Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8576. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_TSoptimisation_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.67423 -1.19859 -0.45398 C -1.52467 -1.56445 0.15496 C -0.57926 -0.57385 0.67717 C -0.91932 0.84519 0.49812 C -2.17212 1.16627 -0.18888 C -3.00865 0.20307 -0.63371 H -3.38391 -1.93681 -0.82764 H -1.26529 -2.61309 0.29657 H -2.40264 2.22429 -0.31945 H -3.94528 0.43966 -1.13406 O 1.5169 1.19269 -0.56842 S 1.99836 -0.16382 -0.59847 O 3.24779 -0.71122 -0.19121 C 0.61835 -0.9679 1.19291 H 1.23767 -0.33413 1.81838 H 0.90273 -2.00989 1.26719 C -0.04886 1.83093 0.84014 H -0.20139 2.86568 0.5594 H 0.81936 1.68966 1.47187 Add virtual bond connecting atoms C17 and O11 Dist= 4.16D+00. Add virtual bond connecting atoms H19 and O11 Dist= 4.18D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3513 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4522 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4655 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4702 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3622 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4644 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.3588 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3511 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0907 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0879 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4397 calculate D2E/DX2 analytically ! ! R14 R(11,17) 2.2007 calculate D2E/DX2 analytically ! ! R15 R(11,19) 2.2128 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4236 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0846 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0826 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0829 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.083 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8635 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6644 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.4721 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7579 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4458 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.7877 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.3752 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.4334 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 121.9172 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.8162 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 121.4252 calculate D2E/DX2 analytically ! ! A12 A(5,4,17) 120.4681 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.8592 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.7211 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4185 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.3167 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.7156 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.9677 calculate D2E/DX2 analytically ! ! A19 A(12,11,17) 121.6375 calculate D2E/DX2 analytically ! ! A20 A(12,11,19) 109.6499 calculate D2E/DX2 analytically ! ! A21 A(11,12,13) 130.5287 calculate D2E/DX2 analytically ! ! A22 A(3,14,15) 123.4568 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 122.3658 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 111.8902 calculate D2E/DX2 analytically ! ! A25 A(4,17,11) 94.8353 calculate D2E/DX2 analytically ! ! A26 A(4,17,18) 122.5256 calculate D2E/DX2 analytically ! ! A27 A(4,17,19) 124.4556 calculate D2E/DX2 analytically ! ! A28 A(11,17,18) 102.2041 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.878 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.9748 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.8753 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.0062 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.1057 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.18 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7725 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.8018 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.2457 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.7988 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -174.899 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.748 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) 6.1518 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.1203 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,17) -173.9563 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 173.8864 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,17) 0.0504 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,15) -163.4434 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,16) -2.0247 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,15) 22.7299 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,16) -175.8514 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.8966 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -179.4988 calculate D2E/DX2 analytically ! ! D23 D(17,4,5,6) 174.7943 calculate D2E/DX2 analytically ! ! D24 D(17,4,5,9) -5.6011 calculate D2E/DX2 analytically ! ! D25 D(3,4,17,11) 61.1325 calculate D2E/DX2 analytically ! ! D26 D(3,4,17,18) 168.9245 calculate D2E/DX2 analytically ! ! D27 D(3,4,17,19) -15.6989 calculate D2E/DX2 analytically ! ! D28 D(5,4,17,11) -112.5417 calculate D2E/DX2 analytically ! ! D29 D(5,4,17,18) -4.7497 calculate D2E/DX2 analytically ! ! D30 D(5,4,17,19) 170.6269 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.7711 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.2785 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.6428 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.3076 calculate D2E/DX2 analytically ! ! D35 D(17,11,12,13) -109.1232 calculate D2E/DX2 analytically ! ! D36 D(19,11,12,13) -80.4084 calculate D2E/DX2 analytically ! ! D37 D(12,11,17,4) -52.3035 calculate D2E/DX2 analytically ! ! D38 D(12,11,17,18) -177.0795 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.674230 -1.198591 -0.453981 2 6 0 -1.524672 -1.564454 0.154957 3 6 0 -0.579262 -0.573852 0.677168 4 6 0 -0.919324 0.845194 0.498122 5 6 0 -2.172115 1.166266 -0.188884 6 6 0 -3.008651 0.203073 -0.633707 7 1 0 -3.383910 -1.936807 -0.827642 8 1 0 -1.265285 -2.613087 0.296570 9 1 0 -2.402637 2.224293 -0.319445 10 1 0 -3.945281 0.439659 -1.134058 11 8 0 1.516898 1.192694 -0.568420 12 16 0 1.998362 -0.163819 -0.598471 13 8 0 3.247793 -0.711223 -0.191208 14 6 0 0.618354 -0.967902 1.192905 15 1 0 1.237668 -0.334131 1.818378 16 1 0 0.902727 -2.009892 1.267188 17 6 0 -0.048863 1.830928 0.840137 18 1 0 -0.201391 2.865675 0.559402 19 1 0 0.819363 1.689658 1.471869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351349 0.000000 3 C 2.461440 1.465536 0.000000 4 C 2.857141 2.508109 1.470167 0.000000 5 C 2.432066 2.827409 2.513014 1.464428 0.000000 6 C 1.452171 2.438921 2.867741 2.461431 1.351074 7 H 1.090060 2.135630 3.462391 3.946057 3.391979 8 H 2.132898 1.089480 2.184940 3.481382 3.916825 9 H 3.436277 3.917969 3.485333 2.184158 1.090691 10 H 2.182187 3.396671 3.954469 3.461919 2.136687 11 O 4.826686 4.168487 3.010990 2.682060 3.708580 12 S 4.787979 3.865385 2.905086 3.276204 4.396563 13 O 5.947851 4.860479 3.926741 4.501386 5.735885 14 C 3.688707 2.454745 1.362184 2.476791 3.775014 15 H 4.605850 3.451259 2.158949 2.790430 4.231656 16 H 4.051574 2.706980 2.146305 3.473161 4.654329 17 C 4.212515 3.765117 2.467965 1.358804 2.451297 18 H 4.864169 4.641195 3.462225 2.145117 2.707707 19 H 4.925045 4.221138 2.776901 2.164332 3.461355 6 7 8 9 10 6 C 0.000000 7 H 2.181173 0.000000 8 H 3.440276 2.491943 0.000000 9 H 2.133388 4.305336 5.007324 0.000000 10 H 1.087934 2.461020 4.306778 2.495649 0.000000 11 O 4.632948 5.820558 4.792986 4.060658 5.542780 12 S 5.020561 5.671407 4.177488 5.014950 5.998161 13 O 6.338362 6.773964 4.921675 6.368756 7.345326 14 C 4.226448 4.586884 2.656717 4.647978 5.312509 15 H 4.932802 5.561383 3.711376 4.936359 6.014864 16 H 4.879497 4.771678 2.450759 5.600996 5.938810 17 C 3.685441 5.300929 4.639441 2.653228 4.584228 18 H 4.048909 5.925888 5.587288 2.455448 4.771800 19 H 4.614876 6.008869 4.923484 3.725040 5.572718 11 12 13 14 15 11 O 0.000000 12 S 1.439735 0.000000 13 O 2.600613 1.423584 0.000000 14 C 2.928792 2.400000 2.982550 0.000000 15 H 2.847098 2.539453 2.867270 1.084634 0.000000 16 H 3.742088 2.844132 3.051687 1.082649 1.795598 17 C 2.200678 3.199959 4.288840 2.898805 2.701777 18 H 2.650163 3.918854 5.025384 3.971098 3.727555 19 H 2.212760 3.018563 3.798332 2.679711 2.095416 16 17 18 19 16 H 0.000000 17 C 3.979924 0.000000 18 H 5.048880 1.082949 0.000000 19 H 3.706145 1.082986 1.804869 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.674230 -1.198591 -0.453981 2 6 0 -1.524672 -1.564454 0.154957 3 6 0 -0.579262 -0.573852 0.677168 4 6 0 -0.919324 0.845194 0.498122 5 6 0 -2.172115 1.166266 -0.188884 6 6 0 -3.008651 0.203073 -0.633707 7 1 0 -3.383910 -1.936807 -0.827642 8 1 0 -1.265285 -2.613087 0.296570 9 1 0 -2.402637 2.224293 -0.319445 10 1 0 -3.945281 0.439659 -1.134058 11 8 0 1.516898 1.192694 -0.568420 12 16 0 1.998362 -0.163819 -0.598471 13 8 0 3.247793 -0.711223 -0.191208 14 6 0 0.618354 -0.967902 1.192905 15 1 0 1.237668 -0.334131 1.818378 16 1 0 0.902727 -2.009892 1.267188 17 6 0 -0.048863 1.830928 0.840137 18 1 0 -0.201391 2.865675 0.559402 19 1 0 0.819363 1.689658 1.471869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522257 0.6856301 0.5884500 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.053562385798 -2.265008474634 -0.857899845430 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.881212639349 -2.956389495783 0.292826206477 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.094646527667 -1.084423131628 1.279661980057 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.737270391948 1.597185222414 0.941314074869 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -4.104702242078 2.203923533725 -0.356939116781 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.685526307216 0.383752659034 -1.197532764389 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -6.394663323464 -3.660034449568 -1.564016801970 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.391042382831 -4.938018713308 0.560435993333 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.540325552553 4.203304834801 -0.603663650416 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -7.455500464397 0.830835527305 -2.143059124705 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 2.866522032002 2.253864737836 -1.074158214352 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S12 Shell 12 SPD 6 bf 33 - 41 3.776356959030 -0.309573390265 -1.130946374371 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O13 Shell 13 SP 6 bf 42 - 45 6.137439300019 -1.344017196248 -0.361330840313 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 1.168519673622 -1.829069869513 2.254263666653 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 2.338853606027 -0.631416328817 3.436236340168 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 1.705906628158 -3.798145639576 2.394638192982 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 -0.092337364830 3.459952409468 1.587628758208 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -0.380573378315 5.415340876062 1.057116492292 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.548371978311 3.192990686146 2.781429227588 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2019361098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.467317733234E-02 A.U. after 22 cycles NFock= 21 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.40D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=3.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.74D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.65D-05 Max=2.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.20D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=9.07D-08 Max=9.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.12D-08 Max=1.83D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.16D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17302 -1.10104 -1.08683 -1.01892 -0.99355 Alpha occ. eigenvalues -- -0.90652 -0.84675 -0.77448 -0.74344 -0.71728 Alpha occ. eigenvalues -- -0.63651 -0.61344 -0.59507 -0.55752 -0.54315 Alpha occ. eigenvalues -- -0.54038 -0.53206 -0.52133 -0.51108 -0.49626 Alpha occ. eigenvalues -- -0.48381 -0.45658 -0.44041 -0.43490 -0.42878 Alpha occ. eigenvalues -- -0.40314 -0.38571 -0.34476 -0.31592 Alpha virt. eigenvalues -- -0.03882 -0.01075 0.02363 0.03167 0.03884 Alpha virt. eigenvalues -- 0.08928 0.10368 0.13719 0.13923 0.15316 Alpha virt. eigenvalues -- 0.16430 0.18111 0.18778 0.19171 0.20381 Alpha virt. eigenvalues -- 0.20772 0.21084 0.21337 0.21517 0.22049 Alpha virt. eigenvalues -- 0.22068 0.22221 0.23337 0.28718 0.29640 Alpha virt. eigenvalues -- 0.30178 0.30800 0.33878 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17302 -1.10104 -1.08683 -1.01892 -0.99355 1 1 C 1S 0.00627 0.27137 -0.19501 0.37454 -0.16301 2 1PX 0.00431 0.07502 -0.04574 0.01225 -0.09740 3 1PY 0.00193 0.06203 -0.04165 0.06458 0.09500 4 1PZ 0.00192 0.03929 -0.02459 0.00671 -0.05139 5 2 C 1S 0.01718 0.29482 -0.18869 0.14523 -0.37169 6 1PX 0.00887 -0.01117 0.02406 -0.16466 -0.03786 7 1PY 0.00751 0.10361 -0.05867 0.00807 -0.01362 8 1PZ 0.00293 -0.00689 0.01132 -0.08580 -0.01929 9 3 C 1S 0.05873 0.36598 -0.16627 -0.28560 -0.30631 10 1PX 0.02716 -0.03539 0.04767 -0.15310 -0.04662 11 1PY 0.00638 0.03753 -0.00074 -0.06926 0.19381 12 1PZ -0.00106 -0.03190 0.02066 -0.06931 -0.01264 13 4 C 1S 0.03866 0.36204 -0.15607 -0.28850 0.29637 14 1PX 0.01777 -0.00863 0.04402 -0.16847 -0.04911 15 1PY -0.00957 -0.05424 0.03422 -0.03013 0.20143 16 1PZ 0.00241 -0.01848 0.01617 -0.07807 -0.03635 17 5 C 1S 0.00950 0.29138 -0.18287 0.13854 0.38732 18 1PX 0.00590 0.03512 -0.00278 -0.13532 0.03102 19 1PY -0.00364 -0.09316 0.06341 -0.09788 0.00827 20 1PZ 0.00228 0.01797 -0.00338 -0.07039 0.01631 21 6 C 1S 0.00519 0.26543 -0.19018 0.36334 0.18176 22 1PX 0.00375 0.09292 -0.05817 0.04089 0.04700 23 1PY -0.00047 -0.01378 0.01247 -0.05465 0.13702 24 1PZ 0.00169 0.04925 -0.03151 0.02232 0.02491 25 7 H 1S 0.00107 0.07843 -0.05959 0.14450 -0.06644 26 8 H 1S 0.00678 0.09070 -0.05850 0.03579 -0.17070 27 9 H 1S 0.00264 0.09078 -0.05593 0.03244 0.17877 28 10 H 1S 0.00080 0.07567 -0.05732 0.13828 0.07268 29 11 O 1S 0.41813 0.25155 0.55060 0.12250 0.02746 30 1PX 0.10418 -0.00796 0.04679 0.05293 -0.01239 31 1PY -0.22409 -0.07224 -0.16708 -0.04092 0.01092 32 1PZ 0.01530 0.01111 -0.01047 -0.03805 0.01071 33 12 S 1S 0.62741 -0.02522 0.03378 0.02777 -0.00594 34 1PX 0.15299 -0.18770 -0.25924 0.01761 0.03452 35 1PY 0.12945 0.14968 0.31745 0.07334 0.01630 36 1PZ 0.10373 -0.01813 -0.06010 -0.04464 -0.01534 37 1D 0 -0.05791 0.00168 -0.01030 -0.00997 -0.00327 38 1D+1 0.02774 -0.01801 -0.02295 0.00367 0.00412 39 1D-1 -0.01300 0.00822 0.01207 -0.00056 0.00156 40 1D+2 -0.00337 -0.03460 -0.06951 -0.01468 0.00204 41 1D-2 -0.07900 0.00742 -0.00235 -0.00858 -0.00582 42 13 O 1S 0.46513 -0.31020 -0.47483 -0.01908 0.04266 43 1PX -0.22636 0.09026 0.13071 0.00795 -0.00265 44 1PY 0.12860 -0.03361 -0.03201 0.01099 0.00908 45 1PZ -0.06324 0.03629 0.04424 -0.01048 -0.00839 46 14 C 1S 0.08223 0.17437 -0.06528 -0.31853 -0.29999 47 1PX 0.01390 -0.08917 0.03449 0.07775 0.09938 48 1PY 0.02322 0.04166 0.00053 -0.06294 0.02051 49 1PZ -0.02584 -0.03937 0.01297 0.02747 0.04350 50 15 H 1S 0.05054 0.06362 -0.01889 -0.14272 -0.08982 51 16 H 1S 0.03063 0.05270 -0.02951 -0.10780 -0.13550 52 17 C 1S 0.03105 0.19162 -0.04250 -0.33773 0.30960 53 1PX 0.00560 -0.04944 0.04030 0.04104 -0.09271 54 1PY -0.01921 -0.08022 0.01941 0.09269 -0.02845 55 1PZ -0.00217 -0.02667 0.00313 0.00634 -0.04022 56 18 H 1S 0.00715 0.06331 -0.01495 -0.11616 0.14280 57 19 H 1S 0.02590 0.07581 -0.00198 -0.14978 0.09341 6 7 8 9 10 O O O O O Eigenvalues -- -0.90652 -0.84675 -0.77448 -0.74344 -0.71728 1 1 C 1S 0.29800 0.27674 0.09731 -0.14426 -0.18892 2 1PX 0.09558 -0.18587 -0.14778 0.00322 0.04321 3 1PY -0.16064 0.07378 0.16879 0.10755 0.12924 4 1PZ 0.05108 -0.10048 -0.07742 0.00428 0.02097 5 2 C 1S 0.27334 -0.20963 -0.29003 0.06261 0.12456 6 1PX -0.17110 -0.12552 -0.02263 0.15821 0.19172 7 1PY -0.03870 -0.05731 0.20546 0.04156 0.04475 8 1PZ -0.08899 -0.07077 -0.00901 0.09186 0.09735 9 3 C 1S -0.14609 -0.17292 0.21327 0.14900 0.13244 10 1PX -0.15461 0.23257 -0.03684 -0.04966 -0.09731 11 1PY 0.04240 -0.01267 0.31126 -0.10746 -0.11472 12 1PZ -0.07070 0.11222 -0.01060 0.00029 -0.07560 13 4 C 1S 0.12446 -0.18822 0.22234 -0.14206 -0.15478 14 1PX 0.13477 0.18399 0.10742 0.09445 0.13016 15 1PY 0.13902 0.12582 -0.28414 -0.05854 -0.04870 16 1PZ 0.06158 0.08752 0.06720 0.04545 0.06942 17 5 C 1S -0.29293 -0.18496 -0.28081 -0.07709 -0.11262 18 1PX 0.14986 -0.14612 0.07120 -0.15375 -0.18828 19 1PY 0.05952 -0.02931 -0.18795 -0.05698 -0.07279 20 1PZ 0.07777 -0.08208 0.04142 -0.08441 -0.10302 21 6 C 1S -0.27051 0.29839 0.09990 0.16309 0.18966 22 1PX -0.02486 -0.12403 -0.05228 -0.06213 -0.08116 23 1PY -0.20653 -0.15331 -0.22766 0.07112 0.09685 24 1PZ -0.01358 -0.06748 -0.02642 -0.03322 -0.04501 25 7 H 1S 0.14924 0.18563 0.04965 -0.11135 -0.16227 26 8 H 1S 0.11326 -0.08261 -0.25366 0.03430 0.06585 27 9 H 1S -0.12083 -0.07383 -0.24945 -0.04238 -0.06290 28 10 H 1S -0.13066 0.19427 0.05048 0.12451 0.15491 29 11 O 1S 0.04421 -0.04155 -0.01870 0.41413 -0.30636 30 1PX -0.02158 -0.04133 0.00451 -0.07701 0.04809 31 1PY 0.02667 0.01600 -0.02191 0.24305 -0.16525 32 1PZ 0.02002 0.05804 -0.01608 0.02738 0.01087 33 12 S 1S -0.02881 0.01399 -0.00420 -0.41185 0.31873 34 1PX 0.03910 -0.04096 0.00754 0.06736 -0.00884 35 1PY 0.01808 -0.03747 0.01414 0.03900 -0.01247 36 1PZ -0.02131 0.06219 -0.02165 -0.00184 -0.04454 37 1D 0 -0.00407 0.01000 -0.00363 -0.00978 0.00053 38 1D+1 0.00456 -0.00590 0.00107 0.00576 -0.00157 39 1D-1 0.00296 0.00269 0.00039 0.00234 0.00492 40 1D+2 0.00341 0.00475 0.00200 0.00522 0.00337 41 1D-2 -0.00620 0.00711 -0.00392 -0.00931 0.00274 42 13 O 1S 0.05743 -0.04008 0.02129 0.41339 -0.30040 43 1PX 0.00656 -0.01491 0.00988 0.19745 -0.15872 44 1PY 0.00794 -0.00981 0.00492 -0.06546 0.07544 45 1PZ -0.01020 0.02371 -0.01081 0.04608 -0.07601 46 14 C 1S -0.33353 0.31327 -0.17105 -0.10149 -0.23591 47 1PX 0.03678 0.09582 -0.09067 -0.15884 -0.12047 48 1PY 0.00190 0.01743 0.15330 -0.01493 0.01909 49 1PZ 0.01289 0.05453 -0.04079 -0.02247 -0.11792 50 15 H 1S -0.13168 0.20720 -0.07955 -0.11047 -0.17630 51 16 H 1S -0.14756 0.15107 -0.18133 -0.06681 -0.14732 52 17 C 1S 0.36921 0.27332 -0.15731 0.13485 0.21070 53 1PX -0.02350 0.09428 -0.01833 0.13393 0.11341 54 1PY -0.00839 0.04146 -0.18233 0.07328 0.09886 55 1PZ -0.00521 0.05156 0.00598 0.03213 0.08355 56 18 H 1S 0.16669 0.13276 -0.17660 0.09245 0.13463 57 19 H 1S 0.15251 0.19198 -0.07393 0.12942 0.16505 11 12 13 14 15 O O O O O Eigenvalues -- -0.63651 -0.61344 -0.59507 -0.55752 -0.54315 1 1 C 1S -0.03797 -0.03295 0.18297 -0.00372 -0.02363 2 1PX 0.27387 0.13037 -0.09485 0.04321 -0.17817 3 1PY 0.20242 -0.27613 -0.12507 -0.01515 -0.09209 4 1PZ 0.14630 0.07012 -0.05129 0.11290 -0.04169 5 2 C 1S 0.00096 0.08034 -0.17613 0.00316 0.00054 6 1PX -0.13069 -0.19183 -0.07854 -0.13411 0.08863 7 1PY 0.24105 -0.19615 0.20813 -0.02889 -0.05090 8 1PZ -0.06723 -0.10026 -0.04397 0.05643 0.11810 9 3 C 1S -0.10420 -0.02223 0.20662 -0.00472 0.03846 10 1PX -0.14978 0.07375 0.15115 -0.03637 -0.18664 11 1PY 0.07013 0.27678 -0.03143 0.04514 0.06427 12 1PZ -0.07315 0.04560 0.06703 0.23944 0.02673 13 4 C 1S -0.09561 -0.01378 -0.21642 0.00892 0.05790 14 1PX -0.09727 0.19797 -0.10829 -0.03610 -0.14443 15 1PY -0.14394 -0.19410 -0.12911 -0.00023 -0.14772 16 1PZ -0.04988 0.11247 -0.05125 0.22196 0.01079 17 5 C 1S -0.00509 0.07299 0.17498 -0.01040 0.02108 18 1PX -0.00359 -0.25060 -0.04004 -0.11150 0.06942 19 1PY -0.28107 0.05462 0.21453 -0.06446 0.03202 20 1PZ -0.00026 -0.13217 -0.02221 0.05495 0.08970 21 6 C 1S -0.03541 -0.02205 -0.19135 0.01427 -0.02364 22 1PX 0.32008 -0.01647 0.14885 0.02122 -0.13933 23 1PY -0.02037 0.31868 -0.03005 0.06241 0.00061 24 1PZ 0.17154 -0.00822 0.07915 0.09693 -0.02854 25 7 H 1S -0.26080 0.03423 0.20643 -0.04348 0.12941 26 8 H 1S -0.17266 0.11684 -0.24694 0.00336 0.06312 27 9 H 1S -0.17884 0.10877 0.24492 -0.03854 0.01560 28 10 H 1S -0.25095 0.04498 -0.21364 -0.02774 0.08427 29 11 O 1S 0.01440 -0.02444 -0.01762 -0.09485 0.21465 30 1PX -0.02989 -0.05815 0.02376 0.38123 0.10636 31 1PY 0.04176 -0.02284 0.01436 -0.03069 0.46097 32 1PZ 0.10930 0.14168 0.01002 -0.31978 0.11502 33 12 S 1S -0.00464 -0.02122 0.01887 -0.05709 -0.02834 34 1PX -0.01877 -0.04897 0.02089 0.25094 0.30917 35 1PY -0.02875 -0.00119 0.01195 0.25481 -0.10778 36 1PZ 0.10577 0.12170 -0.02686 -0.34200 0.08473 37 1D 0 0.01170 0.00905 -0.00255 -0.01964 0.01201 38 1D+1 -0.00050 -0.00260 -0.00306 -0.01349 0.02006 39 1D-1 0.00669 0.01315 0.00490 -0.00725 0.00382 40 1D+2 0.00202 0.00528 0.00625 -0.01537 0.04718 41 1D-2 0.00559 -0.00121 0.00460 0.04072 0.03126 42 13 O 1S -0.02775 0.02371 -0.01431 0.02073 -0.30835 43 1PX -0.03995 0.00150 0.00132 0.24927 -0.37241 44 1PY -0.00380 -0.00669 0.02810 0.20079 0.23092 45 1PZ 0.06186 0.08418 -0.03910 -0.27277 -0.12222 46 14 C 1S 0.06895 -0.06384 -0.02640 0.07258 -0.01750 47 1PX 0.26174 0.06042 -0.28339 -0.08718 0.09349 48 1PY 0.00671 0.31867 0.16847 0.02887 -0.04057 49 1PZ 0.13066 0.04929 -0.13359 0.24560 0.14294 50 15 H 1S 0.19237 0.13904 -0.10461 0.09960 0.07632 51 16 H 1S 0.07701 -0.20877 -0.18183 0.01070 0.04506 52 17 C 1S 0.06620 -0.05639 0.02969 0.04862 -0.03187 53 1PX 0.22779 0.18636 0.19733 -0.08694 0.14001 54 1PY 0.12372 -0.25310 0.29071 0.00750 0.04044 55 1PZ 0.10043 0.12681 0.07419 0.18120 0.07855 56 18 H 1S 0.06962 -0.22119 0.17919 0.00318 -0.01281 57 19 H 1S 0.19311 0.15226 0.12408 0.04010 0.10448 16 17 18 19 20 O O O O O Eigenvalues -- -0.54038 -0.53206 -0.52133 -0.51108 -0.49626 1 1 C 1S -0.01874 0.02982 0.03967 -0.05926 0.01326 2 1PX -0.14381 0.23870 0.14177 0.11281 -0.13937 3 1PY 0.01810 0.08549 0.16410 0.00894 0.31058 4 1PZ -0.03742 0.13782 0.05876 0.03981 0.11137 5 2 C 1S 0.02750 0.06305 -0.00603 0.06004 0.05877 6 1PX 0.12959 -0.13648 -0.08391 -0.06904 0.07709 7 1PY 0.02821 0.43237 -0.00443 -0.11719 -0.08650 8 1PZ 0.11582 -0.05371 -0.06259 -0.04967 0.23408 9 3 C 1S 0.02753 0.04866 -0.03630 0.02311 -0.04324 10 1PX -0.17773 -0.17589 0.24416 0.10704 -0.02532 11 1PY -0.03006 -0.02000 -0.15018 0.09924 -0.16393 12 1PZ -0.02487 -0.06071 0.10374 0.05003 0.18603 13 4 C 1S 0.01265 -0.04082 -0.03513 -0.00963 -0.05700 14 1PX -0.17008 0.14922 0.15288 -0.09264 -0.13820 15 1PY -0.04998 0.05276 0.26961 -0.03083 0.17622 16 1PZ -0.00020 0.08983 0.04720 -0.12107 0.13566 17 5 C 1S 0.00865 -0.06461 -0.00949 -0.07092 0.04742 18 1PX 0.10820 -0.08236 -0.06666 0.10275 0.03482 19 1PY 0.10642 0.44210 -0.03222 -0.08598 0.14999 20 1PZ 0.10784 -0.04158 -0.05674 0.00898 0.20454 21 6 C 1S -0.01638 -0.03129 0.03961 0.05607 0.01907 22 1PX -0.15817 -0.27344 0.18182 -0.10214 -0.00888 23 1PY -0.09521 -0.04122 -0.06942 0.01914 -0.31115 24 1PZ -0.04459 -0.14045 0.07957 -0.08902 0.18103 25 7 H 1S 0.06095 -0.17517 -0.14804 -0.10528 -0.11498 26 8 H 1S 0.02827 -0.29395 -0.02417 0.08825 0.12708 27 9 H 1S 0.05597 0.29651 -0.01679 -0.10727 0.11179 28 10 H 1S 0.09040 0.19239 -0.13309 0.13125 -0.09778 29 11 O 1S -0.21343 0.03821 0.02683 0.03378 0.04321 30 1PX 0.27727 -0.00525 0.19599 -0.00856 -0.15286 31 1PY -0.24541 0.05225 0.17504 0.06831 -0.03280 32 1PZ 0.29214 -0.04373 0.25837 -0.06621 -0.02341 33 12 S 1S -0.09527 -0.00606 -0.08667 -0.00611 0.03402 34 1PX -0.01286 0.02651 0.20371 0.00965 -0.09591 35 1PY 0.30733 -0.02844 0.11301 -0.01945 -0.12898 36 1PZ 0.30704 -0.00845 0.25493 0.03154 -0.02706 37 1D 0 0.02223 0.00141 0.01836 0.00981 -0.00815 38 1D+1 0.00642 0.00433 0.02154 0.00794 -0.00178 39 1D-1 0.03615 -0.00786 0.02525 -0.01219 -0.00881 40 1D+2 -0.04111 0.00324 0.02640 0.00995 -0.01070 41 1D-2 0.05557 -0.00218 0.05739 0.00515 -0.05120 42 13 O 1S 0.11569 -0.02992 -0.13294 -0.02117 0.00948 43 1PX 0.23926 -0.04960 -0.11462 -0.04906 -0.10347 44 1PY 0.18649 0.00007 0.33552 0.02213 -0.22316 45 1PZ 0.38924 -0.01837 0.16018 0.03569 -0.03747 46 14 C 1S -0.03252 0.02111 0.00719 0.03673 -0.03666 47 1PX 0.11004 0.13419 -0.24385 0.01150 -0.05798 48 1PY 0.04295 0.00302 0.05539 0.46127 0.31331 49 1PZ 0.10125 0.10220 -0.12772 0.08447 0.13345 50 15 H 1S 0.10178 0.10351 -0.12329 0.22848 0.15403 51 16 H 1S -0.02156 0.03048 -0.09123 -0.28675 -0.23910 52 17 C 1S -0.01703 -0.02088 -0.00618 -0.03620 -0.02947 53 1PX 0.05134 -0.11923 -0.17779 -0.19287 0.03531 54 1PY 0.09506 -0.06123 -0.19338 0.40301 -0.15476 55 1PZ 0.09781 -0.05910 -0.10556 -0.25282 0.16991 56 18 H 1S 0.03222 -0.02117 -0.10506 0.33343 -0.16448 57 19 H 1S 0.07055 -0.09726 -0.12917 -0.26020 0.10859 21 22 23 24 25 O O O O O Eigenvalues -- -0.48381 -0.45658 -0.44041 -0.43490 -0.42878 1 1 C 1S 0.00234 0.02950 0.00508 0.01657 0.00880 2 1PX -0.09275 -0.25473 0.10708 -0.04363 -0.03290 3 1PY -0.17427 -0.05804 0.06300 0.28069 0.08513 4 1PZ 0.29434 -0.14085 -0.22746 0.07771 0.00077 5 2 C 1S -0.04319 0.01328 -0.00055 -0.02483 -0.00682 6 1PX -0.23648 0.27164 0.11792 -0.06769 0.00446 7 1PY 0.05966 0.11701 -0.06052 -0.29947 -0.08845 8 1PZ 0.20213 0.16932 -0.20409 0.04293 0.02777 9 3 C 1S 0.03915 0.05874 0.00709 0.00817 0.01726 10 1PX -0.08283 -0.25522 0.04466 0.02259 -0.02850 11 1PY 0.03342 -0.08689 0.06344 0.34747 0.12428 12 1PZ 0.21764 -0.07895 -0.06894 0.01635 0.00758 13 4 C 1S 0.02333 -0.06488 0.00993 0.01451 0.00738 14 1PX -0.07805 0.28789 -0.02101 0.15391 0.11401 15 1PY -0.01416 0.04689 -0.03771 -0.31043 -0.09810 16 1PZ 0.27793 0.07752 0.15610 0.05844 0.03816 17 5 C 1S -0.03645 -0.00933 -0.00209 -0.01533 -0.02108 18 1PX -0.22903 -0.26457 -0.00675 -0.13594 -0.09248 19 1PY -0.12645 -0.03617 0.05137 0.24678 0.07622 20 1PZ 0.21288 -0.21807 -0.07097 -0.02204 -0.06385 21 6 C 1S -0.00075 -0.02810 0.00437 0.01578 0.00644 22 1PX -0.13925 0.29063 0.11211 0.05239 0.06818 23 1PY 0.19315 0.07023 -0.05668 -0.25988 -0.06919 24 1PZ 0.27787 0.09687 -0.13028 0.11861 0.03436 25 7 H 1S 0.06254 0.23285 -0.02685 -0.15614 -0.02718 26 8 H 1S -0.08988 -0.01428 0.04976 0.22772 0.07529 27 9 H 1S -0.09680 0.03432 0.05029 0.23334 0.07993 28 10 H 1S 0.02520 -0.24724 -0.03878 -0.12428 -0.07398 29 11 O 1S 0.03521 0.00082 0.03439 -0.00840 -0.00351 30 1PX -0.03048 -0.06644 0.45886 -0.16752 0.37151 31 1PY -0.04701 -0.01055 0.13433 -0.00623 -0.01417 32 1PZ 0.03078 -0.11042 -0.34548 -0.14441 0.53565 33 12 S 1S 0.00520 -0.01368 -0.00912 0.00388 -0.00401 34 1PX -0.09616 0.00800 0.00687 -0.01152 0.04260 35 1PY -0.08898 0.01891 -0.06181 0.03619 -0.04203 36 1PZ 0.15556 0.00934 0.03247 0.00340 0.01511 37 1D 0 0.00405 0.00690 0.02726 0.01324 -0.03945 38 1D+1 0.03338 0.02231 0.04993 0.03491 -0.10721 39 1D-1 -0.02197 -0.02009 -0.08536 -0.02378 0.09561 40 1D+2 -0.03999 0.01382 -0.12544 0.05302 -0.10619 41 1D-2 -0.03431 -0.00598 0.02705 0.01262 -0.01517 42 13 O 1S -0.00249 -0.00709 -0.00204 -0.00062 0.00181 43 1PX -0.19385 -0.03196 -0.22758 0.01803 0.06402 44 1PY -0.19371 0.06916 -0.36882 0.23918 -0.45338 45 1PZ 0.26927 0.07967 0.38644 0.12966 -0.40711 46 14 C 1S -0.01832 -0.04740 -0.01125 -0.01934 -0.01046 47 1PX -0.11258 0.19612 0.04135 0.04795 0.03912 48 1PY -0.16932 0.11057 0.00990 -0.19103 -0.04996 49 1PZ -0.00285 0.20427 -0.07655 -0.04439 0.01911 50 15 H 1S -0.13856 0.19184 -0.01339 -0.11023 -0.01427 51 16 H 1S 0.08859 -0.05927 -0.00323 0.15355 0.04700 52 17 C 1S 0.01601 0.04173 0.02307 -0.02393 -0.01653 53 1PX -0.20628 -0.20758 -0.08818 0.03074 -0.07815 54 1PY 0.13114 -0.04061 0.03124 0.15224 0.07987 55 1PZ 0.02575 -0.18048 0.22636 -0.07737 -0.12075 56 18 H 1S 0.11990 0.05608 0.00005 0.13494 0.09392 57 19 H 1S -0.13311 -0.18395 0.04357 -0.06823 -0.11501 26 27 28 29 30 O O O O V Eigenvalues -- -0.40314 -0.38571 -0.34476 -0.31592 -0.03882 1 1 C 1S 0.00388 0.00109 0.00059 0.00292 -0.00074 2 1PX 0.08239 0.19917 0.02236 0.12119 -0.17241 3 1PY 0.00936 0.00339 -0.00063 -0.00021 0.00130 4 1PZ -0.07829 -0.39246 -0.04353 -0.21111 0.32409 5 2 C 1S -0.02154 0.00000 -0.00164 -0.00787 -0.00533 6 1PX -0.11863 0.21398 -0.05398 0.14129 0.13009 7 1PY -0.03394 -0.00550 0.00025 -0.00475 -0.00770 8 1PZ 0.10157 -0.38914 0.10271 -0.29646 -0.26253 9 3 C 1S 0.01611 0.01251 0.00060 0.00162 0.00749 10 1PX -0.14470 -0.03387 -0.10320 -0.06226 0.15656 11 1PY 0.01515 0.02700 0.00214 -0.01797 0.02576 12 1PZ 0.40932 0.04240 0.18066 0.17129 -0.30705 13 4 C 1S 0.01011 0.00632 0.00735 0.00246 0.00196 14 1PX -0.00962 -0.19200 -0.11053 0.10882 0.04604 15 1PY -0.03436 -0.00690 0.01361 -0.01635 -0.01973 16 1PZ -0.02386 0.41562 0.23284 -0.21210 -0.09059 17 5 C 1S 0.00434 -0.01374 -0.00631 0.00685 -0.00786 18 1PX 0.21191 -0.15130 0.06082 -0.13003 0.14416 19 1PY 0.00555 0.00424 -0.00187 0.00277 0.00073 20 1PZ -0.33844 0.20735 -0.13903 0.26761 -0.29289 21 6 C 1S 0.00207 0.00260 0.00201 -0.00154 0.00027 22 1PX 0.19099 0.02077 0.12821 -0.14826 -0.09364 23 1PY -0.01281 0.00207 0.00332 -0.00227 -0.00041 24 1PZ -0.39705 -0.00188 -0.22770 0.26628 0.17657 25 7 H 1S -0.02905 0.00315 0.00123 -0.00544 -0.00143 26 8 H 1S 0.00466 0.00607 0.00013 -0.00520 0.00380 27 9 H 1S 0.00501 0.00494 -0.00140 0.00175 0.00428 28 10 H 1S 0.01552 -0.01427 -0.00375 0.00405 -0.00173 29 11 O 1S -0.01987 0.03876 0.03066 -0.04396 0.03952 30 1PX -0.13866 -0.28216 -0.05097 0.03641 -0.07463 31 1PY -0.22244 -0.15185 0.39265 0.12774 -0.00725 32 1PZ 0.05349 0.17202 0.15437 0.04748 0.20231 33 12 S 1S -0.10074 -0.09940 0.43475 0.20591 0.03706 34 1PX 0.03851 -0.00908 -0.21020 -0.01400 0.03078 35 1PY 0.04901 -0.00396 -0.21014 -0.01266 -0.06050 36 1PZ 0.03629 0.07985 -0.08871 -0.14850 -0.23550 37 1D 0 -0.04633 -0.04609 0.14191 0.06777 0.02057 38 1D+1 0.04239 -0.00823 -0.05687 0.01220 0.02156 39 1D-1 -0.01032 0.03059 0.06896 0.01620 0.04578 40 1D+2 -0.01569 0.06073 0.04089 -0.02751 0.00711 41 1D-2 -0.11603 -0.08056 0.24091 0.08325 0.00006 42 13 O 1S -0.01589 -0.00972 0.01716 0.00002 0.00088 43 1PX -0.22567 -0.03494 0.41991 0.07148 -0.03391 44 1PY -0.07952 0.14360 0.07742 -0.09428 0.02589 45 1PZ 0.06380 -0.18465 0.13482 0.21734 0.14011 46 14 C 1S -0.03467 -0.00435 -0.02211 -0.04635 -0.02741 47 1PX -0.27688 -0.01220 -0.00103 -0.24571 -0.18184 48 1PY -0.13635 -0.01756 -0.00796 -0.08683 -0.05231 49 1PZ 0.38129 0.04581 -0.02231 0.40840 0.32491 50 15 H 1S -0.04008 -0.00083 -0.03262 0.00816 0.04209 51 16 H 1S 0.05010 0.01149 -0.00583 0.01455 0.00947 52 17 C 1S -0.00396 -0.02345 -0.02258 0.00993 -0.01974 53 1PX 0.04191 -0.20858 -0.10710 0.21721 -0.25963 54 1PY 0.01257 0.10000 0.03040 -0.07710 0.08187 55 1PZ -0.02075 0.21364 0.10462 -0.33097 0.38706 56 18 H 1S 0.00829 0.04901 0.00526 -0.00974 -0.00226 57 19 H 1S 0.01039 -0.06675 -0.03699 0.00777 -0.01077 31 32 33 34 35 V V V V V Eigenvalues -- -0.01075 0.02363 0.03167 0.03884 0.08928 1 1 C 1S -0.00060 0.00036 0.00014 -0.00008 0.00041 2 1PX -0.00917 -0.13171 -0.04582 -0.20535 0.15477 3 1PY -0.00025 0.00005 -0.00050 0.00159 0.00002 4 1PZ 0.01686 0.25094 0.09004 0.38734 -0.29437 5 2 C 1S -0.00578 0.00397 0.01251 0.00461 -0.00091 6 1PX 0.06903 0.11833 0.16438 0.13482 -0.15502 7 1PY -0.00653 0.00299 0.01244 0.00461 0.00001 8 1PZ -0.14660 -0.21452 -0.27688 -0.24461 0.28995 9 3 C 1S 0.00036 -0.00306 0.00276 -0.02702 -0.03302 10 1PX -0.10282 0.03376 -0.18935 0.07394 0.17504 11 1PY 0.00258 -0.01010 -0.01103 -0.01212 -0.01451 12 1PZ 0.16939 -0.04023 0.40348 -0.15019 -0.36547 13 4 C 1S -0.00554 0.00958 -0.00026 0.02342 0.03489 14 1PX 0.09546 -0.12323 -0.08418 -0.13788 -0.17686 15 1PY -0.00750 0.00374 0.02237 0.00861 0.00440 16 1PZ -0.18508 0.24577 0.17585 0.29250 0.37383 17 5 C 1S -0.00067 0.00223 0.00709 0.00043 -0.00416 18 1PX 0.10017 0.05468 0.22678 -0.06571 0.16697 19 1PY -0.00072 -0.00142 -0.00447 0.00151 -0.00101 20 1PZ -0.18921 -0.09209 -0.39427 0.12425 -0.31644 21 6 C 1S -0.00004 0.00039 0.00065 0.00035 0.00129 22 1PX -0.12140 0.02767 -0.16506 0.16276 -0.16043 23 1PY -0.00096 0.00049 0.00265 0.00110 0.00287 24 1PZ 0.22668 -0.05053 0.31210 -0.30334 0.30356 25 7 H 1S -0.00160 0.00109 0.00412 0.00190 -0.00075 26 8 H 1S 0.00067 -0.00383 -0.00452 -0.00416 -0.00193 27 9 H 1S 0.00117 0.00032 -0.00305 0.00014 0.00407 28 10 H 1S -0.00017 0.00112 0.00285 0.00013 -0.00091 29 11 O 1S 0.01016 -0.10487 0.01701 0.01816 -0.05383 30 1PX 0.10890 -0.29279 0.07423 0.22633 0.04637 31 1PY 0.06430 0.14840 -0.07870 -0.04350 0.09026 32 1PZ -0.29734 -0.13427 0.07534 -0.05722 -0.01866 33 12 S 1S 0.03130 0.15151 -0.08185 -0.06978 0.00542 34 1PX -0.25676 0.38145 -0.02552 -0.32328 -0.18631 35 1PY -0.13227 0.42772 -0.06291 -0.20788 0.11399 36 1PZ 0.63121 0.26527 -0.23745 0.04596 0.02631 37 1D 0 -0.04531 0.11717 -0.02516 -0.08923 -0.01437 38 1D+1 -0.03709 -0.08453 0.02556 0.05409 0.04064 39 1D-1 -0.02616 -0.02472 -0.00580 -0.01150 -0.01853 40 1D+2 0.01178 0.01106 -0.01379 0.00140 0.06944 41 1D-2 0.03261 0.07160 -0.03585 -0.03805 -0.00994 42 13 O 1S -0.00575 -0.09078 0.02923 0.06280 0.05288 43 1PX 0.15335 0.12419 -0.07889 -0.05262 -0.07890 44 1PY 0.05033 -0.34556 0.08311 0.18639 0.00997 45 1PZ -0.31806 -0.03315 0.07464 -0.08415 -0.06032 46 14 C 1S -0.04570 -0.00320 0.04535 -0.02545 -0.02036 47 1PX -0.08638 -0.01176 0.21008 -0.10046 -0.12886 48 1PY -0.04194 -0.01301 0.07076 -0.03059 -0.04173 49 1PZ 0.11210 -0.00549 -0.32491 0.16232 0.18315 50 15 H 1S -0.04627 -0.00121 -0.02350 0.00837 0.03033 51 16 H 1S -0.00821 0.00695 -0.00292 -0.00985 -0.00392 52 17 C 1S 0.00584 -0.00750 0.00237 0.00816 -0.01241 53 1PX -0.09000 0.10406 0.12726 0.21515 0.14501 54 1PY 0.02385 -0.02810 -0.03432 -0.05731 -0.03279 55 1PZ 0.15331 -0.15655 -0.18544 -0.31114 -0.19902 56 18 H 1S -0.00996 0.00791 0.00671 0.01703 0.02218 57 19 H 1S 0.01770 -0.01255 -0.00038 0.00088 -0.01053 36 37 38 39 40 V V V V V Eigenvalues -- 0.10368 0.13719 0.13923 0.15316 0.16430 1 1 C 1S -0.00084 0.08103 0.01228 -0.17724 0.15972 2 1PX -0.03245 -0.08233 0.12858 0.06474 -0.18821 3 1PY 0.00420 0.27830 0.04025 -0.35118 0.33294 4 1PZ 0.05555 -0.04906 0.06170 0.03264 -0.09762 5 2 C 1S 0.00392 0.07020 0.17726 -0.10076 -0.14406 6 1PX 0.03708 0.02788 0.31827 -0.08502 -0.28397 7 1PY 0.00680 0.19789 0.26285 -0.13751 -0.11786 8 1PZ -0.06334 0.02167 0.18371 -0.04258 -0.15596 9 3 C 1S 0.00143 0.09699 -0.19049 0.39995 0.22260 10 1PX -0.06684 -0.01948 0.35283 -0.14349 -0.14646 11 1PY 0.02216 0.50226 0.20662 0.24333 -0.20000 12 1PZ 0.10981 -0.01798 0.16975 -0.09902 -0.08252 13 4 C 1S -0.01681 -0.07096 -0.09417 -0.36506 -0.18530 14 1PX 0.04622 -0.21453 0.35484 0.10584 0.25662 15 1PY 0.01328 0.45049 -0.01714 0.34768 -0.04362 16 1PZ -0.12010 -0.10706 0.16935 0.07780 0.14055 17 5 C 1S -0.00313 -0.09126 0.14918 0.12788 0.15502 18 1PX -0.04199 -0.13290 0.33163 0.18398 0.32375 19 1PY 0.00318 0.16951 -0.02911 -0.06683 0.08939 20 1PZ 0.06513 -0.07960 0.18712 0.09425 0.17442 21 6 C 1S -0.00122 -0.07386 -0.01440 0.18189 -0.13830 22 1PX 0.02931 -0.04883 0.09295 0.11973 0.02154 23 1PY 0.00321 0.28949 0.07371 -0.32753 0.40718 24 1PZ -0.05732 -0.02086 0.04669 0.06752 0.00958 25 7 H 1S 0.00269 0.07728 0.17549 -0.05925 -0.07484 26 8 H 1S 0.00528 0.19753 0.00991 -0.03460 0.12252 27 9 H 1S -0.00448 -0.19416 -0.00371 0.01712 -0.15390 28 10 H 1S -0.00193 -0.08600 0.14955 0.08516 0.06621 29 11 O 1S -0.16883 0.00330 -0.00008 -0.00060 -0.00123 30 1PX 0.01069 -0.00211 0.00288 0.00324 0.00233 31 1PY 0.33688 -0.01008 0.00341 -0.00087 0.00286 32 1PZ 0.08702 -0.00545 -0.00064 -0.00183 0.00190 33 12 S 1S 0.00203 0.00115 0.00105 0.00103 -0.00004 34 1PX -0.46665 0.01517 -0.00077 -0.00172 -0.00600 35 1PY 0.54428 -0.01436 -0.00051 -0.00295 0.00373 36 1PZ -0.12167 0.00583 0.00653 0.00210 -0.00169 37 1D 0 0.03471 -0.00330 -0.00067 -0.00197 0.00099 38 1D+1 0.10629 -0.00426 -0.00119 0.00091 0.00264 39 1D-1 -0.05696 0.00166 0.00039 0.00022 -0.00028 40 1D+2 0.28888 -0.00843 0.00121 -0.00214 0.00163 41 1D-2 -0.01531 -0.00149 0.00177 -0.00097 0.00060 42 13 O 1S 0.17381 -0.00560 -0.00031 -0.00050 0.00170 43 1PX -0.31319 0.00959 0.00130 0.00221 -0.00222 44 1PY -0.03698 0.00025 0.00000 0.00147 0.00044 45 1PZ -0.12203 0.00440 -0.00132 -0.00080 -0.00223 46 14 C 1S 0.01131 0.02291 -0.05321 -0.08726 -0.05926 47 1PX 0.03727 -0.06888 0.12368 0.06585 0.04691 48 1PY 0.01036 0.08583 0.01735 0.01469 -0.06197 49 1PZ -0.05071 0.01106 0.09555 0.04674 -0.00475 50 15 H 1S -0.01577 -0.08307 -0.14280 -0.00651 0.09391 51 16 H 1S 0.01926 0.14356 0.04613 0.10768 -0.04257 52 17 C 1S -0.01204 -0.03694 -0.08056 0.04062 0.02727 53 1PX -0.08657 0.02799 0.13265 0.01975 0.04274 54 1PY 0.02380 0.11915 0.07619 0.04977 -0.02121 55 1PZ 0.10197 -0.04657 0.09541 -0.02593 0.03854 56 18 H 1S -0.01483 -0.14493 0.06291 -0.11809 0.02990 57 19 H 1S -0.00040 0.09868 -0.12397 -0.02630 -0.11095 41 42 43 44 45 V V V V V Eigenvalues -- 0.18111 0.18778 0.19171 0.20381 0.20772 1 1 C 1S 0.25493 0.23384 0.04089 0.42269 -0.03100 2 1PX 0.28078 -0.05745 0.29873 0.06225 -0.06018 3 1PY -0.03568 -0.01493 0.12498 -0.15215 0.03075 4 1PZ 0.14941 -0.03356 0.15730 0.03585 -0.03141 5 2 C 1S -0.24392 -0.00949 -0.27349 -0.17464 -0.03266 6 1PX 0.21011 0.07672 0.13272 0.28753 -0.06178 7 1PY -0.24022 0.02698 0.00370 -0.10363 0.22317 8 1PZ 0.11247 0.04967 0.06895 0.14643 -0.03476 9 3 C 1S 0.27932 0.22413 -0.02619 -0.19213 0.00144 10 1PX 0.18906 0.31035 -0.09401 -0.25773 0.09808 11 1PY -0.15453 0.00971 0.06893 0.09428 0.04156 12 1PZ 0.08052 0.12242 -0.05049 -0.10654 0.06652 13 4 C 1S 0.22401 -0.20979 -0.30944 0.06355 0.01540 14 1PX -0.04164 -0.17690 -0.23824 0.13431 0.14021 15 1PY 0.12843 -0.10906 -0.21253 0.08658 0.05652 16 1PZ -0.03546 -0.05582 -0.08373 0.05073 0.07497 17 5 C 1S -0.20398 0.28950 -0.12106 0.19845 0.06601 18 1PX -0.02800 -0.16809 0.07121 -0.10192 -0.02816 19 1PY 0.23917 -0.16639 -0.02233 -0.04404 -0.30945 20 1PZ -0.01480 -0.09909 0.03010 -0.05044 -0.01200 21 6 C 1S 0.11289 -0.25883 -0.14280 -0.25623 -0.20228 22 1PX 0.14949 -0.26714 0.18659 -0.00285 -0.06278 23 1PY 0.16096 -0.09971 0.04769 -0.05454 -0.09715 24 1PZ 0.07936 -0.13824 0.10277 -0.00319 -0.03404 25 7 H 1S 0.00841 -0.24937 0.28329 -0.35527 -0.00925 26 8 H 1S -0.10571 0.01824 0.18498 -0.04104 0.24206 27 9 H 1S -0.08270 -0.12090 0.12994 -0.13639 0.21314 28 10 H 1S 0.04759 -0.05703 0.31831 0.21566 0.10492 29 11 O 1S -0.00158 -0.00048 0.00040 0.00080 -0.00095 30 1PX -0.00505 0.00548 0.00573 -0.00079 -0.00433 31 1PY 0.00185 0.00324 -0.00024 -0.00161 0.00003 32 1PZ 0.00098 -0.00099 -0.00337 0.00007 -0.00219 33 12 S 1S 0.00194 0.00129 -0.00207 -0.00164 -0.00057 34 1PX -0.00960 -0.00853 0.00071 0.00542 -0.00339 35 1PY 0.00202 -0.00016 -0.00235 -0.00019 -0.00195 36 1PZ 0.00182 0.00517 -0.00039 -0.00231 -0.00153 37 1D 0 0.00225 -0.00052 -0.00150 -0.00063 0.00063 38 1D+1 0.00634 0.00330 -0.00012 -0.00321 0.00752 39 1D-1 -0.00070 -0.00246 0.00037 0.00301 0.00317 40 1D+2 0.00170 -0.00064 -0.00198 0.00066 -0.00035 41 1D-2 -0.00380 0.00085 0.00282 0.00069 -0.00252 42 13 O 1S 0.00116 0.00126 0.00010 -0.00075 -0.00011 43 1PX 0.00165 0.00067 -0.00093 -0.00091 0.00188 44 1PY 0.00102 0.00226 0.00073 -0.00109 -0.00020 45 1PZ -0.00464 -0.00387 -0.00019 0.00211 -0.00296 46 14 C 1S -0.19843 -0.15243 0.01577 0.08298 -0.11676 47 1PX 0.26578 0.32537 -0.09755 -0.28352 -0.05616 48 1PY -0.18913 -0.03481 0.03572 0.08632 -0.33323 49 1PZ 0.08360 0.17777 -0.04737 -0.14612 -0.12474 50 15 H 1S 0.08197 -0.15152 0.04344 0.12602 0.36177 51 16 H 1S -0.12026 0.00283 0.04289 0.08883 -0.22524 52 17 C 1S -0.14465 0.20025 0.22710 -0.04811 -0.13262 53 1PX 0.02665 -0.12115 -0.25448 0.11791 -0.17430 54 1PY 0.18168 -0.19320 -0.28058 0.08760 0.25771 55 1PZ -0.02373 -0.04660 -0.11766 0.06458 -0.16512 56 18 H 1S -0.07471 0.00424 0.00869 0.00221 -0.20912 57 19 H 1S 0.14950 -0.05315 0.04601 -0.08977 0.33312 46 47 48 49 50 V V V V V Eigenvalues -- 0.21084 0.21337 0.21517 0.22049 0.22068 1 1 C 1S 0.11332 0.10940 0.10813 -0.14330 -0.13590 2 1PX -0.05389 -0.20396 -0.12824 -0.11514 0.11475 3 1PY -0.02714 -0.03364 -0.17299 -0.14575 0.28941 4 1PZ -0.02746 -0.10957 -0.06707 -0.06075 0.06007 5 2 C 1S -0.19959 0.22670 -0.00393 -0.08310 0.05994 6 1PX -0.07103 0.03029 0.02220 -0.16121 -0.07753 7 1PY 0.11957 -0.14399 0.12326 0.26558 -0.23976 8 1PZ -0.03883 0.02158 0.01113 -0.08550 -0.04025 9 3 C 1S 0.09138 -0.08519 0.01255 -0.02913 0.10380 10 1PX -0.00214 0.01785 0.05520 0.05006 -0.03459 11 1PY -0.13216 -0.01154 0.06898 -0.15618 -0.10674 12 1PZ -0.01659 -0.00744 0.03571 0.01485 -0.02629 13 4 C 1S 0.16710 -0.07963 -0.08750 0.14451 0.10038 14 1PX -0.00150 0.00719 -0.02717 0.00588 0.11252 15 1PY 0.15209 -0.17301 0.04244 -0.07147 0.13910 16 1PZ -0.01588 0.03587 -0.02245 0.00230 0.04616 17 5 C 1S -0.30162 -0.10971 -0.12382 0.12202 0.16989 18 1PX -0.00978 0.14706 0.10619 -0.14058 -0.16237 19 1PY -0.33225 0.00621 0.02733 0.30981 -0.17947 20 1PZ -0.00083 0.07401 0.06072 -0.07757 -0.08304 21 6 C 1S -0.09957 0.00074 0.14585 -0.08805 -0.31087 22 1PX 0.05677 0.14396 0.05219 0.29618 -0.06506 23 1PY 0.07576 0.14659 0.09377 -0.20449 -0.13036 24 1PZ 0.02893 0.07816 0.02615 0.15863 -0.03540 25 7 H 1S -0.13801 -0.23461 -0.25786 -0.07097 0.32091 26 8 H 1S 0.27233 -0.29731 0.09720 0.31768 -0.22582 27 9 H 1S 0.49635 0.10919 0.06862 -0.36524 -0.01826 28 10 H 1S 0.11019 0.11491 -0.06897 0.37916 0.17466 29 11 O 1S 0.00042 0.00101 -0.00267 0.00004 -0.00115 30 1PX -0.00100 -0.00159 0.00148 -0.00306 -0.00213 31 1PY -0.00063 -0.00211 0.00066 -0.00082 -0.00038 32 1PZ 0.00315 -0.00223 -0.00777 0.00122 -0.00332 33 12 S 1S 0.00145 -0.00070 -0.00279 0.00083 -0.00085 34 1PX 0.00134 0.00426 0.00069 0.00223 0.00137 35 1PY 0.00238 -0.00361 -0.00486 0.00099 -0.00315 36 1PZ 0.00162 -0.00086 -0.00133 -0.00063 -0.00079 37 1D 0 0.00039 -0.00016 0.00212 0.00145 0.00285 38 1D+1 -0.00421 -0.00466 0.00122 -0.00303 -0.00233 39 1D-1 -0.00290 0.00013 0.00261 -0.00289 0.00161 40 1D+2 0.00054 -0.00034 