Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5156. 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 16-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=H:\y3com\e3\1exoTSPM6.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 2.73938 -1.1037 -0.46858 C 1.59811 -1.55041 0.10815 C 0.59917 -0.62819 0.64384 C 0.86955 0.79922 0.52526 C 2.10024 1.21578 -0.13408 C 2.99928 0.31426 -0.59741 H -1.23684 -0.54125 1.78625 H 3.4919 -1.7931 -0.85159 H 1.39329 -2.6152 0.21031 C -0.60385 -1.09718 1.10512 C -0.08307 1.7264 0.874 H 2.27376 2.28826 -0.22909 H 3.92727 0.62169 -1.07376 H 0.00619 2.77157 0.59964 S -1.98704 -0.15536 -0.61528 O -1.45308 1.19518 -0.51379 O -3.25286 -0.65572 -0.18858 H -0.88195 1.53212 1.58117 H -0.84642 -2.15103 1.10262 Add virtual bond connecting atoms O16 and C11 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3545 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4473 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4613 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4576 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3711 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.457 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0834 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0814 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0843 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0212 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4558 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4264 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8176 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5132 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6692 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5972 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3878 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0048 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4773 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4812 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6735 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2601 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.7599 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4932 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6686 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0634 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2643 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.152 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.982 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.866 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.2742 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.9623 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.7441 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.9413 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 96.7936 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.7262 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 97.7825 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.475 calculate D2E/DX2 analytically ! ! A27 A(16,11,18) 84.3373 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 129.0528 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 122.7048 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1656 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9706 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8814 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0764 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.289 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6116 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7562 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3432 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5127 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.6636 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.3677 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.4814 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.9434 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.9779 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1206 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.0861 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 159.6295 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 0.9206 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -27.512 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 173.7792 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.8363 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.8593 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -173.8929 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.8027 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.5613 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -62.9713 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 24.7392 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.2953 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 108.8853 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -163.4042 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.2383 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.8651 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4865 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.4102 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 57.1503 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) -179.206 calculate D2E/DX2 analytically ! ! D37 D(18,11,16,15) -66.2222 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) 103.0809 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 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 2.739381 -1.103702 -0.468579 2 6 0 1.598107 -1.550411 0.108153 3 6 0 0.599168 -0.628190 0.643837 4 6 0 0.869552 0.799218 0.525261 5 6 0 2.100243 1.215781 -0.134075 6 6 0 2.999279 0.314259 -0.597407 7 1 0 -1.236837 -0.541251 1.786253 8 1 0 3.491895 -1.793101 -0.851585 9 1 0 1.393288 -2.615196 0.210314 10 6 0 -0.603846 -1.097176 1.105118 11 6 0 -0.083070 1.726403 0.873998 12 1 0 2.273755 2.288261 -0.229087 13 1 0 3.927265 0.621689 -1.073759 14 1 0 0.006190 2.771566 0.599637 15 16 0 -1.987036 -0.155361 -0.615279 16 8 0 -1.453082 1.195176 -0.513787 17 8 0 -3.252855 -0.655724 -0.188579 18 1 0 -0.881948 1.532117 1.581174 19 1 0 -0.846420 -2.151027 1.102617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354502 0.000000 3 C 2.458474 1.461276 0.000000 4 C 2.846943 2.495101 1.457622 0.000000 5 C 2.429072 2.821814 2.501720 1.457000 0.000000 6 C 1.447328 2.436820 2.861718 2.455872 1.354874 7 H 4.605532 3.445480 2.164160 2.797111 4.232130 8 H 1.090065 2.136920 3.458493 3.936052 3.391885 9 H 2.134825 1.089107 2.183291 3.468676 3.910853 10 C 3.695096 2.459260 1.371120 2.470515 3.767953 11 C 4.216425 3.761700 2.462221 1.374328 2.458414 12 H 3.432139 3.912242 3.474467 2.181301 1.090572 13 H 2.180432 3.397045 3.948235 3.455140 2.138682 14 H 4.860979 4.631980 3.451365 2.154317 2.709955 15 S 4.822851 3.914431 2.915029 3.220582 4.337907 16 O 4.781593 4.151483 2.979343 2.575079 3.573615 17 O 6.015478 4.941695 3.941035 4.429522 5.671081 18 H 4.925754 4.221663 2.781947 2.172521 3.454795 19 H 4.052594 2.706550 2.149241 3.461480 4.641942 6 7 8 9 10 6 C 0.000000 7 H 4.935424 0.000000 8 H 2.179046 5.557538 0.000000 9 H 3.437052 3.701674 2.491510 0.000000 10 C 4.227677 1.083363 4.592177 2.663382 0.000000 11 C 3.695952 2.702895 5.305179 4.633529 2.880490 12 H 2.135118 4.938825 4.304519 5.001218 4.639167 13 H 1.087466 6.016648 2.463761 4.306658 5.313471 14 H 4.053376 3.732014 5.923881 5.576093 3.949028 15 S 5.008413 2.545401 5.723348 4.261336 2.399999 16 O 4.539441 2.890004 5.787634 4.810933 2.932053 17 O 6.340125 2.824428 6.872034 5.058190 2.980903 18 H 4.614468 2.113494 6.008818 4.925054 2.686476 19 H 4.874127 1.791972 4.771582 2.455188 1.081411 11 12 13 14 15 11 C 0.000000 12 H 2.662162 0.000000 13 H 4.593140 2.495001 0.000000 14 H 1.084254 2.462157 4.774626 0.000000 15 S 3.063343 4.926944 5.982722 3.743778 0.000000 16 O 2.021159 3.894253 5.439723 2.419544 1.455801 17 O 4.105014 6.261957 7.346390 4.794682 1.426441 18 H 1.084459 3.715812 5.568310 1.813405 2.982148 19 H 3.958463 5.587146 5.934024 5.021141 2.869644 16 17 18 19 16 O 0.000000 17 O 2.602071 0.000000 18 H 2.197404 3.679657 0.000000 19 H 3.765352 3.113527 3.714274 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 2.739381 -1.103702 -0.468579 2 6 0 1.598107 -1.550411 0.108153 3 6 0 0.599168 -0.628190 0.643837 4 6 0 0.869552 0.799218 0.525261 5 6 0 2.100243 1.215781 -0.134075 6 6 0 2.999279 0.314259 -0.597407 7 1 0 -1.236837 -0.541251 1.786253 8 1 0 3.491895 -1.793101 -0.851585 9 1 0 1.393288 -2.615196 0.210314 10 6 0 -0.603846 -1.097176 1.105118 11 6 0 -0.083070 1.726403 0.873998 12 1 0 2.273755 2.288261 -0.229087 13 1 0 3.927265 0.621689 -1.073759 14 1 0 0.006190 2.771566 0.599637 15 16 0 -1.987036 -0.155361 -0.615279 16 8 0 -1.453082 1.195176 -0.513787 17 8 0 -3.252855 -0.655724 -0.188579 18 1 0 -0.881948 1.532117 1.581174 19 1 0 -0.846420 -2.151027 1.102617 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0081574 0.6905316 0.5925236 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.176679899556 -2.085694208411 -0.885486153415 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 3.019984611513 -2.929851916654 0.204379378657 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 1.132263448036 -1.187106825173 1.216675432425 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 1.643215112289 1.510303383518 0.992599266492 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 3.968884042937 2.297493410670 -0.253365203060 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 5.667815895886 0.593863757162 -1.128935791662 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 -2.337283183402 -1.022815984667 3.375528802252 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 6.598725293157 -3.388469490202 -1.609262600667 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 2.632932829360 -4.942003963725 0.397435690118 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 C10 Shell 10 SP 6 bf 28 - 31 -1.141103530726 -2.073361964488 2.088370192729 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 C11 Shell 11 SP 6 bf 32 - 35 -0.156979606053 3.262429077030 1.651616688897 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 H12 Shell 12 S 6 bf 36 - 36 4.296774168797 4.324186899315 -0.432911862398 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 H13 Shell 13 S 6 bf 37 - 37 7.421455281031 1.174822292400 -2.029110614514 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 H14 Shell 14 S 6 bf 38 - 38 0.011697314549 5.237500914160 1.133149537352 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.754953851128 -0.293589591667 -1.162708977109 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 O16 Shell 16 SP 6 bf 48 - 51 -2.745927067528 2.258555488042 -0.970916892430 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 O17 Shell 17 SP 6 bf 52 - 55 -6.147005078644 -1.239138669898 -0.356362836207 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 H18 Shell 18 S 6 bf 56 - 56 -1.666640233316 2.895281719573 2.987985656646 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 -1.599501923382 -4.064851747252 2.083643987671 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 337.3621467968 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) = -0.355079477345E-02 A.U. after 22 cycles NFock= 21 Conv=0.71D-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=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.33D-04 Max=5.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.85D-05 Max=2.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.69D-06 Max=9.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.84D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.57D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.31D-08 Max=3.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=4.89D-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 -- -1.17070 -1.10102 -1.08314 -1.01686 -0.99054 Alpha occ. eigenvalues -- -0.90415 -0.84745 -0.77465 -0.74970 -0.71697 Alpha occ. eigenvalues -- -0.63552 -0.61231 -0.59214 -0.56451 -0.54652 Alpha occ. eigenvalues -- -0.54126 -0.52967 -0.51856 -0.51234 -0.49640 Alpha occ. eigenvalues -- -0.48109 -0.45674 -0.44686 -0.43495 -0.42959 Alpha occ. eigenvalues -- -0.39966 -0.37830 -0.34488 -0.31107 Alpha virt. eigenvalues -- -0.03554 -0.01667 0.02086 0.03136 0.04136 Alpha virt. eigenvalues -- 0.08937 0.10033 0.14063 0.14204 0.15857 Alpha virt. eigenvalues -- 0.16753 0.18116 0.18687 0.19129 0.20472 Alpha virt. eigenvalues -- 0.20644 0.21027 0.21166 0.21413 0.22140 Alpha virt. eigenvalues -- 0.22305 0.22448 0.23667 0.27624 0.28579 Alpha virt. eigenvalues -- 0.29131 0.29728 0.32810 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17070 -1.10102 -1.08314 -1.01686 -0.99054 1 1 C 1S 0.00670 0.27120 -0.19587 0.37663 -0.14363 2 1PX -0.00462 -0.07914 0.04678 -0.01814 0.09318 3 1PY 0.00185 0.05821 -0.03881 0.06098 0.10455 4 1PZ 0.00200 0.03995 -0.02432 0.00960 -0.04649 5 2 C 1S 0.01757 0.29490 -0.18462 0.15668 -0.36738 6 1PX -0.00925 0.00462 -0.02400 0.16023 0.04892 7 1PY 0.00754 0.10685 -0.05872 0.01963 -0.01238 8 1PZ 0.00306 -0.00277 0.01021 -0.07972 -0.02388 9 3 C 1S 0.06080 0.37236 -0.14996 -0.26657 -0.32543 10 1PX -0.02728 0.03582 -0.05333 0.15162 0.04152 11 1PY 0.00742 0.04651 -0.00057 -0.07037 0.18995 12 1PZ -0.00135 -0.03211 0.02123 -0.06542 -0.00527 13 4 C 1S 0.04302 0.37514 -0.13592 -0.29835 0.27026 14 1PX -0.02010 0.00863 -0.05569 0.17262 0.04819 15 1PY -0.01089 -0.05464 0.03379 -0.02652 0.20830 16 1PZ 0.00167 -0.02310 0.01845 -0.07428 -0.03530 17 5 C 1S 0.01049 0.29689 -0.17831 0.12289 0.39281 18 1PX -0.00647 -0.03368 -0.00507 0.14249 -0.02268 19 1PY -0.00439 -0.09667 0.06352 -0.08701 0.00394 20 1PZ 0.00227 0.01613 0.00016 -0.07161 0.01185 21 6 C 1S 0.00562 0.26610 -0.19076 0.35468 0.19901 22 1PX -0.00407 -0.09444 0.05672 -0.03607 -0.05510 23 1PY -0.00080 -0.02078 0.01786 -0.06251 0.13031 24 1PZ 0.00173 0.04800 -0.02965 0.01869 0.02873 25 7 H 1S 0.05115 0.06329 -0.01285 -0.13479 -0.09668 26 8 H 1S 0.00115 0.07790 -0.06034 0.14534 -0.05871 27 9 H 1S 0.00669 0.08984 -0.05679 0.04192 -0.16934 28 10 C 1S 0.08316 0.17272 -0.04999 -0.29447 -0.31186 29 1PX -0.01444 0.08833 -0.03071 -0.07009 -0.10564 30 1PY 0.02646 0.04785 0.00216 -0.06639 0.01018 31 1PZ -0.02427 -0.03466 0.00928 0.01794 0.04133 32 11 C 1S 0.03729 0.20441 -0.01601 -0.35859 0.29410 33 1PX -0.00836 0.05285 -0.04541 -0.05171 0.08802 34 1PY -0.02356 -0.07842 0.00756 0.08659 -0.01136 35 1PZ -0.00491 -0.03031 -0.00530 0.00502 -0.03650 36 12 H 1S 0.00294 0.09268 -0.05394 0.02578 0.18120 37 13 H 1S 0.00086 0.07535 -0.05791 0.13480 0.08029 38 14 H 1S 0.00854 0.06875 -0.00566 -0.12672 0.14007 39 15 S 1S 0.62307 -0.02242 0.04850 0.03663 -0.00932 40 1PX -0.15787 0.18210 0.26787 -0.00562 -0.03702 41 1PY 0.11591 0.13191 0.30962 0.08767 0.01621 42 1PZ 0.12299 -0.01059 -0.04474 -0.04305 -0.01257 43 1D 0 -0.05551 0.00173 -0.01119 -0.01089 -0.00267 44 1D+1 -0.02827 0.01872 0.02591 -0.00243 -0.00432 45 1D-1 -0.00813 0.00937 0.01640 0.00103 0.00203 46 1D+2 0.00646 -0.03158 -0.06811 -0.01752 0.00362 47 1D-2 0.07677 -0.00456 0.00865 0.01021 0.00578 48 16 O 1S 0.39800 0.24366 0.57545 0.14297 0.03170 49 1PX -0.10539 0.01403 -0.05164 -0.06851 0.02115 50 1PY -0.21098 -0.06670 -0.16935 -0.05076 0.01705 51 1PZ 0.00890 0.01485 -0.01440 -0.05230 0.01880 52 17 O 1S 0.48596 -0.28755 -0.46349 -0.03697 0.04893 53 1PX 0.23764 -0.08434 -0.12520 -0.01033 0.00352 54 1PY 0.12091 -0.02786 -0.02346 0.01158 0.00925 55 1PZ -0.06678 0.03629 0.04691 -0.00864 -0.00824 56 18 H 1S 0.02962 0.08110 0.00898 -0.15797 0.08937 57 19 H 1S 0.03002 0.05246 -0.02425 -0.09834 -0.13949 6 7 8 9 10 O O O O O Eigenvalues -- -0.90415 -0.84745 -0.77465 -0.74970 -0.71697 1 1 C 1S 0.31378 0.25854 0.11277 0.13019 -0.20229 2 1PX -0.07950 0.18207 0.14361 -0.00313 -0.05565 3 1PY -0.16115 0.09635 0.16850 -0.11765 0.13198 4 1PZ 0.04003 -0.09444 -0.07118 -0.00110 0.02774 5 2 C 1S 0.26681 -0.21106 -0.29824 -0.02520 0.13281 6 1PX 0.18055 0.11379 0.02920 0.15086 -0.20441 7 1PY -0.02992 -0.04796 0.19801 -0.05400 0.03358 8 1PZ -0.08988 -0.06309 -0.01058 -0.08422 0.10193 9 3 C 1S -0.15808 -0.16027 0.19022 -0.16454 0.14015 10 1PX 0.14469 -0.23912 0.01437 -0.05193 0.11212 11 1PY 0.04327 -0.04122 0.32238 0.06911 -0.11397 12 1PZ -0.06012 0.10761 0.00450 0.00219 -0.07524 13 4 C 1S 0.09564 -0.20847 0.23395 0.11621 -0.16755 14 1PX -0.14867 -0.18250 -0.09633 0.07708 -0.12743 15 1PY 0.13282 0.10287 -0.27844 0.10239 -0.06814 16 1PZ 0.06504 0.08431 0.05878 -0.02934 0.07235 17 5 C 1S -0.29829 -0.16768 -0.28022 0.08478 -0.11163 18 1PX -0.13910 0.16285 -0.07013 -0.13583 0.20730 19 1PY 0.04520 -0.01994 -0.18678 0.06357 -0.06150 20 1PZ 0.06900 -0.08868 0.03951 0.07400 -0.10843 21 6 C 1S -0.24563 0.31625 0.09140 -0.15552 0.19945 22 1PX 0.04112 0.12902 0.06581 -0.04965 0.07567 23 1PY -0.20915 -0.12828 -0.22969 -0.05242 0.11456 24 1PZ -0.02237 -0.06841 -0.03293 0.02590 -0.03978 25 7 H 1S -0.12659 0.21277 -0.07238 0.10395 -0.18358 26 8 H 1S 0.15873 0.17329 0.06185 0.10241 -0.17389 27 9 H 1S 0.11165 -0.08121 -0.25474 -0.00152 0.06950 28 10 C 1S -0.32320 0.33364 -0.16597 0.09826 -0.24625 29 1PX -0.04108 -0.08890 0.06724 -0.15545 0.12777 30 1PY -0.00162 0.00756 0.15685 -0.00082 0.03247 31 1PZ 0.01266 0.05269 -0.02939 0.01592 -0.11311 32 11 C 1S 0.38132 0.25610 -0.15322 -0.08278 0.21832 33 1PX 0.01243 -0.10225 0.04257 0.13810 -0.12402 34 1PY 0.00430 0.03909 -0.18498 -0.04617 0.09384 35 1PZ 0.00041 0.05572 0.00184 -0.00584 0.10684 36 12 H 1S -0.12361 -0.06522 -0.24707 0.05915 -0.06231 37 13 H 1S -0.11787 0.20195 0.04545 -0.11143 0.16106 38 14 H 1S 0.17641 0.12578 -0.17680 -0.06146 0.13567 39 15 S 1S -0.03963 0.00810 0.03387 0.43437 0.28718 40 1PX -0.04099 0.04127 0.00194 0.07388 0.00265 41 1PY 0.01399 -0.04802 0.01468 -0.03233 -0.00213 42 1PZ -0.01276 0.06413 -0.02099 -0.00687 -0.03903 43 1D 0 -0.00228 0.01094 -0.00312 0.00770 0.00034 44 1D+1 -0.00436 0.00640 -0.00029 0.00633 0.00159 45 1D-1 0.00399 0.00193 0.00016 -0.00298 0.00650 46 1D+2 0.00634 0.00537 0.00071 -0.00910 0.00309 47 1D-2 0.00529 -0.00878 0.00374 -0.00755 -0.00239 48 16 O 1S 0.05028 -0.03847 -0.06345 -0.42963 -0.27152 49 1PX 0.03886 0.04930 -0.01597 -0.09527 -0.04944 50 1PY 0.04049 0.02279 -0.05358 -0.25803 -0.14092 51 1PZ 0.04052 0.07137 -0.02623 -0.05200 0.02046 52 17 O 1S 0.06758 -0.03711 -0.01685 -0.42956 -0.26883 53 1PX -0.00683 0.01445 0.00530 0.19931 0.14291 54 1PY 0.00723 -0.01288 0.00976 0.05918 0.06722 55 1PZ -0.00771 0.02439 -0.01312 -0.05090 -0.07069 56 18 H 1S 0.16451 0.18699 -0.07708 -0.09240 0.18212 57 19 H 1S -0.14239 0.16112 -0.17540 0.06912 -0.15378 11 12 13 14 15 O O O O O Eigenvalues -- -0.63552 -0.61231 -0.59214 -0.56451 -0.54652 1 1 C 1S 0.03092 -0.03092 0.18241 0.00321 -0.02847 2 1PX 0.27651 -0.11823 0.11667 0.01364 0.11262 3 1PY -0.17953 -0.27861 -0.12870 0.00086 -0.09768 4 1PZ -0.14353 0.06149 -0.05958 -0.08910 -0.00317 5 2 C 1S 0.00935 0.07994 -0.17726 -0.00451 0.00295 6 1PX -0.12055 0.20554 0.06042 -0.08943 -0.00782 7 1PY -0.25249 -0.17831 0.20651 0.01424 -0.08952 8 1PZ 0.05619 -0.10034 -0.03031 -0.07168 0.08025 9 3 C 1S 0.10237 -0.02873 0.21190 0.00514 0.02301 10 1PX -0.14656 -0.08053 -0.14692 -0.05829 0.11877 11 1PY -0.07811 0.26464 -0.03762 -0.01455 0.10169 12 1PZ 0.06358 0.05864 0.06303 -0.21321 0.08573 13 4 C 1S 0.09589 -0.01464 -0.20979 -0.01452 0.06933 14 1PX -0.12483 -0.18276 0.11981 -0.07680 0.09552 15 1PY 0.14069 -0.20433 -0.13174 -0.00519 -0.12526 16 1PZ 0.05927 0.10546 -0.04845 -0.23525 0.04815 17 5 C 1S -0.00037 0.07629 0.17461 0.00418 0.00292 18 1PX -0.00984 0.24661 0.02892 -0.08232 -0.01502 19 1PY 0.27831 0.07048 0.22689 0.03975 -0.02442 20 1PZ 0.00285 -0.12375 -0.01321 -0.08134 0.06355 21 6 C 1S 0.04419 -0.02290 -0.19273 -0.00984 -0.00431 22 1PX 0.32391 -0.00796 -0.13415 0.00598 0.10258 23 1PY 0.05119 0.31417 -0.03888 -0.02418 0.05910 24 1PZ -0.16776 0.00679 0.06993 -0.08787 -0.00539 25 7 H 1S -0.18842 0.13555 -0.10559 -0.10235 0.08143 26 8 H 1S 0.25044 0.03200 0.21966 0.03066 0.08737 27 9 H 1S 0.17938 0.11446 -0.24162 -0.00522 0.07081 28 10 C 1S -0.07154 -0.06195 -0.02699 -0.05873 0.00640 29 1PX 0.25768 -0.07513 0.27828 -0.05713 -0.05522 30 1PY 0.01290 0.29950 0.18280 -0.00065 -0.02723 31 1PZ -0.12383 0.07173 -0.11569 -0.23357 0.15657 32 11 C 1S -0.05461 -0.05934 0.01932 -0.05918 -0.03001 33 1PX 0.23843 -0.17321 -0.21390 -0.08238 -0.08335 34 1PY -0.11162 -0.27814 0.26849 -0.01748 0.01371 35 1PZ -0.10101 0.12843 0.08534 -0.27044 0.04217 36 12 H 1S 0.17686 0.10922 0.25223 0.02607 -0.02177 37 13 H 1S 0.25830 0.03920 -0.20443 0.02060 0.07434 38 14 H 1S -0.06538 -0.23434 0.16819 0.00426 -0.01294 39 15 S 1S -0.00141 -0.03695 0.02099 0.08668 -0.00233 40 1PX -0.01351 0.05611 -0.03661 0.17624 -0.34097 41 1PY 0.04094 -0.00209 0.01409 -0.33384 -0.13445 42 1PZ -0.10653 0.13172 -0.01830 0.24675 -0.07250 43 1D 0 -0.01355 0.01066 -0.00067 0.01965 0.00216 44 1D+1 -0.00075 0.00406 0.00227 -0.01077 -0.01854 45 1D-1 -0.00606 0.01320 0.00590 -0.00175 -0.01189 46 1D+2 -0.00208 0.00246 0.00687 0.03950 0.05271 47 1D-2 0.00808 0.00061 -0.00939 0.03791 -0.02544 48 16 O 1S -0.01346 -0.02951 -0.01267 0.13786 0.23826 49 1PX -0.02439 0.04969 -0.04289 0.43073 -0.07518 50 1PY -0.04739 -0.04750 0.03938 0.11307 0.50140 51 1PZ -0.12424 0.15386 0.02619 0.27923 -0.00845 52 17 O 1S 0.04278 0.03670 -0.03148 -0.10077 -0.32128 53 1PX -0.05334 -0.01274 0.01335 0.32029 0.37276 54 1PY 0.00486 -0.01464 0.04205 -0.18919 0.18346 55 1PZ -0.05747 0.09867 -0.04046 0.13019 -0.28046 56 18 H 1S -0.18640 0.15528 0.12216 -0.10693 0.05112 57 19 H 1S -0.07717 -0.20009 -0.17814 -0.01791 0.03342 16 17 18 19 20 O O O O O Eigenvalues -- -0.54126 -0.52967 -0.51856 -0.51234 -0.49640 1 1 C 1S -0.02624 0.02423 0.03926 -0.05882 0.00874 2 1PX 0.23670 -0.21884 -0.15214 -0.09316 0.10403 3 1PY 0.00473 0.06581 0.16453 -0.03493 0.30471 4 1PZ -0.08842 0.13113 0.06048 0.03580 0.11724 5 2 C 1S 0.01538 0.06881 -0.00144 0.05141 0.06121 6 1PX -0.20254 0.09620 0.07852 0.08085 -0.07102 7 1PY -0.04354 0.43433 0.00716 -0.11474 -0.10170 8 1PZ 0.13989 -0.01593 -0.05808 -0.04386 0.21505 9 3 C 1S 0.02307 0.05197 -0.03492 0.02950 -0.03468 10 1PX 0.20840 0.21195 -0.22584 -0.09485 0.00998 11 1PY -0.02024 -0.00177 -0.16227 0.11076 -0.16849 12 1PZ -0.05470 -0.05674 0.09119 0.05603 0.18354 13 4 C 1S 0.04330 -0.03631 -0.02987 -0.00667 -0.05802 14 1PX 0.22656 -0.12691 -0.17162 0.08408 0.13389 15 1PY -0.06899 0.02389 0.25822 -0.05267 0.18443 16 1PZ -0.04632 0.08818 0.04903 -0.11091 0.12638 17 5 C 1S 0.02701 -0.06583 -0.00871 -0.07049 0.03927 18 1PX -0.17245 0.04063 0.05879 -0.06951 -0.05746 19 1PY 0.06634 0.45057 -0.00895 -0.11289 0.12214 20 1PZ 0.13253 -0.01092 -0.05552 -0.00583 0.19912 21 6 C 1S -0.02358 -0.03277 0.03920 0.05163 0.02353 22 1PX 0.17792 0.29960 -0.16845 0.08905 0.02436 23 1PY -0.09886 -0.02930 -0.09327 0.06252 -0.30498 24 1PZ -0.05742 -0.14245 0.06590 -0.07393 0.15420 25 7 H 1S 0.06917 0.13084 -0.10820 0.21965 0.16854 26 8 H 1S 0.12822 -0.16244 -0.15364 -0.07550 -0.12094 27 9 H 1S 0.07681 -0.28242 -0.02369 0.08607 0.12721 28 10 C 1S -0.05135 0.01560 0.01206 0.03441 -0.03436 29 1PX -0.13584 -0.16286 0.23610 -0.03167 0.05177 30 1PY -0.03234 0.00422 0.06905 0.42230 0.35526 31 1PZ 0.07091 0.12856 -0.09481 0.12404 0.15567 32 11 C 1S -0.03760 -0.02206 -0.00875 -0.02724 -0.03403 33 1PX -0.14444 0.11069 0.17732 0.16286 -0.00714 34 1PY 0.05030 -0.02618 -0.19216 0.43848 -0.11862 35 1PZ 0.11068 -0.05542 -0.11839 -0.25667 0.13428 36 12 H 1S 0.03456 0.29796 -0.00485 -0.11863 0.09302 37 13 H 1S 0.09612 0.20551 -0.12625 0.12277 -0.08697 38 14 H 1S -0.01421 -0.00379 -0.11284 0.35821 -0.13214 39 15 S 1S -0.08944 -0.01590 -0.09853 -0.00847 0.02999 40 1PX -0.01484 -0.02684 -0.21402 -0.00031 0.09153 41 1PY 0.17378 -0.00061 0.13776 0.04948 -0.15194 42 1PZ 0.37056 0.02368 0.24268 0.06269 -0.02169 43 1D 0 0.03059 0.00403 0.02051 0.01466 -0.00717 44 1D+1 -0.01474 -0.00683 -0.02430 -0.01038 0.00024 45 1D-1 0.03555 -0.00591 0.02561 -0.00863 -0.01519 46 1D+2 -0.02668 -0.00075 0.02712 0.00254 -0.01055 47 1D-2 -0.04701 -0.00285 -0.06251 -0.01982 0.05406 48 16 O 1S -0.10642 0.02053 0.01144 -0.01978 0.06101 49 1PX -0.21757 -0.01815 -0.20290 -0.03667 0.14746 50 1PY -0.09190 0.03402 0.15744 0.01869 -0.01677 51 1PZ 0.36257 -0.02171 0.25777 -0.05003 -0.04773 52 17 O 1S 0.00777 -0.02240 -0.13238 0.00495 0.00416 53 1PX -0.02684 0.03498 0.11450 -0.01427 0.11936 54 1PY 0.17262 0.01819 0.36546 0.07324 -0.25320 55 1PZ 0.37432 0.02366 0.14817 0.10605 -0.02785 56 18 H 1S 0.12210 -0.09014 -0.12997 -0.26838 0.08204 57 19 H 1S 0.01741 0.02294 -0.08429 -0.26504 -0.27304 21 22 23 24 25 O O O O O Eigenvalues -- -0.48109 -0.45674 -0.44686 -0.43495 -0.42959 1 1 C 1S 0.00824 -0.02926 0.00713 0.01537 -0.00884 2 1PX 0.10335 -0.28493 -0.06830 0.01110 -0.02471 3 1PY -0.16905 0.02748 0.01929 0.29762 -0.07548 4 1PZ 0.28182 0.09562 -0.27309 0.06820 0.02408 5 2 C 1S -0.04554 -0.00799 0.00603 -0.02357 0.00369 6 1PX 0.21576 0.25559 -0.17837 0.07510 0.02328 7 1PY 0.06917 -0.07970 -0.00252 -0.31412 0.07336 8 1PZ 0.20762 -0.21337 -0.19215 0.00854 -0.01291 9 3 C 1S 0.03797 -0.05193 0.01450 0.00134 -0.01683 10 1PX 0.07236 -0.27572 -0.00623 -0.05089 -0.03001 11 1PY 0.01495 0.06275 0.00755 0.35232 -0.10214 12 1PZ 0.20935 0.04398 -0.11548 0.02260 -0.00897 13 4 C 1S 0.02274 0.06443 0.00039 0.01693 -0.00977 14 1PX 0.05402 0.28657 -0.04128 -0.11553 0.11175 15 1PY -0.00600 -0.00527 0.00933 -0.32832 0.08044 16 1PZ 0.28460 -0.05376 0.12419 0.06948 -0.05162 17 5 C 1S -0.03247 0.00031 -0.00409 -0.01198 0.02055 18 1PX 0.24491 -0.26186 0.02577 0.11087 -0.08957 19 1PY -0.11425 0.00559 0.01519 0.26735 -0.07106 20 1PZ 0.20306 0.19585 -0.13659 -0.00101 0.07091 21 6 C 1S -0.00157 0.02949 -0.00146 0.01637 -0.00611 22 1PX 0.10273 0.27931 -0.16819 -0.03697 0.08180 23 1PY 0.18352 -0.03391 -0.01125 -0.28590 0.06183 24 1PZ 0.29454 -0.12292 -0.15414 0.09876 -0.01600 25 7 H 1S -0.15220 -0.18074 0.02991 -0.11659 0.00063 26 8 H 1S 0.06774 -0.22742 0.03605 -0.17089 0.01427 27 9 H 1S -0.09169 0.00313 0.01722 0.24054 -0.06538 28 10 C 1S -0.02031 0.05095 -0.01825 -0.01924 0.01145 29 1PX 0.11566 0.18790 -0.08142 -0.04850 0.04481 30 1PY -0.18141 -0.04948 0.05434 -0.19049 0.03492 31 1PZ -0.03806 -0.23583 -0.05364 -0.08347 -0.02276 32 11 C 1S 0.01694 -0.04071 0.03247 -0.02431 0.01014 33 1PX 0.19250 -0.15680 0.13933 -0.04875 -0.08910 34 1PY 0.11544 0.04292 0.01078 0.14866 -0.07387 35 1PZ 0.01255 0.20634 0.20254 -0.03100 0.11738 36 12 H 1S -0.08891 -0.04487 0.02340 0.24453 -0.07028 37 13 H 1S 0.00632 0.24922 -0.06690 -0.12258 0.07765 38 14 H 1S 0.10299 -0.04605 -0.00513 0.12446 -0.08816 39 15 S 1S -0.00147 0.00938 -0.02223 0.01199 0.00106 40 1PX 0.08850 0.01284 -0.00144 0.01579 0.04565 41 1PY -0.09424 -0.05390 -0.06922 0.02641 0.04650 42 1PZ 0.16650 0.00532 0.05469 0.00314 -0.01083 43 1D 0 0.00784 -0.00212 0.02666 0.01450 0.03196 44 1D+1 -0.03810 0.01506 -0.06411 -0.03215 -0.10395 45 1D-1 -0.02419 0.00471 -0.08664 -0.02469 -0.08415 46 1D+2 -0.04150 -0.04094 -0.10406 0.03012 0.11932 47 1D-2 0.03345 -0.00584 -0.01364 -0.02126 -0.01911 48 16 O 1S 0.03885 0.02185 0.05706 -0.00921 0.00527 49 1PX 0.00531 -0.16425 -0.36981 0.09393 0.44638 50 1PY -0.03384 0.05473 0.18194 0.01707 0.01309 51 1PZ 0.00979 0.05497 -0.38508 -0.14305 -0.49108 52 17 O 1S -0.00666 0.00528 -0.00981 0.00270 -0.00370 53 1PX 0.20714 0.01963 0.24434 -0.00100 0.07220 54 1PY -0.20212 -0.17046 -0.30394 0.16635 0.49301 55 1PZ 0.29560 -0.01525 0.39950 0.14197 0.35467 56 18 H 1S -0.12781 0.16751 0.03287 -0.04391 0.12708 57 19 H 1S 0.09933 0.03533 -0.03355 0.15569 -0.03317 26 27 28 29 30 O O O O V Eigenvalues -- -0.39966 -0.37830 -0.34488 -0.31107 -0.03554 1 1 C 1S 0.00465 -0.00077 0.00186 0.00333 -0.00091 2 1PX -0.09677 0.18497 -0.07576 -0.09762 0.16562 3 1PY 0.00966 -0.00501 -0.00123 0.00031 0.00024 4 1PZ -0.09448 0.38321 -0.14365 -0.16935 0.32390 5 2 C 1S -0.02636 -0.00165 -0.00345 -0.01004 -0.00727 6 1PX 0.12044 0.22043 0.00846 -0.13109 -0.12319 7 1PY -0.03895 0.00098 0.00147 -0.00426 -0.00807 8 1PZ 0.07919 0.41408 0.00972 -0.29999 -0.26719 9 3 C 1S 0.01919 -0.01164 0.00303 0.00126 0.00941 10 1PX 0.11857 -0.01454 0.12148 0.02132 -0.13397 11 1PY 0.01572 -0.02459 -0.00938 -0.02207 0.03553 12 1PZ 0.40261 -0.00740 0.24750 0.10703 -0.28414 13 4 C 1S 0.01155 -0.00655 0.01316 0.00081 0.00436 14 1PX 0.03055 -0.17450 0.12738 -0.12405 -0.03149 15 1PY -0.04539 0.00955 0.01625 -0.02342 -0.01983 16 1PZ 0.00066 -0.38684 0.27753 -0.26194 -0.06391 17 5 C 1S 0.00437 0.01387 -0.00502 0.01056 -0.01236 18 1PX -0.19628 -0.18114 -0.01981 0.11416 -0.13898 19 1PY 0.00665 -0.00632 -0.00159 0.00188 0.00342 20 1PZ -0.31208 -0.27513 -0.05841 0.26026 -0.30724 21 6 C 1S 0.00225 -0.00211 0.00212 -0.00256 0.00102 22 1PX -0.17574 -0.01469 -0.11073 0.16042 0.08552 23 1PY -0.01323 -0.00138 0.00473 -0.00469 -0.00046 24 1PZ -0.39165 -0.06501 -0.20377 0.29361 0.16978 25 7 H 1S -0.04582 -0.00589 -0.03675 0.02022 0.04015 26 8 H 1S -0.03502 -0.00422 0.00015 -0.00725 -0.00178 27 9 H 1S 0.00684 -0.00493 -0.00330 -0.00568 0.00533 28 10 C 1S -0.03670 0.00001 -0.02900 -0.04896 -0.03662 29 1PX 0.27896 0.00243 0.04949 0.25060 0.18015 30 1PY -0.16734 0.00711 -0.03067 -0.11476 -0.07153 31 1PZ 0.36119 -0.02654 0.04806 0.41857 0.31753 32 11 C 1S -0.00430 0.02802 -0.02958 0.02764 -0.03863 33 1PX -0.03624 -0.16503 0.06711 -0.23248 0.29210 34 1PY 0.02749 -0.10203 0.01575 -0.10065 0.11243 35 1PZ -0.00518 -0.14587 0.03875 -0.31081 0.40381 36 12 H 1S 0.00701 -0.00470 -0.00264 0.00318 0.00482 37 13 H 1S 0.01789 0.01384 -0.00259 0.00591 -0.00294 38 14 H 1S 0.01878 -0.05018 -0.00367 -0.01687 -0.00238 39 15 S 1S -0.12858 0.14856 0.43215 0.14475 0.03834 40 1PX -0.05172 0.01299 0.19783 -0.03902 0.01085 41 1PY 0.06171 -0.00625 -0.20610 0.05633 -0.12355 42 1PZ 0.04399 -0.10462 -0.11479 -0.17980 -0.17794 43 1D 0 -0.05402 0.05960 0.14179 0.05190 0.01987 44 1D+1 -0.04199 -0.00769 0.04801 -0.02915 -0.01484 45 1D-1 -0.00713 -0.02384 0.05854 -0.00256 0.05432 46 1D+2 -0.00499 -0.05993 0.02296 -0.04665 0.01377 47 1D-2 0.13464 -0.09729 -0.23191 -0.03998 -0.00396 48 16 O 1S -0.01796 -0.04206 0.02571 -0.06698 0.07044 49 1PX 0.14852 -0.24606 0.08394 -0.05876 0.07263 50 1PY -0.25839 0.20282 0.35453 0.06973 -0.02159 51 1PZ 0.03895 -0.14517 0.20074 0.00164 0.20972 52 17 O 1S -0.01944 0.01397 0.01913 0.00040 0.00156 53 1PX 0.24940 -0.08161 -0.39549 0.00562 0.01489 54 1PY -0.09121 -0.11838 0.08942 -0.13118 0.05928 55 1PZ 0.03558 0.20193 0.16871 0.22968 0.10336 56 18 H 1S 0.00779 0.06702 -0.04817 0.01711 -0.00969 57 19 H 1S 0.06089 -0.00621 0.00066 0.01898 0.00512 31 32 33 34 35 V V V V V Eigenvalues -- -0.01667 0.02086 0.03136 0.04136 0.08937 1 1 C 1S -0.00002 0.00016 0.00010 -0.00005 0.00087 2 1PX -0.02421 0.13734 0.02537 0.19196 0.14266 3 1PY -0.00050 -0.00136 -0.00171 -0.00028 -0.00196 4 1PZ -0.04638 0.27285 0.05495 0.37850 0.28611 5 2 C 1S -0.00744 0.00422 0.01380 0.00590 -0.00007 6 1PX -0.04125 -0.12993 -0.15374 -0.12850 -0.14180 7 1PY -0.00653 0.00474 0.01433 0.00701 -0.00002 8 1PZ -0.10250 -0.24581 -0.26310 -0.23819 -0.27694 9 3 C 1S 0.00230 -0.00548 0.00385 -0.03181 0.03455 10 1PX 0.11416 -0.02608 0.18466 -0.06140 0.14048 11 1PY -0.00212 -0.01090 -0.01962 -0.01523 0.00296 12 1PZ 0.20540 -0.03113 0.42040 -0.13318 0.32932 13 4 C 1S -0.00660 0.01025 -0.00290 0.02822 -0.03226 14 1PX -0.11299 0.12423 0.05614 0.12105 -0.13735 15 1PY -0.00833 0.00174 0.02222 0.00681 -0.00522 16 1PZ -0.22284 0.25493 0.13395 0.28130 -0.30818 17 5 C 1S -0.00065 0.00356 0.01102 0.00318 0.00364 18 1PX -0.06601 -0.08503 -0.22996 0.05023 0.14774 19 1PY -0.00034 -0.00223 -0.00647 0.00020 0.00034 20 1PZ -0.12997 -0.15016 -0.40289 0.10846 0.29036 21 6 C 1S 0.00023 -0.00007 0.00043 -0.00007 -0.00091 22 1PX 0.10783 -0.00722 0.17338 -0.14788 -0.14640 23 1PY -0.00161 0.00030 0.00103 0.00200 -0.00159 24 1PZ 0.20928 -0.01352 0.34020 -0.28637 -0.28776 25 7 H 1S -0.05288 -0.00337 -0.02992 0.00866 -0.02968 26 8 H 1S -0.00216 0.00130 0.00438 0.00237 0.00010 27 9 H 1S 0.00023 -0.00397 -0.00543 -0.00496 0.00023 28 10 C 1S -0.05056 -0.00415 0.04870 -0.02626 0.01654 29 1PX 0.09120 0.01284 -0.20723 0.09077 -0.11179 30 1PY -0.05388 -0.01265 0.08825 -0.03675 0.04406 31 1PZ 0.11682 -0.00556 -0.31320 0.14451 -0.15328 32 11 C 1S 0.00105 -0.00279 0.01063 0.02228 0.01084 33 1PX 0.08090 -0.10142 -0.12004 -0.24081 0.10361 34 1PY 0.02364 -0.03418 -0.03919 -0.07936 0.02653 35 1PZ 0.11975 -0.13303 -0.15710 -0.31736 0.11897 36 12 H 1S 0.00082 0.00070 -0.00387 0.00050 -0.00375 37 13 H 1S -0.00022 0.00186 0.00427 0.00125 0.00086 38 14 H 1S -0.00718 0.00333 0.00713 0.02331 -0.01560 39 15 S 1S 0.03409 0.14684 -0.09161 -0.07820 -0.00556 40 1PX 0.27662 -0.32791 0.04327 0.35426 -0.31869 41 1PY -0.18959 0.41534 -0.06243 -0.19530 -0.24982 42 1PZ 0.62333 0.31155 -0.23563 0.02672 0.00310 43 1D 0 -0.05296 0.10329 -0.03252 -0.09831 0.00720 44 1D+1 0.03534 0.08662 -0.03201 -0.07075 0.07807 45 1D-1 -0.01640 -0.04115 -0.00757 -0.01261 0.04196 46 1D+2 0.01041 0.00082 -0.00984 0.01441 -0.14601 47 1D-2 -0.03807 -0.07496 0.04275 0.04916 -0.01024 48 16 O 1S 0.01370 -0.10690 0.01360 -0.00313 0.09795 49 1PX -0.11524 0.26861 -0.09709 -0.24893 0.03919 50 1PY 0.08910 0.15139 -0.08601 -0.02447 -0.17901 51 1PZ -0.27762 -0.14174 0.05203 -0.08213 -0.01541 52 17 O 1S -0.00642 -0.08743 0.03619 0.07584 -0.09741 53 1PX -0.16720 -0.14553 0.09584 0.08206 -0.15713 54 1PY 0.07748 -0.32337 0.08860 0.18796 0.00781 55 1PZ -0.31191 -0.05458 0.06555 -0.09203 0.09853 56 18 H 1S 0.03090 -0.01591 -0.00364 -0.00632 0.02322 57 19 H 1S -0.00437 0.00684 -0.00161 -0.01081 0.00096 36 37 38 39 40 V V V V V Eigenvalues -- 0.10033 0.14063 0.14204 0.15857 0.16753 1 1 C 1S -0.00045 0.08444 -0.00465 -0.17611 0.15025 2 1PX 0.06749 0.05006 0.14481 -0.04810 0.17770 3 1PY 0.00368 0.29114 0.01249 -0.36134 0.32902 4 1PZ 0.12839 -0.03050 -0.06797 0.02139 -0.08632 5 2 C 1S 0.00314 0.09686 -0.15338 -0.09894 -0.14561 6 1PX -0.07321 -0.08501 0.31862 0.08598 0.30480 7 1PY 0.00636 0.22823 -0.19631 -0.12940 -0.10728 8 1PZ -0.13774 0.05305 -0.17784 -0.04185 -0.16106 9 3 C 1S 0.01591 0.05431 0.18244 0.40822 0.24667 10 1PX 0.10693 -0.05340 0.35526 0.12421 0.16208 11 1PY 0.02620 0.50670 -0.10488 0.26267 -0.18792 12 1PZ 0.21062 0.02467 -0.16186 -0.08553 -0.09011 13 4 C 1S -0.02997 -0.04382 0.06884 -0.33523 -0.18354 14 1PX -0.08946 0.12810 0.39758 -0.10921 -0.25002 15 1PY 0.01476 0.45316 0.07942 0.36631 -0.04115 16 1PZ -0.22854 -0.06070 -0.17402 0.08053 0.13055 17 5 C 1S -0.00389 -0.08228 -0.15596 0.11204 0.15019 18 1PX 0.08619 0.08684 0.34914 -0.14979 -0.32754 19 1PY 0.00479 0.18457 0.07033 -0.06644 0.08194 20 1PZ 0.14723 -0.05359 -0.19721 0.07353 0.17269 21 6 C 1S -0.00135 -0.07020 -0.00625 0.18891 -0.11793 22 1PX -0.06652 0.01770 0.11100 -0.10076 -0.05107 23 1PY 0.00302 0.30784 -0.02993 -0.33913 0.39552 24 1PZ -0.13272 -0.00203 -0.05083 0.05398 0.02485 25 7 H 1S -0.02581 -0.09310 0.12127 -0.00633 0.09229 26 8 H 1S 0.00231 0.10265 -0.15961 -0.06240 -0.08148 27 9 H 1S 0.00621 0.19497 0.01919 -0.03553 0.11540 28 10 C 1S 0.01758 0.01855 0.06389 -0.09047 -0.06344 29 1PX -0.07139 0.05743 0.13903 -0.07094 -0.05478 30 1PY 0.02782 0.08195 0.01355 0.00632 -0.06407 31 1PZ -0.09182 0.03086 -0.09423 0.05015 -0.00910 32 11 C 1S -0.01489 -0.06764 0.09374 0.03520 0.03124 33 1PX 0.14780 -0.07610 0.14828 -0.03997 -0.05109 34 1PY 0.04823 0.14772 -0.06994 0.08001 -0.01483 35 1PZ 0.17340 -0.03812 -0.12600 -0.02612 0.05299 36 12 H 1S -0.00622 -0.19616 -0.01874 0.00940 -0.16380 37 13 H 1S -0.00259 -0.07221 -0.15967 0.07538 0.05600 38 14 H 1S -0.03226 -0.13266 -0.08200 -0.13963 0.01964 39 15 S 1S 0.00543 0.00123 -0.00209 0.00106 0.00017 40 1PX 0.39739 -0.01426 -0.00139 0.00145 0.00559 41 1PY 0.48272 -0.01497 -0.00287 -0.00509 0.00350 42 1PZ -0.11030 0.00660 -0.00578 0.00330 -0.00080 43 1D 0 0.04306 -0.00466 -0.00148 -0.00379 0.00091 44 1D+1 -0.09967 0.00464 -0.00087 -0.00118 -0.00295 45 1D-1 -0.06351 0.00267 -0.00028 -0.00005 -0.00139 46 1D+2 0.26063 -0.00890 -0.00405 -0.00428 0.00117 47 1D-2 -0.00536 0.00330 0.00197 0.00266 -0.00045 48 16 O 1S -0.13453 0.00222 0.00039 -0.00116 -0.00124 49 1PX 0.03332 0.00088 -0.00199 -0.00438 -0.00178 50 1PY 0.29317 -0.01040 -0.00561 -0.00234 0.00247 51 1PZ 0.12479 -0.00718 -0.00154 -0.00447 0.00087 52 17 O 1S 0.14548 -0.00536 0.00001 -0.00090 0.00137 53 1PX 0.26448 -0.00950 0.00075 -0.00341 0.00139 54 1PY -0.05840 0.00126 0.00132 0.00235 0.00036 55 1PZ -0.10848 0.00462 0.00139 -0.00063 -0.00251 56 18 H 1S 0.00237 0.08732 0.13866 -0.02136 -0.12130 57 19 H 1S 0.02195 0.13918 -0.02349 0.10624 -0.04137 41 42 43 44 45 V V V V V Eigenvalues -- 0.18116 0.18687 0.19129 0.20472 0.20644 1 1 C 1S 0.20172 -0.26337 -0.06562 -0.37276 0.20489 2 1PX -0.21460 0.14570 -0.30717 0.13685 0.06100 3 1PY -0.07047 -0.03035 0.09038 0.13207 -0.04411 4 1PZ 0.11016 -0.06931 0.15657 -0.07190 -0.03013 5 2 C 1S -0.19188 0.15569 -0.23158 0.22081 -0.05767 6 1PX -0.13948 0.17355 -0.09002 0.26875 -0.10496 7 1PY -0.24761 0.03856 -0.04289 0.17183 0.07895 8 1PZ 0.06879 -0.09905 0.04049 -0.12827 0.05101 9 3 C 1S 0.21727 -0.25735 -0.08772 0.12988 -0.12894 10 1PX -0.12598 0.30766 0.19660 -0.26425 0.05831 11 1PY -0.20825 -0.00691 0.06605 -0.07393 0.07500 12 1PZ 0.04956 -0.10224 -0.08236 0.10484 -0.00847 13 4 C 1S 0.34317 0.27971 -0.18161 -0.07771 -0.04728 14 1PX -0.04828 -0.29302 0.14236 0.02830 -0.19281 15 1PY 0.16747 0.14000 -0.12436 -0.08478 -0.02524 16 1PZ -0.00384 0.09028 -0.04603 0.01831 0.11308 17 5 C 1S -0.22597 -0.13753 -0.26976 -0.10577 0.21102 18 1PX 0.02906 -0.09568 -0.18374 -0.11645 0.02961 19 1PY 0.23256 0.03770 0.09362 -0.06240 -0.22835 20 1PZ -0.01183 0.06509 0.09025 0.05539 -0.01401 21 6 C 1S 0.15414 0.21540 0.04452 0.16547 -0.29711 22 1PX -0.14865 -0.10484 -0.32014 0.01960 0.04137 23 1PY 0.13675 -0.00897 0.10148 0.02222 -0.08029 24 1PZ 0.07552 0.04694 0.16654 -0.00816 -0.02188 25 7 H 1S 0.10969 0.09827 0.10099 -0.00156 0.25795 26 8 H 1S -0.01593 0.07274 0.36661 0.24127 -0.22527 27 9 H 1S -0.13236 -0.05672 0.12373 0.04671 0.09569 28 10 C 1S -0.16300 0.17896 0.06301 -0.12239 -0.04238 29 1PX -0.20190 0.31909 0.19749 -0.20213 0.19407 30 1PY -0.19282 0.08992 0.04537 -0.15905 -0.09854 31 1PZ 0.02669 -0.15243 -0.10056 0.06477 -0.15544 32 11 C 1S -0.25238 -0.26061 0.09881 -0.09880 -0.16877 33 1PX -0.09539 -0.22833 0.19532 0.25967 0.22649 34 1PY 0.26013 0.22482 -0.12815 0.04705 0.24207 35 1PZ -0.02090 0.10236 -0.10757 -0.21047 -0.23312 36 12 H 1S -0.05828 0.09836 0.15553 0.15480 0.03796 37 13 H 1S -0.00084 -0.07414 0.28845 -0.16310 0.21364 38 14 H 1S -0.05986 0.03493 -0.01467 -0.06021 -0.17295 39 15 S 1S 0.00262 -0.00029 -0.00269 0.00060 -0.00179 40 1PX 0.00777 -0.01143 -0.00229 0.00639 -0.00055 41 1PY 0.00410 0.00293 -0.00171 -0.00042 -0.00130 42 1PZ -0.00032 -0.00582 -0.00312 -0.00105 -0.00505 43 1D 0 0.00392 0.00245 -0.00101 0.00251 0.00221 44 1D+1 -0.00578 0.00629 0.00089 -0.00537 -0.00194 45 1D-1 0.00064 0.00300 0.00244 0.00254 0.00921 46 1D+2 0.00427 0.00408 -0.00136 0.00155 0.00352 47 1D-2 0.00589 0.00183 -0.00328 0.00085 0.00109 48 16 O 1S -0.00160 0.00059 0.00037 -0.00114 -0.00009 49 1PX 0.01177 0.01091 -0.00514 0.00156 0.00450 50 1PY 0.00063 -0.00416 -0.00064 0.00229 -0.00053 51 1PZ 0.00600 0.00410 -0.00219 0.00265 0.00257 52 17 O 1S 0.00077 -0.00172 0.00017 0.00099 -0.00020 53 1PX -0.00199 0.00060 0.00213 -0.00040 0.00023 54 1PY -0.00002 -0.00388 -0.00010 0.00088 -0.00087 55 1PZ -0.00357 0.00536 0.00074 -0.00263 -0.00037 56 18 H 1S 0.20051 0.00544 0.09886 0.37677 0.42890 57 19 H 1S -0.12999 0.01081 0.02735 -0.09750 -0.03793 46 47 48 49 50 V V V V V Eigenvalues -- 0.21027 0.21166 0.21413 0.22140 0.22305 1 1 C 1S 0.02454 0.05928 -0.19792 -0.17982 -0.07480 2 1PX 0.02495 0.00461 -0.20495 -0.14792 0.15026 3 1PY -0.09274 0.00039 0.09456 0.22359 -0.25602 4 1PZ -0.01265 -0.00071 0.10550 0.07531 -0.07683 5 2 C 1S 0.05319 -0.23897 -0.09113 -0.05195 -0.14355 6 1PX -0.04968 0.07211 0.02718 0.13377 0.10104 7 1PY -0.03743 0.21125 0.10091 -0.12534 0.38426 8 1PZ 0.02455 -0.03926 -0.01892 -0.06701 -0.04986 9 3 C 1S -0.00364 0.14426 0.03603 0.07177 -0.06891 10 1PX 0.02068 -0.03262 -0.01861 0.06980 -0.06094 11 1PY 0.09739 -0.04585 0.05393 -0.19870 -0.12737 12 1PZ -0.00070 0.01618 0.03929 -0.06022 0.02160 13 4 C 1S -0.11735 0.09162 0.01748 0.14785 0.11325 14 1PX 0.00755 -0.00778 -0.03052 -0.10328 0.04078 15 1PY 0.02789 0.22905 0.07148 0.04313 -0.11332 16 1PZ -0.00816 -0.02429 -0.00587 0.04853 -0.01982 17 5 C 1S 0.10964 -0.21233 0.23879 0.22568 0.02195 18 1PX -0.04030 0.07519 0.14954 0.20873 0.04064 19 1PY 0.20674 -0.36978 0.04773 -0.02156 0.33966 20 1PZ 0.02353 -0.03151 -0.07416 -0.10726 -0.02359 21 6 C 1S 0.10904 -0.13945 -0.05931 -0.30621 0.07290 22 1PX -0.01349 0.01283 0.15781 0.00135 -0.26845 23 1PY -0.01071 0.00470 -0.18800 -0.20183 -0.15202 24 1PZ 0.00573 -0.00901 -0.08226 -0.00117 0.13800 25 7 H 1S 0.08698 0.00360 0.40195 -0.28924 -0.14136 26 8 H 1S -0.08421 -0.05110 0.33584 0.33139 -0.19231 27 9 H 1S -0.08782 0.38420 0.16316 -0.04779 0.44252 28 10 C 1S -0.08356 -0.08322 -0.05436 0.00685 0.09465 29 1PX 0.07931 -0.08846 0.08824 -0.10999 -0.08571 30 1PY 0.02710 -0.01427 -0.37628 0.27877 -0.00437 31 1PZ -0.05249 0.03005 -0.17539 0.14197 0.06643 32 11 C 1S -0.37908 -0.21869 0.02788 -0.16707 0.03335 33 1PX 0.13469 -0.15453 -0.12172 -0.01439 0.00689 34 1PY -0.40814 -0.16166 -0.03208 0.08195 0.03749 35 1PZ -0.00971 0.13370 0.10468 -0.02194 -0.00917 36 12 H 1S -0.27109 0.44415 -0.23119 -0.17372 -0.29182 37 13 H 1S -0.06068 0.08478 -0.06409 0.25974 0.23450 38 14 H 1S 0.60338 0.32266 0.05580 0.04739 -0.04649 39 15 S 1S -0.00250 0.00045 0.00096 0.00036 0.00078 40 1PX -0.00103 0.00101 0.00531 -0.00335 -0.00121 41 1PY 0.00048 0.00187 0.00202 0.00028 0.00176 42 1PZ -0.00522 0.00022 0.00188 -0.00225 -0.00015 43 1D 0 0.00912 0.00402 -0.00141 0.00483 -0.00023 44 1D+1 0.00161 -0.00069 -0.01003 0.00790 0.00177 45 1D-1 0.00731 -0.00067 0.00070 -0.00098 -0.00402 46 1D+2 0.00919 0.00326 -0.00108 0.00389 -0.00036 47 1D-2 -0.00533 0.00067 -0.00141 0.00440 -0.00026 48 16 O 1S -0.00233 -0.00180 -0.00080 0.00019 0.00057 49 1PX 0.00191 0.00312 0.00074 0.00478 0.00162 50 1PY 0.00338 0.00118 0.00185 -0.00140 -0.00084 51 1PZ -0.00012 0.00033 -0.00013 0.00264 0.00196 52 17 O 1S 0.00051 0.00006 0.00037 -0.00036 0.00021 53 1PX 0.00252 -0.00059 -0.00113 0.00010 0.00081 54 1PY -0.00174 -0.00048 -0.00086 0.00024 -0.00060 55 1PZ -0.00056 -0.00110 -0.00470 0.00342 0.00147 56 18 H 1S 0.25933 -0.05659 -0.18325 0.14122 0.00550 57 19 H 1S 0.11180 0.02101 -0.32082 0.23952 -0.10204 51 52 53 54 55 V V V V V Eigenvalues -- 0.22448 0.23667 0.27624 0.28579 0.29131 1 1 C 1S -0.06722 0.06494 0.00023 0.00040 -0.00021 2 1PX 0.23555 -0.07997 -0.00003 -0.00029 0.00039 3 1PY 0.09821 0.00819 -0.00034 -0.00039 0.00002 4 1PZ -0.12026 0.04132 -0.00019 0.00001 -0.00022 5 2 C 1S 0.33820 -0.07974 0.00024 -0.00014 0.00095 6 1PX 0.06897 -0.05439 -0.00087 -0.00070 0.00037 7 1PY -0.12539 -0.07652 0.00072 0.00007 0.00057 8 1PZ -0.03326 0.02626 -0.00002 0.00116 0.00095 9 3 C 1S 0.05606 -0.00828 -0.00180 -0.00201 0.00069 10 1PX -0.09196 0.18509 0.00116 0.00280 -0.00583 11 1PY 0.13930 0.11191 0.00035 0.00306 0.00219 12 1PZ 0.05405 -0.10057 0.00286 -0.00192 -0.00557 13 4 C 1S 0.00751 -0.08076 -0.00301 -0.00224 -0.00018 14 1PX 0.11937 -0.06891 -0.00187 0.00130 0.00191 15 1PY 0.11533 0.06252 -0.00332 -0.00019 0.00073 16 1PZ -0.07111 0.04128 -0.00531 0.00228 0.00213 17 5 C 1S -0.11100 0.04968 0.00050 0.00037 -0.00045 18 1PX 0.10165 -0.04031 -0.00075 -0.00110 -0.00022 19 1PY -0.00042 -0.06757 0.00020 -0.00009 -0.00010 20 1PZ -0.05186 0.02139 0.00156 0.00040 -0.00036 21 6 C 1S -0.26655 0.00594 0.00051 0.00039 0.00010 22 1PX -0.31883 0.08923 -0.00004 -0.00003 -0.00019 23 1PY -0.04955 0.02653 0.00032 0.00025 0.00009 24 1PZ 0.16372 -0.04607 -0.00031 -0.00050 0.00008 25 7 H 1S 0.07260 -0.41529 0.00516 -0.01311 0.00482 26 8 H 1S -0.07262 0.01570 -0.00025 -0.00018 -0.00007 27 9 H 1S -0.31531 0.00446 0.00021 0.00033 -0.00047 28 10 C 1S 0.04910 0.55117 -0.00303 0.01615 -0.01734 29 1PX -0.03908 -0.11574 0.00313 -0.00872 0.02409 30 1PY -0.22507 -0.17211 -0.00273 0.00312 -0.01601 31 1PZ -0.02163 0.13969 -0.00334 -0.01620 0.02280 32 11 C 1S 0.00943 -0.10826 -0.00654 0.00546 0.00721 33 1PX -0.06120 0.05213 0.01792 -0.00587 -0.00867 34 1PY -0.09151 -0.03641 -0.00384 -0.00367 0.00159 35 1PZ 0.06329 -0.04118 0.01460 -0.00547 -0.01230 36 12 H 1S 0.05058 0.02091 -0.00031 0.00011 0.00042 37 13 H 1S 0.48173 -0.08344 -0.00037 -0.00035 0.00004 38 14 H 1S 0.08367 0.07820 0.00101 -0.00081 -0.00155 39 15 S 1S 0.00185 0.00319 0.11410 0.00512 -0.07527 40 1PX 0.00211 -0.00830 -0.01185 0.01447 0.04223 41 1PY 0.00122 0.00700 0.01042 -0.00697 -0.05825 42 1PZ 0.00151 -0.00593 -0.00372 0.03853 -0.01981 43 1D 0 -0.00202 -0.00311 -0.25944 0.67910 0.63682 44 1D+1 -0.00479 0.01013 0.22833 -0.35421 0.48422 45 1D-1 -0.00274 -0.01410 -0.31303 0.40611 -0.54177 46 1D+2 -0.00178 0.00120 0.02774 -0.11381 0.06420 47 1D-2 -0.00079 -0.00525 0.80947 0.47047 -0.06388 48 16 O 1S -0.00082 -0.00106 -0.06158 -0.00471 0.05154 49 1PX 0.00039 0.00507 -0.02019 -0.02778 -0.06513 50 1PY 0.00089 -0.00340 0.21619 0.02946 -0.13481 51 1PZ 0.00034 0.00683 0.06024 -0.04743 0.02415 52 17 O 1S 0.00016 0.00072 -0.06316 -0.00366 0.04672 53 1PX -0.00062 0.00535 -0.19178 -0.04602 0.09886 54 1PY -0.00064 -0.00455 0.04893 0.02870 0.06525 55 1PZ -0.00119 0.00844 0.12173 -0.06735 -0.05598 56 18 H 1S -0.09109 0.14300 -0.00124 -0.00339 -0.00059 57 19 H 1S -0.23410 -0.53552 0.00035 -0.00551 0.00051 56 57 V V Eigenvalues -- 0.29728 0.32810 1 1 C 1S -0.00025 0.00002 2 1PX 0.00013 -0.00001 3 1PY 0.00028 0.00003 4 1PZ -0.00003 -0.00006 5 2 C 1S -0.00035 0.00008 6 1PX 0.00062 -0.00009 7 1PY -0.00030 -0.00007 8 1PZ -0.00129 -0.00003 9 3 C 1S 0.00307 0.00052 10 1PX -0.00071 0.00026 11 1PY -0.00173 0.00061 12 1PZ 0.00341 -0.00027 13 4 C 1S 0.00042 0.00055 14 1PX 0.00321 0.00034 15 1PY 0.00080 0.00012 16 1PZ 0.00173 0.00134 17 5 C 1S -0.00083 -0.00009 18 1PX 0.00045 -0.00038 19 1PY 0.00022 -0.00011 20 1PZ -0.00029 0.00004 21 6 C 1S -0.00005 0.00006 22 1PX -0.00018 -0.00012 23 1PY 0.00007 0.00012 24 1PZ 0.00033 -0.00008 25 7 H 1S 0.00048 -0.00130 26 8 H 1S 0.00013 0.00000 27 9 H 1S 0.00012 -0.00004 28 10 C 1S -0.00257 0.00128 29 1PX -0.00257 -0.00018 30 1PY -0.01293 0.00146 31 1PZ 0.00618 -0.00039 32 11 C 1S 0.01294 0.01176 33 1PX -0.01950 -0.01582 34 1PY -0.00543 -0.00382 35 1PZ -0.01813 -0.02186 36 12 H 1S 0.00046 0.00035 37 13 H 1S 0.00018 0.00000 38 14 H 1S -0.00250 0.00062 39 15 S 1S -0.02369 0.01408 40 1PX 0.01532 -0.15802 41 1PY -0.00394 -0.14635 42 1PZ -0.00903 0.03132 43 1D 0 -0.00706 0.04569 44 1D+1 0.63141 -0.36304 45 1D-1 0.61470 -0.17719 46 1D+2 0.41804 0.81820 47 1D-2 0.06691 0.01146 48 16 O 1S 0.01152 0.08145 49 1PX -0.06408 -0.13249 50 1PY -0.00724 -0.15250 51 1PZ -0.12529 0.01377 52 17 O 1S 0.01740 -0.10403 53 1PX 0.09645 -0.18551 54 1PY -0.02059 -0.14707 55 1PZ 0.10980 0.04672 56 18 H 1S -0.00241 0.00048 57 19 H 1S -0.00582 -0.00041 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10802 2 1PX 0.05112 1.00057 3 1PY -0.03815 -0.03908 1.00001 4 1PZ -0.02700 -0.03653 0.01982 0.94768 5 2 C 1S 0.31371 -0.43103 -0.15547 0.21771 1.11336 6 1PX 0.41948 -0.24738 -0.20609 0.57293 -0.02289 7 1PY 0.17883 -0.20849 0.03837 0.10273 -0.06248 8 1PZ -0.21160 0.57143 0.10100 0.59371 0.00665 9 3 C 1S -0.00146 0.01420 -0.00418 -0.00974 0.27344 10 1PX -0.00021 0.01935 0.00613 0.01912 0.31669 11 1PY 0.00140 -0.02098 0.00755 0.00474 -0.29387 12 1PZ 0.00285 0.01117 -0.00281 0.04047 -0.18196 13 4 C 1S -0.02491 0.00209 -0.01648 -0.01147 -0.01164 14 1PX -0.01487 -0.03183 -0.02120 -0.05001 0.00018 15 1PY 0.00829 -0.00783 -0.00885 0.01074 0.01692 16 1PZ 0.00878 -0.05423 0.01302 -0.11193 -0.00342 17 5 C 1S 0.00211 0.00695 -0.00419 -0.00042 -0.02118 18 1PX 0.00102 0.01052 -0.01583 0.00653 0.00453 19 1PY 0.01122 0.00949 0.01760 -0.00659 0.01359 20 1PZ -0.00027 0.01087 0.00821 0.02870 -0.00105 21 6 C 1S 0.26788 0.07632 0.47006 -0.03766 0.00138 22 1PX -0.09392 0.12259 -0.13205 0.12860 0.00880 23 1PY -0.46756 -0.13178 -0.64117 0.06354 0.00461 24 1PZ 0.04746 0.12731 0.06608 0.30718 -0.00271 25 7 H 1S -0.00616 0.00211 0.00171 -0.01755 0.05002 26 8 H 1S 0.57046 0.55108 -0.50671 -0.28089 -0.02006 27 9 H 1S -0.01517 0.01223 -0.00168 -0.00478 0.56834 28 10 C 1S 0.02305 -0.01863 -0.00931 0.03441 -0.02087 29 1PX 0.02774 -0.07549 -0.01397 -0.06657 -0.02598 30 1PY 0.00358 0.01042 -0.00139 0.03892 0.01910 31 1PZ -0.00755 -0.06887 0.00340 -0.15791 0.00955 32 11 C 1S 0.00403 0.00245 0.00037 0.00860 0.02062 33 1PX 0.00503 -0.01442 0.00183 -0.02745 0.02522 34 1PY -0.00620 -0.00592 -0.00323 -0.01569 -0.02128 35 1PZ -0.00163 -0.01680 -0.00094 -0.03562 0.00086 36 12 H 1S 0.04817 0.00970 0.07246 -0.00619 0.00794 37 13 H 1S -0.01793 -0.00023 -0.01966 0.00075 0.03954 38 14 H 1S -0.00144 -0.00080 0.00106 -0.00515 -0.00816 39 15 S 1S 0.00019 -0.01562 -0.00022 -0.03077 0.00225 40 1PX -0.00013 0.00175 -0.00026 0.00348 0.00405 41 1PY 0.00020 0.00357 0.00016 0.00842 -0.00307 42 1PZ -0.00121 0.02020 0.00023 0.03503 0.00723 43 1D 0 -0.00007 -0.00563 0.00004 -0.01150 0.00090 44 1D+1 -0.00014 0.00223 0.00011 0.00385 0.00129 45 1D-1 0.00010 -0.00592 -0.00009 -0.01153 0.00015 46 1D+2 0.00005 -0.00150 -0.00012 -0.00237 0.00030 47 1D-2 -0.00009 0.00274 -0.00011 0.00568 -0.00081 48 16 O 1S -0.00010 -0.00305 -0.00013 -0.00642 0.00135 49 1PX -0.00036 -0.01838 -0.00045 -0.03645 0.00192 50 1PY 0.00023 -0.00318 0.00006 -0.00604 0.00044 51 1PZ 0.00054 -0.02706 -0.00046 -0.05139 -0.00004 52 17 O 1S 0.00014 0.00099 -0.00007 0.00270 -0.00040 53 1PX 0.00067 0.00019 -0.00025 0.00311 -0.00355 54 1PY -0.00008 0.00198 -0.00009 0.00381 0.00107 55 1PZ 0.00073 -0.01715 -0.00026 -0.03147 -0.00391 56 18 H 1S -0.00226 0.00503 -0.00284 0.00991 0.00345 57 19 H 1S 0.00471 -0.00694 -0.00003 0.00035 -0.01891 6 7 8 9 10 6 1PX 1.01287 7 1PY 0.01661 1.07829 8 1PZ 0.03383 -0.00948 1.05481 9 3 C 1S -0.32115 0.31668 0.17844 1.08761 10 1PX -0.20752 0.32560 0.28059 0.01524 0.90590 11 1PY 0.31974 -0.21117 -0.17213 0.00320 0.00206 12 1PZ 0.30027 -0.18841 0.18992 0.01191 -0.04086 13 4 C 1S 0.01392 -0.02366 -0.00897 0.28356 0.09855 14 1PX 0.00828 0.01417 0.00937 -0.07593 0.12958 15 1PY -0.02324 0.03082 0.01601 -0.46816 -0.14029 16 1PZ 0.01340 -0.01325 0.02087 0.06117 0.14150 17 5 C 1S -0.00121 -0.01523 0.00073 -0.00872 -0.00523 18 1PX -0.07577 0.00770 -0.11069 0.01564 0.00417 19 1PY 0.00249 0.00692 -0.00257 0.01359 -0.00746 20 1PZ -0.10739 -0.00235 -0.23117 -0.00806 -0.01005 21 6 C 1S -0.00491 -0.01289 0.00318 -0.02468 -0.01567 22 1PX 0.00410 -0.00493 -0.02008 0.00926 -0.02315 23 1PY 0.02292 0.01988 -0.01130 0.01280 0.01574 24 1PZ -0.02112 0.00463 -0.02333 -0.01293 -0.05697 25 7 H 1S -0.05611 0.03918 0.01051 -0.00623 0.02268 26 8 H 1S -0.01639 -0.01025 0.00844 0.05050 0.04916 27 9 H 1S -0.15063 -0.77962 0.07425 -0.01413 -0.01808 28 10 C 1S 0.01744 0.00230 -0.00622 0.31492 -0.45289 29 1PX 0.01269 -0.02477 -0.03033 0.45698 -0.31401 30 1PY 0.00400 -0.00214 0.00575 0.17434 -0.27236 31 1PZ -0.02593 0.01264 -0.02885 -0.15453 0.43796 32 11 C 1S -0.02386 0.02337 0.00657 -0.01029 -0.00737 33 1PX -0.01022 0.02908 0.04820 -0.00683 0.02402 34 1PY 0.02852 -0.01976 0.00221 0.02019 0.02951 35 1PZ 0.02214 0.00306 0.04795 -0.01148 0.02891 36 12 H 1S -0.00008 0.00276 -0.00027 0.04046 0.01101 37 13 H 1S 0.04638 0.01949 -0.02262 0.00670 0.00545 38 14 H 1S 0.00912 -0.01130 -0.00470 0.05075 0.01494 39 15 S 1S 0.00204 0.00319 0.01238 -0.00567 0.03666 40 1PX 0.00875 0.00331 0.02753 0.01245 -0.03002 41 1PY -0.01006 -0.00391 -0.03029 0.00177 -0.00433 42 1PZ 0.01250 0.00486 0.04297 0.00534 -0.04912 43 1D 0 -0.00098 0.00085 0.00049 -0.00451 0.01775 44 1D+1 0.00225 0.00096 0.00747 -0.00040 -0.00877 45 1D-1 0.00034 0.00062 0.00167 -0.00154 0.01489 46 1D+2 0.00179 0.00010 0.00376 0.00331 -0.00592 47 1D-2 -0.00230 -0.00102 -0.00736 0.00163 -0.00542 48 16 O 1S 0.00301 0.00191 0.01016 -0.00263 0.00614 49 1PX 0.00090 0.00313 0.00836 -0.01225 0.04598 50 1PY 0.00227 -0.00002 0.00548 0.00518 0.00438 51 1PZ -0.00059 0.00201 0.00026 -0.00848 0.06029 52 17 O 1S 0.00004 -0.00058 -0.00153 0.00455 -0.00891 53 1PX -0.00545 -0.00360 -0.02128 0.00950 -0.00636 54 1PY 0.00526 0.00107 0.01312 0.00296 -0.01453 55 1PZ -0.00547 -0.00245 -0.01980 -0.00489 0.04642 56 18 H 1S -0.00320 0.00425 