0.00053 0.00091 0.00139 41 1D-2 -0.00156 -0.00265 -0.00043 -0.00148 -0.00443 42 13 O 1S -0.00007 -0.00103 -0.00070 -0.00016 -0.00094 43 1PX 0.00001 0.00114 0.00173 -0.00009 0.00226 44 1PY 0.00016 0.00078 0.00104 -0.00045 0.00129 45 1PZ 0.00168 0.00270 -0.00148 0.00195 0.00032 46 14 C 1S 0.03214 0.03165 -0.16435 0.07367 -0.13457 47 1PX 0.14563 0.01336 -0.04742 0.10717 0.02655 48 1PY 0.21485 0.22061 0.01986 0.07870 0.21605 49 1PZ 0.13534 0.06574 -0.04936 0.09172 0.03678 50 15 H 1S -0.28155 -0.21740 0.11857 -0.20008 -0.07867 51 16 H 1S 0.13252 0.19195 0.15221 -0.01902 0.29331 52 17 C 1S -0.01285 0.05545 -0.38318 -0.07531 -0.30648 53 1PX 0.20437 -0.30692 -0.12944 -0.03336 -0.01256 54 1PY 0.07641 0.19294 -0.36478 0.04863 -0.00549 55 1PZ 0.11281 -0.24106 -0.01518 -0.02882 -0.00975 56 18 H 1S -0.01210 -0.32008 0.54555 0.01001 0.20940 57 19 H 1S -0.16593 0.35345 0.29633 0.11080 0.22033 51 52 53 54 55 V V V V V Eigenvalues -- 0.22221 0.23337 0.28718 0.29640 0.30178 1 1 C 1S -0.03594 0.06564 -0.00014 0.00023 -0.00012 2 1PX -0.21662 0.09272 -0.00007 0.00019 -0.00021 3 1PY 0.07082 0.02003 0.00025 -0.00026 0.00001 4 1PZ -0.11572 0.04963 0.00016 0.00002 -0.00008 5 2 C 1S 0.31462 -0.09472 -0.00014 -0.00003 0.00045 6 1PX -0.03531 0.05701 -0.00057 0.00047 -0.00042 7 1PY -0.13636 -0.07529 -0.00064 0.00030 0.00034 8 1PZ -0.01645 0.02977 -0.00001 0.00096 0.00066 9 3 C 1S 0.06609 -0.01292 0.00146 -0.00173 0.00072 10 1PX 0.06449 -0.19503 0.00058 -0.00162 0.00483 11 1PY 0.18305 0.07942 -0.00008 0.00217 0.00147 12 1PZ 0.04048 -0.11271 -0.00186 -0.00217 -0.00525 13 4 C 1S -0.01916 -0.07096 0.00143 -0.00143 -0.00007 14 1PX -0.14405 0.09438 -0.00110 -0.00052 -0.00153 15 1PY 0.13481 0.07251 0.00240 -0.00011 0.00070 16 1PZ -0.08738 0.05235 0.00353 0.00173 0.00173 17 5 C 1S -0.14985 0.06969 -0.00012 0.00038 -0.00031 18 1PX -0.07389 0.04243 -0.00028 0.00077 0.00013 19 1PY -0.03948 -0.07536 -0.00032 -0.00006 -0.00008 20 1PZ -0.03809 0.02401 -0.00085 0.00032 -0.00025 21 6 C 1S -0.21639 0.00008 -0.00033 0.00022 0.00005 22 1PX 0.27315 -0.10737 -0.00010 0.00002 0.00011 23 1PY 0.01034 0.01282 -0.00019 0.00011 0.00006 24 1PZ 0.14562 -0.05774 0.00015 -0.00036 0.00004 25 7 H 1S -0.08420 0.02733 0.00015 -0.00010 -0.00002 26 8 H 1S -0.30723 0.01062 -0.00022 0.00032 -0.00026 27 9 H 1S 0.10821 0.01370 0.00012 0.00003 0.00028 28 10 H 1S 0.39740 -0.09382 0.00017 -0.00019 0.00003 29 11 O 1S -0.00074 -0.00146 0.06417 -0.00434 0.05410 30 1PX 0.00071 -0.00537 -0.03101 0.03189 0.06044 31 1PY 0.00102 -0.00308 -0.21768 0.02619 -0.13706 32 1PZ 0.00212 0.00396 -0.05352 -0.05239 0.01925 33 12 S 1S 0.00195 0.00314 -0.11591 0.00535 -0.08026 34 1PX -0.00247 0.00956 -0.01064 -0.01455 -0.04640 35 1PY 0.00224 0.00413 -0.00720 -0.00544 -0.05199 36 1PZ 0.00065 -0.00540 0.00468 0.03695 -0.01809 37 1D 0 -0.00140 -0.00081 0.20372 0.62319 0.69557 38 1D+1 0.00377 -0.00912 0.19394 0.40590 -0.54702 39 1D-1 -0.00257 -0.01220 0.35465 0.46675 -0.38113 40 1D+2 -0.00128 0.00000 0.02449 -0.14712 0.09554 41 1D-2 0.00205 0.00049 0.81679 -0.44094 0.03400 42 13 O 1S 0.00068 -0.00011 0.06582 -0.00364 0.05196 43 1PX -0.00076 -0.00308 -0.20320 0.04251 -0.11462 44 1PY -0.00100 -0.00354 -0.03756 0.02269 0.06736 45 1PZ -0.00076 0.00827 -0.10515 -0.06184 -0.04501 46 14 C 1S 0.08691 0.52117 0.00362 0.01313 -0.01516 47 1PX 0.04547 0.11413 0.00365 0.00752 -0.02178 48 1PY -0.26913 -0.11144 0.00261 0.00268 -0.01340 49 1PZ -0.00755 0.14109 0.00175 -0.01544 0.02322 50 15 H 1S 0.07886 -0.41814 -0.00480 -0.01144 0.00227 51 16 H 1S -0.29822 -0.47245 -0.00072 -0.00294 0.00009 52 17 C 1S 0.02328 -0.19755 0.00077 0.00278 0.00456 53 1PX 0.12187 -0.09692 0.00940 0.00440 0.00742 54 1PY -0.15287 -0.05031 0.00143 -0.00296 -0.00015 55 1PZ 0.10534 -0.05924 -0.01017 -0.00405 -0.00868 56 18 H 1S 0.14760 0.13500 0.00110 0.00052 -0.00027 57 19 H 1S -0.17306 0.24551 0.00619 -0.00127 0.00005 56 57 V V Eigenvalues -- 0.30800 0.33878 1 1 C 1S -0.00013 0.00001 2 1PX -0.00003 0.00000 3 1PY 0.00020 0.00003 4 1PZ -0.00001 -0.00004 5 2 C 1S -0.00037 0.00008 6 1PX -0.00032 0.00009 7 1PY -0.00035 -0.00005 8 1PZ -0.00111 -0.00007 9 3 C 1S 0.00210 0.00043 10 1PX -0.00059 -0.00042 11 1PY -0.00140 0.00056 12 1PZ 0.00378 -0.00006 13 4 C 1S 0.00022 0.00061 14 1PX -0.00139 0.00043 15 1PY 0.00056 0.00032 16 1PZ 0.00104 0.00080 17 5 C 1S -0.00031 0.00004 18 1PX -0.00023 0.00030 19 1PY -0.00002 -0.00014 20 1PZ -0.00002 0.00013 21 6 C 1S -0.00007 0.00002 22 1PX 0.00004 0.00007 23 1PY 0.00003 0.00007 24 1PZ 0.00013 -0.00009 25 7 H 1S 0.00009 0.00001 26 8 H 1S 0.00010 -0.00004 27 9 H 1S 0.00021 0.00024 28 10 H 1S 0.00009 0.00001 29 11 O 1S 0.00504 0.08697 30 1PX 0.05552 0.13213 31 1PY 0.00435 -0.15868 32 1PZ -0.12952 0.02361 33 12 S 1S -0.01132 0.00748 34 1PX -0.00923 0.14479 35 1PY 0.00070 -0.15077 36 1PZ -0.00473 0.03224 37 1D 0 -0.13789 0.06294 38 1D+1 -0.58538 0.32391 39 1D-1 0.67492 -0.14602 40 1D+2 0.34750 0.84235 41 1D-2 -0.14133 -0.04884 42 13 O 1S 0.00914 -0.09901 43 1PX -0.07378 0.16410 44 1PY -0.01523 -0.15306 45 1PZ 0.12534 0.04149 46 14 C 1S -0.00113 0.00079 47 1PX 0.00380 -0.00030 48 1PY -0.00951 0.00073 49 1PZ 0.00415 -0.00010 50 15 H 1S -0.00005 -0.00056 51 16 H 1S -0.00428 -0.00073 52 17 C 1S 0.00498 0.00653 53 1PX 0.01112 0.01186 54 1PY -0.00429 -0.00368 55 1PZ -0.01125 -0.01512 56 18 H 1S 0.00038 0.00158 57 19 H 1S 0.00245 0.00232 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10856 2 1PX -0.04918 0.99775 3 1PY -0.04116 0.03985 1.00662 4 1PZ -0.02694 0.03336 0.02085 0.95228 5 2 C 1S 0.31534 0.43549 -0.12530 0.23021 1.11364 6 1PX -0.42480 -0.24152 0.16921 -0.60419 0.02617 7 1PY 0.15015 0.17230 0.06600 0.09251 -0.06109 8 1PZ -0.22504 -0.60298 0.09042 0.57879 0.00953 9 3 C 1S -0.00139 -0.01433 -0.00514 -0.00984 0.27193 10 1PX 0.00024 0.01932 -0.00588 -0.01806 -0.29884 11 1PY 0.00177 0.02081 0.00890 0.00631 -0.31393 12 1PZ 0.00262 -0.01016 -0.00260 0.03709 -0.17566 13 4 C 1S -0.02492 -0.00205 -0.01741 -0.00843 -0.01178 14 1PX 0.01486 -0.02814 0.02197 0.03690 -0.00112 15 1PY 0.00948 0.00790 -0.00633 0.00994 0.01737 16 1PZ 0.00828 0.04027 0.01294 -0.08470 -0.00394 17 5 C 1S 0.00211 -0.00619 -0.00482 -0.00118 -0.02074 18 1PX -0.00154 0.01055 0.01514 -0.00672 -0.00518 19 1PY 0.01185 -0.01042 0.01945 -0.00657 0.01294 20 1PZ -0.00061 -0.00973 0.00833 0.02549 -0.00173 21 6 C 1S 0.26578 -0.10013 0.46264 -0.05390 0.00148 22 1PX 0.11840 0.10301 0.16816 -0.12873 -0.00885 23 1PY -0.45865 0.16606 -0.62202 0.08906 0.00382 24 1PZ 0.06415 -0.12792 0.09157 0.27475 -0.00303 25 7 H 1S 0.57062 -0.51934 -0.54224 -0.27378 -0.01997 26 8 H 1S -0.01519 -0.01219 -0.00247 -0.00473 0.56817 27 9 H 1S 0.04850 -0.01376 0.07255 -0.00862 0.00773 28 10 H 1S -0.01832 0.00163 -0.02038 0.00140 0.03921 29 11 O 1S -0.00006 0.00150 -0.00011 -0.00306 0.00073 30 1PX 0.00040 -0.01506 0.00041 0.02901 -0.00177 31 1PY 0.00022 0.00502 0.00003 -0.00919 0.00000 32 1PZ 0.00038 0.02374 -0.00036 -0.04372 -0.00053 33 12 S 1S 0.00018 0.01551 -0.00026 -0.02928 0.00164 34 1PX -0.00013 0.00162 0.00024 -0.00386 -0.00326 35 1PY -0.00003 -0.00345 0.00019 0.00689 -0.00142 36 1PZ -0.00078 -0.01961 0.00012 0.03411 0.00547 37 1D 0 -0.00013 0.00468 0.00003 -0.00944 0.00083 38 1D+1 0.00007 0.00277 -0.00010 -0.00499 -0.00080 39 1D-1 0.00004 0.00579 -0.00008 -0.01096 0.00016 40 1D+2 0.00007 0.00088 -0.00008 -0.00113 0.00025 41 1D-2 0.00010 0.00286 0.00008 -0.00558 0.00023 42 13 O 1S 0.00014 -0.00104 -0.00004 0.00262 -0.00019 43 1PX -0.00051 -0.00022 0.00015 -0.00159 0.00239 44 1PY 0.00008 -0.00268 -0.00009 0.00551 0.00043 45 1PZ 0.00050 0.01817 -0.00025 -0.03289 -0.00314 46 14 C 1S 0.02298 0.01923 -0.00724 0.03313 -0.02093 47 1PX -0.02676 -0.08006 0.01155 0.07299 0.02405 48 1PY 0.00203 -0.00943 -0.00023 0.03131 0.02062 49 1PZ -0.00880 0.07592 0.00280 -0.16939 0.00998 50 15 H 1S -0.00639 -0.00301 0.00104 -0.01646 0.05163 51 16 H 1S 0.00474 0.00731 0.00048 -0.00038 -0.01908 52 17 C 1S 0.00398 -0.00114 0.00048 0.00568 0.02049 53 1PX -0.00454 -0.01311 -0.00175 0.02438 -0.02158 54 1PY -0.00651 0.00434 -0.00354 -0.01158 -0.02283 55 1PZ -0.00152 0.01665 -0.00110 -0.03345 0.00012 56 18 H 1S -0.00149 0.00042 0.00094 -0.00453 -0.00817 57 19 H 1S -0.00223 -0.00290 -0.00299 0.00626 0.00375 6 7 8 9 10 6 1PX 1.01334 7 1PY -0.02167 1.07425 8 1PZ -0.03044 -0.01273 1.04786 9 3 C 1S 0.30132 0.33820 0.17135 1.09021 10 1PX -0.17212 -0.33128 -0.25957 -0.01750 0.90840 11 1PY -0.32377 -0.25641 -0.17596 0.00670 -0.00252 12 1PZ -0.27514 -0.19393 0.17045 0.00883 0.03819 13 4 C 1S -0.01269 -0.02489 -0.00841 0.27948 -0.11822 14 1PX 0.00737 -0.01515 -0.00828 0.09952 0.10475 15 1PY 0.02247 0.03239 0.01481 -0.45992 0.17098 16 1PZ -0.01158 -0.01458 0.01624 0.07608 -0.13053 17 5 C 1S 0.00193 -0.01459 0.00100 -0.01002 0.00548 18 1PX -0.07655 -0.00801 0.10991 -0.01853 0.00495 19 1PY -0.00365 0.00578 -0.00341 0.01315 0.00698 20 1PZ 0.10806 -0.00441 -0.22171 -0.01001 0.00988 21 6 C 1S 0.00567 -0.01257 0.00353 -0.02469 0.01585 22 1PX 0.00569 0.00459 0.01844 -0.00998 -0.01754 23 1PY -0.02269 0.01869 -0.01213 0.01236 -0.01449 24 1PZ 0.01960 0.00461 -0.01782 -0.01236 0.04724 25 7 H 1S 0.01600 -0.00935 0.00868 0.05086 -0.04717 26 8 H 1S 0.19073 -0.76746 0.10339 -0.01433 0.01834 27 9 H 1S -0.00018 0.00252 -0.00002 0.04023 -0.01348 28 10 H 1S -0.04616 0.01617 -0.02398 0.00628 -0.00542 29 11 O 1S -0.00223 0.00113 0.00635 -0.00155 -0.00279 30 1PX 0.00090 -0.00293 -0.00721 0.01202 0.04249 31 1PY -0.00216 -0.00015 0.00415 0.00420 -0.01000 32 1PZ 0.00084 0.00080 -0.00183 -0.00716 -0.05848 33 12 S 1S -0.00266 0.00297 0.01132 -0.00540 -0.03868 34 1PX 0.00663 -0.00320 -0.02029 -0.01326 -0.03159 35 1PY 0.00716 -0.00250 -0.01895 0.00054 0.00391 36 1PZ -0.01058 0.00442 0.03257 0.00639 0.05263 37 1D 0 0.00029 0.00081 0.00151 -0.00453 -0.01686 38 1D+1 0.00208 -0.00068 -0.00555 -0.00014 -0.01084 39 1D-1 -0.00010 0.00042 0.00093 -0.00160 -0.01598 40 1D+2 -0.00127 0.00011 0.00261 0.00330 0.00662 41 1D-2 -0.00205 0.00056 0.00513 -0.00134 -0.00680 42 13 O 1S 0.00020 -0.00042 -0.00133 0.00449 0.00924 43 1PX -0.00486 0.00291 0.01595 -0.00857 -0.00482 44 1PY -0.00321 0.00032 0.00680 0.00457 0.01750 45 1PZ 0.00381 -0.00235 -0.01371 -0.00511 -0.05175 46 14 C 1S -0.01694 0.00145 -0.00706 0.31904 0.45603 47 1PX 0.01149 0.02602 0.02601 -0.45923 -0.29340 48 1PY -0.00141 -0.00030 0.00418 0.14927 0.23210 49 1PZ 0.02360 0.01406 -0.02216 -0.17791 -0.50016 50 15 H 1S 0.05347 0.04353 0.01502 -0.00622 -0.02236 51 16 H 1S -0.01284 -0.01655 -0.00698 -0.00555 -0.01432 52 17 C 1S 0.02116 0.02480 0.00859 -0.01099 0.00622 53 1PX -0.00554 -0.02662 -0.04277 0.00308 0.02274 54 1PY -0.02749 -0.02332 -0.00179 0.02327 -0.02814 55 1PZ -0.02440 0.00207 0.04779 -0.01018 -0.02752 56 18 H 1S -0.00827 -0.01197 -0.00485 0.05252 -0.01911 57 19 H 1S 0.00336 0.00494 0.00125 -0.01624 0.01217 11 12 13 14 15 11 1PY 0.93356 12 1PZ 0.00371 0.88394 13 4 C 1S 0.45814 -0.04049 1.08762 14 1PX 0.15582 -0.11519 -0.01162 0.98889 15 1PY -0.60380 0.06904 -0.01229 -0.00343 0.97147 16 1PZ 0.11348 0.28432 0.00858 -0.04135 0.00590 17 5 C 1S -0.01145 -0.00179 0.27322 -0.39623 0.09843 18 1PX -0.02607 0.00037 0.40915 -0.41347 0.13416 19 1PY 0.01742 0.00713 -0.12154 0.14940 0.05274 20 1PZ -0.01202 -0.00853 0.23066 -0.38480 0.07525 21 6 C 1S 0.00006 0.00962 -0.00206 0.00345 -0.00102 22 1PX -0.00042 0.04787 -0.01657 0.00921 -0.01399 23 1PY -0.02251 -0.00870 -0.00602 0.01233 0.00440 24 1PZ -0.00760 -0.07840 -0.00977 0.02468 -0.00966 25 7 H 1S -0.04851 -0.02888 0.00578 -0.00538 -0.00088 26 8 H 1S 0.00516 0.01266 0.03978 0.01353 -0.05748 27 9 H 1S 0.05806 -0.00298 -0.01690 0.02530 0.00219 28 10 H 1S -0.00116 -0.00416 0.05043 -0.06274 0.01461 29 11 O 1S -0.00100 0.00303 -0.00132 -0.02441 0.00489 30 1PX 0.00206 -0.06742 0.00640 0.00710 -0.00124 31 1PY -0.00101 0.02239 0.00592 -0.00560 0.00546 32 1PZ -0.00749 0.10535 -0.00075 -0.01671 0.00388 33 12 S 1S -0.00356 0.07127 -0.00037 -0.00408 0.00270 34 1PX -0.00506 0.03308 0.00177 0.02730 0.00284 35 1PY 0.00364 -0.00613 0.00436 0.05115 -0.00417 36 1PZ 0.00778 -0.09064 -0.00220 -0.03778 0.00552 37 1D 0 -0.00087 0.02376 0.00008 -0.00126 0.00210 38 1D+1 -0.00192 0.01685 0.00026 0.00664 -0.00172 39 1D-1 -0.00184 0.02764 -0.00041 -0.00921 0.00158 40 1D+2 0.00062 -0.00282 -0.00196 -0.01044 -0.00099 41 1D-2 -0.00111 0.01101 0.00238 -0.00474 0.00348 42 13 O 1S 0.00088 -0.00901 0.00039 0.00221 -0.00169 43 1PX 0.00129 -0.00662 -0.00162 -0.01996 0.00381 44 1PY 0.00011 -0.02503 -0.00124 -0.02330 -0.00144 45 1PZ -0.00779 0.09094 -0.00008 0.01941 -0.00039 46 14 C 1S -0.13631 0.14706 -0.01344 -0.00642 0.01694 47 1PX 0.20834 -0.56591 0.01566 -0.00174 -0.03114 48 1PY 0.07127 -0.00821 -0.02600 0.00224 0.03057 49 1PZ 0.03946 0.55795 0.00237 0.01655 -0.00683 50 15 H 1S 0.01347 0.03532 -0.01540 0.00310 0.01938 51 16 H 1S -0.01609 0.00719 0.05133 0.01805 -0.06872 52 17 C 1S -0.01238 -0.00993 0.32150 0.32630 0.35736 53 1PX 0.01693 -0.03858 -0.33247 0.00853 -0.37112 54 1PY 0.02065 0.01087 -0.37381 -0.39596 -0.25612 55 1PZ -0.01295 0.04734 -0.11597 -0.40092 -0.08610 56 18 H 1S 0.07031 0.00200 -0.01174 -0.01660 -0.00575 57 19 H 1S -0.01997 -0.01217 -0.01263 -0.00643 -0.02387 16 17 18 19 20 16 1PZ 1.05278 17 5 C 1S -0.22614 1.11134 18 1PX -0.40241 -0.00911 0.96565 19 1PY 0.08609 0.06768 -0.01652 1.05646 20 1PZ 0.09236 -0.00634 0.00533 -0.00810 0.95254 21 6 C 1S 0.00393 0.31538 -0.30316 -0.36927 -0.16061 22 1PX 0.02686 0.32101 0.01514 -0.32791 -0.47229 23 1PY 0.00781 0.35439 -0.32538 -0.25733 -0.17095 24 1PZ -0.02244 0.17248 -0.47366 -0.17039 0.64964 25 7 H 1S -0.00375 0.03931 -0.03221 -0.03994 -0.01730 26 8 H 1S 0.01176 0.00832 0.00206 -0.00311 0.00040 27 9 H 1S 0.01433 0.56907 -0.16798 0.77552 -0.09400 28 10 H 1S -0.03646 -0.01775 0.00405 0.01441 0.00158 29 11 O 1S 0.04587 0.00027 -0.00183 -0.00040 0.00562 30 1PX -0.01993 -0.00440 0.00738 0.00177 -0.02915 31 1PY 0.01560 -0.00050 -0.00397 0.00039 0.00609 32 1PZ 0.03383 0.00261 -0.01214 -0.00059 0.03161 33 12 S 1S 0.01094 0.00131 -0.00674 -0.00053 0.01748 34 1PX -0.04949 -0.00181 -0.00211 0.00101 -0.00308 35 1PY -0.08351 0.00054 0.00295 0.00026 -0.00542 36 1PZ 0.06928 -0.00160 0.00667 -0.00024 -0.01654 37 1D 0 0.00273 0.00009 -0.00288 0.00005 0.00564 38 1D+1 -0.01324 0.00041 0.00011 -0.00009 0.00108 39 1D-1 0.01566 0.00015 -0.00289 -0.00012 0.00641 40 1D+2 0.01672 0.00079 -0.00075 -0.00029 0.00415 41 1D-2 0.01204 -0.00070 -0.00267 0.00025 0.00273 42 13 O 1S -0.00354 0.00042 0.00119 -0.00013 -0.00091 43 1PX 0.03516 -0.00075 -0.00306 0.00005 0.00396 44 1PY 0.03917 0.00021 0.00034 -0.00029 0.00082 45 1PZ -0.03617 0.00096 -0.00609 0.00001 0.01399 46 14 C 1S -0.00557 0.01991 0.03067 -0.01024 0.00900 47 1PX 0.02159 -0.02959 -0.02427 0.01294 -0.05187 48 1PY 0.00187 0.01041 0.01814 -0.00296 -0.00297 49 1PZ -0.03389 -0.00478 -0.03397 0.00172 0.04889 50 15 H 1S -0.01987 0.00430 0.00393 -0.00265 0.00672 51 16 H 1S 0.01131 -0.00629 -0.01012 0.00436 -0.00395 52 17 C 1S 0.11509 -0.01885 -0.00660 -0.01145 -0.00940 53 1PX -0.47013 0.02319 0.02665 -0.00893 -0.01287 54 1PY -0.04091 -0.00674 0.00559 -0.00599 0.01588 55 1PZ 0.61288 0.01313 -0.00873 -0.00497 0.03827 56 18 H 1S -0.01572 -0.01909 -0.01994 0.00722 -0.00589 57 19 H 1S -0.00607 0.05337 0.06525 -0.01032 0.02700 21 22 23 24 25 21 6 C 1S 1.10603 22 1PX -0.06133 1.06467 23 1PY 0.00999 -0.01466 0.98405 24 1PZ -0.03337 0.00688 -0.00808 1.05407 25 7 H 1S -0.01988 -0.00690 0.02520 -0.00339 0.85768 26 8 H 1S 0.04791 0.02005 -0.07086 0.00926 -0.01483 27 9 H 1S -0.01825 -0.01367 -0.01063 -0.00821 -0.01416 28 10 H 1S 0.57179 -0.68574 0.17381 -0.36635 -0.01110 29 11 O 1S 0.00024 0.00834 0.00032 -0.01531 0.00026 30 1PX 0.00041 -0.00576 0.00008 0.01170 -0.00061 31 1PY 0.00032 0.00300 0.00030 -0.00509 -0.00003 32 1PZ -0.00007 0.00526 0.00001 -0.01068 -0.00014 33 12 S 1S -0.00011 0.00328 0.00038 -0.00634 0.00048 34 1PX 0.00004 -0.01255 -0.00010 0.02384 -0.00056 35 1PY -0.00010 -0.01639 -0.00046 0.03061 -0.00055 36 1PZ 0.00043 0.01675 0.00080 -0.03006 0.00133 37 1D 0 -0.00004 0.00014 0.00012 -0.00027 0.00021 38 1D+1 -0.00012 -0.00302 -0.00018 0.00526 -0.00018 39 1D-1 0.00004 0.00286 0.00010 -0.00542 0.00008 40 1D+2 -0.00002 0.00332 -0.00011 -0.00646 -0.00002 41 1D-2 0.00019 0.00265 0.00030 -0.00441 0.00012 42 13 O 1S 0.00000 -0.00042 -0.00014 0.00069 -0.00015 43 1PX -0.00005 0.00840 0.00051 -0.01549 0.00084 44 1PY 0.00002 0.00843 -0.00004 -0.01594 0.00004 45 1PZ -0.00014 -0.00909 -0.00032 0.01644 -0.00077 46 14 C 1S 0.00407 0.00109 0.00033 0.00129 -0.00754 47 1PX -0.00685 0.00296 0.00248 -0.00962 0.01173 48 1PY 0.00349 0.00224 -0.00122 -0.00006 -0.00064 49 1PZ -0.00312 -0.01076 0.00112 0.01612 0.00462 50 15 H 1S -0.00204 -0.00509 0.00260 0.00679 0.01085 51 16 H 1S -0.00136 -0.00087 -0.00162 -0.00079 -0.00417 52 17 C 1S 0.02329 0.01710 0.02305 0.02019 0.00543 53 1PX -0.02177 -0.07069 -0.02268 0.09083 -0.00593 54 1PY -0.01564 0.00162 -0.01731 -0.04083 -0.00424 55 1PZ -0.00726 0.08034 -0.00658 -0.16348 0.00022 56 18 H 1S 0.00433 0.00389 0.00202 0.00403 -0.00078 57 19 H 1S -0.00787 -0.00955 -0.00783 -0.00472 0.00048 26 27 28 29 30 26 8 H 1S 0.84030 27 9 H 1S 0.01141 0.85450 28 10 H 1S -0.01209 -0.01444 0.84627 29 11 O 1S -0.00023 -0.00037 0.00005 1.88127 30 1PX 0.00071 -0.00018 -0.00101 -0.08570 1.62298 31 1PY -0.00001 -0.00020 -0.00018 0.22875 0.13031 32 1PZ -0.00137 -0.00059 0.00053 -0.00969 0.03684 33 12 S 1S -0.00015 -0.00038 0.00033 0.05722 0.13213 34 1PX -0.00106 0.00011 -0.00054 -0.10121 0.43012 35 1PY -0.00019 0.00073 -0.00003 0.33574 0.39743 36 1PZ 0.00101 -0.00073 -0.00049 0.02566 -0.01070 37 1D 0 -0.00007 -0.00016 -0.00001 -0.06737 0.01381 38 1D+1 -0.00021 0.00013 0.00014 0.00620 -0.04095 39 1D-1 -0.00028 -0.00026 0.00006 -0.01055 0.00890 40 1D+2 0.00002 -0.00001 0.00021 -0.05777 -0.26804 41 1D-2 -0.00004 -0.00025 -0.00021 -0.09170 0.16175 42 13 O 1S 0.00010 0.00012 0.00011 0.04519 -0.07002 43 1PX 0.00028 -0.00034 -0.00017 -0.07304 0.04721 44 1PY 0.00009 0.00003 0.00015 -0.07205 -0.27614 45 1PZ -0.00107 -0.00003 0.00025 -0.04946 0.08411 46 14 C 1S -0.01016 -0.00767 0.00523 0.00342 0.01742 47 1PX 0.01098 0.01072 -0.00715 0.01314 0.01232 48 1PY -0.00624 -0.00558 0.00120 -0.00181 0.00060 49 1PZ -0.00207 0.00153 -0.00089 -0.02383 -0.02221 50 15 H 1S 0.00402 -0.00312 0.00078 -0.00249 0.01082 51 16 H 1S 0.01858 0.00926 -0.00027 0.00491 0.00611 52 17 C 1S -0.00669 -0.01150 -0.00647 -0.01132 -0.02441 53 1PX 0.00659 0.00652 0.00775 0.01351 -0.09050 54 1PY 0.00749 0.01030 0.00565 -0.00719 0.03705 55 1PZ -0.00169 -0.00314 0.00319 -0.03076 0.12132 56 18 H 1S 0.00956 0.01970 -0.00392 0.00311 -0.00788 57 19 H 1S -0.00284 0.00428 0.01127 -0.00252 -0.00205 31 32 33 34 35 31 1PY 1.50372 32 1PZ 0.02589 1.62457 33 12 S 1S -0.14001 0.03636 1.88592 34 1PX 0.26614 -0.03158 -0.15931 0.81174 35 1PY -0.59136 -0.03652 -0.16735 0.06133 0.82731 36 1PZ -0.11405 0.60749 -0.13753 0.04026 0.03576 37 1D 0 0.20665 0.00483 0.09742 -0.07948 -0.08336 38 1D+1 -0.01918 -0.15066 -0.02806 0.05600 0.01459 39 1D-1 0.02442 0.25155 0.03726 -0.02457 0.00630 40 1D+2 0.09476 -0.00468 0.00925 0.06072 -0.07500 41 1D-2 0.35140 0.04751 0.16230 -0.06304 -0.05814 42 13 O 1S -0.07744 -0.04203 0.06540 0.32547 -0.11899 43 1PX 0.08197 0.15614 -0.13294 -0.43646 0.29291 44 1PY 0.10133 -0.05861 0.14314 0.43211 0.39864 45 1PZ 0.10775 -0.24217 -0.00756 -0.35211 0.08772 46 14 C 1S 0.01086 -0.03582 0.00481 -0.05124 -0.03264 47 1PX 0.02421 -0.03643 0.03622 -0.07961 -0.06937 48 1PY 0.01974 -0.02269 0.01876 -0.04530 -0.00619 49 1PZ -0.03681 0.01306 -0.06080 0.15414 0.11391 50 15 H 1S 0.00333 -0.03277 0.00187 -0.00934 0.00649 51 16 H 1S -0.01236 -0.00140 0.00103 -0.00466 -0.01743 52 17 C 1S 0.01412 0.00800 0.00555 0.00475 0.02423 53 1PX 0.05601 0.10208 0.04376 0.00817 0.02147 54 1PY -0.01018 -0.03858 -0.01460 -0.00277 -0.00614 55 1PZ -0.07076 -0.14788 -0.06767 -0.00965 -0.00783 56 18 H 1S 0.00347 0.00572 0.00396 -0.00451 0.00689 57 19 H 1S 0.01300 0.02224 0.00702 0.00595 0.02842 36 37 38 39 40 36 1PZ 0.79765 37 1D 0 -0.01792 0.07418 38 1D+1 0.05462 -0.00591 0.05000 39 1D-1 0.01723 0.01106 -0.04187 0.05382 40 1D+2 0.00575 0.00985 0.01150 0.00562 0.09891 41 1D-2 -0.06788 0.11506 -0.03096 0.03657 0.01125 42 13 O 1S 0.11151 -0.05676 0.04366 -0.02623 0.04112 43 1PX -0.39698 0.14060 -0.15723 0.14099 0.00333 44 1PY 0.15557 0.03314 0.07792 0.01717 0.29195 45 1PZ 0.50432 0.18058 0.16290 -0.10719 -0.07397 46 14 C 1S 0.08040 0.00015 -0.01757 -0.00997 0.00650 47 1PX 0.14713 0.00767 -0.02776 -0.01140 0.00927 48 1PY 0.07378 0.00875 -0.01704 -0.00228 0.01299 49 1PZ -0.17833 0.00676 0.03469 0.00947 -0.02476 50 15 H 1S 0.06455 0.00833 -0.01102 -0.00753 0.00136 51 16 H 1S 0.00910 -0.00468 0.00008 -0.00434 -0.00587 52 17 C 1S -0.01923 0.00035 0.00383 -0.00466 -0.00274 53 1PX -0.05654 0.01541 0.00547 0.00937 0.00668 54 1PY 0.01871 -0.00659 -0.00126 -0.00406 -0.00265 55 1PZ 0.04674 -0.02307 0.00001 -0.02472 -0.00873 56 18 H 1S 0.00762 -0.00219 -0.00083 0.00048 -0.00113 57 19 H 1S -0.01450 0.00104 0.00328 -0.00444 -0.00359 41 42 43 44 45 41 1D-2 0.21117 42 13 O 1S -0.09477 1.87390 43 1PX 0.32390 0.22574 1.51573 44 1PY 0.12296 -0.11060 0.12948 1.60823 45 1PZ 0.17927 0.06916 -0.01067 0.03057 1.62484 46 14 C 1S 0.00755 -0.00004 0.02352 0.01499 -0.04536 47 1PX 0.01882 -0.00271 0.03909 0.01897 -0.05658 48 1PY 0.00536 0.00220 0.01399 -0.00076 -0.03528 49 1PZ -0.03112 -0.00667 -0.04040 -0.04850 0.06349 50 15 H 1S -0.00092 0.00035 0.00839 -0.00141 -0.02643 51 16 H 1S 0.00029 -0.00002 0.00324 0.00506 -0.00151 52 17 C 1S -0.00222 0.00179 -0.00653 -0.00850 0.00687 53 1PX 0.00774 -0.00152 -0.00110 -0.01158 0.03592 54 1PY -0.00438 0.00049 0.00073 0.00327 -0.01258 55 1PZ -0.01888 0.00655 -0.01188 0.01101 -0.04341 56 18 H 1S -0.00250 0.00044 0.00115 -0.00130 -0.00353 57 19 H 1S -0.00191 0.00165 -0.00794 -0.00894 0.00887 46 47 48 49 50 46 14 C 1S 1.12775 47 1PX 0.06469 1.07899 48 1PY -0.01476 0.03352 1.17169 49 1PZ -0.00174 -0.03434 0.01043 1.13800 50 15 H 1S 0.55103 0.45405 0.50201 0.43204 0.82357 51 16 H 1S 0.55097 0.18695 -0.78623 0.03551 0.01558 52 17 C 1S -0.02178 -0.01093 -0.01890 0.00433 0.00209 53 1PX -0.02662 -0.09185 -0.03660 0.12722 0.01372 54 1PY 0.01473 0.02525 0.01039 -0.04730 -0.01499 55 1PZ 0.01594 0.11053 0.03336 -0.22683 -0.00896 56 18 H 1S 0.00778 0.00498 0.00515 0.00191 -0.00098 57 19 H 1S 0.00235 -0.00357 0.01326 0.00341 0.04320 51 52 53 54 55 51 16 H 1S 0.82418 52 17 C 1S 0.00910 1.13413 53 1PX 0.01044 0.02922 0.99793 54 1PY -0.00462 0.04806 -0.03392 1.07058 55 1PZ -0.00451 0.03400 0.11357 -0.05318 0.94476 56 18 H 1S 0.00451 0.55448 -0.14734 0.76832 -0.21755 57 19 H 1S 0.00011 0.55814 0.64465 -0.14349 0.46321 56 57 56 18 H 1S 0.85078 57 19 H 1S -0.00353 0.84699 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10856 2 1PX 0.00000 0.99775 3 1PY 0.00000 0.00000 1.00662 4 1PZ 0.00000 0.00000 0.00000 0.95228 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11364 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.01334 7 1PY 0.00000 1.07425 8 1PZ 0.00000 0.00000 1.04786 9 3 C 1S 0.00000 0.00000 0.00000 1.09021 10 1PX 0.00000 0.00000 0.00000 0.00000 0.90840 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.93356 12 1PZ 0.00000 0.88394 13 4 C 1S 0.00000 0.00000 1.08762 14 1PX 0.00000 0.00000 0.00000 0.98889 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97147 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05278 17 5 C 1S 0.00000 1.11134 18 1PX 0.00000 0.00000 0.96565 19 1PY 0.00000 0.00000 0.00000 1.05646 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.95254 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10603 22 1PX 0.00000 1.06467 23 1PY 0.00000 0.00000 0.98405 24 1PZ 0.00000 0.00000 0.00000 1.05407 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85768 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84030 27 9 H 1S 0.00000 0.85450 28 10 H 1S 0.00000 0.00000 0.84627 29 11 O 1S 0.00000 0.00000 0.00000 1.88127 30 1PX 0.00000 0.00000 0.00000 0.00000 1.62298 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.50372 32 1PZ 0.00000 1.62457 33 12 S 1S 0.00000 0.00000 1.88592 34 1PX 0.00000 0.00000 0.00000 0.81174 35 1PY 0.00000 0.00000 0.00000 0.00000 0.82731 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 0.79765 37 1D 0 0.00000 0.07418 38 1D+1 0.00000 0.00000 0.05000 39 1D-1 0.00000 0.00000 0.00000 0.05382 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.09891 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D-2 0.21117 42 13 O 1S 0.00000 1.87390 43 1PX 0.00000 0.00000 1.51573 44 1PY 0.00000 0.00000 0.00000 1.60823 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.62484 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12775 47 1PX 0.00000 1.07899 48 1PY 0.00000 0.00000 1.17169 49 1PZ 0.00000 0.00000 0.00000 1.13800 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.82357 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.82418 52 17 C 1S 0.00000 1.13413 53 1PX 0.00000 0.00000 0.99793 54 1PY 0.00000 0.00000 0.00000 1.07058 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.94476 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85078 57 19 H 1S 0.00000 0.84699 Gross orbital populations: 1 1 1 C 1S 1.10856 2 1PX 0.99775 3 1PY 1.00662 4 1PZ 0.95228 5 2 C 1S 1.11364 6 1PX 1.01334 7 1PY 1.07425 8 1PZ 1.04786 9 3 C 1S 1.09021 10 1PX 0.90840 11 1PY 0.93356 12 1PZ 0.88394 13 4 C 1S 1.08762 14 1PX 0.98889 15 1PY 0.97147 16 1PZ 1.05278 17 5 C 1S 1.11134 18 1PX 0.96565 19 1PY 1.05646 20 1PZ 0.95254 21 6 C 1S 1.10603 22 1PX 1.06467 23 1PY 0.98405 24 1PZ 1.05407 25 7 H 1S 0.85768 26 8 H 1S 0.84030 27 9 H 1S 0.85450 28 10 H 1S 0.84627 29 11 O 1S 1.88127 30 1PX 1.62298 31 1PY 1.50372 32 1PZ 1.62457 33 12 S 1S 1.88592 34 1PX 0.81174 35 1PY 0.82731 36 1PZ 0.79765 37 1D 0 0.07418 38 1D+1 0.05000 39 1D-1 0.05382 40 1D+2 0.09891 41 1D-2 0.21117 42 13 O 1S 1.87390 43 1PX 1.51573 44 1PY 1.60823 45 1PZ 1.62484 46 14 C 1S 1.12775 47 1PX 1.07899 48 1PY 1.17169 49 1PZ 1.13800 50 15 H 1S 0.82357 51 16 H 1S 0.82418 52 17 C 1S 1.13413 53 1PX 0.99793 54 1PY 1.07058 55 1PZ 0.94476 56 18 H 1S 0.85078 57 19 H 1S 0.84699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.065208 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.249092 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.816114 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100749 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.085994 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.208810 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857678 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840304 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854499 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846268 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.632536 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.810705 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.622700 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.516425 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.823570 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824180 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.147401 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850779 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.846987 Mulliken charges: 1 1 C -0.065208 2 C -0.249092 3 C 0.183886 4 C -0.100749 5 C -0.085994 6 C -0.208810 7 H 0.142322 8 H 0.159696 9 H 0.145501 10 H 0.153732 11 O -0.632536 12 S 1.189295 13 O -0.622700 14 C -0.516425 15 H 0.176430 16 H 0.175820 17 C -0.147401 18 H 0.149221 19 H 0.153013 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.077114 2 C -0.089397 3 C 0.183886 4 C -0.100749 5 C 0.059507 6 C -0.055078 11 O -0.632536 12 S 1.189295 13 O -0.622700 14 C -0.164175 17 C 0.154833 APT charges: 1 1 C -0.065208 2 C -0.249092 3 C 0.183886 4 C -0.100749 5 C -0.085994 6 C -0.208810 7 H 0.142322 8 H 0.159696 9 H 0.145501 10 H 0.153732 11 O -0.632536 12 S 1.189295 13 O -0.622700 14 C -0.516425 15 H 0.176430 16 H 0.175820 17 C -0.147401 18 H 0.149221 19 H 0.153013 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077114 2 C -0.089397 3 C 0.183886 4 C -0.100749 5 C 0.059507 6 C -0.055078 11 O -0.632536 12 S 1.189295 13 O -0.622700 14 C -0.164175 17 C 0.154833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7096 Y= 0.4383 Z= -0.4384 Tot= 2.7797 N-N= 3.362019361098D+02 E-N=-6.009128954725D+02 KE=-3.429508615883D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173015 -0.904013 2 O -1.101036 -1.055123 3 O -1.086832 -0.918355 4 O -1.018921 -1.018026 5 O -0.993546 -1.004283 6 O -0.906519 -0.909868 7 O -0.846748 -0.858043 8 O -0.774480 -0.776499 9 O -0.743443 -0.657668 10 O -0.717280 -0.678590 11 O -0.636508 -0.621498 12 O -0.613435 -0.579671 13 O -0.595072 -0.610957 14 O -0.557523 -0.441897 15 O -0.543151 -0.419526 16 O -0.540378 -0.411939 17 O -0.532062 -0.524567 18 O -0.521327 -0.436383 19 O -0.511082 -0.529768 20 O -0.496261 -0.474560 21 O -0.483806 -0.450350 22 O -0.456580 -0.442784 23 O -0.440407 -0.325275 24 O -0.434898 -0.420064 25 O -0.428776 -0.292884 26 O -0.403140 -0.393019 27 O -0.385711 -0.371724 28 O -0.344757 -0.280932 29 O -0.315922 -0.339279 30 V -0.038817 -0.291677 31 V -0.010754 -0.169292 32 V 0.023629 -0.134712 33 V 0.031670 -0.254316 34 V 0.038841 -0.215247 35 V 0.089281 -0.223838 36 V 0.103683 -0.043855 37 V 0.137194 -0.216431 38 V 0.139228 -0.212630 39 V 0.153165 -0.227946 40 V 0.164304 -0.197378 41 V 0.181112 -0.208498 42 V 0.187783 -0.210130 43 V 0.191706 -0.216679 44 V 0.203808 -0.216511 45 V 0.207717 -0.235513 46 V 0.210839 -0.245168 47 V 0.213366 -0.233245 48 V 0.215174 -0.250479 49 V 0.220488 -0.218678 50 V 0.220678 -0.225457 51 V 0.222205 -0.223898 52 V 0.233366 -0.253362 53 V 0.287178 -0.060442 54 V 0.296398 -0.119677 55 V 0.301781 -0.093501 56 V 0.308002 -0.102171 57 V 0.338781 -0.037068 Total kinetic energy from orbitals=-3.429508615883D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 116.620 -14.447 106.005 24.087 -2.047 36.565 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022798 -0.000006498 -0.000017896 2 6 0.000028633 0.000020173 0.000008960 3 6 0.000009953 -0.000000535 0.000017052 4 6 0.000029479 0.000040338 0.000006429 5 6 0.000037788 -0.000006433 0.000024343 6 6 -0.000024199 0.000000457 -0.000012719 7 1 0.000004447 -0.000000931 -0.000003501 8 1 -0.000003634 -0.000010665 0.000011949 9 1 -0.000011204 0.000009330 0.000006205 10 1 0.000005324 0.000002287 -0.000000986 11 8 0.003361199 -0.001324714 -0.003017421 12 16 0.002658520 0.001519720 -0.003493290 13 8 0.000023268 0.000001497 0.000009408 14 6 -0.002691882 -0.001564478 0.003469264 15 1 0.000003879 0.000004678 -0.000000391 16 1 -0.000002953 0.000002496 -0.000001760 17 6 -0.003405425 0.001319349 0.002998404 18 1 0.000002811 -0.000002422 -0.000003611 19 1 -0.000003206 -0.000003653 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.003493290 RMS 0.001241141 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011539259 RMS 0.002471183 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00941 0.00264 0.00483 0.00818 0.01025 Eigenvalues --- 0.01269 0.01763 0.01822 0.02121 0.02251 Eigenvalues --- 0.02310 0.02563 0.02815 0.02971 0.03057 Eigenvalues --- 0.03397 0.05755 0.07241 0.08087 0.08534 Eigenvalues --- 0.09201 0.10364 0.10689 0.10939 0.11144 Eigenvalues --- 0.11203 0.12851 0.14714 0.14860 0.16323 Eigenvalues --- 0.17439 0.20997 0.25596 0.26222 0.26404 Eigenvalues --- 0.26562 0.27324 0.27448 0.27676 0.28018 Eigenvalues --- 0.34433 0.39621 0.40225 0.44000 0.45634 Eigenvalues --- 0.49720 0.62797 0.64969 0.69573 0.71393 Eigenvalues --- 0.86195 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D17 D30 1 -0.70859 0.31284 -0.29406 0.24168 -0.22965 D37 R15 D38 D26 A21 1 -0.19018 -0.16123 -0.14321 -0.11416 -0.10351 RFO step: Lambda0=3.425014073D-03 Lambda=-1.38425653D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.850 Iteration 1 RMS(Cart)= 0.08290200 RMS(Int)= 0.00933069 Iteration 2 RMS(Cart)= 0.01779382 RMS(Int)= 0.00088293 Iteration 3 RMS(Cart)= 0.00012914 RMS(Int)= 0.00087876 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00087876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55368 -0.00028 0.00000 0.00466 0.00464 2.55832 R2 2.74421 -0.00049 0.00000 -0.00678 -0.00682 2.73739 R3 2.05992 0.00000 0.00000 0.00019 0.00019 2.06011 R4 2.76946 0.00017 0.00000 -0.00702 -0.00701 2.76245 R5 2.05882 0.00001 0.00000 -0.00048 -0.00048 2.05834 R6 2.77821 0.00180 0.00000 -0.01831 -0.01827 2.75995 R7 2.57415 -0.00060 0.00000 0.01597 0.01597 2.59012 R8 2.76737 0.00027 0.00000 -0.00912 -0.00910 2.75827 R9 2.56777 0.00190 0.00000 0.01904 0.01904 2.58681 R10 2.55316 -0.00019 0.00000 0.00491 0.00490 2.55806 R11 2.06111 0.00001 0.00000 -0.00013 -0.00013 2.06098 R12 2.05590 0.00000 0.00000 -0.00053 -0.00053 2.05537 R13 2.72071 -0.00046 0.00000 0.02287 0.02287 2.74357 R14 4.15868 0.00713 0.00000 -0.27259 -0.27242 3.88626 R15 4.18151 0.00109 0.00000 0.00159 0.00063 4.18214 R16 2.69018 0.00002 0.00000 0.00824 0.00824 2.69842 R17 2.04966 0.00000 0.00000 0.00088 0.00088 2.05054 R18 2.04591 0.00000 0.00000 -0.00018 -0.00018 2.04573 R19 2.04648 0.00000 0.00000 0.00136 0.00136 2.04784 R20 2.04655 0.00037 0.00000 0.00042 0.00207 2.04862 A1 2.10947 -0.00011 0.00000 -0.00036 -0.00039 2.10907 A2 2.12344 0.00005 0.00000 -0.00222 -0.00220 2.12124 A3 2.05027 0.00006 0.00000 0.00258 0.00259 2.05287 A4 2.12508 0.00055 0.00000 -0.00191 -0.00189 2.12318 A5 2.11963 -0.00029 0.00000 -0.00133 -0.00134 2.11829 A6 2.03833 -0.00026 0.00000 0.00319 0.00318 2.04151 A7 2.04858 -0.00026 0.00000 0.00125 0.00125 2.04984 A8 2.10196 -0.00199 0.00000 0.00046 0.00033 2.10229 A9 2.12786 0.00239 0.00000 -0.00391 -0.00404 2.12381 A10 2.05628 -0.00096 0.00000 0.00604 0.00594 2.06222 A11 2.11927 0.00531 0.00000 -0.00805 -0.00826 2.11100 A12 2.10256 -0.00422 0.00000 -0.00131 -0.00155 2.10102 A13 2.12684 0.00081 0.00000 -0.00280 -0.00276 2.12409 A14 2.03717 -0.00040 0.00000 0.00431 0.00429 2.04146 A15 2.11915 -0.00041 0.00000 -0.00154 -0.00156 2.11759 A16 2.09992 -0.00001 0.00000 -0.00236 -0.00238 2.09754 A17 2.05452 0.00001 0.00000 0.00359 0.00360 2.05812 A18 2.12874 0.00000 0.00000 -0.00123 -0.00122 2.12752 A19 2.12297 0.00785 0.00000 0.00959 0.00676 2.12974 A20 1.91375 0.00542 0.00000 -0.07599 -0.07225 1.84150 A21 2.27815 -0.00003 0.00000 -0.03323 -0.03323 2.24492 A22 2.15473 0.00000 0.00000 -0.00702 -0.00802 2.14670 A23 2.13569 0.00000 0.00000 -0.00937 -0.01038 2.12530 A24 1.95285 0.00000 0.00000 -0.00562 -0.00670 1.94615 A25 1.65519 0.01154 0.00000 0.00548 0.00492 1.66011 A26 2.13848 -0.00130 0.00000 -0.00527 -0.00610 2.13238 A27 2.17216 -0.00064 0.00000 -0.00350 -0.00407 2.16809 A28 1.78380 -0.00819 0.00000 -0.06978 -0.07000 1.71380 A29 1.97009 0.00179 0.00000 0.00454 0.00404 1.97413 D1 0.01701 -0.00049 0.00000 0.00360 0.00362 0.02063 D2 3.13942 -0.00099 0.00000 0.00074 0.00075 3.14016 D3 -3.12425 0.00012 0.00000 0.00305 0.00306 -3.12119 D4 -0.00185 -0.00038 0.00000 0.00018 0.00019 -0.00166 D5 -0.00314 0.00042 0.00000 -0.00148 -0.00146 -0.00460 D6 3.13762 0.00049 0.00000 -0.00276 -0.00276 3.13486 D7 3.13813 -0.00017 0.00000 -0.00095 -0.00093 3.13720 D8 -0.00429 -0.00010 0.00000 -0.00223 -0.00223 -0.00651 D9 -0.01394 -0.00034 0.00000 0.00282 0.00280 -0.01114 D10 -3.05256 -0.00202 0.00000 0.02668 0.02669 -3.02587 D11 -3.13719 0.00014 0.00000 0.00560 0.00559 -3.13160 D12 0.10737 -0.00155 0.00000 0.02946 0.02949 0.13686 D13 -0.00210 0.00121 0.00000 -0.01094 -0.01099 -0.01309 D14 -3.03611 0.00018 0.00000 0.02423 0.02421 -3.01190 D15 3.03489 0.00264 0.00000 -0.03490 -0.03491 2.99998 D16 0.00088 0.00161 0.00000 0.00028 0.00028 0.00116 D17 -2.85263 0.00079 0.00000 0.09235 0.09221 -2.76041 D18 -0.03534 0.00079 0.00000 0.00427 0.00446 -0.03088 D19 0.39671 -0.00080 0.00000 0.11699 0.11680 0.51351 D20 -3.06919 -0.00079 0.00000 0.02891 0.02905 -3.04014 D21 0.01565 -0.00133 0.00000 0.01353 0.01358 0.02923 D22 -3.13284 -0.00085 0.00000 0.00970 0.00976 -3.12308 D23 3.05074 0.00030 0.00000 -0.02174 -0.02184 3.02890 D24 -0.09776 0.00078 0.00000 -0.02556 -0.02566 -0.12342 D25 1.06696 0.00626 0.00000 0.02503 0.02533 1.09230 D26 2.94829 0.00392 0.00000 -0.05796 -0.05785 2.89044 D27 -0.27400 0.00155 0.00000 -0.12714 -0.12735 -0.40135 D28 -1.96422 0.00499 0.00000 0.06069 0.06086 -1.90336 D29 -0.08290 0.00265 0.00000 -0.02229 -0.02232 -0.10522 D30 2.97800 0.00028 0.00000 -0.09148 -0.09182 2.88618 D31 -0.01346 0.00051 0.00000 -0.00729 -0.00730 -0.02075 D32 3.12900 0.00044 0.00000 -0.00596 -0.00595 3.12305 D33 3.13536 0.00001 0.00000 -0.00331 -0.00333 3.13203 D34 -0.00537 -0.00006 0.00000 -0.00198 -0.00199 -0.00735 D35 -1.90456 0.00003 0.00000 0.17072 0.17496 -1.72960 D36 -1.40339 -0.00003 0.00000 0.13871 0.13447 -1.26893 D37 -0.91287 -0.00085 0.00000 -0.17403 -0.17379 -1.08666 D38 -3.09062 -0.00113 0.00000 -0.15257 -0.15287 3.03970 Item Value Threshold Converged? Maximum Force 0.011539 0.000450 NO RMS Force 0.002471 0.000300 NO Maximum Displacement 0.446288 0.001800 NO RMS Displacement 0.080631 0.001200 NO Predicted change in Energy= 1.286844D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.703999 -1.190790 -0.433858 2 6 0 -1.551248 -1.572435 0.164719 3 6 0 -0.588059 -0.594730 0.668006 4 6 0 -0.907825 0.819030 0.488856 5 6 0 -2.152462 1.162816 -0.191706 6 6 0 -3.014680 0.211640 -0.620954 7 1 0 -3.429740 -1.921343 -0.791689 8 1 0 -1.309581 -2.624398 0.310976 9 1 0 -2.363360 2.223778 -0.330776 10 1 0 -3.950962 0.464611 -1.113267 11 8 0 1.388908 1.189271 -0.603500 12 16 0 2.014046 -0.120125 -0.553332 13 8 0 3.299786 -0.475058 -0.043509 14 6 0 0.629886 -1.002339 1.146655 15 1 0 1.227401 -0.404760 1.827326 16 1 0 0.902779 -2.048894 1.193234 17 6 0 0.005762 1.791659 0.794110 18 1 0 -0.110976 2.817149 0.463833 19 1 0 0.829868 1.658599 1.485757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353803 0.000000 3 C 2.458983 1.461827 0.000000 4 C 2.849039 2.497632 1.460501 0.000000 5 C 2.429464 2.823136 2.505081 1.459614 0.000000 6 C 1.448564 2.437589 2.863589 2.457527 1.353666 7 H 1.090161 2.136630 3.459157 3.938210 3.391675 8 H 2.134106 1.089229 2.183487 3.471346 3.912304 9 H 3.433065 3.913601 3.477534 2.182589 1.090623 10 H 2.181024 3.397269 3.950223 3.457325 2.138076 11 O 4.737653 4.106299 2.950895 2.570078 3.565329 12 S 4.839478 3.916136 2.913394 3.241218 4.374528 13 O 6.058884 4.977964 3.954227 4.434193 5.694875 14 C 3.694364 2.458974 1.370635 2.472780 3.771017 15 H 4.602901 3.442182 2.162407 2.801491 4.237600 16 H 4.048780 2.703166 2.147802 3.464019 4.644097 17 C 4.212566 3.759992 2.462393 1.368878 2.454630 18 H 4.857283 4.629503 3.451118 2.151296 2.708175 19 H 4.928707 4.225451 2.785089 2.172156 3.457452 6 7 8 9 10 6 C 0.000000 7 H 2.179688 0.000000 8 H 3.437872 2.491030 0.000000 9 H 2.134741 4.304838 5.002709 0.000000 10 H 1.087654 2.463303 4.306662 2.495484 0.000000 11 O 4.510838 5.738528 4.760481 3.901807 5.412874 12 S 5.040111 5.738990 4.250283 4.970421 6.019698 13 O 6.377890 6.923730 5.098194 6.279925 7.389229 14 C 4.228599 4.591548 2.662887 4.642214 5.314448 15 H 4.936524 5.554118 3.696266 4.945723 6.018167 16 H 4.873169 4.767275 2.450331 5.589811 5.932660 17 C 3.690791 5.301304 4.633045 2.657976 4.588552 18 H 4.049313 5.919784 5.574087 2.461042 4.771496 19 H 4.616543 6.012238 4.929646 3.716978 5.571074 11 12 13 14 15 11 O 0.000000 12 S 1.451837 0.000000 13 O 2.595195 1.427944 0.000000 14 C 2.905566 2.363082 2.970334 0.000000 15 H 2.911346 2.523363 2.792803 1.085098 0.000000 16 H 3.735008 2.829409 3.122841 1.082551 1.791822 17 C 2.056521 3.082810 4.085364 2.884483 2.717387 18 H 2.457405 3.765357 4.767527 3.950141 3.745806 19 H 2.213095 2.953644 3.604391 2.689902 2.128885 16 17 18 19 16 H 0.000000 17 C 3.964062 0.000000 18 H 5.023753 1.083670 0.000000 19 H 3.719729 1.084081 1.808799 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.743459 -1.106944 -0.461935 2 6 0 -1.593834 -1.551659 0.097865 3 6 0 -0.594433 -0.629007 0.633447 4 6 0 -0.874410 0.800693 0.530335 5 6 0 -2.118224 1.214419 -0.111718 6 6 0 -3.014814 0.311581 -0.573694 7 1 0 -3.495983 -1.797102 -0.843822 8 1 0 -1.381583 -2.616244 0.187463 9 1 0 -2.299348 2.286729 -0.194195 10 1 0 -3.950352 0.616186 -1.037348 11 8 0 1.415814 1.158434 -0.579709 12 16 0 2.002189 -0.169476 -0.605202 13 8 0 3.284203 -0.586927 -0.134883 14 6 0 0.617783 -1.095502 1.071119 15 1 0 1.242992 -0.550617 1.770869 16 1 0 0.859918 -2.150577 1.060934 17 6 0 0.072311 1.729695 0.868718 18 1 0 -0.018619 2.773482 0.591983 19 1 0 0.902297 1.538027 1.539253 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0393828 0.6861128 0.5898531 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4003406699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_TSoptimisation_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999676 -0.024105 -0.003633 0.007360 Ang= -2.