0.00129 -0.01475 -0.01407 57 19 H 1S 0.01393 -0.01558 -0.00661 -0.00510 0.01249 11 12 13 14 15 11 1PY 0.92846 12 1PZ 0.00528 0.87367 13 4 C 1S 0.46773 -0.01621 1.08672 14 1PX -0.12441 0.12892 0.01458 0.99678 15 1PY -0.61934 0.03733 -0.01107 0.00909 0.98001 16 1PZ 0.08482 0.34992 0.01380 0.05224 0.00932 17 5 C 1S -0.00925 -0.00383 0.27627 0.39070 0.13047 18 1PX 0.02169 0.00230 -0.40440 -0.39131 -0.17684 19 1PY 0.01652 0.00924 -0.15254 -0.18839 0.02841 20 1PZ -0.00883 -0.01129 0.22525 0.37913 0.09532 21 6 C 1S -0.00121 0.00945 -0.00233 -0.00282 -0.00128 22 1PX 0.00338 -0.05976 0.01663 0.00625 0.01458 23 1PY -0.02096 -0.00888 -0.00492 -0.01055 0.00458 24 1PZ -0.00730 -0.10527 -0.01058 -0.02793 -0.01219 25 7 H 1S 0.01191 0.04044 -0.01470 -0.00838 0.01752 26 8 H 1S -0.04475 -0.02942 0.00586 0.00550 -0.00067 27 9 H 1S 0.00295 0.01293 0.04011 -0.01072 -0.05797 28 10 C 1S -0.16054 0.12344 -0.01346 0.00522 0.01811 29 1PX -0.25211 0.51912 -0.01593 -0.00360 0.03080 30 1PY 0.04871 -0.02402 -0.02594 -0.00325 0.03219 31 1PZ 0.03005 0.53946 -0.00065 -0.02009 -0.00651 32 11 C 1S -0.01066 -0.01519 0.31315 -0.35694 0.32887 33 1PX -0.02312 0.04251 0.35865 -0.06348 0.38028 34 1PY 0.01567 0.01853 -0.34330 0.40473 -0.20925 35 1PZ -0.01666 0.04973 -0.11433 0.36938 -0.07707 36 12 H 1S 0.05829 0.00015 -0.01687 -0.02699 -0.00099 37 13 H 1S 0.00000 -0.00458 0.05009 0.06052 0.01962 38 14 H 1S 0.06772 0.00631 -0.01217 0.01873 -0.00835 39 15 S 1S -0.00633 0.07211 -0.00038 0.00504 0.00351 40 1PX 0.00605 -0.03303 -0.00362 0.03748 -0.00271 41 1PY 0.00444 -0.00502 0.00574 -0.07177 -0.00741 42 1PZ 0.01088 -0.09321 -0.00240 0.05070 0.00912 43 1D 0 -0.00235 0.02792 0.00046 0.00131 0.00256 44 1D+1 0.00200 -0.01459 -0.00025 0.00956 0.00275 45 1D-1 -0.00332 0.02777 -0.00031 0.01214 0.00212 46 1D+2 0.00007 -0.00076 -0.00329 0.01495 -0.00161 47 1D-2 0.00176 -0.00951 -0.00334 -0.00780 -0.00531 48 16 O 1S -0.00240 0.00867 -0.00112 0.03398 0.00774 49 1PX -0.00625 0.08001 -0.00944 0.01211 -0.00038 50 1PY -0.00158 0.01424 0.00845 0.00592 0.00797 51 1PZ -0.01391 0.11716 -0.00077 0.02709 0.00583 52 17 O 1S 0.00113 -0.00879 0.00011 -0.00250 -0.00229 53 1PX -0.00136 0.00507 0.00153 -0.02645 -0.00603 54 1PY 0.00054 -0.02351 -0.00244 0.03420 -0.00048 55 1PZ -0.01025 0.08670 0.00022 -0.02708 -0.00193 56 18 H 1S -0.01702 -0.02127 -0.01406 0.01381 -0.02361 57 19 H 1S -0.01641 0.00493 0.05047 -0.01396 -0.06791 16 17 18 19 20 16 1PZ 1.09171 17 5 C 1S -0.22171 1.10936 18 1PX 0.40370 0.00706 0.96051 19 1PY 0.10621 0.06829 0.01033 1.05461 20 1PZ 0.13640 -0.00660 -0.00547 -0.00403 0.94213 21 6 C 1S 0.00473 0.31338 0.32573 -0.34477 -0.16703 22 1PX -0.03386 -0.34205 -0.04202 0.32787 0.47542 23 1PY 0.00791 0.32942 0.32591 -0.21119 -0.16818 24 1PZ -0.03526 0.17820 0.47784 -0.16602 0.63839 25 7 H 1S -0.02824 0.00431 -0.00362 -0.00303 0.00698 26 8 H 1S -0.00373 0.03969 0.03522 -0.03787 -0.01832 27 9 H 1S 0.00935 0.00874 -0.00230 -0.00374 0.00042 28 10 C 1S -0.00472 0.01984 -0.03010 -0.01218 0.00757 29 1PX -0.02707 0.03146 -0.02739 -0.01683 0.05079 30 1PY 0.00551 0.01116 -0.01983 -0.00430 -0.00511 31 1PZ -0.04913 -0.00081 0.02608 0.00030 0.04890 32 11 C 1S 0.09917 -0.01901 0.00673 -0.01115 -0.01282 33 1PX 0.46633 -0.02020 0.02505 0.00915 0.01998 34 1PY -0.01778 -0.00750 -0.00337 -0.00568 0.01987 35 1PZ 0.54190 0.01325 0.00909 -0.00521 0.04309 36 12 H 1S 0.01419 0.56934 0.12591 0.78661 -0.06761 37 13 H 1S -0.03557 -0.01781 -0.00460 0.01418 0.00163 38 14 H 1S -0.01347 -0.01814 0.01910 0.00869 -0.00386 39 15 S 1S 0.01378 0.00230 0.00658 -0.00112 0.02089 40 1PX 0.06543 0.00211 -0.00219 -0.00136 0.00409 41 1PY -0.12149 -0.00014 -0.00311 0.00030 -0.00833 42 1PZ 0.09689 -0.00217 -0.00672 0.00006 -0.01881 43 1D 0 0.00376 0.00055 0.00324 -0.00008 0.00791 44 1D+1 0.01982 -0.00032 0.00054 0.00013 -0.00003 45 1D-1 0.02098 0.00063 0.00269 -0.00028 0.00783 46 1D+2 0.02232 0.00119 0.00113 -0.00049 0.00624 47 1D-2 -0.02093 0.00037 -0.00273 -0.00025 -0.00396 48 16 O 1S 0.06623 0.00112 0.00253 -0.00070 0.01018 49 1PX 0.02376 0.00620 0.00956 -0.00308 0.03999 50 1PY 0.02130 -0.00036 0.00287 0.00040 0.00486 51 1PZ 0.05314 0.00564 0.01373 -0.00174 0.04505 52 17 O 1S -0.00512 0.00035 -0.00117 -0.00015 -0.00114 53 1PX -0.04948 0.00043 -0.00359 -0.00001 -0.00616 54 1PY 0.05736 0.00037 0.00060 -0.00030 0.00327 55 1PZ -0.05148 0.00132 0.00541 -0.00021 0.01419 56 18 H 1S -0.00551 0.05107 -0.06456 -0.01403 0.01914 57 19 H 1S 0.00923 -0.00588 0.00897 0.00464 -0.00359 21 22 23 24 25 21 6 C 1S 1.10525 22 1PX 0.06082 1.06643 23 1PY 0.01506 0.01944 0.98873 24 1PZ -0.03228 -0.00005 -0.01100 1.06373 25 7 H 1S -0.00206 0.00712 0.00246 0.01116 0.82390 26 8 H 1S -0.01995 0.00543 0.02592 -0.00251 0.01041 27 9 H 1S 0.04761 -0.01588 -0.07129 0.00670 0.00385 28 10 C 1S 0.00420 -0.00143 0.00032 0.00110 0.55153 29 1PX 0.00666 0.00518 -0.00269 0.01294 -0.46481 30 1PY 0.00406 -0.00347 -0.00133 -0.00174 0.44753 31 1PZ -0.00318 0.01532 0.00052 0.02424 0.47683 32 11 C 1S 0.02360 -0.01599 0.02178 0.02732 0.00281 33 1PX 0.02327 -0.07065 0.02348 -0.08804 -0.01464 34 1PY -0.01477 -0.00375 -0.01500 -0.04754 -0.01663 35 1PZ -0.00768 -0.06882 -0.00594 -0.15054 -0.01172 36 12 H 1S -0.01848 0.01508 -0.01086 -0.00791 -0.00292 37 13 H 1S 0.57199 0.67959 0.22576 -0.34887 0.00080 38 14 H 1S 0.00399 -0.00416 0.00142 0.00301 -0.00014 39 15 S 1S -0.00019 -0.00367 0.00036 -0.00764 0.00122 40 1PX -0.00015 -0.01657 0.00012 -0.03295 0.00830 41 1PY 0.00003 0.02408 -0.00066 0.04726 0.00362 42 1PZ 0.00060 -0.02367 0.00110 -0.04399 0.06375 43 1D 0 -0.00007 0.00011 0.00010 0.00006 0.00733 44 1D+1 0.00014 -0.00441 0.00024 -0.00807 0.01086 45 1D-1 -0.00003 -0.00370 0.00008 -0.00758 -0.00934 46 1D+2 -0.00013 -0.00430 -0.00018 -0.00902 0.00021 47 1D-2 -0.00025 0.00431 -0.00040 0.00769 0.00016 48 16 O 1S 0.00020 -0.01174 0.00044 -0.02282 -0.00367 49 1PX -0.00078 -0.00647 -0.00034 -0.01473 -0.01249 50 1PY 0.00047 -0.00377 0.00045 -0.00644 0.00535 51 1PZ -0.00048 -0.00754 -0.00014 -0.01714 -0.03539 52 17 O 1S -0.00001 0.00065 -0.00017 0.00110 0.00002 53 1PX 0.00006 0.01168 -0.00066 0.02241 -0.00917 54 1PY -0.00011 -0.01250 0.00005 -0.02484 -0.00160 55 1PZ -0.00022 0.01313 -0.00047 0.02460 -0.02416 56 18 H 1S -0.00792 0.00975 -0.00723 -0.00555 0.04276 57 19 H 1S -0.00132 0.00088 -0.00153 -0.00107 0.01826 26 27 28 29 30 26 8 H 1S 0.85939 27 9 H 1S -0.01476 0.84007 28 10 C 1S -0.00761 -0.01004 1.12765 29 1PX -0.01219 -0.01191 -0.06554 1.08516 30 1PY -0.00136 -0.00607 -0.01422 -0.04202 1.17123 31 1PZ 0.00396 -0.00378 -0.00905 0.04061 0.00734 32 11 C 1S 0.00550 -0.00652 -0.02377 0.01654 -0.02170 33 1PX 0.00681 -0.00811 0.02903 -0.09762 0.04484 34 1PY -0.00386 0.00652 0.01842 -0.03298 0.01699 35 1PZ 0.00042 -0.00220 0.02056 -0.10838 0.04767 36 12 H 1S -0.01434 0.01112 -0.00782 -0.01116 -0.00613 37 13 H 1S -0.01132 -0.01186 0.00515 0.00773 0.00130 38 14 H 1S -0.00081 0.00924 0.00867 -0.00613 0.00571 39 15 S 1S 0.00056 -0.00059 0.00767 -0.03990 0.02463 40 1PX 0.00079 0.00110 0.05832 -0.09484 0.06377 41 1PY -0.00102 0.00022 -0.04587 0.09857 -0.02898 42 1PZ 0.00186 0.00151 0.08713 -0.16719 0.09820 43 1D 0 0.00019 -0.00027 -0.00160 -0.00452 0.00689 44 1D+1 0.00030 0.00022 0.01887 -0.03184 0.02200 45 1D-1 0.00009 -0.00053 -0.00954 0.01083 -0.00393 46 1D+2 -0.00003 -0.00001 0.00739 -0.01100 0.01582 47 1D-2 -0.00024 0.00020 -0.01106 0.02528 -0.01148 48 16 O 1S 0.00045 -0.00055 0.00588 -0.02056 0.00346 49 1PX 0.00058 -0.00120 -0.01619 0.00982 -0.00102 50 1PY 0.00006 -0.00004 0.01552 -0.03100 0.02525 51 1PZ -0.00008 -0.00233 -0.03164 0.03064 -0.02071 52 17 O 1S -0.00019 0.00016 -0.00041 0.00367 0.00163 53 1PX -0.00114 -0.00019 -0.02861 0.05171 -0.02476 54 1PY 0.00028 0.00007 0.02095 -0.03203 0.00948 55 1PZ -0.00101 -0.00141 -0.04860 0.06904 -0.04667 56 18 H 1S 0.00040 -0.00239 0.00318 0.00196 0.01383 57 19 H 1S -0.00413 0.01829 0.55063 -0.15500 -0.79439 31 32 33 34 35 31 1PZ 1.15991 32 11 C 1S 0.01461 1.13756 33 1PX -0.13771 -0.02302 0.95631 34 1PY -0.06105 0.04745 0.01895 1.06869 35 1PZ -0.22656 0.04091 -0.13541 -0.06732 0.91387 36 12 H 1S 0.00084 -0.01202 -0.00862 0.01011 -0.00306 37 13 H 1S 0.00014 -0.00664 -0.00744 0.00545 0.00360 38 14 H 1S 0.00037 0.55454 0.09849 0.77817 -0.21179 39 15 S 1S -0.06445 0.01288 -0.06028 -0.02232 -0.08611 40 1PX -0.17659 -0.00327 0.00483 0.00348 0.00952 41 1PY 0.15859 0.03220 -0.01667 -0.00161 -0.00872 42 1PZ -0.20471 -0.02225 0.06234 0.02591 0.05451 43 1D 0 0.01118 0.00185 -0.02384 -0.01198 -0.03261 44 1D+1 -0.03867 -0.00368 0.00235 0.00035 -0.00399 45 1D-1 0.00637 -0.00286 -0.01574 -0.00722 -0.02961 46 1D+2 -0.02856 -0.00194 -0.01233 -0.00529 -0.01321 47 1D-2 0.04059 0.00241 0.01357 0.00855 0.02501 48 16 O 1S -0.03717 -0.00831 -0.03741 -0.01785 -0.05564 49 1PX 0.01581 0.04713 -0.13105 -0.05920 -0.17931 50 1PY -0.04434 0.02276 -0.06993 -0.00973 -0.08373 51 1PZ 0.00252 0.03533 -0.17395 -0.06951 -0.22101 52 17 O 1S -0.00604 0.00173 0.00323 0.00149 0.00837 53 1PX 0.05628 0.00519 0.00727 0.00220 0.02039 54 1PY -0.06892 -0.01091 0.00769 0.00138 0.00761 55 1PZ 0.08141 0.00789 -0.03757 -0.01676 -0.04572 56 18 H 1S 0.00347 0.55932 -0.59587 -0.18246 0.51320 57 19 H 1S -0.02073 0.00983 -0.01005 -0.00589 -0.00473 36 37 38 39 40 36 12 H 1S 0.85791 37 13 H 1S -0.01429 0.84606 38 14 H 1S 0.01989 -0.00369 0.85293 39 15 S 1S -0.00055 0.00056 0.00606 1.88345 40 1PX -0.00016 0.00064 0.00479 0.14616 0.80209 41 1PY 0.00110 -0.00023 0.01777 -0.15678 -0.06028 42 1PZ -0.00104 -0.00071 0.00802 -0.16202 -0.03504 43 1D 0 -0.00024 0.00009 -0.00414 0.09659 0.07436 44 1D+1 -0.00022 -0.00015 0.00041 0.02286 0.06095 45 1D-1 -0.00034 0.00020 -0.00084 0.02685 0.01937 46 1D+2 -0.00001 0.00034 -0.00307 -0.00472 -0.07098 47 1D-2 0.00044 0.00017 0.00521 -0.15596 -0.05631 48 16 O 1S -0.00059 0.00025 0.00019 0.04973 0.11102 49 1PX 0.00026 0.00149 0.00834 -0.13756 0.38772 50 1PY -0.00043 -0.00018 0.00661 -0.13959 -0.30474 51 1PZ -0.00094 0.00125 0.00474 0.02362 0.00961 52 17 O 1S 0.00018 0.00011 0.00104 0.06707 -0.32737 53 1PX 0.00058 0.00012 0.00016 0.14772 -0.45330 54 1PY -0.00006 0.00022 -0.00526 0.13304 -0.39684 55 1PZ 0.00010 0.00037 -0.00348 -0.00240 0.36464 56 18 H 1S 0.00436 0.01075 -0.00930 0.00403 -0.00554 57 19 H 1S 0.00905 -0.00013 0.00392 0.00106 0.00263 41 42 43 44 45 41 1PY 0.82694 42 1PZ 0.03034 0.82227 43 1D 0 -0.07923 -0.02369 0.07427 44 1D+1 -0.01314 -0.05456 0.00285 0.05199 45 1D-1 0.02016 0.01538 0.00713 0.03910 0.04601 46 1D+2 -0.06584 0.01254 0.00013 -0.01365 -0.00029 47 1D-2 0.05774 0.07677 -0.11305 -0.02483 -0.02778 48 16 O 1S 0.32194 0.04790 -0.06723 -0.00265 -0.00537 49 1PX -0.41794 -0.01641 -0.00815 -0.03997 -0.02520 50 1PY -0.55491 -0.18309 0.20344 -0.00432 -0.01178 51 1PZ -0.08598 0.56778 0.02996 0.15305 0.23379 52 17 O 1S -0.10818 0.11730 -0.05415 -0.04351 -0.02261 53 1PX -0.26771 0.42419 -0.13109 -0.16488 -0.12851 54 1PY 0.42135 0.15422 0.03679 -0.07414 0.01863 55 1PZ 0.08340 0.47398 0.19153 -0.16563 -0.09729 56 18 H 1S 0.03192 -0.02056 0.00001 -0.00603 -0.00770 57 19 H 1S -0.01568 0.00255 -0.00521 -0.00142 -0.00307 46 47 48 49 50 46 1D+2 0.09562 47 1D-2 -0.00399 0.20624 48 16 O 1S -0.05004 0.09255 1.88456 49 1PX 0.27246 0.12796 0.07979 1.61555 50 1PY 0.05976 -0.35181 0.21499 -0.14050 1.50678 51 1PZ -0.00126 -0.06942 -0.01239 -0.06608 0.01321 52 17 O 1S 0.04674 0.08720 0.04293 0.06600 -0.07405 53 1PX 0.02924 0.30688 0.06502 0.05740 -0.05940 54 1PY 0.27977 -0.16047 -0.07410 0.26767 0.09774 55 1PZ -0.09010 -0.18339 -0.05860 -0.07097 0.13458 56 18 H 1S -0.00354 0.00478 -0.00543 -0.00144 0.00869 57 19 H 1S -0.00614 0.00026 0.00415 -0.00598 -0.01262 51 52 53 54 55 51 1PZ 1.62209 52 17 O 1S -0.04748 1.87450 53 1PX -0.16465 -0.23045 1.49510 54 1PY -0.04434 -0.10173 -0.12645 1.61937 55 1PZ -0.21601 0.07220 0.01529 0.02717 1.63578 56 18 H 1S 0.00829 0.00289 0.01239 -0.00915 0.01159 57 19 H 1S 0.00006 0.00014 -0.00124 0.00513 0.00168 56 57 56 18 H 1S 0.85478 57 19 H 1S 0.00033 0.82476 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10802 2 1PX 0.00000 1.00057 3 1PY 0.00000 0.00000 1.00001 4 1PZ 0.00000 0.00000 0.00000 0.94768 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11336 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1.01287 7 1PY 0.00000 1.07829 8 1PZ 0.00000 0.00000 1.05481 9 3 C 1S 0.00000 0.00000 0.00000 1.08761 10 1PX 0.00000 0.00000 0.00000 0.00000 0.90590 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 0.92846 12 1PZ 0.00000 0.87367 13 4 C 1S 0.00000 0.00000 1.08672 14 1PX 0.00000 0.00000 0.00000 0.99678 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1.09171 17 5 C 1S 0.00000 1.10936 18 1PX 0.00000 0.00000 0.96051 19 1PY 0.00000 0.00000 0.00000 1.05461 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.94213 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1.10525 22 1PX 0.00000 1.06643 23 1PY 0.00000 0.00000 0.98873 24 1PZ 0.00000 0.00000 0.00000 1.06373 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.82390 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 0.85939 27 9 H 1S 0.00000 0.84007 28 10 C 1S 0.00000 0.00000 1.12765 29 1PX 0.00000 0.00000 0.00000 1.08516 30 1PY 0.00000 0.00000 0.00000 0.00000 1.17123 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1PZ 1.15991 32 11 C 1S 0.00000 1.13756 33 1PX 0.00000 0.00000 0.95631 34 1PY 0.00000 0.00000 0.00000 1.06869 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.91387 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 12 H 1S 0.85791 37 13 H 1S 0.00000 0.84606 38 14 H 1S 0.00000 0.00000 0.85293 39 15 S 1S 0.00000 0.00000 0.00000 1.88345 40 1PX 0.00000 0.00000 0.00000 0.00000 0.80209 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1PY 0.82694 42 1PZ 0.00000 0.82227 43 1D 0 0.00000 0.00000 0.07427 44 1D+1 0.00000 0.00000 0.00000 0.05199 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.04601 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1D+2 0.09562 47 1D-2 0.00000 0.20624 48 16 O 1S 0.00000 0.00000 1.88456 49 1PX 0.00000 0.00000 0.00000 1.61555 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50678 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1PZ 1.62209 52 17 O 1S 0.00000 1.87450 53 1PX 0.00000 0.00000 1.49510 54 1PY 0.00000 0.00000 0.00000 1.61937 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63578 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 0.85478 57 19 H 1S 0.00000 0.82476 Gross orbital populations: 1 1 1 C 1S 1.10802 2 1PX 1.00057 3 1PY 1.00001 4 1PZ 0.94768 5 2 C 1S 1.11336 6 1PX 1.01287 7 1PY 1.07829 8 1PZ 1.05481 9 3 C 1S 1.08761 10 1PX 0.90590 11 1PY 0.92846 12 1PZ 0.87367 13 4 C 1S 1.08672 14 1PX 0.99678 15 1PY 0.98001 16 1PZ 1.09171 17 5 C 1S 1.10936 18 1PX 0.96051 19 1PY 1.05461 20 1PZ 0.94213 21 6 C 1S 1.10525 22 1PX 1.06643 23 1PY 0.98873 24 1PZ 1.06373 25 7 H 1S 0.82390 26 8 H 1S 0.85939 27 9 H 1S 0.84007 28 10 C 1S 1.12765 29 1PX 1.08516 30 1PY 1.17123 31 1PZ 1.15991 32 11 C 1S 1.13756 33 1PX 0.95631 34 1PY 1.06869 35 1PZ 0.91387 36 12 H 1S 0.85791 37 13 H 1S 0.84606 38 14 H 1S 0.85293 39 15 S 1S 1.88345 40 1PX 0.80209 41 1PY 0.82694 42 1PZ 0.82227 43 1D 0 0.07427 44 1D+1 0.05199 45 1D-1 0.04601 46 1D+2 0.09562 47 1D-2 0.20624 48 16 O 1S 1.88456 49 1PX 1.61555 50 1PY 1.50678 51 1PZ 1.62209 52 17 O 1S 1.87450 53 1PX 1.49510 54 1PY 1.61937 55 1PZ 1.63578 56 18 H 1S 0.85478 57 19 H 1S 0.82476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.056279 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259333 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795641 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155227 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.066612 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.224140 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 0.823902 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859386 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840069 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543949 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.076427 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857913 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846055 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852929 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808875 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.628979 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624747 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854777 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824759 Mulliken charges: 1 1 C -0.056279 2 C -0.259333 3 C 0.204359 4 C -0.155227 5 C -0.066612 6 C -0.224140 7 H 0.176098 8 H 0.140614 9 H 0.159931 10 C -0.543949 11 C -0.076427 12 H 0.142087 13 H 0.153945 14 H 0.147071 15 S 1.191125 16 O -0.628979 17 O -0.624747 18 H 0.145223 19 H 0.175241 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084336 2 C -0.099403 3 C 0.204359 4 C -0.155227 5 C 0.075476 6 C -0.070196 10 C -0.192610 11 C 0.215867 15 S 1.191125 16 O -0.628979 17 O -0.624747 APT charges: 1 1 C -0.056279 2 C -0.259333 3 C 0.204359 4 C -0.155227 5 C -0.066612 6 C -0.224140 7 H 0.176098 8 H 0.140614 9 H 0.159931 10 C -0.543949 11 C -0.076427 12 H 0.142087 13 H 0.153945 14 H 0.147071 15 S 1.191125 16 O -0.628979 17 O -0.624747 18 H 0.145223 19 H 0.175241 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084336 2 C -0.099403 3 C 0.204359 4 C -0.155227 5 C 0.075476 6 C -0.070196 10 C -0.192610 11 C 0.215867 15 S 1.191125 16 O -0.628979 17 O -0.624747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5088 Y= 0.6872 Z= -0.5153 Tot= 2.6518 N-N= 3.373621467968D+02 E-N=-6.032443943135D+02 KE=-3.431189855078D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170697 -0.901638 2 O -1.101015 -1.063417 3 O -1.083137 -0.911095 4 O -1.016855 -1.014388 5 O -0.990541 -1.003276 6 O -0.904149 -0.908592 7 O -0.847450 -0.860272 8 O -0.774654 -0.776680 9 O -0.749698 -0.651627 10 O -0.716971 -0.688869 11 O -0.635525 -0.620774 12 O -0.612308 -0.578483 13 O -0.592143 -0.608970 14 O -0.564506 -0.451226 15 O -0.546525 -0.406954 16 O -0.541264 -0.435089 17 O -0.529672 -0.525430 18 O -0.518558 -0.432068 19 O -0.512338 -0.529246 20 O -0.496404 -0.472718 21 O -0.481092 -0.444736 22 O -0.456743 -0.438262 23 O -0.446856 -0.338304 24 O -0.434951 -0.428537 25 O -0.429588 -0.288841 26 O -0.399659 -0.385191 27 O -0.378304 -0.365578 28 O -0.344882 -0.286186 29 O -0.311065 -0.339502 30 V -0.035542 -0.290589 31 V -0.016675 -0.168790 32 V 0.020863 -0.144411 33 V 0.031362 -0.252953 34 V 0.041362 -0.206029 35 V 0.089373 -0.184693 36 V 0.100334 -0.090511 37 V 0.140634 -0.213981 38 V 0.142038 -0.210376 39 V 0.158567 -0.224567 40 V 0.167534 -0.197467 41 V 0.181157 -0.220444 42 V 0.186869 -0.205895 43 V 0.191291 -0.215296 44 V 0.204724 -0.218029 45 V 0.206440 -0.238138 46 V 0.210269 -0.255193 47 V 0.211657 -0.244195 48 V 0.214127 -0.238547 49 V 0.221398 -0.221281 50 V 0.223049 -0.212184 51 V 0.224485 -0.223728 52 V 0.236669 -0.256289 53 V 0.276240 -0.062721 54 V 0.285786 -0.119612 55 V 0.291315 -0.096443 56 V 0.297279 -0.102197 57 V 0.328098 -0.035798 Total kinetic energy from orbitals=-3.431189855078D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 128.366 15.522 106.804 -18.123 -1.678 38.476 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 -0.000013844 -0.000008862 0.000012519 2 6 0.000017515 0.000001445 -0.000008206 3 6 0.000022180 -0.000003262 0.000001051 4 6 -0.000023032 0.000065837 0.000007037 5 6 0.000006942 -0.000021943 0.000000351 6 6 -0.000010819 0.000014721 -0.000000686 7 1 -0.000013314 0.000001218 0.000007105 8 1 0.000001443 0.000003026 -0.000005699 9 1 -0.000002865 0.000006313 -0.000001369 10 6 -0.001849624 0.001251904 -0.002327010 11 6 0.000261856 0.000049958 0.000201640 12 1 -0.000005872 -0.000001027 0.000001938 13 1 0.000004864 -0.000004394 0.000004320 14 1 0.000003593 -0.000003945 0.000004210 15 16 0.001828565 -0.001274158 0.002321123 16 8 -0.000225954 -0.000085311 -0.000223560 17 8 0.000016727 0.000007235 -0.000009805 18 1 -0.000007519 0.000003014 0.000002855 19 1 -0.000010843 -0.000001770 0.000012183 ------------------------------------------------------------------- Cartesian Forces: Max 0.002327010 RMS 0.000606781 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 0.008779298 RMS 0.001740285 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07008 0.00665 0.00803 0.00884 0.01109 Eigenvalues --- 0.01665 0.01981 0.02270 0.02287 0.02426 Eigenvalues --- 0.02536 0.02791 0.03046 0.03277 0.04197 Eigenvalues --- 0.04905 0.06393 0.07004 0.07911 0.08406 Eigenvalues --- 0.10276 0.10693 0.10866 0.10948 0.11171 Eigenvalues --- 0.11210 0.14149 0.14828 0.15007 0.16469 Eigenvalues --- 0.19789 0.23835 0.25882 0.26248 0.26382 Eigenvalues --- 0.26696 0.27399 0.27505 0.27918 0.28054 Eigenvalues --- 0.29516 0.40429 0.41507 0.42646 0.45439 Eigenvalues --- 0.49598 0.62056 0.63917 0.67234 0.70833 Eigenvalues --- 0.86073 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.72164 -0.31557 -0.26588 0.19865 0.19618 A28 D30 R7 R9 R6 1 -0.16201 0.14971 0.14577 0.13124 -0.12899 RFO step: Lambda0=4.029309680D-04 Lambda=-7.71534426D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02329559 RMS(Int)= 0.00024876 Iteration 2 RMS(Cart)= 0.00033799 RMS(Int)= 0.00009945 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55964 0.00022 0.00000 -0.00056 -0.00056 2.55908 R2 2.73505 0.00039 0.00000 0.00140 0.00140 2.73646 R3 2.05992 0.00000 0.00000 0.00019 0.00019 2.06011 R4 2.76141 -0.00014 0.00000 -0.00020 -0.00020 2.76121 R5 2.05811 -0.00001 0.00000 0.00030 0.00030 2.05842 R6 2.75451 -0.00146 0.00000 0.00363 0.00363 2.75813 R7 2.59104 0.00044 0.00000 0.00126 0.00126 2.59231 R8 2.75333 -0.00024 0.00000 0.00358 0.00358 2.75691 R9 2.59710 -0.00160 0.00000 -0.00783 -0.00783 2.58928 R10 2.56034 0.00015 0.00000 -0.00147 -0.00147 2.55887 R11 2.06088 0.00000 0.00000 0.00013 0.00013 2.06102 R12 2.05501 0.00000 0.00000 0.00041 0.00041 2.05543 R13 2.04726 0.00001 0.00000 0.00328 0.00328 2.05054 R14 2.04357 0.00000 0.00000 0.00216 0.00216 2.04573 R15 2.04894 0.00000 0.00000 -0.00114 -0.00114 2.04781 R16 3.81944 -0.00218 0.00000 0.10933 0.10933 3.92877 R17 2.04933 0.00001 0.00000 -0.00126 -0.00126 2.04807 R18 2.75107 0.00034 0.00000 -0.00414 -0.00414 2.74693 R19 2.69558 -0.00002 0.00000 0.00275 0.00275 2.69833 A1 2.10866 0.00007 0.00000 0.00011 0.00011 2.10877 A2 2.12080 -0.00003 0.00000 0.00034 0.00034 2.12115 A3 2.05372 -0.00004 0.00000 -0.00045 -0.00045 2.05327 A4 2.12227 -0.00044 0.00000 0.00030 0.00030 2.12257 A5 2.11862 0.00024 0.00000 -0.00015 -0.00015 2.11847 A6 2.04212 0.00021 0.00000 -0.00014 -0.00014 2.04198 A7 2.05037 0.00023 0.00000 0.00059 0.00059 2.05096 A8 2.10279 0.00160 0.00000 0.00008 0.00008 2.10287 A9 2.12360 -0.00194 0.00000 -0.00099 -0.00099 2.12261 A10 2.06403 0.00073 0.00000 -0.00195 -0.00195 2.06208 A11 2.10766 -0.00416 0.00000 0.00277 0.00276 2.11042 A12 2.10300 0.00332 0.00000 -0.00022 -0.00023 2.10277 A13 2.12352 -0.00062 0.00000 0.00042 0.00042 2.12394 A14 2.04314 0.00030 0.00000 -0.00126 -0.00126 2.04188 A15 2.11646 0.00031 0.00000 0.00085 0.00085 2.11731 A16 2.09705 0.00000 0.00000 0.00058 0.00058 2.09763 A17 2.05917 -0.00001 0.00000 -0.00082 -0.00082 2.05836 A18 2.12696 0.00000 0.00000 0.00024 0.00024 2.12720 A19 2.15154 0.00000 0.00000 -0.00475 -0.00487 2.14667 A20 2.12864 0.00001 0.00000 -0.00199 -0.00212 2.12652 A21 1.95030 -0.00002 0.00000 -0.00213 -0.00226 1.94804 A22 2.12828 0.00090 0.00000 0.00330 0.00314 2.13142 A23 1.68937 -0.00681 0.00000 -0.01816 -0.01806 1.67131 A24 2.15943 -0.00039 0.00000 0.00557 0.00500 2.16442 A25 1.70663 0.00534 0.00000 0.02061 0.02063 1.72726 A26 1.98051 -0.00015 0.00000 -0.00195 -0.00203 1.97848 A27 1.47196 0.00010 0.00000 -0.03901 -0.03892 1.43304 A28 2.25240 0.00000 0.00000 -0.00525 -0.00525 2.24714 A29 2.14160 -0.00878 0.00000 -0.01323 -0.01323 2.12838 D1 -0.02034 -0.00035 0.00000 0.00019 0.00019 -0.02016 D2 -3.14108 -0.00067 0.00000 -0.00025 -0.00025 -3.14133 D3 3.12207 0.00007 0.00000 0.00026 0.00026 3.12233 D4 0.00133 -0.00025 0.00000 -0.00018 -0.00018 0.00115 D5 0.00504 0.00027 0.00000 0.00001 0.00001 0.00506 D6 -3.13481 0.00033 0.00000 0.00021 0.00021 -3.13460 D7 -3.13734 -0.00013 0.00000 -0.00005 -0.00005 -3.13739 D8 0.00599 -0.00007 0.00000 0.00015 0.00015 0.00614 D9 0.00895 -0.00020 0.00000 0.00065 0.00065 0.00960 D10 3.03100 -0.00137 0.00000 -0.00233 -0.00233 3.02867 D11 3.13056 0.00011 0.00000 0.00107 0.00107 3.13163 D12 -0.13057 -0.00107 0.00000 -0.00191 -0.00191 -0.13248 D13 0.01647 0.00081 0.00000 -0.00167 -0.00167 0.01480 D14 3.01903 0.00021 0.00000 0.00313 0.00313 3.02216 D15 -3.00407 0.00174 0.00000 0.00127 0.00127 -3.00280 D16 -0.00150 0.00114 0.00000 0.00606 0.00606 0.00456 D17 2.78606 0.00053 0.00000 -0.01386 -0.01384 2.77222 D18 0.01607 0.00054 0.00000 0.01676 0.01674 0.03281 D19 -0.48017 -0.00053 0.00000 -0.01685 -0.01683 -0.49701 D20 3.03302 -0.00053 0.00000 0.01377 0.01375 3.04677 D21 -0.03205 -0.00091 0.00000 0.00195 0.00194 -0.03011 D22 3.12168 -0.00060 0.00000 0.00111 0.00111 3.12279 D23 -3.03500 0.00030 0.00000 -0.00308 -0.00308 -3.03808 D24 0.11873 0.00061 0.00000 -0.00392 -0.00391 0.11482 D25 -2.90704 0.00265 0.00000 0.00761 0.00762 -2.89942 D26 -1.09906 0.00479 0.00000 0.02127 0.02129 -1.07777 D27 0.43178 0.00036 0.00000 -0.03730 -0.03735 0.39443 D28 0.09242 0.00181 0.00000 0.01238 0.01240 0.10482 D29 1.90041 0.00396 0.00000 0.02604 0.02607 1.92648 D30 -2.85194 -0.00048 0.00000 -0.03253 -0.03258 -2.88452 D31 0.02161 0.00036 0.00000 -0.00108 -0.00108 0.02053 D32 -3.12178 0.00030 0.00000 -0.00129 -0.00129 -3.12308 D33 -3.13263 0.00004 0.00000 -0.00023 -0.00023 -3.13286 D34 0.00716 -0.00003 0.00000 -0.00044 -0.00044 0.00672 D35 0.99746 -0.00037 0.00000 -0.00795 -0.00754 0.98992 D36 -3.12774 0.00016 0.00000 -0.00413 -0.00405 -3.13179 D37 -1.15579 -0.00026 0.00000 -0.01128 -0.01177 -1.16756 D38 1.79910 0.00001 0.00000 0.02052 0.02052 1.81962 Item Value Threshold Converged? Maximum Force 0.008779 0.000450 NO RMS Force 0.001740 0.000300 NO Maximum Displacement 0.094554 0.001800 NO RMS Displacement 0.023450 0.001200 NO Predicted change in Energy=-1.887051D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.732729 -1.102955 -0.473133 2 6 0 1.586890 -1.544303 0.097956 3 6 0 0.593987 -0.618154 0.637781 4 6 0 0.874895 0.809976 0.529165 5 6 0 2.112958 1.220115 -0.124562 6 6 0 3.004615 0.314411 -0.591707 7 1 0 -1.237688 -0.525911 1.785343 8 1 0 3.480733 -1.795526 -0.859517 9 1 0 1.373267 -2.608265 0.192031 10 6 0 -0.615331 -1.080779 1.090917 11 6 0 -0.065327 1.741400 0.883908 12 1 0 2.295282 2.291889 -0.211504 13 1 0 3.936417 0.616713 -1.064373 14 1 0 0.027387 2.786231 0.611819 15 16 0 -1.981565 -0.198543 -0.598700 16 8 0 -1.475984 1.162547 -0.529344 17 8 0 -3.244921 -0.705760 -0.167954 18 1 0 -0.885962 1.545719 1.564254 19 1 0 -0.859354 -2.135473 1.091845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354207 0.000000 3 C 2.458329 1.461171 0.000000 4 C 2.848764 2.497100 1.459542 0.000000 5 C 2.429459 2.822811 2.503531 1.458894 0.000000 6 C 1.448070 2.437292 2.862244 2.457162 1.354096 7 H 4.604119 3.444219 2.163433 2.797425 4.233577 8 H 1.090164 2.136939 3.458527 3.937953 3.391911 9 H 2.134605 1.089266 2.183234 3.470794 3.912015 10 C 3.695437 2.459798 1.371789 2.472104 3.770287 11 C 4.214384 3.760769 2.462268 1.370186 2.456354 12 H 3.432896 3.913304 3.476210 2.182236 1.090642 13 H 2.180754 3.397245 3.948932 3.456824 2.138304 14 H 4.860223 4.631375 3.451311 2.151903 2.710090 15 S 4.801906 3.876889 2.887633 3.232422 4.359187 16 O 4.780055 4.135424 2.969487 2.602187 3.612155 17 O 5.998600 4.911239 3.923532 4.444808 5.693659 18 H 4.925581 4.220576 2.780458 2.171024 3.457114 19 H 4.051952 2.705810 2.149565 3.464087 4.644809 6 7 8 9 10 6 C 0.000000 7 H 4.934941 0.000000 8 H 2.179506 5.556142 0.000000 9 H 3.437670 3.700261 2.491528 0.000000 10 C 4.228686 1.085097 4.592690 2.663782 0.000000 11 C 3.693004 2.706975 5.303199 4.633339 2.882716 12 H 2.134977 4.940574 4.304902 5.002445 4.641428 13 H 1.087684 6.016465 2.463435 4.306829 5.314619 14 H 4.052439 3.734684 5.923085 5.575680 3.949227 15 S 5.012500 2.518766 5.696936 4.205581 2.345153 16 O 4.560591 2.874969 5.781717 4.780966 2.898013 17 O 6.346418 2.806546 6.848378 5.007672 2.939411 18 H 4.615287 2.112876 6.008878 4.923687 2.682495 19 H 4.875093 1.792976 4.770716 2.453119 1.082555 11 12 13 14 15 11 C 0.000000 12 H 2.659970 0.000000 13 H 4.590717 2.495381 0.000000 14 H 1.083652 2.462841 4.774615 0.000000 15 S 3.103783 4.964231 5.991995 3.796067 0.000000 16 O 2.079015 3.949542 5.466103 2.489725 1.453612 17 O 4.147870 6.299337 7.356910 4.848717 1.427894 18 H 1.083791 3.718924 5.570285 1.811135 2.986832 19 H 3.962809 5.590347 5.934916 5.023933 2.805173 16 17 18 19 16 O 0.000000 17 O 2.598136 0.000000 18 H 2.208641 3.692477 0.000000 19 H 3.726314 3.053212 3.711475 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 2.717039 -1.141392 -0.450030 2 6 0 1.563462 -1.555546 0.125828 3 6 0 0.583303 -0.605392 0.646900 4 6 0 0.885759 0.816272 0.514034 5 6 0 2.131268 1.196404 -0.143674 6 6 0 3.010334 0.269471 -0.592688 7 1 0 -1.249347 -0.465780 1.788103 8 1 0 3.455473 -1.851694 -0.822380 9 1 0 1.333757 -2.614396 0.237957 10 6 0 -0.633801 -1.041939 1.105038 11 6 0 -0.041232 1.767672 0.850092 12 1 0 2.329778 2.263655 -0.248886 13 1 0 3.947603 0.549530 -1.068242 14 1 0 0.067689 2.806080 0.560010 15 16 0 -1.982925 -0.169180 -0.603147 16 8 0 -1.457221 1.185232 -0.556337 17 8 0 -3.254677 -0.649894 -0.166752 18 1 0 -0.866216 1.596189 1.531706 19 1 0 -0.893555 -2.092701 1.123797 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118831 0.6912734 0.5922402 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 337.3540053306 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: "H:\y3com\e3\1exoTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.011116 0.000189 0.004577 Ang= 1.38 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) = -0.372566475613E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 0.000048123 0.000067705 -0.000023413 2 6 -0.000076827 0.000023930 0.000061191 3 6 0.000306925 0.000111864 -0.000036358 4 6 0.000323956 -0.000308140 -0.000138570 5 6 -0.000087921 0.000004432 0.000079236 6 6 0.000032103 -0.000085135 -0.000016981 7 1 0.000040149 0.000000547 0.000122124 8 1 -0.000001053 -0.000000669 -0.000001120 9 1 0.000001616 0.000000919 -0.000001333 10 6 -0.000170527 -0.000050515 0.000004877 11 6 -0.000360315 0.000072948 -0.000159770 12 1 0.000000714 -0.000001227 -0.000000880 13 1 -0.000003054 -0.000000097 -0.000000697 14 1 0.000077131 0.000100894 0.000105548 15 16 -0.000146551 -0.000181069 -0.000225600 16 8 0.000070768 0.000332284 0.000056468 17 8 -0.000070934 -0.000015059 0.000024305 18 1 -0.000037825 0.000009188 0.000056350 19 1 0.000053522 -0.000082801 0.000094623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360315 RMS 0.000122584 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 0.000654956 RMS 0.000161471 Search for a saddle point. Step number 2 out of a maximum of 96 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 --- -0.07209 0.00665 0.00800 0.00884 0.01109 Eigenvalues --- 0.01676 0.01962 0.02275 0.02281 0.02422 Eigenvalues --- 0.02607 0.02784 0.03048 0.03269 0.04199 Eigenvalues --- 0.04904 0.06392 0.07002 0.07917 0.08412 Eigenvalues --- 0.10279 0.10699 0.10908 0.10951 0.11175 Eigenvalues --- 0.11210 0.14148 0.14828 0.15007 0.16469 Eigenvalues --- 0.19799 0.23865 0.25890 0.26248 0.26383 Eigenvalues --- 0.26698 0.27402 0.27505 0.27919 0.28054 Eigenvalues --- 0.29527 0.40430 0.41509 0.42663 0.45438 Eigenvalues --- 0.49621 0.62110 0.63917 0.67242 0.70839 Eigenvalues --- 0.86377 Eigenvectors required to have negative eigenvalues: R16 D19 D17 D27 R18 1 -0.72738 -0.30810 -0.25800 0.20000 0.19695 A28 D30 R7 R9 D26 1 -0.15925 0.15122 0.14466 0.12963 0.12888 RFO step: Lambda0=4.281653431D-07 Lambda=-5.19666815D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00171588 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55908 0.00002 0.00000 0.00011 0.00011 2.55919 R2 2.73646 -0.00009 0.00000 -0.00015 -0.00015 2.73631 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76121 -0.00005 0.00000 -0.00014 -0.00014 2.76107 R5 2.05842 0.00000 0.00000 -0.00003 -0.00003 2.05839 R6 2.75813 0.00000 0.00000 -0.00035 -0.00035 2.75778 R7 2.59231 0.00019 0.00000 0.00013 0.00013 2.59244 R8 2.75691 -0.00005 0.00000 -0.00040 -0.00040 2.75651 R9 2.58928 0.00050 0.00000 0.00075 0.00075 2.59002 R10 2.55887 0.00004 0.00000 0.00017 0.00017 2.55904 R11 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06101 R12 2.05543 0.00000 0.00000 -0.00003 -0.00003 2.05539 R13 2.05054 0.00006 0.00000 -0.00005 -0.00005 2.05048 R14 2.04573 0.00007 0.00000 0.00008 0.00008 2.04581 R15 2.04781 0.00008 0.00000 0.00024 0.00024 2.04805 R16 3.92877 0.00016 0.00000 -0.00386 -0.00386 3.92491 R17 2.04807 0.00006 0.00000 0.00028 0.00028 2.04834 R18 2.74693 0.00027 0.00000 0.00071 0.00071 2.74764 R19 2.69833 0.00008 0.00000 -0.00005 -0.00005 2.69828 A1 2.10877 -0.00002 0.00000 0.00002 0.00002 2.10879 A2 2.12115 0.00001 0.00000 -0.00006 -0.00006 2.12108 A3 2.05327 0.00001 0.00000 0.00004 0.00004 2.05331 A4 2.12257 0.00003 0.00000 -0.00010 -0.00010 2.12247 A5 2.11847 -0.00002 0.00000 -0.00001 -0.00001 2.11846 A6 2.04198 -0.00001 0.00000 0.00011 0.00011 2.04209 A7 2.05096 0.00000 0.00000 0.00001 0.00001 2.05097 A8 2.10287 -0.00011 0.00000 0.00020 0.00020 2.10307 A9 2.12261 0.00012 0.00000 -0.00013 -0.00013 2.12248 A10 2.06208 -0.00004 0.00000 0.00022 0.00022 2.06229 A11 2.11042 0.00029 0.00000 -0.00033 -0.00033 2.11009 A12 2.10277 -0.00024 0.00000 0.00025 0.00025 2.10302 A13 2.12394 0.00005 0.00000 -0.00010 -0.00010 2.12384 A14 2.04188 -0.00002 0.00000 0.00016 0.00016 2.04204 A15 2.11731 -0.00003 0.00000 -0.00006 -0.00006 2.11725 A16 2.09763 -0.00002 0.00000 -0.00004 -0.00004 2.09758 A17 2.05836 0.00001 0.00000 0.00008 0.00008 2.05844 A18 2.12720 0.00001 0.00000 -0.00004 -0.00004 2.12716 A19 2.14667 -0.00004 0.00000 -0.00006 -0.00006 2.14661 A20 2.12652 -0.00004 0.00000 -0.00020 -0.00020 2.12633 A21 1.94804 0.00002 0.00000 -0.00006 -0.00006 1.94798 A22 2.13142 -0.00008 0.00000 -0.00010 -0.00011 2.13131 A23 1.67131 0.00065 0.00000 0.00192 0.00192 1.67323 A24 2.16442 0.00004 0.00000 -0.00010 -0.00011 2.16432 A25 1.72726 -0.00041 0.00000 0.00140 0.00140 1.72866 A26 1.97848 0.00000 0.00000 -0.00032 -0.00033 1.97815 A27 1.43304 -0.00003 0.00000 0.00028 0.00028 1.43333 A28 2.24714 -0.00003 0.00000 -0.00026 -0.00026 2.24689 A29 2.12838 0.00065 0.00000 -0.00024 -0.00024 2.12814 D1 -0.02016 0.00004 0.00000 0.00003 0.00003 -0.02013 D2 -3.14133 0.00007 0.00000 -0.00001 -0.00001 -3.14135 D3 3.12233 0.00000 0.00000 0.00001 0.00001 3.12234 D4 0.00115 0.00002 0.00000 -0.00003 -0.00003 0.00112 D5 0.00506 -0.00003 0.00000 -0.00019 -0.00019 0.00487 D6 -3.13460 -0.00003 0.00000 -0.00018 -0.00018 -3.13478 D7 -3.13739 0.00001 0.00000 -0.00018 -0.00018 -3.13757 D8 0.00614 0.00001 0.00000 -0.00017 -0.00017 0.00597 D9 0.00960 0.00002 0.00000 0.00040 0.00040 0.01000 D10 3.02867 0.00013 0.00000 0.00110 0.00110 3.02977 D11 3.13163 -0.00001 0.00000 0.00044 0.00044 3.13207 D12 -0.13248 0.00011 0.00000 0.00114 0.00114 -0.13134 D13 0.01480 -0.00008 0.00000 -0.00065 -0.00065 0.01414 D14 3.02216 0.00000 0.00000 0.00051 0.00051 3.02267 D15 -3.00280 -0.00018 0.00000 -0.00139 -0.00139 -3.00419 D16 0.00456 -0.00010 0.00000 -0.00022 -0.00022 0.00434 D17 2.77222 -0.00016 0.00000 -0.00012 -0.00012 2.77210 D18 0.03281 0.00005 0.00000 0.00090 0.00090 0.03371 D19 -0.49701 -0.00004 0.00000 0.00062 0.00062 -0.49638 D20 3.04677 0.00016 0.00000 0.00164 0.00164 3.04842 D21 -0.03011 0.00009 0.00000 0.00052 0.00052 -0.02959 D22 3.12279 0.00006 0.00000 0.00037 0.00037 3.12316 D23 -3.03808 -0.00003 0.00000 -0.00059 -0.00059 -3.03867 D24 0.11482 -0.00006 0.00000 -0.00074 -0.00075 0.11407 D25 -2.89942 -0.00034 0.00000 -0.00460 -0.00460 -2.90402 D26 -1.07777 -0.00041 0.00000 -0.00164 -0.00164 -1.07940 D27 0.39443 -0.00001 0.00000 -0.00001 -0.00001 0.39441 D28 0.10482 -0.00025 0.00000 -0.00341 -0.00341 0.10141 D29 1.92648 -0.00031 0.00000 -0.00045 -0.00045 1.92603 D30 -2.88452 0.00008 0.00000 0.00118 0.00118 -2.88334 D31 0.02053 -0.00004 0.00000 -0.00010 -0.00010 0.02043 D32 -3.12308 -0.00003 0.00000 -0.00010 -0.00010 -3.12318 D33 -3.13286 -0.00001 0.00000 0.00006 0.00006 -3.13279 D34 0.00672 0.00000 0.00000 0.00006 0.00006 0.00678 D35 0.98992 -0.00001 0.00000 -0.00115 -0.00116 0.98877 D36 -3.13179 -0.00001 0.00000 -0.00045 -0.00045 -3.13224 D37 -1.16756 0.00002 0.00000 -0.00087 -0.00087 -1.16843 D38 1.81962 0.00001 0.00000 0.00056 0.00056 1.82018 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.005670 0.001800 NO RMS Displacement 0.001715 0.001200 NO Predicted change in Energy=-2.384228D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.733398 -1.103102 -0.472875 2 6 0 1.587590 -1.544746 0.098185 3 6 0 0.594337 -0.618762 0.637445 4 6 0 0.874504 0.809252 0.527885 5 6 0 2.112462 1.219787 -0.125322 6 6 0 3.004742 0.314252 -0.591865 7 1 0 -1.236718 -0.526174 1.785978 8 1 0 3.481712 -1.795547 -0.858875 9 1 0 1.374386 -2.608753 0.192549 10 6 0 -0.614541 -1.081529 1.091822 11 6 0 -0.066488 1.740391 0.882862 12 1 0 2.294375 2.291594 -0.212651 13 1 0 3.936553 0.616835 -1.064297 14 1 0 0.027483 2.786018 0.613761 15 16 0 -1.983066 -0.195862 -0.600438 16 8 0 -1.477291 1.165439 -0.528830 17 8 0 -3.246265 -0.703507 -0.169820 18 1 0 -0.886663 1.544253 1.563864 19 1 0 -0.857482 -2.136509 1.094845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354265 0.000000 3 C 2.458246 1.461096 0.000000 4 C 2.848526 2.496886 1.459355 0.000000 5 C 2.429437 2.822780 2.503353 1.458684 0.000000 6 C 1.447991 2.437285 2.862126 2.456986 1.354185 7 H 4.604029 3.444249 2.163438 2.797037 4.233019 8 H 1.090161 2.136952 3.458429 3.937717 3.391929 9 H 2.134640 1.089253 2.183226 3.470603 3.911971 10 C 3.695597 2.459933 1.371860 2.471909 3.770152 11 C 4.214598 3.760827 2.462219 1.370582 2.456683 12 H 3.432844 3.913268 3.476056 2.182148 1.090637 13 H 2.180721 3.397267 3.948801 3.456619 2.138348 14 H 4.860865 4.631983 3.451725 2.152307 2.710436 15 S 4.804622 3.880354 2.890365 3.232503 4.359261 16 O 4.783232 4.139052 2.972409 2.602778 3.612769 17 O 6.000657 4.913824 3.925441 4.444769 5.693593 18 H 4.925609 4.220433 2.780332 2.171448 3.457365 19 H 4.052171 2.705900 2.149547 3.463918 4.644793 6 7 8 9 10 6 C 0.000000 7 H 4.934616 0.000000 8 H 2.179461 5.556091 0.000000 9 H 3.437633 3.700543 2.491510 0.000000 10 C 4.228737 1.085070 4.592857 2.664008 0.000000 11 C 3.693392 2.705988 5.303417 4.633326 2.882232 12 H 2.135019 4.939935 4.304892 5.002396 4.641272 13 H 1.087668 6.016084 2.463466 4.306829 5.314673 14 H 4.053052 3.734020 5.923774 5.576300 3.949514 15 S 5.013833 2.522126 5.699964 4.209912 2.349683 16 O 4.562577 2.877111 5.785161 4.785079 2.901675 17 O 6.347365 2.809782 6.850769 5.011157 2.942892 18 H 4.615528 2.111526 6.008879 4.923444 2.681717 19 H 4.875243 1.792949 4.770942 2.453240 1.082595 11 12 13 14 15 11 C 0.000000 12 H 2.660386 0.000000 13 H 4.591094 2.495369 0.000000 14 H 1.083781 2.462969 4.775151 0.000000 15 S 3.102020 4.963298 5.993124 3.795813 0.000000 16 O 2.076971 3.948881 5.467851 2.489203 1.453987 17 O 4.146295 6.298505 7.357735 4.848527 1.427867 18 H 1.083937 3.719345 5.570524 1.811170 2.985683 19 H 3.962444 5.590336 5.935113 5.024528 2.811945 16 17 18 19 16 O 0.000000 17 O 2.598292 0.000000 18 H 2.207195 3.691316 0.000000 19 H 3.731401 3.059275 3.710639 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 2.719106 -1.138991 -0.451371 2 6 0 1.566155 -1.555215 0.124383 3 6 0 0.584879 -0.606771 0.646258 4 6 0 0.885146 0.815214 0.513913 5 6 0 2.129963 1.197705 -0.143270 6 6 0 3.010421 0.272306 -0.592989 7 1 0 -1.246912 -0.469872 1.789177 8 1 0 3.458431 -1.848025 -0.824361 9 1 0 1.337950 -2.614460 0.235714 10 6 0 -0.631208 -1.045152 1.105556 11 6 0 -0.043448 1.765059 0.851557 12 1 0 2.326976 2.265300 -0.247761 13 1 0 3.947269 0.554097 -1.068311 14 1 0 0.065615 2.804718 0.565559 15 16 0 -1.983991 -0.168429 -0.603931 16 8 0 -1.459416 1.186695 -0.553555 17 8 0 -3.254973 -0.651310 -0.167770 18 1 0 -0.867587 1.591558 1.533916 19 1 0 -0.888845 -2.096458 1.125346 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112934 0.6908269 0.5919356 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 337.3138233607 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: "H:\y3com\e3\1exoTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000689 -0.000087 -0.000337 Ang= -0.09 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) = -0.372773815360E-02 A.U. after 13 cycles NFock= 12 Conv=0.78D-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 -0.000002674 -0.000003398 0.000001546 2 6 0.000004134 -0.000002362 -0.000004984 3 6 -0.000027679 -0.000004216 -0.000005884 4 6 -0.000006644 0.000021841 0.000017319 5 6 0.000003403 -0.000002287 -0.000003937 6 6 -0.000001834 0.000004259 0.000000616 7 1 -0.000006580 -0.000002884 -0.000016324 8 1 0.000000009 -0.000000034 0.000000119 9 1 -0.000000199 -0.000000047 0.000000073 10 6 0.000008143 0.000012918 -0.000003815 11 6 -0.000008267 -0.000001714 -0.000006998 12 1 0.000000228 -0.000000036 0.000000097 13 1 0.000000127 0.000000113 0.000000182 14 1 0.000008816 -0.000003428 -0.000005494 15 16 0.000021872 -0.000004670 0.000032712 16 8 0.000001780 -0.000026589 0.000010151 17 8 0.000008788 0.000000356 -0.000000537 18 1 0.000007489 -0.000000498 0.000000382 19 1 -0.000010912 0.000012676 -0.000015223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032712 RMS 0.000009910 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 0.000126359 RMS 0.000030176 Search for a saddle point. Step number 3 out of a maximum of 96 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 --- -0.07710 0.00665 0.00745 0.00885 0.01108 Eigenvalues --- 0.01656 0.01840 0.02186 0.02278 0.02373 Eigenvalues --- 0.02577 0.02778 0.03045 0.03267 0.04193 Eigenvalues --- 0.04890 0.06418 0.07011 0.07928 0.08434 Eigenvalues --- 0.10289 0.10711 0.10944 0.11109 0.11209 Eigenvalues --- 0.11275 0.14149 0.14828 0.15006 0.16469 Eigenvalues --- 0.19855 0.23999 0.25928 0.26249 0.26387 Eigenvalues --- 0.26708 0.27411 0.27505 0.27923 0.28054 Eigenvalues --- 0.29624 0.40433 0.41515 0.42760 0.45438 Eigenvalues --- 0.49702 0.62347 0.63917 0.67262 0.70866 Eigenvalues --- 0.87700 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.74504 -0.28647 -0.24322 0.19867 0.19021 A28 D30 R7 R9 R6 1 -0.15705 0.15478 0.14315 0.12969 -0.12862 RFO step: Lambda0=7.633308922D-08 Lambda=-1.60010587D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036037 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55919 0.00000 0.00000 -0.00002 -0.00002 2.55917 R2 2.73631 0.00001 0.00000 0.00003 0.00003 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76107 0.00000 0.00000 0.00003 0.00003 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75778 -0.00002 0.00000 0.00007 0.00007 2.75785 R7 2.59244 -0.00001 0.00000 -0.00004 -0.00004 2.59240 R8 2.75651 0.00000 0.00000 0.00006 0.00006 2.75657 R9 2.59002 -0.00004 0.00000 -0.00010 -0.00010 2.58992 R10 2.55904 0.00000 0.00000 -0.00003 -0.00003 2.55901 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 2.05048 -0.00001 0.00000 0.00000 0.00000 2.05049 R14 2.04581 -0.00001 0.00000 -0.00001 -0.00001 2.04580 R15 2.04805 0.00000 0.00000 -0.00001 -0.00001 2.04804 R16 3.92491 -0.00004 0.00000 0.00108 0.00108 3.92599 R17 2.04834 -0.00001 0.00000 -0.00004 -0.00004 2.04831 R18 2.74764 -0.00001 0.00000 -0.00012 -0.00012 2.74752 R19 2.69828 -0.00001 0.00000 0.00000 0.00000 2.69828 A1 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 A3 2.05331 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12247 -0.00001 0.00000 0.00001 0.00001 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10307 0.00002 0.00000 -0.00004 -0.00004 2.10303 A9 2.12248 -0.00003 0.00000 0.00004 0.00004 2.12252 A10 2.06229 0.00001 0.00000 -0.00004 -0.00004 2.06225 A11 2.11009 -0.00007 0.00000 0.00006 0.00006 2.11015 A12 2.10302 0.00006 0.00000 -0.00003 -0.00003 2.10299 A13 2.12384 -0.00001 0.00000 0.00003 0.00003 2.12387 A14 2.04204 0.00001 0.00000 -0.00002 -0.00002 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A17 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14661 0.00001 0.00000 0.00004 0.00004 2.14665 A20 2.12633 0.00001 0.00000 0.00006 0.00006 2.12639 A21 1.94798 -0.00001 0.00000 -0.00001 -0.00001 1.94797 A22 2.13131 0.00001 0.00000 -0.00008 -0.00008 2.13123 A23 1.67323 -0.00012 0.00000 -0.00020 -0.00020 1.67303 A24 2.16432 -0.00001 0.00000 0.00006 0.00006 2.16438 A25 1.72866 0.00010 0.00000 0.00037 0.00037 1.72902 A26 1.97815 0.00000 0.00000 0.00006 0.00006 1.97821 A27 1.43333 0.00000 0.00000 -0.00041 -0.00041 1.43292 A28 2.24689 0.00001 0.00000 0.00009 0.00009 2.24697 A29 2.12814 -0.00013 0.00000 0.00009 0.00009 2.12823 D1 -0.02013 -0.00001 0.00000 -0.00001 -0.00001 -0.02014 D2 -3.14135 -0.00001 0.00000 -0.00001 -0.00001 -3.14135 D3 3.12234 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D5 0.00487 0.00000 0.00000 -0.00002 -0.00002 0.00484 D6 -3.13478 0.00001 0.00000 -0.00002 -0.00002 -3.13480 D7 -3.13757 0.00000 0.00000 -0.00003 -0.00003 -3.13760 D8 0.00597 0.00000 0.00000 -0.00003 -0.00003 0.00594 D9 0.01000 0.00000 0.00000 0.00006 0.00006 0.01005 D10 3.02977 -0.00003 0.00000 0.00006 0.00006 3.02983 D11 3.13207 0.00000 0.00000 0.00005 0.00005 3.13212 D12 -0.13134 -0.00002 0.00000 0.00006 0.00006 -0.13128 D13 0.01414 0.00001 0.00000 -0.00007 -0.00007 0.01407 D14 3.02267 0.00000 0.00000 -0.00016 -0.00016 3.02251 D15 -3.00419 0.00003 0.00000 -0.00007 -0.00007 -3.00426 D16 0.00434 0.00002 0.00000 -0.00016 -0.00016 0.00418 D17 2.77210 0.00002 0.00000 0.00017 0.00017 2.77227 D18 0.03371 -0.00001 0.00000 -0.00012 -0.00012 0.03359 D19 -0.49638 0.00000 0.00000 0.00018 0.00018 -0.49621 D20 3.04842 -0.00003 0.00000 -0.00012 -0.00012 3.04830 D21 -0.02959 -0.00002 0.00000 0.00004 0.00004 -0.02954 D22 3.12316 -0.00001 0.00000 0.00004 0.00004 3.12321 D23 -3.03867 0.00001 0.00000 0.00012 0.00012 -3.03855 D24 0.11407 0.00001 0.00000 0.00013 0.00013 0.11420 D25 -2.90402 0.00005 0.00000 0.00018 0.00018 -2.90383 D26 -1.07940 0.00009 0.00000 0.00047 0.00047 -1.07893 D27 0.39441 0.00001 0.00000 -0.00015 -0.00015 0.39426 D28 0.10141 0.00003 0.00000 0.00009 0.00009 0.10150 D29 1.92603 0.00007 0.00000 0.00038 0.00038 1.92640 D30 -2.88334 -0.00001 0.00000 -0.00025 -0.00025 -2.88359 D31 0.02043 0.00001 0.00000 0.00001 0.00001 0.02044 D32 -3.12318 0.00001 0.00000 0.00001 0.00001 -3.12318 D33 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D34 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D35 0.98877 0.00000 0.00000 -0.00026 -0.00026 0.98851 D36 -3.13224 0.00000 0.00000 -0.00031 -0.00031 -3.13254 D37 -1.16843 -0.00001 0.00000 -0.00032 -0.00032 -1.16875 D38 1.82018 -0.00001 0.00000 0.00020 0.00020 1.82038 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001698 0.001800 YES RMS Displacement 0.000360 0.001200 YES Predicted change in Energy=-4.183889D-08 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(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3706 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,16) 2.077 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.454 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8247 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5291 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6087 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3786 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.003 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5119 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4972 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6091 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1607 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.8995 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 120.4941 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 121.6871 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0003 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3094 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1827 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9397 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8775 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9915 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8296 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6108 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.115 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8688 -DE/DX = -0.0001 ! ! A24 A(4,11,18) 124.0063 -DE/DX = 0.0 ! ! A25 A(14,11,16) 99.0448 -DE/DX = 0.0001 ! ! A26 A(14,11,18) 113.3399 -DE/DX = 0.0 ! ! A27 A(16,11,18) 82.1236 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7372 -DE/DX = 0.0 ! ! A29 A(11,16,15) 121.9334 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -1.1532 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9859 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8969 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0642 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2789 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6098 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7694 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.342 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5728 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.593 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4543 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5255 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8104 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1864 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1274 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2486 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8296 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9317 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4407 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6613 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6951 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.944 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.1032 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5358 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.388 -DE/DX = 0.0001 ! ! D26 D(3,4,11,16) -61.8451 -DE/DX = 0.0001 ! ! D27 D(3,4,11,18) 22.5983 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8104 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 110.3533 -DE/DX = 0.0001 ! ! D30 D(5,4,11,18) -165.2033 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1706 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9452 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4959 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3883 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 56.6521 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) -179.464 -DE/DX = 0.0 ! ! D37 D(18,11,16,15) -66.9461 -DE/DX = 0.0 ! ! D38 D(17,15,16,11) 104.2887 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.733398 -1.103102 -0.472875 2 6 0 1.587590 -1.544746 0.098185 3 6 0 0.594337 -0.618762 0.637445 4 6 0 0.874504 0.809252 0.527885 5 6 0 2.112462 1.219787 -0.125322 6 6 0 3.004742 0.314252 -0.591865 7 1 0 -1.236718 -0.526174 1.785978 8 1 0 3.481712 -1.795547 -0.858875 9 1 0 1.374386 -2.608753 0.192549 10 6 0 -0.614541 -1.081529 1.091822 11 6 0 -0.066488 1.740391 0.882862 12 1 0 2.294375 2.291594 -0.212651 13 1 0 3.936553 0.616835 -1.064297 14 1 0 0.027483 2.786018 0.613761 15 16 0 -1.983066 -0.195862 -0.600438 16 8 0 -1.477291 1.165439 -0.528830 17 8 0 -3.246265 -0.703507 -0.169820 18 1 0 -0.886663 1.544253 1.563864 19 1 0 -0.857482 -2.136509 1.094845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354265 0.000000 3 C 2.458246 1.461096 0.000000 4 C 2.848526 2.496886 1.459355 0.000000 5 C 2.429437 2.822780 2.503353 1.458684 0.000000 6 C 1.447991 2.437285 2.862126 2.456986 1.354185 7 H 4.604029 3.444249 2.163438 2.797037 4.233019 8 H 1.090161 2.136952 3.458429 3.937717 3.391929 9 H 2.134640 1.089253 2.183226 3.470603 3.911971 10 C 3.695597 2.459933 1.371860 2.471909 3.770152 11 C 4.214598 3.760827 2.462219 1.370582 2.456683 12 H 3.432844 3.913268 3.476056 2.182148 1.090637 13 H 2.180721 3.397267 3.948801 3.456619 2.138348 14 H 4.860865 4.631983 3.451725 2.152307 2.710436 15 S 4.804622 3.880354 2.890365 3.232503 4.359261 16 O 4.783232 4.139052 2.972409 2.602778 3.612769 17 O 6.000657 4.913824 3.925441 4.444769 5.693593 18 H 4.925609 4.220433 2.780332 2.171448 3.457365 19 H 4.052171 2.705900 2.149547 3.463918 4.644793 6 7 8 9 10 6 C 0.000000 7 H 4.934616 0.000000 8 H 2.179461 5.556091 0.000000 9 H 3.437633 3.700543 2.491510 0.000000 10 C 4.228737 1.085070 4.592857 2.664008 0.000000 11 C 3.693392 2.705988 5.303417 4.633326 2.882232 12 H 2.135019 4.939935 4.304892 5.002396 4.641272 13 H 1.087668 6.016084 2.463466 4.306829 5.314673 14 H 4.053052 3.734020 5.923774 5.576300 3.949514 15 S 5.013833 2.522126 5.699964 4.209912 2.349683 16 O 4.562577 2.877111 5.785161 4.785079 2.901675 17 O 6.347365 2.809782 6.850769 5.011157 2.942892 18 H 4.615528 2.111526 6.008879 4.923444 2.681717 19 H 4.875243 1.792949 4.770942 2.453240 1.082595 11 12 13 14 15 11 C 0.000000 12 H 2.660386 0.000000 13 H 4.591094 2.495369 0.000000 14 H 1.083781 2.462969 4.775151 0.000000 15 S 3.102020 4.963298 5.993124 3.795813 0.000000 16 O 2.076971 3.948881 5.467851 2.489203 1.453987 17 O 4.146295 6.298505 7.357735 4.848527 1.427867 18 H 1.083937 3.719345 5.570524 1.811170 2.985683 19 H 3.962444 5.590336 5.935113 5.024528 2.811945 16 17 18 19 16 O 0.000000 17 O 2.598292 0.000000 18 H 2.207195 3.691316 0.000000 19 H 3.731401 3.059275 3.710639 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 2.719106 -1.138991 -0.451371 2 6 0 1.566155 -1.555215 0.124383 3 6 0 0.584879 -0.606771 0.646258 4 6 0 0.885146 0.815214 0.513913 5 6 0 2.129963 1.197705 -0.143270 6 6 0 3.010421 0.272306 -0.592989 7 1 0 -1.246912 -0.469872 1.789177 8 1 0 3.458431 -1.848025 -0.824361 9 1 0 1.337950 -2.614460 0.235714 10 6 0 -0.631208 -1.045152 1.105556 11 6 0 -0.043448 1.765059 0.851557 12 1 0 2.326976 2.265300 -0.247761 13 1 0 3.947269 0.554097 -1.068311 14 1 0 0.065615 2.804718 0.565559 15 16 0 -1.983991 -0.168429 -0.603931 16 8 0 -1.459416 1.186695 -0.553555 17 8 0 -3.254973 -0.651310 -0.167770 18 1 0 -0.867587 1.591558 1.533916 19 1 0 -0.888845 -2.096458 1.125346 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112934 0.6908269 0.5919356 ********************************************************************** 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 -1.10167 -1.08057 -1.01844 -0.99241 Alpha occ. eigenvalues -- -0.90566 -0.84890 -0.77588 -0.74769 -0.71679 Alpha occ. eigenvalues -- -0.63685 -0.61352 -0.59374 -0.56143 -0.54491 Alpha occ. eigenvalues -- -0.54018 -0.53150 -0.51862 -0.51310 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45779 -0.44370 -0.43620 -0.42763 Alpha occ. eigenvalues -- -0.40140 -0.38037 -0.34389 -0.31282 Alpha virt. eigenvalues -- -0.03879 -0.01316 0.02280 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10090 0.13866 0.14013 0.15609 Alpha virt. eigenvalues -- 0.16551 0.17960 0.18551 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20569 0.20985 0.21088 0.21237 0.21971 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23448 0.27917 0.28857 Alpha virt. eigenvalues -- 0.29447 0.29981 0.33102 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01844 -0.99241 1 1 C 1S 0.00814 0.29032 -0.16804 0.37551 -0.14887 2 1PX -0.00531 -0.08267 0.03738 -0.01597 0.09559 3 1PY 0.00229 0.06399 -0.03372 0.06205 0.10140 4 1PZ 0.00229 0.04143 -0.01943 0.00852 -0.04709 5 2 C 1S 0.02040 0.31345 -0.15246 0.15304 -0.36897 6 1PX -0.01009 0.00929 -0.02578 0.16204 0.04619 7 1PY 0.00876 0.11232 -0.04618 0.01507 -0.01340 8 1PZ 0.00327 -0.00474 0.01081 -0.07969 -0.02226 9 3 C 1S 0.06740 0.38689 -0.10622 -0.27088 -0.31987 10 1PX -0.02932 0.04235 -0.05036 0.15112 0.04388 11 1PY 0.00787 0.04439 0.00584 -0.07188 0.19085 12 1PZ -0.00164 -0.03434 0.01767 -0.06427 -0.00614 13 4 C 1S 0.04699 0.38663 -0.09397 -0.29623 0.27735 14 1PX -0.02074 0.01401 -0.05373 0.17130 0.05056 15 1PY -0.01159 -0.05881 0.02788 -0.02845 0.20615 16 1PZ 0.00198 -0.02346 0.01599 -0.07355 -0.03550 17 5 C 1S 0.01233 0.31327 -0.14651 0.12572 0.39197 18 1PX -0.00714 -0.03502 -0.00819 0.14051 -0.02504 19 1PY -0.00487 -0.10195 0.05340 -0.09065 0.00506 20 1PZ 0.00258 0.01687 0.00182 -0.06994 0.01297 21 6 C 1S 0.00691 0.28441 -0.16352 0.35596 0.19461 22 1PX -0.00475 -0.10050 0.04692 -0.03775 -0.05238 23 1PY -0.00079 -0.01986 0.01456 -0.06053 0.13275 24 1PZ 0.00205 0.05061 -0.02436 0.01930 0.02721 25 7 H 1S 0.05514 0.06383 -0.00563 -0.13606 -0.09489 26 8 H 1S 0.00148 0.08373 -0.05258 0.14490 -0.06083 27 9 H 1S 0.00776 0.09557 -0.04695 0.04021 -0.16974 28 10 C 1S 0.09234 0.17709 -0.02945 -0.29946 -0.30794 29 1PX -0.01507 0.09342 -0.01920 -0.07316 -0.10424 30 1PY 0.02789 0.04502 0.00925 -0.06398 0.01425 31 1PZ -0.02716 -0.03523 0.00461 0.01833 0.03989 32 11 C 1S 0.03902 0.20254 0.00417 -0.35203 0.29775 33 1PX -0.00706 0.05691 -0.03674 -0.04909 0.08983 34 1PY -0.02376 -0.08026 0.00044 0.08841 -0.01644 35 1PZ -0.00398 -0.02791 -0.00592 0.00475 -0.03659 36 12 H 1S 0.00348 0.09742 -0.04405 0.02713 0.18070 37 13 H 1S 0.00115 0.08084 -0.05040 0.13528 0.07830 38 14 H 1S 0.00919 0.06776 0.00091 -0.12348 0.14046 39 15 S 1S 0.62411 -0.03470 0.04131 0.03670 -0.00786 40 1PX -0.15333 0.15567 0.28702 -0.00743 -0.03906 41 1PY 0.12458 0.09558 0.32011 0.08974 0.01910 42 1PZ 0.11737 -0.01002 -0.05755 -0.04698 -0.01494 43 1D 0 -0.05505 0.00332 -0.01128 -0.01130 -0.00326 44 1D+1 -0.02965 0.01634 0.02716 -0.00319 -0.00484 45 1D-1 -0.01111 0.00666 0.01366 0.00007 0.00207 46 1D+2 0.00546 -0.02482 -0.07260 -0.01774 0.00299 47 1D-2 0.07480 -0.00615 0.00817 0.01073 0.00620 48 16 O 1S 0.40292 0.17267 0.59208 0.15129 0.03331 49 1PX -0.10519 0.01913 -0.04835 -0.06496 0.01670 50 1PY -0.21442 -0.04589 -0.17578 -0.05215 0.01448 51 1PZ 0.01625 0.01603 -0.00729 -0.04670 0.01553 52 17 O 1S 0.47668 -0.24418 -0.49679 -0.03445 0.04951 53 1PX 0.23625 -0.07415 -0.13648 -0.01029 0.00386 54 1PY 0.11714 -0.02569 -0.02514 0.01211 0.00985 55 1PZ -0.06830 0.03244 0.05101 -0.00946 -0.00912 56 18 H 1S 0.03051 0.07834 0.01717 -0.15480 0.09019 57 19 H 1S 0.03366 0.05443 -0.01883 -0.10065 -0.13833 6 7 8 9 10 O O O O O Eigenvalues -- -0.90566 -0.84890 -0.77588 -0.74769 -0.71679 1 1 C 1S 0.30823 0.26566 0.10568 0.14523 -0.19189 2 1PX -0.08547 0.18382 0.14754 0.00131 -0.05217 3 1PY -0.16065 0.08756 0.17028 -0.11663 0.12768 4 1PZ 0.04250 -0.09418 -0.07205 -0.00366 0.02526 5 2 C 1S 0.26827 -0.20914 -0.29717 -0.04840 0.12736 6 1PX 0.17811 0.11890 0.02565 0.16408 -0.19352 7 1PY -0.03345 -0.05220 0.20077 -0.04625 0.03835 8 1PZ -0.08750 -0.06511 -0.00816 -0.09053 0.09398 9 3 C 1S -0.15317 -0.16646 0.20015 -0.16262 0.13027 10 1PX 0.14885 -0.23834 0.02304 -0.05174 0.10694 11 1PY 0.04244 -0.03106 0.31813 0.09704 -0.10798 12 1PZ -0.06093 0.10575 0.00154 0.00071 -0.07645 13 4 C 1S 0.10510 -0.20163 0.22721 0.13959 -0.15597 14 1PX -0.14448 -0.18321 -0.10326 0.08926 -0.12491 15 1PY 0.13545 0.11234 -0.28259 0.08317 -0.06016 16 1PZ 0.06299 0.08346 0.06113 -0.03748 0.06839 17 5 C 1S -0.29638 -0.17193 -0.28253 0.08115 -0.10918 18 1PX -0.14317 0.15743 -0.06830 -0.15512 0.19445 19 1PY 0.04996 -0.02307 -0.18795 0.05890 -0.06532 20 1PZ 0.07047 -0.08490 0.03768 0.08269 -0.10103 21 6 C 1S -0.25327 0.30977 0.09782 -0.16764 0.18886 22 1PX 0.03517 0.12684 0.06218 -0.05777 0.07494 23 1PY -0.20857 -0.13686 -0.22856 -0.06885 0.10508 24 1PZ -0.01931 -0.06667 -0.03099 0.02949 -0.03904 25 7 H 1S -0.12878 0.21037 -0.07590 0.10786 -0.17723 26 8 H 1S 0.15557 0.17750 0.05651 0.11257 -0.16641 27 9 H 1S 0.11187 -0.08053 -0.25495 -0.02122 0.06556 28 10 C 1S -0.32726 0.32726 -0.16772 0.10094 -0.24102 29 1PX -0.03954 -0.09158 0.07817 -0.16420 0.11454 30 1PY 0.00040 0.01054 0.15470 0.00895 0.03077 31 1PZ 0.01143 0.05290 -0.03180 0.01548 -0.11697 32 11 C 1S 0.37831 0.26290 -0.15401 -0.11606 0.20970 33 1PX 0.01651 -0.09883 0.03109 0.14305 -0.11446 34 1PY 0.00062 0.04041 -0.18320 -0.06396 0.09305 35 1PZ -0.00077 0.05381 0.00322 -0.01959 0.09797 36 12 H 1S -0.12271 -0.06707 -0.24893 0.04967 -0.06185 37 13 H 1S -0.12184 0.19844 0.04961 -0.12413 0.15287 38 14 H 1S 0.17372 0.12863 -0.17571 -0.08320 0.13072 39 15 S 1S -0.03714 0.01413 0.00822 0.41420 0.31664 40 1PX -0.04392 0.04521 -0.00490 0.07478 0.00698 41 1PY 0.01860 -0.04692 0.01634 -0.03748 -0.00528 42 1PZ -0.01781 0.06673 -0.02188 0.00008 -0.04341 43 1D 0 -0.00341 0.01118 -0.00359 0.00860 -0.00013 44 1D+1 -0.00510 0.00716 -0.00102 0.00660 0.00163 45 1D-1 0.00400 0.00232 0.00041 -0.00335 0.00608 46 1D+2 0.00530 0.00478 0.00182 -0.00834 0.00242 47 1D-2 0.00600 -0.00886 0.00419 -0.00764 -0.00220 48 16 O 1S 0.05044 -0.04611 -0.03696 -0.41168 -0.30311 49 1PX 0.03132 0.04680 -0.00929 -0.08632 -0.05589 50 1PY 0.03603 0.02008 -0.03607 -0.24673 -0.16187 51 1PZ 0.03232 0.06670 -0.02046 -0.03974 0.01668 52 17 O 1S 0.06759 -0.04535 0.00953 -0.41236 -0.29610 53 1PX -0.00663 0.01563 -0.00509 0.19179 0.15631 54 1PY 0.00845 -0.01254 0.00733 0.05169 0.06850 55 1PZ -0.00954 0.02527 -0.01155 -0.04643 -0.07741 56 18 H 1S 0.16109 0.18872 -0.07490 -0.11636 0.17120 57 19 H 1S -0.14467 0.15790 -0.17705 0.06746 -0.15048 11 12 13 14 15 O O O O O Eigenvalues -- -0.63685 -0.61352 -0.59374 -0.56143 -0.54491 1 1 C 1S 0.03264 -0.03112 0.18268 0.00422 -0.02843 2 1PX 0.27515 -0.12686 0.11010 0.00959 0.16842 3 1PY -0.18965 -0.27663 -0.12776 0.00347 -0.10029 4 1PZ -0.14158 0.06502 -0.05654 -0.09723 -0.02862 5 2 C 1S 0.00758 0.07970 -0.17719 -0.00421 0.00148 6 1PX -0.12521 0.20482 0.06580 -0.09694 -0.06490 7 1PY -0.25016 -0.18289 0.20864 0.02359 -0.07573 8 1PZ 0.05737 -0.09880 -0.03368 -0.08245 0.11003 9 3 C 1S 0.10297 -0.02738 0.21077 0.00368 0.03501 10 1PX -0.15018 -0.07594 -0.14923 -0.06062 0.17180 11 1PY -0.07309 0.27009 -0.03604 -0.01853 0.08715 12 1PZ 0.06403 0.05658 0.06068 -0.23542 0.05497 13 4 C 1S 0.09594 -0.01552 -0.21239 -0.01712 0.06751 14 1PX -0.11863 -0.18823 0.11584 -0.07687 0.13983 15 1PY 0.14137 -0.20258 -0.13187 -0.00393 -0.14830 16 1PZ 0.05583 0.10828 -0.04909 -0.23939 0.02342 17 5 C 1S 0.00201 0.07564 0.17456 0.00553 0.01390 18 1PX -0.00485 0.25127 0.03353 -0.08454 -0.05686 19 1PY 0.27967 0.06220 0.22384 0.04669 0.00786 20 1PZ 0.00073 -0.12405 -0.01625 -0.08622 0.08584 21 6 C 1S 0.04188 -0.02306 -0.19246 -0.01153 -0.01711 22 1PX 0.32493 -0.00239 -0.13968 0.00305 0.13995 23 1PY 0.04250 0.31657 -0.03668 -0.02906 0.02824 24 1PZ -0.16632 0.00456 0.07107 -0.09380 -0.02194 25 7 H 1S -0.18727 0.13681 -0.10480 -0.11317 0.08594 26 8 H 1S 0.25355 0.03096 0.21569 0.02950 0.12382 27 9 H 1S 0.17880 0.11330 -0.24414 -0.01010 0.07230 28 10 C 1S -0.07093 -0.06154 -0.02583 -0.06317 -0.01130 29 1PX 0.25872 -0.06950 0.28157 -0.06729 -0.08978 30 1PY 0.00771 0.30587 0.17546 -0.00293 -0.04033 31 1PZ -0.12401 0.06835 -0.11840 -0.26215 0.15586 32 11 C 1S -0.05898 -0.05718 0.02323 -0.05260 -0.03544 33 1PX 0.23433 -0.18025 -0.20866 -0.08213 -0.12948 34 1PY -0.11894 -0.26792 0.27705 -0.01639 0.03409 35 1PZ -0.09859 0.13146 0.08008 -0.24799 0.06083 36 12 H 1S 0.17835 0.10808 0.25049 0.03090 -0.00019 37 13 H 1S 0.25662 0.03838 -0.20738 0.01935 0.09020 38 14 H 1S -0.06892 -0.22922 0.17237 0.00514 -0.01022 39 15 S 1S 0.00356 -0.03353 0.02014 0.07747 -0.01216 40 1PX -0.01561 0.05026 -0.02918 0.20577 -0.31444 41 1PY 0.03582 0.00316 0.01822 -0.30838 -0.12427 42 1PZ -0.10648 0.12525 -0.02448 0.27339 0.02354 43 1D 0 -0.01297 0.00985 -0.00219 0.01957 0.00893 44 1D+1 -0.00109 0.00387 0.00298 -0.01031 -0.02039 45 1D-1 -0.00619 0.01342 0.00594 0.00221 -0.00253 46 1D+2 -0.00131 0.00339 0.00631 0.03322 0.04826 47 1D-2 0.00734 0.00049 -0.00744 0.03786 -0.02836 48 16 O 1S -0.01700 -0.02838 -0.01976 0.12530 0.22168 49 1PX -0.02625 0.04996 -0.03850 0.42067 -0.07950 50 1PY -0.04983 -0.03398 0.02366 0.09013 0.47084 51 1PZ -0.11515 0.14723 0.01715 0.27913 0.06357 52 17 O 1S 0.03605 0.03212 -0.02096 -0.06409 -0.31569 53 1PX -0.04664 -0.01054 0.00265 0.27910 0.38467 54 1PY 0.00605 -0.00718 0.03695 -0.20111 0.17804 55 1PZ -0.05929 0.09085 -0.04085 0.17326 -0.19139 56 18 H 1S -0.18782 0.15699 0.12317 -0.08752 0.08457 57 19 H 1S -0.07757 -0.20233 -0.17717 -0.01969 0.04159 16 17 18 19 20 O O O O O Eigenvalues -- -0.54018 -0.53150 -0.51862 -0.51310 -0.49681 1 1 C 1S -0.02338 0.02693 0.03769 -0.05878 0.00803 2 1PX 0.20363 -0.22846 -0.12269 -0.10166 0.11263 3 1PY 0.01496 0.07461 0.17669 -0.02849 0.30335 4 1PZ -0.07590 0.13366 0.05229 0.03707 0.10522 5 2 C 1S 0.02198 0.06664 0.00111 0.05271 0.06194 6 1PX -0.19101 0.11478 0.05743 0.08172 -0.08307 7 1PY -0.00799 0.43542 -0.00551 -0.11325 -0.10037 8 1PZ 0.12544 -0.02564 -0.03874 -0.04609 0.21013 9 3 C 1S 0.02193 0.05036 -0.03272 0.02934 -0.03617 10 1PX 0.19978 0.19969 -0.21614 -0.09609 0.00943 11 1PY -0.03138 -0.01122 -0.16556 0.11209 -0.15921 12 1PZ -0.06463 -0.05149 0.09510 0.05446 0.16829 13 4 C 1S 0.02532 -0.03887 -0.03183 -0.00672 -0.05854 14 1PX 0.20718 -0.13880 -0.14203 0.08171 0.13445 15 1PY -0.06177 0.03743 0.26093 -0.05158 0.17120 16 1PZ -0.04444 0.09127 0.04473 -0.11515 0.11283 17 5 C 1S 0.02213 -0.06568 -0.00337 -0.07176 0.04169 18 1PX -0.16011 0.05954 0.04473 -0.07642 -0.06090 19 1PY 0.09033 0.44773 -0.00637 -0.10641 0.13154 20 1PZ 0.11908 -0.02112 -0.03995 -0.00666 0.19129 21 6 C 1S -0.02301 -0.03172 0.03744 0.05233 0.02151 22 1PX 0.17150 0.28871 -0.16333 0.09450 0.01686 23 1PY -0.10706 -0.03472 -0.10607 0.05676 -0.30625 24 1PZ -0.05840 -0.13641 0.06930 -0.07932 0.14967 25 7 H 1S 0.08126 0.12177 -0.09458 0.22134 0.17229 26 8 H 1S 0.10288 -0.16865 -0.14375 -0.08185 -0.11742 27 9 H 1S 0.05614 -0.28763 -0.01058 0.08335 0.13057 28 10 C 1S -0.04935 0.01749 0.00556 0.03641 -0.03574 29 1PX -0.14360 -0.15067 0.23131 -0.02176 0.04194 30 1PY 0.00228 0.00546 0.08202 0.42864 0.35503 31 1PZ 0.06630 0.12173 -0.08439 0.12041 0.14609 32 11 C 1S -0.02910 -0.02077 -0.01269 -0.02966 -0.03303 33 1PX -0.12154 0.11870 0.16011 0.17491 -0.02578 34 1PY 0.07093 -0.04004 -0.19349 0.42935 -0.11922 35 1PZ 0.10533 -0.05692 -0.09977 -0.26504 0.13852 36 12 H 1S 0.04850 0.29753 -0.00158 -0.11609 0.09887 37 13 H 1S 0.09395 0.19817 -0.12688 0.12674 -0.08612 38 14 H 1S 0.00403 -0.01017 -0.11678 0.35514 -0.13448 39 15 S 1S -0.08464 -0.01283 -0.09972 -0.00947 0.04054 40 1PX 0.06080 -0.02724 -0.21437 -0.00943 0.10200 41 1PY 0.22012 -0.00719 0.14114 0.03365 -0.15824 42 1PZ 0.34505 0.01241 0.26317 0.04931 -0.03982 43 1D 0 0.02525 0.00340 0.01996 0.01328 -0.00744 44 1D+1 -0.00748 -0.00590 -0.02290 -0.00841 0.00144 45 1D-1 0.03562 -0.00641 0.02977 -0.00827 -0.01528 46 1D+2 -0.04104 0.00031 0.02529 0.00627 -0.00612 47 1D-2 -0.03927 -0.00127 -0.06339 -0.01600 0.05728 48 16 O 1S -0.16390 0.02503 0.01455 -0.00401 0.05785 49 1PX -0.19842 -0.01118 -0.20889 -0.02469 0.17609 50 1PY -0.20065 0.03681 0.17290 0.03472 -0.02613 51 1PZ 0.33200 -0.03064 0.28025 -0.05387 -0.05884 52 17 O 1S 0.08799 -0.02420 -0.14023 -0.00528 0.01095 53 1PX -0.13246 0.03728 0.13269 0.00396 0.10345 54 1PY 0.13621 0.01149 0.36544 0.06547 -0.26194 55 1PZ 0.40495 0.00917 0.15475 0.07367 -0.04518 56 18 H 1S 0.11047 -0.09495 -0.11397 -0.27061 0.09125 57 19 H 1S -0.00207 0.02406 -0.09910 -0.26710 -0.26898 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45779 -0.44370 -0.43620 -0.42763 1 1 C 1S 0.00771 -0.02964 0.00487 0.01691 -0.00622 2 1PX 0.10794 -0.27347 -0.08985 0.02523 -0.01674 3 1PY -0.15900 0.03986 0.02173 0.30215 -0.04354 4 1PZ 0.29481 0.12302 -0.25739 0.06162 0.02584 5 2 C 1S -0.04258 -0.00914 0.00407 -0.02363 0.00198 6 1PX 0.21452 0.27120 -0.14815 0.06158 0.02139 7 1PY 0.06256 -0.09348 -0.01130 -0.31830 0.04202 8 1PZ 0.22197 -0.18799 -0.20580 0.01890 -0.00895 9 3 C 1S 0.03791 -0.05384 0.01220 0.00546 -0.01500 10 1PX 0.07133 -0.27064 -0.02481 -0.03340 -0.02918 11 1PY 0.00985 0.07286 0.01591 0.36163 -0.06497 12 1PZ 0.21216 0.05699 -0.09306 0.02032 -0.01193 13 4 C 1S 0.01853 0.06403 0.00560 0.01661 -0.00822 14 1PX 0.05917 0.29421 -0.00161 -0.14378 0.08605 15 1PY 0.00123 -0.02038 0.00615 -0.33085 0.04527 16 1PZ 0.28384 -0.05590 0.14427 0.07574 -0.03834 17 5 C 1S -0.03159 0.00255 -0.00446 -0.01518 0.01770 18 1PX 0.24022 -0.26183 0.01341 0.13242 -0.06625 19 1PY -0.11451 0.01781 0.01546 0.26992 -0.04059 20 1PZ 0.21754 0.21423 -0.10081 -0.01801 0.06286 21 6 C 1S -0.00076 0.02942 0.00118 0.01654 -0.00456 22 1PX 0.11158 0.29572 -0.13552 -0.05897 0.06700 23 1PY 0.17387 -0.04806 -0.01365 -0.28572 0.03170 24 1PZ 0.30560 -0.09938 -0.15158 0.10397 -0.00101 25 7 H 1S -0.14485 -0.18615 0.01182 -0.11215 -0.00508 26 8 H 1S 0.06472 -0.23262 0.01441 -0.16636 0.00339 27 9 H 1S -0.08626 0.00690 0.01867 0.24478 -0.03946 28 10 C 1S -0.02390 0.05173 -0.01367 -0.02077 0.00824 29 1PX 0.10971 0.19439 -0.05735 -0.05877 0.03020 30 1PY -0.16225 -0.06805 0.04884 -0.19297 0.01687 31 1PZ -0.03710 -0.22964 -0.06878 -0.07035 -0.02706 32 11 C 1S 0.01494 -0.04253 0.02825 -0.02434 0.00999 33 1PX 0.19527 -0.17632 0.12816 -0.02853 -0.08284 34 1PY 0.11366 0.04556 0.02169 0.15767 -0.05394 35 1PZ 0.01102 0.19499 0.22465 -0.05600 0.10294 36 12 H 1S -0.08706 -0.04109 0.02032 0.25062 -0.04267 37 13 H 1S 0.00454 0.25183 -0.04468 -0.13503 0.05489 38 14 H 1S 0.10333 -0.04802 -0.00538 0.13759 -0.06919 39 15 S 1S 0.00295 0.01125 -0.01797 0.00775 0.00308 40 1PX 0.09532 0.01162 0.00028 0.00718 0.04669 41 1PY -0.09190 -0.04040 -0.07109 0.02436 0.05021 42 1PZ 0.17103 0.00188 0.05479 0.00541 -0.01194 43 1D 0 0.00792 -0.00359 0.03114 0.01098 0.03928 44 1D+1 -0.03647 0.01695 -0.06056 -0.02054 -0.10760 45 1D-1 -0.02120 0.00882 -0.08740 -0.01410 -0.08255 46 1D+2 -0.03764 -0.02611 -0.10874 0.01881 0.12373 47 1D-2 0.03404 -0.00728 -0.01664 -0.01915 -0.02580 48 16 O 1S 0.03708 0.01449 0.05362 -0.00929 0.00349 49 1PX 0.02630 -0.11579 -0.39735 0.04730 0.44630 50 1PY -0.04233 0.04144 0.16375 0.00997 0.00311 51 1PZ 0.03223 0.07088 -0.37989 -0.08784 -0.51520 52 17 O 1S -0.00413 0.00582 -0.00712 0.00193 -0.00334 53 1PX 0.19618 -0.00432 0.23697 -0.00833 0.07393 54 1PY -0.19335 -0.11409 -0.32156 0.12430 0.52239 55 1PZ 0.29188 -0.03255 0.41164 0.09809 0.36497 56 18 H 1S -0.13105 0.17143 0.03875 -0.06593 0.10755 57 19 H 1S 0.08287 0.04245 -0.03079 0.15780 -0.01827 26 27 28 29 30 O O O O V Eigenvalues -- -0.40140 -0.38037 -0.34389 -0.31282 -0.03879 1 1 C 1S 0.00473 -0.00096 0.00126 0.00351 -0.00090 2 1PX -0.09103 0.18647 -0.05166 -0.10489 0.16609 3 1PY 0.00961 -0.00526 -0.00102 0.00050 -0.00016 4 1PZ -0.08272 0.38880 -0.10071 -0.18538 0.32847 5 2 C 1S -0.02632 -0.00079 -0.00241 -0.01018 -0.00686 6 1PX 0.12437 0.21401 0.03630 -0.12682 -0.11762 7 1PY -0.03919 0.00103 0.00085 -0.00393 -0.00758 8 1PZ 0.08902 0.40941 0.07017 -0.29422 -0.25715 9 3 C 1S 0.01904 -0.01212 0.00282 0.00184 0.00880 10 1PX 0.11300 -0.02273 0.11889 0.03533 -0.14348 11 1PY 0.01322 -0.02470 -0.00616 -0.02300 0.03550 12 1PZ 0.40012 -0.02476 0.23596 0.13818 -0.30662 13 4 C 1S 0.01113 -0.00680 0.01091 0.00228 0.00393 14 1PX 0.02538 -0.17655 0.12863 -0.10701 -0.02712 15 1PY -0.04147 0.01012 0.01659 -0.01943 -0.02025 16 1PZ -0.01040 -0.39708 0.28085 -0.22615 -0.05696 17 5 C 1S 0.00515 0.01401 -0.00590 0.00965 -0.01174 18 1PX -0.19806 -0.17171 -0.04384 0.11288 -0.13355 19 1PY 0.00620 -0.00509 -0.00205 0.00154 0.00331 20 1PZ -0.31460 -0.25954 -0.10911 0.25779 -0.29825 21 6 C 1S 0.00231 -0.00222 0.00224 -0.00211 0.00084 22 1PX -0.17089 -0.00449 -0.12911 0.14598 0.07872 23 1PY -0.01223 -0.00172 0.00522 -0.00443 -0.00062 24 1PZ -0.38770 -0.04547 -0.24108 0.27063 0.15790 25 7 H 1S -0.04654 -0.00326 -0.03991 0.01601 0.04665 26 8 H 1S -0.03489 -0.00371 0.00096 -0.00704 -0.00169 27 9 H 1S 0.00524 -0.00497 -0.00196 -0.00607 0.00532 28 10 C 1S -0.04125 0.00245 -0.02517 -0.05608 -0.03593 29 1PX 0.27832 -0.00612 0.01776 0.24860 0.17357 30 1PY -0.16767 0.01394 -0.01444 -0.11399 -0.06725 31 1PZ 0.36028 -0.03867 -0.00444 0.41459 0.31068 32 11 C 1S -0.00427 0.02738 -0.02842 0.01969 -0.03279 33 1PX -0.04161 -0.17323 0.09097 -0.22354 0.28220 34 1PY 0.02161 -0.10234 0.02769 -0.09543 0.10653 35 1PZ -0.01100 -0.15672 0.07495 -0.31414 0.40017 36 12 H 1S 0.00537 -0.00472 -0.00276 0.00242 0.00490 37 13 H 1S 0.01907 0.01375 -0.00312 0.00550 -0.00275 38 14 H 1S 0.01438 -0.05067 0.00150 -0.01566 -0.00239 39 15 S 1S -0.11968 0.12799 0.41777 0.20121 0.04543 40 1PX -0.04683 0.00498 0.20056 -0.00809 -0.01586 41 1PY 0.05963 -0.00536 -0.21277 0.01274 -0.09693 42 1PZ 0.04136 -0.09598 -0.09200 -0.18764 -0.21218 43 1D 0 -0.05164 0.05516 0.13307 0.06867 0.02306 44 1D+1 -0.04952 -0.00688 0.05770 -0.02157 -0.01747 45 1D-1 -0.01074 -0.02672 0.06734 0.01045 0.05555 46 1D+2 -0.00720 -0.06186 0.02530 -0.04248 0.00997 47 1D-2 0.13333 -0.08916 -0.22572 -0.06874 -0.00362 48 16 O 1S -0.02033 -0.03966 0.03152 -0.05821 0.05853 49 1PX 0.15540 -0.26521 0.08108 -0.04423 0.08507 50 1PY -0.25772 0.18549 0.35938 0.11372 -0.01062 51 1PZ 0.04774 -0.16871 0.18370 0.03068 0.22166 52 17 O 1S -0.01976 0.01284 0.01949 0.00115 0.00011 53 1PX 0.25621 -0.06517 -0.39802 -0.04428 0.02336 54 1PY -0.10145 -0.12028 0.10990 -0.10999 0.04291 55 1PZ 0.05955 0.20119 0.13868 0.25305 0.12594 56 18 H 1S 0.01038 0.06906 -0.04554 0.01161 -0.01236 57 19 H 1S 0.06072 -0.00918 -0.00489 0.01853 0.00754 31 32 33 34 35 V V V V V Eigenvalues -- -0.01316 0.02280 0.03064 0.04074 0.08867 1 1 C 1S -0.00019 0.00039 0.00017 -0.00002 0.00103 2 1PX -0.01087 0.14988 0.02334 0.18135 0.14600 3 1PY -0.00060 -0.00181 -0.00158 -0.00034 -0.00202 4 1PZ -0.02052 0.30181 0.05157 0.36079 0.29633 5 2 C 1S -0.00767 0.00597 0.01374 0.00431 0.00006 6 1PX -0.05779 -0.14703 -0.14460 -0.11491 -0.14684 7 1PY -0.00702 0.00711 0.01504 0.00579 0.00096 8 1PZ -0.13745 -0.27754 -0.24847 -0.21858 -0.28883 9 3 C 1S 0.00427 -0.00742 0.00390 -0.03136 0.03883 10 1PX 0.11696 -0.01707 0.17366 -0.06105 0.14905 11 1PY -0.00098 -0.01468 -0.01774 -0.01298 0.00709 12 1PZ 0.21327 -0.00648 0.40322 -0.14102 0.35336 13 4 C 1S -0.00713 0.01277 -0.00243 0.02677 -0.03658 14 1PX -0.10935 0.13843 0.05629 0.10740 -0.15055 15 1PY -0.00809 0.00470 0.02266 0.00518 -0.00250 16 1PZ -0.22029 0.29309 0.13389 0.25225 -0.34128 17 5 C 1S -0.00099 0.00460 0.01004 0.00161 0.00417 18 1PX -0.08928 -0.09109 -0.21602 0.06371 0.15453 19 1PY -0.00019 -0.00224 -0.00491 0.00078 0.00010 20 1PZ -0.17760 -0.15947 -0.38293 0.12983 0.30774 21 6 C 1S 0.00034 0.00006 0.00060 -0.00019 -0.00114 22 1PX 0.12288 -0.01060 0.16242 -0.15000 -0.15114 23 1PY -0.00204 0.00080 0.00094 0.00232 -0.00104 24 1PZ 0.24146 -0.01974 0.32267 -0.29424 -0.30034 25 7 H 1S -0.05476 -0.00587 -0.02613 0.00941 -0.03338 26 8 H 1S -0.00223 0.00185 0.00442 0.00182 0.00029 27 9 H 1S 0.00044 -0.00493 -0.00497 -0.00418 0.00119 28 10 C 1S -0.05246 -0.00052 0.05349 -0.03131 0.02043 29 1PX 0.09118 -0.00134 -0.20610 0.10174 -0.12230 30 1PY -0.05310 -0.00754 0.08916 -0.04006 0.04762 31 1PZ 0.11999 -0.02659 -0.30906 0.16309 -0.16507 32 11 C 1S 0.00108 -0.00183 0.00828 0.01676 0.01080 33 1PX 0.09743 -0.13714 -0.11782 -0.21441 0.12462 34 1PY 0.02972 -0.04464 -0.03746 -0.06892 0.03295 35 1PZ 0.14854 -0.18768 -0.15938 -0.29151 0.15278 36 12 H 1S 0.00100 0.00030 -0.00375 0.00062 -0.00474 37 13 H 1S -0.00027 0.00225 0.00390 0.00067 0.00105 38 14 H 1S -0.00945 0.00853 0.00751 0.02121 -0.02138 39 15 S 1S 0.03729 0.13299 -0.11135 -0.08314 -0.00628 40 1PX 0.26102 -0.30502 0.06335 0.37469 -0.26897 41 1PY -0.16117 0.40357 -0.10746 -0.24386 -0.17949 42 1PZ 0.60940 0.26558 -0.28683 0.03728 -0.01150 43 1D 0 -0.04812 0.09862 -0.04130 -0.10538 0.01182 44 1D+1 0.03578 0.08017 -0.04163 -0.07353 0.06417 45 1D-1 -0.01840 -0.03605 -0.00562 -0.01083 0.02796 46 1D+2 0.01000 0.00280 -0.01058 0.01122 -0.11310 47 1D-2 -0.03547 -0.06351 0.04904 0.04729 -0.00778 48 16 O 1S 0.01518 -0.10480 0.02604 0.01462 0.07794 49 1PX -0.10336 0.24224 -0.11787 -0.26204 0.04726 50 1PY 0.07350 0.13699 -0.10439 -0.04219 -0.13944 51 1PZ -0.26767 -0.14306 0.08198 -0.07068 0.00793 52 17 O 1S -0.00706 -0.07941 0.04474 0.07741 -0.07763 53 1PX -0.16005 -0.13117 0.11656 0.08125 -0.12073 54 1PY 0.06150 -0.30132 0.12110 0.20894 0.00153 55 1PZ -0.30047 -0.03939 0.07787 -0.09968 0.08441 56 18 H 1S 0.02643 -0.01576 -0.00224 -0.00202 0.01955 57 19 H 1S -0.00686 0.00674 -0.00340 -0.01265 0.00256 36 37 38 39 40 V V V V V Eigenvalues -- 0.10090 0.13866 0.14013 0.15609 0.16551 1 1 C 1S -0.00069 0.08265 -0.01533 -0.17470 0.15477 2 1PX 0.05018 0.07360 0.13686 -0.05327 0.18522 3 1PY 0.00416 0.28750 -0.02790 -0.35434 0.33237 4 1PZ 0.09403 -0.04114 -0.06214 0.02311 -0.08909 5 2 C 1S 0.00368 0.07674 -0.16525 -0.10138 -0.14437 6 1PX -0.05552 -0.04100 0.32321 0.08951 0.30074 7 1PY 0.00742 0.20321 -0.23385 -0.13342 -0.11253 8 1PZ -0.10353 0.02884 -0.18020 -0.04271 -0.15685 9 3 C 1S 0.00930 0.07789 0.17458 0.41197 0.24069 10 1PX 0.08875 0.00194 0.35921 0.13158 0.15361 11 1PY 0.02647 0.49388 -0.17849 0.25583 -0.19531 12 1PZ 0.16571 -0.00140 -0.15998 -0.09026 -0.08586 13 4 C 1S -0.02541 -0.04186 0.08053 -0.34405 -0.18138 14 1PX -0.06753 0.18957 0.37546 -0.10416 -0.24877 15 1PY 0.01565 0.45528 0.01781 0.36473 -0.04217 16 1PZ -0.18151 -0.08609 -0.16471 0.07962 0.12964 17 5 C 1S -0.00382 -0.09966 -0.14708 0.11638 0.14996 18 1PX 0.06521 0.13243 0.33909 -0.15993 -0.32439 19 1PY 0.00416 0.18528 0.03949 -0.06390 0.08770 20 1PZ 0.10908 -0.07784 -0.18687 0.07696 0.16832 21 6 C 1S -0.00150 -0.07140 0.00472 0.18588 -0.12482 22 1PX -0.04774 0.03776 0.10436 -0.10780 -0.03831 23 1PY 0.00363 0.29921 -0.07010 -0.33094 0.40275 24 1PZ -0.09717 -0.01117 -0.04874 0.05688 0.01906 25 7 H 1S -0.02234 -0.07792 0.13354 -0.00518 0.09197 26 8 H 1S 0.00264 0.08212 -0.17106 -0.06273 -0.08015 27 9 H 1S 0.00650 0.19648 -0.00622 -0.03328 0.11714 28 10 C 1S 0.01723 0.02592 0.06192 -0.09165 -0.06278 29 1PX -0.05581 0.07647 0.13130 -0.07255 -0.05676 30 1PY 0.02179 0.08276 -0.00095 0.00725 -0.06389 31 1PZ -0.07207 0.01788 -0.09884 0.04929 -0.00878 32 11 C 1S -0.01271 -0.05256 0.09639 0.03608 0.03015 33 1PX 0.12201 -0.05052 0.15001 -0.03466 -0.04721 34 1PY 0.03932 0.13341 -0.08734 0.07202 -0.01669 35 1PZ 0.14519 -0.05289 -0.11271 -0.02824 0.04762 36 12 H 1S -0.00584 -0.19547 0.00573 0.00869 -0.16224 37 13 H 1S -0.00247 -0.08967 -0.14996 0.07671 0.05599 38 14 H 1S -0.02668 -0.14077 -0.06395 -0.13391 0.02248 39 15 S 1S 0.00345 0.00130 -0.00213 0.00133 0.00012 40 1PX 0.43900 -0.01561 -0.00176 0.00247 0.00637 41 1PY 0.50909 -0.01618 -0.00053 -0.00465 0.00399 42 1PZ -0.12917 0.00693 -0.00720 0.00346 -0.00122 43 1D 0 0.04286 -0.00458 -0.00036 -0.00320 0.00104 44 1D+1 -0.10761 