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.353137373696E-02 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000538409 0.000582038 -0.000213363 2 6 0.000570584 0.000185886 0.000417494 3 6 -0.001433459 0.001278617 -0.001466307 4 6 -0.002596966 -0.003014952 -0.000598532 5 6 0.000787350 0.000089923 0.000693523 6 6 -0.000234653 -0.000878778 -0.000116068 7 1 0.000021801 0.000024280 -0.000022057 8 1 0.000041229 0.000011014 -0.000042371 9 1 -0.000001910 -0.000019209 0.000016246 10 1 0.000022934 -0.000014264 -0.000012962 11 8 0.000421862 0.002677216 0.000372633 12 16 -0.000694412 -0.002932835 0.000051870 13 8 -0.000298702 -0.000137954 0.000209558 14 6 0.002163671 0.000003665 0.001042304 15 1 0.000023140 0.000039451 -0.000263769 16 1 0.000094081 0.000144303 -0.000196976 17 6 0.002662276 0.001696456 -0.000558061 18 1 -0.000577542 0.000400815 0.000344433 19 1 -0.000432875 -0.000135671 0.000342405 ------------------------------------------------------------------- Cartesian Forces: Max 0.003014952 RMS 0.001017747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003620016 RMS 0.001074866 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01965 0.00415 0.00658 0.00820 0.01026 Eigenvalues --- 0.01270 0.01761 0.01821 0.02120 0.02251 Eigenvalues --- 0.02311 0.02564 0.02816 0.03031 0.03060 Eigenvalues --- 0.03399 0.05771 0.07228 0.08102 0.08504 Eigenvalues --- 0.09184 0.10364 0.10689 0.10939 0.11144 Eigenvalues --- 0.11203 0.12850 0.14713 0.14859 0.16313 Eigenvalues --- 0.17428 0.20986 0.25537 0.26222 0.26404 Eigenvalues --- 0.26561 0.27309 0.27442 0.27678 0.28018 Eigenvalues --- 0.34518 0.39619 0.40220 0.43999 0.45670 Eigenvalues --- 0.49729 0.62825 0.64969 0.69571 0.71395 Eigenvalues --- 0.86218 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D30 D17 1 -0.70893 0.31368 -0.30942 -0.24656 0.24495 R15 D37 A21 D35 D26 1 -0.14893 -0.14196 -0.12090 0.10573 -0.10255 RFO step: Lambda0=5.517134323D-05 Lambda=-5.22096599D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03459894 RMS(Int)= 0.00134271 Iteration 2 RMS(Cart)= 0.00224105 RMS(Int)= 0.00015433 Iteration 3 RMS(Cart)= 0.00000533 RMS(Int)= 0.00015431 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55832 0.00060 0.00000 0.00070 0.00070 2.55902 R2 2.73739 -0.00030 0.00000 -0.00096 -0.00096 2.73643 R3 2.06011 -0.00002 0.00000 0.00000 0.00000 2.06011 R4 2.76245 -0.00047 0.00000 -0.00098 -0.00099 2.76147 R5 2.05834 -0.00001 0.00000 0.00005 0.00005 2.05840 R6 2.75995 -0.00178 0.00000 -0.00202 -0.00202 2.75793 R7 2.59012 0.00217 0.00000 0.00161 0.00161 2.59174 R8 2.75827 -0.00085 0.00000 -0.00199 -0.00199 2.75628 R9 2.58681 0.00201 0.00000 0.00322 0.00322 2.59003 R10 2.55806 0.00062 0.00000 0.00092 0.00092 2.55898 R11 2.06098 -0.00002 0.00000 0.00002 0.00002 2.06100 R12 2.05537 -0.00002 0.00000 -0.00003 -0.00003 2.05534 R13 2.74357 0.00235 0.00000 0.00413 0.00413 2.74771 R14 3.88626 -0.00100 0.00000 0.02173 0.02165 3.90791 R15 4.18214 0.00053 0.00000 -0.00913 -0.00919 4.17296 R16 2.69842 -0.00016 0.00000 0.00051 0.00051 2.69894 R17 2.05054 -0.00013 0.00000 -0.00031 -0.00031 2.05022 R18 2.04573 -0.00012 0.00000 0.00002 0.00002 2.04574 R19 2.04784 0.00034 0.00000 0.00030 0.00030 2.04814 R20 2.04862 -0.00062 0.00000 -0.00087 -0.00061 2.04800 A1 2.10907 -0.00005 0.00000 -0.00023 -0.00023 2.10884 A2 2.12124 0.00004 0.00000 -0.00017 -0.00017 2.12107 A3 2.05287 0.00001 0.00000 0.00040 0.00041 2.05327 A4 2.12318 -0.00029 0.00000 -0.00055 -0.00056 2.12263 A5 2.11829 0.00017 0.00000 0.00023 0.00024 2.11853 A6 2.04151 0.00012 0.00000 0.00034 0.00034 2.04185 A7 2.04984 0.00012 0.00000 0.00069 0.00068 2.05052 A8 2.10229 0.00117 0.00000 0.00073 0.00073 2.10302 A9 2.12381 -0.00131 0.00000 -0.00120 -0.00120 2.12262 A10 2.06222 0.00084 0.00000 0.00034 0.00034 2.06256 A11 2.11100 -0.00361 0.00000 -0.00243 -0.00243 2.10858 A12 2.10102 0.00274 0.00000 0.00243 0.00243 2.10344 A13 2.12409 -0.00051 0.00000 -0.00025 -0.00025 2.12384 A14 2.04146 0.00025 0.00000 0.00056 0.00056 2.04202 A15 2.11759 0.00025 0.00000 -0.00033 -0.00033 2.11726 A16 2.09754 -0.00012 0.00000 -0.00006 -0.00006 2.09748 A17 2.05812 0.00005 0.00000 0.00035 0.00035 2.05847 A18 2.12752 0.00007 0.00000 -0.00029 -0.00029 2.12723 A19 2.12974 -0.00307 0.00000 -0.00090 -0.00141 2.12833 A20 1.84150 -0.00163 0.00000 0.03728 0.03798 1.87948 A21 2.24492 0.00036 0.00000 -0.00111 -0.00111 2.24381 A22 2.14670 -0.00001 0.00000 0.00081 0.00080 2.14751 A23 2.12530 0.00011 0.00000 0.00123 0.00122 2.12652 A24 1.94615 0.00002 0.00000 0.00110 0.00109 1.94724 A25 1.66011 -0.00362 0.00000 0.01776 0.01778 1.67789 A26 2.13238 0.00139 0.00000 -0.00001 -0.00008 2.13229 A27 2.16809 -0.00075 0.00000 -0.00509 -0.00511 2.16299 A28 1.71380 0.00264 0.00000 0.00507 0.00504 1.71884 A29 1.97413 -0.00060 0.00000 0.00368 0.00372 1.97786 D1 0.02063 0.00011 0.00000 -0.00128 -0.00128 0.01935 D2 3.14016 0.00018 0.00000 -0.00017 -0.00017 3.13999 D3 -3.12119 -0.00002 0.00000 -0.00126 -0.00126 -3.12245 D4 -0.00166 0.00005 0.00000 -0.00016 -0.00016 -0.00181 D5 -0.00460 -0.00005 0.00000 -0.00223 -0.00223 -0.00683 D6 3.13486 -0.00012 0.00000 -0.00139 -0.00139 3.13347 D7 3.13720 0.00007 0.00000 -0.00225 -0.00225 3.13496 D8 -0.00651 0.00001 0.00000 -0.00141 -0.00141 -0.00792 D9 -0.01114 0.00001 0.00000 0.00638 0.00638 -0.00476 D10 -3.02587 0.00027 0.00000 0.00456 0.00456 -3.02131 D11 -3.13160 -0.00006 0.00000 0.00532 0.00532 -3.12628 D12 0.13686 0.00020 0.00000 0.00350 0.00350 0.14036 D13 -0.01309 -0.00020 0.00000 -0.00798 -0.00798 -0.02107 D14 -3.01190 -0.00015 0.00000 -0.01090 -0.01090 -3.02280 D15 2.99998 -0.00026 0.00000 -0.00598 -0.00599 2.99399 D16 0.00116 -0.00021 0.00000 -0.00891 -0.00891 -0.00775 D17 -2.76041 -0.00027 0.00000 -0.00788 -0.00788 -2.76829 D18 -0.03088 0.00012 0.00000 0.00192 0.00192 -0.02897 D19 0.51351 -0.00012 0.00000 -0.00992 -0.00992 0.50359 D20 -3.04014 0.00027 0.00000 -0.00013 -0.00013 -3.04027 D21 0.02923 0.00026 0.00000 0.00488 0.00488 0.03411 D22 -3.12308 0.00022 0.00000 0.00328 0.00328 -3.11981 D23 3.02890 -0.00033 0.00000 0.00738 0.00738 3.03627 D24 -0.12342 -0.00036 0.00000 0.00577 0.00578 -0.11764 D25 1.09230 -0.00159 0.00000 -0.01377 -0.01382 1.07848 D26 2.89044 -0.00050 0.00000 0.00417 0.00418 2.89462 D27 -0.40135 -0.00017 0.00000 -0.00780 -0.00777 -0.40911 D28 -1.90336 -0.00137 0.00000 -0.01658 -0.01662 -1.91998 D29 -0.10522 -0.00028 0.00000 0.00137 0.00137 -0.10385 D30 2.88618 0.00005 0.00000 -0.01061 -0.01057 2.87561 D31 -0.02075 -0.00012 0.00000 0.00032 0.00032 -0.02044 D32 3.12305 -0.00005 0.00000 -0.00056 -0.00056 3.12249 D33 3.13203 -0.00009 0.00000 0.00198 0.00198 3.13401 D34 -0.00735 -0.00002 0.00000 0.00111 0.00111 -0.00624 D35 -1.72960 0.00019 0.00000 -0.07180 -0.07103 -1.80062 D36 -1.26893 0.00051 0.00000 -0.03957 -0.04035 -1.30927 D37 -1.08666 0.00309 0.00000 0.10807 0.10812 -0.97853 D38 3.03970 0.00197 0.00000 0.10293 0.10282 -3.14067 Item Value Threshold Converged? Maximum Force 0.003620 0.000450 NO RMS Force 0.001075 0.000300 NO Maximum Displacement 0.201808 0.001800 NO RMS Displacement 0.034062 0.001200 NO Predicted change in Energy=-2.409945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.694055 -1.194680 -0.435891 2 6 0 -1.540746 -1.569417 0.166805 3 6 0 -0.583238 -0.585612 0.667523 4 6 0 -0.911610 0.825188 0.489313 5 6 0 -2.153862 1.161809 -0.196910 6 6 0 -3.010135 0.205358 -0.627873 7 1 0 -3.415560 -1.929712 -0.793121 8 1 0 -1.294589 -2.619787 0.317169 9 1 0 -2.370061 2.221429 -0.338118 10 1 0 -3.945578 0.453211 -1.124336 11 8 0 1.434916 1.218815 -0.559420 12 16 0 1.981001 -0.128700 -0.572818 13 8 0 3.245202 -0.581850 -0.086762 14 6 0 0.638591 -0.984554 1.146022 15 1 0 1.236500 -0.379445 1.819389 16 1 0 0.920304 -2.028760 1.193034 17 6 0 -0.004429 1.802587 0.805873 18 1 0 -0.125640 2.829500 0.481146 19 1 0 0.808532 1.668303 1.509854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354176 0.000000 3 C 2.458463 1.461306 0.000000 4 C 2.848330 2.496790 1.459432 0.000000 5 C 2.429395 2.822728 2.503514 1.458563 0.000000 6 C 1.448057 2.437302 2.862432 2.456848 1.354154 7 H 1.090162 2.136866 3.458632 3.937496 3.391880 8 H 2.134605 1.089257 2.183263 3.470470 3.911917 9 H 3.432832 3.913212 3.476137 2.182020 1.090632 10 H 2.180782 3.397247 3.949082 3.456471 2.138335 11 O 4.784205 4.142005 2.972253 2.600186 3.607491 12 S 4.797001 3.876263 2.884881 3.225713 4.347851 13 O 5.980989 4.893352 3.902040 4.426139 5.674713 14 C 3.695015 2.459765 1.371489 2.471751 3.769367 15 H 4.604363 3.443859 2.163503 2.799039 4.235030 16 H 4.051257 2.705719 2.149297 3.463547 4.643509 17 C 4.214224 3.760199 2.461230 1.370583 2.456875 18 H 4.861249 4.631610 3.450670 2.152924 2.711944 19 H 4.924502 4.219683 2.779690 2.170538 3.456206 6 7 8 9 10 6 C 0.000000 7 H 2.179495 0.000000 8 H 3.437681 2.491479 0.000000 9 H 2.134994 4.304889 5.002342 0.000000 10 H 1.087640 2.463523 4.306855 2.495393 0.000000 11 O 4.559634 5.787482 4.790978 3.941073 5.463972 12 S 5.002606 5.693422 4.210355 4.950751 5.980563 13 O 6.327855 6.832381 4.992600 6.281141 7.338612 14 C 4.227978 4.592357 2.664239 4.640365 5.313784 15 H 4.936091 5.556096 3.698947 4.942334 6.017704 16 H 4.873945 4.770151 2.454018 5.588832 5.933565 17 C 3.693378 5.303080 4.632574 2.660895 4.591207 18 H 4.054178 5.924309 5.575667 2.465435 4.776636 19 H 4.614359 6.007692 4.922737 3.718119 5.569288 11 12 13 14 15 11 O 0.000000 12 S 1.454023 0.000000 13 O 2.596716 1.428215 0.000000 14 C 2.897844 2.342853 2.911417 0.000000 15 H 2.872722 2.517897 2.776556 1.084931 0.000000 16 H 3.725945 2.802417 3.022678 1.082562 1.792356 17 C 2.067977 3.093960 4.128249 2.880509 2.707098 18 H 2.472331 3.781497 4.829327 3.946279 3.734119 19 H 2.208233 2.990221 3.680996 2.683077 2.114767 16 17 18 19 16 H 0.000000 17 C 3.960334 0.000000 18 H 5.020306 1.083831 0.000000 19 H 3.712296 1.083756 1.810883 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.717790 -1.136709 -0.448377 2 6 0 -1.565343 -1.554921 0.126737 3 6 0 -0.580802 -0.608186 0.646147 4 6 0 -0.881071 0.814234 0.517680 5 6 0 -2.124293 1.198932 -0.140964 6 6 0 -3.006173 0.275145 -0.591114 7 1 0 -3.459279 -1.844462 -0.819502 8 1 0 -1.339889 -2.614550 0.240034 9 1 0 -2.319486 2.266879 -0.245207 10 1 0 -3.942214 0.558549 -1.067003 11 8 0 1.460079 1.192234 -0.548669 12 16 0 1.976959 -0.165316 -0.612528 13 8 0 3.237128 -0.660434 -0.157962 14 6 0 0.638075 -1.048001 1.095459 15 1 0 1.257169 -0.477717 1.779984 16 1 0 0.897917 -2.098871 1.105196 17 6 0 0.050722 1.761590 0.853500 18 1 0 -0.052503 2.800802 0.563547 19 1 0 0.869342 1.587522 1.542041 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0101112 0.6942260 0.5941722 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5580631930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_TSoptimisation_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007537 -0.000120 -0.001386 Ang= 0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.370289997755E-02 A.U. after 17 cycles NFock= 16 Conv=0.24D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267414 0.000320456 -0.000100698 2 6 0.000372829 0.000129896 0.000240792 3 6 -0.001594912 0.000584265 -0.000499207 4 6 -0.000540939 -0.001182084 -0.000586678 5 6 0.000280077 0.000081641 0.000310440 6 6 -0.000094954 -0.000397067 -0.000027117 7 1 -0.000000321 -0.000003676 -0.000017676 8 1 0.000020706 -0.000000653 -0.000034715 9 1 0.000008396 0.000007898 -0.000012739 10 1 0.000002869 -0.000002415 -0.000010304 11 8 -0.000910055 0.001172671 0.000077572 12 16 0.000190578 -0.001147741 0.000826293 13 8 0.000746210 0.000018055 -0.000430988 14 6 0.000834126 -0.000138497 -0.000323258 15 1 -0.000015524 0.000055216 0.000274892 16 1 -0.000083126 -0.000158055 0.000242571 17 6 0.001009051 0.000638342 -0.000110031 18 1 -0.000194798 0.000075638 0.000077557 19 1 0.000237202 -0.000053889 0.000103295 ------------------------------------------------------------------- Cartesian Forces: Max 0.001594912 RMS 0.000485815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001395121 RMS 0.000382409 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01962 0.00200 0.00492 0.00820 0.01026 Eigenvalues --- 0.01269 0.01803 0.01976 0.02251 0.02265 Eigenvalues --- 0.02313 0.02621 0.02843 0.02976 0.03057 Eigenvalues --- 0.03491 0.05880 0.07355 0.08101 0.08531 Eigenvalues --- 0.09193 0.10364 0.10690 0.10939 0.11144 Eigenvalues --- 0.11203 0.12880 0.14714 0.14859 0.16329 Eigenvalues --- 0.17500 0.21023 0.25596 0.26222 0.26405 Eigenvalues --- 0.26564 0.27313 0.27443 0.27678 0.28018 Eigenvalues --- 0.34470 0.39620 0.40218 0.43991 0.45664 Eigenvalues --- 0.49737 0.62895 0.64969 0.69574 0.71400 Eigenvalues --- 0.86429 Eigenvectors required to have negative eigenvalues: R14 D27 D19 D30 D17 1 -0.71809 -0.32303 0.31619 -0.26114 0.24731 R15 A21 D26 D15 R13 1 -0.17320 -0.11960 -0.10779 -0.10765 0.10117 RFO step: Lambda0=2.923446861D-05 Lambda=-1.31419302D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02161555 RMS(Int)= 0.00060566 Iteration 2 RMS(Cart)= 0.00054727 RMS(Int)= 0.00002313 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00002313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00014 0.00000 -0.00002 -0.00003 2.55899 R2 2.73643 -0.00039 0.00000 -0.00002 -0.00002 2.73641 R3 2.06011 0.00001 0.00000 -0.00004 -0.00004 2.06006 R4 2.76147 -0.00026 0.00000 -0.00004 -0.00004 2.76142 R5 2.05840 0.00000 0.00000 0.00003 0.00003 2.05843 R6 2.75793 -0.00057 0.00000 -0.00004 -0.00004 2.75789 R7 2.59174 0.00079 0.00000 0.00008 0.00008 2.59182 R8 2.75628 -0.00015 0.00000 0.00104 0.00104 2.75733 R9 2.59003 0.00134 0.00000 -0.00047 -0.00047 2.58955 R10 2.55898 0.00019 0.00000 -0.00014 -0.00014 2.55883 R11 2.06100 0.00001 0.00000 0.00008 0.00008 2.06107 R12 2.05534 0.00000 0.00000 0.00006 0.00006 2.05540 R13 2.74771 0.00140 0.00000 -0.00164 -0.00164 2.74606 R14 3.90791 -0.00014 0.00000 0.02492 0.02493 3.93284 R15 4.17296 -0.00030 0.00000 -0.02097 -0.02100 4.15195 R16 2.69894 0.00051 0.00000 -0.00241 -0.00241 2.69653 R17 2.05022 0.00019 0.00000 0.00019 0.00019 2.05041 R18 2.04574 0.00014 0.00000 0.00004 0.00004 2.04578 R19 2.04814 0.00007 0.00000 0.00002 0.00002 2.04817 R20 2.04800 0.00054 0.00000 0.00036 0.00041 2.04841 A1 2.10884 -0.00013 0.00000 -0.00037 -0.00037 2.10847 A2 2.12107 0.00007 0.00000 0.00021 0.00021 2.12128 A3 2.05327 0.00006 0.00000 0.00016 0.00016 2.05344 A4 2.12263 0.00002 0.00000 0.00014 0.00014 2.12277 A5 2.11853 -0.00001 0.00000 -0.00016 -0.00016 2.11837 A6 2.04185 -0.00001 0.00000 0.00002 0.00002 2.04187 A7 2.05052 0.00023 0.00000 0.00079 0.00079 2.05131 A8 2.10302 -0.00016 0.00000 -0.00099 -0.00100 2.10203 A9 2.12262 -0.00006 0.00000 0.00080 0.00079 2.12341 A10 2.06256 -0.00020 0.00000 -0.00129 -0.00129 2.06126 A11 2.10858 0.00088 0.00000 0.00521 0.00520 2.11378 A12 2.10344 -0.00067 0.00000 -0.00275 -0.00277 2.10067 A13 2.12384 0.00016 0.00000 0.00068 0.00068 2.12452 A14 2.04202 -0.00008 0.00000 -0.00023 -0.00023 2.04179 A15 2.11726 -0.00008 0.00000 -0.00044 -0.00045 2.11682 A16 2.09748 -0.00008 0.00000 0.00005 0.00005 2.09753 A17 2.05847 0.00003 0.00000 -0.00003 -0.00003 2.05844 A18 2.12723 0.00004 0.00000 -0.00002 -0.00002 2.12721 A19 2.12833 0.00092 0.00000 0.00724 0.00715 2.13549 A20 1.87948 0.00031 0.00000 0.01887 0.01899 1.89847 A21 2.24381 -0.00017 0.00000 0.01012 0.01012 2.25393 A22 2.14751 -0.00009 0.00000 -0.00144 -0.00144 2.14607 A23 2.12652 -0.00004 0.00000 -0.00040 -0.00040 2.12612 A24 1.94724 0.00000 0.00000 0.00217 0.00217 1.94941 A25 1.67789 0.00061 0.00000 0.00533 0.00531 1.68320 A26 2.13229 -0.00068 0.00000 -0.00387 -0.00391 2.12839 A27 2.16299 0.00036 0.00000 0.00219 0.00218 2.16516 A28 1.71884 -0.00011 0.00000 0.01146 0.01147 1.73030 A29 1.97786 0.00028 0.00000 0.00255 0.00257 1.98042 D1 0.01935 -0.00002 0.00000 0.00021 0.00021 0.01957 D2 3.13999 0.00000 0.00000 0.00065 0.00065 3.14064 D3 -3.12245 -0.00002 0.00000 -0.00010 -0.00010 -3.12255 D4 -0.00181 0.00000 0.00000 0.00034 0.00034 -0.00147 D5 -0.00683 0.00001 0.00000 0.00015 0.00015 -0.00668 D6 3.13347 0.00001 0.00000 -0.00051 -0.00051 3.13296 D7 3.13496 0.00000 0.00000 0.00045 0.00045 3.13541 D8 -0.00792 0.00001 0.00000 -0.00021 -0.00021 -0.00813 D9 -0.00476 -0.00001 0.00000 -0.00055 -0.00055 -0.00531 D10 -3.02131 -0.00004 0.00000 -0.00591 -0.00591 -3.02723 D11 -3.12628 -0.00002 0.00000 -0.00097 -0.00097 -3.12725 D12 0.14036 -0.00006 0.00000 -0.00633 -0.00633 0.13403 D13 -0.02107 0.00005 0.00000 0.00055 0.00055 -0.02051 D14 -3.02280 0.00000 0.00000 -0.00870 -0.00872 -3.03152 D15 2.99399 0.00008 0.00000 0.00584 0.00585 2.99984 D16 -0.00775 0.00003 0.00000 -0.00342 -0.00343 -0.01117 D17 -2.76829 0.00020 0.00000 -0.00479 -0.00479 -2.77308 D18 -0.02897 -0.00020 0.00000 -0.00327 -0.00327 -0.03224 D19 0.50359 0.00014 0.00000 -0.01037 -0.01037 0.49322 D20 -3.04027 -0.00026 0.00000 -0.00885 -0.00885 -3.04912 D21 0.03411 -0.00006 0.00000 -0.00022 -0.00022 0.03389 D22 -3.11981 -0.00005 0.00000 0.00058 0.00059 -3.11922 D23 3.03627 0.00012 0.00000 0.00967 0.00965 3.04592 D24 -0.11764 0.00013 0.00000 0.01047 0.01045 -0.10719 D25 1.07848 0.00010 0.00000 -0.00692 -0.00689 1.07159 D26 2.89462 0.00020 0.00000 0.00951 0.00951 2.90413 D27 -0.40911 -0.00008 0.00000 0.01661 0.01659 -0.39252 D28 -1.91998 0.00001 0.00000 -0.01653 -0.01651 -1.93649 D29 -0.10385 0.00010 0.00000 -0.00010 -0.00011 -0.10396 D30 2.87561 -0.00017 0.00000 0.00699 0.00697 2.88258 D31 -0.02044 0.00003 0.00000 -0.00015 -0.00016 -0.02059 D32 3.12249 0.00003 0.00000 0.00053 0.00053 3.12302 D33 3.13401 0.00003 0.00000 -0.00099 -0.00100 3.13301 D34 -0.00624 0.00002 0.00000 -0.00031 -0.00031 -0.00656 D35 -1.80062 -0.00073 0.00000 -0.10229 -0.10221 -1.90283 D36 -1.30927 -0.00073 0.00000 -0.09051 -0.09058 -1.39985 D37 -0.97853 -0.00129 0.00000 0.03222 0.03225 -0.94628 D38 -3.14067 -0.00072 0.00000 0.03227 0.03221 -3.10846 Item Value Threshold Converged? Maximum Force 0.001395 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.145771 0.001800 NO RMS Displacement 0.021652 0.001200 NO Predicted change in Energy=-5.255640D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.696205 -1.195749 -0.436468 2 6 0 -1.544058 -1.569675 0.168917 3 6 0 -0.587016 -0.585371 0.669481 4 6 0 -0.913166 0.825511 0.488018 5 6 0 -2.154731 1.160789 -0.201273 6 6 0 -3.010956 0.204136 -0.631642 7 1 0 -3.417383 -1.931067 -0.793696 8 1 0 -1.298424 -2.619899 0.321259 9 1 0 -2.369973 2.220180 -0.345934 10 1 0 -3.945197 0.451673 -1.130592 11 8 0 1.463540 1.224049 -0.532421 12 16 0 1.996698 -0.127399 -0.563844 13 8 0 3.283185 -0.597675 -0.163901 14 6 0 0.630795 -0.985854 1.156973 15 1 0 1.227888 -0.376166 1.827084 16 1 0 0.907174 -2.031022 1.213709 17 6 0 -0.013980 1.807457 0.812140 18 1 0 -0.144653 2.833918 0.489620 19 1 0 0.802008 1.675848 1.513449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354162 0.000000 3 C 2.458527 1.461283 0.000000 4 C 2.849455 2.497351 1.459414 0.000000 5 C 2.429358 2.822303 2.503001 1.459115 0.000000 6 C 1.448047 2.437025 2.862119 2.457737 1.354077 7 H 1.090139 2.136955 3.458722 3.938606 3.391877 8 H 2.134512 1.089272 2.183269 3.470891 3.911509 9 H 3.432666 3.912826 3.475790 2.182399 1.090673 10 H 2.180778 3.397064 3.948810 3.457292 2.138282 11 O 4.813326 4.164422 2.987197 2.617032 3.633943 12 S 4.814658 3.892820 2.899380 3.237554 4.361794 13 O 6.015404 4.935365 3.958931 4.478819 5.715288 14 C 3.694866 2.459082 1.371532 2.472318 3.769888 15 H 4.603682 3.443496 2.162797 2.796648 4.233033 16 H 4.050320 2.704249 2.149115 3.464108 4.643822 17 C 4.215755 3.762963 2.464619 1.370331 2.455198 18 H 4.858629 4.631719 3.452474 2.150422 2.705015 19 H 4.928056 4.224359 2.784741 2.171728 3.456568 6 7 8 9 10 6 C 0.000000 7 H 2.179572 0.000000 8 H 3.437435 2.491506 0.000000 9 H 2.134695 4.304696 5.001973 0.000000 10 H 1.087673 2.463643 4.306719 2.494922 0.000000 11 O 4.590336 5.817769 4.809694 3.965208 5.496254 12 S 5.019075 5.711245 4.225375 4.962503 5.996887 13 O 6.362224 6.860918 5.031492 6.319149 7.367845 14 C 4.228187 4.591980 2.662782 4.641335 5.314051 15 H 4.934560 5.555605 3.699203 4.940408 6.016143 16 H 4.873704 4.768800 2.451103 5.589714 5.933382 17 C 3.692832 5.304566 4.635973 2.657476 4.589861 18 H 4.048293 5.921381 5.577066 2.454969 4.769100 19 H 4.615847 6.011324 4.928141 3.716863 5.570055 11 12 13 14 15 11 O 0.000000 12 S 1.453155 0.000000 13 O 2.601076 1.426942 0.000000 14 C 2.903651 2.358780 2.988405 0.000000 15 H 2.860678 2.523784 2.870075 1.085029 0.000000 16 H 3.735506 2.823214 3.098019 1.082581 1.793777 17 C 2.081171 3.111242 4.196262 2.887426 2.709347 18 H 2.494500 3.803232 4.894180 3.954408 3.738626 19 H 2.197118 2.999021 3.760140 2.690919 2.119081 16 17 18 19 16 H 0.000000 17 C 3.967834 0.000000 18 H 5.029741 1.083844 0.000000 19 H 3.720456 1.083971 1.812600 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.722709 -1.143243 -0.452556 2 6 0 -1.574110 -1.554949 0.134786 3 6 0 -0.593715 -0.602619 0.651739 4 6 0 -0.892409 0.818550 0.507008 5 6 0 -2.131790 1.195475 -0.164468 6 6 0 -3.010330 0.267041 -0.611348 7 1 0 -3.461214 -1.854956 -0.821985 8 1 0 -1.348791 -2.613310 0.259759 9 1 0 -2.326484 2.262199 -0.281772 10 1 0 -3.942883 0.545438 -1.097013 11 8 0 1.484564 1.193891 -0.521571 12 16 0 1.989908 -0.166856 -0.589796 13 8 0 3.269393 -0.672562 -0.211188 14 6 0 0.619153 -1.039319 1.120082 15 1 0 1.233280 -0.458301 1.800196 16 1 0 0.874631 -2.090915 1.149367 17 6 0 0.028837 1.773990 0.847960 18 1 0 -0.083246 2.810433 0.551412 19 1 0 0.846964 1.608912 1.539631 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0028045 0.6869517 0.5884437 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9095563477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_TSoptimisation_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002318 0.001772 -0.000199 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.365964374265E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160623 -0.000237024 0.000119105 2 6 -0.000252514 -0.000102794 -0.000232700 3 6 0.001068010 -0.000400759 0.000314618 4 6 0.000398351 0.000849601 -0.000114203 5 6 -0.000211849 -0.000048663 -0.000174577 6 6 0.000078252 0.000274108 -0.000011569 7 1 0.000004853 0.000008345 -0.000000477 8 1 0.000018055 0.000001466 -0.000030226 9 1 -0.000003982 -0.000005258 0.000020557 10 1 -0.000005503 -0.000004062 0.000012640 11 8 0.000294005 -0.001098739 -0.000628444 12 16 0.000316111 0.000983071 -0.000847039 13 8 -0.000919208 -0.000096299 0.000655194 14 6 -0.000411749 0.000148091 0.000622757 15 1 0.000062744 -0.000007992 -0.000286657 16 1 0.000073879 0.000117066 -0.000156128 17 6 -0.000841250 -0.000419478 0.000688946 18 1 0.000256403 0.000027597 0.000129759 19 1 -0.000085231 0.000011723 -0.000081555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001098739 RMS 0.000410396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001423641 RMS 0.000438681 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02378 0.00453 0.00740 0.00823 0.01027 Eigenvalues --- 0.01267 0.01803 0.01992 0.02252 0.02317 Eigenvalues --- 0.02340 0.02620 0.02859 0.02999 0.03057 Eigenvalues --- 0.03551 0.05892 0.07394 0.08138 0.08553 Eigenvalues --- 0.09209 0.10364 0.10691 0.10939 0.11144 Eigenvalues --- 0.11203 0.12924 0.14714 0.14861 0.16340 Eigenvalues --- 0.17562 0.21065 0.25637 0.26222 0.26405 Eigenvalues --- 0.26568 0.27317 0.27446 0.27679 0.28018 Eigenvalues --- 0.34480 0.39622 0.40217 0.43991 0.45673 Eigenvalues --- 0.49746 0.63006 0.64970 0.69586 0.71410 Eigenvalues --- 0.86747 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D17 D30 1 -0.69829 0.30860 -0.30492 0.24387 -0.24210 D37 R15 A21 D38 D35 1 -0.17904 -0.13481 -0.12751 -0.12488 0.11877 RFO step: Lambda0=2.155685666D-05 Lambda=-1.41546022D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01543910 RMS(Int)= 0.00030625 Iteration 2 RMS(Cart)= 0.00035326 RMS(Int)= 0.00001403 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55899 -0.00004 0.00000 0.00005 0.00005 2.55904 R2 2.73641 0.00036 0.00000 0.00005 0.00005 2.73646 R3 2.06006 -0.00001 0.00000 0.00003 0.00003 2.06009 R4 2.76142 0.00019 0.00000 -0.00009 -0.00009 2.76133 R5 2.05843 0.00000 0.00000 -0.00003 -0.00003 2.05839 R6 2.75789 0.00030 0.00000 0.00024 0.00024 2.75813 R7 2.59182 -0.00026 0.00000 0.00007 0.00007 2.59189 R8 2.75733 0.00004 0.00000 -0.00060 -0.00060 2.75673 R9 2.58955 -0.00109 0.00000 0.00012 0.00012 2.58967 R10 2.55883 -0.00009 0.00000 0.00008 0.00008 2.55891 R11 2.06107 -0.00001 0.00000 -0.00006 -0.00006 2.06102 R12 2.05540 0.00000 0.00000 -0.00001 -0.00001 2.05539 R13 2.74606 -0.00104 0.00000 0.00079 0.00079 2.74685 R14 3.93284 -0.00001 0.00000 -0.00469 -0.00469 3.92815 R15 4.15195 0.00059 0.00000 0.01818 0.01816 4.17012 R16 2.69653 -0.00061 0.00000 0.00132 0.00132 2.69785 R17 2.05041 -0.00015 0.00000 -0.00008 -0.00008 2.05032 R18 2.04578 -0.00010 0.00000 -0.00004 -0.00004 2.04574 R19 2.04817 -0.00004 0.00000 -0.00004 -0.00004 2.04813 R20 2.04841 -0.00058 0.00000 -0.00024 -0.00022 2.04819 A1 2.10847 0.00014 0.00000 0.00028 0.00028 2.10875 A2 2.12128 -0.00006 0.00000 -0.00013 -0.00013 2.12115 A3 2.05344 -0.00007 0.00000 -0.00015 -0.00015 2.05328 A4 2.12277 -0.00008 0.00000 -0.00021 -0.00021 2.12256 A5 2.11837 0.00004 0.00000 0.00011 0.00011 2.11849 A6 2.04187 0.00004 0.00000 0.00009 0.00009 2.04197 A7 2.05131 -0.00020 0.00000 -0.00036 -0.00036 2.05095 A8 2.10203 0.00041 0.00000 0.00085 0.00085 2.10288 A9 2.12341 -0.00021 0.00000 -0.00066 -0.00066 2.12275 A10 2.06126 0.00034 0.00000 0.00081 0.00081 2.06207 A11 2.11378 -0.00138 0.00000 -0.00326 -0.00326 2.11052 A12 2.10067 0.00103 0.00000 0.00210 0.00210 2.10277 A13 2.12452 -0.00025 0.00000 -0.00051 -0.00051 2.12401 A14 2.04179 0.00012 0.00000 0.00015 0.00015 2.04194 A15 2.11682 0.00013 0.00000 0.00037 0.00037 2.11719 A16 2.09753 0.00006 0.00000 0.00007 0.00007 2.09761 A17 2.05844 -0.00003 0.00000 -0.00006 -0.00006 2.05838 A18 2.12721 -0.00003 0.00000 -0.00002 -0.00002 2.12719 A19 2.13549 -0.00126 0.00000 -0.00610 -0.00615 2.12933 A20 1.89847 -0.00061 0.00000 -0.01873 -0.01866 1.87981 A21 2.25393 0.00044 0.00000 -0.00545 -0.00545 2.24848 A22 2.14607 0.00008 0.00000 0.00081 0.00081 2.14689 A23 2.12612 0.00006 0.00000 0.00043 0.00043 2.12655 A24 1.94941 -0.00001 0.00000 -0.00113 -0.00113 1.94828 A25 1.68320 -0.00142 0.00000 -0.00827 -0.00827 1.67493 A26 2.12839 0.00084 0.00000 0.00246 0.00246 2.13084 A27 2.16516 -0.00037 0.00000 -0.00080 -0.00081 2.16436 A28 1.73030 0.00049 0.00000 -0.00120 -0.00119 1.72911 A29 1.98042 -0.00039 0.00000 -0.00190 -0.00189 1.97853 D1 0.01957 0.00003 0.00000 0.00034 0.00034 0.01991 D2 3.14064 0.00001 0.00000 0.00023 0.00023 3.14087 D3 -3.12255 0.00002 0.00000 0.00019 0.00019 -3.12235 D4 -0.00147 0.00000 0.00000 0.00008 0.00008 -0.00139 D5 -0.00668 0.00002 0.00000 0.00161 0.00161 -0.00508 D6 3.13296 -0.00001 0.00000 0.00170 0.00170 3.13467 D7 3.13541 0.00002 0.00000 0.00175 0.00175 3.13716 D8 -0.00813 0.00000 0.00000 0.00184 0.00184 -0.00628 D9 -0.00531 -0.00006 0.00000 -0.00397 -0.00397 -0.00928 D10 -3.02723 -0.00004 0.00000 -0.00240 -0.00240 -3.02962 D11 -3.12725 -0.00004 0.00000 -0.00386 -0.00386 -3.13111 D12 0.13403 -0.00002 0.00000 -0.00230 -0.00230 0.13173 D13 -0.02051 0.00004 0.00000 0.00559 0.00559 -0.01492 D14 -3.03152 0.00002 0.00000 0.00847 0.00847 -3.02306 D15 2.99984 0.00006 0.00000 0.00411 0.00411 3.00395 D16 -0.01117 0.00005 0.00000 0.00699 0.00699 -0.00418 D17 -2.77308 -0.00022 0.00000 0.00003 0.00003 -2.77306 D18 -0.03224 0.00015 0.00000 0.00012 0.00013 -0.03211 D19 0.49322 -0.00021 0.00000 0.00164 0.00164 0.49486 D20 -3.04912 0.00016 0.00000 0.00173 0.00173 -3.04738 D21 0.03389 0.00000 0.00000 -0.00391 -0.00391 0.02998 D22 -3.11922 0.00003 0.00000 -0.00365 -0.00365 -3.12287 D23 3.04592 -0.00017 0.00000 -0.00719 -0.00720 3.03873 D24 -0.10719 -0.00015 0.00000 -0.00693 -0.00693 -0.11412 D25 1.07159 -0.00008 0.00000 0.00584 0.00584 1.07743 D26 2.90413 -0.00021 0.00000 -0.00050 -0.00051 2.90362 D27 -0.39252 0.00039 0.00000 -0.00269 -0.00269 -0.39521 D28 -1.93649 -0.00003 0.00000 0.00889 0.00890 -1.92760 D29 -0.10396 -0.00016 0.00000 0.00255 0.00255 -0.10141 D30 2.88258 0.00044 0.00000 0.00037 0.00036 2.88294 D31 -0.02059 -0.00003 0.00000 0.00027 0.00027 -0.02032 D32 3.12302 0.00000 0.00000 0.00017 0.00017 3.12320 D33 3.13301 -0.00005 0.00000 0.00000 0.00000 3.13301 D34 -0.00656 -0.00003 0.00000 -0.00010 -0.00010 -0.00666 D35 -1.90283 0.00104 0.00000 0.07190 0.07196 -1.83087 D36 -1.39985 0.00092 0.00000 0.05965 0.05959 -1.34026 D37 -0.94628 0.00115 0.00000 -0.03542 -0.03542 -0.98170 D38 -3.10846 0.00054 0.00000 -0.03547 -0.03549 3.13924 Item Value Threshold Converged? Maximum Force 0.001424 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.100365 0.001800 NO RMS Displacement 0.015400 0.001200 NO Predicted change in Energy=-6.081086D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.694438 -1.194475 -0.438008 2 6 0 -1.540696 -1.569142 0.163926 3 6 0 -0.584788 -0.585257 0.667333 4 6 0 -0.911977 0.825761 0.487797 5 6 0 -2.156026 1.162165 -0.195774 6 6 0 -3.012057 0.205644 -0.626954 7 1 0 -3.414913 -1.929531 -0.797235 8 1 0 -1.292968 -2.619565 0.311302 9 1 0 -2.373140 2.221787 -0.335647 10 1 0 -3.948332 0.453474 -1.121915 11 8 0 1.442165 1.212735 -0.560726 12 16 0 1.990563 -0.133400 -0.567791 13 8 0 3.266296 -0.582639 -0.110790 14 6 0 0.633731 -0.984698 1.154018 15 1 0 1.230175 -0.376239 1.825750 16 1 0 0.912498 -2.029343 1.208256 17 6 0 -0.007367 1.804552 0.806591 18 1 0 -0.134465 2.832287 0.486781 19 1 0 0.811284 1.669567 1.503966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354186 0.000000 3 C 2.458363 1.461235 0.000000 4 C 2.848796 2.497146 1.459540 0.000000 5 C 2.429469 2.822774 2.503443 1.458800 0.000000 6 C 1.448073 2.437265 2.862226 2.457143 1.354119 7 H 1.090153 2.136913 3.458560 3.937972 3.391922 8 H 2.134588 1.089255 2.183273 3.470817 3.911966 9 H 3.432864 3.913269 3.476157 2.182188 1.090642 10 H 2.180760 3.397216 3.948899 3.456765 2.138303 11 O 4.787610 4.142635 2.974802 2.605981 3.617005 12 S 4.805409 3.881566 2.891737 3.234037 4.360171 13 O 6.000980 4.914858 3.928909 4.449704 5.696766 14 C 3.695302 2.459672 1.371569 2.472008 3.770106 15 H 4.603987 3.444184 2.163264 2.797094 4.233155 16 H 4.051811 2.705655 2.149383 3.464013 4.644660 17 C 4.214682 3.761107 2.462518 1.370395 2.456448 18 H 4.860402 4.631878 3.451811 2.151900 2.709594 19 H 4.925859 4.220990 2.780864 2.171229 3.457095 6 7 8 9 10 6 C 0.000000 7 H 2.179509 0.000000 8 H 3.437644 2.491516 0.000000 9 H 2.134926 4.304857 5.002399 0.000000 10 H 1.087666 2.463466 4.306813 2.495272 0.000000 11 O 4.567134 5.789730 4.788310 3.952897 5.472556 12 S 5.014445 5.700693 4.211342 4.964141 5.993493 13 O 6.348664 6.850100 5.011398 6.302269 7.358449 14 C 4.228539 4.592560 2.663668 4.641326 5.314462 15 H 4.934661 5.556042 3.700313 4.940167 6.016152 16 H 4.874966 4.770580 2.452951 5.590273 5.934791 17 C 3.693200 5.303490 4.633669 2.660014 4.590834 18 H 4.052184 5.923254 5.576343 2.461862 4.774122 19 H 4.615391 6.009141 4.924122 3.718827 5.570286 11 12 13 14 15 11 O 0.000000 12 S 1.453572 0.000000 13 O 2.598705 1.427642 0.000000 14 C 2.902176 2.351665 2.948184 0.000000 15 H 2.874899 2.523133 2.817548 1.084985 0.000000 16 H 3.731075 2.812680 3.061568 1.082560 1.793034 17 C 2.078688 3.104240 4.154171 2.882989 2.706666 18 H 2.491181 3.797784 4.856334 3.950278 3.734932 19 H 2.206731 2.988907 3.702290 2.683116 2.112898 16 17 18 19 16 H 0.000000 17 C 3.963109 0.000000 18 H 5.025147 1.083823 0.000000 19 H 3.712092 1.083855 1.811359 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718660 -1.140562 -0.451671 2 6 0 -1.566301 -1.555377 0.126099 3 6 0 -0.585762 -0.605709 0.647521 4 6 0 -0.886717 0.816135 0.513189 5 6 0 -2.130983 1.196893 -0.146296 6 6 0 -3.010364 0.270480 -0.595836 7 1 0 -3.457357 -1.850430 -0.824295 8 1 0 -1.337959 -2.614345 0.239770 9 1 0 -2.328456 2.264235 -0.252538 10 1 0 -3.946703 0.551118 -1.072836 11 8 0 1.463448 1.187866 -0.549675 12 16 0 1.984874 -0.167938 -0.602410 13 8 0 3.256181 -0.655373 -0.173052 14 6 0 0.629648 -1.043136 1.108648 15 1 0 1.245130 -0.466610 1.791285 16 1 0 0.888153 -2.094181 1.129052 17 6 0 0.040487 1.767181 0.850512 18 1 0 -0.069528 2.806222 0.562481 19 1 0 0.863612 1.595626 1.534453 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0092998 0.6903427 0.5914915 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2528559703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_TSoptimisation_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000983 -0.001038 -0.000358 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372699583585E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007247 -0.000020441 0.000013857 2 6 -0.000013590 -0.000002582 -0.000017719 3 6 0.000034175 -0.000030474 0.000038730 4 6 0.000117658 0.000084551 -0.000079715 5 6 -0.000033477 0.000000243 -0.000027809 6 6 0.000009323 0.000026301 -0.000002064 7 1 -0.000000458 0.000000462 -0.000002637 8 1 0.000006945 -0.000001339 -0.000011712 9 1 0.000001385 0.000001599 0.000001195 10 1 -0.000002811 -0.000001135 0.000000821 11 8 0.000049775 -0.000110183 -0.000126381 12 16 0.000044679 0.000103803 -0.000090026 13 8 -0.000079112 -0.000016946 0.000072196 14 6 -0.000009580 -0.000039219 0.000077067 15 1 0.000029115 0.000023363 -0.000043627 16 1 -0.000004272 -0.000007487 0.000017701 17 6 -0.000259535 0.000014829 0.000213114 18 1 0.000048216 -0.000015070 0.000013340 19 1 0.000054318 -0.000010276 -0.000046333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259535 RMS 0.000063578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000109328 RMS 0.000040092 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02594 0.00471 0.00655 0.00812 0.01025 Eigenvalues --- 0.01264 0.01800 0.01972 0.02251 0.02308 Eigenvalues --- 0.02379 0.02611 0.02868 0.03009 0.03057 Eigenvalues --- 0.03576 0.05957 0.07463 0.08158 0.08571 Eigenvalues --- 0.09221 0.10365 0.10692 0.10939 0.11144 Eigenvalues --- 0.11203 0.12984 0.14714 0.14862 0.16352 Eigenvalues --- 0.17657 0.21107 0.25660 0.26222 0.26405 Eigenvalues --- 0.26573 0.27316 0.27446 0.27682 0.28018 Eigenvalues --- 0.34487 0.39621 0.40214 0.43990 0.45682 Eigenvalues --- 0.49762 0.63150 0.64972 0.69582 0.71424 Eigenvalues --- 0.87079 Eigenvectors required to have negative eigenvalues: R14 D27 D19 D30 D17 1 -0.70633 -0.32363 0.30949 -0.25333 0.24255 R15 A21 D15 D37 D26 1 -0.13722 -0.12573 -0.11304 -0.11152 -0.11109 RFO step: Lambda0=1.175617519D-06 Lambda=-2.74533671D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00274529 RMS(Int)= 0.00000969 Iteration 2 RMS(Cart)= 0.00001127 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55904 0.00000 0.00000 0.00011 0.00011 2.55915 R2 2.73646 0.00003 0.00000 -0.00012 -0.00012 2.73634 R3 2.06009 0.00000 0.00000 0.00002 0.00002 2.06011 R4 2.76133 0.00001 0.00000 -0.00020 -0.00020 2.76114 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75813 0.00007 0.00000 -0.00027 -0.00027 2.75786 R7 2.59189 0.00004 0.00000 0.00044 0.00044 2.59233 R8 2.75673 0.00002 0.00000 -0.00015 -0.00015 2.75658 R9 2.58967 -0.00011 0.00000 0.00025 0.00025 2.58992 R10 2.55891 -0.00001 0.00000 0.00009 0.00009 2.55900 R11 2.06102 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05539 0.00000 0.00000 0.00000 0.00000 2.05539 R13 2.74685 -0.00009 0.00000 0.00066 0.00066 2.74751 R14 3.92815 0.00008 0.00000 -0.00318 -0.00318 3.92497 R15 4.17012 0.00005 0.00000 0.00143 0.00143 4.17155 R16 2.69785 -0.00004 0.00000 0.00046 0.00046 2.69831 R17 2.05032 0.00000 0.00000 0.00014 0.00014 2.05047 R18 2.04574 0.00001 0.00000 0.00006 0.00006 2.04580 R19 2.04813 -0.00002 0.00000 -0.00007 -0.00007 2.04806 R20 2.04819 -0.00003 0.00000 0.00015 0.00015 2.04834 A1 2.10875 0.00001 0.00000 0.00003 0.00003 2.10878 A2 2.12115 -0.00001 0.00000 -0.00005 -0.00005 2.12110 A3 2.05328 -0.00001 0.00000 0.00002 0.00002 2.05331 A4 2.12256 0.00000 0.00000 -0.00005 -0.00005 2.12251 A5 2.11849 0.00000 0.00000 -0.00002 -0.00002 2.11846 A6 2.04197 0.00000 0.00000 0.00008 0.00008 2.04205 A7 2.05095 -0.00003 0.00000 0.00000 0.00000 2.05095 A8 2.10288 0.00001 0.00000 0.00009 0.00009 2.10297 A9 2.12275 0.00002 0.00000 -0.00016 -0.00016 2.12259 A10 2.06207 0.00002 0.00000 0.00017 0.00017 2.06224 A11 2.11052 -0.00007 0.00000 -0.00037 -0.00037 2.11016 A12 2.10277 0.00005 0.00000 0.00019 0.00019 2.10296 A13 2.12401 -0.00002 0.00000 -0.00012 -0.00012 2.12389 A14 2.04194 0.00001 0.00000 0.00007 0.00007 2.04200 A15 2.11719 0.00001 0.00000 0.00005 0.00005 2.11724 A16 2.09761 0.00001 0.00000 -0.00003 -0.00003 2.09758 A17 2.05838 0.00000 0.00000 0.00005 0.00005 2.05843 A18 2.12719 0.00000 0.00000 -0.00002 -0.00002 2.12718 A19 2.12933 -0.00010 0.00000 -0.00077 -0.00077 2.12856 A20 1.87981 -0.00005 0.00000 -0.00337 -0.00337 1.87645 A21 2.24848 0.00004 0.00000 -0.00173 -0.00173 2.24675 A22 2.14689 0.00001 0.00000 -0.00017 -0.00017 2.14672 A23 2.12655 0.00000 0.00000 -0.00019 -0.00019 2.12636 A24 1.94828 0.00000 0.00000 -0.00033 -0.00033 1.94795 A25 1.67493 -0.00009 0.00000 -0.00181 -0.00181 1.67312 A26 2.13084 0.00008 0.00000 0.00035 0.00035 2.13119 A27 2.16436 -0.00002 0.00000 -0.00001 -0.00001 2.16434 A28 1.72911 0.00000 0.00000 -0.00076 -0.00076 1.72835 A29 1.97853 -0.00004 0.00000 -0.00026 -0.00026 1.97827 D1 0.01991 0.00000 0.00000 0.00009 0.00009 0.02000 D2 3.14087 0.00000 0.00000 0.00030 0.00030 3.14117 D3 -3.12235 0.00000 0.00000 -0.00004 -0.00004 -3.12239 D4 -0.00139 0.00000 0.00000 0.00017 0.00017 -0.00122 D5 -0.00508 0.00000 0.00000 -0.00003 -0.00003 -0.00511 D6 3.13467 0.00000 0.00000 -0.00008 -0.00008 3.13458 D7 3.13716 0.00000 0.00000 0.00009 0.00009 3.13725 D8 -0.00628 0.00000 0.00000 0.00004 0.00004 -0.00624 D9 -0.00928 0.00000 0.00000 -0.00007 -0.00007 -0.00935 D10 -3.02962 -0.00001 0.00000 0.00060 0.00060 -3.02903 D11 -3.13111 -0.00001 0.00000 -0.00026 -0.00026 -3.13137 D12 0.13173 -0.00002 0.00000 0.00040 0.00040 0.13213 D13 -0.01492 0.00001 0.00000 -0.00001 -0.00001 -0.01494 D14 -3.02306 -0.00001 0.00000 0.00004 0.00004 -3.02302 D15 3.00395 0.00002 0.00000 -0.00067 -0.00067 3.00329 D16 -0.00418 0.00000 0.00000 -0.00062 -0.00062 -0.00480 D17 -2.77306 -0.00005 0.00000 0.00100 0.00100 -2.77205 D18 -0.03211 -0.00001 0.00000 -0.00122 -0.00122 -0.03333 D19 0.49486 -0.00005 0.00000 0.00168 0.00168 0.49654 D20 -3.04738 -0.00002 0.00000 -0.00054 -0.00054 -3.04792 D21 0.02998 -0.00001 0.00000 0.00007 0.00007 0.03005 D22 -3.12287 -0.00001 0.00000 0.00010 0.00010 -3.12276 D23 3.03873 0.00000 0.00000 -0.00003 -0.00003 3.03870 D24 -0.11412 0.00001 0.00000 0.00001 0.00001 -0.11411 D25 1.07743 0.00004 0.00000 0.00179 0.00179 1.07922 D26 2.90362 0.00000 0.00000 -0.00026 -0.00026 2.90336 D27 -0.39521 0.00010 0.00000 0.00038 0.00038 -0.39483 D28 -1.92760 0.00002 0.00000 0.00185 0.00185 -1.92575 D29 -0.10141 -0.00002 0.00000 -0.00020 -0.00020 -0.10161 D30 2.88294 0.00009 0.00000 0.00043 0.00043 2.88338 D31 -0.02032 0.00000 0.00000 -0.00004 -0.00004 -0.02037 D32 3.12320 0.00000 0.00000 0.00000 0.00000 3.12320 D33 3.13301 0.00000 0.00000 -0.00008 -0.00008 3.13293 D34 -0.00666 0.00000 0.00000 -0.00004 -0.00004 -0.00669 D35 -1.83087 0.00011 0.00000 0.01188 0.01188 -1.81899 D36 -1.34026 0.00010 0.00000 0.00983 0.00982 -1.33044 D37 -0.98170 0.00009 0.00000 -0.00694 -0.00694 -0.98864 D38 3.13924 0.00003 0.00000 -0.00665 -0.00665 3.13258 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.017231 0.001800 NO RMS Displacement 0.002746 0.001200 NO Predicted change in Energy=-7.848036D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.694762 -1.194211 -0.437661 2 6 0 -1.540768 -1.569183 0.163734 3 6 0 -0.584553 -0.585552 0.666752 4 6 0 -0.911539 0.825389 0.487425 5 6 0 -2.155684 1.162254 -0.195573 6 6 0 -3.012161 0.205916 -0.626422 7 1 0 -3.415500 -1.929135 -0.796654 8 1 0 -1.293113 -2.619680 0.310706 9 1 0 -2.372528 2.221942 -0.335351 10 1 0 -3.948577 0.454001 -1.120992 11 8 0 1.437535 1.211303 -0.564603 12 16 0 1.989719 -0.133676 -0.567751 13 8 0 3.264471 -0.577115 -0.101671 14 6 0 0.634639 -0.985103 1.152310 15 1 0 1.231070 -0.377068 1.824562 16 1 0 0.912996 -2.029875 1.206807 17 6 0 -0.006194 1.803753 0.806021 18 1 0 -0.132449 2.831620 0.486423 19 1 0 0.812942 1.668102 1.502816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354246 0.000000 3 C 2.458287 1.461131 0.000000 4 C 2.848588 2.496934 1.459395 0.000000 5 C 2.429432 2.822759 2.503374 1.458718 0.000000 6 C 1.448009 2.437278 2.862167 2.457033 1.354166 7 H 1.090162 2.136944 3.458473 3.937776 3.391920 8 H 2.134627 1.089255 2.183232 3.470638 3.911952 9 H 3.432842 3.913251 3.476073 2.182157 1.090641 10 H 2.180734 3.397255 3.948843 3.456665 2.138338 11 O 4.783146 4.139065 2.972164 2.602660 3.612452 12 S 4.804791 3.880733 2.890513 3.232724 4.359165 13 O 6.000512 4.913752 3.924988 4.444447 5.693180 14 C 3.695489 2.459843 1.371801 2.471967 3.770123 15 H 4.604077 3.444208 2.163441 2.797251 4.233268 16 H 4.051977 2.705770 2.149507 3.463953 4.644691 17 C 4.214609 3.760870 2.462250 1.370529 2.456627 18 H 4.860730 4.631906 3.451663 2.152195 2.710236 19 H 4.925675 4.220557 2.780458 2.171410 3.457332 6 7 8 9 10 6 C 0.000000 7 H 2.179474 0.000000 8 H 3.437634 2.491510 0.000000 9 H 2.134997 4.304884 5.002382 0.000000 10 H 1.087668 2.463474 4.306827 2.495351 0.000000 11 O 4.562282 5.785166 4.785293 3.948484 5.467474 12 S 5.013739 5.700216 4.210568 4.963079 5.992896 13 O 6.347016 6.850764 5.011357 6.298022 7.357328 14 C 4.228660 4.592742 2.663901 4.641263 5.314583 15 H 4.934795 5.556104 3.700346 4.940242 6.016287 16 H 4.875074 4.770731 2.453117 5.590247 5.934912 17 C 3.693347 5.303432 4.633385 2.660291 4.591034 18 H 4.052837 5.923639 5.576260 2.462717 4.774902 19 H 4.615523 6.008943 4.923582 3.719250 5.570500 11 12 13 14 15 11 O 0.000000 12 S 1.453922 0.000000 13 O 2.598161 1.427886 0.000000 14 C 2.901143 2.349421 2.941927 0.000000 15 H 2.876397 2.521497 2.808044 1.085061 0.000000 16 H 3.730720 2.811398 3.058115 1.082590 1.792920 17 C 2.077007 3.102347 4.146045 2.882412 2.706332 18 H 2.488962 3.795769 4.848133 3.949582 3.734364 19 H 2.207488 2.986379 3.691256 2.682189 2.112125 16 17 18 19 16 H 0.000000 17 C 3.962606 0.000000 18 H 5.024544 1.083786 0.000000 19 H 3.711154 1.083932 1.811241 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719207 -1.138934 -0.451168 2 6 0 -1.566354 -1.555205 0.124705 3 6 0 -0.584804 -0.606814 0.646259 4 6 0 -0.885128 0.815223 0.514170 5 6 0 -2.129798 1.197729 -0.143361 6 6 0 -3.010273 0.272398 -0.593131 7 1 0 -3.458684 -1.847922 -0.823944 8 1 0 -1.338400 -2.614462 0.236449 9 1 0 -2.326683 2.265336 -0.247999 10 1 0 -3.946975 0.554237 -1.068711 11 8 0 1.459296 1.186611 -0.553343 12 16 0 1.984042 -0.168356 -0.604282 13 8 0 3.254710 -0.651271 -0.167184 14 6 0 0.631428 -1.045367 1.104830 15 1 0 1.247585 -0.470385 1.788281 16 1 0 0.889152 -2.096659 1.123960 17 6 0 0.043384 1.765060 0.851843 18 1 0 -0.065604 2.804619 0.565432 19 1 0 0.867392 1.591667 1.534379 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113331 0.6908602 0.5919541 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3186821298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_TSoptimisation_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000432 -0.000200 0.000062 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372770687812E-02 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012032 0.000010474 -0.000001283 2 6 0.000013656 0.000003583 0.000004327 3 6 -0.000054269 0.000017692 -0.000027881 4 6 -0.000024687 -0.000046199 -0.000025441 5 6 0.000010017 0.000007288 0.000018140 6 6 -0.000002524 -0.000015867 -0.000002592 7 1 0.000000633 0.000000453 -0.000000836 8 1 0.000002344 0.000000083 -0.000004975 9 1 0.000000451 -0.000000250 -0.000000423 10 1 -0.000000066 -0.000000229 0.000000328 11 8 -0.000014564 0.000045490 -0.000008599 12 16 -0.000010087 -0.000046990 0.000053047 13 8 0.000009482 -0.000001981 -0.000019396 14 6 0.000046629 0.000001221 0.000006980 15 1 -0.000001894 0.000001745 0.000007814 16 1 0.000001759 0.000000274 0.000002039 17 6 0.000043605 0.000020005 -0.000007250 18 1 -0.000006165 0.000005445 0.000012220 19 1 -0.000002287 -0.000002237 -0.000006219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054269 RMS 0.000019444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065054 RMS 0.000016284 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02695 0.00452 0.00730 0.00807 0.01024 Eigenvalues --- 0.01264 0.01791 0.01942 0.02250 0.02296 Eigenvalues --- 0.02424 0.02589 0.02864 0.03046 0.03068 Eigenvalues --- 0.03549 0.05975 0.07486 0.08168 0.08577 Eigenvalues --- 0.09227 0.10366 0.10693 0.10939 0.11144 Eigenvalues --- 0.11203 0.12995 0.14714 0.14862 0.16359 Eigenvalues --- 0.17701 0.21134 0.25676 0.26222 0.26405 Eigenvalues --- 0.26576 0.27315 0.27445 0.27682 0.28018 Eigenvalues --- 0.34479 0.39620 0.40216 0.43994 0.45679 Eigenvalues --- 0.49766 0.63188 0.64972 0.69563 0.71423 Eigenvalues --- 0.87289 Eigenvectors required to have negative eigenvalues: R14 D27 D19 D30 D17 1 -0.70108 -0.32560 0.30860 -0.25517 0.24287 A21 D37 R15 D35 D36 1 -0.12705 -0.12653 -0.12579 0.11678 0.11352 RFO step: Lambda0=3.690393211D-08 Lambda=-2.01459682D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076165 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55915 0.00001 0.00000 0.00002 0.00002 2.55917 R2 2.73634 -0.00001 0.00000 -0.00001 -0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76114 -0.00001 0.00000 -0.00005 -0.00005 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75786 -0.00003 0.00000 -0.00002 -0.00002 2.75784 R7 2.59233 0.00005 0.00000 0.00009 0.00009 2.59242 R8 2.75658 -0.00001 0.00000 -0.00002 -0.00002 2.75655 R9 2.58992 0.00003 0.00000 0.00002 0.00002 2.58994 R10 2.55900 0.00001 0.00000 0.00001 0.00001 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05539 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.74751 0.00004 0.00000 0.00004 0.00004 2.74755 R14 3.92497 -0.00003 0.00000 0.00064 0.00064 3.92561 R15 4.17155 0.00000 0.00000 -0.00048 -0.00048 4.17107 R16 2.69831 0.00000 0.00000 -0.00002 -0.00002 2.69829 R17 2.05047 0.00000 0.00000 0.00002 0.00002 2.05049 R18 2.04580 0.00000 0.00000 0.00001 0.00001 2.04580 R19 2.04806 0.00000 0.00000 -0.00001 -0.00001 2.04805 R20 2.04834 0.00000 0.00000 -0.00004 -0.00004 2.04829 A1 2.10878 0.00000 0.00000 0.00001 0.00001 2.10879 A2 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12251 -0.00001 0.00000 -0.00003 -0.00003 2.12247 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04205 0.00000 0.00000 0.00003 0.00003 2.04208 A7 2.05095 0.00001 0.00000 0.00003 0.00003 2.05097 A8 2.10297 0.00002 0.00000 0.00008 0.00008 2.10305 A9 2.12259 -0.00003 0.00000 -0.00010 -0.00010 2.12249 A10 2.06224 0.00001 0.00000 0.00003 0.00003 2.06227 A11 2.11016 -0.00003 0.00000 -0.00005 -0.00005 2.11010 A12 2.10296 0.00002 0.00000 0.00006 0.00006 2.10302 A13 2.12389 -0.00001 0.00000 -0.00004 -0.00004 2.12385 A14 2.04200 0.00000 0.00000 0.00002 0.00002 2.04203 A15 2.11724 0.00000 0.00000 0.00002 0.00002 2.11725 A16 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12718 0.00000 0.00000 -0.00001 -0.00001 2.12717 A19 2.12856 -0.00004 0.00000 -0.00049 -0.00049 2.12807 A20 1.87645 -0.00003 0.00000 -0.00049 -0.00049 1.87595 A21 2.24675 0.00001 0.00000 0.00016 0.00016 2.24691 A22 2.14672 -0.00001 0.00000 -0.00007 -0.00007 2.14664 A23 2.12636 0.00000 0.00000 0.00001 0.00001 2.12637 A24 1.94795 0.00000 0.00000 0.00000 0.00000 1.94795 A25 1.67312 -0.00007 0.00000 -0.00007 -0.00007 1.67305 A26 2.13119 0.00000 0.00000 0.00004 0.00004 2.13123 A27 2.16434 0.00001 0.00000 0.00003 0.00003 2.16437 A28 1.72835 0.00005 0.00000 0.00057 0.00057 1.72892 A29 1.97827 -0.00001 0.00000 -0.00006 -0.00006 1.97821 D1 0.02000 0.00000 0.00000 0.00017 0.00017 0.02017 D2 3.14117 0.00000 0.00000 0.00020 0.00020 3.14137 D3 -3.12239 0.00000 0.00000 0.00008 0.00008 -3.12231 D4 -0.00122 0.00000 0.00000 0.00011 0.00011 -0.00111 D5 -0.00511 0.00000 0.00000 0.00033 0.00033 -0.00478 D6 3.13458 0.00000 0.00000 0.00027 0.00027 3.13486 D7 3.13725 0.00000 0.00000 0.00042 0.00042 3.13767 D8 -0.00624 0.00000 0.00000 0.00036 0.00036 -0.00588 D9 -0.00935 0.00000 0.00000 -0.00087 -0.00087 -0.01022 D10 -3.02903 0.00000 0.00000 -0.00092 -0.00092 -3.02995 D11 -3.13137 -0.00001 0.00000 -0.00089 -0.00089 -3.13227 D12 0.13213 0.00000 0.00000 -0.00095 -0.00095 0.13119 D13 -0.01494 0.00000 0.00000 0.00106 0.00106 -0.01388 D14 -3.02302 0.00001 0.00000 0.00078 0.00078 -3.02225 D15 3.00329 0.00000 0.00000 0.00113 0.00113 3.00441 D16 -0.00480 0.00000 0.00000 0.00084 0.00084 -0.00396 D17 -2.77205 0.00000 0.00000 -0.00008 -0.00008 -2.77213 D18 -0.03333 0.00000 0.00000 -0.00026 -0.00026 -0.03358 D19 0.49654 0.00001 0.00000 -0.00014 -0.00014 0.49640 D20 -3.04792 0.00000 0.00000 -0.00032 -0.00032 -3.04824 D21 0.03005 0.00000 0.00000 -0.00061 -0.00061 0.02944 D22 -3.12276 0.00000 0.00000 -0.00054 -0.00054 -3.12331 D23 3.03870 -0.00001 0.00000 -0.00034 -0.00034 3.03837 D24 -0.11411 -0.00001 0.00000 -0.00027 -0.00027 -0.11438 D25 1.07922 -0.00003 0.00000 -0.00032 -0.00032 1.07891 D26 2.90336 -0.00001 0.00000 0.00033 0.00033 2.90370 D27 -0.39483 0.00000 0.00000 0.00037 0.00037 -0.39446 D28 -1.92575 -0.00002 0.00000 -0.00061 -0.00061 -1.92636 D29 -0.10161 -0.00001 0.00000 0.00005 0.00005 -0.10156 D30 2.88338 0.00001 0.00000 0.00008 0.00008 2.88346 D31 -0.02037 0.00000 0.00000 -0.00010 -0.00010 -0.02046 D32 3.12320 0.00000 0.00000 -0.00004 -0.00004 3.12316 D33 3.13293 0.00000 0.00000 -0.00017 -0.00017 3.13276 D34 -0.00669 0.00000 0.00000 -0.00010 -0.00010 -0.00680 D35 -1.81899 -0.00002 0.00000 -0.00093 -0.00093 -1.81992 D36 -1.33044 -0.00002 0.00000 -0.00103 -0.00103 -1.33147 D37 -0.98864 0.00000 0.00000 -0.00016 -0.00016 -0.98880 D38 3.13258 0.00000 0.00000 -0.00032 -0.00032 3.13226 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002685 0.001800 NO RMS Displacement 0.000762 0.001200 YES Predicted change in Energy=-8.227780D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.694503 -1.194180 -0.438015 2 6 0 -1.540306 -1.569089 0.163053 3 6 0 -0.584500 -0.585389 0.666636 4 6 0 -0.911550 0.825522 0.487276 5 6 0 -2.156017 1.162349 -0.195125 6 6 0 -3.012396 0.205932 -0.626017 7 1 0 -3.414998 -1.929163 -0.797376 8 1 0 -1.292206 -2.619583 0.309285 9 1 0 -2.373160 2.222030 -0.334476 10 1 0 -3.949078 0.453955 -1.120119 11 8 0 1.437714 1.210703 -0.565130 12 16 0 1.989428 -0.134493 -0.567228 13 8 0 3.264335 -0.578077 -0.101748 14 6 0 0.634540 -0.984731 1.152883 15 1 0 1.230463 -0.376502 1.825426 16 1 0 0.912987 -2.029463 1.207740 17 6 0 -0.006093 1.803883 0.805606 18 1 0 -0.132505 2.831803 0.486257 19 1 0 0.813388 1.668176 1.501951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354257 0.000000 3 C 2.458250 1.461105 0.000000 4 C 2.848557 2.496922 1.459384 0.000000 5 C 2.429443 2.822791 2.503376 1.458706 0.000000 6 C 1.448003 2.437290 2.862136 2.457003 1.354174 7 H 1.090162 2.136948 3.458436 3.937749 3.391929 8 H 2.134636 1.089254 2.183230 3.470639 3.911984 9 H 3.432851 3.913281 3.476080 2.182158 1.090638 10 H 2.180727 3.397267 3.948812 3.456639 2.138341 11 O 4.782764 4.138368 2.971959 2.602876 3.613052 12 S 4.804044 3.879484 2.889780 3.232535 4.359470 13 O 6.000034 4.912922 3.924793 4.444667 5.693683 14 C 3.695586 2.459917 1.371849 2.471932 3.770185 15 H 4.604033 3.444258 2.163451 2.797093 4.233077 16 H 4.052184 2.705912 2.149561 3.463950 4.644835 17 C 4.214560 3.760801 2.462211 1.370538 2.456665 18 H 4.860725 4.631869 3.451671 2.152225 2.710343 19 H 4.925631 4.220474 2.780358 2.171415 3.457354 6 7 8 9 10 6 C 0.000000 7 H 2.179468 0.000000 8 H 3.437641 2.491511 0.000000 9 H 2.135011 4.304893 5.002410 0.000000 10 H 1.087669 2.463463 4.306832 2.495364 0.000000 11 O 4.562537 5.784592 4.784156 3.949525 5.467925 12 S 5.013739 5.699266 4.208689 4.963824 5.993146 13 O 6.347195 6.850024 5.009866 6.298898 7.357683 14 C 4.228747 4.592845 2.663973 4.641316 5.314688 15 H 4.934638 5.556092 3.700535 4.940005 6.016107 16 H 4.875273 4.770955 2.453230 5.590384 5.935147 17 C 3.693352 5.303377 4.633300 2.660384 4.591062 18 H 4.052915 5.923619 5.576184 2.462917 4.775022 19 H 4.615520 6.008910 4.923500 3.719315 5.570517 11 12 13 14 15 11 O 0.000000 12 S 1.453941 0.000000 13 O 2.598269 1.427875 0.000000 14 C 2.901135 2.348916 2.941987 0.000000 15 H 2.876965 2.521783 2.809140 1.085072 0.000000 16 H 3.730561 2.810721 3.057796 1.082593 1.792933 17 C 2.077344 3.102269 4.146411 2.882252 2.706137 18 H 2.489772 3.796227 4.848872 3.949516 3.734203 19 H 2.207235 2.985663 3.691158 2.681743 2.111704 16 17 18 19 16 H 0.000000 17 C 3.962444 0.000000 18 H 5.024490 1.083782 0.000000 19 H 3.710662 1.083910 1.811180 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718613 -1.139573 -0.451126 2 6 0 -1.565420 -1.555298 0.124486 3 6 0 -0.584514 -0.606433 0.646315 4 6 0 -0.885307 0.815458 0.513821 5 6 0 -2.130426 1.197388 -0.143164 6 6 0 -3.010563 0.271610 -0.592695 7 1 0 -3.457669 -1.848921 -0.824054 8 1 0 -1.336728 -2.614445 0.235762 9 1 0 -2.327907 2.264897 -0.247651 10 1 0 -3.947625 0.552987 -1.067845 11 8 0 1.459143 1.186486 -0.554288 12 16 0 1.983802 -0.168587 -0.603834 13 8 0 3.254768 -0.651160 -0.167261 14 6 0 0.631718 -1.044331 1.105654 15 1 0 1.247241 -0.468797 1.789227 16 1 0 0.889831 -2.095519 1.125418 17 6 0 0.043063 1.765647 0.850934 18 1 0 -0.066380 2.805147 0.564498 19 1 0 0.867486 1.592620 1.533027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114105 0.6909147 0.5919883 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3207698374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_TSoptimisation_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000190 -0.000012 -0.000084 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777999524E-02 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005280 0.000006516 -0.000003753 2 6 0.000006853 0.000003373 0.000007086 3 6 -0.000025470 0.000013927 -0.000007686 4 6 -0.000016844 -0.000024940 -0.000002415 5 6 0.000007982 0.000001204 0.000003648 6 6 -0.000002085 -0.000008738 -0.000000830 7 1 -0.000000041 0.000000030 -0.000000050 8 1 -0.000000362 -0.000000017 0.000000672 9 1 -0.000000098 0.000000027 0.000000197 10 1 0.000000061 -0.000000047 -0.000000221 11 8 -0.000018430 0.000023623 0.000013582 12 16 0.000005037 -0.000025611 0.000002964 13 8 0.000010329 0.000000005 -0.000001760 14 6 0.000018193 -0.000004745 -0.000010770 15 1 0.000000061 0.000000971 0.000002084 16 1 -0.000001033 -0.000002366 0.000003035 17 6 0.000023415 0.000015397 -0.000012912 18 1 -0.000004073 0.000000618 0.000000534 19 1 0.000001786 0.000000774 0.000006597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025611 RMS 0.000009873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000029519 RMS 0.000006296 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02282 0.00516 0.00727 0.00811 0.01024 Eigenvalues --- 0.01280 0.01782 0.01926 0.02250 0.02294 Eigenvalues --- 0.02473 0.02589 0.02867 0.03007 0.03061 Eigenvalues --- 0.03482 0.05980 0.07486 0.08150 0.08574 Eigenvalues --- 0.09230 0.10366 0.10693 0.10939 0.11144 Eigenvalues --- 0.11203 0.13035 0.14714 0.14859 0.16363 Eigenvalues --- 0.17734 0.21151 0.25684 0.26222 0.26405 Eigenvalues --- 0.26579 0.27316 0.27446 0.27681 0.28018 Eigenvalues --- 0.34370 0.39621 0.40217 0.43985 0.45649 Eigenvalues --- 0.49769 0.63209 0.64972 0.69567 0.71423 Eigenvalues --- 0.87382 Eigenvectors required to have negative eigenvalues: R14 D27 D19 D30 D17 1 -0.69528 -0.31556 0.30791 -0.26136 0.23929 R15 D37 D35 A21 D36 1 -0.15317 -0.14739 0.13493 -0.12725 0.12333 RFO step: Lambda0=1.738667207D-08 Lambda=-2.07707677D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023419 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 -0.00001 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 -0.00001 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75784 -0.00001 0.00000 0.00001 0.00001 2.75785 R7 2.59242 0.00002 0.00000 -0.00002 -0.00002 2.59240 R8 2.75655 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58994 0.00002 0.00000 -0.00001 -0.00001 2.58993 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.74755 0.00003 0.00000 -0.00002 -0.00002 2.74753 R14 3.92561 -0.00001 0.00000 0.00046 0.00046 3.92607 R15 4.17107 -0.00001 0.00000 0.00003 0.00003 4.17109 R16 2.69829 0.00001 0.00000 -0.00002 -0.00002 2.69828 R17 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R18 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R19 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R20 2.04829 0.00001 0.00000 0.00001 0.00001 2.04831 A1 2.10879 0.00000 0.00000 -0.00001 -0.00001 2.10878 A2 2.12109 0.00000 0.00000 0.00001 0.00001 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12247 0.00000 0.00000 0.00001 0.00001 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10305 0.00000 0.00000 -0.00003 -0.00003 2.10302 A9 2.12249 0.00000 0.00000 0.00004 0.00004 2.12253 A10 2.06227 0.00000 0.00000 -0.00002 -0.00002 2.06225 A11 2.11010 0.00001 0.00000 0.00006 0.00006 2.11016 A12 2.10302 -0.00001 0.00000 -0.00003 -0.00003 2.10299 A13 2.12385 0.00000 0.00000 0.00001 0.00001 2.12387 A14 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A15 2.11725 0.00000 0.00000 -0.00001 -0.00001 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12807 0.00001 0.00000 0.00018 0.00018 2.12826 A20 1.87595 0.00000 0.00000 0.00033 0.00033 1.87628 A21 2.24691 -0.00001 0.00000 0.00006 0.00006 2.24697 A22 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A23 2.12637 0.00000 0.00000 0.00001 0.00001 2.12638 A24 1.94795 0.00000 0.00000 0.00003 0.00003 1.94798 A25 1.67305 0.00001 0.00000 -0.00001 -0.00001 1.67304 A26 2.13123 -0.00001 0.00000 -0.00002 -0.00002 2.13122 A27 2.16437 0.00000 0.00000 0.00000 0.00000 2.16437 A28 1.72892 0.00000 0.00000 0.00015 0.00015 1.72907 A29 1.97821 0.00000 0.00000 0.00002 0.00002 1.97823 D1 0.02017 0.00000 0.00000 -0.00005 -0.00005 0.02013 D2 3.14137 0.00000 0.00000 -0.00002 -0.00002 3.14134 D3 -3.12231 0.00000 0.00000 -0.00003 -0.00003 -3.12234 D4 -0.00111 0.00000 0.00000 -0.00001 -0.00001 -0.00112 D5 -0.00478 0.00000 0.00000 -0.00007 -0.00007 -0.00485 D6 3.13486 0.00000 0.00000 -0.00005 -0.00005 3.13481 D7 3.13767 0.00000 0.00000 -0.00008 -0.00008 3.13759 D8 -0.00588 0.00000 0.00000 -0.00006 -0.00006 -0.00594 D9 -0.01022 0.00000 0.00000 0.00018 0.00018 -0.01004 D10 -3.02995 0.00000 0.00000 0.00012 0.00012 -3.02983 D11 -3.13227 0.00000 0.00000 0.00016 0.00016 -3.13211 D12 0.13119 0.00000 0.00000 0.00010 0.00010 0.13129 D13 -0.01388 0.00000 0.00000 -0.00021 -0.00021 -0.01408 D14 -3.02225 0.00000 0.00000 -0.00028 -0.00028 -3.02253 D15 3.00441 -0.00001 0.00000 -0.00015 -0.00015 3.00426 D16 -0.00396 -0.00001 0.00000 -0.00023 -0.00023 -0.00418 D17 -2.77213 0.00000 0.00000 -0.00014 -0.00014 -2.77227 D18 -0.03358 0.00000 0.00000 -0.00002 -0.00002 -0.03360 D19 0.49640 0.00000 0.00000 -0.00020 -0.00020 0.49620 D20 -3.04824 0.00000 0.00000 -0.00008 -0.00008 -3.04832 D21 0.02944 0.00000 0.00000 0.00010 0.00010 0.02954 D22 -3.12331 0.00000 0.00000 0.00010 0.00010 -3.12321 D23 3.03837 0.00000 0.00000 0.00019 0.00019 3.03856 D24 -0.11438 0.00000 0.00000 0.00018 0.00018 -0.11420 D25 1.07891 -0.00001 0.00000 -0.00002 -0.00002 1.07888 D26 2.90370 0.00000 0.00000 0.00015 0.00015 2.90385 D27 -0.39446 -0.00001 0.00000 0.00022 0.00022 -0.39424 D28 -1.92636 -0.00001 0.00000 -0.00010 -0.00010 -1.92646 D29 -0.10156 0.00000 0.00000 0.00007 0.00007 -0.10150 D30 2.88346 -0.00001 0.00000 0.00014 0.00014 2.88360 D31 -0.02046 0.00000 0.00000 0.00003 0.00003 -0.02043 D32 3.12316 0.00000 0.00000 0.00002 0.00002 3.12318 D33 3.13276 0.00000 0.00000 0.00004 0.00004 3.13280 D34 -0.00680 0.00000 0.00000 0.00002 0.00002 -0.00677 D35 -1.81992 -0.00001 0.00000 -0.00057 -0.00057 -1.82049 D36 -1.33147 -0.00001 0.00000 -0.00044 -0.00044 -1.33191 D37 -0.98880 -0.00001 0.00000 0.00040 0.00040 -0.98840 D38 3.13226 -0.00001 0.00000 0.00039 0.00039 3.13265 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001100 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-1.692039D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,17) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4539 -DE/DX = 0.0 ! ! R14 R(11,17) 2.0773 -DE/DX = 0.0 ! ! R15 R(11,19) 2.2072 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4279 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0851 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0826 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0838 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0839 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8248 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5294 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6089 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3789 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0026 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5122 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.4961 -DE/DX = 0.0 ! ! A9 A(4,3,14) 121.6097 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1591 -DE/DX = 0.0 ! ! A11 A(3,4,17) 120.8999 -DE/DX = 0.0 ! ! A12 A(5,4,17) 120.4942 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6878 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9994 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3096 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1831 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.9392 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8776 -DE/DX = 0.0 ! ! A19 A(12,11,17) 121.9296 -DE/DX = 0.0 ! ! A20 A(12,11,19) 107.4842 -DE/DX = 0.0 ! ! A21 A(11,12,13) 128.7383 -DE/DX = 0.0 ! ! A22 A(3,14,15) 122.9936 -DE/DX = 0.0 ! ! A23 A(3,14,16) 121.8321 -DE/DX = 0.0 ! ! A24 A(15,14,16) 111.6093 -DE/DX = 0.0 ! ! A25 A(4,17,11) 95.8587 -DE/DX = 0.0 ! ! A26 A(4,17,18) 122.1108 -DE/DX = 0.0 ! ! A27 A(4,17,19) 124.0092 -DE/DX = 0.0 ! ! A28 A(11,17,18) 99.0598 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.343 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1559 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9871 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8951 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0639 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2739 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.614 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7751 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.337 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5855 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -173.6034 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.4656 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) 7.5165 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7951 -DE/DX = 0.0 ! ! D14 D(2,3,4,17) -173.1619 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 172.1401 -DE/DX = 0.0 ! ! D16 D(14,3,4,17) -0.2267 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) -158.8315 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) -1.9242 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) 28.4414 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) -174.6513 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6867 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.9524 -DE/DX = 0.0 ! ! D23 D(17,4,5,6) 174.0857 -DE/DX = 0.0 ! ! D24 D(17,4,5,9) -6.5534 -DE/DX = 0.0 ! ! D25 D(3,4,17,11) 61.8167 -DE/DX = 0.0 ! ! D26 D(3,4,17,18) 166.3696 -DE/DX = 0.0 ! ! D27 D(3,4,17,19) -22.6011 -DE/DX = 0.0 ! ! D28 D(5,4,17,11) -110.3722 -DE/DX = 0.0 ! ! D29 D(5,4,17,18) -5.8192 -DE/DX = 0.0 ! ! D30 D(5,4,17,19) 165.21 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1725 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 178.9441 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.494 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.3894 -DE/DX = 0.0 ! ! D35 D(17,11,12,13) -104.2735 -DE/DX = 0.0 ! ! D36 D(19,11,12,13) -76.2874 -DE/DX = 0.0 ! ! D37 D(12,11,17,4) -56.6541 -DE/DX = 0.0 ! ! D38 D(12,11,17,18) 179.4655 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.694503 -1.194180 -0.438015 2 6 0 -1.540306 -1.569089 0.163053 3 6 0 -0.584500 -0.585389 0.666636 4 6 0 -0.911550 0.825522 0.487276 5 6 0 -2.156017 1.162349 -0.195125 6 6 0 -3.012396 0.205932 -0.626017 7 1 0 -3.414998 -1.929163 -0.797376 8 1 0 -1.292206 -2.619583 0.309285 9 1 0 -2.373160 2.222030 -0.334476 10 1 0 -3.949078 0.453955 -1.120119 11 8 0 1.437714 1.210703 -0.565130 12 16 0 1.989428 -0.134493 -0.567228 13 8 0 3.264335 -0.578077 -0.101748 14 6 0 0.634540 -0.984731 1.152883 15 1 0 1.230463 -0.376502 1.825426 16 1 0 0.912987 -2.029463 1.207740 17 6 0 -0.006093 1.803883 0.805606 18 1 0 -0.132505 2.831803 0.486257 19 1 0 0.813388 1.668176 1.501951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354257 0.000000 3 C 2.458250 1.461105 0.000000 4 C 2.848557 2.496922 1.459384 0.000000 5 C 2.429443 2.822791 2.503376 1.458706 0.000000 6 C 1.448003 2.437290 2.862136 2.457003 1.354174 7 H 1.090162 2.136948 3.458436 3.937749 3.391929 8 H 2.134636 1.089254 2.183230 3.470639 3.911984 9 H 3.432851 3.913281 3.476080 2.182158 1.090638 10 H 2.180727 3.397267 3.948812 3.456639 2.138341 11 O 4.782764 4.138368 2.971959 2.602876 3.613052 12 S 4.804044 3.879484 2.889780 3.232535 4.359470 13 O 6.000034 4.912922 3.924793 4.444667 5.693683 14 C 3.695586 2.459917 1.371849 2.471932 3.770185 15 H 4.604033 3.444258 2.163451 2.797093 4.233077 16 H 4.052184 2.705912 2.149561 3.463950 4.644835 17 C 4.214560 3.760801 2.462211 1.370538 2.456665 18 H 4.860725 4.631869 3.451671 2.152225 2.710343 19 H 4.925631 4.220474 2.780358 2.171415 3.457354 6 7 8 9 10 6 C 0.000000 7 H 2.179468 0.000000 8 H 3.437641 2.491511 0.000000 9 H 2.135011 4.304893 5.002410 0.000000 10 H 1.087669 2.463463 4.306832 2.495364 0.000000 11 O 4.562537 5.784592 4.784156 3.949525 5.467925 12 S 5.013739 5.699266 4.208689 4.963824 5.993146 13 O 6.347195 6.850024 5.009866 6.298898 7.357683 14 C 4.228747 4.592845 2.663973 4.641316 5.314688 15 H 4.934638 5.556092 3.700535 4.940005 6.016107 16 H 4.875273 4.770955 2.453230 5.590384 5.935147 17 C 3.693352 5.303377 4.633300 2.660384 4.591062 18 H 4.052915 5.923619 5.576184 2.462917 4.775022 19 H 4.615520 6.008910 4.923500 3.719315 5.570517 11 12 13 14 15 11 O 0.000000 12 S 1.453941 0.000000 13 O 2.598269 1.427875 0.000000 14 C 2.901135 2.348916 2.941987 0.000000 15 H 2.876965 2.521783 2.809140 1.085072 0.000000 16 H 3.730561 2.810721 3.057796 1.082593 1.792933 17 C 2.077344 3.102269 4.146411 2.882252 2.706137 18 H 2.489772 3.796227 4.848872 3.949516 3.734203 19 H 2.207235 2.985663 3.691158 2.681743 2.111704 16 17 18 19 16 H 0.000000 17 C 3.962444 0.000000 18 H 5.024490 1.083782 0.000000 19 H 3.710662 1.083910 1.811180 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718613 -1.139573 -0.451126 2 6 0 -1.565420 -1.555298 0.124486 3 6 0 -0.584514 -0.606433 0.646315 4 6 0 -0.885307 0.815458 0.513821 5 6 0 -2.130426 1.197388 -0.143164 6 6 0 -3.010563 0.271610 -0.592695 7 1 0 -3.457669 -1.848921 -0.824054 8 1 0 -1.336728 -2.614445 0.235762 9 1 0 -2.327907 2.264897 -0.247651 10 1 0 -3.947625 0.552987 -1.067845 11 8 0 1.459143 1.186486 -0.554288 12 16 0 1.983802 -0.168587 -0.603834 13 8 0 3.254768 -0.651160 -0.167261 14 6 0 0.631718 -1.044331 1.105654 15 1 0 1.247241 -0.468797 1.789227 16 1 0 0.889831 -2.095519 1.125418 17 6 0 0.043063 1.765647 0.850934 18 1 0 -0.066380 2.805147 0.564498 19 1 0 0.867486 1.592620 1.533027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114105 0.6909147 0.5919883 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01846 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56143 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44368 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20568 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01846 -0.99244 1 1 C 1S 0.00816 0.29040 -0.16788 0.37551 -0.14890 2 1PX 0.00532 0.08267 -0.03732 0.01595 -0.09563 3 1PY 0.00230 0.06404 -0.03370 0.06206 0.10134 4 1PZ 0.00230 0.04143 -0.01940 0.00852 -0.04707 5 2 C 1S 0.02046 0.31354 -0.15228 0.15303 -0.36895 6 1PX 0.01011 -0.00935 0.02580 -0.16206 -0.04616 7 1PY 0.00879 0.11234 -0.04610 0.01501 -0.01341 8 1PZ 0.00328 -0.00474 0.01081 -0.07967 -0.02225 9 3 C 1S 0.06754 0.38695 -0.10598 -0.27089 -0.31982 10 1PX 0.02937 -0.04239 0.05034 -0.15111 -0.04396 11 1PY 0.00788 0.04436 0.00589 -0.07190 0.19085 12 1PZ -0.00165 -0.03435 0.01765 -0.06425 -0.00615 13 4 C 1S 0.04708 0.38667 -0.09374 -0.29617 0.27744 14 1PX 0.02077 -0.01402 0.05371 -0.17131 -0.05059 15 1PY -0.01161 -0.05883 0.02785 -0.02851 0.20613 16 1PZ 0.00198 -0.02346 0.01597 -0.07350 -0.03551 17 5 C 1S 0.01236 0.31333 -0.14633 0.12577 0.39193 18 1PX 0.00715 0.03506 0.00819 -0.14047 0.02507 19 1PY -0.00488 -0.10196 0.05334 -0.09071 0.00508 20 1PZ 0.00259 0.01687 0.00184 -0.06990 0.01298 21 6 C 1S 0.00693 0.28448 -0.16337 0.35599 0.19454 22 1PX 0.00476 0.10054 -0.04687 0.03779 0.05233 23 1PY -0.00079 -0.01982 0.01453 -0.06050 0.13276 24 1PZ 0.00206 0.05060 -0.02432 0.01930 0.02719 25 7 H 1S 0.00148 0.08376 -0.05253 0.14490 -0.06084 26 8 H 1S 0.00778 0.09560 -0.04689 0.04019 -0.16973 27 9 H 1S 0.00349 0.09744 -0.04400 0.02716 0.18068 28 10 H 1S 0.00116 0.08087 -0.05036 0.13529 0.07827 29 11 O 1S 0.40304 0.17216 0.59209 0.15139 0.03336 30 1PX 0.10521 -0.01919 0.04834 0.06496 -0.01665 31 1PY -0.21447 -0.04572 -0.17577 -0.05219 0.01447 32 1PZ 0.01640 0.01605 -0.00719 -0.04666 0.01551 33 12 S 1S 0.62413 -0.03490 0.04116 0.03673 -0.00784 34 1PX 0.15317 -0.15557 -0.28716 0.00748 0.03912 35 1PY 0.12472 0.09532 0.32011 0.08977 0.01914 36 1PZ 0.11734 -0.01007 -0.05780 -0.04706 -0.01498 37 1D 0 -0.05503 0.00333 -0.01129 -0.01132 -0.00327 38 1D+1 0.02968 -0.01634 -0.02717 0.00321 0.00485 39 1D-1 -0.01116 0.00664 0.01361 0.00005 0.00207 40 1D+2 0.00545 -0.02478 -0.07262 -0.01774 0.00299 41 1D-2 -0.07478 0.00617 -0.00818 -0.01075 -0.00621 42 13 O 1S 0.47648 -0.24404 -0.49702 -0.03437 0.04958 43 1PX -0.23620 0.07414 0.13658 0.01028 -0.00387 44 1PY 0.11706 -0.02570 -0.02514 0.01213 0.00987 45 1PZ -0.06837 0.03246 0.05108 -0.00948 -0.00914 46 14 C 1S 0.09253 0.17710 -0.02938 -0.29951 -0.30794 47 1PX 0.01508 -0.09346 0.01911 0.07318 0.10422 48 1PY 0.02792 0.04498 0.00930 -0.06394 0.01430 49 1PZ -0.02723 -0.03524 0.00459 0.01836 0.03989 50 15 H 1S 0.05522 0.06381 -0.00562 -0.13606 -0.09488 51 16 H 1S 0.03375 0.05443 -0.01883 -0.10068 -0.13833 52 17 C 1S 0.03908 0.20253 0.00427 -0.35197 0.29782 53 1PX 0.00705 -0.05693 0.03669 0.04905 -0.08986 54 1PY -0.02378 -0.08028 0.00041 0.08842 -0.01651 55 1PZ -0.00397 -0.02787 -0.00592 0.00471 -0.03657 56 18 H 1S 0.00920 0.06776 0.00093 -0.12345 0.14049 57 19 H 1S 0.03054 0.07832 0.01720 -0.15476 0.09022 6 7 8 9 10 O O O O O Eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74768 -0.71678 1 1 C 1S 0.30818 0.26574 0.10561 0.14542 -0.19175 2 1PX 0.08558 -0.18385 -0.14763 -0.00134 0.05210 3 1PY -0.16064 0.08743 0.17028 -0.11663 0.12762 4 1PZ 0.04250 -0.09415 -0.07204 -0.00370 0.02524 5 2 C 1S 0.26833 -0.20911 -0.29716 -0.04865 0.12729 6 1PX -0.17806 -0.11896 -0.02565 -0.16424 0.19338 7 1PY -0.03351 -0.05227 0.20078 -0.04619 0.03842 8 1PZ -0.08746 -0.06514 -0.00811 -0.09062 0.09387 9 3 C 1S -0.15307 -0.16657 0.20026 -0.16264 0.13014 10 1PX -0.14889 0.23833 -0.02316 0.05170 -0.10684 11 1PY 0.04239 -0.03093 0.31806 0.09736 -0.10791 12 1PZ -0.06095 0.10572 0.00153 0.00069 -0.07649 13 4 C 1S 0.10516 -0.20158 0.22712 0.13988 -0.15582 14 1PX 0.14445 0.18321 0.10340 -0.08942 0.12489 15 1PY 0.13546 0.11249 -0.28260 0.08298 -0.06003 16 1PZ 0.06292 0.08340 0.06117 -0.03754 0.06831 17 5 C 1S -0.29641 -0.17196 -0.28256 0.08112 -0.10914 18 1PX 0.14321 -0.15738 0.06830 0.15536 -0.19428 19 1PY 0.05003 -0.02313 -0.18795 0.05889 -0.06537 20 1PZ 0.07045 -0.08486 0.03764 0.08279 -0.10092 21 6 C 1S -0.25336 0.30970 0.09791 -0.16779 0.18872 22 1PX -0.03508 -0.12679 -0.06211 0.05788 -0.07495 23 1PY -0.20858 -0.13696 -0.22855 -0.06904 0.10495 24 1PZ -0.01930 -0.06664 -0.03098 0.02952 -0.03900 25 7 H 1S 0.15553 0.17755 0.05646 0.11269 -0.16630 26 8 H 1S 0.11189 -0.08052 -0.25494 -0.02144 0.06552 27 9 H 1S -0.12273 -0.06708 -0.24894 0.04957 -0.06184 28 10 H 1S -0.12188 0.19839 0.04967 -0.12428 0.15276 29 11 O 1S 0.05048 -0.04618 -0.03670 -0.41141 -0.30349 30 1PX -0.03125 -0.04679 0.00923 0.08625 0.05601 31 1PY 0.03601 0.02008 -0.03591 -0.24659 -0.16212 32 1PZ 0.03225 0.06667 -0.02040 -0.03958 0.01669 33 12 S 1S -0.03712 0.01418 0.00795 0.41390 0.31699 34 1PX 0.04399 -0.04527 0.00498 -0.07480 -0.00702 35 1PY 0.01865 -0.04691 0.01637 -0.03753 -0.00532 36 1PZ -0.01787 0.06679 -0.02190 0.00015 -0.04347 37 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 38 1D+1 0.00512 -0.00717 0.00103 -0.00661 -0.00163 39 1D-1 0.00400 0.00233 0.00041 -0.00336 0.00608 40 1D+2 0.00530 0.00477 0.00184 -0.00833 0.00241 41 1D-2 -0.00601 0.00887 -0.00420 0.00764 0.00220 42 13 O 1S 0.06765 -0.04548 0.00982 -0.41212 -0.29642 43 1PX 0.00663 -0.01564 0.00521 -0.19165 -0.15645 44 1PY 0.00847 -0.01254 0.00732 0.05157 0.06850 45 1PZ -0.00957 0.02529 -0.01154 -0.04639 -0.07754 46 14 C 1S -0.32727 0.32718 -0.16772 0.10095 -0.24096 47 1PX 0.03949 0.09165 -0.07833 0.16433 -0.11440 48 1PY 0.00042 0.01057 0.15467 0.00905 0.03073 49 1PZ 0.01144 0.05288 -0.03179 0.01546 -0.11703 50 15 H 1S -0.12879 0.21034 -0.07593 0.10790 -0.17718 51 16 H 1S -0.14468 0.15787 -0.17706 0.06746 -0.15043 52 17 C 1S 0.37825 0.26296 -0.15398 -0.11640 0.20958 53 1PX -0.01653 0.09880 -0.03096 -0.14315 0.11433 54 1PY 0.00058 0.04045 -0.18318 -0.06416 0.09305 55 1PZ -0.00077 0.05376 0.00329 -0.01967 0.09785 56 18 H 1S 0.17367 0.12866 -0.17568 -0.08342 0.13063 57 19 H 1S 0.16105 0.18874 -0.07485 -0.11662 0.17107 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56143 -0.54490 1 1 C 1S -0.03268 -0.03111 -0.18268 -0.00430 -0.02846 2 1PX 0.27511 0.12700 0.11000 0.00954 -0.16911 3 1PY 0.18980 -0.27659 0.12773 -0.00340 -0.10033 4 1PZ 0.14156 0.06500 0.05647 0.09730 -0.02897 5 2 C 1S -0.00753 0.07969 0.17719 0.00429 0.00152 6 1PX -0.12529 -0.20476 0.06596 -0.09691 0.06572 7 1PY 0.25011 -0.18298 -0.20865 -0.02380 -0.07553 8 1PZ -0.05735 -0.09880 0.03364 0.08263 0.11039 9 3 C 1S -0.10298 -0.02736 -0.21074 -0.00371 0.03516 10 1PX -0.15026 0.07586 -0.14922 -0.06076 -0.17255 11 1PY 0.07303 0.27014 0.03602 0.01851 0.08694 12 1PZ -0.06405 0.05657 -0.06078 0.23566 0.05449 13 4 C 1S -0.09592 -0.01553 0.21242 0.01724 0.06752 14 1PX -0.11853 0.18830 0.11587 -0.07692 -0.14040 15 1PY -0.14141 -0.20251 0.13186 0.00400 -0.14862 16 1PZ -0.05576 0.10832 0.04897 0.23943 0.02309 17 5 C 1S -0.00205 0.07565 -0.17456 -0.00560 0.01401 18 1PX -0.00475 -0.25134 0.03362 -0.08439 0.05747 19 1PY -0.27969 0.06210 -0.22375 -0.04683 0.00837 20 1PZ -0.00073 -0.12398 0.01621 0.08636 0.08614 21 6 C 1S -0.04184 -0.02307 0.19246 0.01161 -0.01725 22 1PX 0.32494 0.00225 -0.13979 0.00291 -0.14056 23 1PY -0.04234 0.31658 0.03665 0.02901 0.02777 24 1PZ 0.16625 0.00457 -0.07110 0.09379 -0.02222 25 7 H 1S -0.25360 0.03097 -0.21562 -0.02956 0.12425 26 8 H 1S -0.17877 0.11329 0.24417 0.01027 0.07235 27 9 H 1S -0.17838 0.10809 -0.25044 -0.03104 0.00012 28 10 H 1S -0.25657 0.03837 0.20744 -0.01922 0.09052 29 11 O 1S 0.01704 -0.02841 0.01987 -0.12508 0.22128 30 1PX -0.02627 -0.04991 -0.03861 0.42066 0.07957 31 1PY 0.04990 -0.03385 -0.02351 -0.08980 0.47024 32 1PZ 0.11509 0.14720 -0.01702 -0.27902 0.06456 33 12 S 1S -0.00362 -0.03351 -0.02012 -0.07739 -0.01228 34 1PX -0.01562 -0.05017 -0.02919 0.20614 0.31397 35 1PY -0.03575 0.00329 -0.01835 0.30805 -0.12388 36 1PZ 0.10652 0.12518 0.02461 -0.27355 0.02492 37 1D 0 0.01297 0.00984 0.00221 -0.01956 0.00902 38 1D+1 -0.00110 -0.00387 0.00299 -0.01029 0.02041 39 1D-1 0.00620 0.01344 -0.00595 -0.00225 -0.00238 40 1D+2 0.00129 0.00339 -0.00630 -0.03316 0.04814 41 1D-2 0.00734 -0.00049 -0.00743 0.03784 0.02842 42 13 O 1S -0.03603 0.03205 0.02086 0.06365 -0.31546 43 1PX -0.04662 0.01052 0.00248 0.27853 -0.38452 44 1PY -0.00605 -0.00703 -0.03697 0.20118 0.17799 45 1PZ 0.05933 0.09076 0.04093 -0.17357 -0.19011 46 14 C 1S 0.07089 -0.06153 0.02578 0.06328 -0.01154 47 1PX 0.25878 0.06936 0.28166 -0.06729 0.09035 48 1PY -0.00764 0.30593 -0.17535 0.00296 -0.04039 49 1PZ 0.12400 0.06833 0.11830 0.26259 0.15585 50 15 H 1S 0.18725 0.13680 0.10474 0.11343 0.08607 51 16 H 1S 0.07758 -0.20235 0.17715 0.01971 0.04163 52 17 C 1S 0.05902 -0.05716 -0.02329 0.05253 -0.03553 53 1PX 0.23431 0.18036 -0.20859 -0.08212 0.13008 54 1PY 0.11900 -0.26779 -0.27718 0.01643 0.03440 55 1PZ 0.09847 0.13155 -0.08000 0.24781 0.06097 56 18 H 1S 0.06891 -0.22919 -0.17240 -0.00517 -0.01017 57 19 H 1S 0.18783 0.15701 -0.12322 0.08736 0.08496 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 1 1 C 1S -0.02332 0.02695 0.03762 -0.05881 0.00800 2 1PX -0.20302 0.22858 0.12245 0.10160 -0.11268 3 1PY 0.01521 0.07472 0.17687 -0.02858 0.30330 4 1PZ -0.07571 0.13369 0.05223 0.03696 0.10511 5 2 C 1S 0.02206 0.06662 0.00120 0.05271 0.06196 6 1PX 0.19078 -0.11509 -0.05725 -0.08158 0.08321 7 1PY -0.00750 0.43539 -0.00570 -0.11330 -0.10039 8 1PZ 0.12510 -0.02570 -0.03857 -0.04610 0.20997 9 3 C 1S 0.02186 0.05036 -0.03270 0.02937 -0.03621 10 1PX -0.19942 -0.19951 0.21613 0.09591 -0.00935 11 1PY -0.03164 -0.01132 -0.16552 0.11224 -0.15908 12 1PZ -0.06484 -0.05145 0.09515 0.05434 0.16805 13 4 C 1S 0.02508 -0.03890 -0.03186 -0.00671 -0.05852 14 1PX -0.20675 0.13895 0.14168 -0.08176 -0.13449 15 1PY -0.06148 0.03757 0.26098 -0.05182 0.17104 16 1PZ -0.04441 0.09124 0.04446 -0.11529 0.11263 17 5 C 1S 0.02204 -0.06570 -0.00337 -0.07175 0.04170 18 1PX 0.15990 -0.05984 -0.04447 0.07653 0.06103 19 1PY 0.09061 0.44767 -0.00637 -0.10640 0.13163 20 1PZ 0.11880 -0.02121 -0.03984 -0.00672 0.19119 21 6 C 1S -0.02296 -0.03170 0.03747 0.05230 0.02150 22 1PX -0.17127 -0.28861 0.16323 -0.09461 -0.01676 23 1PY -0.10722 -0.03478 -0.10619 0.05680 -0.30628 24 1PZ -0.05839 -0.13631 0.06918 -0.07940 0.14950 25 7 H 1S 0.10240 -0.16873 -0.14375 -0.08173 -0.11744 26 8 H 1S 0.05583 -0.28768 -0.01038 0.08337 0.13063 27 9 H 1S 0.04865 0.29750 -0.00161 -0.11610 0.09891 28 10 H 1S 0.09384 0.19811 -0.12677 0.12682 -0.08604 29 11 O 1S -0.16466 0.02508 0.01458 -0.00389 0.05784 30 1PX 0.19813 0.01105 0.20884 0.02430 -0.17647 31 1PY -0.20206 0.03683 0.17317 0.03470 -0.02626 32 1PZ 0.33167 -0.03081 0.28043 -0.05406 -0.05897 33 12 S 1S -0.08458 -0.01278 -0.09971 -0.00939 0.04066 34 1PX -0.06189 0.02723 0.21434 0.00933 -0.10212 35 1PY 0.22073 -0.00728 0.14126 0.03340 -0.15839 36 1PZ 0.34461 0.01227 0.26333 0.04903 -0.03996 37 1D 0 0.02517 0.00339 0.01996 0.01326 -0.00743 38 1D+1 0.00736 0.00589 0.02285 0.00838 -0.00143 39 1D-1 0.03561 -0.00642 0.02984 -0.00827 -0.01530 40 1D+2 -0.04124 0.00032 0.02527 0.00630 -0.00605 41 1D-2 0.03916 0.00125 0.06341 0.01591 -0.05733 42 13 O 1S 0.08908 -0.02421 -0.14032 -0.00529 0.01100 43 1PX 0.13381 -0.03732 -0.13288 -0.00409 -0.10336 44 1PY 0.13576 0.01138 0.36552 0.06515 -0.26208 45 1PZ 0.40533 0.00900 0.15463 0.07327 -0.04531 46 14 C 1S -0.04931 0.01751 0.00553 0.03640 -0.03574 47 1PX 0.14355 0.15053 -0.23122 0.02177 -0.04187 48 1PY 0.00270 0.00556 0.08248 0.42862 0.35503 49 1PZ 0.06601 0.12164 -0.08417 0.12045 0.14595 50 15 H 1S 0.08125 0.12169 -0.09423 0.22141 0.17231 51 16 H 1S -0.00231 0.02403 -0.09947 -0.26704 -0.26894 52 17 C 1S -0.02899 -0.02076 -0.01278 -0.02966 -0.03302 53 1PX 0.12111 -0.11882 -0.16005 -0.17492 0.02605 54 1PY 0.07105 -0.04013 -0.19327 0.42931 -0.11915 55 1PZ 0.10508 -0.05697 -0.09978 -0.26521 0.13858 56 18 H 1S 0.00418 -0.01016 -0.11658 0.35522 -0.13449 57 19 H 1S 0.11017 -0.09506 -0.11405 -0.27054 0.09136 21 22 23 24 25 O O O O O Eigenvalues -- -0.48165 -0.45781 -0.44368 -0.43622 -0.42761 1 1 C 1S 0.00769 0.02965 0.00486 0.01692 -0.00620 2 1PX -0.10785 -0.27348 0.08994 -0.02544 0.01670 3 1PY -0.15888 -0.04005 0.02187 0.30215 -0.04334 4 1PZ 0.29502 -0.12303 -0.25722 0.06165 0.02583 5 2 C 1S -0.04253 0.00913 0.00406 -0.02363 0.00197 6 1PX -0.21460 0.27121 0.14790 -0.06139 -0.02137 7 1PY 0.06235 0.09367 -0.01137 -0.31832 0.04182 8 1PZ 0.22213 0.18795 -0.20587 0.01896 -0.00892 9 3 C 1S 0.03787 0.05386 0.01222 0.00549 -0.01499 10 1PX -0.07122 -0.27061 0.02496 0.03320 0.02917 11 1PY 0.00978 -0.07304 0.01607 0.36166 -0.06472 12 1PZ 0.21223 -0.05701 -0.09287 0.02029 -0.01198 13 4 C 1S 0.01852 -0.06403 0.00564 0.01659 -0.00820 14 1PX -0.05926 0.29422 0.00140 0.14404 -0.08587 15 1PY 0.00137 0.02058 0.00608 -0.33080 0.04503 16 1PZ 0.28381 0.05593 0.14448 0.07580 -0.03824 17 5 C 1S -0.03159 -0.00256 -0.00447 -0.01520 0.01767 18 1PX -0.24002 -0.26192 -0.01343 -0.13267 0.06609 19 1PY -0.11456 -0.01798 0.01552 0.26988 -0.04039 20 1PZ 0.21781 -0.21419 -0.10052 -0.01803 0.06279 21 6 C 1S -0.00072 -0.02942 0.00120 0.01654 -0.00455 22 1PX -0.11177 0.29576 0.13527 0.05918 -0.06690 23 1PY 0.17365 0.04826 -0.01368 -0.28569 0.03151 24 1PZ 0.30575 0.09934 -0.15148 0.10406 -0.00089 25 7 H 1S 0.06457 0.23268 0.01422 -0.16631 0.00334 26 8 H 1S -0.08617 -0.00695 0.01873 0.24479 -0.03930 27 9 H 1S -0.08705 0.04105 0.02035 0.25065 -0.04250 28 10 H 1S 0.00460 -0.25185 -0.04457 -0.13511 0.05474 29 11 O 1S 0.03708 -0.01444 0.05361 -0.00930 0.00347 30 1PX -0.02644 -0.11546 0.39741 -0.04706 -0.44633 31 1PY -0.04234 -0.04147 0.16359 0.00989 0.00279 32 1PZ 0.03250 -0.07095 -0.37996 -0.08737 -0.51523 33 12 S 1S 0.00296 -0.01125 -0.01795 0.00772 0.00308 34 1PX -0.09537 0.01158 -0.00031 -0.00710 -0.04668 35 1PY -0.09183 0.04027 -0.07107 0.02439 0.05026 36 1PZ 0.17114 -0.00185 0.05487 0.00540 -0.01194 37 1D 0 0.00794 0.00360 0.03125 0.01096 0.03940 38 1D+1 0.03646 0.01698 0.06055 0.02043 0.10760 39 1D-1 -0.02117 -0.00884 -0.08743 -0.01399 -0.08243 40 1D+2 -0.03759 0.02599 -0.10871 0.01877 0.12381 41 1D-2 -0.03402 -0.00732 0.01670 0.01916 0.02591 42 13 O 1S -0.00414 -0.00582 -0.00711 0.00193 -0.00334 43 1PX -0.19616 -0.00457 -0.23701 0.00849 -0.07394 44 1PY -0.19312 0.11355 -0.32136 0.12422 0.52284 45 1PZ 0.29189 0.03269 0.41193 0.09762 0.36473 46 14 C 1S -0.02395 -0.05174 -0.01367 -0.02078 0.00823 47 1PX -0.10970 0.19434 0.05717 0.05889 -0.03009 48 1PY -0.16202 0.06818 0.04881 -0.19294 0.01673 49 1PZ -0.03721 0.22962 -0.06895 -0.07027 -0.02709 50 15 H 1S -0.14483 0.18615 0.01165 -0.11210 -0.00511 51 16 H 1S 0.08265 -0.04249 -0.03077 0.15779 -0.01816 52 17 C 1S 0.01491 0.04255 0.02820 -0.02434 0.01000 53 1PX -0.19522 -0.17650 -0.12808 0.02837 0.08279 54 1PY 0.11361 -0.04570 0.02188 0.15770 -0.05376 55 1PZ 0.01106 -0.19479 0.22479 -0.05629 0.10282 56 18 H 1S 0.10329 0.04800 -0.00534 0.13768 -0.06905 57 19 H 1S -0.13100 -0.17143 0.03874 -0.06609 0.10739 26 27 28 29 30 O O O O V Eigenvalues -- -0.40141 -0.38039 -0.34387 -0.31284 -0.03882 1 1 C 1S 0.00472 -0.00096 0.00125 0.00351 -0.00090 2 1PX 0.09097 -0.18642 0.05144 0.10492 -0.16606 3 1PY 0.00967 -0.00534 -0.00099 0.00055 -0.00025 4 1PZ -0.08265 0.38883 -0.10037 -0.18550 0.32852 5 2 C 1S -0.02632 -0.00080 -0.00238 -0.01018 -0.00686 6 1PX -0.12436 -0.21397 -0.03652 0.12674 0.11755 7 1PY -0.03927 0.00088 0.00085 -0.00386 -0.00752 8 1PZ 0.08907 0.40937 0.07074 -0.29411 -0.25706 9 3 C 1S 0.01904 -0.01212 0.00282 0.00183 0.00881 10 1PX -0.11297 0.02281 -0.11893 -0.03545 0.14356 11 1PY 0.01323 -0.02467 -0.00616 -0.02303 0.03556 12 1PZ 0.40004 -0.02485 0.23587 0.13846 -0.30680 13 4 C 1S 0.01113 -0.00681 0.01091 0.00228 0.00392 14 1PX -0.02532 0.17644 -0.12864 0.10679 0.02706 15 1PY -0.04150 0.01007 0.01661 -0.01941 -0.02026 16 1PZ -0.01044 -0.39717 0.28103 -0.22579 -0.05687 17 5 C 1S 0.00514 0.01403 -0.00592 0.00964 -0.01173 18 1PX 0.19798 0.17165 0.04401 -0.11279 0.13346 19 1PY 0.00629 -0.00501 -0.00204 0.00151 0.00335 20 1PZ -0.31462 -0.25947 -0.10958 0.25773 -0.29818 21 6 C 1S 0.00231 -0.00222 0.00225 -0.00211 0.00084 22 1PX 0.17079 0.00442 0.12927 -0.14578 -0.07862 23 1PY -0.01217 -0.00174 0.00528 -0.00449 -0.00065 24 1PZ -0.38766 -0.04539 -0.24148 0.27036 0.15779 25 7 H 1S -0.03490 -0.00373 0.00097 -0.00703 -0.00169 26 8 H 1S 0.00526 -0.00495 -0.00194 -0.00607 0.00531 27 9 H 1S 0.00538 -0.00470 -0.00277 0.00242 0.00490 28 10 H 1S 0.01906 0.01376 -0.00313 0.00550 -0.00275 29 11 O 1S -0.02035 -0.03965 0.03156 -0.05815 0.05846 30 1PX -0.15547 0.26527 -0.08115 0.04403 -0.08515 31 1PY -0.25779 0.18534 0.35934 0.11417 -0.01044 32 1PZ 0.04789 -0.16898 0.18346 0.03094 0.22178 33 12 S 1S -0.11962 0.12787 0.41753 0.20182 0.04552 34 1PX 0.04676 -0.00494 -0.20050 0.00779 0.01607 35 1PY 0.05961 -0.00539 -0.21280 0.01228 -0.09684 36 1PZ 0.04137 -0.09594 -0.09173 -0.18778 -0.21238 37 1D 0 -0.05162 0.05515 0.13291 0.06884 0.02306 38 1D+1 0.04965 0.00684 -0.05787 0.02147 0.01748 39 1D-1 -0.01081 -0.02674 0.06749 0.01062 0.05560 40 1D+2 -0.00720 -0.06187 0.02529 -0.04245 0.00992 41 1D-2 -0.13334 0.08911 0.22559 0.06902 0.00364 42 13 O 1S -0.01977 0.01284 0.01948 