0.00470 -0.00080 -0.00157 -0.00316 45 1D-1 -0.05592 0.00241 -0.00067 -0.00018 -0.00124 46 1D+2 0.28102 -0.00974 -0.00250 -0.00360 0.00150 47 1D-2 -0.00618 0.00322 0.00142 0.00235 -0.00064 48 16 O 1S -0.14969 0.00297 0.00036 -0.00105 -0.00139 49 1PX 0.01771 0.00107 0.00013 -0.00416 -0.00195 50 1PY 0.31729 -0.01134 -0.00483 -0.00170 0.00284 51 1PZ 0.10795 -0.00695 0.00004 -0.00373 0.00133 52 17 O 1S 0.15812 -0.00578 0.00027 -0.00068 0.00162 53 1PX 0.28667 -0.01013 0.00170 -0.00321 0.00178 54 1PY -0.06266 0.00153 0.00043 0.00239 0.00030 55 1PZ -0.11586 0.00492 0.00153 -0.00109 -0.00272 56 18 H 1S -0.00019 0.10194 0.12552 -0.02203 -0.11601 57 19 H 1S 0.02312 0.13698 -0.04174 0.10561 -0.04333 41 42 43 44 45 V V V V V Eigenvalues -- 0.17960 0.18551 0.18987 0.20316 0.20569 1 1 C 1S 0.23057 -0.23836 -0.02670 0.42700 0.06743 2 1PX -0.23733 0.07516 -0.32289 -0.10378 0.08313 3 1PY -0.05816 -0.03048 0.10121 -0.14517 0.00509 4 1PZ 0.11938 -0.03283 0.16248 0.05422 -0.04146 5 2 C 1S -0.21016 0.10155 -0.25413 -0.21388 -0.00397 6 1PX -0.16735 0.13617 -0.11590 -0.29610 -0.01061 7 1PY -0.24502 -0.00458 -0.04279 -0.14128 0.14623 8 1PZ 0.08381 -0.08024 0.05388 0.14037 0.00500 9 3 C 1S 0.25417 -0.23558 -0.06436 -0.16249 -0.06891 10 1PX -0.17355 0.30993 0.16964 0.26811 -0.03715 11 1PY -0.19473 -0.02570 0.06490 0.08952 0.05187 12 1PZ 0.06416 -0.10122 -0.07199 -0.10058 0.03400 13 4 C 1S 0.29912 0.29058 -0.21806 0.05383 -0.04998 14 1PX -0.00109 -0.27650 0.17514 -0.09275 -0.16971 15 1PY 0.15240 0.15080 -0.14829 0.07437 -0.02411 16 1PZ -0.01978 0.08183 -0.05684 0.02200 0.10316 17 5 C 1S -0.21191 -0.19534 -0.24038 0.18070 0.14920 18 1PX 0.04230 -0.12121 -0.16030 0.11389 0.00451 19 1PY 0.23009 0.09343 0.08381 -0.00507 -0.25908 20 1PZ -0.01995 0.07710 0.07606 -0.05363 -0.00221 21 6 C 1S 0.13063 0.24342 0.00425 -0.24002 -0.23849 22 1PX -0.13607 -0.16671 -0.29638 0.00246 0.04978 23 1PY 0.14387 0.03163 0.10247 -0.04338 -0.07828 24 1PZ 0.06929 0.07795 0.15327 -0.00304 -0.02549 25 7 H 1S 0.09286 0.12586 0.08960 0.07477 0.29375 26 8 H 1S -0.01804 0.11530 0.35058 -0.31951 -0.11315 27 9 H 1S -0.12279 -0.06089 0.13432 -0.03566 0.13545 28 10 C 1S -0.18565 0.16220 0.04665 0.09853 -0.08881 29 1PX -0.25030 0.31488 0.16790 0.25161 0.11710 30 1PY -0.19749 0.05894 0.03568 0.12194 -0.19864 31 1PZ 0.05092 -0.16006 -0.08574 -0.10744 -0.14392 32 11 C 1S -0.20826 -0.27139 0.13964 0.01993 -0.16891 33 1PX -0.06382 -0.20814 0.21387 -0.16822 0.27469 34 1PY 0.22651 0.24719 -0.16913 0.02623 0.25472 35 1PZ -0.02683 0.08410 -0.10872 0.11732 -0.25950 36 12 H 1S -0.07093 0.09834 0.14135 -0.15464 0.11476 37 13 H 1S 0.00899 -0.03717 0.30064 0.20520 0.15281 38 14 H 1S -0.06497 0.01893 -0.01441 0.02364 -0.20625 39 15 S 1S 0.00258 -0.00054 -0.00254 -0.00129 -0.00104 40 1PX 0.01103 -0.01170 -0.00241 -0.00699 0.00188 41 1PY 0.00428 0.00235 -0.00247 -0.00009 -0.00169 42 1PZ 0.00066 -0.00612 -0.00187 -0.00092 -0.00314 43 1D 0 0.00353 0.00170 -0.00181 -0.00160 0.00078 44 1D+1 -0.00752 0.00579 0.00081 0.00512 -0.00552 45 1D-1 -0.00035 0.00371 0.00189 0.00167 0.00816 46 1D+2 0.00370 0.00327 -0.00205 0.00009 0.00224 47 1D-2 0.00479 0.00140 -0.00309 -0.00099 0.00118 48 16 O 1S -0.00193 0.00067 0.00046 0.00112 -0.00059 49 1PX 0.00911 0.01034 -0.00551 -0.00009 0.00513 50 1PY 0.00227 -0.00407 -0.00089 -0.00235 0.00040 51 1PZ 0.00458 0.00389 -0.00316 -0.00096 0.00102 52 17 O 1S 0.00144 -0.00179 -0.00005 -0.00106 -0.00018 53 1PX -0.00164 0.00061 0.00153 0.00075 -0.00098 54 1PY 0.00060 -0.00376 0.00010 -0.00129 -0.00072 55 1PZ -0.00508 0.00540 0.00059 0.00281 -0.00201 56 18 H 1S 0.18418 0.03723 0.08133 -0.20272 0.47981 57 19 H 1S -0.12973 -0.00341 0.02878 0.09234 -0.11125 46 47 48 49 50 V V V V V Eigenvalues -- 0.20985 0.21088 0.21237 0.21971 0.22124 1 1 C 1S 0.03712 0.05360 -0.18763 -0.18329 -0.07098 2 1PX -0.01435 0.01799 -0.20950 -0.14605 0.14699 3 1PY 0.06257 -0.06142 0.09929 0.22093 -0.26039 4 1PZ 0.00809 -0.00781 0.10673 0.07388 -0.07464 5 2 C 1S -0.18984 -0.16275 -0.10193 -0.05759 -0.13871 6 1PX 0.07655 0.03505 0.02552 0.13059 0.10546 7 1PY 0.12714 0.16329 0.09202 -0.11526 0.37741 8 1PZ -0.03896 -0.01991 -0.01774 -0.06503 -0.05099 9 3 C 1S 0.08178 0.10826 0.04191 0.06764 -0.07099 10 1PX -0.01386 -0.02034 -0.01127 0.06386 -0.06162 11 1PY -0.11332 0.01762 0.05120 -0.19876 -0.11791 12 1PZ -0.00458 0.01695 0.03403 -0.05491 0.02196 13 4 C 1S 0.16076 0.01194 0.03111 0.14925 0.10709 14 1PX -0.00547 0.00128 -0.01454 -0.11335 0.03904 15 1PY 0.11716 0.19696 0.08311 0.04740 -0.11546 16 1PZ -0.00999 -0.02763 -0.01580 0.05205 -0.01820 17 5 C 1S -0.22552 -0.11055 0.21155 0.24070 0.02704 18 1PX 0.06664 0.03035 0.15321 0.20992 0.04693 19 1PY -0.36890 -0.16865 0.03697 -0.02110 0.34311 20 1PZ -0.03249 -0.00788 -0.07534 -0.10646 -0.02615 21 6 C 1S -0.16381 -0.03234 -0.05047 -0.30308 0.07026 22 1PX 0.00271 0.00381 0.15521 0.00278 -0.27478 23 1PY 0.02042 -0.00309 -0.17953 -0.21031 -0.14419 24 1PZ -0.00171 -0.00469 -0.08010 -0.00210 0.13950 25 7 H 1S -0.13377 0.07418 0.37171 -0.26115 -0.13497 26 8 H 1S 0.01370 -0.08799 0.33336 0.33222 -0.19661 27 9 H 1S 0.27656 0.27236 0.16395 -0.03322 0.43546 28 10 C 1S 0.04391 -0.12420 -0.03382 -0.00779 0.09878 29 1PX -0.12131 -0.01989 0.06710 -0.09243 -0.08045 30 1PY 0.03228 -0.00667 -0.36858 0.27143 -0.01097 31 1PZ 0.08580 -0.01644 -0.15598 0.12491 0.06377 32 11 C 1S 0.18024 -0.39797 0.07384 -0.19082 0.03943 33 1PX -0.22290 -0.05666 -0.17457 -0.00114 0.01004 34 1PY 0.22776 -0.36519 -0.02684 0.08261 0.03929 35 1PZ 0.09908 0.11193 0.13718 -0.02715 -0.01144 36 12 H 1S 0.47435 0.19591 -0.20590 -0.19012 -0.29980 37 13 H 1S 0.10799 0.01949 -0.07523 0.25426 0.23899 38 14 H 1S -0.28172 0.61424 0.03701 0.06118 -0.05313 39 15 S 1S 0.00207 -0.00102 0.00141 -0.00001 0.00064 40 1PX 0.00073 0.00082 0.00555 -0.00313 -0.00134 41 1PY 0.00201 0.00050 0.00329 -0.00051 0.00201 42 1PZ 0.00317 -0.00187 0.00284 -0.00279 -0.00075 43 1D 0 -0.00279 0.00611 -0.00303 0.00560 0.00051 44 1D+1 0.00042 -0.00085 -0.00983 0.00729 0.00200 45 1D-1 -0.00663 0.00377 -0.00087 0.00006 -0.00423 46 1D+2 -0.00361 0.00544 -0.00174 0.00373 -0.00006 47 1D-2 0.00346 -0.00137 -0.00282 0.00503 -0.00040 48 16 O 1S 0.00111 -0.00293 -0.00076 0.00016 0.00059 49 1PX 0.00037 0.00220 0.00012 0.00441 0.00163 50 1PY -0.00193 0.00273 0.00187 -0.00121 -0.00089 51 1PZ 0.00214 -0.00151 0.00053 0.00195 0.00224 52 17 O 1S -0.00005 0.00013 0.00054 -0.00037 0.00031 53 1PX -0.00108 0.00002 -0.00074 -0.00007 0.00111 54 1PY 0.00079 -0.00072 -0.00132 0.00069 -0.00064 55 1PZ 0.00053 -0.00156 -0.00463 0.00314 0.00155 56 18 H 1S -0.27316 0.09980 -0.26653 0.16605 0.00422 57 19 H 1S -0.03825 0.07655 -0.32733 0.24078 -0.11200 51 52 53 54 55 V V V V V Eigenvalues -- 0.22270 0.23448 0.27917 0.28857 0.29447 1 1 C 1S -0.06595 0.06534 0.00019 0.00036 -0.00022 2 1PX 0.23154 -0.08296 -0.00006 -0.00026 0.00040 3 1PY 0.09723 0.01094 -0.00031 -0.00036 -0.00001 4 1PZ -0.11678 0.04226 -0.00020 0.00002 -0.00022 5 2 C 1S 0.33388 -0.08277 0.00020 -0.00010 0.00103 6 1PX 0.06570 -0.05634 -0.00080 -0.00074 0.00036 7 1PY -0.13553 -0.07494 0.00075 0.00016 0.00070 8 1PZ -0.03145 0.02729 -0.00008 0.00107 0.00105 9 3 C 1S 0.05843 -0.00866 -0.00185 -0.00228 0.00055 10 1PX -0.08187 0.18759 0.00114 0.00322 -0.00631 11 1PY 0.14047 0.10401 0.00015 0.00303 0.00239 12 1PZ 0.04732 -0.10254 0.00287 -0.00157 -0.00603 13 4 C 1S 0.00864 -0.08021 -0.00223 -0.00204 -0.00025 14 1PX 0.12101 -0.07233 -0.00175 0.00093 0.00183 15 1PY 0.11803 0.06419 -0.00301 -0.00012 0.00067 16 1PZ -0.07136 0.04250 -0.00465 0.00199 0.00197 17 5 C 1S -0.10995 0.05275 0.00039 0.00039 -0.00040 18 1PX 0.10469 -0.04251 -0.00055 -0.00100 -0.00022 19 1PY -0.00927 -0.06869 0.00024 -0.00008 -0.00009 20 1PZ -0.05261 0.02219 0.00129 0.00040 -0.00031 21 6 C 1S -0.27183 0.00651 0.00042 0.00034 0.00010 22 1PX -0.31715 0.09449 -0.00005 -0.00001 -0.00019 23 1PY -0.04138 0.02377 0.00024 0.00020 0.00008 24 1PZ 0.16103 -0.04819 -0.00025 -0.00047 0.00007 25 7 H 1S 0.05758 -0.41640 0.00568 -0.01262 0.00621 26 8 H 1S -0.06644 0.01773 -0.00022 -0.00017 -0.00007 27 9 H 1S -0.31925 0.00629 0.00024 0.00034 -0.00049 28 10 C 1S 0.05742 0.54533 -0.00341 0.01732 -0.02030 29 1PX -0.04589 -0.11420 0.00341 -0.00928 0.02669 30 1PY -0.21532 -0.16265 -0.00309 0.00270 -0.01686 31 1PZ -0.01200 0.14773 -0.00341 -0.01913 0.02448 32 11 C 1S 0.00421 -0.12342 -0.00464 0.00460 0.00629 33 1PX -0.07187 0.06151 0.01476 -0.00535 -0.00793 34 1PY -0.09847 -0.03988 -0.00269 -0.00345 0.00086 35 1PZ 0.06947 -0.04405 0.01292 -0.00483 -0.01079 36 12 H 1S 0.05415 0.02042 -0.00025 0.00008 0.00037 37 13 H 1S 0.48288 -0.08780 -0.00028 -0.00030 0.00004 38 14 H 1S 0.09723 0.08810 0.00019 -0.00038 -0.00108 39 15 S 1S 0.00193 0.00282 0.11294 0.00561 -0.07601 40 1PX 0.00204 -0.00958 -0.01148 0.01431 0.04413 41 1PY 0.00180 0.00690 0.00955 -0.00537 -0.05970 42 1PZ 0.00114 -0.00809 -0.00559 0.03864 -0.01706 43 1D 0 -0.00184 -0.00039 -0.23724 0.64343 0.67830 44 1D+1 -0.00426 0.01190 0.20084 -0.37893 0.48676 45 1D-1 -0.00348 -0.01587 -0.33945 0.44408 -0.48363 46 1D+2 -0.00154 0.00144 0.03689 -0.12861 0.08225 47 1D-2 -0.00130 -0.00417 0.81386 0.46282 -0.04793 48 16 O 1S -0.00088 -0.00093 -0.06121 -0.00508 0.05250 49 1PX 0.00046 0.00546 -0.02395 -0.02907 -0.06414 50 1PY 0.00085 -0.00381 0.21589 0.02950 -0.13563 51 1PZ 0.00090 0.00724 0.05363 -0.04853 0.02837 52 17 O 1S 0.00029 0.00079 -0.06246 -0.00405 0.04774 53 1PX -0.00027 0.00576 -0.19142 -0.04697 0.10269 54 1PY -0.00083 -0.00426 0.05409 0.02717 0.06272 55 1PZ -0.00098 0.00921 0.11655 -0.06755 -0.05689 56 18 H 1S -0.09787 0.16174 -0.00249 -0.00301 -0.00073 57 19 H 1S -0.23130 -0.52612 0.00038 -0.00585 0.00165 56 57 V V Eigenvalues -- 0.29981 0.33102 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 0.00061 12 1PZ 0.00375 -0.00009 13 4 C 1S 0.00031 0.00057 14 1PX 0.00268 0.00000 15 1PY 0.00078 0.00019 16 1PZ 0.00143 0.00105 17 5 C 1S -0.00068 -0.00004 18 1PX 0.00040 -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 0.00063 -0.00133 26 8 H 1S 0.00013 0.00000 27 9 H 1S 0.00011 -0.00003 28 10 C 1S -0.00290 0.00139 29 1PX -0.00340 -0.00028 30 1PY -0.01379 0.00132 31 1PZ 0.00654 -0.00044 32 11 C 1S 0.01046 0.00994 33 1PX -0.01695 -0.01439 34 1PY -0.00527 -0.00402 35 1PZ -0.01613 -0.01952 36 12 H 1S 0.00040 0.00031 37 13 H 1S 0.00015 0.00000 38 14 H 1S -0.00147 0.00099 39 15 S 1S -0.02178 0.01280 40 1PX 0.01510 -0.15756 41 1PY -0.00404 -0.14635 42 1PZ -0.00789 0.03559 43 1D 0 -0.05221 0.05488 44 1D+1 0.62887 -0.35421 45 1D-1 0.63314 -0.14050 46 1D+2 0.38483 0.82864 47 1D-2 0.09768 -0.00108 48 16 O 1S 0.01085 0.08301 49 1PX -0.06219 -0.13168 50 1PY -0.00961 -0.15490 51 1PZ -0.12552 0.01924 52 17 O 1S 0.01617 -0.10331 53 1PX 0.09208 -0.18487 54 1PY -0.01579 -0.14394 55 1PZ 0.11257 0.05084 56 18 H 1S -0.00116 0.00090 57 19 H 1S -0.00593 -0.00057 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10838 2 1PX 0.05071 0.99902 3 1PY -0.03946 -0.03976 1.00225 4 1PZ -0.02648 -0.03621 0.02006 0.94546 5 2 C 1S 0.31378 -0.43521 -0.14397 0.21742 1.11340 6 1PX 0.42422 -0.26098 -0.19440 0.57340 -0.02413 7 1PY 0.16772 -0.19687 0.04910 0.09493 -0.06221 8 1PZ -0.21143 0.57206 0.09317 0.59767 0.00725 9 3 C 1S -0.00141 0.01417 -0.00457 -0.00983 0.27352 10 1PX -0.00013 0.01926 0.00604 0.01978 0.31110 11 1PY 0.00147 -0.02117 0.00801 0.00462 -0.30225 12 1PZ 0.00280 0.01189 -0.00270 0.04191 -0.17763 13 4 C 1S -0.02494 0.00199 -0.01672 -0.01084 -0.01164 14 1PX -0.01486 -0.03114 -0.02138 -0.04752 0.00045 15 1PY 0.00873 -0.00781 -0.00799 0.01089 0.01700 16 1PZ 0.00858 -0.05162 0.01306 -0.10893 -0.00376 17 5 C 1S 0.00214 0.00681 -0.00438 -0.00043 -0.02110 18 1PX 0.00123 0.01051 -0.01576 0.00692 0.00477 19 1PY 0.01136 0.00983 0.01811 -0.00654 0.01341 20 1PZ -0.00038 0.01117 0.00798 0.02951 -0.00128 21 6 C 1S 0.26756 0.08657 0.46773 -0.04184 0.00140 22 1PX -0.10437 0.11444 -0.14769 0.12912 0.00897 23 1PY -0.46477 -0.14708 -0.63403 0.06943 0.00441 24 1PZ 0.05166 0.12793 0.07205 0.30405 -0.00269 25 7 H 1S -0.00611 0.00173 0.00146 -0.01837 0.04981 26 8 H 1S 0.57050 0.54127 -0.52097 -0.27340 -0.02009 27 9 H 1S -0.01507 0.01200 -0.00208 -0.00473 0.56826 28 10 C 1S 0.02298 -0.01816 -0.00853 0.03591 -0.02083 29 1PX 0.02794 -0.07583 -0.01305 -0.06658 -0.02583 30 1PY 0.00287 0.01099 -0.00093 0.03841 0.01989 31 1PZ -0.00742 -0.06903 0.00329 -0.15986 0.00926 32 11 C 1S 0.00402 0.00215 0.00040 0.00805 0.02066 33 1PX 0.00489 -0.01448 0.00185 -0.02811 0.02438 34 1PY -0.00632 -0.00584 -0.00328 -0.01558 -0.02179 35 1PZ -0.00156 -0.01731 -0.00088 -0.03701 0.00126 36 12 H 1S 0.04822 0.01132 0.07230 -0.00686 0.00789 37 13 H 1S -0.01802 -0.00066 -0.01972 0.00086 0.03949 38 14 H 1S -0.00145 -0.00085 0.00102 -0.00537 -0.00819 39 15 S 1S 0.00022 -0.01709 -0.00018 -0.03404 0.00229 40 1PX -0.00004 0.00157 -0.00027 0.00337 0.00417 41 1PY 0.00011 0.00443 0.00017 0.00992 -0.00260 42 1PZ -0.00124 0.02135 0.00013 0.03763 0.00742 43 1D 0 -0.00010 -0.00555 0.00007 -0.01160 0.00096 44 1D+1 -0.00015 0.00250 0.00011 0.00442 0.00131 45 1D-1 0.00011 -0.00668 -0.00008 -0.01312 0.00013 46 1D+2 0.00008 -0.00110 -0.00011 -0.00151 0.00031 47 1D-2 -0.00009 0.00302 -0.00011 0.00629 -0.00067 48 16 O 1S -0.00010 -0.00258 -0.00012 -0.00553 0.00119 49 1PX -0.00037 -0.01820 -0.00037 -0.03658 0.00200 50 1PY 0.00026 -0.00491 0.00005 -0.00944 0.00037 51 1PZ 0.00057 -0.02758 -0.00035 -0.05298 -0.00026 52 17 O 1S 0.00016 0.00104 -0.00007 0.00288 -0.00035 53 1PX 0.00071 0.00035 -0.00026 0.00363 -0.00348 54 1PY -0.00003 0.00191 -0.00009 0.00387 0.00086 55 1PZ 0.00075 -0.01867 -0.00021 -0.03481 -0.00402 56 18 H 1S -0.00227 0.00462 -0.00289 0.00943 0.00351 57 19 H 1S 0.00471 -0.00719 0.00015 -0.00020 -0.01888 6 7 8 9 10 6 1PX 1.01334 7 1PY 0.01869 1.07769 8 1PZ 0.03328 -0.01060 1.05536 9 3 C 1S -0.31522 0.32541 0.17401 1.08876 10 1PX -0.19626 0.32883 0.27174 0.01595 0.90551 11 1PY 0.32293 -0.22838 -0.17248 0.00352 0.00242 12 1PZ 0.29132 -0.18928 0.19615 0.01262 -0.04194 13 4 C 1S 0.01340 -0.02417 -0.00885 0.28289 0.10774 14 1PX 0.00787 0.01457 0.00882 -0.08575 0.12088 15 1PY -0.02287 0.03140 0.01560 -0.46575 -0.15445 16 1PZ 0.01263 -0.01387 0.01902 0.06583 0.14063 17 5 C 1S -0.00154 -0.01509 0.00094 -0.00899 -0.00540 18 1PX -0.07420 0.00828 -0.10982 0.01650 0.00432 19 1PY 0.00323 0.00656 -0.00250 0.01340 -0.00731 20 1PZ -0.10635 -0.00240 -0.23135 -0.00837 -0.01058 21 6 C 1S -0.00530 -0.01281 0.00327 -0.02467 -0.01573 22 1PX 0.00501 -0.00469 -0.01956 0.00946 -0.02152 23 1PY 0.02326 0.01955 -0.01123 0.01254 0.01530 24 1PZ -0.02075 0.00473 -0.02231 -0.01308 -0.05550 25 7 H 1S -0.05529 0.04032 0.00935 -0.00589 0.02337 26 8 H 1S -0.01659 -0.00987 0.00834 0.05056 0.04831 27 9 H 1S -0.16778 -0.77533 0.08105 -0.01412 -0.01811 28 10 C 1S 0.01760 0.00193 -0.00610 0.31391 -0.45801 29 1PX 0.01283 -0.02552 -0.02985 0.46208 -0.32959 30 1PY 0.00321 -0.00152 0.00606 0.16268 -0.25850 31 1PZ -0.02529 0.01292 -0.02870 -0.15328 0.43616 32 11 C 1S -0.02296 0.02401 0.00720 -0.01042 -0.00722 33 1PX -0.00969 0.02883 0.04586 -0.00586 0.02441 34 1PY 0.02819 -0.02096 0.00136 0.02077 0.02996 35 1PZ 0.02127 0.00347 0.04758 -0.01173 0.02956 36 12 H 1S -0.00001 0.00269 -0.00024 0.04041 0.01215 37 13 H 1S 0.04685 0.01826 -0.02255 0.00660 0.00547 38 14 H 1S 0.00885 -0.01159 -0.00471 0.05114 0.01682 39 15 S 1S 0.00203 0.00337 0.01258 -0.00579 0.04057 40 1PX 0.00795 0.00356 0.02633 0.01287 -0.03052 41 1PY -0.00872 -0.00361 -0.02658 0.00187 -0.00686 42 1PZ 0.01210 0.00525 0.04278 0.00515 -0.05124 43 1D 0 -0.00095 0.00086 0.00064 -0.00470 0.01820 44 1D+1 0.00230 0.00101 0.00761 -0.00050 -0.00943 45 1D-1 0.00011 0.00057 0.00111 -0.00155 0.01665 46 1D+2 0.00153 0.00008 0.00323 0.00374 -0.00753 47 1D-2 -0.00222 -0.00092 -0.00688 0.00161 -0.00639 48 16 O 1S 0.00261 0.00173 0.00892 -0.00249 0.00523 49 1PX 0.00062 0.00323 0.00797 -0.01263 0.04642 50 1PY 0.00217 0.00000 0.00523 0.00503 0.00821 51 1PZ -0.00100 0.00172 -0.00124 -0.00824 0.06189 52 17 O 1S 0.00004 -0.00055 -0.00142 0.00483 -0.00962 53 1PX -0.00511 -0.00368 -0.02051 0.01054 -0.00837 54 1PY 0.00449 0.00091 0.01112 0.00287 -0.01429 55 1PZ -0.00504 -0.00268 -0.01919 -0.00465 0.04993 56 18 H 1S -0.00319 0.00443 0.00124 -0.01517 -0.01395 57 19 H 1S 0.01331 -0.01600 -0.00694 -0.00500 0.01296 11 12 13 14 15 11 1PY 0.92934 12 1PZ 0.00571 0.87190 13 4 C 1S 0.46480 -0.02157 1.08698 14 1PX -0.13859 0.12735 0.01383 0.99507 15 1PY -0.61300 0.04368 -0.01133 0.00748 0.97834 16 1PZ 0.09126 0.34332 0.01259 0.04879 0.00804 17 5 C 1S -0.00963 -0.00362 0.27549 0.39477 0.11924 18 1PX 0.02282 0.00172 -0.40861 -0.40572 -0.16346 19 1PY 0.01665 0.00877 -0.14128 -0.17570 0.03791 20 1PZ -0.00921 -0.01207 0.22375 0.37795 0.08640 21 6 C 1S -0.00078 0.00936 -0.00228 -0.00302 -0.00119 22 1PX 0.00268 -0.05823 0.01680 0.00759 0.01448 23 1PY -0.02150 -0.00841 -0.00538 -0.01115 0.00448 24 1PZ -0.00701 -0.10305 -0.01017 -0.02697 -0.01133 25 7 H 1S 0.01160 0.04287 -0.01459 -0.00770 0.01758 26 8 H 1S -0.04607 -0.02877 0.00586 0.00546 -0.00079 27 9 H 1S 0.00344 0.01276 0.04010 -0.01191 -0.05780 28 10 C 1S -0.14886 0.11798 -0.01347 0.00571 0.01774 29 1PX -0.23898 0.51903 -0.01635 -0.00250 0.03188 30 1PY 0.05920 -0.02920 -0.02584 -0.00266 0.03149 31 1PZ 0.02547 0.54200 -0.00013 -0.01907 -0.00558 32 11 C 1S -0.01085 -0.01443 0.31521 -0.34722 0.33915 33 1PX -0.02210 0.04411 0.35077 -0.04635 0.37973 34 1PY 0.01625 0.01850 -0.35353 0.40474 -0.22658 35 1PZ -0.01709 0.05235 -0.11080 0.36956 -0.07656 36 12 H 1S 0.05804 -0.00042 -0.01692 -0.02679 0.00000 37 13 H 1S -0.00030 -0.00452 0.05014 0.06146 0.01789 38 14 H 1S 0.06802 0.00625 -0.01223 0.01810 -0.00819 39 15 S 1S -0.00689 0.08086 -0.00045 0.00495 0.00349 40 1PX 0.00568 -0.03291 -0.00315 0.03340 -0.00256 41 1PY 0.00481 -0.01007 0.00535 -0.06323 -0.00590 42 1PZ 0.01121 -0.09941 -0.00280 0.04866 0.00815 43 1D 0 -0.00205 0.02831 0.00031 0.00072 0.00236 44 1D+1 0.00228 -0.01619 -0.00027 0.00907 0.00258 45 1D-1 -0.00355 0.03197 -0.00044 0.01136 0.00197 46 1D+2 0.00021 -0.00269 -0.00299 0.01284 -0.00141 47 1D-2 0.00177 -0.01128 -0.00294 -0.00679 -0.00463 48 16 O 1S -0.00200 0.00707 -0.00130 0.03021 0.00658 49 1PX -0.00577 0.08112 -0.00840 0.01027 0.00012 50 1PY -0.00238 0.02252 0.00748 0.00631 0.00745 51 1PZ -0.01371 0.12223 -0.00100 0.02391 0.00517 52 17 O 1S 0.00105 -0.00946 0.00018 -0.00233 -0.00203 53 1PX -0.00160 0.00379 0.00153 -0.02394 -0.00526 54 1PY 0.00034 -0.02322 -0.00203 0.02959 -0.00093 55 1PZ -0.01088 0.09532 0.00028 -0.02538 -0.00129 56 18 H 1S -0.01750 -0.02008 -0.01392 0.01196 -0.02411 57 19 H 1S -0.01676 0.00697 0.05045 -0.01589 -0.06755 16 17 18 19 20 16 1PZ 1.08229 17 5 C 1S -0.22018 1.10995 18 1PX 0.40138 0.00839 0.96133 19 1PY 0.09714 0.06829 0.01263 1.05514 20 1PZ 0.13242 -0.00672 -0.00563 -0.00502 0.94331 21 6 C 1S 0.00454 0.31371 0.31884 -0.35375 -0.16204 22 1PX -0.03160 -0.33572 -0.03087 0.32930 0.46650 23 1PY 0.00796 0.33878 0.32723 -0.22872 -0.16836 24 1PZ -0.03192 0.17333 0.46879 -0.16639 0.64877 25 7 H 1S -0.02796 0.00436 -0.00361 -0.00291 0.00742 26 8 H 1S -0.00375 0.03964 0.03435 -0.03879 -0.01775 27 9 H 1S 0.00998 0.00865 -0.00228 -0.00357 0.00045 28 10 C 1S -0.00491 0.01972 -0.03067 -0.01140 0.00673 29 1PX -0.02561 0.03155 -0.02784 -0.01582 0.05163 30 1PY 0.00481 0.01061 -0.01933 -0.00365 -0.00580 31 1PZ -0.04582 -0.00118 0.02718 0.00030 0.05051 32 11 C 1S 0.10126 -0.01892 0.00665 -0.01132 -0.01188 33 1PX 0.46176 -0.02093 0.02552 0.00897 0.01920 34 1PY -0.01872 -0.00712 -0.00383 -0.00565 0.01952 35 1PZ 0.56373 0.01320 0.00920 -0.00502 0.04315 36 12 H 1S 0.01404 0.56937 0.14317 0.78279 -0.07454 37 13 H 1S -0.03537 -0.01779 -0.00424 0.01425 0.00139 38 14 H 1S -0.01443 -0.01832 0.01956 0.00815 -0.00378 39 15 S 1S 0.01328 0.00225 0.00700 -0.00106 0.02186 40 1PX 0.06002 0.00210 -0.00214 -0.00129 0.00410 41 1PY -0.10728 -0.00004 -0.00341 0.00033 -0.00861 42 1PZ 0.09297 -0.00213 -0.00706 0.00002 -0.01967 43 1D 0 0.00236 0.00044 0.00316 -0.00006 0.00750 44 1D+1 0.01889 -0.00038 0.00044 0.00013 -0.00042 45 1D-1 0.01969 0.00065 0.00301 -0.00029 0.00860 46 1D+2 0.01962 0.00112 0.00079 -0.00046 0.00543 47 1D-2 -0.01795 0.00042 -0.00277 -0.00022 -0.00396 48 16 O 1S 0.05923 0.00088 0.00226 -0.00061 0.00892 49 1PX 0.02292 0.00588 0.00892 -0.00275 0.03820 50 1PY 0.02027 -0.00018 0.00363 0.00030 0.00693 51 1PZ 0.04784 0.00504 0.01360 -0.00154 0.04363 52 17 O 1S -0.00449 0.00037 -0.00119 -0.00015 -0.00110 53 1PX -0.04485 0.00054 -0.00365 -0.00003 -0.00594 54 1PY 0.05045 0.00028 0.00055 -0.00028 0.00290 55 1PZ -0.04872 0.00136 0.00591 -0.00022 0.01556 56 18 H 1S -0.00600 0.05163 -0.06511 -0.01260 0.02042 57 19 H 1S 0.00889 -0.00590 0.00926 0.00446 -0.00346 21 22 23 24 25 21 6 C 1S 1.10553 22 1PX 0.06157 1.06684 23 1PY 0.01330 0.01786 0.98729 24 1PZ -0.03206 -0.00194 -0.01008 1.06151 25 7 H 1S -0.00204 0.00703 0.00241 0.01099 0.82145 26 8 H 1S -0.01998 0.00604 0.02577 -0.00273 0.01036 27 9 H 1S 0.04762 -0.01751 -0.07092 0.00732 0.00380 28 10 C 1S 0.00416 -0.00139 0.00036 0.00105 0.55014 29 1PX 0.00683 0.00451 -0.00266 0.01219 -0.45212 30 1PY 0.00385 -0.00328 -0.00126 -0.00159 0.46095 31 1PZ -0.00304 0.01424 0.00056 0.02280 0.47597 32 11 C 1S 0.02354 -0.01661 0.02232 0.02480 0.00272 33 1PX 0.02281 -0.06897 0.02363 -0.08818 -0.01559 34 1PY -0.01521 -0.00300 -0.01584 -0.04643 -0.01665 35 1PZ -0.00742 -0.07021 -0.00562 -0.15374 -0.01262 36 12 H 1S -0.01842 0.01466 -0.01097 -0.00790 -0.00294 37 13 H 1S 0.57190 0.68593 0.20690 -0.34802 0.00082 38 14 H 1S 0.00406 -0.00404 0.00159 0.00334 -0.00042 39 15 S 1S -0.00020 -0.00348 0.00037 -0.00739 0.00039 40 1PX -0.00013 -0.01495 0.00020 -0.03004 0.00780 41 1PY 0.00005 0.02067 -0.00066 0.04105 0.00672 42 1PZ 0.00052 -0.02223 0.00115 -0.04185 0.06626 43 1D 0 -0.00007 0.00025 0.00009 0.00036 0.00873 44 1D+1 0.00014 -0.00417 0.00026 -0.00771 0.01163 45 1D-1 -0.00002 -0.00334 0.00008 -0.00693 -0.00953 46 1D+2 -0.00009 -0.00374 -0.00015 -0.00788 0.00066 47 1D-2 -0.00021 0.00368 -0.00037 0.00664 0.00095 48 16 O 1S 0.00019 -0.01035 0.00044 -0.02030 -0.00354 49 1PX -0.00069 -0.00621 -0.00024 -0.01408 -0.01256 50 1PY 0.00040 -0.00354 0.00040 -0.00629 0.00384 51 1PZ -0.00038 -0.00666 -0.00011 -0.01523 -0.03783 52 17 O 1S 0.00000 0.00053 -0.00016 0.00092 0.00002 53 1PX 0.00010 0.01046 -0.00068 0.02035 -0.00954 54 1PY -0.00008 -0.01073 0.00008 -0.02153 -0.00262 55 1PZ -0.00018 0.01220 -0.00050 0.02312 -0.02631 56 18 H 1S -0.00793 0.00977 -0.00750 -0.00518 0.04288 57 19 H 1S -0.00131 0.00104 -0.00156 -0.00063 0.01840 26 27 28 29 30 26 8 H 1S 0.85873 27 9 H 1S -0.01474 0.83942 28 10 C 1S -0.00759 -0.00999 1.12854 29 1PX -0.01229 -0.01205 -0.06686 1.08295 30 1PY -0.00105 -0.00586 -0.01290 -0.04001 1.17441 31 1PZ 0.00396 -0.00368 -0.00982 0.03893 0.00714 32 11 C 1S 0.00550 -0.00654 -0.02338 0.01420 -0.02089 33 1PX 0.00661 -0.00778 0.03057 -0.09530 0.04449 34 1PY -0.00398 0.00674 0.01841 -0.03109 0.01606 35 1PZ 0.00052 -0.00233 0.02294 -0.10866 0.04718 36 12 H 1S -0.01430 0.01116 -0.00775 -0.01133 -0.00586 37 13 H 1S -0.01126 -0.01187 0.00514 0.00773 0.00118 38 14 H 1S -0.00081 0.00930 0.00842 -0.00565 0.00553 39 15 S 1S 0.00057 -0.00061 0.00961 -0.04396 0.02679 40 1PX 0.00078 0.00107 0.06328 -0.09445 0.06357 41 1PY -0.00089 0.00017 -0.04587 0.09164 -0.02135 42 1PZ 0.00190 0.00151 0.09598 -0.17304 0.09987 43 1D 0 0.00020 -0.00021 -0.00086 -0.00663 0.00880 44 1D+1 0.00030 0.00025 0.02116 -0.03374 0.02327 45 1D-1 0.00008 -0.00053 -0.01115 0.01283 -0.00347 46 1D+2 -0.00004 0.00000 0.00798 -0.01003 0.01663 47 1D-2 -0.00021 0.00017 -0.01162 0.02496 -0.01052 48 16 O 1S 0.00041 -0.00046 0.00577 -0.01835 0.00157 49 1PX 0.00061 -0.00116 -0.01793 0.01104 -0.00047 50 1PY 0.00003 -0.00015 0.01490 -0.02993 0.02560 51 1PZ -0.00014 -0.00226 -0.03512 0.03468 -0.02293 52 17 O 1S -0.00019 0.00014 -0.00024 0.00369 0.00189 53 1PX -0.00115 -0.00025 -0.02978 0.05045 -0.02364 54 1PY 0.00021 0.00007 0.02018 -0.02674 0.00503 55 1PZ -0.00103 -0.00146 -0.05174 0.06767 -0.04616 56 18 H 1S 0.00041 -0.00247 0.00305 0.00264 0.01362 57 19 H 1S -0.00414 0.01838 0.54952 -0.16687 -0.79250 31 32 33 34 35 31 1PZ 1.15756 32 11 C 1S 0.01119 1.13750 33 1PX -0.13515 -0.02480 0.96639 34 1PY -0.05906 0.04819 0.02249 1.06767 35 1PZ -0.22856 0.03909 -0.13261 -0.06527 0.91749 36 12 H 1S 0.00075 -0.01189 -0.00805 0.01020 -0.00325 37 13 H 1S 0.00003 -0.00659 -0.00744 0.00555 0.00347 38 14 H 1S 0.00087 0.55478 0.11427 0.77347 -0.21996 39 15 S 1S -0.07125 0.01088 -0.05903 -0.02216 -0.08669 40 1PX -0.18031 -0.00327 0.00487 0.00301 0.00869 41 1PY 0.14927 0.02831 -0.01470 -0.00229 -0.00497 42 1PZ -0.21174 -0.02220 0.06379 0.02527 0.05772 43 1D 0 0.01043 0.00168 -0.02180 -0.01062 -0.03036 44 1D+1 -0.04186 -0.00390 0.00339 0.00064 -0.00279 45 1D-1 0.00931 -0.00314 -0.01663 -0.00767 -0.03185 46 1D+2 -0.02838 -0.00206 -0.00996 -0.00415 -0.01052 47 1D-2 0.04109 0.00208 0.01254 0.00754 0.02400 48 16 O 1S -0.03313 -0.00928 -0.02949 -0.01450 -0.04747 49 1PX 0.01855 0.03931 -0.11980 -0.05407 -0.16415 50 1PY -0.04543 0.02074 -0.06998 -0.01278 -0.08646 51 1PZ 0.00741 0.02603 -0.15486 -0.06286 -0.20595 52 17 O 1S -0.00689 0.00165 0.00293 0.00131 0.00812 53 1PX 0.05410 0.00516 0.00614 0.00187 0.01964 54 1PY -0.06221 -0.00992 0.00808 0.00191 0.00763 55 1PZ 0.08039 0.00804 -0.04003 -0.01699 -0.05007 56 18 H 1S 0.00393 0.55930 -0.61332 -0.16733 0.49698 57 19 H 1S -0.00515 0.00983 -0.01074 -0.00590 -0.00547 36 37 38 39 40 36 12 H 1S 0.85669 37 13 H 1S -0.01429 0.84552 38 14 H 1S 0.01977 -0.00372 0.85224 39 15 S 1S -0.00058 0.00056 0.00535 1.88050 40 1PX -0.00020 0.00063 0.00480 0.14690 0.80204 41 1PY 0.00096 -0.00021 0.01384 -0.16441 -0.06077 42 1PZ -0.00094 -0.00068 0.00757 -0.15683 -0.03568 43 1D 0 -0.00022 0.00006 -0.00338 0.09423 0.07393 44 1D+1 -0.00020 -0.00016 0.00051 0.02701 0.06195 45 1D-1 -0.00035 0.00020 -0.00067 0.03312 0.02103 46 1D+2 -0.00003 0.00031 -0.00229 -0.00505 -0.07132 47 1D-2 0.00038 0.00016 0.00415 -0.15346 -0.05439 48 16 O 1S -0.00051 0.00020 0.00145 0.05189 0.10923 49 1PX 0.00018 0.00140 0.00822 -0.13723 0.39214 50 1PY -0.00042 -0.00012 0.00553 -0.14131 -0.29701 51 1PZ -0.00091 0.00113 0.00529 0.03045 0.02141 52 17 O 1S 0.00015 0.00011 0.00080 0.06717 -0.32787 53 1PX 0.00049 0.00014 -0.00047 0.14883 -0.46129 54 1PY -0.00002 0.00020 -0.00379 0.13384 -0.38074 55 1PZ 0.00001 0.00037 -0.00340 -0.00655 0.37178 56 18 H 1S 0.00435 0.01087 -0.00802 0.00505 -0.00540 57 19 H 1S 0.00903 -0.00016 0.00396 0.00030 0.00337 41 42 43 44 45 41 1PY 0.82765 42 1PZ 0.03405 0.81838 43 1D 0 -0.08242 -0.02220 0.07277 44 1D+1 -0.01705 -0.05478 0.00430 0.05371 45 1D-1 0.01230 0.01416 0.00918 0.03958 0.04769 46 1D+2 -0.06764 0.01415 0.00037 -0.01440 0.00164 47 1D-2 0.06055 0.07149 -0.11013 -0.02980 -0.03315 48 16 O 1S 0.32585 0.03468 -0.06598 -0.00547 -0.01069 49 1PX -0.41332 -0.00057 -0.00844 -0.04427 -0.01414 50 1PY -0.57085 -0.13845 0.20344 0.01410 0.01271 51 1PZ -0.04576 0.57890 0.00873 0.15396 0.23784 52 17 O 1S -0.10314 0.11871 -0.05294 -0.04552 -0.02384 53 1PX -0.25011 0.42666 -0.12546 -0.17341 -0.13328 54 1PY 0.42827 0.15153 0.04253 -0.07164 0.02728 55 1PZ 0.08189 0.46764 0.19201 -0.16056 -0.09076 56 18 H 1S 0.03019 -0.01892 0.00078 -0.00525 -0.00657 57 19 H 1S -0.01816 0.00542 -0.00589 -0.00118 -0.00447 46 47 48 49 50 46 1D+2 0.09633 47 1D-2 -0.00365 0.20284 48 16 O 1S -0.05014 0.09101 1.88484 49 1PX 0.27382 0.13282 0.08244 1.62245 50 1PY 0.06464 -0.35158 0.21813 -0.14138 1.50549 51 1PZ -0.01044 -0.05052 -0.01625 -0.05351 0.01896 52 17 O 1S 0.04772 0.08510 0.04255 0.06757 -0.07502 53 1PX 0.03613 0.30138 0.06488 0.06182 -0.06682 54 1PY 0.27651 -0.17047 -0.07693 0.26400 0.10468 55 1PZ -0.09564 -0.17824 -0.05427 -0.08061 0.11901 56 18 H 1S -0.00331 0.00362 -0.00457 -0.00092 0.01000 57 19 H 1S -0.00687 0.00008 0.00501 -0.00715 -0.01421 51 52 53 54 55 51 1PZ 1.62595 52 17 O 1S -0.04432 1.87490 53 1PX -0.16103 -0.23090 1.49496 54 1PY -0.05416 -0.09836 -0.12709 1.62544 55 1PZ -0.22073 0.07409 0.02043 0.02692 1.63779 56 18 H 1S 0.01227 0.00241 0.01063 -0.00880 0.01090 57 19 H 1S -0.00058 0.00019 -0.00189 0.00628 -0.00004 56 57 56 18 H 1S 0.85243 57 19 H 1S 0.00050 0.82333 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10838 2 1PX 0.00000 0.99902 3 1PY 0.00000 0.00000 1.00225 4 1PZ 0.00000 0.00000 0.00000 0.94546 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1.07769 8 1PZ 0.00000 0.00000 1.05536 9 3 C 1S 0.00000 0.00000 0.00000 1.08876 10 1PX 0.00000 0.00000 0.00000 0.00000 0.90551 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 0.87190 13 4 C 1S 0.00000 0.00000 1.08698 14 1PX 0.00000 0.00000 0.00000 0.99507 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97834 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1.08229 17 5 C 1S 0.00000 1.10995 18 1PX 0.00000 0.00000 0.96133 19 1PY 0.00000 0.00000 0.00000 1.05514 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1.10553 22 1PX 0.00000 1.06684 23 1PY 0.00000 0.00000 0.98729 24 1PZ 0.00000 0.00000 0.00000 1.06151 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.82145 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 0.85873 27 9 H 1S 0.00000 0.83942 28 10 C 1S 0.00000 0.00000 1.12854 29 1PX 0.00000 0.00000 0.00000 1.08295 30 1PY 0.00000 0.00000 0.00000 0.00000 1.17441 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1PZ 1.15756 32 11 C 1S 0.00000 1.13750 33 1PX 0.00000 0.00000 0.96639 34 1PY 0.00000 0.00000 0.00000 1.06767 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.91749 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 12 H 1S 0.85669 37 13 H 1S 0.00000 0.84552 38 14 H 1S 0.00000 0.00000 0.85224 39 15 S 1S 0.00000 0.00000 0.00000 1.88050 40 1PX 0.00000 0.00000 0.00000 0.00000 0.80204 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1PY 0.82765 42 1PZ 0.00000 0.81838 43 1D 0 0.00000 0.00000 0.07277 44 1D+1 0.00000 0.00000 0.00000 0.05371 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.04769 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1D+2 0.09633 47 1D-2 0.00000 0.20284 48 16 O 1S 0.00000 0.00000 1.88484 49 1PX 0.00000 0.00000 0.00000 1.62245 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50549 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1PZ 1.62595 52 17 O 1S 0.00000 1.87490 53 1PX 0.00000 0.00000 1.49496 54 1PY 0.00000 0.00000 0.00000 1.62544 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63779 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 0.85243 57 19 H 1S 0.00000 0.82333 Gross orbital populations: 1 1 1 C 1S 1.10838 2 1PX 0.99902 3 1PY 1.00225 4 1PZ 0.94546 5 2 C 1S 1.11340 6 1PX 1.01334 7 1PY 1.07769 8 1PZ 1.05536 9 3 C 1S 1.08876 10 1PX 0.90551 11 1PY 0.92934 12 1PZ 0.87190 13 4 C 1S 1.08698 14 1PX 0.99507 15 1PY 0.97834 16 1PZ 1.08229 17 5 C 1S 1.10995 18 1PX 0.96133 19 1PY 1.05514 20 1PZ 0.94331 21 6 C 1S 1.10553 22 1PX 1.06684 23 1PY 0.98729 24 1PZ 1.06151 25 7 H 1S 0.82145 26 8 H 1S 0.85873 27 9 H 1S 0.83942 28 10 C 1S 1.12854 29 1PX 1.08295 30 1PY 1.17441 31 1PZ 1.15756 32 11 C 1S 1.13750 33 1PX 0.96639 34 1PY 1.06767 35 1PZ 0.91749 36 12 H 1S 0.85669 37 13 H 1S 0.84552 38 14 H 1S 0.85224 39 15 S 1S 1.88050 40 1PX 0.80204 41 1PY 0.82765 42 1PZ 0.81838 43 1D 0 0.07277 44 1D+1 0.05371 45 1D-1 0.04769 46 1D+2 0.09633 47 1D-2 0.20284 48 16 O 1S 1.88484 49 1PX 1.62245 50 1PY 1.50549 51 1PZ 1.62595 52 17 O 1S 1.87490 53 1PX 1.49496 54 1PY 1.62544 55 1PZ 1.63779 56 18 H 1S 0.85243 57 19 H 1S 0.82333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055104 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259795 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795502 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142668 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069735 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221175 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 0.821446 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858734 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839418 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543458 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089046 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856686 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845518 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852237 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801906 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638723 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633090 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852432 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823326 Mulliken charges: 1 1 C -0.055104 2 C -0.259795 3 C 0.204498 4 C -0.142668 5 C -0.069735 6 C -0.221175 7 H 0.178554 8 H 0.141266 9 H 0.160582 10 C -0.543458 11 C -0.089046 12 H 0.143314 13 H 0.154482 14 H 0.147763 15 S 1.198094 16 O -0.638723 17 O -0.633090 18 H 0.147568 19 H 0.176674 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086162 2 C -0.099213 3 C 0.204498 4 C -0.142668 5 C 0.073579 6 C -0.066693 10 C -0.188231 11 C 0.206285 15 S 1.198094 16 O -0.638723 17 O -0.633090 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8180 Y= 0.5594 Z= -0.3811 Tot= 2.8981 N-N= 3.373138233607D+02 E-N=-6.031447269076D+02 KE=-3.430464215995D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168744 -0.903593 2 O -1.101668 -1.079785 3 O -1.080574 -0.893132 4 O -1.018436 -1.014052 5 O -0.992408 -1.003324 6 O -0.905661 -0.908843 7 O -0.848895 -0.859801 8 O -0.775883 -0.777235 9 O -0.747688 -0.660335 10 O -0.716786 -0.679491 11 O -0.636846 -0.621374 12 O -0.613521 -0.578989 13 O -0.593739 -0.609625 14 O -0.561429 -0.453638 15 O -0.544907 -0.420596 16 O -0.540181 -0.425887 17 O -0.531503 -0.525534 18 O -0.518622 -0.427137 19 O -0.513099 -0.530771 20 O -0.496812 -0.469557 21 O -0.481655 -0.445765 22 O -0.457793 -0.442615 23 O -0.443701 -0.332552 24 O -0.436204 -0.436595 25 O -0.427630 -0.277593 26 O -0.401397 -0.384050 27 O -0.380370 -0.366189 28 O -0.343888 -0.288660 29 O -0.312824 -0.335604 30 V -0.038794 -0.289069 31 V -0.013160 -0.177899 32 V 0.022804 -0.163385 33 V 0.030636 -0.239122 34 V 0.040736 -0.195761 35 V 0.088668 -0.205657 36 V 0.100897 -0.069117 37 V 0.138660 -0.214486 38 V 0.140131 -0.210248 39 V 0.156088 -0.225779 40 V 0.165508 -0.197085 41 V 0.179596 -0.216256 42 V 0.185512 -0.207813 43 V 0.189872 -0.214374 44 V 0.203162 -0.217381 45 V 0.205690 -0.239018 46 V 0.209849 -0.244623 47 V 0.210880 -0.255820 48 V 0.212374 -0.238436 49 V 0.219709 -0.221964 50 V 0.221245 -0.212574 51 V 0.222702 -0.224488 52 V 0.234477 -0.256057 53 V 0.279167 -0.063801 54 V 0.288575 -0.119635 55 V 0.294466 -0.095730 56 V 0.299812 -0.102746 57 V 0.331020 -0.035804 Total kinetic energy from orbitals=-3.430464215995D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RPM6|ZDO|C8H8O2S1|MW4015|16-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,2.7333978322, -1.1031017641,-0.4728746146|C,1.5875903582,-1.5447459529,0.0981845758| C,0.5943373246,-0.618761599,0.6374449621|C,0.8745037786,0.8092516314,0 .5278851494|C,2.1124622101,1.2197868619,-0.1253218756|C,3.0047417291,0 .3142522075,-0.5918647997|H,-1.2367180659,-0.5261735855,1.7859779642|H ,3.4817124327,-1.7955470516,-0.8588751767|H,1.3743863937,-2.608752879, 0.1925490415|C,-0.6145412053,-1.0815291365,1.0918222539|C,-0.066488216 6,1.7403910631,0.8828624455|H,2.2943753059,2.2915942746,-0.2126510622| H,3.9365530589,0.6168351835,-1.0642965778|H,0.0274827163,2.7860179069, 0.6137612778|S,-1.98306648,-0.19586233,-0.6004375089|O,-1.4772906457,1 .1654394271,-0.5288300231|O,-3.2462651816,-0.703506992,-0.1698201982|H ,-0.8866625529,1.5442531056,1.5638638143|H,-0.8574817922,-2.1365093712 ,1.0948453524||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037277|RMSD=7 .782e-009|RMSF=9.910e-006|Dipole=1.1051815,0.2379457,-0.148426|PG=C01 [X(C8H8O2S1)]||@ SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 19:54:49 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: "H:\y3com\e3\1exoTSPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7333978322,-1.1031017641,-0.4728746146 C,0,1.5875903582,-1.5447459529,0.0981845758 C,0,0.5943373246,-0.618761599,0.6374449621 C,0,0.8745037786,0.8092516314,0.5278851494 C,0,2.1124622101,1.2197868619,-0.1253218756 C,0,3.0047417291,0.3142522075,-0.5918647997 H,0,-1.2367180659,-0.5261735855,1.7859779642 H,0,3.4817124327,-1.7955470516,-0.8588751767 H,0,1.3743863937,-2.608752879,0.1925490415 C,0,-0.6145412053,-1.0815291365,1.0918222539 C,0,-0.0664882166,1.7403910631,0.8828624455 H,0,2.2943753059,2.2915942746,-0.2126510622 H,0,3.9365530589,0.6168351835,-1.0642965778 H,0,0.0274827163,2.7860179069,0.6137612778 S,0,-1.98306648,-0.19586233,-0.6004375089 O,0,-1.4772906457,1.1654394271,-0.5288300231 O,0,-3.2462651816,-0.703506992,-0.1698201982 H,0,-0.8866625529,1.5442531056,1.5638638143 H,0,-0.8574817922,-2.1365093712,1.0948453524 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(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3706 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.077 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.454 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8247 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5291 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6461 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6087 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3786 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.003 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5119 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4972 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6091 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1607 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.8995 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4941 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6871 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0003 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3094 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1827 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9397 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8775 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9915 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.8296 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6108 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.115 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 95.8688 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 124.0063 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 99.0448 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3399 calculate D2E/DX2 analytically ! ! A27 A(16,11,18) 82.1236 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.7372 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 121.9334 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1532 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9859 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8969 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0642 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2789 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6098 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7694 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.342 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5728 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.593 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4543 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5255 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8104 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1864 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1274 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2486 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.8296 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 1.9317 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.4407 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 174.6613 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6951 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.944 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.1032 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.5358 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.388 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -61.8451 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 22.5983 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.8104 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 110.3533 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.2033 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1706 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9452 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4959 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3883 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 56.6521 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) -179.464 calculate D2E/DX2 analytically ! ! D37 D(18,11,16,15) -66.9461 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) 104.2887 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 2.733398 -1.103102 -0.472875 2 6 0 1.587590 -1.544746 0.098185 3 6 0 0.594337 -0.618762 0.637445 4 6 0 0.874504 0.809252 0.527885 5 6 0 2.112462 1.219787 -0.125322 6 6 0 3.004742 0.314252 -0.591865 7 1 0 -1.236718 -0.526174 1.785978 8 1 0 3.481712 -1.795547 -0.858875 9 1 0 1.374386 -2.608753 0.192549 10 6 0 -0.614541 -1.081529 1.091822 11 6 0 -0.066488 1.740391 0.882862 12 1 0 2.294375 2.291594 -0.212651 13 1 0 3.936553 0.616835 -1.064297 14 1 0 0.027483 2.786018 0.613761 15 16 0 -1.983066 -0.195862 -0.600438 16 8 0 -1.477291 1.165439 -0.528830 17 8 0 -3.246265 -0.703507 -0.169820 18 1 0 -0.886663 1.544253 1.563864 19 1 0 -0.857482 -2.136509 1.094845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354265 0.000000 3 C 2.458246 1.461096 0.000000 4 C 2.848526 2.496886 1.459355 0.000000 5 C 2.429437 2.822780 2.503353 1.458684 0.000000 6 C 1.447991 2.437285 2.862126 2.456986 1.354185 7 H 4.604029 3.444249 2.163438 2.797037 4.233019 8 H 1.090161 2.136952 3.458429 3.937717 3.391929 9 H 2.134640 1.089253 2.183226 3.470603 3.911971 10 C 3.695597 2.459933 1.371860 2.471909 3.770152 11 C 4.214598 3.760827 2.462219 1.370582 2.456683 12 H 3.432844 3.913268 3.476056 2.182148 1.090637 13 H 2.180721 3.397267 3.948801 3.456619 2.138348 14 H 4.860865 4.631983 3.451725 2.152307 2.710436 15 S 4.804622 3.880354 2.890365 3.232503 4.359261 16 O 4.783232 4.139052 2.972409 2.602778 3.612769 17 O 6.000657 4.913824 3.925441 4.444769 5.693593 18 H 4.925609 4.220433 2.780332 2.171448 3.457365 19 H 4.052171 2.705900 2.149547 3.463918 4.644793 6 7 8 9 10 6 C 0.000000 7 H 4.934616 0.000000 8 H 2.179461 5.556091 0.000000 9 H 3.437633 3.700543 2.491510 0.000000 10 C 4.228737 1.085070 4.592857 2.664008 0.000000 11 C 3.693392 2.705988 5.303417 4.633326 2.882232 12 H 2.135019 4.939935 4.304892 5.002396 4.641272 13 H 1.087668 6.016084 2.463466 4.306829 5.314673 14 H 4.053052 3.734020 5.923774 5.576300 3.949514 15 S 5.013833 2.522126 5.699964 4.209912 2.349683 16 O 4.562577 2.877111 5.785161 4.785079 2.901675 17 O 6.347365 2.809782 6.850769 5.011157 2.942892 18 H 4.615528 2.111526 6.008879 4.923444 2.681717 19 H 4.875243 1.792949 4.770942 2.453240 1.082595 11 12 13 14 15 11 C 0.000000 12 H 2.660386 0.000000 13 H 4.591094 2.495369 0.000000 14 H 1.083781 2.462969 4.775151 0.000000 15 S 3.102020 4.963298 5.993124 3.795813 0.000000 16 O 2.076971 3.948881 5.467851 2.489203 1.453987 17 O 4.146295 6.298505 7.357735 4.848527 1.427867 18 H 1.083937 3.719345 5.570524 1.811170 2.985683 19 H 3.962444 5.590336 5.935113 5.024528 2.811945 16 17 18 19 16 O 0.000000 17 O 2.598292 0.000000 18 H 2.207195 3.691316 0.000000 19 H 3.731401 3.059275 3.710639 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 2.719106 -1.138991 -0.451371 2 6 0 1.566155 -1.555215 0.124383 3 6 0 0.584879 -0.606771 0.646258 4 6 0 0.885146 0.815214 0.513913 5 6 0 2.129963 1.197705 -0.143270 6 6 0 3.010421 0.272306 -0.592989 7 1 0 -1.246912 -0.469872 1.789177 8 1 0 3.458431 -1.848025 -0.824361 9 1 0 1.337950 -2.614460 0.235714 10 6 0 -0.631208 -1.045152 1.105556 11 6 0 -0.043448 1.765059 0.851557 12 1 0 2.326976 2.265300 -0.247761 13 1 0 3.947269 0.554097 -1.068311 14 1 0 0.065615 2.804718 0.565559 15 16 0 -1.983991 -0.168429 -0.603931 16 8 0 -1.459416 1.186695 -0.553555 17 8 0 -3.254973 -0.651310 -0.167770 18 1 0 -0.867587 1.591558 1.533916 19 1 0 -0.888845 -2.096458 1.125346 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112934 0.6908269 0.5919356 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.138366441564 -2.152381082208 -0.852967459675 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 2.959603221912 -2.938929981615 0.235050140048 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 1.105260305122 -1.146631829560 1.221250060586 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 1.672682587130 1.540531441477 0.971154130386 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 4.025047142256 2.263334998040 -0.270741116648 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 5.688871473076 0.514583195300 -1.120587528621 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 -2.356322647831 -0.887928688527 3.381055196185 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 6.535487322891 -3.492261443656 -1.557816228610 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 2.528358659110 -4.940612473090 0.445434007380 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 C10 Shell 10 SP 6 bf 28 - 31 -1.192810926645 -1.975050278407 2.089198732013 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 C11 Shell 11 SP 6 bf 32 - 35 -0.082105616165 3.335477780243 1.609209859497 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 H12 Shell 12 S 6 bf 36 - 36 4.397346432910 4.280795888835 -0.468200834431 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 H13 Shell 13 S 6 bf 37 - 37 7.459257015064 1.047091979128 -2.018815064229 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 H14 Shell 14 S 6 bf 38 - 38 0.123993944445 5.300149232057 1.068751100065 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.749199927871 -0.318285247179 -1.141264159817 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 O16 Shell 16 SP 6 bf 48 - 51 -2.757896566943 2.242528970696 -1.046067081917 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 O17 Shell 17 SP 6 bf 52 - 55 -6.151007749985 -1.230798332408 -0.317040207787 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 H18 Shell 18 S 6 bf 56 - 56 -1.639500925489 3.007609448108 2.898680222941 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 -1.679674189248 -3.961730553914 2.126595569893 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 337.3138233607 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: "H:\y3com\e3\1exoTSPM6.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) = -0.372773815252E-02 A.U. after 2 cycles NFock= 1 Conv=0.14D-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 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=7.45D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.64D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.24D-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=5.49D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=5.79D-07 Max=3.79D-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 -1.10167 -1.08057 -1.01844 -0.99241 Alpha occ. eigenvalues -- -0.90566 -0.84890 -0.77588 -0.74769 -0.71679 Alpha occ. eigenvalues -- -0.63685 -0.61352 -0.59374 -0.56143 -0.54491 Alpha occ. eigenvalues -- -0.54018 -0.53150 -0.51862 -0.51310 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45779 -0.44370 -0.43620 -0.42763 Alpha occ. eigenvalues -- -0.40140 -0.38037 -0.34389 -0.31282 Alpha virt. eigenvalues -- -0.03879 -0.01316 0.02280 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10090 0.13866 0.14013 0.15609 Alpha virt. eigenvalues -- 0.16551 0.17960 0.18551 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20569 0.20985 0.21088 0.21237 0.21971 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23448 0.27917 0.28857 Alpha virt. eigenvalues -- 0.29447 0.29981 0.33102 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01844 -0.99241 1 1 C 1S 0.00814 0.29032 -0.16804 0.37551 -0.14887 2 1PX -0.00531 -0.08267 0.03738 -0.01597 0.09559 3 1PY 0.00229 0.06399 -0.03372 0.06205 0.10140 4 1PZ 0.00229 0.04143 -0.01943 0.00852 -0.04709 5 2 C 1S 0.02040 0.31345 -0.15246 0.15304 -0.36897 6 1PX -0.01009 0.00929 -0.02578 0.16204 0.04619 7 1PY 0.00876 0.11232 -0.04618 0.01507 -0.01340 8 1PZ 0.00327 -0.00474 0.01081 -0.07969 -0.02226 9 3 C 1S 0.06740 0.38689 -0.10622 -0.27088 -0.31987 10 1PX -0.02932 0.04235 -0.05036 0.15112 0.04388 11 1PY 0.00787 0.04439 0.00584 -0.07188 0.19085 12 1PZ -0.00164 -0.03434 0.01767 -0.06427 -0.00614 13 4 C 1S 0.04699 0.38663 -0.09397 -0.29623 0.27735 14 1PX -0.02074 0.01401 -0.05373 0.17130 0.05056 15 1PY -0.01159 -0.05881 0.02788 -0.02845 0.20615 16 1PZ 0.00198 -0.02346 0.01599 -0.07355 -0.03550 17 5 C 1S 0.01233 0.31327 -0.14651 0.12572 0.39197 18 1PX -0.00714 -0.03502 -0.00819 0.14051 -0.02504 19 1PY -0.00487 -0.10195 0.05340 -0.09065 0.00506 20 1PZ 0.00258 0.01687 0.00182 -0.06994 0.01297 21 6 C 1S 0.00691 0.28441 -0.16352 0.35596 0.19461 22 1PX -0.00475 -0.10050 0.04692 -0.03775 -0.05238 23 1PY -0.00079 -0.01986 0.01456 -0.06053 0.13275 24 1PZ 0.00205 0.05061 -0.02436 0.01930 0.02721 25 7 H 1S 0.05514 0.06383 -0.00563 -0.13606 -0.09489 26 8 H 1S 0.00148 0.08373 -0.05258 0.14490 -0.06083 27 9 H 1S 0.00776 0.09557 -0.04695 0.04021 -0.16974 28 10 C 1S 0.09234 0.17709 -0.02945 -0.29946 -0.30794 29 1PX -0.01507 0.09342 -0.01920 -0.07316 -0.10424 30 1PY 0.02789 0.04502 0.00925 -0.06398 0.01425 31 1PZ -0.02716 -0.03523 0.00461 0.01833 0.03989 32 11 C 1S 0.03902 0.20254 0.00417 -0.35203 0.29775 33 1PX -0.00706 0.05691 -0.03674 -0.04909 0.08983 34 1PY -0.02376 -0.08026 0.00044 0.08841 -0.01644 35 1PZ -0.00398 -0.02791 -0.00592 0.00475 -0.03659 36 12 H 1S 0.00348 0.09742 -0.04405 0.02713 0.18070 37 13 H 1S 0.00115 0.08084 -0.05040 0.13528 0.07830 38 14 H 1S 0.00919 0.06776 0.00091 -0.12348 0.14046 39 15 S 1S 0.62411 -0.03470 0.04131 0.03670 -0.00786 40 1PX -0.15333 0.15567 0.28702 -0.00743 -0.03906 41 1PY 0.12458 0.09558 0.32011 0.08974 0.01910 42 1PZ 0.11737 -0.01002 -0.05755 -0.04698 -0.01494 43 1D 0 -0.05505 0.00332 -0.01128 -0.01130 -0.00326 44 1D+1 -0.02965 0.01634 0.02716 -0.00319 -0.00484 45 1D-1 -0.01111 0.00666 0.01366 0.00007 0.00207 46 1D+2 0.00546 -0.02482 -0.07260 -0.01774 0.00299 47 1D-2 0.07480 -0.00615 0.00817 0.01073 0.00620 48 16 O 1S 0.40292 0.17267 0.59208 0.15129 0.03331 49 1PX -0.10519 0.01913 -0.04835 -0.06496 0.01670 50 1PY -0.21442 -0.04589 -0.17578 -0.05215 0.01448 51 1PZ 0.01625 0.01603 -0.00729 -0.04670 0.01553 52 17 O 1S 0.47668 -0.24418 -0.49679 -0.03445 0.04951 53 1PX 0.23625 -0.07415 -0.13648 -0.01029 0.00386 54 1PY 0.11714 -0.02569 -0.02514 0.01211 0.00985 55 1PZ -0.06830 0.03244 0.05101 -0.00946 -0.00912 56 18 H 1S 0.03051 0.07834 0.01717 -0.15480 0.09019 57 19 H 1S 0.03366 0.05443 -0.01883 -0.10065 -0.13833 6 7 8 9 10 O O O O O Eigenvalues -- -0.90566 -0.84890 -0.77588 -0.74769 -0.71679 1 1 C 1S 0.30823 0.26566 0.10568 0.14523 -0.19189 2 1PX -0.08547 0.18382 0.14754 0.00131 -0.05217 3 1PY -0.16065 0.08756 0.17028 -0.11663 0.12768 4 1PZ 0.04250 -0.09418 -0.07205 -0.00366 0.02526 5 2 C 1S 0.26827 -0.20914 -0.29717 -0.04840 0.12736 6 1PX 0.17811 0.11890 0.02565 0.16408 -0.19352 7 1PY -0.03345 -0.05220 0.20077 -0.04625 0.03835 8 1PZ -0.08750 -0.06511 -0.00816 -0.09053 0.09398 9 3 C 1S -0.15317 -0.16646 0.20015 -0.16262 0.13027 10 1PX 0.14885 -0.23834 0.02304 -0.05174 0.10694 11 1PY 0.04244 -0.03106 0.31813 0.09704 -0.10798 12 1PZ -0.06093 0.10575 0.00154 0.00071 -0.07645 13 4 C 1S 0.10510 -0.20163 0.22721 0.13959 -0.15597 14 1PX -0.14448 -0.18321 -0.10326 0.08926 -0.12491 15 1PY 0.13545 0.11234 -0.28259 0.08317 -0.06016 16 1PZ 0.06299 0.08346 0.06113 -0.03748 0.06839 17 5 C 1S -0.29638 -0.17193 -0.28253 0.08115 -0.10918 18 1PX -0.14317 0.15743 -0.06830 -0.15512 0.19445 19 1PY 0.04996 -0.02307 -0.18795 0.05890 -0.06532 20 1PZ 0.07047 -0.08490 0.03768 0.08269 -0.10103 21 6 C 1S -0.25327 0.30977 0.09782 -0.16764 0.18886 22 1PX 0.03517 0.12684 0.06218 -0.05777 0.07494 23 1PY -0.20857 -0.13686 -0.22856 -0.06885 0.10508 24 1PZ -0.01931 -0.06667 -0.03099 0.02949 -0.03904 25 7 H 1S -0.12878 0.21037 -0.07590 