0.00117 0.00009 43 1PX -0.25638 0.06503 0.39793 0.04470 -0.02343 44 1PY -0.10152 -0.12020 0.11010 -0.10971 0.04285 45 1PZ 0.05983 0.20129 0.13838 0.25340 0.12610 46 14 C 1S -0.04125 0.00246 -0.02513 -0.05609 -0.03589 47 1PX -0.27824 0.00616 -0.01741 -0.24854 -0.17349 48 1PY -0.16781 0.01401 -0.01425 -0.11406 -0.06728 49 1PZ 0.36022 -0.03876 -0.00496 0.41450 0.31060 50 15 H 1S -0.04658 -0.00325 -0.03992 0.01596 0.04669 51 16 H 1S 0.06075 -0.00921 -0.00497 0.01850 0.00755 52 17 C 1S -0.00427 0.02735 -0.02841 0.01964 -0.03277 53 1PX 0.04164 0.17328 -0.09121 0.22337 -0.28205 54 1PY 0.02157 -0.10237 0.02783 -0.09547 0.10661 55 1PZ -0.01104 -0.15676 0.07530 -0.31412 0.40017 56 18 H 1S 0.01435 -0.05071 0.00156 -0.01566 -0.00239 57 19 H 1S 0.01040 0.06909 -0.04555 0.01155 -0.01238 31 32 33 34 35 V V V V V Eigenvalues -- -0.01312 0.02282 0.03064 0.04073 0.08866 1 1 C 1S -0.00020 0.00039 0.00017 0.00001 0.00102 2 1PX 0.01079 -0.15001 -0.02321 0.18118 -0.14604 3 1PY -0.00059 -0.00189 -0.00159 0.00043 -0.00208 4 1PZ -0.02040 0.30217 0.05131 -0.36056 0.29645 5 2 C 1S -0.00768 0.00602 0.01374 -0.00431 0.00006 6 1PX 0.05793 0.14733 0.14438 -0.11473 0.14684 7 1PY -0.00700 0.00723 0.01512 -0.00584 0.00103 8 1PZ -0.13776 -0.27807 -0.24807 0.21831 -0.28898 9 3 C 1S 0.00429 -0.00745 0.00390 0.03138 0.03887 10 1PX -0.11712 0.01686 -0.17353 -0.06107 -0.14918 11 1PY -0.00098 -0.01474 -0.01774 0.01296 0.00711 12 1PZ 0.21354 -0.00593 0.40295 0.14112 0.35354 13 4 C 1S -0.00716 0.01281 -0.00243 -0.02678 -0.03665 14 1PX 0.10930 -0.13853 -0.05618 0.10717 0.15053 15 1PY -0.00809 0.00476 0.02269 -0.00517 -0.00249 16 1PZ -0.22035 0.29356 0.13371 -0.25191 -0.34159 17 5 C 1S -0.00099 0.00462 0.01003 -0.00160 0.00416 18 1PX 0.08947 0.09130 0.21573 0.06383 -0.15460 19 1PY -0.00016 -0.00221 -0.00482 -0.00076 0.00004 20 1PZ -0.17808 -0.15989 -0.38259 -0.13007 0.30790 21 6 C 1S 0.00034 0.00006 0.00060 0.00019 -0.00116 22 1PX -0.12302 0.01050 -0.16224 -0.14997 0.15113 23 1PY -0.00210 0.00082 0.00088 -0.00239 -0.00098 24 1PZ 0.24186 -0.01954 0.32246 0.29431 -0.30050 25 7 H 1S -0.00222 0.00186 0.00443 -0.00181 0.00028 26 8 H 1S 0.00046 -0.00495 -0.00496 0.00418 0.00122 27 9 H 1S 0.00101 0.00028 -0.00376 -0.00061 -0.00474 28 10 H 1S -0.00027 0.00225 0.00389 -0.00066 0.00104 29 11 O 1S 0.01519 -0.10475 0.02625 -0.01476 0.07774 30 1PX 0.10328 -0.24187 0.11827 -0.26219 -0.04728 31 1PY 0.07331 0.13667 -0.10467 0.04228 -0.13902 32 1PZ -0.26751 -0.14307 0.08243 0.07060 0.00817 33 12 S 1S 0.03733 0.13275 -0.11169 0.08316 -0.00631 34 1PX -0.26092 0.30460 -0.06373 0.37496 0.26843 35 1PY -0.16079 0.40339 -0.10831 0.24431 -0.17875 36 1PZ 0.60916 0.26490 -0.28761 -0.03753 -0.01164 37 1D 0 -0.04808 0.09849 -0.04144 0.10543 0.01185 38 1D+1 -0.03576 -0.08010 0.04182 -0.07361 -0.06405 39 1D-1 -0.01841 -0.03597 -0.00561 0.01087 0.02781 40 1D+2 0.00999 0.00283 -0.01060 -0.01120 -0.11273 41 1D-2 0.03544 0.06335 -0.04916 0.04725 0.00772 42 13 O 1S -0.00707 -0.07927 0.04490 -0.07743 -0.07741 43 1PX 0.16002 0.13093 -0.11691 0.08121 0.12031 44 1PY 0.06129 -0.30097 0.12170 -0.20911 0.00149 45 1PZ -0.30026 -0.03913 0.07799 0.09988 0.08429 46 14 C 1S -0.05245 -0.00045 0.05350 0.03136 0.02047 47 1PX -0.09112 0.00160 0.20606 0.10187 0.12234 48 1PY -0.05309 -0.00745 0.08926 0.04014 0.04771 49 1PZ 0.11995 -0.02697 -0.30900 -0.16335 -0.16519 50 15 H 1S -0.05479 -0.00593 -0.02605 -0.00941 -0.03339 51 16 H 1S -0.00692 0.00674 -0.00337 0.01270 0.00261 52 17 C 1S 0.00109 -0.00182 0.00827 -0.01672 0.01083 53 1PX -0.09753 0.13754 0.11771 -0.21410 -0.12480 54 1PY 0.02979 -0.04480 -0.03746 0.06889 0.03301 55 1PZ 0.14874 -0.18830 -0.15931 0.29121 0.15303 56 18 H 1S -0.00948 0.00859 0.00751 -0.02119 -0.02145 57 19 H 1S 0.02641 -0.01575 -0.00222 0.00199 0.01954 36 37 38 39 40 V V V V V Eigenvalues -- 0.10092 0.13864 0.14011 0.15606 0.16549 1 1 C 1S -0.00070 0.08264 0.01535 -0.17467 0.15483 2 1PX -0.05001 -0.07376 0.13682 0.05340 -0.18536 3 1PY 0.00415 0.28743 0.02804 -0.35425 0.33239 4 1PZ 0.09365 -0.04116 0.06213 0.02308 -0.08906 5 2 C 1S 0.00367 0.07667 0.16530 -0.10142 -0.14435 6 1PX 0.05529 0.04080 0.32316 -0.08953 -0.30064 7 1PY 0.00744 0.20313 0.23408 -0.13351 -0.11262 8 1PZ -0.10318 0.02881 0.18017 -0.04274 -0.15681 9 3 C 1S 0.00925 0.07798 -0.17455 0.41204 0.24060 10 1PX -0.08861 -0.00223 0.35915 -0.13169 -0.15347 11 1PY 0.02649 0.49386 0.17884 0.25568 -0.19543 12 1PZ 0.16522 -0.00154 0.16004 -0.09031 -0.08581 13 4 C 1S -0.02539 -0.04190 -0.08061 -0.34409 -0.18132 14 1PX 0.06720 -0.18989 0.37543 0.10411 0.24880 15 1PY 0.01567 0.45524 -0.01755 0.36474 -0.04215 16 1PZ -0.18104 -0.08618 0.16451 0.07960 0.12959 17 5 C 1S -0.00383 -0.09969 0.14707 0.11643 0.14996 18 1PX -0.06501 -0.13263 0.33907 0.16007 0.32435 19 1PY 0.00414 0.18520 -0.03931 -0.06384 0.08783 20 1PZ 0.10865 -0.07787 0.18681 0.07699 0.16824 21 6 C 1S -0.00151 -0.07140 -0.00476 0.18585 -0.12491 22 1PX 0.04751 -0.03792 0.10431 0.10795 0.03809 23 1PY 0.00365 0.29913 0.07022 -0.33082 0.40285 24 1PZ -0.09678 -0.01118 0.04867 0.05686 0.01903 25 7 H 1S 0.00264 0.08206 0.17109 -0.06275 -0.08013 26 8 H 1S 0.00652 0.19647 0.00629 -0.03328 0.11716 27 9 H 1S -0.00584 -0.19546 -0.00579 0.00868 -0.16224 28 10 H 1S -0.00248 -0.08971 0.14993 0.07672 0.05599 29 11 O 1S -0.14983 0.00298 -0.00036 -0.00105 -0.00139 30 1PX -0.01762 -0.00107 0.00014 0.00416 0.00195 31 1PY 0.31750 -0.01135 0.00484 -0.00169 0.00285 32 1PZ 0.10775 -0.00695 -0.00005 -0.00373 0.00133 33 12 S 1S 0.00342 0.00130 0.00213 0.00133 0.00012 34 1PX -0.43941 0.01564 -0.00179 -0.00248 -0.00638 35 1PY 0.50924 -0.01621 0.00054 -0.00465 0.00399 36 1PZ -0.12955 0.00695 0.00720 0.00347 -0.00123 37 1D 0 0.04292 -0.00458 0.00036 -0.00320 0.00104 38 1D+1 0.10773 -0.00471 -0.00079 0.00158 0.00317 39 1D-1 -0.05577 0.00241 0.00067 -0.00018 -0.00124 40 1D+2 0.28117 -0.00975 0.00250 -0.00360 0.00150 41 1D-2 0.00628 -0.00322 0.00143 -0.00235 0.00065 42 13 O 1S 0.15824 -0.00579 -0.00027 -0.00068 0.00162 43 1PX -0.28685 0.01015 0.00170 0.00322 -0.00178 44 1PY -0.06271 0.00153 -0.00043 0.00239 0.00029 45 1PZ -0.11597 0.00493 -0.00154 -0.00110 -0.00272 46 14 C 1S 0.01724 0.02593 -0.06192 -0.09168 -0.06278 47 1PX 0.05563 -0.07655 0.13129 0.07258 0.05679 48 1PY 0.02175 0.08273 0.00104 0.00724 -0.06388 49 1PZ -0.07188 0.01788 0.09884 0.04930 -0.00878 50 15 H 1S -0.02228 -0.07788 -0.13359 -0.00515 0.09197 51 16 H 1S 0.02315 0.13699 0.04180 0.10559 -0.04335 52 17 C 1S -0.01268 -0.05249 -0.09636 0.03608 0.03012 53 1PX -0.12177 0.05043 0.14992 0.03466 0.04719 54 1PY 0.03926 0.13333 0.08745 0.07195 -0.01668 55 1PZ 0.14490 -0.05300 0.11260 -0.02829 0.04758 56 18 H 1S -0.02665 -0.14079 0.06387 -0.13385 0.02252 57 19 H 1S -0.00020 0.10194 -0.12545 -0.02207 -0.11597 41 42 43 44 45 V V V V V Eigenvalues -- 0.17958 0.18550 0.18986 0.20314 0.20568 1 1 C 1S 0.23082 0.23806 -0.02634 0.42721 0.06659 2 1PX 0.23748 0.07447 0.32301 0.10361 -0.08311 3 1PY -0.05799 0.03046 0.10136 -0.14519 0.00541 4 1PZ 0.11941 0.03247 0.16252 0.05408 -0.04143 5 2 C 1S -0.21025 -0.10101 -0.25434 -0.21375 -0.00388 6 1PX 0.16765 0.13578 0.11614 0.29625 0.00998 7 1PY -0.24492 0.00500 -0.04278 -0.14102 0.14669 8 1PZ 0.08387 0.08004 0.05399 0.14038 0.00472 9 3 C 1S 0.25447 0.23536 -0.06411 -0.16261 -0.06847 10 1PX 0.17404 0.30991 -0.16938 -0.26802 0.03767 11 1PY -0.19459 0.02592 0.06486 0.08951 0.05172 12 1PZ 0.06436 0.10121 -0.07194 -0.10051 0.03424 13 4 C 1S 0.29876 -0.29065 -0.21838 0.05370 -0.04985 14 1PX 0.00067 -0.27633 -0.17543 0.09308 0.16948 15 1PY 0.15223 -0.15091 -0.14848 0.07430 -0.02391 16 1PZ -0.01999 -0.08164 -0.05685 0.02219 0.10301 17 5 C 1S -0.21172 0.19584 -0.24011 0.18109 0.14865 18 1PX -0.04254 -0.12138 0.16007 -0.11385 -0.00441 19 1PY 0.22999 -0.09394 0.08375 -0.00547 -0.25938 20 1PZ -0.02002 -0.07719 0.07590 -0.05358 -0.00221 21 6 C 1S 0.13037 -0.24360 0.00389 -0.24034 -0.23821 22 1PX 0.13585 -0.16725 0.29615 -0.00261 -0.04979 23 1PY 0.14391 -0.03205 0.10251 -0.04348 -0.07832 24 1PZ 0.06917 -0.07819 0.15310 -0.00313 -0.02550 25 7 H 1S -0.01811 -0.11568 0.35040 -0.31990 -0.11231 26 8 H 1S -0.12272 0.06090 0.13441 -0.03566 0.13593 27 9 H 1S -0.07104 -0.09833 0.14120 -0.15461 0.11544 28 10 H 1S 0.00903 0.03680 0.30073 0.20531 0.15253 29 11 O 1S -0.00194 -0.00067 0.00046 0.00112 -0.00059 30 1PX -0.00909 0.01033 0.00552 0.00008 -0.00513 31 1PY 0.00228 0.00407 -0.00089 -0.00235 0.00040 32 1PZ 0.00458 -0.00390 -0.00317 -0.00095 0.00101 33 12 S 1S 0.00258 0.00054 -0.00254 -0.00129 -0.00104 34 1PX -0.01106 -0.01171 0.00241 0.00700 -0.00190 35 1PY 0.00428 -0.00235 -0.00248 -0.00009 -0.00169 36 1PZ 0.00067 0.00613 -0.00186 -0.00093 -0.00312 37 1D 0 0.00353 -0.00169 -0.00182 -0.00160 0.00075 38 1D+1 0.00753 0.00579 -0.00081 -0.00512 0.00555 39 1D-1 -0.00035 -0.00371 0.00188 0.00169 0.00814 40 1D+2 0.00370 -0.00327 -0.00206 0.00010 0.00223 41 1D-2 -0.00477 0.00139 0.00308 0.00099 -0.00117 42 13 O 1S 0.00144 0.00178 -0.00005 -0.00106 -0.00018 43 1PX 0.00164 0.00062 -0.00153 -0.00075 0.00099 44 1PY 0.00060 0.00376 0.00010 -0.00129 -0.00072 45 1PZ -0.00510 -0.00541 0.00059 0.00281 -0.00202 46 14 C 1S -0.18586 -0.16206 0.04650 0.09837 -0.08900 47 1PX 0.25080 0.31479 -0.16760 -0.25179 -0.11653 48 1PY -0.19746 -0.05861 0.03557 0.12157 -0.19937 49 1PZ 0.05114 0.16011 -0.08558 -0.10763 -0.14384 50 15 H 1S 0.09267 -0.12606 0.08947 0.07516 0.29400 51 16 H 1S -0.12973 0.00356 0.02879 0.09222 -0.11190 52 17 C 1S -0.20785 0.27140 0.13996 0.01956 -0.16860 53 1PX 0.06355 -0.20794 -0.21399 0.16767 -0.27470 54 1PY 0.22621 -0.24743 -0.16959 0.02678 0.25475 55 1PZ -0.02694 -0.08383 -0.10863 0.11672 -0.25944 56 18 H 1S -0.06503 -0.01872 -0.01434 0.02329 -0.20666 57 19 H 1S 0.18401 -0.03747 0.08116 -0.20171 0.47955 46 47 48 49 50 V V V V V Eigenvalues -- 0.20984 0.21087 0.21236 0.21969 0.22123 1 1 C 1S 0.03749 0.05356 -0.18747 -0.18329 -0.07093 2 1PX 0.01423 -0.01807 0.20952 0.14607 -0.14679 3 1PY 0.06226 -0.06174 0.09934 0.22094 -0.26049 4 1PZ 0.00805 -0.00786 0.10674 0.07392 -0.07457 5 2 C 1S -0.19036 -0.16214 -0.10212 -0.05771 -0.13884 6 1PX -0.07664 -0.03482 -0.02553 -0.13050 -0.10559 7 1PY 0.12733 0.16293 0.09198 -0.11519 0.37738 8 1PZ -0.03897 -0.01975 -0.01772 -0.06501 -0.05095 9 3 C 1S 0.08209 0.10789 0.04199 0.06760 -0.07100 10 1PX 0.01379 0.02027 0.01117 -0.06377 0.06161 11 1PY -0.11338 0.01798 0.05115 -0.19880 -0.11791 12 1PZ -0.00466 0.01698 0.03398 -0.05487 0.02193 13 4 C 1S 0.16087 0.01152 0.03129 0.14926 0.10705 14 1PX 0.00531 -0.00130 0.01437 0.11347 -0.03895 15 1PY 0.11775 0.19657 0.08328 0.04745 -0.11552 16 1PZ -0.01015 -0.02764 -0.01592 0.05206 -0.01814 17 5 C 1S -0.22606 -0.10989 0.21122 0.24086 0.02712 18 1PX -0.06650 -0.03003 -0.15329 -0.20994 -0.04704 19 1PY -0.36922 -0.16745 0.03677 -0.02119 0.34312 20 1PZ -0.03245 -0.00773 -0.07533 -0.10641 -0.02613 21 6 C 1S -0.16373 -0.03173 -0.05041 -0.30300 0.07034 22 1PX -0.00256 -0.00379 -0.15514 -0.00286 0.27475 23 1PY 0.02058 -0.00312 -0.17947 -0.21037 -0.14406 24 1PZ -0.00164 -0.00468 -0.08007 -0.00218 0.13940 25 7 H 1S 0.01319 -0.08818 0.33327 0.33226 -0.19660 26 8 H 1S 0.27713 0.27151 0.16408 -0.03304 0.43555 27 9 H 1S 0.47491 0.19443 -0.20555 -0.19024 -0.29988 28 10 H 1S 0.10805 0.01908 -0.07531 0.25406 0.23883 29 11 O 1S 0.00111 -0.00293 -0.00076 0.00016 0.00059 30 1PX -0.00037 -0.00219 -0.00012 -0.00441 -0.00163 31 1PY -0.00193 0.00274 0.00187 -0.00120 -0.00089 32 1PZ 0.00215 -0.00153 0.00054 0.00195 0.00225 33 12 S 1S 0.00206 -0.00103 0.00141 -0.00001 0.00064 34 1PX -0.00072 -0.00082 -0.00554 0.00312 0.00134 35 1PY 0.00202 0.00048 0.00330 -0.00052 0.00201 36 1PZ 0.00315 -0.00187 0.00284 -0.00280 -0.00076 37 1D 0 -0.00274 0.00610 -0.00305 0.00561 0.00052 38 1D+1 -0.00044 0.00086 0.00982 -0.00727 -0.00201 39 1D-1 -0.00663 0.00380 -0.00089 0.00008 -0.00424 40 1D+2 -0.00358 0.00544 -0.00174 0.00373 -0.00005 41 1D-2 -0.00345 0.00138 0.00284 -0.00504 0.00040 42 13 O 1S -0.00004 0.00013 0.00054 -0.00037 0.00031 43 1PX 0.00107 -0.00002 0.00073 0.00008 -0.00111 44 1PY 0.00079 -0.00072 -0.00133 0.00070 -0.00064 45 1PZ 0.00054 -0.00157 -0.00462 0.00313 0.00155 46 14 C 1S 0.04373 -0.12436 -0.03358 -0.00798 0.09879 47 1PX 0.12149 0.01941 -0.06679 0.09218 0.08043 48 1PY 0.03304 -0.00678 -0.36842 0.27141 -0.01085 49 1PZ 0.08607 -0.01677 -0.15577 0.12476 0.06377 50 15 H 1S -0.13433 0.07472 0.37131 -0.26085 -0.13501 51 16 H 1S -0.03747 0.07668 -0.32736 0.24088 -0.11192 52 17 C 1S 0.17906 -0.39857 0.07421 -0.19102 0.03946 53 1PX 0.22328 0.05613 0.17519 0.00101 -0.01009 54 1PY 0.22646 -0.36576 -0.02682 0.08263 0.03934 55 1PZ 0.09946 0.11179 0.13755 -0.02722 -0.01149 56 18 H 1S -0.27954 0.61509 0.03699 0.06127 -0.05320 57 19 H 1S -0.27319 0.10065 -0.26740 0.16625 0.00425 51 52 53 54 55 V V V V V Eigenvalues -- 0.22268 0.23446 0.27921 0.28862 0.29451 1 1 C 1S -0.06601 0.06533 -0.00019 0.00035 -0.00022 2 1PX -0.23157 0.08299 -0.00006 0.00026 -0.00040 3 1PY 0.09712 0.01099 0.00031 -0.00036 -0.00001 4 1PZ -0.11673 0.04227 0.00020 0.00002 -0.00022 5 2 C 1S 0.33376 -0.08280 -0.00020 -0.00010 0.00103 6 1PX -0.06572 0.05636 -0.00080 0.00074 -0.00036 7 1PY -0.13549 -0.07492 -0.00075 0.00016 0.00070 8 1PZ -0.03149 0.02729 0.00008 0.00107 0.00105 9 3 C 1S 0.05842 -0.00864 0.00185 -0.00228 0.00055 10 1PX 0.08174 -0.18761 0.00114 -0.00322 0.00632 11 1PY 0.14039 0.10388 -0.00014 0.00303 0.00239 12 1PZ 0.04726 -0.10254 -0.00287 -0.00157 -0.00603 13 4 C 1S 0.00874 -0.08020 0.00222 -0.00204 -0.00025 14 1PX -0.12103 0.07235 -0.00175 -0.00092 -0.00183 15 1PY 0.11798 0.06422 0.00301 -0.00012 0.00067 16 1PZ -0.07134 0.04250 0.00465 0.00199 0.00196 17 5 C 1S -0.10987 0.05278 -0.00039 0.00039 -0.00040 18 1PX -0.10479 0.04255 -0.00055 0.00100 0.00022 19 1PY -0.00922 -0.06869 -0.00024 -0.00008 -0.00009 20 1PZ -0.05264 0.02219 -0.00129 0.00040 -0.00031 21 6 C 1S -0.27192 0.00652 -0.00042 0.00034 0.00010 22 1PX 0.31729 -0.09456 -0.00005 0.00001 0.00019 23 1PY -0.04136 0.02372 -0.00024 0.00020 0.00008 24 1PZ 0.16102 -0.04820 0.00025 -0.00047 0.00007 25 7 H 1S -0.06640 0.01776 0.00022 -0.00017 -0.00007 26 8 H 1S -0.31909 0.00632 -0.00024 0.00034 -0.00049 27 9 H 1S 0.05401 0.02042 0.00025 0.00008 0.00037 28 10 H 1S 0.48306 -0.08785 0.00028 -0.00030 0.00004 29 11 O 1S -0.00088 -0.00092 0.06121 -0.00509 0.05252 30 1PX -0.00046 -0.00546 -0.02395 0.02908 0.06414 31 1PY 0.00085 -0.00383 -0.21589 0.02950 -0.13564 32 1PZ 0.00090 0.00725 -0.05352 -0.04854 0.02843 33 12 S 1S 0.00193 0.00281 -0.11292 0.00562 -0.07602 34 1PX -0.00204 0.00961 -0.01147 -0.01431 -0.04414 35 1PY 0.00180 0.00689 -0.00954 -0.00534 -0.05973 36 1PZ 0.00113 -0.00814 0.00561 0.03864 -0.01702 37 1D 0 -0.00183 -0.00033 0.23686 0.64301 0.67876 38 1D+1 0.00425 -0.01195 0.20044 0.37906 -0.48690 39 1D-1 -0.00350 -0.01591 0.33990 0.44458 -0.48277 40 1D+2 -0.00154 0.00145 -0.03729 -0.12884 0.08256 41 1D-2 0.00130 0.00415 0.81389 -0.46275 0.04785 42 13 O 1S 0.00029 0.00079 0.06245 -0.00406 0.04775 43 1PX 0.00026 -0.00578 -0.19137 0.04700 -0.10273 44 1PY -0.00083 -0.00426 -0.05416 0.02713 0.06268 45 1PZ -0.00097 0.00923 -0.11653 -0.06754 -0.05695 46 14 C 1S 0.05757 0.54528 0.00342 0.01734 -0.02037 47 1PX 0.04606 0.11432 0.00341 0.00928 -0.02673 48 1PY -0.21514 -0.16249 0.00309 0.00268 -0.01688 49 1PZ -0.01188 0.14775 0.00341 -0.01917 0.02452 50 15 H 1S 0.05729 -0.41647 -0.00569 -0.01261 0.00624 51 16 H 1S -0.23128 -0.52601 -0.00038 -0.00586 0.00168 52 17 C 1S 0.00415 -0.12354 0.00463 0.00460 0.00629 53 1PX 0.07199 -0.06159 0.01474 0.00534 0.00793 54 1PY -0.09844 -0.03991 0.00268 -0.00345 0.00085 55 1PZ 0.06954 -0.04406 -0.01292 -0.00483 -0.01079 56 18 H 1S 0.09732 0.08815 -0.00019 -0.00038 -0.00107 57 19 H 1S -0.09789 0.16190 0.00249 -0.00301 -0.00073 56 57 V V Eigenvalues -- 0.29985 0.33106 1 1 C 1S -0.00024 0.00002 2 1PX -0.00013 0.00001 3 1PY 0.00028 0.00003 4 1PZ -0.00004 -0.00005 5 2 C 1S -0.00032 0.00008 6 1PX -0.00061 0.00010 7 1PY -0.00030 -0.00008 8 1PZ -0.00129 -0.00007 9 3 C 1S 0.00331 0.00056 10 1PX 0.00089 -0.00042 11 1PY -0.00166 0.00062 12 1PZ 0.00376 -0.00009 13 4 C 1S 0.00030 0.00057 14 1PX -0.00267 0.00000 15 1PY 0.00078 0.00019 16 1PZ 0.00143 0.00105 17 5 C 1S -0.00068 -0.00004 18 1PX -0.00039 0.00034 19 1PY 0.00011 -0.00012 20 1PZ -0.00017 0.00010 21 6 C 1S -0.00006 0.00005 22 1PX 0.00015 0.00010 23 1PY 0.00007 0.00010 24 1PZ 0.00026 -0.00009 25 7 H 1S 0.00013 0.00000 26 8 H 1S 0.00011 -0.00003 27 9 H 1S 0.00040 0.00031 28 10 H 1S 0.00015 0.00000 29 11 O 1S 0.01085 0.08302 30 1PX 0.06220 0.13170 31 1PY -0.00966 -0.15489 32 1PZ -0.12552 0.01935 33 12 S 1S -0.02178 0.01279 34 1PX -0.01510 0.15756 35 1PY -0.00404 -0.14633 36 1PZ -0.00788 0.03569 37 1D 0 -0.05300 0.05511 38 1D+1 -0.62873 0.35429 39 1D-1 0.63333 -0.13997 40 1D+2 0.38455 0.82869 41 1D-2 -0.09805 0.00144 42 13 O 1S 0.01617 -0.10330 43 1PX -0.09207 0.18485 44 1PY -0.01574 -0.14390 45 1PZ 0.11257 0.05094 46 14 C 1S -0.00291 0.00139 47 1PX 0.00341 0.00028 48 1PY -0.01379 0.00132 49 1PZ 0.00654 -0.00045 50 15 H 1S 0.00063 -0.00133 51 16 H 1S -0.00592 -0.00057 52 17 C 1S 0.01045 0.00993 53 1PX 0.01693 0.01438 54 1PY -0.00528 -0.00403 55 1PZ -0.01612 -0.01950 56 18 H 1S -0.00146 0.00099 57 19 H 1S -0.00115 0.00090 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10838 2 1PX -0.05070 0.99899 3 1PY -0.03948 0.03976 1.00228 4 1PZ -0.02647 0.03620 0.02007 0.94543 5 2 C 1S 0.31378 0.43531 -0.14379 0.21736 1.11340 6 1PX -0.42432 -0.26127 0.19429 -0.57334 0.02416 7 1PY 0.16753 0.19677 0.04927 0.09463 -0.06220 8 1PZ -0.21138 -0.57200 0.09289 0.59779 0.00724 9 3 C 1S -0.00141 -0.01417 -0.00458 -0.00983 0.27352 10 1PX 0.00012 0.01926 -0.00603 -0.01980 -0.31099 11 1PY 0.00147 0.02117 0.00802 0.00461 -0.30237 12 1PZ 0.00280 -0.01189 -0.00270 0.04192 -0.17761 13 4 C 1S -0.02494 -0.00198 -0.01672 -0.01083 -0.01164 14 1PX 0.01486 -0.03113 0.02137 0.04750 -0.00046 15 1PY 0.00874 0.00782 -0.00797 0.01088 0.01700 16 1PZ 0.00858 0.05160 0.01309 -0.10895 -0.00377 17 5 C 1S 0.00214 -0.00681 -0.00439 -0.00043 -0.02110 18 1PX -0.00123 0.01051 0.01576 -0.00691 -0.00478 19 1PY 0.01137 -0.00984 0.01811 -0.00653 0.01341 20 1PZ -0.00037 -0.01118 0.00796 0.02952 -0.00127 21 6 C 1S 0.26756 -0.08678 0.46769 -0.04182 0.00140 22 1PX 0.10458 0.11427 0.14803 -0.12911 -0.00897 23 1PY -0.46472 0.14741 -0.63391 0.06934 0.00441 24 1PZ 0.05164 -0.12794 0.07197 0.30408 -0.00268 25 7 H 1S 0.57050 -0.54107 -0.52120 -0.27336 -0.02009 26 8 H 1S -0.01507 -0.01200 -0.00209 -0.00472 0.56826 27 9 H 1S 0.04822 -0.01135 0.07230 -0.00685 0.00789 28 10 H 1S -0.01802 0.00067 -0.01972 0.00087 0.03949 29 11 O 1S -0.00009 0.00258 -0.00012 -0.00553 0.00119 30 1PX 0.00037 -0.01819 0.00036 0.03659 -0.00201 31 1PY 0.00026 0.00494 0.00005 -0.00949 0.00037 32 1PZ 0.00057 0.02759 -0.00033 -0.05302 -0.00026 33 12 S 1S 0.00022 0.01711 -0.00017 -0.03408 0.00229 34 1PX 0.00004 0.00157 0.00027 -0.00337 -0.00417 35 1PY 0.00011 -0.00445 0.00017 0.00995 -0.00259 36 1PZ -0.00124 -0.02136 0.00012 0.03767 0.00742 37 1D 0 -0.00011 0.00555 0.00007 -0.01160 0.00096 38 1D+1 0.00015 0.00250 -0.00011 -0.00443 -0.00131 39 1D-1 0.00011 0.00669 -0.00007 -0.01315 0.00014 40 1D+2 0.00008 0.00110 -0.00011 -0.00149 0.00031 41 1D-2 0.00009 0.00303 0.00011 -0.00630 0.00067 42 13 O 1S 0.00016 -0.00104 -0.00007 0.00288 -0.00035 43 1PX -0.00071 0.00035 0.00026 -0.00362 0.00348 44 1PY -0.00003 -0.00190 -0.00010 0.00386 0.00086 45 1PZ 0.00075 0.01868 -0.00020 -0.03486 -0.00402 46 14 C 1S 0.02298 0.01817 -0.00853 0.03590 -0.02083 47 1PX -0.02793 -0.07582 0.01302 0.06658 0.02582 48 1PY 0.00286 -0.01102 -0.00094 0.03843 0.01990 49 1PZ -0.00743 0.06900 0.00333 -0.15986 0.00927 50 15 H 1S -0.00611 -0.00173 0.00146 -0.01837 0.04981 51 16 H 1S 0.00471 0.00719 0.00016 -0.00020 -0.01888 52 17 C 1S 0.00402 -0.00215 0.00039 0.00805 0.02066 53 1PX -0.00489 -0.01448 -0.00186 0.02811 -0.02438 54 1PY -0.00632 0.00585 -0.00328 -0.01559 -0.02180 55 1PZ -0.00155 0.01731 -0.00087 -0.03703 0.00128 56 18 H 1S -0.00145 0.00085 0.00102 -0.00538 -0.00819 57 19 H 1S -0.00227 -0.00462 -0.00289 0.00943 0.00351 6 7 8 9 10 6 1PX 1.01336 7 1PY -0.01872 1.07768 8 1PZ -0.03327 -0.01061 1.05538 9 3 C 1S 0.31509 0.32554 0.17399 1.08877 10 1PX -0.19600 -0.32883 -0.27168 -0.01596 0.90550 11 1PY -0.32293 -0.22866 -0.17255 0.00352 -0.00243 12 1PZ -0.29122 -0.18938 0.19621 0.01261 0.04195 13 4 C 1S -0.01339 -0.02417 -0.00885 0.28288 -0.10792 14 1PX 0.00787 -0.01457 -0.00882 0.08591 0.12075 15 1PY 0.02286 0.03141 0.01560 -0.46571 0.15469 16 1PZ -0.01262 -0.01389 0.01900 0.06590 -0.14070 17 5 C 1S 0.00155 -0.01509 0.00094 -0.00899 0.00540 18 1PX -0.07416 -0.00832 0.10977 -0.01651 0.00432 19 1PY -0.00326 0.00655 -0.00246 0.01340 0.00731 20 1PZ 0.10635 -0.00234 -0.23137 -0.00837 0.01058 21 6 C 1S 0.00531 -0.01281 0.00326 -0.02467 0.01573 22 1PX 0.00502 0.00469 0.01956 -0.00947 -0.02151 23 1PY -0.02327 0.01954 -0.01121 0.01253 -0.01530 24 1PZ 0.02074 0.00474 -0.02230 -0.01309 0.05551 25 7 H 1S 0.01659 -0.00986 0.00834 0.05056 -0.04830 26 8 H 1S 0.16813 -0.77526 0.08102 -0.01412 0.01811 27 9 H 1S 0.00001 0.00269 -0.00024 0.04041 -0.01217 28 10 H 1S -0.04685 0.01824 -0.02255 0.00660 -0.00547 29 11 O 1S -0.00261 0.00173 0.00892 -0.00249 -0.00522 30 1PX 0.00062 -0.00323 -0.00797 0.01265 0.04644 31 1PY -0.00217 0.00000 0.00523 0.00503 -0.00826 32 1PZ 0.00101 0.00172 -0.00125 -0.00825 -0.06194 33 12 S 1S -0.00203 0.00337 0.01260 -0.00580 -0.04062 34 1PX 0.00794 -0.00356 -0.02632 -0.01289 -0.03055 35 1PY 0.00870 -0.00360 -0.02655 0.00187 0.00690 36 1PZ -0.01211 0.00525 0.04280 0.00516 0.05129 37 1D 0 0.00094 0.00086 0.00064 -0.00471 -0.01820 38 1D+1 0.00231 -0.00101 -0.00762 0.00050 -0.00944 39 1D-1 -0.00011 0.00057 0.00111 -0.00156 -0.01668 40 1D+2 -0.00153 0.00008 0.00322 0.00374 0.00756 41 1D-2 -0.00222 0.00091 0.00688 -0.00161 -0.00640 42 13 O 1S -0.00003 -0.00055 -0.00143 0.00483 0.00963 43 1PX -0.00512 0.00368 0.02052 -0.01055 -0.00838 44 1PY -0.00448 0.00091 0.01110 0.00287 0.01428 45 1PZ 0.00503 -0.00268 -0.01919 -0.00466 -0.05000 46 14 C 1S -0.01760 0.00192 -0.00611 0.31392 0.45805 47 1PX 0.01282 0.02553 0.02984 -0.46214 -0.32980 48 1PY -0.00320 -0.00151 0.00606 0.16249 0.25832 49 1PZ 0.02528 0.01293 -0.02870 -0.15329 -0.43613 50 15 H 1S 0.05528 0.04034 0.00934 -0.00588 -0.02337 51 16 H 1S -0.01330 -0.01601 -0.00694 -0.00500 -0.01296 52 17 C 1S 0.02294 0.02401 0.00721 -0.01042 0.00723 53 1PX -0.00969 -0.02884 -0.04584 0.00586 0.02441 54 1PY -0.02818 -0.02097 0.00136 0.02077 -0.02998 55 1PZ -0.02123 0.00350 0.04759 -0.01174 -0.02957 56 18 H 1S -0.00885 -0.01159 -0.00471 0.05114 -0.01685 57 19 H 1S 0.00319 0.00443 0.00124 -0.01517 0.01396 11 12 13 14 15 11 1PY 0.92934 12 1PZ 0.00572 0.87186 13 4 C 1S 0.46475 -0.02160 1.08698 14 1PX 0.13884 -0.12733 -0.01383 0.99504 15 1PY -0.61288 0.04374 -0.01132 -0.00747 0.97832 16 1PZ 0.09134 0.34334 0.01260 -0.04875 0.00804 17 5 C 1S -0.00963 -0.00363 0.27548 -0.39485 0.11905 18 1PX -0.02284 -0.00171 0.40870 -0.40603 0.16324 19 1PY 0.01664 0.00876 -0.14109 0.17551 0.03806 20 1PZ -0.00920 -0.01207 0.22369 -0.37787 0.08624 21 6 C 1S -0.00077 0.00936 -0.00228 0.00303 -0.00119 22 1PX -0.00266 0.05822 -0.01680 0.00761 -0.01448 23 1PY -0.02150 -0.00838 -0.00538 0.01115 0.00448 24 1PZ -0.00701 -0.10307 -0.01016 0.02695 -0.01132 25 7 H 1S -0.04609 -0.02877 0.00585 -0.00546 -0.00079 26 8 H 1S 0.00345 0.01276 0.04010 0.01193 -0.05780 27 9 H 1S 0.05804 -0.00043 -0.01692 0.02679 0.00002 28 10 H 1S -0.00031 -0.00452 0.05014 -0.06147 0.01786 29 11 O 1S -0.00200 0.00706 -0.00130 -0.03017 0.00658 30 1PX 0.00577 -0.08113 0.00839 0.01024 -0.00013 31 1PY -0.00239 0.02263 0.00748 -0.00633 0.00745 32 1PZ -0.01374 0.12231 -0.00100 -0.02388 0.00517 33 12 S 1S -0.00691 0.08096 -0.00045 -0.00496 0.00349 34 1PX -0.00567 0.03293 0.00314 0.03335 0.00256 35 1PY 0.00483 -0.01015 0.00534 0.06314 -0.00590 36 1PZ 0.01123 -0.09949 -0.00280 -0.04866 0.00815 37 1D 0 -0.00205 0.02831 0.00031 -0.00071 0.00236 38 1D+1 -0.00228 0.01620 0.00027 0.00907 -0.00258 39 1D-1 -0.00356 0.03204 -0.00045 -0.01136 0.00197 40 1D+2 0.00022 -0.00272 -0.00299 -0.01281 -0.00141 41 1D-2 -0.00177 0.01130 0.00293 -0.00678 0.00463 42 13 O 1S 0.00105 -0.00946 0.00018 0.00233 -0.00203 43 1PX 0.00161 -0.00381 -0.00153 -0.02392 0.00526 44 1PY 0.00033 -0.02319 -0.00202 -0.02953 -0.00093 45 1PZ -0.01090 0.09544 0.00028 0.02536 -0.00129 46 14 C 1S -0.14869 0.11803 -0.01347 -0.00571 0.01774 47 1PX 0.23880 -0.51899 0.01635 -0.00248 -0.03189 48 1PY 0.05940 -0.02936 -0.02584 0.00264 0.03148 49 1PZ 0.02533 0.54192 -0.00013 0.01906 -0.00558 50 15 H 1S 0.01159 0.04287 -0.01459 0.00769 0.01758 51 16 H 1S -0.01676 0.00697 0.05045 0.01592 -0.06755 52 17 C 1S -0.01085 -0.01443 0.31522 0.34713 0.33928 53 1PX 0.02210 -0.04412 -0.35072 -0.04631 -0.37981 54 1PY 0.01624 0.01853 -0.35368 -0.40482 -0.22683 55 1PZ -0.01713 0.05238 -0.11058 -0.36927 -0.07635 56 18 H 1S 0.06802 0.00626 -0.01222 -0.01810 -0.00818 57 19 H 1S -0.01750 -0.02008 -0.01392 -0.01194 -0.02411 16 17 18 19 20 16 1PZ 1.08225 17 5 C 1S -0.22012 1.10996 18 1PX -0.40132 -0.00841 0.96135 19 1PY 0.09695 0.06829 -0.01267 1.05513 20 1PZ 0.13252 -0.00671 0.00563 -0.00502 0.94331 21 6 C 1S 0.00454 0.31371 -0.31872 -0.35390 -0.16197 22 1PX 0.03158 0.33561 -0.03076 -0.32926 -0.46629 23 1PY 0.00797 0.33893 -0.32719 -0.22900 -0.16848 24 1PZ -0.03190 0.17327 -0.46859 -0.16651 0.64897 25 7 H 1S -0.00375 0.03964 -0.03434 -0.03880 -0.01773 26 8 H 1S 0.01000 0.00865 0.00228 -0.00356 0.00045 27 9 H 1S 0.01404 0.56937 -0.14351 0.78273 -0.07454 28 10 H 1S -0.03536 -0.01779 0.00424 0.01425 0.00138 29 11 O 1S 0.05919 0.00088 -0.00226 -0.00061 0.00891 30 1PX -0.02290 -0.00588 0.00891 0.00275 -0.03819 31 1PY 0.02030 -0.00018 -0.00364 0.00030 0.00696 32 1PZ 0.04781 0.00504 -0.01360 -0.00154 0.04363 33 12 S 1S 0.01329 0.00225 -0.00701 -0.00106 0.02188 34 1PX -0.05999 -0.00210 -0.00215 0.00129 -0.00410 35 1PY -0.10718 -0.00004 0.00342 0.00033 -0.00863 36 1PZ 0.09299 -0.00213 0.00707 0.00002 -0.01968 37 1D 0 0.00235 0.00044 -0.00315 -0.00006 0.00749 38 1D+1 -0.01889 0.00038 0.00044 -0.00013 0.00042 39 1D-1 0.01969 0.00065 -0.00301 -0.00029 0.00862 40 1D+2 0.01959 0.00112 -0.00078 -0.00046 0.00542 41 1D-2 0.01794 -0.00042 -0.00277 0.00022 0.00397 42 13 O 1S -0.00450 0.00037 0.00119 -0.00015 -0.00110 43 1PX 0.04485 -0.00055 -0.00365 0.00003 0.00594 44 1PY 0.05038 0.00028 -0.00055 -0.00028 0.00290 45 1PZ -0.04871 0.00136 -0.00592 -0.00022 0.01558 46 14 C 1S -0.00493 0.01972 0.03068 -0.01139 0.00672 47 1PX 0.02560 -0.03155 -0.02785 0.01581 -0.05163 48 1PY 0.00481 0.01060 0.01933 -0.00364 -0.00583 49 1PZ -0.04580 -0.00118 -0.02718 0.00030 0.05052 50 15 H 1S -0.02797 0.00436 0.00361 -0.00290 0.00742 51 16 H 1S 0.00889 -0.00591 -0.00926 0.00446 -0.00346 52 17 C 1S 0.10112 -0.01892 -0.00664 -0.01132 -0.01188 53 1PX -0.46151 0.02095 0.02552 -0.00896 -0.01918 54 1PY -0.01849 -0.00712 0.00383 -0.00565 0.01953 55 1PZ 0.56403 0.01319 -0.00921 -0.00502 0.04315 56 18 H 1S -0.01444 -0.01832 -0.01957 0.00815 -0.00378 57 19 H 1S -0.00599 0.05164 0.06512 -0.01257 0.02041 21 22 23 24 25 21 6 C 1S 1.10554 22 1PX -0.06158 1.06685 23 1PY 0.01327 -0.01783 0.98728 24 1PZ -0.03204 0.00195 -0.01008 1.06149 25 7 H 1S -0.01998 -0.00605 0.02577 -0.00273 0.85873 26 8 H 1S 0.04762 0.01755 -0.07091 0.00731 -0.01474 27 9 H 1S -0.01842 -0.01466 -0.01098 -0.00789 -0.01430 28 10 H 1S 0.57190 -0.68608 0.20659 -0.34790 -0.01126 29 11 O 1S 0.00019 0.01034 0.00044 -0.02028 0.00041 30 1PX 0.00069 -0.00620 0.00024 0.01407 -0.00061 31 1PY 0.00040 0.00355 0.00040 -0.00630 0.00003 32 1PZ -0.00038 0.00665 -0.00010 -0.01522 -0.00013 33 12 S 1S -0.00020 0.00348 0.00038 -0.00739 0.00057 34 1PX 0.00012 -0.01494 -0.00021 0.03002 -0.00078 35 1PY 0.00004 -0.02063 -0.00067 0.04100 -0.00089 36 1PZ 0.00052 0.02222 0.00116 -0.04186 0.00190 37 1D 0 -0.00007 -0.00026 0.00009 0.00037 0.00021 38 1D+1 -0.00014 -0.00417 -0.00026 0.00771 -0.00030 39 1D-1 -0.00002 0.00334 0.00008 -0.00693 0.00008 40 1D+2 -0.00009 0.00373 -0.00015 -0.00787 -0.00004 41 1D-2 0.00021 0.00368 0.00037 -0.00664 0.00021 42 13 O 1S 0.00000 -0.00053 -0.00016 0.00093 -0.00019 43 1PX -0.00010 0.01046 0.00068 -0.02035 0.00115 44 1PY -0.00008 0.01071 0.00008 -0.02150 0.00021 45 1PZ -0.00018 -0.01219 -0.00051 0.02311 -0.00103 46 14 C 1S 0.00416 0.00139 0.00036 0.00106 -0.00760 47 1PX -0.00683 0.00450 0.00267 -0.01218 0.01229 48 1PY 0.00385 0.00328 -0.00125 -0.00159 -0.00105 49 1PZ -0.00304 -0.01423 0.00055 0.02279 0.00396 50 15 H 1S -0.00204 -0.00703 0.00240 0.01099 0.01036 51 16 H 1S -0.00131 -0.00104 -0.00156 -0.00063 -0.00414 52 17 C 1S 0.02354 0.01660 0.02232 0.02480 0.00550 53 1PX -0.02281 -0.06892 -0.02366 0.08814 -0.00661 54 1PY -0.01521 0.00301 -0.01584 -0.04646 -0.00398 55 1PZ -0.00740 0.07021 -0.00557 -0.15375 0.00053 56 18 H 1S 0.00406 0.00404 0.00159 0.00334 -0.00081 57 19 H 1S -0.00793 -0.00977 -0.00751 -0.00518 0.00041 26 27 28 29 30 26 8 H 1S 0.83941 27 9 H 1S 0.01116 0.85668 28 10 H 1S -0.01187 -0.01429 0.84551 29 11 O 1S -0.00046 -0.00051 0.00020 1.88482 30 1PX 0.00116 -0.00018 -0.00140 -0.08249 1.62247 31 1PY -0.00016 -0.00042 -0.00012 0.21814 0.14141 32 1PZ -0.00226 -0.00091 0.00113 -0.01637 0.05336 33 12 S 1S -0.00060 -0.00058 0.00056 0.05190 0.13724 34 1PX -0.00107 0.00021 -0.00063 -0.10927 0.39210 35 1PY 0.00017 0.00097 -0.00021 0.32590 0.41340 36 1PZ 0.00150 -0.00094 -0.00068 0.03449 0.00036 37 1D 0 -0.00021 -0.00021 0.00006 -0.06597 0.00839 38 1D+1 -0.00024 0.00020 0.00016 0.00552 -0.04437 39 1D-1 -0.00053 -0.00035 0.00020 -0.01080 0.01396 40 1D+2 0.00000 -0.00003 0.00031 -0.05012 -0.27386 41 1D-2 -0.00017 -0.00038 -0.00016 -0.09103 0.13274 42 13 O 1S 0.00014 0.00015 0.00011 0.04256 -0.06756 43 1PX 0.00025 -0.00049 -0.00014 -0.06488 0.06182 44 1PY 0.00007 -0.00002 0.00020 -0.07696 -0.26396 45 1PZ -0.00146 0.00001 0.00037 -0.05424 0.08076 46 14 C 1S -0.01000 -0.00776 0.00514 0.00577 0.01795 47 1PX 0.01205 0.01133 -0.00773 0.01834 0.01106 48 1PY -0.00586 -0.00586 0.00118 0.00155 0.00046 49 1PZ -0.00367 0.00075 0.00003 -0.03310 -0.01861 50 15 H 1S 0.00380 -0.00294 0.00082 -0.00354 0.01256 51 16 H 1S 0.01838 0.00903 -0.00016 0.00502 0.00718 52 17 C 1S -0.00654 -0.01189 -0.00659 -0.00928 -0.03926 53 1PX 0.00778 0.00805 0.00744 0.02943 -0.11970 54 1PY 0.00674 0.01020 0.00555 -0.01449 0.05408 55 1PZ -0.00234 -0.00326 0.00347 -0.04742 0.16406 56 18 H 1S 0.00930 0.01977 -0.00373 0.00146 -0.00822 57 19 H 1S -0.00247 0.00435 0.01087 -0.00457 0.00092 31 32 33 34 35 31 1PY 1.50555 32 1PZ 0.01904 1.62597 33 12 S 1S -0.14130 0.03055 1.88046 34 1PX 0.29707 -0.02159 -0.14685 0.80201 35 1PY -0.57089 -0.04506 -0.16450 0.06076 0.82766 36 1PZ -0.13775 0.57897 -0.15682 0.03566 0.03408 37 1D 0 0.20342 0.00836 0.09419 -0.07389 -0.08245 38 1D+1 -0.01443 -0.15399 -0.02710 0.06200 0.01713 39 1D-1 0.01311 0.23785 0.03323 -0.02106 0.01219 40 1D+2 0.06457 -0.01063 -0.00509 0.07133 -0.06763 41 1D-2 0.35161 0.05021 0.15342 -0.05433 -0.06060 42 13 O 1S -0.07505 -0.04429 0.06717 0.32786 -0.10306 43 1PX 0.06690 0.16101 -0.14886 -0.46124 0.24981 44 1PY 0.10470 -0.05437 0.13384 0.38046 0.42843 45 1PZ 0.11882 -0.22070 -0.00663 -0.37206 0.08193 46 14 C 1S 0.01489 -0.03516 0.00964 -0.06333 -0.04586 47 1PX 0.02993 -0.03472 0.04402 -0.09445 -0.09156 48 1PY 0.02563 -0.02295 0.02684 -0.06360 -0.02127 49 1PZ -0.04549 0.00748 -0.07137 0.18042 0.14920 50 15 H 1S 0.00382 -0.03786 0.00039 -0.00779 0.00677 51 16 H 1S -0.01423 -0.00059 0.00029 -0.00339 -0.01821 52 17 C 1S 0.02073 0.02598 0.01088 0.00327 0.02827 53 1PX 0.07003 0.15472 0.05903 0.00487 0.01465 54 1PY -0.01285 -0.06289 -0.02219 -0.00301 -0.00229 55 1PZ -0.08657 -0.20589 -0.08674 -0.00870 -0.00491 56 18 H 1S 0.00553 0.00529 0.00534 -0.00481 0.01381 57 19 H 1S 0.01002 0.01229 0.00506 0.00539 0.03017 36 37 38 39 40 36 1PZ 0.81839 37 1D 0 -0.02218 0.07275 38 1D+1 0.05478 -0.00433 0.05376 39 1D-1 0.01412 0.00921 -0.03959 0.04771 40 1D+2 0.01420 0.00036 0.01442 0.00167 0.09633 41 1D-2 -0.07143 0.11008 -0.02990 0.03325 0.00363 42 13 O 1S 0.11881 -0.05291 0.04558 -0.02388 0.04774 43 1PX -0.42688 0.12527 -0.17364 0.13341 -0.03622 44 1PY 0.15159 0.04263 0.07164 0.02745 0.27641 45 1PZ 0.46732 0.19211 0.16037 -0.09059 -0.09579 46 14 C 1S 0.09610 -0.00085 -0.02120 -0.01117 0.00798 47 1PX 0.17316 0.00667 -0.03377 -0.01285 0.01001 48 1PY 0.09995 0.00883 -0.02330 -0.00346 0.01665 49 1PZ -0.21195 0.01041 0.04193 0.00934 -0.02839 50 15 H 1S 0.06628 0.00876 -0.01163 -0.00953 0.00066 51 16 H 1S 0.00549 -0.00591 0.00117 -0.00450 -0.00688 52 17 C 1S -0.02222 0.00168 0.00390 -0.00314 -0.00206 53 1PX -0.06381 0.02177 0.00339 0.01666 0.00993 54 1PY 0.02530 -0.01062 -0.00064 -0.00770 -0.00414 55 1PZ 0.05779 -0.03033 0.00279 -0.03191 -0.01049 56 18 H 1S 0.00758 -0.00337 -0.00051 -0.00067 -0.00228 57 19 H 1S -0.01892 0.00079 0.00525 -0.00656 -0.00331 41 42 43 44 45 41 1D-2 0.20279 42 13 O 1S -0.08507 1.87490 43 1PX 0.30123 0.23090 1.49497 44 1PY 0.17064 -0.09830 0.12708 1.62550 45 1PZ 0.17824 0.07417 -0.02056 0.02692 1.63784 46 14 C 1S 0.01163 -0.00025 0.02982 0.02016 -0.05177 47 1PX 0.02496 -0.00370 0.05047 0.02667 -0.06765 48 1PY 0.01052 0.00189 0.02366 0.00496 -0.04617 49 1PZ -0.04113 -0.00689 -0.05414 -0.06214 0.08041 50 15 H 1S -0.00096 0.00002 0.00955 -0.00265 -0.02631 51 16 H 1S -0.00008 0.00019 0.00191 0.00630 -0.00007 52 17 C 1S -0.00208 0.00165 -0.00516 -0.00991 0.00804 53 1PX 0.01254 -0.00293 0.00612 -0.00808 0.04006 54 1PY -0.00755 0.00132 -0.00187 0.00192 -0.01702 55 1PZ -0.02401 0.00813 -0.01963 0.00762 -0.05015 56 18 H 1S -0.00414 0.00079 0.00047 -0.00378 -0.00341 57 19 H 1S -0.00361 0.00241 -0.01063 -0.00880 0.01089 46 47 48 49 50 46 14 C 1S 1.12853 47 1PX 0.06684 1.08292 48 1PY -0.01288 0.03999 1.17448 49 1PZ -0.00977 -0.03890 0.00713 1.15755 50 15 H 1S 0.55013 0.45193 0.46113 0.47597 0.82140 51 16 H 1S 0.54950 0.16717 -0.79243 -0.00511 0.01841 52 17 C 1S -0.02337 -0.01418 -0.02089 0.01118 0.00272 53 1PX -0.03055 -0.09525 -0.04450 0.13507 0.01558 54 1PY 0.01840 0.03110 0.01607 -0.05912 -0.01665 55 1PZ 0.02293 0.10866 0.04722 -0.22856 -0.01262 56 18 H 1S 0.00842 0.00565 0.00553 0.00087 -0.00043 57 19 H 1S 0.00305 -0.00264 0.01362 0.00393 0.04287 51 52 53 54 55 51 16 H 1S 0.82330 52 17 C 1S 0.00983 1.13749 53 1PX 0.01074 0.02481 0.96651 54 1PY -0.00590 0.04822 -0.02249 1.06761 55 1PZ -0.00547 0.03907 0.13261 -0.06529 0.91748 56 18 H 1S 0.00396 0.55477 -0.11455 0.77335 -0.22025 57 19 H 1S 0.00051 0.55932 0.61354 -0.16697 0.49681 56 57 56 18 H 1S 0.85223 57 19 H 1S -0.00802 0.85241 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10838 2 1PX 0.00000 0.99899 3 1PY 0.00000 0.00000 1.00228 4 1PZ 0.00000 0.00000 0.00000 0.94543 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11340 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.01336 7 1PY 0.00000 1.07768 8 1PZ 0.00000 0.00000 1.05538 9 3 C 1S 0.00000 0.00000 0.00000 1.08877 10 1PX 0.00000 0.00000 0.00000 0.00000 0.90550 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.92934 12 1PZ 0.00000 0.87186 13 4 C 1S 0.00000 0.00000 1.08698 14 1PX 0.00000 0.00000 0.00000 0.99504 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97832 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.08225 17 5 C 1S 0.00000 1.10996 18 1PX 0.00000 0.00000 0.96135 19 1PY 0.00000 0.00000 0.00000 1.05513 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.94331 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10554 22 1PX 0.00000 1.06685 23 1PY 0.00000 0.00000 0.98728 24 1PZ 0.00000 0.00000 0.00000 1.06149 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85873 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.83941 27 9 H 1S 0.00000 0.85668 28 10 H 1S 0.00000 0.00000 0.84551 29 11 O 1S 0.00000 0.00000 0.00000 1.88482 30 1PX 0.00000 0.00000 0.00000 0.00000 1.62247 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.50555 32 1PZ 0.00000 1.62597 33 12 S 1S 0.00000 0.00000 1.88046 34 1PX 0.00000 0.00000 0.00000 0.80201 35 1PY 0.00000 0.00000 0.00000 0.00000 0.82766 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 0.81839 37 1D 0 0.00000 0.07275 38 1D+1 0.00000 0.00000 0.05376 39 1D-1 0.00000 0.00000 0.00000 0.04771 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.09633 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D-2 0.20279 42 13 O 1S 0.00000 1.87490 43 1PX 0.00000 0.00000 1.49497 44 1PY 0.00000 0.00000 0.00000 1.62550 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.63784 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12853 47 1PX 0.00000 1.08292 48 1PY 0.00000 0.00000 1.17448 49 1PZ 0.00000 0.00000 0.00000 1.15755 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.82140 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.82330 52 17 C 1S 0.00000 1.13749 53 1PX 0.00000 0.00000 0.96651 54 1PY 0.00000 0.00000 0.00000 1.06761 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.91748 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85223 57 19 H 1S 0.00000 0.85241 Gross orbital populations: 1 1 1 C 1S 1.10838 2 1PX 0.99899 3 1PY 1.00228 4 1PZ 0.94543 5 2 C 1S 1.11340 6 1PX 1.01336 7 1PY 1.07768 8 1PZ 1.05538 9 3 C 1S 1.08877 10 1PX 0.90550 11 1PY 0.92934 12 1PZ 0.87186 13 4 C 1S 1.08698 14 1PX 0.99504 15 1PY 0.97832 16 1PZ 1.08225 17 5 C 1S 1.10996 18 1PX 0.96135 19 1PY 1.05513 20 1PZ 0.94331 21 6 C 1S 1.10554 22 1PX 1.06685 23 1PY 0.98728 24 1PZ 1.06149 25 7 H 1S 0.85873 26 8 H 1S 0.83941 27 9 H 1S 0.85668 28 10 H 1S 0.84551 29 11 O 1S 1.88482 30 1PX 1.62247 31 1PY 1.50555 32 1PZ 1.62597 33 12 S 1S 1.88046 34 1PX 0.80201 35 1PY 0.82766 36 1PZ 0.81839 37 1D 0 0.07275 38 1D+1 0.05376 39 1D-1 0.04771 40 1D+2 0.09633 41 1D-2 0.20279 42 13 O 1S 1.87490 43 1PX 1.49497 44 1PY 1.62550 45 1PZ 1.63784 46 14 C 1S 1.12853 47 1PX 1.08292 48 1PY 1.17448 49 1PZ 1.15755 50 15 H 1S 0.82140 51 16 H 1S 0.82330 52 17 C 1S 1.13749 53 1PX 0.96651 54 1PY 1.06761 55 1PZ 0.91748 56 18 H 1S 0.85223 57 19 H 1S 0.85241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055081 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259813 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795471 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142598 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069751 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221156 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858728 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839411 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856679 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845512 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.638801 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801856 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.633214 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.543479 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821405 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823299 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.089102 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852233 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.852412 Mulliken charges: 1 1 C -0.055081 2 C -0.259813 3 C 0.204529 4 C -0.142598 5 C -0.069751 6 C -0.221156 7 H 0.141272 8 H 0.160589 9 H 0.143321 10 H 0.154488 11 O -0.638801 12 S 1.198144 13 O -0.633214 14 C -0.543479 15 H 0.178595 16 H 0.176701 17 C -0.089102 18 H 0.147767 19 H 0.147588 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086191 2 C -0.099224 3 C 0.204529 4 C -0.142598 5 C 0.073570 6 C -0.066668 11 O -0.638801 12 S 1.198144 13 O -0.633214 14 C -0.188182 17 C 0.206254 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8208 Y= 0.5584 Z= -0.3803 Tot= 2.9006 N-N= 3.373207698374D+02 E-N=-6.031580731347D+02 KE=-3.430482801968D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168740 -0.903650 2 O -1.101680 -1.079853 3 O -1.080559 -0.893056 4 O -1.018458 -1.014049 5 O -0.992435 -1.003331 6 O -0.905688 -0.908852 7 O -0.848914 -0.859796 8 O -0.775898 -0.777238 9 O -0.747678 -0.660458 10 O -0.716780 -0.679372 11 O -0.636862 -0.621376 12 O -0.613537 -0.579000 13 O -0.593760 -0.609626 14 O -0.561426 -0.453726 15 O -0.544898 -0.420836 16 O -0.540171 -0.425696 17 O -0.531522 -0.525538 18 O -0.518622 -0.427095 19 O -0.513120 -0.530801 20 O -0.496814 -0.469502 21 O -0.481654 -0.445767 22 O -0.457811 -0.442645 23 O -0.443677 -0.332517 24 O -0.436217 -0.436637 25 O -0.427614 -0.277533 26 O -0.401414 -0.384017 27 O -0.380387 -0.366192 28 O -0.343873 -0.288721 29 O -0.312836 -0.335535 30 V -0.038824 -0.289049 31 V -0.013119 -0.178014 32 V 0.022822 -0.163680 33 V 0.030635 -0.238859 34 V 0.040731 -0.195644 35 V 0.088658 -0.205854 36 V 0.100919 -0.068913 37 V 0.138639 -0.214490 38 V 0.140111 -0.210251 39 V 0.156062 -0.225794 40 V 0.165487 -0.197083 41 V 0.179580 -0.216218 42 V 0.185498 -0.207823 43 V 0.189859 -0.214365 44 V 0.203145 -0.217394 45 V 0.205684 -0.239005 46 V 0.209838 -0.244595 47 V 0.210870 -0.255872 48 V 0.212357 -0.238431 49 V 0.219692 -0.221965 50 V 0.221227 -0.212588 51 V 0.222684 -0.224492 52 V 0.234455 -0.256060 53 V 0.279214 -0.063820 54 V 0.288615 -0.119639 55 V 0.294512 -0.095719 56 V 0.299855 -0.102751 57 V 0.331061 -0.035810 Total kinetic energy from orbitals=-3.430482801968D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RPM6|ZDO|C8H8O2S1|FM1914|06-Feb-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.6945029793 ,-1.1941795807,-0.4380145316|C,-1.5403055285,-1.5690894053,0.163053229 9|C,-0.5844997784,-0.5853888937,0.6666362216|C,-0.9115503364,0.8255224 054,0.4872756529|C,-2.1560174367,1.1623494835,-0.1951254924|C,-3.01239 57091,0.205931532,-0.6260172604|H,-3.414998155,-1.9291627548,-0.797375 5996|H,-1.2922055099,-2.6195832116,0.3092849803|H,-2.3731603364,2.2220 298307,-0.3344756909|H,-3.9490775568,0.4539545061,-1.1201190727|O,1.43 77135839,1.2107027738,-0.5651301411|S,1.9894277156,-0.1344926995,-0.56 72279511|O,3.2643353389,-0.5780772512,-0.1017481354|C,0.6345401905,-0. 9847306202,1.1528833865|H,1.2304633522,-0.3765015598,1.8254261705|H,0. 9129872317,-2.0294631944,1.2077403911|C,-0.0060929848,1.8038825327,0.8 056058578|H,-0.132505112,2.8318025268,0.4862573488|H,0.8133880105,1.66 81755801,1.5019506358||Version=EM64W-G09RevD.01|State=1-A|HF=-0.003727 8|RMSD=6.558e-009|RMSF=9.873e-006|Dipole=-1.1120175,0.1928043,-0.16882 59|PG=C01 [X(C8H8O2S1)]||@ You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 06 13:44:52 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_TSoptimisation_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.6945029793,-1.1941795807,-0.4380145316 C,0,-1.5403055285,-1.5690894053,0.1630532299 C,0,-0.5844997784,-0.5853888937,0.6666362216 C,0,-0.9115503364,0.8255224054,0.4872756529 C,0,-2.1560174367,1.1623494835,-0.1951254924 C,0,-3.0123957091,0.205931532,-0.6260172604 H,0,-3.414998155,-1.9291627548,-0.7973755996 H,0,-1.2922055099,-2.6195832116,0.3092849803 H,0,-2.3731603364,2.2220298307,-0.3344756909 H,0,-3.9490775568,0.4539545061,-1.1201190727 O,0,1.4377135839,1.2107027738,-0.5651301411 S,0,1.9894277156,-0.1344926995,-0.5672279511 O,0,3.2643353389,-0.5780772512,-0.1017481354 C,0,0.6345401905,-0.9847306202,1.1528833865 H,0,1.2304633522,-0.3765015598,1.8254261705 H,0,0.9129872317,-2.0294631944,1.2077403911 C,0,-0.0060929848,1.8038825327,0.8056058578 H,0,-0.132505112,2.8318025268,0.4862573488 H,0,0.8133880105,1.6681755801,1.5019506358 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4539 calculate D2E/DX2 analytically ! ! R14 R(11,17) 2.0773 calculate D2E/DX2 analytically ! ! R15 R(11,19) 2.2072 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4279 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0851 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0826 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0838 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0839 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8248 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5294 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6458 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6089 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3789 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0026 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5122 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.4961 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 121.6097 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1591 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 120.8999 calculate D2E/DX2 analytically ! ! A12 A(5,4,17) 120.4942 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6878 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9994 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3096 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1831 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.9392 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8776 calculate D2E/DX2 analytically ! ! A19 A(12,11,17) 121.9296 calculate D2E/DX2 analytically ! ! A20 A(12,11,19) 107.4842 calculate D2E/DX2 analytically ! ! A21 A(11,12,13) 128.7383 calculate D2E/DX2 analytically ! ! A22 A(3,14,15) 122.9936 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 121.8321 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 111.6093 calculate D2E/DX2 analytically ! ! A25 A(4,17,11) 95.8587 calculate D2E/DX2 analytically ! ! A26 A(4,17,18) 122.1108 calculate D2E/DX2 analytically ! ! A27 A(4,17,19) 124.0092 calculate D2E/DX2 analytically ! ! A28 A(11,17,18) 99.0598 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.343 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1559 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9871 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.8951 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0639 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2739 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.614 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7751 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.337 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5855 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -173.6034 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.4656 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) 7.5165 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.7951 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,17) -173.1619 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 172.1401 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,17) -0.2267 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,15) -158.8315 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,16) -1.9242 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,15) 28.4414 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,16) -174.6513 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6867 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.9524 calculate D2E/DX2 analytically ! ! D23 D(17,4,5,6) 174.0857 calculate D2E/DX2 analytically ! ! D24 D(17,4,5,9) -6.5534 calculate D2E/DX2 analytically ! ! D25 D(3,4,17,11) 61.8167 calculate D2E/DX2 analytically ! ! D26 D(3,4,17,18) 166.3696 calculate D2E/DX2 analytically ! ! D27 D(3,4,17,19) -22.6011 calculate D2E/DX2 analytically ! ! D28 D(5,4,17,11) -110.3722 calculate D2E/DX2 analytically ! ! D29 D(5,4,17,18) -5.8192 calculate D2E/DX2 analytically ! ! D30 D(5,4,17,19) 165.21 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1725 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 178.9441 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.494 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.3894 calculate D2E/DX2 analytically ! ! D35 D(17,11,12,13) -104.2735 calculate D2E/DX2 analytically ! ! D36 D(19,11,12,13) -76.2874 calculate D2E/DX2 analytically ! ! D37 D(12,11,17,4) -56.6541 calculate D2E/DX2 analytically ! ! D38 D(12,11,17,18) 179.4655 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.694503 -1.194180 -0.438015 2 6 0 -1.540306 -1.569089 0.163053 3 6 0 -0.584500 -0.585389 0.666636 4 6 0 -0.911550 0.825522 0.487276 5 6 0 -2.156017 1.162349 -0.195125 6 6 0 -3.012396 0.205932 -0.626017 7 1 0 -3.414998 -1.929163 -0.797376 8 1 0 -1.292206 -2.619583 0.309285 9 1 0 -2.373160 2.222030 -0.334476 10 1 0 -3.949078 0.453955 -1.120119 11 8 0 1.437714 1.210703 -0.565130 12 16 0 1.989428 -0.134493 -0.567228 13 8 0 3.264335 -0.578077 -0.101748 14 6 0 0.634540 -0.984731 1.152883 15 1 0 1.230463 -0.376502 1.825426 16 1 0 0.912987 -2.029463 1.207740 17 6 0 -0.006093 1.803883 0.805606 18 1 0 -0.132505 2.831803 0.486257 19 1 0 0.813388 1.668176 1.501951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354257 0.000000 3 C 2.458250 1.461105 0.000000 4 C 2.848557 2.496922 1.459384 0.000000 5 C 2.429443 2.822791 2.503376 1.458706 0.000000 6 C 1.448003 2.437290 2.862136 2.457003 1.354174 7 H 1.090162 2.136948 3.458436 3.937749 3.391929 8 H 2.134636 1.089254 2.183230 3.470639 3.911984 9 H 3.432851 3.913281 3.476080 2.182158 1.090638 10 H 2.180727 3.397267 3.948812 3.456639 2.138341 11 O 4.782764 4.138368 2.971959 2.602876 3.613052 12 S 4.804044 3.879484 2.889780 3.232535 4.359470 13 O 6.000034 4.912922 3.924793 4.444667 5.693683 14 C 3.695586 2.459917 1.371849 2.471932 3.770185 15 H 4.604033 3.444258 2.163451 2.797093 4.233077 16 H 4.052184 2.705912 2.149561 3.463950 4.644835 17 C 4.214560 3.760801 2.462211 1.370538 2.456665 18 H 4.860725 4.631869 3.451671 2.152225 2.710343 19 H 4.925631 4.220474 2.780358 2.171415 3.457354 6 7 8 9 10 6 C 0.000000 7 H 2.179468 0.000000 8 H 3.437641 2.491511 0.000000 9 H 2.135011 4.304893 5.002410 0.000000 10 H 1.087669 2.463463 4.306832 2.495364 0.000000 11 O 4.562537 5.784592 4.784156 3.949525 5.467925 12 S 5.013739 5.699266 4.208689 4.963824 5.993146 13 O 6.347195 6.850024 5.009866 6.298898 7.357683 14 C 4.228747 4.592845 2.663973 4.641316 5.314688 15 H 4.934638 5.556092 3.700535 4.940005 6.016107 16 H 4.875273 4.770955 2.453230 5.590384 5.935147 17 C 3.693352 5.303377 4.633300 2.660384 4.591062 18 H 4.052915 5.923619 5.576184 2.462917 4.775022 19 H 4.615520 6.008910 4.923500 3.719315 5.570517 11 12 13 14 15 11 O 0.000000 12 S 1.453941 0.000000 13 O 2.598269 1.427875 0.000000 14 C 2.901135 2.348916 2.941987 0.000000 15 H 2.876965 2.521783 2.809140 1.085072 0.000000 16 H 3.730561 2.810721 3.057796 1.082593 1.792933 17 C 2.077344 3.102269 4.146411 2.882252 2.706137 18 H 2.489772 3.796227 4.848872 3.949516 3.734203 19 H 2.207235 2.985663 3.691158 2.681743 2.111704 16 17 18 19 16 H 0.000000 17 C 3.962444 0.000000 18 H 5.024490 1.083782 0.000000 19 H 3.710662 1.083910 1.811180 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718613 -1.139573 -0.451126 2 6 0 -1.565420 -1.555298 0.124486 3 6 0 -0.584514 -0.606433 0.646315 4 6 0 -0.885307 0.815458 0.513821 5 6 0 -2.130426 1.197388 -0.143164 6 6 0 -3.010563 0.271610 -0.592695 7 1 0 -3.457669 -1.848921 -0.824054 8 1 0 -1.336728 -2.614445 0.235762 9 1 0 -2.327907 2.264897 -0.247651 10 1 0 -3.947625 0.552987 -1.067845 11 8 0 1.459143 1.186486 -0.554288 12 16 0 1.983802 -0.168587 -0.603834 13 8 0 3.254768 -0.651160 -0.167261 14 6 0 0.631718 -1.044331 1.105654 15 1 0 1.247241 -0.468797 1.789227 16 1 0 0.889831 -2.095519 1.125418 17 6 0 0.043063 1.765647 0.850934 18 1 0 -0.066380 2.805147 0.564498 19 1 0 0.867486 1.592620 1.533027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114105 0.6909147 0.5919883 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.137433733393 -2.153480062112 -0.852505298287 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.958214818515 -2.939087738691 0.235244590952 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.104572024522 -1.145991864337 1.221359096682 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.672987293530 1.540991520513 0.970981523159 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -4.025921483417 2.262735985108 -0.270540361575 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.689140252249 0.513267739991 -1.120031760868 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -6.534047408856 -3.493954274139 -1.557235909097 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.526050127619 -4.940585501809 0.445525508930 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.399107190360 4.280035626867 -0.467992891569 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -7.459930546551 1.044993618755 -2.017933703856 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 2.757379892308 2.242133564599 -1.047453052308 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S12 Shell 12 SPD 6 bf 33 - 41 3.748842559412 -0.318582344266 -1.141080148223 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O13 Shell 13 SP 6 bf 42 - 45 6.150621072943 -1.230513393164 -0.316077523946 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 1.193774265617 -1.973500401319 2.089383150749 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 2.356944122898 -0.885898199903 3.381149591219 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 1.681537553521 -3.959956896211 2.126730906192 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 0.081377855230 3.336589326316 1.608031600981 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -0.125440413865 5.300959416569 1.066747514742 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.639310246902 3.009615313846 2.897000714284 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3207698374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\DA_TSoptimisation_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777999411E-02 A.U. after 2 cycles NFock= 1 Conv=0.91D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.15D-05 Max=1.02D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01846 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56143 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44368 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20568 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01846 -0.99244 1 1 C 1S 0.00816 0.29040 -0.16788 0.37551 -0.14890 2 1PX 0.00532 0.08267 -0.03732 0.01595 -0.09563 3 1PY 0.00230 0.06404 -0.03370 0.06206 0.10134 4 1PZ 0.00230 0.04143 -0.01940 0.00852 -0.04707 5 2 C 1S 0.02046 0.31354 -0.15228 0.15303 -0.36895 6 1PX 0.01011 -0.00935 0.02580 -0.16206 -0.04616 7 1PY 0.00879 0.11234 -0.04610 0.01501 -0.01341 8 1PZ 0.00328 -0.00474 0.01081 -0.07967 -0.02225 9 3 C 1S 0.06754 0.38695 -0.10598 -0.27089 -0.31982 10 1PX 0.02937 -0.04239 0.05034 -0.15111 -0.04396 11 1PY 0.00788 0.04436 0.00589 -0.07190 0.19085 12 1PZ -0.00165 -0.03435 0.01765 -0.06425 -0.00615 13 4 C 1S 0.04708 0.38667 -0.09374 -0.29617 0.27744 14 1PX 0.02077 -0.01402 0.05371 -0.17131 -0.05059 15 1PY -0.01161 -0.05883 0.02785 -0.02851 0.20613 16 1PZ 0.00198 -0.02346 0.01597 -0.07350 -0.03551 17 5 C 1S 0.01236 0.31333 -0.14633 0.12577 0.39193 18 1PX 0.00715 0.03506 0.00819 -0.14047 0.02507 19 1PY -0.00488 -0.10196 0.05334 -0.09071 0.00508 20 1PZ 0.00259 0.01687 0.00184 -0.06990 0.01298 21 6 C 1S 0.00693 0.28448 -0.16337 0.35599 0.19454 22 1PX 0.00476 0.10054 -0.04687 0.03779 0.05233 23 1PY -0.00079 -0.01982 0.01453 -0.06050 0.13276 24 1PZ 0.00206 0.05060 -0.02432 0.01930 0.02719 25 7 H 1S 0.00148 0.08376 -0.05253 0.14490 -0.06084 26 8 H 1S 0.00778 0.09560 -0.04689 0.04019 -0.16973 27 9 H 1S 0.00349 0.09744 -0.04400 0.02716 0.18068 28 10 H 1S 0.00116 0.08087 -0.05036 0.13529 0.07827 29 11 O 1S 0.40304 0.17216 0.59209 0.15139 0.03336 30 1PX 0.10521 -0.01919 0.04834 0.06496 -0.01665 31 1PY -0.21447 -0.04572 -0.17577 -0.05219 0.01447 32 1PZ 0.01640 0.01605 -0.00719 -0.04666 0.01551 33 12 S 1S 0.62413 -0.03490 0.04116 0.03673 -0.00784 34 1PX 0.15317 -0.15557 -0.28716 0.00748 0.03912 35 1PY 0.12472 0.09532 0.32011 0.08977 0.01914 36 1PZ 0.11734 -0.01007 -0.05780 -0.04706 -0.01498 37 1D 0 -0.05503 0.00333 -0.01129 -0.01132 -0.00327 38 1D+1 0.02968 -0.01634 -0.02717 0.00321 0.00485 39 1D-1 -0.01116 0.00664 0.01361 0.00005 0.00207 40 1D+2 0.00545 -0.02478 -0.07262 -0.01774 0.00299 41 1D-2 -0.07478 0.00617 -0.00818 -0.01075 -0.00621 42 13 O 1S 0.47648 -0.24404 -0.49702 -0.03437 0.04958 43 1PX -0.23620 0.07414 0.13658 0.01028 -0.00387 44 1PY 0.11706 -0.02570 -0.02514 0.01213 0.00987 45 1PZ -0.06837 0.03246 0.05108 -0.00948 -0.00914 46 14 C 1S 0.09253 0.17710 -0.02938 -0.29951 -0.30794 47 1PX 0.01508 -0.09346 0.01911 0.07318 0.10422 48 1PY 0.02792 0.04498 0.00930 -0.06394 0.01430 49 1PZ -0.02723 -0.03524 0.00459 0.01836 0.03989 50 15 H 1S 0.05522 0.06381 -0.00562 -0.13606 -0.09488 51 16 H 1S 0.03375 0.05443 -0.01883 -0.10068 -0.13833 52 17 C 1S 0.03908 0.20253 0.00427 -0.35197 0.29782 53 1PX 0.00705 -0.05693 0.03669 0.04905 -0.08986 54 1PY -0.02378 -0.08028 0.00041 0.08842 -0.01651 55 1PZ -0.00397 -0.02787 -0.00592 0.00471 -0.03657 56 18 H 1S 0.00920 0.06776 0.00093 -0.12345 0.14049 57 19 H 1S 0.03054 0.07832 0.01720 -0.15476 0.09022 6 7 8 9 10 O O O O O Eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74768 -0.71678 1 1 C 1S 0.30818 0.26574 0.10561 0.14542 -0.19175 2 1PX 0.08558 -0.18385 -0.14763 -0.00134 0.05210 3 1PY -0.16064 0.08743 0.17028 -0.11663 0.12762 4 1PZ 0.04250 -0.09415 -0.07204 -0.00370 0.02524 5 2 C 1S 0.26833 -0.20911 -0.29716 -0.04865 0.12729 6 1PX -0.17806 -0.11896 -0.02565 -0.16424 0.19338 7 1PY -0.03351 -0.05227 0.20078 -0.04619 0.03842 8 1PZ -0.08746 -0.06514 -0.00811 -0.09062 0.09387 9 3 C 1S -0.15307 -0.16657 0.20026 -0.16264 0.13014 10 1PX -0.14889 0.23833 -0.02316 0.05170 -0.10684 11 1PY 0.04239 -0.03093 0.31806 0.09736 -0.10791 12 1PZ -0.06095 0.10572 0.00153 0.00069 -0.07649 13 4 C 1S 0.10516 -0.20158 0.22712 0.13988 -0.15582 14 1PX 0.14445 0.18321 0.10340 -0.08942 0.12489 15 1PY 0.13546 0.11249 -0.28260 0.08298 -0.06003 16 1PZ 0.06292 0.08340 0.06117 -0.03754 0.06831 17 5 C 1S -0.29641 -0.17196 -0.28256 0.08112 -0.10914 18 1PX 0.14321 -0.15738 0.06830 0.15536 -0.19428 19 1PY 0.05003 -0.02313 -0.18795 0.05889 -0.06537 20 1PZ 0.07045 -0.08486 0.03764 0.08279 -0.10092 21 6 C 1S -0.25336 0.30970 0.09791 -0.16779 0.18872 22 1PX -0.03508 -0.12679 -0.06211 0.05788 -0.07495 23 1PY -0.20858 -0.13696 -0.22855 -0.06904 0.10495 24 1PZ -0.01930 -0.06664 -0.03098 0.02952 -0.03900 25 7 H 1S 0.15553 0.17755 0.05646 0.11269 -0.16630 26 8 H 1S 0.11189 -0.08052 -0.25494 -0.02144 0.06552 27 9 H 1S -0.12273 -0.06708 -0.24894 0.04957 -0.06184 28 10 H 1S -0.12188 0.19839 0.04967 -0.12428 0.15276 29 11 O 1S 0.05048 -0.04618 -0.03670 -0.41141 -0.30349 30 1PX -0.03125 -0.04679 0.00923 0.08625 0.05601 31 1PY 0.03601 0.02008 -0.03591 -0.24659 -0.16212 32 1PZ 0.03225 0.06667 -0.02040 -0.03958 0.01669 33 12 S 1S -0.03712 0.01418 0.00795 0.41390 0.31699 34 1PX 0.04399 -0.04527 0.00498 -0.07480 -0.00702 35 1PY 0.01865 -0.04691 0.01637 -0.03753 -0.00532 36 1PZ -0.01788 0.06679 -0.02190 0.00015 -0.04347 37 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 38 1D+1 0.00512 -0.00717 0.00103 -0.00661 -0.00163 39 1D-1 0.00400 0.00233 0.00041 -0.00336 0.00608 40 1D+2 0.00530 0.00477 0.00184 -0.00833 0.00241 41 1D-2 -0.00601 0.00887 -0.00420 0.00764 0.00220 42 13 O 1S 0.06765 -0.04548 0.00982 -0.41212 -0.29642 43 1PX 0.00663 -0.01564 0.00521 -0.19165 -0.15645 44 1PY 0.00847 -0.01254 0.00732 0.05157 0.06850 45 1PZ -0.00957 0.02529 -0.01154 -0.04639 -0.07754 46 14 C 1S -0.32727 0.32718 -0.16772 0.10095 -0.24096 47 1PX 0.03949 0.09165 -0.07833 0.16433 -0.11440 48 1PY 0.00042 0.01057 0.15467 0.00905 0.03073 49 1PZ 0.01144 0.05288 -0.03179 0.01546 -0.11703 50 15 H 1S -0.12879 0.21034 -0.07593 0.10790 -0.17718 51 16 H 1S -0.14468 0.15787 -0.17706 0.06746 -0.15043 52 17 C 1S 0.37825 0.26296 -0.15398 -0.11640 0.20958 53 1PX -0.01653 0.09880 -0.03096 -0.14315 0.11433 54 1PY 0.00058 0.04045 -0.18318 -0.06416 0.09305 55 1PZ -0.00077 0.05376 0.00329 -0.01967 0.09785 56 18 H 1S 0.17367 0.12866 -0.17568 -0.08342 0.13063 57 19 H 1S 0.16105 0.18874 -0.07485 -0.11662 0.17107 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56143 -0.54490 1 1 C 1S -0.03268 -0.03111 -0.18268 -0.00430 -0.02846 2 1PX 0.27511 0.12700 0.11000 0.00954 -0.16911 3 1PY 0.18980 -0.27659 0.12773 -0.00340 -0.10033 4 1PZ 0.14156 0.06500 0.05647 0.09730 -0.02897 5 2 C 1S -0.00753 0.07969 0.17719 0.00429 0.00152 6 1PX -0.12529 -0.20476 0.06596 -0.09691 0.06572 7 1PY 0.25011 -0.18298 -0.20865 -0.02380 -0.07553 8 1PZ -0.05735 -0.09880 0.03364 0.08263 0.11039 9 3 C 1S -0.10298 -0.02736 -0.21074 -0.00371 0.03516 10 1PX -0.15026 0.07586 -0.14922 -0.06076 -0.17255 11 1PY 0.07303 0.27014 0.03602 0.01851 0.08694 12 1PZ -0.06405 0.05657 -0.06078 0.23566 0.05449 13 4 C 1S -0.09592 -0.01553 0.21242 0.01724 0.06752 14 1PX -0.11853 0.18830 0.11587 -0.07692 -0.14040 15 1PY -0.14141 -0.20251 0.13186 0.00400 -0.14862 16 1PZ -0.05576 0.10832 0.04897 0.23943 0.02309 17 5 C 1S -0.00205 0.07565 -0.17456 -0.00560 0.01401 18 1PX -0.00475 -0.25134 0.03362 -0.08439 0.05747 19 1PY -0.27969 0.06210 -0.22375 -0.04683 0.00837 20 1PZ -0.00073 -0.12398 0.01621 0.08636 0.08614 21 6 C 1S -0.04184 -0.02307 0.19246 0.01161 -0.01725 22 1PX 0.32494 0.00225 -0.13979 0.00291 -0.14056 23 1PY -0.04234 0.31658 0.03665 0.02901 0.02777 24 1PZ 0.16625 0.00457 -0.07110 0.09379 -0.02222 25 7 H 1S -0.25360 0.03097 -0.21562 -0.02956 0.12425 26 8 H 1S -0.17877 0.11329 0.24417 0.01027 0.07235 27 9 H 1S -0.17838 0.10809 -0.25044 -0.03104 0.00012 28 10 H 1S -0.25657 0.03837 0.20744 -0.01922 0.09052 29 11 O 1S 0.01704 -0.02841 0.01987 -0.12508 0.22128 30 1PX -0.02627 -0.04991 -0.03861 0.42066 0.07957 31 1PY 0.04990 -0.03385 -0.02351 -0.08980 0.47024 32 1PZ 0.11509 0.14720 -0.01702 -0.27902 0.06456 33 12 S 1S -0.00362 -0.03351 -0.02012 -0.07739 -0.01228 34 1PX -0.01562 -0.05017 -0.02919 0.20614 0.31397 35 1PY -0.03575 0.00329 -0.01835 0.30805 -0.12388 36 1PZ 0.10652 0.12518 0.02461 -0.27355 0.02492 37 1D 0 0.01297 0.00984 0.00221 -0.01956 0.00902 38 1D+1 -0.00110 -0.00387 0.00299 -0.01029 0.02041 39 1D-1 0.00620 0.01344 -0.00595 -0.00225 -0.00238 40 1D+2 0.00129 0.00339 -0.00630 -0.03316 0.04814 41 1D-2 0.00734 -0.00049 -0.00743 0.03784 0.02842 42 13 O 1S -0.03603 0.03205 0.02086 0.06365 -0.31546 43 1PX -0.04662 0.01052 0.00248 0.27853 -0.38452 44 1PY -0.00605 -0.00703 -0.03697 0.20118 0.17799 45 1PZ 0.05933 0.09076 0.04093 -0.17357 -0.19011 46 14 C 1S 0.07089 -0.06153 0.02578 0.06328 -0.01154 47 1PX 0.25878 0.06936 0.28166 -0.06729 0.09035 48 1PY -0.00764 0.30593 -0.17535 0.00296 -0.04039 49 1PZ 0.12400 0.06833 0.11830 0.26259 0.15585 50 15 H 1S 0.18725 0.13680 0.10474 0.11343 0.08607 51 16 H 1S 0.07758 -0.20235 0.17715 0.01971 0.04163 52 17 C 1S 0.05902 -0.05716 -0.02329 0.05253 -0.03553 53 1PX 0.23431 0.18036 -0.20859 -0.08212 0.13008 54 1PY 0.11900 -0.26779 -0.27718 0.01643 0.03440 55 1PZ 0.09847 0.13155 -0.08000 0.24781 0.06097 56 18 H 1S 0.06891 -0.22919 -0.17240 -0.00517 -0.01017 57 19 H 1S 0.18783 0.15701 -0.12322 0.08736 0.08496 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 1 1 C 1S -0.02332 0.02695 0.03762 -0.05881 0.00800 2 1PX -0.20302 0.22858 0.12245 0.10160 -0.11268 3 1PY 0.01521 0.07472 0.17687 -0.02858 0.30330 4 1PZ -0.07571 0.13369 0.05223 0.03696 0.10511 5 2 C 1S 0.02206 0.06662 0.00120 0.05271 0.06196 6 1PX 0.19078 -0.11509 -0.05725 -0.08158 0.08321 7 1PY -0.00750 0.43539 -0.00570 -0.11330 -0.10039 8 1PZ 0.12510 -0.02570 -0.03857 -0.04610 0.20997 9 3 C 1S 0.02186 0.05036 -0.03270 0.02937 -0.03621 10 1PX -0.19942 -0.19951 0.21613 0.09591 -0.00935 11 1PY -0.03164 -0.01132 -0.16552 0.11224 -0.15908 12 1PZ -0.06484 -0.05145 0.09515 0.05434 0.16805 13 4 C 1S 0.02508 -0.03890 -0.03186 -0.00671 -0.05852 14 1PX -0.20675 0.13895 0.14168 -0.08176 -0.13449 15 1PY -0.06148 0.03757 0.26098 -0.05182 0.17104 16 1PZ -0.04441 0.09124 0.04446 -0.11529 0.11263 17 5 C 1S 0.02204 -0.06570 -0.00337 -0.07175 0.04170 18 1PX 0.15990 -0.05984 -0.04447 0.07653 0.06103 19 1PY 0.09061 0.44767 -0.00637 -0.10640 0.13163 20 1PZ 0.11880 -0.02121 -0.03984 -0.00672 0.19119 21 6 C 1S -0.02296 -0.03170 0.03747 0.05230 0.02150 22 1PX -0.17127 -0.28861 0.16323 -0.09461 -0.01676 23 1PY -0.10722 -0.03478 -0.10619 0.05680 -0.30628 24 1PZ -0.05839 -0.13631 0.06918 -0.07940 0.14950 25 7 H 1S 0.10240 -0.16873 -0.14375 -0.08173 -0.11744 26 8 H 1S 0.05583 -0.28768 -0.01038 0.08337 0.13063 27 9 H 1S 0.04865 0.29750 -0.00161 -0.11610 0.09891 28 10 H 1S 0.09384 0.19811 -0.12677 0.12682 -0.08604 29 11 O 1S -0.16466 0.02508 0.01458 -0.00389 0.05784 30 1PX 0.19813 0.01105 0.20884 0.02430 -0.17647 31 1PY -0.20206 0.03683 0.17317 0.03470 -0.02626 32 1PZ 0.33167 -0.03081 0.28043 -0.05406 -0.05897 33 12 S 1S -0.08458 -0.01278 -0.09971 -0.00939 0.04066 34 1PX -0.06189 0.02723 0.21434 0.00933 -0.10212 35 1PY 0.22073 -0.00728 0.14126 0.03340 -0.15839 36 1PZ 0.34461 0.01227 0.26333 0.04903 -0.03996 37 1D 0 0.02517 0.00339 0.01996 0.01326 -0.00743 38 1D+1 0.00736 0.00589 0.02285 0.00838 -0.00143 39 1D-1 0.03561 -0.00642 0.02984 -0.00827 -0.01530 40 1D+2 -0.04124 0.00032 0.02527 0.00630 -0.00605 41 1D-2 0.03916 0.00125 0.06341 0.01591 -0.05733 42 13 O 1S 0.08908 -0.02421 -0.14032 -0.00529 0.01100 43 1PX 0.13381 -0.03732 -0.13288 -0.00409 -0.10336 44 1PY 0.13576 0.01138 0.36552 0.06515 -0.26208 45 1PZ 0.40533 0.00900 0.15463 0.07327 -0.04531 46 14 C 1S -0.04931 0.01751 0.00553 0.03640 -0.03574 47 1PX 0.14355 0.15053 -0.23122 0.02177 -0.04187 48 1PY 0.00270 0.00556 0.08248 0.42862 0.35503 49 1PZ 0.06601 0.12164 -0.08417 0.12045 0.14595 50 15 H 1S 0.08125 0.12169 -0.09423 0.22141 0.17231 51 16 H 1S -0.00231 0.02403 -0.09947 -0.26704 -0.26894 52 17 C 1S -0.02899 -0.02076 -0.01278 -0.02966 -0.03302 53 1PX 0.12111 -0.11882 -0.16005 -0.17492 0.02605 54 1PY 0.07105 -0.04013 -0.19327 0.42931 -0.11915 55 1PZ 0.10508 -0.05697 -0.09978 -0.26521 0.13858 56 18 H 1S 0.00418 -0.01016 -0.11658 0.35522 -0.13449 57 19 H 1S 0.11017 -0.09506 -0.11405 -0.27054 0.09136 21 22 23 24 25 O O O O O Eigenvalues -- -0.48165 -0.45781 -0.44368 -0.43622 -0.42761 1 1 C 1S 0.00769 0.02965 0.00486 0.01692 -0.00620 2 1PX -0.10785 -0.27348 0.08994 -0.02544 0.01670 3 1PY -0.15888 -0.04005 0.02187 0.30215 -0.04334 4 1PZ 0.29502 -0.12303 -0.25722 0.06165 0.02583 5 2 C 1S -0.04253 0.00913 0.00406 -0.02363 0.00197 6 1PX -0.21460 0.27121 0.14790 -0.06139 -0.02137 7 1PY 0.06235 0.09367 -0.01137 -0.31832 0.04182 8 1PZ 0.22213 0.18795 -0.20587 0.01896 -0.00892 9 3 C 1S 0.03787 0.05386 0.01222 0.00549 -0.01499 10 1PX -0.07122 -0.27061 0.02496 0.03320 0.02917 11 1PY 0.00978 -0.07304 0.01607 0.36166 -0.06472 12 1PZ 0.21223 -0.05701 -0.09287 0.02029 -0.01198 13 4 C 1S 0.01852 -0.06403 0.00564 0.01659 -0.00820 14 1PX -0.05926 0.29422 0.00140 0.14404 -0.08587 15 1PY 0.00137 0.02058 0.00608 -0.33080 0.04503 16 1PZ 0.28381 0.05593 0.14448 0.07580 -0.03824 17 5 C 1S -0.03159 -0.00256 -0.00447 -0.01520 0.01767 18 1PX -0.24002 -0.26192 -0.01343 -0.13267 0.06609 19 1PY -0.11456 -0.01798 0.01552 0.26988 -0.04039 20 1PZ 0.21781 -0.21419 -0.10052 -0.01803 0.06279 21 6 C 1S -0.00072 -0.02942 0.00120 0.01654 -0.00455 22 1PX -0.11177 0.29576 0.13527 0.05918 -0.06690 23 1PY 0.17365 0.04826 -0.01368 -0.28569 0.03151 24 1PZ 0.30575 0.09934 -0.15148 0.10406 -0.00089 25 7 H 1S 0.06457 0.23268 0.01422 -0.16631 0.00334 26 8 H 1S -0.08617 -0.00695 0.01873 0.24479 -0.03930 27 9 H 1S -0.08705 0.04105 0.02035 0.25065 -0.04250 28 10 H 1S 0.00460 -0.25185 -0.04457 -0.13511 0.05474 29 11 O 1S 0.03708 -0.01444 0.05361 -0.00930 0.00347 30 1PX -0.02644 -0.11546 0.39741 -0.04706 -0.44633 31 1PY -0.04234 -0.04147 0.16359 0.00989 0.00279 32 1PZ 0.03250 -0.07095 -0.37996 -0.08737 -0.51523 33 12 S 1S 0.00296 -0.01125 -0.01795 0.00772 0.00308 34 1PX -0.09537 0.01158 -0.00031 -0.00710 -0.04668 35 1PY -0.09183 0.04027 -0.07107 0.02439 0.05026 36 1PZ 0.17114 -0.00185 0.05487 0.00540 -0.01194 37 1D 0 0.00794 0.00360 0.03125 0.01096 0.03940 38 1D+1 0.03646 0.01698 0.06055 0.02043 0.10760 39 1D-1 -0.02117 -0.00884 -0.08743 -0.01399 -0.08243 40 1D+2 -0.03759 0.02599 -0.10871 0.01877 0.12381 41 1D-2 -0.03402 -0.00732 0.01670 0.01916 0.02591 42 13 O 1S -0.00414 -0.00582 -0.00711 0.00193 -0.00334 43 1PX -0.19616 -0.00457 -0.23701 0.00849 -0.07394 44 1PY -0.19312 0.11355 -0.32136 0.12422 0.52284 45 1PZ 0.29189 0.03269 0.41193 0.09762 0.36473 46 14 C 1S -0.02395 -0.05174 -0.01367 -0.02078 0.00823 47 1PX -0.10970 0.19434 0.05717 0.05889 -0.03009 48 1PY -0.16202 0.06818 0.04881 -0.19294 0.01673 49 1PZ -0.03721 0.22962 -0.06895 -0.07027 -0.02709 50 15 H 1S -0.14483 0.18615 0.01165 -0.11210 -0.00511 51 16 H 1S 0.08265 -0.04249 -0.03077 0.15779 -0.01816 52 17 C 1S 0.01491 0.04255 0.02820 -0.02434 0.01000 53 1PX -0.19522 -0.17650 -0.12808 0.02837 0.08279 54 1PY 0.11361 -0.04570 0.02188 0.15770 -0.05376 55 1PZ 0.01106 -0.19479 0.22479 -0.05629 0.10282 56 18 H 1S 0.10329 0.04800 -0.00534 0.13768 -0.06905 57 19 H 1S -0.13100 -0.17143 0.03874 -0.06609 0.10739 26 27 28 29 30 O O O O V Eigenvalues -- -0.40141 -0.38039 -0.34387 -0.31284 -0.03882 1 1 C 1S 0.00472 -0.00096 0.00125 0.00351 -0.00090 2 1PX 0.09097 -0.18642 0.05144 0.10492 -0.16606 3 1PY 0.00967 -0.00534 -0.00099 0.00055 -0.00025 4 1PZ -0.08265 0.38883 -0.10037 -0.18550 0.32852 5 2 C 1S -0.02632 -0.00080 -0.00238 -0.01018 -0.00686 6 1PX -0.12436 -0.21397 -0.03652 0.12674 0.11755 7 1PY -0.03927 0.00088 0.00085 -0.00386 -0.00752 8 1PZ 0.08907 0.40937 0.07074 -0.29411 -0.25706 9 3 C 1S 0.01904 -0.01212 0.00282 0.00183 0.00881 10 1PX -0.11297 0.02281 -0.11893 -0.03545 0.14356 11 1PY 0.01323 -0.02467 -0.00616 -0.02303 0.03556 12 1PZ 0.40004 -0.02485 0.23587 0.13846 -0.30680 13 4 C 1S 0.01113 -0.00681 0.01091 0.00228 0.00392 14 1PX -0.02532 0.17644 -0.12864 0.10679 0.02706 15 1PY -0.04150 0.01007 0.01661 -0.01941 -0.02026 16 1PZ -0.01044 -0.39717 0.28103 -0.22579 -0.05687 17 5 C 1S 0.00514 0.01403 -0.00592 0.00964 -0.01173 18 1PX 0.19798 0.17165 0.04401 -0.11279 0.13346 19 1PY 0.00629 -0.00501 -0.00204 0.00151 0.00335 20 1PZ -0.31462 -0.25947 -0.10958 0.25773 -0.29818 21 6 C 1S 0.00231 -0.00222 0.00225 -0.00211 0.00084 22 1PX 0.17079 0.00442 0.12927 -0.14578 -0.07862 23 1PY -0.01217 -0.00174 0.00528 -0.00449 -0.00065 24 1PZ -0.38766 -0.04539 -0.24148 0.27036 0.15779 25 7 H 1S -0.03490 -0.00373 0.00097 -0.00703 -0.00169 26 8 H 1S 0.00526 -0.00495 -0.00194 -0.00607 0.00531 27 9 H 1S 0.00538 -0.00470 -0.00277 0.00242 0.00490 28 10 H 1S 0.01906 0.01376 -0.00313 0.00550 -0.00275 29 11 O 1S -0.02035 -0.03965 0.03156 -0.05815 0.05846 30 1PX -0.15547 0.26527 -0.08115 0.04403 -0.08515 31 1PY -0.25779 0.18534 0.35934 0.11417 -0.01044 32 1PZ 0.04789 -0.16898 0.18346 0.03094 0.22178 33 12 S 1S -0.11962 0.12787 0.41753 0.20182 0.04552 34 1PX 0.04676 -0.00494 -0.20050 0.00779 0.01607 35 1PY 0.05961 -0.00539 -0.21280 0.01228 -0.09684 36 1PZ 0.04137 -0.09594 -0.09173 -0.18778 -0.21238 37 1D 0 -0.05162 0.05515 0.13291 0.06884 0.02306 38 1D+1 0.04965 0.00684 -0.05787 0.02147 0.01748 39 1D-1 -0.01081 -0.02674 0.06749 0.01062 0.05560 40 1D+2 -0.00720 -0.06187 0.02529 -0.04245 0.00992 41 1D-2 -0.13334 0.08911 0.22559 0.06902 0.00364 42 13 O 1S -0.01977 0.01284 0.01948 0.00117 0.00009 43 1PX -0.25638 0.06503 0.39793 0.04470 -0.02343 44 1PY -0.10152 -0.12020 0.11010 -0.10971 0.04285 45 1PZ 0.05983 0.20129 0.13838 0.25340 0.12610 46 14 C 1S -0.04125 0.00246 -0.02513 -0.05609 -0.03589 47 1PX -0.27824 0.00616 -0.01741 -0.24854 -0.17349 48 1PY -0.16781 0.01401 -0.01425 -0.11406 -0.06728 49 1PZ 0.36022 -0.03876 -0.00496 0.41450 0.31060 50 15 H 1S -0.04658 -0.00325 -0.03992 0.01596 0.04669 51 16 H 1S 0.06075 -0.00921 -0.00497 0.01850 0.00755 52 17 C 1S -0.00427 0.02735 -0.02841 0.01964 -0.03277 53 1PX 0.04164 0.17328 -0.09121 0.22337 -0.28205 54 1PY 0.02157 -0.10237 0.02783 -0.09547 0.10661 55 1PZ -0.01104 -0.15676 0.07530 -0.31412 0.40017 56 18 H 1S 0.01435 -0.05071 0.00156 -0.01566 -0.00239 57 19 H 1S 0.01040 0.06909 -0.04555 0.01155 -0.01238 31 32 33 34 35 V V V V V Eigenvalues -- -0.01312 0.02282 0.03064 0.04073 0.08866 1 1 C 1S -0.00020 0.00039 0.00017 0.00001 0.00102 2 1PX 0.01079 -0.15001 -0.02321 0.18118 -0.14604 3 1PY -0.00059 -0.00189 -0.00159 0.00043 -0.00208 4 1PZ -0.02040 0.30217 0.05131 -0.36056 0.29645 5 2 C 1S -0.00768 0.00602 0.01374 -0.00431 0.00006 6 1PX 0.05793 0.14733 0.14438 -0.11473 0.14684 7 1PY -0.00700 0.00723 0.01512 -0.00584 0.00103 8 1PZ -0.13776 -0.27807 -0.24807 0.21831 -0.28898 9 3 C 1S 0.00429 -0.00745 0.00390 0.03138 0.03887 10 1PX -0.11712 0.01686 -0.17353 -0.06107 -0.14918 11 1PY -0.00098 -0.01474 -0.01774 0.01296 0.00711 12 1PZ 0.21354 -0.00593 0.40295 0.14112 0.35354 13 4 C 1S -0.00716 0.01281 -0.00243 -0.02678 -0.03665 14 1PX 0.10930 -0.13853 -0.05618 0.10717 0.15053 15 1PY -0.00809 0.00476 0.02269 -0.00517 -0.00249 16 1PZ -0.22035 0.29356 0.13371 -0.25191 -0.34159 17 5 C 1S -0.00099 0.00462 0.01003 -0.00160 0.00416 18 1PX 0.08947 0.09130 0.21573 0.06383 -0.15460 19 1PY -0.00016 -0.00221 -0.00482 -0.00076 0.00004 20 1PZ -0.17808 -0.15989 -0.38259 -0.13007 0.30790 21 6 C 1S 0.00034 0.00006 0.00060 0.00019 -0.00116 22 1PX -0.12302 0.01050 -0.16224 -0.14997 0.15113 23 1PY -0.00210 0.00082 0.00088 -0.00239 -0.00098 24 1PZ 0.24186 -0.01954 0.32246 0.29431 -0.30050 25 7 H 1S -0.00222 0.00186 0.00443 -0.00181 0.00028 26 8 H 1S 0.00046 -0.00495 -0.00496 0.00418 0.00122 27 9 H 1S 0.00101 0.00028 -0.00376 -0.00061 -0.00474 28 10 H 1S -0.00027 0.00225 0.00389 -0.00066 0.00104 29 11 O 1S 0.01519 -0.10475 0.02625 -0.01476 0.07774 30 1PX 0.10328 -0.24187 0.11827 -0.26219 -0.04728 31 1PY 0.07331 0.13667 -0.10467 0.04228 -0.13902 32 1PZ -0.26751 -0.14307 0.08243 0.07060 0.00817 33 12 S 1S 0.03733 0.13275 -0.11169 0.08316 -0.00631 34 1PX -0.26092 0.30460 -0.06373 0.37496 0.26843 35 1PY -0.16079 0.40339 -0.10831 0.24431 -0.17875 36 1PZ 0.60916 0.26490 -0.28761 -0.03753 -0.01164 37 1D 0 -0.04808 0.09849 -0.04144 0.10543 0.01185 38 1D+1 -0.03576 -0.08010 0.04182 -0.07361 -0.06405 39 1D-1 -0.01841 -0.03597 -0.00561 0.01087 0.02781 40 1D+2 0.00999 0.00283 -0.01060 -0.01120 -0.11273 41 1D-2 0.03544 0.06335 -0.04916 0.04725 0.00772 42 13 O 1S -0.00707 -0.07927 0.04490 -0.07743 -0.07741 43 1PX 0.16002 0.13093 -0.11691 0.08121 0.12031 44 1PY 0.06129 -0.30097 0.12170 -0.20911 0.00149 45 1PZ -0.30026 -0.03913 0.07799 0.09988 0.08429 46 14 C 1S -0.05245 -0.00045 0.05350 0.03136 0.02047 47 1PX -0.09112 0.00160 0.20606 0.10187 0.12234 48 1PY -0.05309 -0.00745 0.08926 0.04014 0.04771 49 1PZ 0.11995 -0.02697 -0.30900 -0.16335 -0.16519 50 15 H 1S -0.05479 -0.00593 -0.02605 -0.00941 -0.03339 51 16 H 1S -0.00692 0.00674 -0.00337 0.01270 0.00261 52 17 C 1S 0.00109 -0.00182 0.00827 -0.01672 0.01083 53 1PX -0.09753 0.13754 0.11771 -0.21410 -0.12480 54 1PY 0.02979 -0.04480 -0.03746 0.06889 0.03301 55 1PZ 0.14874 -0.18830 -0.15931 0.29121 0.15303 56 18 H 1S -0.00948 0.00859 0.00751 -0.02119 -0.02145 57 19 H 1S 0.02641 -0.01575 -0.00222 0.00199 0.01954 36 37 38 39 40 V V V V V Eigenvalues -- 0.10092 0.13864 0.14011 0.15606 0.16549 1 1 C 1S -0.00070 0.08264 0.01535 -0.17467 0.15483 2 1PX -0.05001 -0.07376 0.13682 0.05340 -0.18536 3 1PY 0.00415 0.28743 0.02804 -0.35425 0.33239 4 1PZ 0.09365 -0.04116 0.06213 0.02308 -0.08906 5 2 C 1S 0.00367 0.07667 0.16530 -0.10142 -0.14435 6 1PX 0.05529 0.04080 0.32316 -0.08953 -0.30064 7 1PY 0.00744 0.20313 0.23408 -0.13351 -0.11262 8 1PZ -0.10318 0.02881 0.18017 -0.04274 -0.15681 9 3 C 1S 0.00925 0.07798 -0.17455 0.41204 0.24060 10 1PX -0.08861 -0.00223 0.35915 -0.13169 -0.15347 11 1PY 0.02649 0.49386 0.17884 0.25568 -0.19543 12 1PZ 0.16522 -0.00154 0.16004 -0.09031 -0.08581 13 4 C 1S -0.02539 -0.04190 -0.08061 -0.34409 -0.18132 14 1PX 0.06720 -0.18989 0.37543 0.10411 0.24880 15 1PY 0.01567 0.45524 -0.01755 0.36474 -0.04215 16 1PZ -0.18104 -0.08618 0.16451 0.07960 0.12959 17 5 C 1S -0.00383 -0.09969 0.14707 0.11643 0.14996 18 1PX -0.06501 -0.13263 0.33907 0.16007 0.32435 19 1PY 0.00414 0.18520 -0.03931 -0.06384 0.08783 20 1PZ 0.10865 -0.07787 0.18681 0.07699 0.16824 21 6 C 1S -0.00151 -0.07140 -0.00476 0.18585 -0.12491 22 1PX 0.04751 -0.03792 0.10431 0.10795 0.03809 23 1PY 0.00365 0.29913 0.07022 -0.33082 0.40285 24 1PZ -0.09678 -0.01118 0.04867 0.05686 0.01903 25 7 H 1S 0.00264 0.08206 0.17109 -0.06275 -0.08013 26 8 H 1S 0.00652 0.19647 0.00629 -0.03328 0.11716 27 9 H 1S -0.00584 -0.19546 -0.00579 0.00868 -0.16224 28 10 H 1S -0.00248 -0.08971 0.14993 0.07672 0.05599 29 11 O 1S -0.14983 0.00298 -0.00036 -0.00105 -0.00139 30 1PX -0.01762 -0.00107 0.00014 0.00416 0.00195 31 1PY 0.31750 -0.01135 0.00484 -0.00169 0.00285 32 1PZ 0.10775 -0.00695 -0.00005 -0.00373 0.00133 33 12 S 1S 0.00342 0.00130 0.00213 0.00133 0.00012 34 1PX -0.43941 0.01564 -0.00179 -0.00248 -0.00638 35 1PY 0.50924 -0.01621 0.00054 -0.00465 0.00399 36 1PZ -0.12955 0.00695 0.00720 0.00347 -0.00123 37 1D 0 0.04292 -0.00458 0.00036 -0.00320 0.00104 38 1D+1 0.10773 -0.00471 -0.00079 0.00158 0.00317 39 1D-1 -0.05577 0.00241 0.00067 -0.00018 -0.00124 40 1D+2 0.28117 -0.00975 0.00250 -0.00360 0.00150 41 1D-2 0.00628 -0.00322 0.00143 -0.00235 0.00065 42 13 O 1S 0.15824 -0.00579 -0.00027 -0.00068 0.00162 43 1PX -0.28685 0.01015 0.00170 0.00322 -0.00178 44 1PY -0.06271 0.00153 -0.00043 0.00239 0.00029 45 1PZ -0.11597 0.00493 -0.00154 -0.00110 -0.00272 46 14 C 1S 0.01724 0.02593 -0.06192 -0.09168 -0.06278 47 1PX 0.05563 -0.07655 0.13129 0.07258 0.05679 48 1PY 0.02175 0.08273 0.00104 0.00724 -0.06388 49 1PZ -0.07188 0.01788 0.09884 0.04930 -0.00878 50 15 H 1S -0.02228 -0.07788 -0.13359 -0.00515 0.09197 51 16 H 1S 0.02315 0.13699 0.04180 0.10559 -0.04335 52 17 C 1S -0.01268 -0.05249 -0.09636 0.03608 0.03012 53 1PX -0.12177 0.05043 0.14992 0.03466 0.04719 54 1PY 0.03926 0.13333 0.08745 0.07195 -0.01668 55 1PZ 0.14490 -0.05300 0.11260 -0.02829 0.04758 56 18 H 1S -0.02665 -0.14079 0.06388 -0.13385 0.02252 57 19 H 1S -0.00020 0.10194 -0.12545 -0.02207 -0.11597 41 42 43 44 45 V V V V V Eigenvalues -- 0.17958 0.18550 0.18986 0.20314 0.20568 1 1 C 1S 0.23082 0.23806 -0.02634 0.42721 0.06659 2 1PX 0.23748 0.07447 0.32301 0.10361 -0.08311 3 1PY -0.05799 0.03046 0.10136 -0.14519 0.00541 4 1PZ 0.11941 0.03247 0.16252 0.05408 -0.04143 5 2 C 1S -0.21025 -0.10101 -0.25434 -0.21375 -0.00388 6 1PX 0.16765 0.13578 0.11614 0.29625 0.00998 7 1PY -0.24492 0.00500 -0.04278 -0.14102 0.14669 8 1PZ 0.08387 0.08004 0.05399 0.14038 0.00472 9 3 C 1S 0.25447 0.23536 -0.06411 -0.16261 -0.06847 10 1PX 0.17404 0.30991 -0.16938 -0.26802 0.03767 11 1PY -0.19459 0.02592 0.06486 0.08951 0.05172 12 1PZ 0.06436 0.10121 -0.07194 -0.10051 0.03424 13 4 C 1S 0.29876 -0.29065 -0.21838 0.05370 -0.04985 14 1PX 0.00067 -0.27633 -0.17543 0.09308 0.16948 15 1PY 0.15223 -0.15091 -0.14848 0.07430 -0.02391 16 1PZ -0.01999 -0.08164 -0.05685 0.02219 0.10301 17 5 C 1S -0.21172 0.19584 -0.24011 0.18109 0.14865 18 1PX -0.04254 -0.12138 0.16007 -0.11385 -0.00441 19 1PY 0.22999 -0.09394 0.08375 -0.00547 -0.25938 20 1PZ -0.02002 -0.07719 0.07590 -0.05358 -0.00221 21 6 C 1S 0.13037 -0.24360 0.00389 -0.24034 -0.23821 22 1PX 0.13585 -0.16725 0.29615 -0.00261 -0.04979 23 1PY 0.14391 -0.03205 0.10251 -0.04348 -0.07832 24 1PZ 0.06917 -0.07819 0.15310 -0.00313 -0.02550 25 7 H 1S -0.01811 -0.11568 0.35040 -0.31990 -0.11231 26 8 H 1S -0.12272 0.06090 0.13441 -0.03566 0.13593 27 9 H 1S -0.07104 -0.09833 0.14120 -0.15461 0.11544 28 10 H 1S 0.00903 0.03680 0.30073 0.20531 0.15253 29 11 O 1S -0.00194 -0.00067 0.00046 0.00112 -0.00059 30 1PX -0.00909 0.01033 0.00552 0.00008 -0.00513 31 1PY 0.00228 0.00407 -0.00089 -0.00235 0.00040 32 1PZ 0.00458 -0.00390 -0.00317 -0.00095 0.00101 33 12 S 1S 0.00258 0.00054 -0.00254 -0.00129 -0.00104 34 1PX -0.01106 -0.01171 0.00241 0.00700 -0.00190 35 1PY 0.00428 -0.00235 -0.00248 -0.00009 -0.00169 36 1PZ 0.00067 0.00613 -0.00186 -0.00093 -0.00312 37 1D 0 0.00353 -0.00169 -0.00182 -0.00160 0.00075 38 1D+1 0.00753 0.00579 -0.00081 -0.00512 0.00555 39 1D-1 -0.00035 -0.00371 0.00188 0.00169 0.00814 40 1D+2 0.00370 -0.00327 -0.00206 0.00010 0.00223 41 1D-2 -0.00477 0.00139 0.00308 0.00099 -0.00117 42 13 O 1S 0.00144 0.00178 -0.00005 -0.00106 -0.00018 43 1PX 0.00164 0.00062 -0.00153 -0.00075 0.00099 44 1PY 0.00060 0.00376 0.00010 -0.00129 -0.00072 45 1PZ -0.00510 -0.00541 0.00059 0.00281 -0.00202 46 14 C 1S -0.18586 -0.16206 0.04650 0.09837 -0.08900 47 1PX 0.25080 0.31479 -0.16760 -0.25179 -0.11653 48 1PY -0.19746 -0.05861 0.03557 0.12157 -0.19937 49 1PZ 0.05114 0.16011 -0.08558 -0.10763 -0.14384 50 15 H 1S 0.09267 -0.12606 0.08947 0.07516 0.29400 51 16 H 1S -0.12973 0.00356 0.02879 0.09222 -0.11190 52 17 C 1S -0.20785 0.27140 0.13996 0.01956 -0.16860 53 1PX 0.06355 -0.20794 -0.21399 0.16767 -0.27470 54 1PY 0.22621 -0.24743 -0.16959 0.02678 0.25475 55 1PZ -0.02694 -0.08383 -0.10863 0.11672 -0.25944 56 18 H 1S -0.06503 -0.01872 -0.01434 0.02329 -0.20666 57 19 H 1S 0.18401 -0.03747 0.08116 -0.20171 0.47955 46 47 48 49 50 V V V V V Eigenvalues -- 0.20984 0.21087 0.21236 0.21969 0.22123 1 1 C 1S 0.03749 0.05356 -0.18747 -0.18329 -0.07093 2 1PX 0.01423 -0.01807 0.20952 0.14607 -0.14679 3 1PY 0.06226 -0.06174 0.09934 0.22094 -0.26049 4 1PZ 0.00805 -0.00786 0.10674 0.07392 -0.07457 5 2 C 1S -0.19036 -0.16214 -0.10212 -0.05771 -0.13884 6 1PX -0.07664 -0.03482 -0.02553 -0.13050 -0.10559 7 1PY 0.12733 0.16293 0.09198 -0.11519 0.37738 8 1PZ -0.03897 -0.01975 -0.01772 -0.06501 -0.05095 9 3 C 1S 0.08209 0.10789 0.04199 0.06760 -0.07100 10 1PX 0.01379 0.02027 0.01117 -0.06377 0.06161 11 1PY -0.11338 0.01798 0.05115 -0.19880 -0.11791 12 1PZ -0.00466 0.01698 0.03398 -0.05487 0.02193 13 4 C 1S 0.16087 0.01152 0.03129 0.14926 0.10705 14 1PX 0.00531 -0.00130 0.01437 0.11347 -0.03895 15 1PY 0.11775 0.19657 0.08328 0.04745 -0.11552 16 1PZ -0.01015 -0.02764 -0.01592 0.05206 -0.01814 17 5 C 1S -0.22606 -0.10989 0.21122 0.24086 0.02712 18 1PX -0.06650 -0.03003 -0.15329 -0.20994 -0.04704 19 1PY -0.36922 -0.16745 0.03677 -0.02119 0.34312 20 1PZ -0.03245 -0.00773 -0.07533 -0.10641 -0.02613 21 6 C 1S -0.16373 -0.03173 -0.05041 -0.30300 0.07034 22 1PX -0.00256 -0.00379 -0.15514 -0.00286 0.27475 23 1PY 0.02058 -0.00312 -0.17947 -0.21037 -0.14406 24 1PZ -0.00164 -0.00468 -0.08007 -0.00218 0.13940 25 7 H 1S 0.01319 -0.08818 0.33327 0.33226 -0.19660 26 8 H 1S 0.27713 0.27151 0.16408 -0.03304 0.43555 27 9 H 1S 0.47491 0.19443 -0.20555 -0.19024 -0.29988 28 10 H 1S 0.10805 0.01908 -0.07531 0.25406 0.23883 29 11 O 1S 0.00111 -0.00293 -0.00076 0.00016 0.00059 30 1PX -0.00037 -0.00219 -0.00012 -0.00441 -0.00163 31 1PY -0.00193 0.00274 0.00187 -0.00120 -0.00089 32 1PZ 0.00215 -0.00153 0.00054 0.00195 0.00225 33 12 S 1S 0.00206 -0.00103 0.00141 -0.00001 0.00064 34 1PX -0.00072 -0.00082 -0.00554 0.00312 0.00134 35 1PY 0.00202 0.00048 0.00330 -0.00052 0.00201 36 1PZ 0.00315 -0.00187 0.00284 -0.00280 -0.00076 37 1D 0 -0.00274 0.00610 -0.00305 0.00561 0.00052 38 1D+1 -0.00044 0.00086 0.00982 -0.00727 -0.00201 39 1D-1 -0.00663 0.00380 -0.00089 0.00008 -0.00424 40 1D+2 -0.00358 0.00544 -0.00174 0.00373 -0.00005 41 1D-2 -0.00345 0.00138 0.00284 -0.00504 0.00040 42 13 O 1S -0.00004 0.00013 0.00054 -0.00037 0.00031 43 1PX 0.00107 -0.00002 0.00073 0.00008 -0.00111 44 1PY 0.00079 -0.00072 -0.00133 0.00070 -0.00064 45 1PZ 0.00054 -0.00157 -0.00462 0.00313 0.00155 46 14 C 1S 0.04373 -0.12436 -0.03358 -0.00798 0.09879 47 1PX 0.12149 0.01941 -0.06679 0.09218 0.08043 48 1PY 0.03304 -0.00678 -0.36842 0.27141 -0.01085 49 1PZ 0.08607 -0.01677 -0.15577 0.12476 0.06377 50 15 H 1S -0.13433 0.07472 0.37131 -0.26085 -0.13501 51 16 H 1S -0.03747 0.07668 -0.32736 0.24088 -0.11192 52 17 C 1S 0.17906 -0.39857 0.07421 -0.19102 0.03946 53 1PX 0.22328 0.05613 0.17519 0.00101 -0.01009 54 1PY 0.22646 -0.36576 -0.02682 0.08263 0.03934 55 1PZ 0.09946 0.11179 0.13755 -0.02722 -0.01149 56 18 H 1S -0.27954 0.61509 0.03699 0.06127 -0.05320 57 19 H 1S -0.27319 0.10065 -0.26740 0.16625 0.00425 51 52 53 54 55 V V V V V Eigenvalues -- 0.22268 0.23446 0.27921 0.28862 0.29451 1 1 C 1S -0.06601 0.06533 -0.00019 0.00035 -0.00022 2 1PX -0.23157 0.08299 -0.00006 0.00026 -0.00040 3 1PY 0.09712 0.01099 0.00031 -0.00036 -0.00001 4 1PZ -0.11673 0.04227 0.00020 0.00002 -0.00022 5 2 C 1S 0.33376 -0.08280 -0.00020 -0.00010 0.00103 6 1PX -0.06572 0.05636 -0.00080 0.00074 -0.00036 7 1PY -0.13549 -0.07492 -0.00075 0.00016 0.00070 8 1PZ -0.03149 0.02729 0.00008 0.00107 0.00105 9 3 C 1S 0.05842 -0.00864 0.00185 -0.00228 0.00055 10 1PX 0.08174 -0.18761 0.00114 -0.00322 0.00632 11 1PY 0.14039 0.10388 -0.00014 0.00303 0.00239 12 1PZ 0.04726 -0.10254 -0.00287 -0.00157 -0.00603 13 4 C 1S 0.00874 -0.08020 0.00222 -0.00204 -0.00025 14 1PX -0.12103 0.07235 -0.00175 -0.00092 -0.00183 15 1PY 0.11798 0.06422 0.00301 -0.00012 0.00067 16 1PZ -0.07134 0.04250 0.00465 0.00199 0.00196 17 5 C 1S -0.10987 0.05278 -0.00039 0.00039 -0.00040 18 1PX -0.10479 0.04255 -0.00055 0.00100 0.00022 19 1PY -0.00922 -0.06869 -0.00024 -0.00008 -0.00009 20 1PZ -0.05264 0.02219 -0.00129 0.00040 -0.00031 21 6 C 1S -0.27192 0.00652 -0.00042 0.00034 0.00010 22 1PX 0.31729 -0.09456 -0.00005 0.00001 0.00019 23 1PY -0.04137 0.02372 -0.00024 0.00020 0.00008 24 1PZ 0.16102 -0.04820 0.00025 -0.00047 0.00007 25 7 H 1S -0.06640 0.01776 0.00022 -0.00017 -0.00007 26 8 H 1S -0.31909 0.00632 -0.00024 0.00034 -0.00049 27 9 H 1S 0.05401 0.02042 0.00025 0.00008 0.00037 28 10 H 1S 0.48306 -0.08785 0.00028 -0.00030 0.00004 29 11 O 1S -0.00088 -0.00092 0.06121 -0.00509 0.05252 30 1PX -0.00046 -0.00546 -0.02395 0.02908 0.06414 31 1PY 0.00085 -0.00383 -0.21589 0.02950 -0.13564 32 1PZ 0.00090 0.00725 -0.05352 -0.04854 0.02843 33 12 S 1S 0.00193 0.00281 -0.11292 0.00562 -0.07602 34 1PX -0.00204 0.00961 -0.01147 -0.01431 -0.04414 35 1PY 0.00180 0.00689 -0.00954 -0.00534 -0.05973 36 1PZ 0.00113 -0.00814 0.00561 0.03864 -0.01702 37 1D 0 -0.00183 -0.00033 0.23686 0.64301 0.67876 38 1D+1 0.00425 -0.01195 0.20044 0.37906 -0.48690 39 1D-1 -0.00350 -0.01591 0.33990 0.44458 -0.48277 40 1D+2 -0.00154 0.00145 -0.03729 -0.12884 0.08256 41 1D-2 0.00130 0.00415 0.81389 -0.46275 0.04785 42 13 O 1S 0.00029 0.00079 0.06245 -0.00406 0.04775 43 1PX 0.00026 -0.00578 -0.19137 0.04700 -0.10273 44 1PY -0.00083 -0.00426 -0.05416 0.02713 0.06268 45 1PZ -0.00097 0.00923 -0.11653 -0.06754 -0.05695 46 14 C 1S 0.05757 0.54528 0.00342 0.01734 -0.02037 47 1PX 0.04606 0.11432 0.00341 0.00928 -0.02673 48 1PY -0.21514 -0.16249 0.00309 0.00268 -0.01688 49 1PZ -0.01188 0.14775 0.00341 -0.01917 0.02452 50 15 H 1S 0.05729 -0.41647 -0.00569 -0.01261 0.00624 51 16 H 1S -0.23128 -0.52601 -0.00038 -0.00586 0.00168 52 17 C 1S 0.00415 -0.12354 0.00463 0.00460 0.00629 53 1PX 0.07199 -0.06159 0.01474 0.00534 0.00793 54 1PY -0.09844 -0.03991 0.00268 -0.00345 0.00085 55 1PZ 0.06954 -0.04406 -0.01292 -0.00483 -0.01079 56 18 H 1S 0.09732 0.08815 -0.00019 -0.00038 -0.00107 57 19 H 1S -0.09789 0.16190 0.00249 -0.00301 -0.00073 56 57 V V Eigenvalues -- 0.29985 0.33106 1 1 C 1S -0.00024 0.00002 2 1PX -0.00013 0.00001 3 1PY 0.00028 0.00003 4 1PZ -0.00004 -0.00005 5 2 C 1S -0.00032 0.00008 6 1PX -0.00061 0.00010 7 1PY -0.00030 -0.00008 8 1PZ -0.00129 -0.00007 9 3 C 1S 0.00331 0.00056 10 1PX 0.00089 -0.00042 11 1PY -0.00166 0.00062 12 1PZ 0.00376 -0.00009 13 4 C 1S 0.00030 0.00057 14 1PX -0.00267 0.00000 15 1PY 0.00078 0.00019 16 1PZ 0.00143 0.00105 17 5 C 1S -0.00068 -0.00004 18 1PX -0.00039 0.00034 19 1PY 0.00011 -0.00012 20 1PZ -0.00017 0.00010 21 6 C 1S -0.00006 0.00005 22 1PX 0.00015 0.00010 23 1PY 0.00007 0.00010 24 1PZ 0.00026 -0.00009 25 7 H 1S 0.00013 0.00000 26 8 H 1S 0.00011 -0.00003 27 9 H 1S 0.00040 0.00031 28 10 H 1S 0.00015 0.00000 29 11 O 1S 0.01085 0.08302 30 1PX 0.06220 0.13170 31 1PY -0.00966 -0.15489 32 1PZ -0.12552 0.01935 33 12 S 1S -0.02178 0.01279 34 1PX -0.01510 0.15756 35 1PY -0.00404 -0.14633 36 1PZ -0.00788 0.03569 37 1D 0 -0.05300 0.05511 38 1D+1 -0.62873 0.35429 39 1D-1 0.63333 -0.13997 40 1D+2 0.38455 0.82869 41 1D-2 -0.09805 0.00144 42 13 O 1S 0.01617 -0.10330 43 1PX -0.09207 0.18485 44 1PY -0.01574 -0.14390 45 1PZ 0.11257 0.05094 46 14 C 1S -0.00291 0.00139 47 1PX 0.00341 0.00028 48 1PY -0.01379 0.00132 49 1PZ 0.00654 -0.00045 50 15 H 1S 0.00063 -0.00133 51 16 H 1S -0.00592 -0.00057 52 17 C 1S 0.01045 0.00993 53 1PX 0.01693 0.01438 54 1PY -0.00528 -0.00403 55 1PZ -0.01612 -0.01950 56 18 H 1S -0.00146 0.00099 57 19 H 1S -0.00115 0.00090 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10838 2 1PX -0.05070 0.99899 3 1PY -0.03948 0.03976 1.00228 4 1PZ -0.02647 0.03620 0.02007 0.94543 5 2 C 1S 0.31378 0.43531 -0.14379 0.21736 1.11340 6 1PX -0.42432 -0.26127 0.19429 -0.57334 0.02416 7 1PY 0.16753 0.19677 0.04927 0.09463 -0.06220 8 1PZ -0.21138 -0.57200 0.09289 0.59779 0.00724 9 3 C 1S -0.00141 -0.01417 -0.00458 -0.00983 0.27352 10 1PX 0.00012 0.01926 -0.00603 -0.01980 -0.31099 11 1PY 0.00147 0.02117 0.00802 0.00461 -0.30237 12 1PZ 0.00280 -0.01189 -0.00270 0.04192 -0.17761 13 4 C 1S -0.02494 -0.00198 -0.01672 -0.01083 -0.01164 14 1PX 0.01486 -0.03113 0.02137 0.04750 -0.00046 15 1PY 0.00874 0.00782 -0.00797 0.01088 0.01700 16 1PZ 0.00858 0.05160 0.01309 -0.10895 -0.00377 17 5 C 1S 0.00214 -0.00681 -0.00439 -0.00043 -0.02110 18 1PX -0.00123 0.01051 0.01576 -0.00691 -0.00478 19 1PY 0.01137 -0.00984 0.01811 -0.00653 0.01341 20 1PZ -0.00037 -0.01118 0.00796 0.02952 -0.00127 21 6 C 1S 0.26756 -0.08678 0.46769 -0.04182 0.00140 22 1PX 0.10458 0.11427 0.14803 -0.12911 -0.00897 23 1PY -0.46472 0.14741 -0.63391 0.06934 0.00441 24 1PZ 0.05164 -0.12794 0.07197 0.30408 -0.00268 25 7 H 1S 0.57050 -0.54107 -0.52120 -0.27336 -0.02009 26 8 H 1S -0.01507 -0.01200 -0.00209 -0.00472 0.56826 27 9 H 1S 0.04822 -0.01135 0.07230 -0.00685 0.00789 28 10 H 1S -0.01802 0.00067 -0.01972 0.00087 0.03949 29 11 O 1S -0.00009 0.00258 -0.00012 -0.00553 0.00119 30 1PX 0.00037 -0.01819 0.00036 0.03659 -0.00201 31 1PY 0.00026 0.00494 0.00005 -0.00949 0.00037 32 1PZ 0.00057 0.02759 -0.00033 -0.05302 -0.00026 33 12 S 1S 0.00022 0.01711 -0.00017 -0.03408 0.00229 34 1PX 0.00004 0.00157 0.00027 -0.00337 -0.00417 35 1PY 0.00011 -0.00445 0.00017 0.00995 -0.00259 36 1PZ -0.00124 -0.02136 0.00012 0.03767 0.00742 37 1D 0 -0.00011 0.00555 0.00007 -0.01160 0.00096 38 1D+1 0.00015 0.00250 -0.00011 -0.00443 -0.00131 39 1D-1 0.00011 0.00669 -0.00007 -0.01315 0.00014 40 1D+2 0.00008 0.00110 -0.00011 -0.00149 0.00031 41 1D-2 0.00009 0.00303 0.00011 -0.00630 0.00067 42 13 O 1S 0.00016 -0.00104 -0.00007 0.00288 -0.00035 43 1PX -0.00071 0.00035 0.00026 -0.00362 0.00348 44 1PY -0.00003 -0.00190 -0.00010 0.00386 0.00086 45 1PZ 0.00075 0.01868 -0.00020 -0.03486 -0.00402 46 14 C 1S 0.02298 0.01817 -0.00853 0.03590 -0.02083 47 1PX -0.02793 -0.07582 0.01302 0.06658 0.02582 48 1PY 0.00286 -0.01102 -0.00094 0.03843 0.01990 49 1PZ -0.00743 0.06900 0.00333 -0.15986 0.00927 50 15 H 1S -0.00611 -0.00173 0.00146 -0.01837 0.04981 51 16 H 1S 0.00471 0.00719 0.00016 -0.00020 -0.01888 52 17 C 1S 0.00402 -0.00215 0.00039 0.00805 0.02066 53 1PX -0.00489 -0.01448 -0.00186 0.02811 -0.02438 54 1PY -0.00632 0.00585 -0.00328 -0.01559 -0.02180 55 1PZ -0.00155 0.01731 -0.00087 -0.03703 0.00128 56 18 H 1S -0.00145 0.00085 0.00102 -0.00538 -0.00819 57 19 H 1S -0.00227 -0.00462 -0.00289 0.00943 0.00351 6 7 8 9 10 6 1PX 1.01336 7 1PY -0.01872 1.07768 8 1PZ -0.03327 -0.01061 1.05538 9 3 C 1S 0.31509 0.32554 0.17399 1.08877 10 1PX -0.19600 -0.32883 -0.27168 -0.01596 0.90550 11 1PY -0.32293 -0.22866 -0.17255 0.00352 -0.00243 12 1PZ -0.29122 -0.18938 0.19621 0.01261 0.04195 13 4 C 1S -0.01339 -0.02417 -0.00885 0.28288 -0.10792 14 1PX 0.00787 -0.01457 -0.00882 0.08591 0.12075 15 1PY 0.02286 0.03141 0.01560 -0.46571 0.15469 16 1PZ -0.01262 -0.01389 0.01900 0.06590 -0.14070 17 5 C 1S 0.00155 -0.01509 0.00094 -0.00899 0.00540 18 1PX -0.07416 -0.00832 0.10977 -0.01651 0.00432 19 1PY -0.00326 0.00655 -0.00246 0.01340 0.00731 20 1PZ 0.10635 -0.00234 -0.23137 -0.00837 0.01058 21 6 C 1S 0.00531 -0.01281 0.00326 -0.02467 0.01573 22 1PX 0.00502 0.00469 0.01956 -0.00947 -0.02151 23 1PY -0.02327 0.01954 -0.01121 0.01253 -0.01530 24 1PZ 0.02074 0.00474 -0.02230 -0.01309 0.05551 25 7 H 1S 0.01659 -0.00986 0.00834 0.05056 -0.04830 26 8 H 1S 0.16813 -0.77526 0.08102 -0.01412 0.01811 27 9 H 1S 0.00001 0.00269 -0.00024 0.04041 -0.01217 28 10 H 1S -0.04685 0.01824 -0.02255 0.00660 -0.00547 29 11 O 1S -0.00261 0.00173 0.00892 -0.00249 -0.00522 30 1PX 0.00062 -0.00323 -0.00797 0.01265 0.04644 31 1PY -0.00217 0.00000 0.00523 0.00503 -0.00826 32 1PZ 0.00101 0.00172 -0.00125 -0.00825 -0.06194 33 12 S 1S -0.00203 0.00337 0.01260 -0.00580 -0.04062 34 1PX 0.00794 -0.00356 -0.02632 -0.01289 -0.03055 35 1PY 0.00870 -0.00360 -0.02655 0.00187 0.00690 36 1PZ -0.01211 0.00525 0.04280 0.00516 0.05129 37 1D 0 0.00094 0.00086 0.00064 -0.00471 -0.01820 38 1D+1 0.00231 -0.00101 -0.00762 0.00050 -0.00944 39 1D-1 -0.00011 0.00057 0.00111 -0.00156 -0.01668 40 1D+2 -0.00153 0.00008 0.00322 0.00374 0.00756 41 1D-2 -0.00222 0.00091 0.00688 -0.00161 -0.00640 42 13 O 1S -0.00003 -0.00055 -0.00143 0.00483 0.00963 43 1PX -0.00512 0.00368 0.02052 -0.01055 -0.00838 44 1PY -0.00448 0.00091 0.01110 0.00287 0.01428 45 1PZ 0.00503 -0.00268 -0.01919 -0.00466 -0.05000 46 14 C 1S -0.01760 0.00192 -0.00611 0.31392 0.45805 47 1PX 0.01282 0.02553 0.02984 -0.46214 -0.32980 48 1PY -0.00320 -0.00151 0.00606 0.16249 0.25832 49 1PZ 0.02528 0.01293 -0.02870 -0.15329 -0.43613 50 15 H 1S 0.05528 0.04034 0.00934 -0.00588 -0.02337 51 16 H 1S -0.01330 -0.01601 -0.00694 -0.00500 -0.01296 52 17 C 1S 0.02294 0.02401 0.00721 -0.01042 0.00723 53 1PX -0.00969 -0.02884 -0.04584 0.00586 0.02441 54 1PY -0.02818 -0.02097 0.00136 0.02077 -0.02998 55 1PZ -0.02123 0.00350 0.04759 -0.01174 -0.02957 56 18 H 1S -0.00885 -0.01159 -0.00471 0.05114 -0.01685 57 19 H 1S 0.00319 0.00443 0.00124 -0.01517 0.01396 11 12 13 14 15 11 1PY 0.92934 12 1PZ 0.00572 0.87186 13 4 C 1S 0.46475 -0.02160 1.08698 14 1PX 0.13884 -0.12733 -0.01383 0.99504 15 1PY -0.61288 0.04374 -0.01132 -0.00747 0.97832 16 1PZ 0.09134 0.34334 0.01260 -0.04875 0.00804 17 5 C 1S -0.00963 -0.00363 0.27548 -0.39485 0.11905 18 1PX -0.02284 -0.00171 0.40870 -0.40603 0.16324 19 1PY 0.01664 0.00876 -0.14109 0.17551 0.03806 20 1PZ -0.00920 -0.01207 0.22369 -0.37787 0.08624 21 6 C 1S -0.00077 0.00936 -0.00228 0.00303 -0.00119 22 1PX -0.00266 0.05822 -0.01680 0.00761 -0.01448 23 1PY -0.02150 -0.00838 -0.00538 0.01115 0.00448 24 1PZ -0.00701 -0.10307 -0.01016 0.02695 -0.01132 25 7 H 1S -0.04609 -0.02877 0.00585 -0.00546 -0.00079 26 8 H 1S 0.00345 0.01276 0.04010 0.01193 -0.05780 27 9 H 1S 0.05804 -0.00043 -0.01692 0.02679 0.00002 28 10 H 1S -0.00031 -0.00452 0.05014 -0.06147 0.01786 29 11 O 1S -0.00200 0.00706 -0.00130 -0.03017 0.00658 30 1PX 0.00577 -0.08113 0.00839 0.01024 -0.00013 31 1PY -0.00239 0.02263 0.00748 -0.00633 0.00745 32 1PZ -0.01374 0.12231 -0.00100 -0.02388 0.00517 33 12 S 1S -0.00691 0.08096 -0.00045 -0.00496 0.00349 34 1PX -0.00567 0.03293 0.00314 0.03335 0.00256 35 1PY 0.00483 -0.01015 0.00534 0.06314 -0.00590 36 1PZ 0.01123 -0.09949 -0.00280 -0.04866 0.00815 37 1D 0 -0.00205 0.02831 0.00031 -0.00071 0.00236 38 1D+1 -0.00228 0.01620 0.00027 0.00907 -0.00258 39 1D-1 -0.00356 0.03204 -0.00045 -0.01136 0.00197 40 1D+2 0.00022 -0.00272 -0.00299 -0.01281 -0.00141 41 1D-2 -0.00177 0.01130 0.00293 -0.00678 0.00463 42 13 O 1S 0.00105 -0.00946 0.00018 0.00233 -0.00203 43 1PX 0.00161 -0.00381 -0.00153 -0.02392 0.00526 44 1PY 0.00033 -0.02319 -0.00202 -0.02953 -0.00093 45 1PZ -0.01090 0.09544 0.00028 0.02536 -0.00129 46 14 C 1S -0.14869 0.11803 -0.01347 -0.00571 0.01774 47 1PX 0.23880 -0.51899 0.01635 -0.00248 -0.03189 48 1PY 0.05940 -0.02936 -0.02584 0.00264 0.03148 49 1PZ 0.02533 0.54192 -0.00013 0.01906 -0.00558 50 15 H 1S 0.01159 0.04287 -0.01459 0.00769 0.01758 51 16 H 1S -0.01676 0.00697 0.05045 0.01592 -0.06755 52 17 C 1S -0.01085 -0.01443 0.31522 0.34713 0.33928 53 1PX 0.02210 -0.04412 -0.35072 -0.04631 -0.37981 54 1PY 0.01624 0.01853 -0.35368 -0.40482 -0.22683 55 1PZ -0.01713 0.05238 -0.11058 -0.36927 -0.07635 56 18 H 1S 0.06802 0.00626 -0.01222 -0.01810 -0.00818 57 19 H 1S -0.01750 -0.02008 -0.01392 -0.01194 -0.02411 16 17 18 19 20 16 1PZ 1.08225 17 5 C 1S -0.22012 1.10996 18 1PX -0.40132 -0.00841 0.96135 19 1PY 0.09695 0.06829 -0.01267 1.05513 20 1PZ 0.13252 -0.00671 0.00563 -0.00502 0.94331 21 6 C 1S 0.00454 0.31371 -0.31872 -0.35390 -0.16197 22 1PX 0.03158 0.33561 -0.03076 -0.32926 -0.46629 23 1PY 0.00797 0.33893 -0.32719 -0.22900 -0.16848 24 1PZ -0.03190 0.17327 -0.46859 -0.16651 0.64897 25 7 H 1S -0.00375 0.03964 -0.03434 -0.03880 -0.01773 26 8 H 1S 0.01000 0.00865 0.00228 -0.00356 0.00045 27 9 H 1S 0.01404 0.56937 -0.14351 0.78273 -0.07454 28 10 H 1S -0.03536 -0.01779 0.00424 0.01425 0.00138 29 11 O 1S 0.05919 0.00088 -0.00226 -0.00061 0.00891 30 1PX -0.02290 -0.00588 0.00891 0.00275 -0.03819 31 1PY 0.02030 -0.00018 -0.00364 0.00030 0.00696 32 1PZ 0.04781 0.00504 -0.01360 -0.00154 0.04363 33 12 S 1S 0.01329 0.00225 -0.00701 -0.00106 0.02188 34 1PX -0.05999 -0.00210 -0.00215 0.00129 -0.00410 35 1PY -0.10718 -0.00004 0.00342 0.00033 -0.00863 36 1PZ 0.09299 -0.00213 0.00707 0.00002 -0.01968 37 1D 0 0.00235 0.00044 -0.00315 -0.00006 0.00749 38 1D+1 -0.01889 0.00038 0.00044 -0.00013 0.00042 39 1D-1 0.01969 0.00065 -0.00301 -0.00029 0.00862 40 1D+2 0.01959 0.00112 -0.00078 -0.00046 0.00542 41 1D-2 0.01794 -0.00042 -0.00277 0.00022 0.00397 42 13 O 1S -0.00450 0.00037 0.00119 -0.00015 -0.00110 43 1PX 0.04485 -0.00055 -0.00365 0.00003 0.00594 44 1PY 0.05038 0.00028 -0.00055 -0.00028 0.00290 45 1PZ -0.04871 0.00136 -0.00592 -0.00022 0.01558 46 14 C 1S -0.00493 0.01972 0.03068 -0.01139 0.00672 47 1PX 0.02560 -0.03155 -0.02785 0.01581 -0.05163 48 1PY 0.00481 0.01060 0.01933 -0.00364 -0.00583 49 1PZ -0.04580 -0.00118 -0.02718 0.00030 0.05052 50 15 H 1S -0.02797 0.00436 0.00361 -0.00290 0.00742 51 16 H 1S 0.00889 -0.00591 -0.00926 0.00446 -0.00346 52 17 C 1S 0.10112 -0.01892 -0.00664 -0.01132 -0.01188 53 1PX -0.46151 0.02095 0.02552 -0.00896 -0.01918 54 1PY -0.01849 -0.00712 0.00383 -0.00565 0.01953 55 1PZ 0.56403 0.01319 -0.00921 -0.00502 0.04315 56 18 H 1S -0.01444 -0.01832 -0.01957 0.00815 -0.00378 57 19 H 1S -0.00599 0.05164 0.06512 -0.01257 0.02041 21 22 23 24 25 21 6 C 1S 1.10554 22 1PX -0.06158 1.06685 23 1PY 0.01327 -0.01783 0.98728 24 1PZ -0.03204 0.00195 -0.01008 1.06149 25 7 H 1S -0.01998 -0.00605 0.02577 -0.00273 0.85873 26 8 H 1S 0.04762 0.01755 -0.07091 0.00731 -0.01474 27 9 H 1S -0.01842 -0.01466 -0.01098 -0.00789 -0.01430 28 10 H 1S 0.57190 -0.68608 0.20659 -0.34790 -0.01126 29 11 O 1S 0.00019 0.01034 0.00044 -0.02028 0.00041 30 1PX 0.00069 -0.00620 0.00024 0.01407 -0.00061 31 1PY 0.00040 0.00355 0.00040 -0.00630 0.00003 32 1PZ -0.00038 0.00665 -0.00010 -0.01522 -0.00013 33 12 S 1S -0.00020 0.00348 0.00038 -0.00739 0.00057 34 1PX 0.00012 -0.01494 -0.00021 0.03002 -0.00078 35 1PY 0.00004 -0.02063 -0.00067 0.04100 -0.00089 36 1PZ 0.00052 0.02222 0.00116 -0.04186 0.00190 37 1D 0 -0.00007 -0.00026 0.00009 0.00037 0.00021 38 1D+1 -0.00014 -0.00417 -0.00026 0.00771 -0.00030 39 1D-1 -0.00002 0.00334 0.00008 -0.00693 0.00008 40 1D+2 -0.00009 0.00373 -0.00015 -0.00787 -0.00004 41 1D-2 0.00021 0.00368 0.00037 -0.00664 0.00021 42 13 O 1S 0.00000 -0.00053 -0.00016 0.00093 -0.00019 43 1PX -0.00010 0.01046 0.00068 -0.02035 0.00115 44 1PY -0.00008 0.01071 0.00008 -0.02150 0.00021 45 1PZ -0.00018 -0.01219 -0.00051 0.02311 -0.00103 46 14 C 1S 0.00416 0.00139 0.00036 0.00106 -0.00760 47 1PX -0.00683 0.00450 0.00267 -0.01218 0.01229 48 1PY 0.00385 0.00328 -0.00125 -0.00159 -0.00105 49 1PZ -0.00304 -0.01423 0.00055 0.02279 0.00396 50 15 H 1S -0.00204 -0.00703 0.00240 0.01099 0.01036 51 16 H 1S -0.00131 -0.00104 -0.00156 -0.00063 -0.00414 52 17 C 1S 0.02354 0.01660 0.02232 0.02480 0.00550 53 1PX -0.02281 -0.06892 -0.02366 0.08814 -0.00661 54 1PY -0.01521 0.00301 -0.01584 -0.04646 -0.00398 55 1PZ -0.00740 0.07021 -0.00557 -0.15375 0.00053 56 18 H 1S 0.00406 0.00404 0.00159 0.00334 -0.00081 57 19 H 1S -0.00793 -0.00977 -0.00751 -0.00518 0.00041 26 27 28 29 30 26 8 H 1S 0.83941 27 9 H 1S 0.01116 0.85668 28 10 H 1S -0.01187 -0.01429 0.84551 29 11 O 1S -0.00046 -0.00051 0.00020 1.88482 30 1PX 0.00116 -0.00018 -0.00140 -0.08249 1.62247 31 1PY -0.00016 -0.00042 -0.00012 0.21814 0.14141 32 1PZ -0.00226 -0.00091 0.00113 -0.01637 0.05336 33 12 S 1S -0.00060 -0.00058 0.00056 0.05190 0.13724 34 1PX -0.00107 0.00021 -0.00063 -0.10927 0.39210 35 1PY 0.00017 0.00097 -0.00021 0.32590 0.41340 36 1PZ 0.00150 -0.00094 -0.00068 0.03449 0.00036 37 1D 0 -0.00021 -0.00021 0.00006 -0.06597 0.00839 38 1D+1 -0.00024 0.00020 0.00016 0.00552 -0.04437 39 1D-1 -0.00053 -0.00035 0.00020 -0.01080 0.01396 40 1D+2 0.00000 -0.00003 0.00031 -0.05012 -0.27386 41 1D-2 -0.00017 -0.00038 -0.00016 -0.09103 0.13274 42 13 O 1S 0.00014 0.00015 0.00011 0.04256 -0.06756 43 1PX 0.00025 -0.00049 -0.00014 -0.06488 0.06182 44 1PY 0.00007 -0.00002 0.00020 -0.07696 -0.26396 45 1PZ -0.00146 0.00001 0.00037 -0.05424 0.08076 46 14 C 1S -0.01000 -0.00776 0.00514 0.00577 0.01795 47 1PX 0.01205 0.01133 -0.00773 0.01834 0.01106 48 1PY -0.00586 -0.00586 0.00118 0.00155 0.00046 49 1PZ -0.00367 0.00075 0.00003 -0.03310 -0.01861 50 15 H 1S 0.00380 -0.00294 0.00082 -0.00354 0.01256 51 16 H 1S 0.01838 0.00903 -0.00016 0.00502 0.00718 52 17 C 1S -0.00654 -0.01189 -0.00659 -0.00928 -0.03926 53 1PX 0.00778 0.00805 0.00744 0.02943 -0.11970 54 1PY 0.00674 0.01020 0.00555 -0.01449 0.05408 55 1PZ -0.00234 -0.00326 0.00347 -0.04742 0.16406 56 18 H 1S 0.00930 0.01977 -0.00373 0.00146 -0.00822 57 19 H 1S -0.00247 0.00435 0.01087 -0.00457 0.00092 31 32 33 34 35 31 1PY 1.50555 32 1PZ 0.01904 1.62597 33 12 S 1S -0.14130 0.03055 1.88046 34 1PX 0.29707 -0.02159 -0.14685 0.80201 35 1PY -0.57089 -0.04506 -0.16450 0.06076 0.82766 36 1PZ -0.13775 0.57897 -0.15682 0.03566 0.03408 37 1D 0 0.20342 0.00836 0.09419 -0.07389 -0.08245 38 1D+1 -0.01443 -0.15399 -0.02710 0.06200 0.01713 39 1D-1 0.01311 0.23785 0.03323 -0.02106 0.01219 40 1D+2 0.06457 -0.01063 -0.00509 0.07133 -0.06763 41 1D-2 0.35161 0.05021 0.15342 -0.05433 -0.06060 42 13 O 1S -0.07505 -0.04429 0.06717 0.32786 -0.10306 43 1PX 0.06690 0.16101 -0.14886 -0.46124 0.24981 44 1PY 0.10470 -0.05437 0.13384 0.38046 0.42843 45 1PZ 0.11882 -0.22070 -0.00663 -0.37206 0.08193 46 14 C 1S 0.01489 -0.03516 0.00964 -0.06333 -0.04586 47 1PX 0.02993 -0.03472 0.04402 -0.09445 -0.09156 48 1PY 0.02563 -0.02295 0.02684 -0.06360 -0.02127 49 1PZ -0.04549 0.00748 -0.07137 0.18042 0.14920 50 15 H 1S 0.00382 -0.03786 0.00039 -0.00779 0.00677 51 16 H 1S -0.01423 -0.00059 0.00029 -0.00339 -0.01821 52 17 C 1S 0.02073 0.02598 0.01088 0.00327 0.02827 53 1PX 0.07003 0.15472 0.05903 0.00487 0.01465 54 1PY -0.01285 -0.06289 -0.02219 -0.00301 -0.00229 55 1PZ -0.08657 -0.20589 -0.08674 -0.00870 -0.00491 56 18 H 1S 0.00553 0.00529 0.00534 -0.00481 0.01381 57 19 H 1S 0.01002 0.01229 0.00506 0.00539 0.03017 36 37 38 39 40 36 1PZ 0.81839 37 1D 0 -0.02218 0.07275 38 1D+1 0.05478 -0.00433 0.05376 39 1D-1 0.01412 0.00921 -0.03959 0.04771 40 1D+2 0.01420 0.00036 0.01442 0.00167 0.09633 41 1D-2 -0.07143 0.11008 -0.02990 0.03325 0.00363 42 13 O 1S 0.11881 -0.05291 0.04558 -0.02388 0.04774 43 1PX -0.42688 0.12527 -0.17364 0.13341 -0.03622 44 1PY 0.15159 0.04263 0.07164 0.02745 0.27641 45 1PZ 0.46732 0.19211 0.16037 -0.09059 -0.09579 46 14 C 1S 0.09610 -0.00085 -0.02120 -0.01117 0.00798 47 1PX 0.17316 0.00667 -0.03377 -0.01285 0.01001 48 1PY 0.09995 0.00883 -0.02330 -0.00346 0.01665 49 1PZ -0.21195 0.01041 0.04193 0.00934 -0.02839 50 15 H 1S 0.06628 0.00876 -0.01163 -0.00953 0.00066 51 16 H 1S 0.00549 -0.00591 0.00117 -0.00450 -0.00688 52 17 C 1S -0.02222 0.00168 0.00390 -0.00314 -0.00206 53 1PX -0.06381 0.02177 0.00339 0.01666 0.00993 54 1PY 0.02530 -0.01062 -0.00064 -0.00770 -0.00414 55 1PZ 0.05779 -0.03033 0.00279 -0.03191 -0.01049 56 18 H 1S 0.00758 -0.00337 -0.00051 -0.00067 -0.00228 57 19 H 1S -0.01892 0.00079 0.00525 -0.00656 -0.00331 41 42 43 44 45 41 1D-2 0.20279 42 13 O 1S -0.08507 1.87490 43 1PX 0.30123 0.23090 1.49497 44 1PY 0.17064 -0.09830 0.12708 1.62550 45 1PZ 0.17824 0.07417 -0.02056 0.02692 1.63784 46 14 C 1S 0.01163 -0.00025 0.02982 0.02016 -0.05177 47 1PX 0.02496 -0.00370 0.05047 0.02667 -0.06765 48 1PY 0.01052 0.00189 0.02366 0.00496 -0.04617 49 1PZ -0.04113 -0.00689 -0.05414 -0.06214 0.08041 50 15 H 1S -0.00096 0.00002 0.00955 -0.00265 -0.02631 51 16 H 1S -0.00008 0.00019 0.00191 0.00630 -0.00007 52 17 C 1S -0.00208 0.00165 -0.00516 -0.00991 0.00804 53 1PX 0.01254 -0.00293 0.00612 -0.00808 0.04006 54 1PY -0.00755 0.00132 -0.00187 0.00192 -0.01702 55 1PZ -0.02401 0.00813 -0.01963 0.00762 -0.05015 56 18 H 1S -0.00414 0.00079 0.00047 -0.00378 -0.00341 57 19 H 1S -0.00361 0.00241 -0.01063 -0.00880 0.01089 46 47 48 49 50 46 14 C 1S 1.12853 47 1PX 0.06684 1.08292 48 1PY -0.01288 0.03999 1.17448 49 1PZ -0.00977 -0.03890 0.00713 1.15755 50 15 H 1S 0.55013 0.45193 0.46113 0.47597 0.82140 51 16 H 1S 0.54950 0.16717 -0.79243 -0.00511 0.01841 52 17 C 1S -0.02337 -0.01418 -0.02089 0.01118 0.00272 53 1PX -0.03055 -0.09525 -0.04450 0.13507 0.01558 54 1PY 0.01840 0.03110 0.01607 -0.05912 -0.01665 55 1PZ 0.02293 0.10866 0.04722 -0.22856 -0.01262 56 18 H 1S 0.00842 0.00565 0.00553 0.00087 -0.00043 57 19 H 1S 0.00305 -0.00264 0.01362 0.00393 0.04287 51 52 53 54 55 51 16 H 1S 0.82330 52 17 C 1S 0.00983 1.13749 53 1PX 0.01074 0.02481 0.96651 54 1PY -0.00590 0.04822 -0.02249 1.06761 55 1PZ -0.00547 0.03907 0.13261 -0.06529 0.91748 56 18 H 1S 0.00396 0.55477 -0.11455 0.77335 -0.22025 57 19 H 1S 0.00051 0.55932 0.61354 -0.16697 0.49681 56 57 56 18 H 1S 0.85223 57 19 H 1S -0.00802 0.85241 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10838 2 1PX 0.00000 0.99899 3 1PY 0.00000 0.00000 1.00228 4 1PZ 0.00000 0.00000 0.00000 0.94543 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11340 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.01336 7 1PY 0.00000 1.07768 8 1PZ 0.00000 0.00000 1.05538 9 3 C 1S 0.00000 0.00000 0.00000 1.08877 10 1PX 0.00000 0.00000 0.00000 0.00000 0.90550 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.92934 12 1PZ 0.00000 0.87186 13 4 C 1S 0.00000 0.00000 1.08698 14 1PX 0.00000 0.00000 0.00000 0.99504 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97832 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.08225 17 5 C 1S 0.00000 1.10996 18 1PX 0.00000 0.00000 0.96135 19 1PY 0.00000 0.00000 0.00000 1.05513 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.94331 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10554 22 1PX 0.00000 1.06685 23 1PY 0.00000 0.00000 0.98728 24 1PZ 0.00000 0.00000 0.00000 1.06149 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85873 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.83941 27 9 H 1S 0.00000 0.85668 28 10 H 1S 0.00000 0.00000 0.84551 29 11 O 1S 0.00000 0.00000 0.00000 1.88482 30 1PX 0.00000 0.00000 0.00000 0.00000 1.62247 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.50555 32 1PZ 0.00000 1.62597 33 12 S 1S 0.00000 0.00000 1.88046 34 1PX 0.00000 0.00000 0.00000 0.80201 35 1PY 0.00000 0.00000 0.00000 0.00000 0.82766 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 0.81839 37 1D 0 0.00000 0.07275 38 1D+1 0.00000 0.00000 0.05376 39 1D-1 0.00000 0.00000 0.00000 0.04771 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.09633 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D-2 0.20279 42 13 O 1S 0.00000 1.87490 43 1PX 0.00000 0.00000 1.49497 44 1PY 0.00000 0.00000 0.00000 1.62550 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.63784 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12853 47 1PX 0.00000 1.08292 48 1PY 0.00000 0.00000 1.17448 49 1PZ 0.00000 0.00000 0.00000 1.15755 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.82140 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.82330 52 17 C 1S 0.00000 1.13749 53 1PX 0.00000 0.00000 0.96651 54 1PY 0.00000 0.00000 0.00000 1.06761 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.91748 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85223 57 19 H 1S 0.00000 0.85241 Gross orbital populations: 1 1 1 C 1S 1.10838 2 1PX 0.99899 3 1PY 1.00228 4 1PZ 0.94543 5 2 C 1S 1.11340 6 1PX 1.01336 7 1PY 1.07768 8 1PZ 1.05538 9 3 C 1S 1.08877 10 1PX 0.90550 11 1PY 0.92934 12 1PZ 0.87186 13 4 C 1S 1.08698 14 1PX 0.99504 15 1PY 0.97832 16 1PZ 1.08225 17 5 C 1S 1.10996 18 1PX 0.96135 19 1PY 1.05513 20 1PZ 0.94331 21 6 C 1S 1.10554 22 1PX 1.06685 23 1PY 0.98728 24 1PZ 1.06149 25 7 H 1S 0.85873 26 8 H 1S 0.83941 27 9 H 1S 0.85668 28 10 H 1S 0.84551 29 11 O 1S 1.88482 30 1PX 1.62247 31 1PY 1.50555 32 1PZ 1.62597 33 12 S 1S 1.88046 34 1PX 0.80201 35 1PY 0.82766 36 1PZ 0.81839 37 1D 0 0.07275 38 1D+1 0.05376 39 1D-1 0.04771 40 1D+2 0.09633 41 1D-2 0.20279 42 13 O 1S 1.87490 43 1PX 1.49497 44 1PY 1.62550 45 1PZ 1.63784 46 14 C 1S 1.12853 47 1PX 1.08292 48 1PY 1.17448 49 1PZ 1.15755 50 15 H 1S 0.82140 51 16 H 1S 0.82330 52 17 C 1S 1.13749 53 1PX 0.96651 54 1PY 1.06761 55 1PZ 0.91748 56 18 H 1S 0.85223 57 19 H 1S 0.85241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055081 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259813 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795471 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142598 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069751 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221156 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858728 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839411 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856679 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845512 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.638801 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801856 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.633214 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.543479 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821405 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823299 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.089102 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852233 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.852412 Mulliken charges: 1 1 C -0.055081 2 C -0.259813 3 C 0.204529 4 C -0.142598 5 C -0.069751 6 C -0.221156 7 H 0.141272 8 H 0.160589 9 H 0.143321 10 H 0.154488 11 O -0.638801 12 S 1.198144 13 O -0.633214 14 C -0.543479 15 H 0.178595 16 H 0.176701 17 C -0.089102 18 H 0.147767 19 H 0.147588 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086191 2 C -0.099224 3 C 0.204529 4 C -0.142598 5 C 0.073570 6 C -0.066668 11 O -0.638801 12 S 1.198144 13 O -0.633214 14 C -0.188182 17 C 0.206254 APT charges: 1 1 C 0.118656 2 C -0.407853 3 C 0.488993 4 C -0.430211 5 C 0.039224 6 C -0.439048 7 H 0.172897 8 H 0.183928 9 H 0.161256 10 H 0.201010 11 O -0.536318 12 S 1.399818 13 O -0.835948 14 C -0.885603 15 H 0.186833 16 H 0.227717 17 C 0.039504 18 H 0.185731 19 H 0.129397 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291552 2 C -0.223925 3 C 0.488993 4 C -0.430211 5 C 0.200480 6 C -0.238039 11 O -0.536318 12 S 1.399818 13 O -0.835948 14 C -0.471053 17 C 0.354633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8208 Y= 0.5584 Z= -0.3803 Tot= 2.9006 N-N= 3.373207698374D+02 E-N=-6.031580731424D+02 KE=-3.430482801903D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168740 -0.903650 2 O -1.101680 -1.079853 3 O -1.080559 -0.893056 4 O -1.018458 -1.014049 5 O -0.992435 -1.003331 6 O -0.905688 -0.908852 7 O -0.848914 -0.859796 8 O -0.775898 -0.777238 9 O -0.747678 -0.660458 10 O -0.716780 -0.679372 11 O -0.636862 -0.621376 12 O -0.613537 -0.579000 13 O -0.593760 -0.609626 14 O -0.561426 -0.453726 15 O -0.544898 -0.420836 16 O -0.540171 -0.425696 17 O -0.531522 -0.525538 18 O -0.518622 -0.427095 19 O -0.513120 -0.530801 20 O -0.496814 -0.469502 21 O -0.481654 -0.445767 22 O -0.457811 -0.442645 23 O -0.443677 -0.332517 24 O -0.436217 -0.436637 25 O -0.427614 -0.277533 26 O -0.401414 -0.384017 27 O -0.380387 -0.366192 28 O -0.343873 -0.288721 29 O -0.312836 -0.335535 30 V -0.038824 -0.289049 31 V -0.013119 -0.178014 32 V 0.022822 -0.163680 33 V 0.030635 -0.238859 34 V 0.040731 -0.195644 35 V 0.088658 -0.205854 36 V 0.100919 -0.068913 37 V 0.138639 -0.214490 38 V 0.140111 -0.210251 39 V 0.156062 -0.225794 40 V 0.165487 -0.197083 41 V 0.179580 -0.216218 42 V 0.185498 -0.207823 43 V 0.189859 -0.214365 44 V 0.203145 -0.217394 45 V 0.205684 -0.239005 46 V 0.209838 -0.244595 47 V 0.210870 -0.255872 48 V 0.212357 -0.238431 49 V 0.219692 -0.221965 50 V 0.221227 -0.212588 51 V 0.222684 -0.224492 52 V 0.234455 -0.256060 53 V 0.279214 -0.063820 54 V 0.288615 -0.119639 55 V 0.294512 -0.095719 56 V 0.299855 -0.102751 57 V 0.331061 -0.035810 Total kinetic energy from orbitals=-3.430482801903D+01 Exact polarizability: 159.978 -11.119 117.249 17.447 0.060 47.192 Approx polarizability: 127.270 -14.939 106.595 18.808 -1.839 37.930 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.9299 -1.7132 -1.0594 -0.8162 0.0473 0.3367 Low frequencies --- 0.8016 66.0862 96.0280 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2703777 37.4451922 41.2700564 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.9299 66.0862 96.0280 Red. masses -- 7.2565 7.5142 5.8530 Frc consts -- 0.5295 0.0193 0.0318 IR Inten -- 33.3787 3.0407 0.9174 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 -0.02 -0.02 -0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 -0.02 0.06 0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 5 6 -0.05 0.01 -0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 -0.01 0.01 -0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 7 1 0.00 0.00 -0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 8 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 9 1 -0.05 0.01 -0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 10 1 0.00 -0.03 -0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 11 8 0.23 -0.06 -0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 12 16 0.12 0.04 -0.11 0.13 -0.06 0.00 0.13 0.10 0.00 13 8 0.02 -0.05 -0.02 0.12 0.22 0.34 0.09 -0.05 -0.03 14 6 -0.20 -0.08 0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 15 1 0.04 0.06 -0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 16 1 -0.14 -0.06 0.26 -0.04 -0.07 -0.18 -0.05 -0.07 -0.18 17 6 -0.31 0.10 0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 18 1 -0.39 0.14 0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 19 1 0.02 0.04 -0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 4 5 6 A A A Frequencies -- 107.7966 158.3962 218.3290 Red. masses -- 4.9937 13.1365 5.5489 Frc consts -- 0.0342 0.1942 0.1558 IR Inten -- 3.9376 6.9531 38.8395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 -0.05 0.05 -0.08 -0.02 0.01 -0.06 2 6 -0.13 -0.02 0.16 -0.07 0.05 -0.03 -0.03 -0.05 -0.09 3 6 -0.03 -0.08 0.08 -0.10 0.04 0.05 -0.05 -0.10 0.06 4 6 0.06 -0.06 0.06 -0.11 0.03 0.01 0.09 -0.09 -0.07 5 6 0.17 0.01 -0.11 -0.11 0.04 0.02 0.06 -0.03 0.03 6 6 0.14 0.07 -0.16 -0.09 0.05 -0.04 -0.03 0.02 0.10 7 1 -0.11 0.09 0.08 -0.01 0.05 -0.16 -0.01 0.05 -0.16 8 1 -0.27 -0.04 0.32 -0.07 0.05 -0.05 -0.02 -0.06 -0.21 9 1 0.29 0.02 -0.22 -0.12 0.04 0.06 0.09 -0.02 0.07 10 1 0.24 0.12 -0.33 -0.08 0.04 -0.04 -0.08 0.08 0.25 11 8 -0.16 -0.04 -0.10 -0.12 -0.22 0.12 0.04 0.13 -0.09 12 16 -0.03 0.01 -0.06 0.11 -0.14 0.18 -0.01 0.13 0.06 13 8 0.03 0.25 0.04 0.47 0.23 -0.49 -0.04 0.00 -0.08 14 6 -0.03 -0.14 0.02 -0.11 0.04 0.13 -0.18 -0.13 0.32 15 1 0.06 -0.17 -0.05 -0.17 0.08 0.15 -0.15 -0.08 0.22 16 1 -0.07 -0.15 -0.02 -0.16 0.04 0.20 -0.17 -0.13 0.37 17 6 0.07 -0.10 0.12 -0.07 0.03 -0.05 0.18 -0.11 -0.22 18 1 0.11 -0.09 0.17 -0.04 0.01 -0.13 0.22 -0.13 -0.33 19 1 0.06 -0.16 0.12 -0.11 0.06 0.00 0.12 -0.06 -0.13 7 8 9 A A A Frequencies -- 239.2899 291.8346 304.0104 Red. masses -- 3.7032 10.5543 10.8776 Frc consts -- 0.1249 0.5296 0.5923 IR Inten -- 8.3130 42.1511 109.5675 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 2 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 3 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 4 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 5 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 6 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 7 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 8 1 -0.22 0.00 0.38 0.04 0.00 -0.04 -0.10 -0.03 0.16 9 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 10 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 11 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 12 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.21 13 8 0.02 -0.06 0.02 0.00 0.31 0.11 0.01 0.22 -0.09 14 6 0.00 0.00 -0.08 -0.09 0.06 0.18 0.05 -0.12 -0.18 15 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 16 1 0.00 0.00 -0.16 -0.11 0.08 0.43 -0.03 -0.15 -0.34 17 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 18 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 19 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.14 -0.24 10 11 12 A A A Frequencies -- 348.0673 419.6405 436.5612 Red. masses -- 2.7380 2.6537 2.5802 Frc consts -- 0.1954 0.2753 0.2897 IR Inten -- 15.6327 4.4596 8.3144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 -0.03 -0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 -0.08 0.07 0.14 5 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.13 7 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 8 1 -0.04 -0.03 0.03 0.12 0.06 0.14 0.23 0.04 -0.29 9 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 10 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 11 8 0.05 0.04 -0.10 -0.01 0.00 -0.03 0.02 0.01 0.00 12 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 -0.01 13 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 14 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 15 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 16 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 17 6 0.10 -0.21 0.11 0.13 -0.01 0.09 0.09 -0.02 -0.03 18 1 0.29 -0.14 0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 19 1 0.06 -0.48 0.10 0.04 -0.28 0.13 0.11 -0.07 -0.06 13 14 15 A A A Frequencies -- 448.2772 489.4089 558.2158 Red. masses -- 2.8243 4.8027 6.7800 Frc consts -- 0.3344 0.6778 1.2448 IR Inten -- 7.6100 0.5149 1.3808 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.05 8 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 9 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 10 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 11 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 12 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 13 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 14 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 15 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 16 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 17 6 -0.03 -0.03 -0.02 -0.08 -0.20 -0.04 0.12 0.08 0.09 18 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 19 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 16 17 18 A A A Frequencies -- 707.5961 712.7052 747.5240 Red. masses -- 1.4268 1.7194 1.1258 Frc consts -- 0.4209 0.5146 0.3706 IR Inten -- 21.3225 0.7457 7.5465 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.03 0.00 0.05 0.00 0.00 -0.01 2 6 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 0.05 0.01 -0.10 -0.07 -0.01 0.16 -0.03 0.00 0.05 4 6 -0.05 0.01 0.11 0.07 0.00 -0.13 0.02 -0.01 -0.05 5 6 -0.01 0.00 -0.02 -0.02 0.00 0.03 0.01 0.00 -0.01 6 6 -0.03 0.00 0.04 0.01 0.00 -0.03 0.01 0.00 -0.01 7 1 0.08 -0.01 -0.14 0.06 0.01 -0.13 -0.05 0.00 0.09 8 1 -0.05 0.01 0.13 0.23 -0.01 -0.49 -0.04 -0.01 0.08 9 1 0.17 0.00 -0.37 -0.04 0.00 0.09 -0.05 0.00 0.10 10 1 0.02 -0.01 -0.08 0.10 0.00 -0.21 -0.05 0.01 0.10 11 8 -0.01 0.00 0.03 -0.01 -0.01 0.02 0.00 -0.01 0.01 12 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.01 0.01 0.02 0.01 -0.05 0.00 0.04 0.04 15 1 -0.02 0.03 -0.01 0.23 0.07 -0.29 -0.29 -0.19 0.47 16 1 -0.05 -0.02 0.14 -0.10 -0.02 0.15 0.28 0.09 -0.62 17 6 0.03 -0.02 -0.07 0.01 0.01 -0.02 0.00 0.00 -0.01 18 1 -0.31 0.08 0.43 -0.23 0.11 0.45 -0.15 0.05 0.24 19 1 0.40 -0.08 -0.52 0.20 -0.09 -0.27 0.13 -0.04 -0.18 19 20 21 A A A Frequencies -- 813.7947 822.3786 855.4418 Red. masses -- 1.2852 5.2355 2.8848 Frc consts -- 0.5015 2.0862 1.2438 IR Inten -- 51.7159 5.3666 28.6880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 -0.04 -0.04 -0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 -0.06 -0.14 -0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 0.07 -0.11 0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 0.01 0.13 0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 -0.11 0.10 -0.05 6 6 0.00 -0.01 0.07 0.29 -0.09 0.12 -0.05 0.01 -0.02 7 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 -0.12 0.05 -0.04 8 1 0.11 0.01 -0.21 0.00 0.21 0.10 -0.17 -0.16 -0.04 9 1 0.14 0.01 -0.29 -0.14 0.17 0.01 -0.18 0.08 -0.14 10 1 0.30 0.00 -0.53 0.19 0.03 0.31 -0.08 -0.11 -0.05 11 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.03 -0.12 0.03 12 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 13 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 -0.02 14 6 0.01 -0.01 0.03 0.14 -0.01 0.06 0.11 -0.09 0.04 15 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 0.10 0.18 -0.15 16 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 0.56 0.04 -0.05 17 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 0.07 0.12 0.01 18 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 0.50 0.13 -0.03 19 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 0.13 -0.14 -0.11 22 23 24 A A A Frequencies -- 893.3391 897.8436 945.4630 Red. masses -- 4.4565 1.6003 1.5383 Frc consts -- 2.0954 0.7601 0.8102 IR Inten -- 84.3095 16.3042 6.3046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 0.03 0.02 -0.01 2 6 -0.06 -0.12 0.03 0.04 -0.04 -0.11 0.02 0.10 0.03 3 6 0.02 -0.05 0.00 -0.04 -0.01 0.08 -0.03 -0.02 0.02 4 6 -0.04 0.06 0.05 0.03 0.00 -0.06 -0.02 0.00 -0.01 5 6 -0.06 0.09 -0.07 -0.04 0.00 0.07 0.03 -0.04 0.05 6 6 -0.01 0.00 -0.07 -0.04 0.00 0.06 0.04 -0.02 0.00 7 1 -0.08 0.06 -0.08 -0.20 0.03 0.33 0.02 -0.06 0.18 8 1 0.03 -0.13 -0.33 -0.31 -0.04 0.53 0.08 0.09 -0.02 9 1 -0.25 0.07 0.09 0.22 0.00 -0.42 0.10 -0.04 -0.12 10 1 -0.21 -0.10 0.26 0.16 0.01 -0.32 0.01 0.03 0.11 11 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 12 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 13 8 0.19 -0.09 0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 14 6 0.10 -0.08 0.04 0.02 0.01 0.00 -0.05 -0.11 -0.05 15 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 -0.46 0.40 -0.05 16 1 0.03 -0.09 0.35 -0.10 -0.02 0.02 0.42 0.05 0.18 17 6 0.06 0.11 0.02 0.00 0.03 0.00 -0.06 0.04 -0.06 18 1 -0.05 0.17 0.30 0.03 0.06 0.10 0.23 0.12 0.20 19 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 -0.17 -0.38 0.02 25 26 27 A A A Frequencies -- 955.6324 962.5821 985.6942 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0142 1.4690 3.7780 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 -0.04 -0.08 0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 0.03 0.01 -0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 -0.03 0.01 0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 0.03 -0.08 0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 0.03 0.02 -0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 -0.10 0.11 0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 8 1 0.04 -0.08 -0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 9 1 0.21 -0.06 -0.16 -0.23 -0.03 0.55 -0.13 -0.01 0.28 10 1 -0.10 0.15 0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 11 8 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 12 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 14 6 0.02 0.08 0.03 0.00 0.01 0.00 0.01 0.01 0.00 15 1 0.26 -0.27 0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 16 1 -0.31 -0.04 -0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 17 6 -0.06 0.06 -0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 18 1 0.34 0.14 0.21 0.20 0.10 0.17 0.04 0.01 0.01 19 1 -0.21 -0.45 0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 28 29 30 A A A Frequencies -- 1040.5404 1058.0386 1106.3588 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8825 0.8355 1.2930 IR Inten -- 122.4460 19.8850 4.0111 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 -0.01 0.01 0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 0.02 0.00 -0.04 0.00 0.00 0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 0.01 0.00 -0.04 -0.02 0.03 -0.01 5 6 0.01 -0.01 0.01 0.01 -0.02 0.01 -0.01 -0.06 0.00 6 6 0.00 0.01 0.00 0.01 0.00 0.00 0.10 -0.13 0.05 7 1 0.01 -0.02 0.03 0.00 0.01 0.00 -0.07 0.29 -0.03 8 1 0.07 0.02 -0.07 -0.01 0.00 -0.01 -0.53 -0.07 -0.28 9 1 0.04 -0.01 -0.01 0.03 -0.01 -0.02 -0.49 -0.18 -0.27 10 1 0.01 0.02 0.00 0.01 0.04 0.02 0.04 -0.34 0.02 11 8 -0.03 0.05 0.01 -0.02 0.03 0.02 0.00 0.00 0.00 12 16 -0.03 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 13 8 0.07 -0.03 0.02 0.04 -0.02 0.01 -0.01 0.00 0.00 14 6 -0.08 -0.01 0.09 0.02 0.01 -0.03 0.00 0.02 0.01 15 1 0.43 0.20 -0.55 -0.11 -0.06 0.15 0.06 -0.02 -0.02 16 1 0.31 0.08 -0.54 -0.11 -0.02 0.13 -0.05 0.00 -0.05 17 6 -0.01 -0.02 0.01 -0.08 0.01 0.09 0.01 -0.01 0.01 18 1 0.06 -0.04 -0.11 0.38 -0.10 -0.47 -0.05 -0.02 -0.02 19 1 0.07 -0.02 -0.10 0.43 -0.16 -0.56 0.02 0.05 0.01 31 32 33 A A A Frequencies -- 1166.9178 1178.5236 1194.4431 Red. masses -- 1.3700 11.5431 1.0587 Frc consts -- 1.0992 9.4460 0.8900 IR Inten -- 11.9879 266.7587 1.8197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 4 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 0.03 -0.01 5 6 0.01 -0.07 0.01 0.00 0.04 0.00 0.01 0.01 0.01 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 0.36 -0.48 0.18 8 1 0.29 0.02 0.15 -0.11 -0.02 -0.06 -0.24 -0.08 -0.12 9 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 -0.27 -0.05 -0.14 10 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 0.14 0.63 0.08 11 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 12 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 13 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 14 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 15 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 0.03 -0.03 0.01 16 1 0.18 0.01 0.07 -0.03 -0.01 -0.26 -0.02 -0.01 0.00 17 6 0.00 -0.05 0.01 -0.04 0.05 0.06 0.01 0.00 0.00 18 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 -0.03 0.00 -0.01 19 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 0.04 0.01 34 35 36 A A A Frequencies -- 1271.4388 1301.9075 1322.5765 Red. masses -- 1.3234 1.1476 1.2029 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0048 27.1184 23.0342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 -0.04 0.00 -0.02 -0.02 -0.01 2 6 -0.01 0.03 -0.01 0.03 0.02 0.01 -0.02 -0.04 -0.01 3 6 -0.04 -0.10 -0.03 0.05 -0.03 0.02 0.03 0.06 0.02 4 6 0.06 -0.07 0.04 0.03 -0.04 0.02 0.04 0.03 0.02 5 6 0.00 0.03 0.00 -0.03 0.03 -0.02 0.04 0.00 0.02 6 6 -0.01 0.02 0.00 -0.01 0.00 -0.01 -0.01 0.06 -0.01 7 1 0.05 -0.05 0.03 -0.13 0.15 -0.06 0.08 -0.14 0.04 8 1 0.60 0.19 0.30 -0.06 -0.01 -0.03 -0.07 -0.05 -0.04 9 1 -0.57 -0.11 -0.29 -0.12 0.00 -0.06 -0.21 -0.05 -0.11 10 1 -0.03 -0.08 -0.02 0.02 0.16 0.01 -0.08 -0.23 -0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.03 0.00 0.03 0.00 0.01 0.02 -0.02 0.00 15 1 0.11 -0.13 0.01 -0.33 0.51 -0.10 -0.11 0.16 -0.02 16 1 -0.05 0.01 0.00 -0.57 -0.16 -0.36 -0.10 -0.04 -0.07 17 6 -0.01 0.03 -0.01 0.00 0.01 -0.01 0.01 0.01 0.01 18 1 0.10 0.04 0.03 0.15 0.04 0.09 -0.52 -0.14 -0.33 19 1 -0.01 -0.08 -0.01 0.01 0.09 0.01 -0.12 -0.61 0.01 37 38 39 A A A Frequencies -- 1359.6740 1382.1642 1448.0789 Red. masses -- 1.9049 1.9546 6.5204 Frc consts -- 2.0749 2.2001 8.0559 IR Inten -- 7.2053 14.5416 16.7460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 8 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 9 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 10 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 11 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 15 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 16 1 -0.11 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 17 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 18 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 19 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 40 41 42 A A A Frequencies -- 1572.6678 1651.0883 1658.7788 Red. masses -- 8.3347 9.6259 9.8551 Frc consts -- 12.1454 15.4608 15.9768 IR Inten -- 140.3964 98.4781 18.1091 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.04 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 8 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 9 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 10 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 11 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 12 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 6 -0.20 0.14 -0.14 -0.32 0.12 -0.14 0.18 -0.06 0.08 15 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 16 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 17 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 18 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 19 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 43 44 45 A A A Frequencies -- 1734.2713 2707.7606 2709.9372 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0370 4.7356 4.7332 IR Inten -- 48.7125 34.8117 63.6364 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.27 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 8 1 0.04 0.18 0.02 0.00 0.01 0.00 0.01 -0.05 0.01 9 1 -0.11 0.14 -0.05 -0.01 0.05 0.00 0.00 0.00 0.00 10 1 -0.09 0.25 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 0.01 -0.01 0.00 0.01 0.01 -0.03 -0.07 -0.04 15 1 -0.02 0.01 0.01 -0.07 -0.06 -0.07 0.49 0.40 0.53 16 1 0.00 0.02 0.00 0.02 -0.08 0.00 -0.16 0.52 -0.03 17 6 0.01 0.02 0.01 -0.05 0.05 -0.05 -0.01 0.01 -0.01 18 1 -0.01 0.02 0.00 0.03 -0.59 0.14 0.00 -0.09 0.02 19 1 0.01 0.01 -0.01 0.59 -0.08 0.49 0.08 -0.01 0.07 46 47 48 A A A Frequencies -- 2743.8982 2746.8369 2756.4962 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7558 4.7993 IR Inten -- 62.5435 50.2355 71.9194 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 8 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 9 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 10 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 15 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 16 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 19 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 49 50 51 A A A Frequencies -- 2761.2289 2765.5667 2776.0169 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7896 IR Inten -- 225.0619 209.3593 112.0405 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 6 6 0.01 0.00 0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 7 1 -0.13 -0.13 -0.07 0.22 0.21 0.11 0.08 0.08 0.04 8 1 0.04 -0.19 0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 9 1 -0.01 0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 10 1 -0.18 0.05 -0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 15 1 0.03 0.03 0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 16 1 0.03 -0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 17 6 0.03 0.05 0.01 0.01 0.01 0.00 0.01 0.01 0.00 18 1 0.07 -0.69 0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 19 1 -0.44 0.10 -0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.251562612.104273048.60980 X 0.99981 0.00227 0.01922 Y -0.00237 0.99998 0.00495 Z -0.01921 -0.00499 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01141 0.69091 0.59199 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.8 (Joules/Mol) 82.76813 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.08 138.16 155.10 227.90 314.13 (Kelvin) 344.28 419.88 437.40 500.79 603.77 628.11 644.97 704.15 803.15 1018.07 1025.42 1075.52 1170.87 1183.22 1230.79 1285.31 1291.80 1360.31 1374.94 1384.94 1418.19 1497.10 1522.28 1591.80 1678.93 1695.63 1718.54 1829.31 1873.15 1902.89 1956.27 1988.62 2083.46 2262.72 2375.54 2386.61 2495.23 3895.86 3898.99 3947.85 3952.08 3965.98 3972.79 3979.03 3994.06 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095806 Sum of electronic and zero-point Energies= 0.128172 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.223 99.477 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.347 Vibrational 87.408 32.261 27.864 Vibration 1 0.597 1.970 4.267 Vibration 2 0.603 1.952 3.533 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.855897D-44 -44.067578 -101.469349 Total V=0 0.399767D+17 16.601807 38.227073 Vib (Bot) 0.104486D-57 -57.980942 -133.506053 Vib (Bot) 1 0.312243D+01 0.494492 1.138610 Vib (Bot) 2 0.213877D+01 0.330165 0.760233 Vib (Bot) 3 0.190087D+01 0.278951 0.642309 Vib (Bot) 4 0.127696D+01 0.106176 0.244479 Vib (Bot) 5 0.906622D+00 -0.042574 -0.098030 Vib (Bot) 6 0.819693D+00 -0.086349 -0.198825 Vib (Bot) 7 0.654623D+00 -0.184009 -0.423696 Vib (Bot) 8 0.624141D+00 -0.204717 -0.471379 Vib (Bot) 9 0.530732D+00 -0.275124 -0.633498 Vib (Bot) 10 0.418543D+00 -0.378260 -0.870975 Vib (Bot) 11 0.397065D+00 -0.401138 -0.923655 Vib (Bot) 12 0.383082D+00 -0.416708 -0.959507 Vib (Bot) 13 0.338963D+00 -0.469848 -1.081865 Vib (Bot) 14 0.278911D+00 -0.554535 -1.276863 Vib (V=0) 0.488026D+03 2.688443 6.190368 Vib (V=0) 1 0.366221D+01 0.563743 1.298066 Vib (V=0) 2 0.269644D+01 0.430791 0.991933 Vib (V=0) 3 0.246553D+01 0.391909 0.902405 Vib (V=0) 4 0.187136D+01 0.272156 0.626663 Vib (V=0) 5 0.153536D+01 0.186209 0.428763 Vib (V=0) 6 0.146015D+01 0.164399 0.378542 Vib (V=0) 7 0.132373D+01 0.121799 0.280453 Vib (V=0) 8 0.129972D+01 0.113850 0.262149 Vib (V=0) 9 0.122916D+01 0.089609 0.206332 Vib (V=0) 10 0.115206D+01 0.061474 0.141549 Vib (V=0) 11 0.113848D+01 0.056327 0.129697 Vib (V=0) 12 0.112988D+01 0.053033 0.122113 Vib (V=0) 13 0.110407D+01 0.042995 0.099000 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956863D+06 5.980850 13.771415 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005278 0.000006513 -0.000003752 2 6 0.000006849 0.000003373 0.000007085 3 6 -0.000025465 0.000013927 -0.000007685 4 6 -0.000016841 -0.000024937 -0.000002415 5 6 0.000007980 0.000001203 0.000003647 6 6 -0.000002084 -0.000008734 -0.000000831 7 1 -0.000000041 0.000000030 -0.000000050 8 1 -0.000000362 -0.000000017 0.000000672 9 1 -0.000000098 0.000000027 0.000000197 10 1 0.000000060 -0.000000047 -0.000000220 11 8 -0.000018428 0.000023621 0.000013580 12 16 0.000005038 -0.000025608 0.000002963 13 8 0.000010329 0.000000005 -0.000001760 14 6 0.000018189 -0.000004746 -0.000010769 15 1 0.000000061 0.000000971 0.000002083 16 1 -0.000001033 -0.000002366 0.000003034 17 6 0.000023411 0.000015395 -0.000012910 18 1 -0.000004073 0.000000618 0.000000534 19 1 0.000001786 0.000000774 0.000006596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025608 RMS 0.000009872 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029517 RMS 0.000006295 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04665 0.00553 0.00702 0.00865 0.01086 Eigenvalues --- 0.01498 0.01725 0.01967 0.02277 0.02299 Eigenvalues --- 0.02522 0.02691 0.02820 0.03043 0.03253 Eigenvalues --- 0.03492 0.06193 0.07605 0.07985 0.08866 Eigenvalues --- 0.09864 0.10364 0.10810 0.10943 0.11154 Eigenvalues --- 0.11249 0.13816 0.14800 0.14982 0.16397 Eigenvalues --- 0.19372 0.22339 0.25542 0.26235 0.26446 Eigenvalues --- 0.26658 0.27211 0.27429 0.27738 0.28040 Eigenvalues --- 0.30882 0.40266 0.41084 0.43441 0.45178 Eigenvalues --- 0.49212 0.62209 0.64062 0.67298 0.70977 Eigenvalues --- 0.92339 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D17 D30 1 -0.69493 0.31185 -0.28434 0.25497 -0.24062 R15 R13 A21 R7 R9 1 -0.16532 0.16042 -0.14725 0.12467 0.11195 Angle between quadratic step and forces= 87.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020937 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 -0.00001 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 -0.00001 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75784 -0.00001 0.00000 0.00001 0.00001 2.75785 R7 2.59242 0.00002 0.00000 -0.00002 -0.00002 2.59240 R8 2.75655 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58994 0.00002 0.00000 -0.00001 -0.00001 2.58993 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.74755 0.00003 0.00000 -0.00002 -0.00002 2.74753 R14 3.92561 -0.00001 0.00000 0.00041 0.00041 3.92602 R15 4.17107 -0.00001 0.00000 0.00005 0.00005 4.17112 R16 2.69829 0.00001 0.00000 -0.00002 -0.00002 2.69828 R17 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R18 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R19 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R20 2.04829 0.00001 0.00000 0.00001 0.00001 2.04830 A1 2.10879 0.00000 0.00000 -0.00001 -0.00001 2.10878 A2 2.12109 0.00000 0.00000 0.00001 0.00001 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12247 0.00000 0.00000 0.00001 0.00001 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10305 0.00000 0.00000 -0.00003 -0.00003 2.10303 A9 2.12249 0.00000 0.00000 0.00003 0.00003 2.12252 A10 2.06227 0.00000 0.00000 -0.00002 -0.00002 2.06225 A11 2.11010 0.00001 0.00000 0.00006 0.00006 2.11016 A12 2.10302 -0.00001 0.00000 -0.00003 -0.00003 2.10299 A13 2.12385 0.00000 0.00000 0.00001 0.00001 2.12387 A14 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A15 2.11725 0.00000 0.00000 -0.00001 -0.00001 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12807 0.00001 0.00000 0.00016 0.00016 2.12823 A20 1.87595 0.00000 0.00000 0.00029 0.00029 1.87624 A21 2.24691 -0.00001 0.00000 0.00006 0.00006 2.24697 A22 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A23 2.12637 0.00000 0.00000 0.00001 0.00001 2.12638 A24 1.94795 0.00000 0.00000 0.00003 0.00003 1.94797 A25 1.67305 0.00001 0.00000 0.00000 0.00000 1.67305 A26 2.13123 -0.00001 0.00000 -0.00002 -0.00002 2.13122 A27 2.16437 0.00000 0.00000 0.00001 0.00001 2.16438 A28 1.72892 0.00000 0.00000 0.00011 0.00011 1.72903 A29 1.97821 0.00000 0.00000 0.00002 0.00002 1.97823 D1 0.02017 0.00000 0.00000 -0.00005 -0.00005 0.02013 D2 3.14137 0.00000 0.00000 -0.00003 -0.00003 3.14134 D3 -3.12231 0.00000 0.00000 -0.00003 -0.00003 -3.12234 D4 -0.00111 0.00000 0.00000 -0.00001 -0.00001 -0.00113 D5 -0.00478 0.00000 0.00000 -0.00006 -0.00006 -0.00484 D6 3.13486 0.00000 0.00000 -0.00005 -0.00005 3.13481 D7 3.13767 0.00000 0.00000 -0.00008 -0.00008 3.13759 D8 -0.00588 0.00000 0.00000 -0.00006 -0.00006 -0.00595 D9 -0.01022 0.00000 0.00000 0.00017 0.00017 -0.01004 D10 -3.02995 0.00000 0.00000 0.00012 0.00012 -3.02983 D11 -3.13227 0.00000 0.00000 0.00016 0.00016 -3.13211 D12 0.13119 0.00000 0.00000 0.00011 0.00011 0.13130 D13 -0.01388 0.00000 0.00000 -0.00019 -0.00019 -0.01407 D14 -3.02225 0.00000 0.00000 -0.00024 -0.00024 -3.02249 D15 3.00441 -0.00001 0.00000 -0.00015 -0.00015 3.00427 D16 -0.00396 -0.00001 0.00000 -0.00020 -0.00020 -0.00415 D17 -2.77213 0.00000 0.00000 -0.00012 -0.00012 -2.77225 D18 -0.03358 0.00000 0.00000 0.00000 0.00000 -0.03359 D19 0.49640 0.00000 0.00000 -0.00017 -0.00017 0.49622 D20 -3.04824 0.00000 0.00000 -0.00006 -0.00006 -3.04830 D21 0.02944 0.00000 0.00000 0.00009 0.00009 0.02953 D22 -3.12331 0.00000 0.00000 0.00009 0.00009 -3.12322 D23 3.03837 0.00000 0.00000 0.00015 0.00015 3.03852 D24 -0.11438 0.00000 0.00000 0.00015 0.00015 -0.11423 D25 1.07891 -0.00001 0.00000 -0.00002 -0.00002 1.07889 D26 2.90370 0.00000 0.00000 0.00011 0.00011 2.90380 D27 -0.39446 -0.00001 0.00000 0.00018 0.00018 -0.39428 D28 -1.92636 -0.00001 0.00000 -0.00007 -0.00007 -1.92643 D29 -0.10156 0.00000 0.00000 0.00005 0.00005 -0.10151 D30 2.88346 -0.00001 0.00000 0.00013 0.00013 2.88359 D31 -0.02046 0.00000 0.00000 0.00004 0.00004 -0.02043 D32 3.12316 0.00000 0.00000 0.00002 0.00002 3.12319 D33 3.13276 0.00000 0.00000 0.00004 0.00004 3.13280 D34 -0.00680 0.00000 0.00000 0.00003 0.00003 -0.00677 D35 -1.81992 -0.00001 0.00000 -0.00050 -0.00050 -1.82042 D36 -1.33147 -0.00001 0.00000 -0.00039 -0.00039 -1.33185 D37 -0.98880 -0.00001 0.00000 0.00035 0.00035 -0.98845 D38 3.13226 -0.00001 0.00000 0.00034 0.00034 3.13261 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000985 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-1.299592D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,17) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4539 -DE/DX = 0.0 ! ! R14 R(11,17) 2.0773 -DE/DX = 0.0 ! ! R15 R(11,19) 2.2072 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4279 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0851 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0826 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0838 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0839 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8248 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5294 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6089 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3789 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0026 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5122 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.4961 -DE/DX = 0.0 ! ! A9 A(4,3,14) 121.6097 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1591 -DE/DX = 0.0 ! ! A11 A(3,4,17) 120.8999 -DE/DX = 0.0 ! ! A12 A(5,4,17) 120.4942 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6878 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9994 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3096 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1831 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.9392 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8776 -DE/DX = 0.0 ! ! A19 A(12,11,17) 121.9296 -DE/DX = 0.0 ! ! A20 A(12,11,19) 107.4842 -DE/DX = 0.0 ! ! A21 A(11,12,13) 128.7383 -DE/DX = 0.0 ! ! A22 A(3,14,15) 122.9936 -DE/DX = 0.0 ! ! A23 A(3,14,16) 121.8321 -DE/DX = 0.0 ! ! A24 A(15,14,16) 111.6093 -DE/DX = 0.0 ! ! A25 A(4,17,11) 95.8587 -DE/DX = 0.0 ! ! A26 A(4,17,18) 122.1108 -DE/DX = 0.0 ! ! A27 A(4,17,19) 124.0092 -DE/DX = 0.0 ! ! A28 A(11,17,18) 99.0598 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.343 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1559 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9871 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8951 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0639 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2739 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.614 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7751 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.337 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5855 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -173.6034 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.4656 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) 7.5165 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7951 -DE/DX = 0.0 ! ! D14 D(2,3,4,17) -173.1619 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 172.1401 -DE/DX = 0.0 ! ! D16 D(14,3,4,17) -0.2267 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) -158.8315 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) -1.9242 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) 28.4414 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) -174.6513 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6867 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.9524 -DE/DX = 0.0 ! ! D23 D(17,4,5,6) 174.0857 -DE/DX = 0.0 ! ! D24 D(17,4,5,9) -6.5534 -DE/DX = 0.0 ! ! D25 D(3,4,17,11) 61.8167 -DE/DX = 0.0 ! ! D26 D(3,4,17,18) 166.3696 -DE/DX = 0.0 ! ! D27 D(3,4,17,19) -22.6011 -DE/DX = 0.0 ! ! D28 D(5,4,17,11) -110.3722 -DE/DX = 0.0 ! ! D29 D(5,4,17,18) -5.8192 -DE/DX = 0.0 ! ! D30 D(5,4,17,19) 165.21 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1725 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 178.9441 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.494 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.3894 -DE/DX = 0.0 ! ! D35 D(17,11,12,13) -104.2735 -DE/DX = 0.0 ! ! D36 D(19,11,12,13) -76.2874 -DE/DX = 0.0 ! ! D37 D(12,11,17,4) -56.6541 -DE/DX = 0.0 ! ! D38 D(12,11,17,18) 179.4655 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RPM6|ZDO|C8H8O2S1|FM1914|06-Feb-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.6945029793,-1.1941795807,-0.4380145316|C, -1.5403055285,-1.5690894053,0.1630532299|C,-0.5844997784,-0.5853888937 ,0.6666362216|C,-0.9115503364,0.8255224054,0.4872756529|C,-2.156017436 7,1.1623494835,-0.1951254924|C,-3.0123957091,0.205931532,-0.6260172604 |H,-3.414998155,-1.9291627548,-0.7973755996|H,-1.2922055099,-2.6195832 116,0.3092849803|H,-2.3731603364,2.2220298307,-0.3344756909|H,-3.94907 75568,0.4539545061,-1.1201190727|O,1.4377135839,1.2107027738,-0.565130 1411|S,1.9894277156,-0.1344926995,-0.5672279511|O,3.2643353389,-0.5780 772512,-0.1017481354|C,0.6345401905,-0.9847306202,1.1528833865|H,1.230 4633522,-0.3765015598,1.8254261705|H,0.9129872317,-2.0294631944,1.2077 403911|C,-0.0060929848,1.8038825327,0.8056058578|H,-0.132505112,2.8318 025268,0.4862573488|H,0.8133880105,1.6681755801,1.5019506358||Version= EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=9.134e-010|RMSF=9.872e-0 06|ZeroPoint=0.1318994|Thermal=0.1421263|Dipole=-1.1120175,0.1928042,- 0.1688259|DipoleDeriv=-0.0129299,-0.2583187,-0.0296352,-0.1748551,0.39 20941,-0.0288286,-0.0073886,-0.1365538,-0.0231965,-0.5705731,0.3265988 ,-0.0355223,-0.1288641,-0.3090008,-0.0148385,-0.1575184,0.1921422,-0.3 439845,0.9205032,-0.3371219,0.0287657,0.1587596,0.299955,0.1357624,0.2 392701,-0.1179796,0.2465195,-0.3705676,-0.4093869,-0.0329502,-0.097315 3,-0.6784118,-0.1017608,-0.0044429,-0.1821489,-0.2416544,0.2242386,0.3 696979,0.1188331,0.0263222,-0.1211594,0.0344787,0.1258158,0.1791858,0. 0145933,-0.4322852,-0.1781212,-0.0508768,-0.0559992,-0.5883256,-0.0622 538,-0.0784412,-0.0741371,-0.2965338,0.2221682,0.0678314,0.0248152,0.1 623628,0.1461145,0.0586119,0.0466305,0.0295545,0.1504071,0.0932281,-0. 0287583,-0.0306227,-0.0110735,0.3012456,-0.0374764,-0.0340845,-0.02256 83,0.15731,0.097721,-0.0624778,-0.0232563,-0.0718166,0.2643509,-0.0148 594,-0.0190764,-0.0336179,0.1216953,0.3166905,0.0068378,0.051914,-0.07 71026,0.0864495,-0.0282259,0.0818228,0.0046437,0.1998886,-0.6067113,-0 .1717177,-0.1541477,-0.1245294,-0.5150217,0.3067375,0.0775393,0.201907 1,-0.487221,2.1575536,-0.4670732,-0.1487046,0.2810292,1.0732493,-0.290 2194,0.2784865,-0.134778,0.9686504,-1.4451187,0.3583491,0.1245355,0.14 98633,-0.6231403,-0.0995012,-0.553496,0.1455365,-0.4395836,-1.424299,0 .3604704,0.1046411,-0.1544961,-0.4712275,0.0670512,0.3093287,0.0273878 ,-0.7612825,0.2424882,-0.0536296,0.0483563,0.0894422,0.0341763,0.04448 65,-0.0697876,0.0081734,0.2838353,0.1652295,-0.0653295,0.005812,-0.070 0515,0.3175428,-0.0766385,-0.0357046,0.0022721,0.2003785,0.186272,0.46 31341,-0.0627255,0.0852401,-0.0194807,0.0817769,-0.2351785,-0.1562116, -0.0482786,0.0974938,-0.0106386,-0.0061146,0.0051111,0.3418379,0.01718 85,-0.0078071,-0.0829974,0.1178627,0.1388916,0.0897004,0.0668706,0.008 0354,0.0686894,0.0084754,0.0440792,0.1501921,0.1806101|Polar=159.96658 03,-9.7005426,116.7823227,19.0891136,-1.8226689,47.6705676|HyperPolar= 237.4862797,234.0136867,-17.0396818,32.2384785,-440.6852467,-2.1428334 ,47.2982502,165.1891359,31.6179425,-96.0646106|PG=C01 [X(C8H8O2S1)]|NI mag=1||0.64280614,-0.06588080,0.57400272,0.26058439,-0.04107185,0.2757 2553,-0.38625181,0.07319090,-0.16949111,0.65755881,0.12465073,-0.11047 388,0.06498898,-0.06231264,0.54519187,-0.16959348,0.03743102,-0.147495 24,0.26941381,-0.03539365,0.27530308,-0.06035342,0.00780989,-0.0342680 0,-0.12149620,-0.09155218,-0.02441816,0.67241199,-0.02038039,0.0201803 0,-0.01093163,-0.08251706,-0.16727024,-0.04572147,-0.04446406,0.612530 91,-0.03270094,0.00334740,-0.01198885,-0.02977307,-0.05062625,-0.08449 770,0.22777277,-0.01312205,0.26668334,-0.01710576,0.01790909,-0.007048 55,0.02237209,-0.01072941,0.00788233,-0.09297603,0.05937788,-0.0156639 8,0.60946890,-0.00703214,0.00288384,-0.00349533,-0.00695685,-0.0390145 7,-0.00097390,0.00915256,-0.23060266,0.00628314,0.08785894,0.67709051, -0.00667434,0.00814490,-0.00714726,0.00853171,-0.00615337,0.01116196,- 0.01483190,0.02825335,-0.07634457,0.20927641,0.00595339,0.24889614,0.0 2689392,-0.04367601,0.01148505,-0.02510434,-0.00408168,-0.01329194,0.0 0360419,0.03366306,-0.00124713,-0.19409012,0.05918139,-0.07440712,0.56 975648,-0.00807754,-0.06798894,-0.00309353,-0.00766824,-0.00838504,-0. 00413136,0.03241304,-0.01576283,0.01802968,0.06192653,-0.07143780,0.03 467302,0.13308764,0.66348008,0.01115704,-0.02124670,0.01187065,-0.0125 4267,-0.00214859,-0.00726864,-0.00143454,0.01595983,0.00334545,-0.0693 3777,0.03666078,-0.10535782,0.22353527,0.05651156,0.25691455,-0.080509 42,0.07132596,-0.00813653,-0.00789793,0.03469030,-0.00809288,-0.008855 45,-0.00380752,-0.00265117,-0.04838022,-0.01912623,-0.02776616,-0.2459 7314,-0.21651456,-0.09367282,0.55485047,0.01496381,-0.25448981,0.01098 967,0.06646552,-0.01904798,0.03561133,-0.02341308,-0.01271677,-0.01101 757,-0.04311726,-0.00271834,-0.02149046,-0.16684233,-0.28855323,-0.082 97519,0.11320047,0.68310196,-0.00701479,0.03971332,-0.07145665,-0.0091 5914,0.01828133,0.00189623,-0.00162992,-0.00189343,-0.00473115,-0.0284 5471,-0.00946969,-0.00761113,-0.09452238,-0.10920702,-0.10733582,0.217 79406,0.05034716,0.24768424,-0.11655613,-0.08211461,-0.03645733,-0.030 79174,-0.01443432,-0.01888985,-0.00062206,0.00012305,-0.00458937,0.000 15937,0.00055143,0.00020537,0.00012405,0.00084286,-0.00107638,0.004845 87,-0.00249561,-0.00115105,0.14370685,-0.08235148,-0.11794679,-0.04125 191,-0.00131724,0.00584108,-0.00063607,0.00012744,-0.00104301,0.000173 67,0.00018509,0.00050907,0.00016261,0.00099928,-0.00271673,0.00060600, -0.01524070,-0.03605486,-0.00715906,0.09693777,0.15129753,-0.03641811, -0.04101929,-0.06136443,-0.01906025,-0.00744335,-0.00344899,-0.0048966 2,0.00032480,0.00598854,0.00014784,-0.00004479,-0.00002119,-0.00097094 ,0.00060347,0.00159166,-0.00097161,-0.00069605,0.00670594,0.06042289,0 .04787783,0.05381395,-0.01394968,0.02865946,-0.01078608,-0.04480865,0. 03997316,-0.00266702,0.00361027,-0.01934915,-0.00157034,-0.00106302,-0 .00088256,-0.00160839,0.00006601,-0.00016317,0.00001023,-0.00056782,0. 00039441,-0.00435920,-0.00101145,0.00051528,0.00069491,0.06032343,0.01 686168,-0.01722038,0.00908271,0.04010228,-0.20650320,0.02369311,-0.008 06218,-0.03278959,-0.00378603,-0.00085163,-0.00078304,-0.00065814,-0.0 0081608,0.00030503,-0.00036752,0.00086815,0.00090511,0.00055151,0.0003 8848,0.00088413,0.00013511,-0.04806138,0.25682982,-0.01055865,0.014992 99,0.00028906,-0.00245628,0.02374717,-0.04266441,-0.00238685,-0.009272 21,0.00587844,-0.00123439,-0.00109688,0.00108763,-0.00022078,-0.000027 25,-0.00008745,-0.00427017,0.00055723,0.00558483,0.00067484,0.00021031 ,-0.00199037,0.02037418,-0.02859842,0.03345392,0.00028062,-0.00100276, -0.00414755,0.00044665,0.00008949,0.00027783,-0.00204930,-0.00048113,- 0.00227518,-0.01309412,0.02577542,-0.01118747,-0.04277655,0.03635673,- 0.00100631,0.00308595,-0.02019134,-0.00145149,0.00001966,-0.00029366,0 .00030071,-0.00020984,0.00009385,0.00037970,0.05700195,-0.00112084,-0. 00210215,-0.00039430,-0.00082641,0.00034440,-0.00044004,0.00099101,0.0 0095479,0.00058905,0.01318728,-0.01318739,0.00756567,0.03568573,-0.207 81000,0.02264284,-0.00680450,-0.03750510,-0.00268008,0.00003258,-0.000 34445,0.00002849,0.00001811,-0.00022145,-0.00000627,-0.04054199,0.2592 1861,-0.00392111,-0.00058760,0.00604493,0.00008130,-0.00011685,-0.0000 0745,-0.00221823,0.00038338,0.00084784,-0.01119138,0.01332463,0.000254 25,-0.00072960,0.02300278,-0.04326521,-0.00177447,-0.00940529,0.005880 40,0.00029739,-0.00016337,-0.00039450,0.00036949,0.00003998,-0.0007290 3,0.01908724,-0.02683588,0.03359186,-0.00925753,0.01394897,-0.00837369 ,0.00072528,0.00027199,-0.00055468,-0.00014731,0.00004360,-0.00006204, 0.00135670,-0.00096669,-0.00339705,-0.02969852,-0.00727548,-0.01812548 ,-0.17328441,0.03679924,-0.06995708,0.00053359,0.00002774,0.00034220,- 0.00011081,0.00011881,0.00008349,-0.00040239,-0.00072690,0.00099395,0. 21056887,0.02614009,-0.01842507,0.01405943,0.00015552,-0.00312821,0.00 015961,0.00012786,-0.00008094,0.00002485,-0.00146380,-0.00156444,-0.00 047649,-0.01940085,0.00268672,-0.01018361,0.03653245,-0.04368498,0.019 17326,0.00056579,-0.00058820,0.00031218,0.00042305,-0.00010546,0.00020 209,-0.00082741,0.00007744,-0.00047547,-0.04173594,0.06456612,-0.00857 716,0.00764286,0.00175242,-0.00055387,0.00021999,0.00146556,-0.0002198 2,0.00026990,0.00011273,-0.00336952,-0.00069845,0.00587088,-0.01808393 ,-0.00386708,-0.00404571,-0.06978552,0.01946605,-0.07766108,0.00033125 ,0.00002162,0.00004461,0.00008439,0.00004973,-0.00023909,0.00100985,-0 .00040750,-0.00173337,0.09891103,-0.02249362,0.07488565,-0.00602924,0. 00857687,-0.00317665,0.00814957,0.00281272,0.00549464,-0.02787087,0.01 804075,-0.01100338,-0.03714807,-0.04005626,-0.00213324,0.01138199,0.00 213681,0.00794418,-0.00309688,-0.01127169,-0.00136228,0.00017494,0.000 11780,-0.00006759,-0.00002497,0.00028807,-0.00012422,0.00004262,-0.000 26241,-0.00024397,0.00044952,-0.00009885,0.00003751,0.08070965,0.00557 612,-0.00908598,0.00290084,-0.00893425,-0.00281847,-0.00570876,0.02557 886,-0.01898124,0.01297514,0.02271343,0.03352709,0.00765577,-0.0110971 9,-0.00149585,-0.00688671,0.00298252,0.01062553,0.00112652,0.00017696, 0.00030521,0.00024645,0.00003087,-0.00006782,0.00001762,-0.00003980,-0 .00034201,0.00022249,-0.00019113,-0.00002294,0.00002346,-0.12555590,0. 34601182,0.00348490,-0.00529140,0.00178874,-0.00449863,-0.00152286,-0. 00283489,0.01557360,-0.01093274,0.00539908,0.02329317,0.02518137,0.005 18082,-0.00824793,-0.00107414,-0.00482356,0.00222208,0.00683772,0.0011 2446,-0.00004352,-0.00005131,0.00001743,0.00006648,-0.00018179,-0.0000 7060,0.00014293,0.00022075,-0.00004400,-0.00026782,0.00010859,-0.00020 872,0.00865030,-0.03171815,0.02909909,-0.00193198,0.00277233,-0.001046 43,0.00439481,0.00254417,0.00326375,-0.02864718,0.00397053,-0.00024281 ,-0.00313558,-0.00572051,-0.00055768,0.00063515,0.00018486,0.00061747, 0.00074247,-0.00225715,0.00042323,-0.00039058,-0.00057858,-0.00024168, 0.00008143,-0.00070387,0.00011519,-0.00009741,0.00051950,0.00004250,-0 .00063027,0.00024716,-0.00032240,-0.08757888,0.16904897,0.00409074,0.4 7615890,-0.00585040,0.00942975,-0.00308316,0.00984775,0.00288740,0.006 49079,-0.03228737,0.01797368,-0.01165752,-0.01933104,-0.02858691,-0.00 565789,0.01006715,0.00138319,0.00616571,-0.00308063,-0.01042200,-0.001 10272,-0.00022694,-0.00034982,-0.00030808,-0.00025109,0.00020829,0.000 03477,0.00000310,0.00040811,-0.00033661,0.00021980,0.00002322,-0.00004 218,0.10969507,-0.32206043,0.01487490,-0.30420783,0.39669780,0.0032946 5,-0.00388655,0.00180641,-0.00542482,-0.00222357,-0.00450702,0.0273027 1,-0.00986429,0.00599824,0.00747364,0.01495320,0.00147095,-0.00342051, -0.00083526,-0.00250890,0.00069755,0.00471508,-0.00001014,-0.00016649, -0.00004589,0.00011145,0.00000497,-0.00006670,0.00029026,-0.00010780,0 .00004667,0.00011183,-0.00007525,-0.00001071,0.00012600,0.01193204,-0. 00019884,-0.02517924,0.11759478,-0.04358841,0.10338268,0.00075968,-0.0 0109696,0.00032235,-0.00201169,-0.00121650,-0.00157702,0.00725754,-0.0 0226885,0.00360577,-0.00049112,0.00327973,0.00108396,0.00020822,-0.000 25333,-0.00006231,-0.00068759,0.00083349,-0.00043063,0.00024357,0.0003 7971,0.00019552,-0.00010516,0.00049930,0.00000612,0.00008444,-0.000326 99,0.00003697,0.00045823,-0.00018530,0.00028344,-0.00978046,-0.0026154 3,-0.00841272,-0.37610890,0.15682270,-0.13393894,0.40242746,-0.0000788 8,-0.00012824,-0.00004639,0.00006370,0.00042013,0.00028774,-0.00195502 ,0.00067295,-0.00101301,0.00061800,-0.00075089,-0.00017210,-0.00039404 ,0.00015156,-0.00020886,0.00039027,0.00009219,0.00021415,-0.00000901,- 0.00006050,-0.00002719,0.00013889,-0.00024874,-0.00004783,-0.00001939, -0.00001197,0.00001156,-0.00013867,0.00004424,-0.00008601,0.02412472,- 0.01369951,0.00928153,0.12505793,-0.06156880,0.04646833,-0.15025723,0. 07369660,0.00032582,-0.00068833,0.00016116,-0.00077619,-0.00050628,-0. 00032637,0.00312096,-0.00079167,0.00119438,0.00059280,0.00149801,0.000 80741,-0.00032598,-0.00009173,-0.00009608,-0.00010773,0.00052456,-0.00 005243,0.00014773,0.00018219,0.00006061,-0.00006368,0.00020952,-0.0000 9139,0.00004739,-0.00015239,0.00000332,0.00016576,-0.00006865,0.000069 01,-0.00099092,-0.00683980,0.00074271,-0.13099679,0.06092777,-0.061107 81,0.13316233,-0.05318808,0.05483707,0.01317518,-0.01911650,0.00632701 ,-0.06373456,-0.01902633,-0.03766341,-0.33600006,0.08270065,-0.1136750 1,0.00794928,0.07498153,0.00059629,-0.01326541,-0.00280351,-0.00923850 ,0.00317768,0.01837571,0.00080616,0.00010179,0.00087498,0.00043505,-0. 00164181,-0.00012186,-0.00000066,0.00003122,-0.00057381,0.00032581,0.0 0023611,-0.00020631,0.00047026,0.03588375,-0.03870295,-0.01832280,0.01 201169,0.04438176,-0.02236397,-0.01787846,0.00044897,-0.00063480,0.532 75004,-0.00130069,-0.00353723,-0.00059405,-0.01778786,0.00696033,-0.00 717285,0.11727658,-0.10530719,0.04243582,0.03423540,-0.02101956,0.0149 4962,-0.00213629,-0.00334770,-0.00070213,0.00125608,0.00201294,0.00064 259,-0.00009005,0.00033578,-0.00015656,-0.00063471,-0.00103735,-0.0004 4764,0.00069750,-0.00026080,0.00035089,-0.00018082,0.00008156,-0.00011 742,0.00140488,-0.01158426,0.00424172,0.00508345,-0.00300531,-0.002072 89,-0.00334511,0.00225999,-0.00165419,-0.12081112,0.45360000,-0.002638 27,0.00087864,0.00011615,-0.02267567,-0.00239964,-0.00039213,-0.160240 00,0.05172487,-0.12135270,-0.01379796,-0.00045404,0.00154088,0.0017125 3,0.00075048,0.00340760,-0.00059509,-0.00276037,0.00008157,0.00009575, 0.00010603,-0.00069234,-0.00012318,-0.00017622,-0.00098881,0.00009198, -0.00003710,-0.00020482,0.00019449,0.00001438,-0.00029331,-0.01202775, 0.01980114,0.00868476,-0.00990355,-0.01861600,-0.00524973,0.00858818,- 0.00092170,0.00576102,0.26184190,0.00795909,0.25523355,-0.00125082,0.0 0102212,-0.00057014,0.00078040,0.00169063,-0.00259148,-0.03241570,-0.0 0913356,-0.02498520,-0.00339174,-0.00311610,0.00024620,0.00113314,0.00 003990,0.00076551,-0.00021361,-0.00137201,-0.00015863,-0.00026965,-0.0 0006612,0.00014354,0.00009540,0.00008013,-0.00000542,-0.00000379,0.000 07215,0.00003028,-0.00002840,0.00003067,-0.00004698,-0.00296157,0.0026 4617,0.00145636,0.00173488,-0.00383502,0.00687163,-0.00082380,0.000370 59,-0.00084701,-0.08194204,-0.05639177,-0.06258686,0.11110470,-0.00065 083,0.00152855,-0.00038157,0.00273998,0.00033062,-0.00046136,-0.003360 31,0.00847830,-0.00022008,-0.00196534,-0.00299794,0.00004101,0.0013577 7,0.00019779,0.00057606,-0.00046880,-0.00131772,-0.00027114,-0.0001467 8,-0.00011394,0.00011413,0.00001502,-0.00002543,0.00001351,-0.00006220 ,0.00007758,-0.00000380,0.00002071,0.00000205,0.00002184,-0.00170942,0 .00123911,0.00080681,-0.00027126,0.00066998,0.00138419,-0.00025875,-0. 00010953,0.00023784,-0.05498235,-0.09303017,-0.06553087,0.06608433,0.1 0474891,0.00099406,-0.00131491,0.00063621,-0.00392857,-0.00056550,0.00 316298,-0.01123474,-0.00906281,-0.00510762,0.00250658,0.00436131,-0.00 121023,-0.00124664,-0.00038644,-0.00067095,0.00025875,0.00149707,0.000 23606,0.00021473,-0.00001196,-0.00042245,-0.00000458,-0.00004235,0.000 02576,0.00004710,0.00001394,-0.00000521,-0.00003453,0.00000714,0.00000 582,0.00334635,-0.00461196,-0.00186642,0.00988283,0.00712344,-0.017827 10,-0.00204156,0.00026181,-0.00144020,-0.07700935,-0.06874540,-0.10389 477,0.08538178,0.07712624,0.12335210,-0.00009039,0.00057281,-0.0000339 0,-0.00151623,0.00043071,0.00110747,-0.01625795,0.03141342,-0.00726449 ,-0.00176895,-0.00072077,-0.00385033,0.00027310,0.00059237,0.00020417, -0.00018845,-0.00039267,0.00003280,0.00003603,-0.00009418,-0.00016135, -0.00072480,-0.00044772,-0.00049083,-0.00006658,0.00007227,-0.00015930 ,0.00000117,0.00000112,-0.00002424,-0.00108727,0.00053506,0.00112278,0 .00129640,-0.00459523,0.00230145,-0.00039401,0.00092680,-0.00079278,-0 .04576108,0.04387512,-0.00140711,0.00501458,-0.00983008,-0.00266348,0. 06016002,0.00007023,-0.00070033,0.00005144,-0.00049262,-0.00024919,0.0 0006943,0.01836389,-0.01511707,0.00609485,0.00167387,0.00048138,-0.000 52878,-0.00034307,-0.00010477,-0.00012581,0.00002759,0.00031892,0.0000 3766,0.00008211,0.00016082,0.00000733,-0.00030811,0.00041145,-0.000167 25,0.00004878,-0.00005720,-0.00002707,0.00006313,-0.00003829,0.0000262 6,0.00021669,-0.00000494,-0.00026695,-0.00396316,-0.00276311,0.0036336 1,0.00126455,-0.00082074,0.00039083,0.04670372,-0.21380494,0.00855915, -0.00037157,-0.01961639,-0.00599642,-0.06239794,0.25212502,0.00005545, -0.00012844,-0.00000608,0.00051484,0.00031836,-0.00274504,-0.00698668, 0.01016842,0.00274380,-0.00199783,0.00176940,0.00460153,-0.00016792,-0 .00009392,-0.00025750,0.00016150,0.00012196,-0.00011169,-0.00012236,-0 .00000038,0.00024747,-0.00052357,-0.00014464,0.00024461,-0.00008963,0. 00001844,0.00016501,-0.00004790,0.00000202,0.00002676,0.00134577,-0.00 115869,-0.00162839,0.00221495,0.00693470,-0.00214714,-0.00044434,-0.00 038682,-0.00054444,-0.00319901,0.00798833,-0.03529395,-0.00152340,-0.0 1312486,0.00347692,0.01217778,-0.01205745,0.03093563,0.00921059,-0.012 57342,0.00481201,-0.01049256,-0.00346963,-0.00836453,0.04196655,-0.046 18692,0.01968407,-0.20694434,-0.14324128,-0.05654982,-0.06240377,-0.02 211507,-0.03493010,0.00305725,0.01995564,0.00037663,-0.00032580,-0.000 22954,0.00014630,0.00004018,-0.00012165,0.00022131,-0.00166286,0.00078 909,-0.00066616,-0.00055128,-0.00029352,-0.00028111,0.04444841,-0.0455 5523,-0.02449086,0.00103349,0.03991572,-0.01567870,-0.00273742,0.00139 188,-0.00135794,-0.04512517,-0.00115889,0.01370199,0.00290842,0.003971 36,-0.00448183,0.00107744,-0.00046290,-0.00148980,0.40232063,0.0041132 1,-0.00552201,0.00205383,-0.00374009,-0.00486843,-0.00294414,-0.004906 66,-0.05762631,0.00118333,-0.19495957,-0.27042740,-0.06383836,-0.02177 362,0.00156292,-0.01364154,0.00350508,0.00864862,0.00165070,-0.0001096 3,-0.00002094,0.00006205,-0.00048067,-0.00045715,-0.00013732,0.0007345 5,0.00048439,0.00071681,-0.00018487,0.00011415,0.00011681,0.00795312,- 0.00738081,-0.00667724,0.00547833,-0.00117844,-0.00577713,-0.00032657, -0.00001915,0.00035502,-0.01016544,-0.00746331,0.00117697,0.00163303,- 0.00069142,-0.00016612,-0.00008312,-0.00006511,-0.00016634,0.17029822, 0.58664841,-0.00241080,0.00407959,-0.00119085,0.00247127,0.00175616,0. 00436542,-0.01003016,0.00794532,0.00112459,-0.08631780,-0.09234576,-0. 08687269,-0.01673178,-0.00965387,-0.00310201,-0.00376596,-0.00367464,- 0.00005623,0.00017449,0.00000862,-0.00031346,0.00015105,0.00032984,-0. 00014909,-0.00077839,-0.00015203,-0.00067948,0.00017804,-0.00035287,0. 00008245,-0.01746062,0.02010304,-0.00147143,0.00246546,-0.01769438,0.0 0786229,0.00032831,-0.00080149,0.00056736,0.01461268,0.00363311,-0.007 11164,-0.00185708,-0.00002153,0.00136876,-0.00028644,0.00033814,0.0005 7585,0.21469923,0.01740772,0.25051502,0.00021046,-0.00030312,0.0002020 1,-0.00034133,-0.00064490,0.00021519,0.00031307,-0.00086857,-0.0041384 9,0.00312595,-0.02267122,0.00223227,-0.00175083,-0.00121601,0.00106424 ,0.00010374,0.00046304,0.00005873,0.00001789,0.00001694,-0.00003482,-0 .00000805,-0.00007165,-0.00016597,-0.00067584,-0.00010930,-0.00041603, 0.00007065,-0.00000712,-0.00013202,-0.00168815,0.00162735,0.00002059,- 0.00029161,0.00108431,0.00048855,-0.00001769,-0.00012915,-0.00005150,- 0.00021445,0.00029255,0.00031328,0.00006787,-0.00019155,-0.00013998,-0 .00011505,0.00000444,0.00023872,-0.03933171,0.02402258,-0.00435477,0.0 4208725,0.00040853,-0.00072256,0.00018733,-0.00023110,-0.00030348,-0.0 0048887,-0.00085102,-0.00234435,0.00153106,-0.00773058,-0.03337078,0.0 0430007,-0.00180124,-0.00067775,-0.00145536,0.00075148,0.00074186,0.00 030240,-0.00005527,-0.00005693,0.00001704,-0.00006868,-0.00012066,0.00 004823,-0.00039822,0.00033232,-0.00011471,-0.00018088,0.00011298,-0.00 002319,0.00195401,-0.00326480,-0.00100361,0.00124959,0.00118676,-0.000 17595,-0.00062796,-0.00005777,-0.00037628,-0.00174421,0.00009324,0.000 18496,0.00026467,0.00027601,0.00002705,0.00014580,-0.00023914,-0.00019 187,0.02081566,-0.20458838,0.05237493,-0.01678601,0.24916900,-0.000354 79,0.00062358,-0.00029295,0.00064234,0.00022252,-0.00029056,-0.0037305 1,0.00064622,0.00440181,-0.00370364,-0.00595166,0.00552124,0.00206750, -0.00064857,-0.00132805,-0.00036311,-0.00083223,-0.00021537,-0.0000209 0,0.00001620,0.00005144,-0.00007342,0.00001991,0.00017566,-0.00039125, -0.00014891,0.00018140,-0.00007224,-0.00002668,0.00023071,-0.00004714, -0.00027621,0.00122657,0.00045368,-0.00268934,-0.00044531,0.00004164,0 .00022448,0.00016709,0.00167401,0.00019813,-0.00062682,-0.00030749,-0. 00018078,0.00025956,0.00009202,0.00021567,-0.00021343,-0.00233869,0.05 566105,-0.05553102,0.01526481,-0.06221160,0.04797703,-0.00004965,-0.00 002467,-0.00019710,0.00001891,0.00031295,0.00004748,-0.00147335,0.0001 2734,0.00078044,-0.02484358,-0.01029281,-0.01920911,0.00098515,-0.0014 9509,-0.00387167,-0.00020817,-0.00009654,0.00016091,0.00000398,-0.0000 1027,-0.00000630,0.00000909,-0.00004293,0.00005931,0.00004592,-0.00007 469,0.00005508,-0.00028881,-0.00000477,0.00026899,-0.00397618,0.001778 40,0.00416167,0.00072514,0.00162593,0.00321577,-0.00040461,-0.00055080 ,-0.00061848,0.00024871,-0.00028371,-0.00054516,0.00046168,-0.00029199 ,0.00015377,0.00011173,-0.00018016,-0.00011678,-0.13648642,0.01899216, -0.09108646,-0.00156226,0.00488563,-0.00883305,0.16668265,-0.00006075, 0.00031954,0.00002937,0.00022176,0.00008746,0.00033035,-0.00099027,-0. 00115238,-0.00122524,-0.01953679,0.00197317,-0.01272400,-0.00167843,-0 .00148742,0.00081979,-0.00048905,0.00006139,-0.00025795,-0.00001897,-0 .00003729,-0.00003372,0.00003102,0.00003699,-0.00002304,0.00005819,-0. 00005457,0.00001382,0.00006763,-0.00006994,-0.00012301,0.00163580,-0.0 0090168,-0.00283333,0.00154078,-0.00093111,-0.00245521,-0.00029902,0.0 0013736,0.00003266,-0.00021261,-0.00194542,-0.00026138,0.00035188,0.00 035350,0.00048621,-0.00000383,0.00008373,0.00013191,0.01826943,-0.0371 4940,0.01672074,0.01548760,-0.00616533,0.01513824,-0.01437387,0.046840 91,0.00096463,-0.00161760,0.00075172,-0.00131381,-0.00043419,-0.000874 67,0.00475562,-0.00408623,0.00030382,-0.00905544,0.00454770,-0.0018287 8,-0.00518589,-0.00046052,0.00301875,0.00081885,0.00218271,0.00004907, -0.00004704,-0.00004524,0.00001400,0.00002429,-0.00008969,-0.00002100, 0.00005082,0.00012867,-0.00001890,0.00009900,0.00002460,-0.00049168,0. 00988874,-0.00767485,-0.01513778,0.00214631,0.00222562,-0.00217665,-0. 00074741,0.00014969,-0.00071313,-0.00498219,-0.00073599,0.00127542,0.0 0058489,-0.00012555,-0.00007951,0.00009549,-0.00025497,-0.00006924,-0. 10301302,0.01296370,-0.10998351,-0.01066498,0.00706844,-0.00124830,0.1 1558146,-0.01376663,0.12722890||0.00000528,-0.00000651,0.00000375,-0.0 0000685,-0.00000337,-0.00000708,0.00002547,-0.00001393,0.00000768,0.00 001684,0.00002494,0.00000241,-0.00000798,-0.00000120,-0.00000365,0.000 00208,0.00000873,0.00000083,0.00000004,-0.00000003,0.00000005,0.000000 36,0.00000002,-0.00000067,0.00000010,-0.00000003,-0.00000020,-0.000000 06,0.00000005,0.00000022,0.00001843,-0.00002362,-0.00001358,-0.0000050 4,0.00002561,-0.00000296,-0.00001033,0.,0.00000176,-0.00001819,0.00000 475,0.00001077,-0.00000006,-0.00000097,-0.00000208,0.00000103,0.000002 37,-0.00000303,-0.00002341,-0.00001540,0.00001291,0.00000407,-0.000000 62,-0.00000053,-0.00000179,-0.00000077,-0.00000660|||@ You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 06 13:44:59 2017.