0.10786 -0.17723 26 8 H 1S 0.15557 0.17750 0.05651 0.11257 -0.16641 27 9 H 1S 0.11187 -0.08053 -0.25495 -0.02122 0.06556 28 10 C 1S -0.32726 0.32726 -0.16772 0.10094 -0.24102 29 1PX -0.03954 -0.09158 0.07817 -0.16420 0.11454 30 1PY 0.00040 0.01054 0.15470 0.00895 0.03077 31 1PZ 0.01143 0.05290 -0.03180 0.01548 -0.11697 32 11 C 1S 0.37831 0.26290 -0.15401 -0.11606 0.20970 33 1PX 0.01651 -0.09883 0.03109 0.14305 -0.11446 34 1PY 0.00062 0.04041 -0.18320 -0.06396 0.09305 35 1PZ -0.00077 0.05381 0.00322 -0.01959 0.09797 36 12 H 1S -0.12271 -0.06707 -0.24893 0.04967 -0.06185 37 13 H 1S -0.12184 0.19844 0.04961 -0.12413 0.15287 38 14 H 1S 0.17372 0.12863 -0.17571 -0.08320 0.13072 39 15 S 1S -0.03714 0.01413 0.00822 0.41420 0.31664 40 1PX -0.04392 0.04521 -0.00490 0.07478 0.00698 41 1PY 0.01860 -0.04692 0.01634 -0.03748 -0.00528 42 1PZ -0.01781 0.06673 -0.02188 0.00008 -0.04341 43 1D 0 -0.00341 0.01118 -0.00359 0.00860 -0.00013 44 1D+1 -0.00510 0.00716 -0.00102 0.00660 0.00163 45 1D-1 0.00400 0.00232 0.00041 -0.00335 0.00608 46 1D+2 0.00530 0.00478 0.00182 -0.00834 0.00242 47 1D-2 0.00600 -0.00886 0.00419 -0.00764 -0.00220 48 16 O 1S 0.05044 -0.04611 -0.03696 -0.41168 -0.30311 49 1PX 0.03132 0.04680 -0.00929 -0.08632 -0.05589 50 1PY 0.03603 0.02008 -0.03607 -0.24673 -0.16187 51 1PZ 0.03232 0.06670 -0.02046 -0.03974 0.01668 52 17 O 1S 0.06759 -0.04535 0.00953 -0.41236 -0.29610 53 1PX -0.00663 0.01563 -0.00509 0.19179 0.15631 54 1PY 0.00845 -0.01254 0.00733 0.05169 0.06850 55 1PZ -0.00954 0.02527 -0.01155 -0.04643 -0.07741 56 18 H 1S 0.16109 0.18872 -0.07490 -0.11636 0.17120 57 19 H 1S -0.14467 0.15790 -0.17705 0.06746 -0.15048 11 12 13 14 15 O O O O O Eigenvalues -- -0.63685 -0.61352 -0.59374 -0.56143 -0.54491 1 1 C 1S 0.03264 -0.03112 0.18268 0.00422 -0.02843 2 1PX 0.27515 -0.12686 0.11010 0.00959 0.16842 3 1PY -0.18965 -0.27663 -0.12776 0.00347 -0.10029 4 1PZ -0.14158 0.06502 -0.05654 -0.09723 -0.02862 5 2 C 1S 0.00758 0.07970 -0.17719 -0.00421 0.00148 6 1PX -0.12521 0.20482 0.06580 -0.09694 -0.06490 7 1PY -0.25016 -0.18289 0.20864 0.02359 -0.07573 8 1PZ 0.05737 -0.09880 -0.03368 -0.08245 0.11003 9 3 C 1S 0.10297 -0.02738 0.21077 0.00368 0.03501 10 1PX -0.15018 -0.07594 -0.14923 -0.06062 0.17180 11 1PY -0.07309 0.27009 -0.03604 -0.01853 0.08715 12 1PZ 0.06403 0.05658 0.06068 -0.23542 0.05497 13 4 C 1S 0.09594 -0.01552 -0.21239 -0.01712 0.06751 14 1PX -0.11863 -0.18823 0.11584 -0.07687 0.13983 15 1PY 0.14137 -0.20258 -0.13187 -0.00393 -0.14830 16 1PZ 0.05583 0.10828 -0.04909 -0.23939 0.02342 17 5 C 1S 0.00201 0.07564 0.17456 0.00553 0.01390 18 1PX -0.00485 0.25127 0.03353 -0.08454 -0.05686 19 1PY 0.27967 0.06220 0.22384 0.04669 0.00786 20 1PZ 0.00073 -0.12405 -0.01625 -0.08622 0.08584 21 6 C 1S 0.04188 -0.02306 -0.19246 -0.01153 -0.01711 22 1PX 0.32493 -0.00239 -0.13968 0.00305 0.13995 23 1PY 0.04250 0.31657 -0.03668 -0.02906 0.02824 24 1PZ -0.16632 0.00456 0.07107 -0.09380 -0.02194 25 7 H 1S -0.18727 0.13681 -0.10480 -0.11317 0.08594 26 8 H 1S 0.25355 0.03096 0.21570 0.02950 0.12382 27 9 H 1S 0.17880 0.11330 -0.24414 -0.01010 0.07230 28 10 C 1S -0.07093 -0.06154 -0.02583 -0.06317 -0.01130 29 1PX 0.25872 -0.06950 0.28157 -0.06729 -0.08978 30 1PY 0.00771 0.30587 0.17546 -0.00293 -0.04033 31 1PZ -0.12401 0.06835 -0.11840 -0.26215 0.15586 32 11 C 1S -0.05898 -0.05718 0.02323 -0.05260 -0.03544 33 1PX 0.23433 -0.18025 -0.20866 -0.08213 -0.12948 34 1PY -0.11894 -0.26792 0.27705 -0.01639 0.03409 35 1PZ -0.09859 0.13146 0.08008 -0.24799 0.06083 36 12 H 1S 0.17835 0.10808 0.25049 0.03090 -0.00019 37 13 H 1S 0.25662 0.03838 -0.20738 0.01935 0.09020 38 14 H 1S -0.06892 -0.22922 0.17237 0.00514 -0.01022 39 15 S 1S 0.00356 -0.03353 0.02014 0.07747 -0.01216 40 1PX -0.01561 0.05026 -0.02918 0.20577 -0.31444 41 1PY 0.03582 0.00316 0.01822 -0.30838 -0.12427 42 1PZ -0.10648 0.12525 -0.02448 0.27339 0.02354 43 1D 0 -0.01297 0.00985 -0.00219 0.01957 0.00893 44 1D+1 -0.00109 0.00387 0.00298 -0.01031 -0.02039 45 1D-1 -0.00619 0.01342 0.00594 0.00221 -0.00253 46 1D+2 -0.00131 0.00339 0.00631 0.03322 0.04826 47 1D-2 0.00734 0.00049 -0.00744 0.03786 -0.02836 48 16 O 1S -0.01700 -0.02838 -0.01976 0.12530 0.22168 49 1PX -0.02625 0.04996 -0.03850 0.42067 -0.07950 50 1PY -0.04983 -0.03398 0.02366 0.09013 0.47084 51 1PZ -0.11515 0.14723 0.01715 0.27913 0.06357 52 17 O 1S 0.03605 0.03212 -0.02096 -0.06409 -0.31569 53 1PX -0.04664 -0.01054 0.00265 0.27910 0.38467 54 1PY 0.00605 -0.00718 0.03695 -0.20111 0.17804 55 1PZ -0.05929 0.09085 -0.04085 0.17326 -0.19139 56 18 H 1S -0.18782 0.15699 0.12317 -0.08752 0.08457 57 19 H 1S -0.07757 -0.20233 -0.17717 -0.01969 0.04159 16 17 18 19 20 O O O O O Eigenvalues -- -0.54018 -0.53150 -0.51862 -0.51310 -0.49681 1 1 C 1S -0.02338 0.02693 0.03769 -0.05878 0.00803 2 1PX 0.20363 -0.22846 -0.12269 -0.10166 0.11263 3 1PY 0.01496 0.07461 0.17669 -0.02849 0.30335 4 1PZ -0.07590 0.13366 0.05229 0.03707 0.10522 5 2 C 1S 0.02198 0.06664 0.00111 0.05271 0.06194 6 1PX -0.19101 0.11478 0.05743 0.08172 -0.08307 7 1PY -0.00799 0.43542 -0.00551 -0.11325 -0.10037 8 1PZ 0.12544 -0.02564 -0.03874 -0.04609 0.21013 9 3 C 1S 0.02193 0.05036 -0.03272 0.02934 -0.03617 10 1PX 0.19978 0.19969 -0.21614 -0.09609 0.00943 11 1PY -0.03138 -0.01122 -0.16556 0.11209 -0.15921 12 1PZ -0.06463 -0.05149 0.09510 0.05446 0.16829 13 4 C 1S 0.02532 -0.03887 -0.03183 -0.00672 -0.05854 14 1PX 0.20718 -0.13880 -0.14203 0.08171 0.13445 15 1PY -0.06177 0.03743 0.26093 -0.05158 0.17120 16 1PZ -0.04444 0.09127 0.04473 -0.11515 0.11283 17 5 C 1S 0.02213 -0.06568 -0.00337 -0.07176 0.04169 18 1PX -0.16011 0.05954 0.04473 -0.07642 -0.06090 19 1PY 0.09033 0.44773 -0.00637 -0.10641 0.13154 20 1PZ 0.11908 -0.02112 -0.03995 -0.00666 0.19129 21 6 C 1S -0.02301 -0.03172 0.03744 0.05233 0.02151 22 1PX 0.17150 0.28871 -0.16333 0.09450 0.01686 23 1PY -0.10706 -0.03472 -0.10607 0.05676 -0.30625 24 1PZ -0.05840 -0.13641 0.06930 -0.07932 0.14967 25 7 H 1S 0.08126 0.12177 -0.09458 0.22134 0.17229 26 8 H 1S 0.10288 -0.16865 -0.14375 -0.08185 -0.11742 27 9 H 1S 0.05614 -0.28763 -0.01058 0.08335 0.13057 28 10 C 1S -0.04935 0.01749 0.00556 0.03641 -0.03574 29 1PX -0.14360 -0.15067 0.23131 -0.02176 0.04194 30 1PY 0.00228 0.00546 0.08202 0.42864 0.35503 31 1PZ 0.06630 0.12173 -0.08439 0.12041 0.14609 32 11 C 1S -0.02910 -0.02077 -0.01269 -0.02966 -0.03303 33 1PX -0.12154 0.11870 0.16011 0.17491 -0.02578 34 1PY 0.07093 -0.04004 -0.19349 0.42935 -0.11922 35 1PZ 0.10533 -0.05692 -0.09977 -0.26504 0.13852 36 12 H 1S 0.04850 0.29753 -0.00158 -0.11609 0.09887 37 13 H 1S 0.09395 0.19817 -0.12688 0.12674 -0.08612 38 14 H 1S 0.00403 -0.01017 -0.11678 0.35514 -0.13448 39 15 S 1S -0.08464 -0.01283 -0.09972 -0.00947 0.04054 40 1PX 0.06080 -0.02724 -0.21437 -0.00943 0.10200 41 1PY 0.22012 -0.00719 0.14114 0.03365 -0.15824 42 1PZ 0.34505 0.01241 0.26317 0.04931 -0.03982 43 1D 0 0.02525 0.00340 0.01996 0.01328 -0.00744 44 1D+1 -0.00748 -0.00590 -0.02290 -0.00841 0.00144 45 1D-1 0.03562 -0.00641 0.02977 -0.00827 -0.01528 46 1D+2 -0.04104 0.00031 0.02529 0.00627 -0.00612 47 1D-2 -0.03927 -0.00127 -0.06339 -0.01600 0.05728 48 16 O 1S -0.16390 0.02503 0.01455 -0.00401 0.05785 49 1PX -0.19842 -0.01118 -0.20889 -0.02469 0.17609 50 1PY -0.20065 0.03681 0.17290 0.03472 -0.02613 51 1PZ 0.33200 -0.03064 0.28025 -0.05387 -0.05884 52 17 O 1S 0.08799 -0.02420 -0.14023 -0.00528 0.01095 53 1PX -0.13246 0.03728 0.13269 0.00396 0.10345 54 1PY 0.13621 0.01149 0.36544 0.06547 -0.26194 55 1PZ 0.40495 0.00917 0.15475 0.07367 -0.04518 56 18 H 1S 0.11047 -0.09495 -0.11397 -0.27061 0.09125 57 19 H 1S -0.00207 0.02406 -0.09910 -0.26710 -0.26898 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45779 -0.44370 -0.43620 -0.42763 1 1 C 1S 0.00771 -0.02964 0.00487 0.01691 -0.00622 2 1PX 0.10794 -0.27347 -0.08985 0.02523 -0.01674 3 1PY -0.15900 0.03986 0.02173 0.30215 -0.04354 4 1PZ 0.29481 0.12302 -0.25739 0.06162 0.02584 5 2 C 1S -0.04258 -0.00914 0.00407 -0.02363 0.00198 6 1PX 0.21452 0.27120 -0.14815 0.06158 0.02139 7 1PY 0.06256 -0.09348 -0.01130 -0.31830 0.04202 8 1PZ 0.22197 -0.18799 -0.20580 0.01890 -0.00895 9 3 C 1S 0.03791 -0.05384 0.01220 0.00546 -0.01500 10 1PX 0.07133 -0.27064 -0.02481 -0.03340 -0.02918 11 1PY 0.00985 0.07286 0.01591 0.36163 -0.06497 12 1PZ 0.21216 0.05699 -0.09306 0.02032 -0.01193 13 4 C 1S 0.01853 0.06403 0.00560 0.01661 -0.00822 14 1PX 0.05917 0.29421 -0.00161 -0.14378 0.08605 15 1PY 0.00123 -0.02038 0.00615 -0.33085 0.04527 16 1PZ 0.28384 -0.05590 0.14427 0.07574 -0.03834 17 5 C 1S -0.03159 0.00255 -0.00446 -0.01518 0.01770 18 1PX 0.24022 -0.26183 0.01341 0.13242 -0.06625 19 1PY -0.11451 0.01781 0.01546 0.26992 -0.04059 20 1PZ 0.21754 0.21423 -0.10081 -0.01801 0.06286 21 6 C 1S -0.00076 0.02942 0.00118 0.01654 -0.00456 22 1PX 0.11158 0.29572 -0.13552 -0.05897 0.06700 23 1PY 0.17387 -0.04806 -0.01365 -0.28572 0.03170 24 1PZ 0.30560 -0.09938 -0.15158 0.10397 -0.00101 25 7 H 1S -0.14485 -0.18615 0.01182 -0.11215 -0.00508 26 8 H 1S 0.06472 -0.23262 0.01441 -0.16636 0.00339 27 9 H 1S -0.08626 0.00690 0.01867 0.24478 -0.03946 28 10 C 1S -0.02390 0.05173 -0.01367 -0.02077 0.00824 29 1PX 0.10971 0.19439 -0.05735 -0.05877 0.03020 30 1PY -0.16225 -0.06805 0.04884 -0.19297 0.01687 31 1PZ -0.03710 -0.22964 -0.06878 -0.07035 -0.02706 32 11 C 1S 0.01494 -0.04253 0.02825 -0.02434 0.00999 33 1PX 0.19527 -0.17632 0.12816 -0.02853 -0.08284 34 1PY 0.11366 0.04556 0.02169 0.15767 -0.05394 35 1PZ 0.01102 0.19499 0.22465 -0.05600 0.10294 36 12 H 1S -0.08706 -0.04109 0.02032 0.25062 -0.04267 37 13 H 1S 0.00454 0.25183 -0.04468 -0.13503 0.05489 38 14 H 1S 0.10333 -0.04802 -0.00538 0.13759 -0.06919 39 15 S 1S 0.00295 0.01125 -0.01797 0.00775 0.00308 40 1PX 0.09532 0.01162 0.00028 0.00718 0.04669 41 1PY -0.09190 -0.04040 -0.07109 0.02436 0.05021 42 1PZ 0.17103 0.00188 0.05479 0.00541 -0.01194 43 1D 0 0.00792 -0.00359 0.03114 0.01098 0.03928 44 1D+1 -0.03647 0.01695 -0.06056 -0.02054 -0.10760 45 1D-1 -0.02120 0.00882 -0.08740 -0.01410 -0.08255 46 1D+2 -0.03764 -0.02611 -0.10874 0.01881 0.12373 47 1D-2 0.03404 -0.00728 -0.01664 -0.01915 -0.02580 48 16 O 1S 0.03708 0.01449 0.05362 -0.00929 0.00349 49 1PX 0.02630 -0.11579 -0.39735 0.04730 0.44630 50 1PY -0.04233 0.04144 0.16375 0.00997 0.00311 51 1PZ 0.03223 0.07088 -0.37989 -0.08784 -0.51520 52 17 O 1S -0.00413 0.00582 -0.00712 0.00193 -0.00334 53 1PX 0.19618 -0.00432 0.23697 -0.00833 0.07393 54 1PY -0.19335 -0.11409 -0.32156 0.12430 0.52239 55 1PZ 0.29188 -0.03255 0.41164 0.09809 0.36497 56 18 H 1S -0.13105 0.17143 0.03875 -0.06593 0.10755 57 19 H 1S 0.08287 0.04245 -0.03079 0.15780 -0.01827 26 27 28 29 30 O O O O V Eigenvalues -- -0.40140 -0.38037 -0.34389 -0.31282 -0.03879 1 1 C 1S 0.00473 -0.00096 0.00126 0.00351 -0.00090 2 1PX -0.09103 0.18647 -0.05166 -0.10489 0.16609 3 1PY 0.00961 -0.00526 -0.00102 0.00050 -0.00016 4 1PZ -0.08272 0.38880 -0.10071 -0.18538 0.32847 5 2 C 1S -0.02632 -0.00079 -0.00241 -0.01018 -0.00686 6 1PX 0.12437 0.21401 0.03630 -0.12682 -0.11762 7 1PY -0.03919 0.00103 0.00085 -0.00393 -0.00758 8 1PZ 0.08902 0.40941 0.07017 -0.29422 -0.25715 9 3 C 1S 0.01904 -0.01212 0.00282 0.00184 0.00880 10 1PX 0.11300 -0.02273 0.11889 0.03533 -0.14348 11 1PY 0.01322 -0.02470 -0.00616 -0.02300 0.03550 12 1PZ 0.40012 -0.02476 0.23596 0.13818 -0.30662 13 4 C 1S 0.01113 -0.00680 0.01091 0.00228 0.00393 14 1PX 0.02538 -0.17655 0.12863 -0.10701 -0.02712 15 1PY -0.04147 0.01012 0.01659 -0.01943 -0.02025 16 1PZ -0.01040 -0.39708 0.28085 -0.22615 -0.05696 17 5 C 1S 0.00515 0.01401 -0.00590 0.00965 -0.01174 18 1PX -0.19806 -0.17171 -0.04384 0.11288 -0.13355 19 1PY 0.00620 -0.00509 -0.00205 0.00154 0.00331 20 1PZ -0.31460 -0.25954 -0.10911 0.25779 -0.29825 21 6 C 1S 0.00231 -0.00222 0.00224 -0.00211 0.00084 22 1PX -0.17089 -0.00449 -0.12911 0.14598 0.07872 23 1PY -0.01223 -0.00172 0.00522 -0.00443 -0.00062 24 1PZ -0.38770 -0.04547 -0.24108 0.27063 0.15790 25 7 H 1S -0.04654 -0.00326 -0.03991 0.01601 0.04665 26 8 H 1S -0.03489 -0.00371 0.00096 -0.00704 -0.00169 27 9 H 1S 0.00524 -0.00497 -0.00196 -0.00607 0.00532 28 10 C 1S -0.04125 0.00245 -0.02517 -0.05608 -0.03593 29 1PX 0.27832 -0.00612 0.01776 0.24860 0.17357 30 1PY -0.16767 0.01394 -0.01444 -0.11399 -0.06725 31 1PZ 0.36028 -0.03867 -0.00444 0.41459 0.31068 32 11 C 1S -0.00427 0.02738 -0.02842 0.01969 -0.03279 33 1PX -0.04161 -0.17323 0.09097 -0.22354 0.28220 34 1PY 0.02161 -0.10234 0.02769 -0.09543 0.10653 35 1PZ -0.01100 -0.15672 0.07495 -0.31414 0.40017 36 12 H 1S 0.00537 -0.00472 -0.00276 0.00242 0.00490 37 13 H 1S 0.01907 0.01375 -0.00312 0.00550 -0.00275 38 14 H 1S 0.01438 -0.05067 0.00150 -0.01566 -0.00239 39 15 S 1S -0.11968 0.12799 0.41777 0.20121 0.04543 40 1PX -0.04683 0.00498 0.20056 -0.00809 -0.01586 41 1PY 0.05963 -0.00536 -0.21277 0.01274 -0.09693 42 1PZ 0.04136 -0.09598 -0.09200 -0.18764 -0.21218 43 1D 0 -0.05164 0.05516 0.13307 0.06867 0.02306 44 1D+1 -0.04952 -0.00688 0.05770 -0.02157 -0.01747 45 1D-1 -0.01074 -0.02672 0.06734 0.01045 0.05555 46 1D+2 -0.00720 -0.06186 0.02530 -0.04248 0.00997 47 1D-2 0.13333 -0.08916 -0.22572 -0.06874 -0.00362 48 16 O 1S -0.02033 -0.03966 0.03152 -0.05821 0.05853 49 1PX 0.15540 -0.26521 0.08108 -0.04423 0.08507 50 1PY -0.25772 0.18549 0.35938 0.11372 -0.01062 51 1PZ 0.04774 -0.16871 0.18370 0.03068 0.22166 52 17 O 1S -0.01976 0.01284 0.01949 0.00115 0.00011 53 1PX 0.25621 -0.06517 -0.39802 -0.04428 0.02336 54 1PY -0.10145 -0.12028 0.10990 -0.10999 0.04291 55 1PZ 0.05955 0.20119 0.13868 0.25305 0.12594 56 18 H 1S 0.01038 0.06906 -0.04554 0.01161 -0.01236 57 19 H 1S 0.06072 -0.00918 -0.00489 0.01853 0.00754 31 32 33 34 35 V V V V V Eigenvalues -- -0.01316 0.02280 0.03064 0.04074 0.08867 1 1 C 1S -0.00019 0.00039 0.00017 -0.00002 0.00103 2 1PX -0.01087 0.14988 0.02334 0.18135 0.14600 3 1PY -0.00060 -0.00181 -0.00158 -0.00034 -0.00202 4 1PZ -0.02052 0.30181 0.05157 0.36079 0.29633 5 2 C 1S -0.00767 0.00597 0.01374 0.00431 0.00006 6 1PX -0.05779 -0.14703 -0.14460 -0.11491 -0.14684 7 1PY -0.00702 0.00711 0.01504 0.00579 0.00096 8 1PZ -0.13745 -0.27754 -0.24847 -0.21858 -0.28883 9 3 C 1S 0.00427 -0.00742 0.00390 -0.03136 0.03883 10 1PX 0.11696 -0.01707 0.17366 -0.06105 0.14905 11 1PY -0.00098 -0.01468 -0.01774 -0.01298 0.00709 12 1PZ 0.21327 -0.00648 0.40322 -0.14102 0.35336 13 4 C 1S -0.00713 0.01277 -0.00243 0.02677 -0.03658 14 1PX -0.10935 0.13843 0.05629 0.10740 -0.15055 15 1PY -0.00809 0.00470 0.02266 0.00518 -0.00250 16 1PZ -0.22029 0.29309 0.13389 0.25225 -0.34127 17 5 C 1S -0.00099 0.00460 0.01004 0.00161 0.00417 18 1PX -0.08928 -0.09109 -0.21602 0.06371 0.15453 19 1PY -0.00019 -0.00224 -0.00491 0.00078 0.00010 20 1PZ -0.17760 -0.15947 -0.38293 0.12983 0.30774 21 6 C 1S 0.00034 0.00006 0.00060 -0.00019 -0.00114 22 1PX 0.12288 -0.01060 0.16242 -0.15000 -0.15114 23 1PY -0.00204 0.00080 0.00094 0.00232 -0.00104 24 1PZ 0.24146 -0.01974 0.32267 -0.29424 -0.30034 25 7 H 1S -0.05476 -0.00587 -0.02613 0.00941 -0.03338 26 8 H 1S -0.00223 0.00185 0.00442 0.00182 0.00029 27 9 H 1S 0.00044 -0.00493 -0.00497 -0.00418 0.00119 28 10 C 1S -0.05246 -0.00052 0.05349 -0.03131 0.02043 29 1PX 0.09118 -0.00134 -0.20610 0.10174 -0.12230 30 1PY -0.05310 -0.00754 0.08916 -0.04006 0.04762 31 1PZ 0.11999 -0.02659 -0.30906 0.16309 -0.16507 32 11 C 1S 0.00108 -0.00183 0.00828 0.01676 0.01080 33 1PX 0.09743 -0.13714 -0.11782 -0.21441 0.12462 34 1PY 0.02972 -0.04464 -0.03746 -0.06892 0.03295 35 1PZ 0.14854 -0.18768 -0.15938 -0.29151 0.15278 36 12 H 1S 0.00100 0.00030 -0.00375 0.00062 -0.00474 37 13 H 1S -0.00027 0.00225 0.00390 0.00067 0.00105 38 14 H 1S -0.00945 0.00853 0.00751 0.02121 -0.02138 39 15 S 1S 0.03729 0.13299 -0.11135 -0.08314 -0.00628 40 1PX 0.26102 -0.30502 0.06335 0.37469 -0.26897 41 1PY -0.16117 0.40357 -0.10746 -0.24386 -0.17949 42 1PZ 0.60940 0.26558 -0.28683 0.03728 -0.01150 43 1D 0 -0.04812 0.09862 -0.04130 -0.10538 0.01182 44 1D+1 0.03578 0.08017 -0.04163 -0.07353 0.06417 45 1D-1 -0.01840 -0.03605 -0.00562 -0.01083 0.02796 46 1D+2 0.01000 0.00280 -0.01058 0.01122 -0.11310 47 1D-2 -0.03547 -0.06351 0.04904 0.04729 -0.00778 48 16 O 1S 0.01518 -0.10480 0.02604 0.01462 0.07794 49 1PX -0.10336 0.24224 -0.11787 -0.26204 0.04726 50 1PY 0.07350 0.13699 -0.10439 -0.04219 -0.13944 51 1PZ -0.26767 -0.14306 0.08198 -0.07068 0.00793 52 17 O 1S -0.00706 -0.07941 0.04474 0.07741 -0.07763 53 1PX -0.16005 -0.13117 0.11656 0.08125 -0.12073 54 1PY 0.06150 -0.30132 0.12110 0.20894 0.00153 55 1PZ -0.30047 -0.03939 0.07787 -0.09968 0.08441 56 18 H 1S 0.02643 -0.01576 -0.00224 -0.00202 0.01955 57 19 H 1S -0.00686 0.00674 -0.00340 -0.01265 0.00256 36 37 38 39 40 V V V V V Eigenvalues -- 0.10090 0.13866 0.14013 0.15609 0.16551 1 1 C 1S -0.00069 0.08265 -0.01533 -0.17470 0.15477 2 1PX 0.05018 0.07360 0.13686 -0.05327 0.18522 3 1PY 0.00416 0.28750 -0.02790 -0.35434 0.33237 4 1PZ 0.09403 -0.04114 -0.06214 0.02311 -0.08909 5 2 C 1S 0.00368 0.07674 -0.16525 -0.10138 -0.14437 6 1PX -0.05552 -0.04100 0.32321 0.08951 0.30074 7 1PY 0.00742 0.20321 -0.23385 -0.13342 -0.11253 8 1PZ -0.10353 0.02884 -0.18020 -0.04271 -0.15685 9 3 C 1S 0.00930 0.07789 0.17458 0.41197 0.24069 10 1PX 0.08875 0.00194 0.35921 0.13158 0.15361 11 1PY 0.02647 0.49388 -0.17849 0.25583 -0.19531 12 1PZ 0.16571 -0.00140 -0.15998 -0.09026 -0.08586 13 4 C 1S -0.02541 -0.04186 0.08053 -0.34405 -0.18138 14 1PX -0.06753 0.18957 0.37546 -0.10416 -0.24877 15 1PY 0.01565 0.45528 0.01781 0.36473 -0.04217 16 1PZ -0.18151 -0.08609 -0.16471 0.07962 0.12964 17 5 C 1S -0.00382 -0.09966 -0.14708 0.11638 0.14996 18 1PX 0.06521 0.13243 0.33909 -0.15993 -0.32439 19 1PY 0.00416 0.18528 0.03949 -0.06390 0.08770 20 1PZ 0.10908 -0.07784 -0.18687 0.07696 0.16832 21 6 C 1S -0.00150 -0.07140 0.00472 0.18588 -0.12482 22 1PX -0.04774 0.03776 0.10436 -0.10780 -0.03831 23 1PY 0.00363 0.29921 -0.07010 -0.33094 0.40275 24 1PZ -0.09717 -0.01117 -0.04874 0.05688 0.01906 25 7 H 1S -0.02234 -0.07792 0.13354 -0.00518 0.09197 26 8 H 1S 0.00264 0.08212 -0.17106 -0.06273 -0.08015 27 9 H 1S 0.00650 0.19648 -0.00622 -0.03328 0.11714 28 10 C 1S 0.01723 0.02592 0.06192 -0.09165 -0.06278 29 1PX -0.05581 0.07647 0.13130 -0.07255 -0.05676 30 1PY 0.02179 0.08276 -0.00095 0.00725 -0.06389 31 1PZ -0.07207 0.01788 -0.09884 0.04929 -0.00878 32 11 C 1S -0.01271 -0.05256 0.09639 0.03608 0.03015 33 1PX 0.12201 -0.05052 0.15001 -0.03466 -0.04721 34 1PY 0.03932 0.13341 -0.08734 0.07202 -0.01669 35 1PZ 0.14519 -0.05289 -0.11271 -0.02824 0.04762 36 12 H 1S -0.00584 -0.19547 0.00573 0.00869 -0.16224 37 13 H 1S -0.00247 -0.08967 -0.14996 0.07671 0.05599 38 14 H 1S -0.02668 -0.14077 -0.06395 -0.13391 0.02248 39 15 S 1S 0.00345 0.00130 -0.00213 0.00133 0.00012 40 1PX 0.43900 -0.01561 -0.00176 0.00247 0.00637 41 1PY 0.50909 -0.01618 -0.00053 -0.00465 0.00399 42 1PZ -0.12917 0.00693 -0.00720 0.00346 -0.00122 43 1D 0 0.04286 -0.00458 -0.00036 -0.00320 0.00104 44 1D+1 -0.10761 0.00470 -0.00080 -0.00157 -0.00316 45 1D-1 -0.05592 0.00241 -0.00067 -0.00018 -0.00124 46 1D+2 0.28102 -0.00974 -0.00250 -0.00360 0.00150 47 1D-2 -0.00618 0.00322 0.00142 0.00235 -0.00064 48 16 O 1S -0.14969 0.00297 0.00036 -0.00105 -0.00139 49 1PX 0.01771 0.00107 0.00013 -0.00416 -0.00195 50 1PY 0.31729 -0.01134 -0.00483 -0.00170 0.00284 51 1PZ 0.10795 -0.00695 0.00004 -0.00373 0.00133 52 17 O 1S 0.15812 -0.00578 0.00027 -0.00068 0.00162 53 1PX 0.28667 -0.01013 0.00170 -0.00321 0.00178 54 1PY -0.06266 0.00153 0.00043 0.00239 0.00030 55 1PZ -0.11586 0.00492 0.00153 -0.00109 -0.00272 56 18 H 1S -0.00019 0.10194 0.12552 -0.02203 -0.11601 57 19 H 1S 0.02312 0.13698 -0.04174 0.10561 -0.04333 41 42 43 44 45 V V V V V Eigenvalues -- 0.17960 0.18551 0.18987 0.20316 0.20569 1 1 C 1S 0.23057 -0.23836 -0.02670 0.42700 0.06743 2 1PX -0.23733 0.07516 -0.32289 -0.10378 0.08313 3 1PY -0.05816 -0.03048 0.10121 -0.14517 0.00509 4 1PZ 0.11938 -0.03283 0.16248 0.05422 -0.04146 5 2 C 1S -0.21016 0.10155 -0.25413 -0.21388 -0.00397 6 1PX -0.16735 0.13617 -0.11590 -0.29610 -0.01061 7 1PY -0.24502 -0.00458 -0.04279 -0.14128 0.14623 8 1PZ 0.08381 -0.08024 0.05388 0.14037 0.00500 9 3 C 1S 0.25417 -0.23558 -0.06436 -0.16249 -0.06891 10 1PX -0.17355 0.30993 0.16964 0.26811 -0.03715 11 1PY -0.19473 -0.02570 0.06490 0.08952 0.05187 12 1PZ 0.06416 -0.10122 -0.07199 -0.10058 0.03400 13 4 C 1S 0.29912 0.29058 -0.21806 0.05383 -0.04998 14 1PX -0.00109 -0.27650 0.17513 -0.09275 -0.16971 15 1PY 0.15240 0.15080 -0.14829 0.07437 -0.02411 16 1PZ -0.01978 0.08183 -0.05684 0.02200 0.10316 17 5 C 1S -0.21191 -0.19534 -0.24038 0.18070 0.14920 18 1PX 0.04230 -0.12121 -0.16030 0.11389 0.00451 19 1PY 0.23009 0.09343 0.08381 -0.00507 -0.25908 20 1PZ -0.01995 0.07710 0.07606 -0.05363 -0.00221 21 6 C 1S 0.13063 0.24342 0.00425 -0.24002 -0.23849 22 1PX -0.13607 -0.16671 -0.29638 0.00246 0.04978 23 1PY 0.14387 0.03163 0.10247 -0.04338 -0.07828 24 1PZ 0.06929 0.07795 0.15327 -0.00304 -0.02549 25 7 H 1S 0.09286 0.12586 0.08960 0.07477 0.29375 26 8 H 1S -0.01804 0.11530 0.35058 -0.31951 -0.11315 27 9 H 1S -0.12279 -0.06089 0.13432 -0.03566 0.13545 28 10 C 1S -0.18565 0.16220 0.04665 0.09853 -0.08881 29 1PX -0.25030 0.31488 0.16790 0.25161 0.11710 30 1PY -0.19749 0.05894 0.03568 0.12194 -0.19864 31 1PZ 0.05092 -0.16006 -0.08574 -0.10744 -0.14392 32 11 C 1S -0.20826 -0.27139 0.13964 0.01993 -0.16891 33 1PX -0.06382 -0.20814 0.21387 -0.16822 0.27469 34 1PY 0.22651 0.24719 -0.16913 0.02623 0.25472 35 1PZ -0.02683 0.08410 -0.10872 0.11732 -0.25950 36 12 H 1S -0.07093 0.09834 0.14135 -0.15464 0.11476 37 13 H 1S 0.00899 -0.03717 0.30064 0.20520 0.15281 38 14 H 1S -0.06497 0.01893 -0.01441 0.02364 -0.20625 39 15 S 1S 0.00258 -0.00054 -0.00254 -0.00129 -0.00104 40 1PX 0.01103 -0.01170 -0.00241 -0.00699 0.00188 41 1PY 0.00428 0.00235 -0.00247 -0.00009 -0.00169 42 1PZ 0.00066 -0.00612 -0.00187 -0.00092 -0.00314 43 1D 0 0.00353 0.00170 -0.00181 -0.00160 0.00078 44 1D+1 -0.00752 0.00579 0.00081 0.00512 -0.00552 45 1D-1 -0.00035 0.00371 0.00189 0.00167 0.00816 46 1D+2 0.00370 0.00327 -0.00205 0.00009 0.00224 47 1D-2 0.00479 0.00140 -0.00309 -0.00099 0.00118 48 16 O 1S -0.00193 0.00067 0.00046 0.00112 -0.00059 49 1PX 0.00911 0.01034 -0.00551 -0.00009 0.00513 50 1PY 0.00227 -0.00407 -0.00089 -0.00235 0.00040 51 1PZ 0.00458 0.00389 -0.00316 -0.00096 0.00102 52 17 O 1S 0.00144 -0.00179 -0.00005 -0.00106 -0.00018 53 1PX -0.00164 0.00061 0.00153 0.00075 -0.00098 54 1PY 0.00060 -0.00376 0.00010 -0.00129 -0.00072 55 1PZ -0.00508 0.00540 0.00059 0.00281 -0.00201 56 18 H 1S 0.18418 0.03723 0.08133 -0.20272 0.47981 57 19 H 1S -0.12973 -0.00341 0.02878 0.09234 -0.11125 46 47 48 49 50 V V V V V Eigenvalues -- 0.20985 0.21088 0.21237 0.21971 0.22124 1 1 C 1S 0.03712 0.05360 -0.18763 -0.18329 -0.07098 2 1PX -0.01435 0.01799 -0.20950 -0.14605 0.14699 3 1PY 0.06257 -0.06142 0.09929 0.22093 -0.26039 4 1PZ 0.00809 -0.00781 0.10673 0.07388 -0.07464 5 2 C 1S -0.18984 -0.16275 -0.10193 -0.05759 -0.13871 6 1PX 0.07655 0.03505 0.02552 0.13059 0.10546 7 1PY 0.12714 0.16329 0.09202 -0.11526 0.37741 8 1PZ -0.03896 -0.01991 -0.01774 -0.06503 -0.05099 9 3 C 1S 0.08178 0.10826 0.04191 0.06764 -0.07099 10 1PX -0.01386 -0.02034 -0.01127 0.06386 -0.06162 11 1PY -0.11332 0.01762 0.05120 -0.19876 -0.11791 12 1PZ -0.00458 0.01695 0.03403 -0.05491 0.02196 13 4 C 1S 0.16076 0.01194 0.03111 0.14925 0.10709 14 1PX -0.00547 0.00128 -0.01454 -0.11335 0.03904 15 1PY 0.11716 0.19696 0.08311 0.04740 -0.11546 16 1PZ -0.00999 -0.02763 -0.01580 0.05205 -0.01820 17 5 C 1S -0.22552 -0.11055 0.21155 0.24070 0.02704 18 1PX 0.06664 0.03035 0.15321 0.20992 0.04693 19 1PY -0.36890 -0.16865 0.03697 -0.02110 0.34311 20 1PZ -0.03249 -0.00788 -0.07534 -0.10646 -0.02615 21 6 C 1S -0.16381 -0.03234 -0.05047 -0.30308 0.07026 22 1PX 0.00271 0.00381 0.15521 0.00278 -0.27478 23 1PY 0.02042 -0.00309 -0.17953 -0.21031 -0.14419 24 1PZ -0.00171 -0.00469 -0.08010 -0.00210 0.13950 25 7 H 1S -0.13377 0.07418 0.37171 -0.26115 -0.13497 26 8 H 1S 0.01370 -0.08799 0.33336 0.33222 -0.19661 27 9 H 1S 0.27656 0.27236 0.16395 -0.03322 0.43546 28 10 C 1S 0.04391 -0.12420 -0.03382 -0.00779 0.09878 29 1PX -0.12131 -0.01989 0.06710 -0.09243 -0.08045 30 1PY 0.03228 -0.00667 -0.36858 0.27143 -0.01097 31 1PZ 0.08580 -0.01644 -0.15598 0.12491 0.06377 32 11 C 1S 0.18024 -0.39797 0.07384 -0.19082 0.03943 33 1PX -0.22290 -0.05666 -0.17457 -0.00114 0.01004 34 1PY 0.22776 -0.36519 -0.02684 0.08261 0.03929 35 1PZ 0.09908 0.11193 0.13718 -0.02715 -0.01144 36 12 H 1S 0.47435 0.19591 -0.20590 -0.19012 -0.29979 37 13 H 1S 0.10799 0.01949 -0.07523 0.25426 0.23899 38 14 H 1S -0.28172 0.61424 0.03701 0.06118 -0.05313 39 15 S 1S 0.00207 -0.00102 0.00141 -0.00001 0.00064 40 1PX 0.00073 0.00082 0.00555 -0.00313 -0.00134 41 1PY 0.00201 0.00050 0.00329 -0.00051 0.00201 42 1PZ 0.00317 -0.00187 0.00284 -0.00279 -0.00075 43 1D 0 -0.00279 0.00611 -0.00303 0.00560 0.00051 44 1D+1 0.00042 -0.00085 -0.00983 0.00729 0.00200 45 1D-1 -0.00663 0.00377 -0.00087 0.00006 -0.00423 46 1D+2 -0.00361 0.00544 -0.00174 0.00373 -0.00006 47 1D-2 0.00346 -0.00137 -0.00282 0.00503 -0.00040 48 16 O 1S 0.00111 -0.00293 -0.00076 0.00016 0.00059 49 1PX 0.00037 0.00220 0.00012 0.00441 0.00163 50 1PY -0.00193 0.00273 0.00187 -0.00121 -0.00089 51 1PZ 0.00214 -0.00151 0.00053 0.00195 0.00224 52 17 O 1S -0.00005 0.00013 0.00054 -0.00037 0.00031 53 1PX -0.00108 0.00002 -0.00074 -0.00007 0.00111 54 1PY 0.00079 -0.00072 -0.00132 0.00069 -0.00064 55 1PZ 0.00053 -0.00156 -0.00463 0.00314 0.00155 56 18 H 1S -0.27316 0.09980 -0.26653 0.16605 0.00422 57 19 H 1S -0.03825 0.07655 -0.32733 0.24078 -0.11200 51 52 53 54 55 V V V V V Eigenvalues -- 0.22270 0.23448 0.27917 0.28857 0.29447 1 1 C 1S -0.06595 0.06534 0.00019 0.00036 -0.00022 2 1PX 0.23154 -0.08296 -0.00006 -0.00026 0.00040 3 1PY 0.09723 0.01094 -0.00031 -0.00036 -0.00001 4 1PZ -0.11678 0.04226 -0.00020 0.00002 -0.00022 5 2 C 1S 0.33388 -0.08277 0.00020 -0.00010 0.00103 6 1PX 0.06570 -0.05634 -0.00080 -0.00074 0.00036 7 1PY -0.13553 -0.07494 0.00075 0.00016 0.00070 8 1PZ -0.03145 0.02729 -0.00008 0.00107 0.00105 9 3 C 1S 0.05843 -0.00866 -0.00185 -0.00228 0.00055 10 1PX -0.08187 0.18759 0.00114 0.00322 -0.00631 11 1PY 0.14047 0.10401 0.00015 0.00303 0.00239 12 1PZ 0.04732 -0.10254 0.00287 -0.00157 -0.00603 13 4 C 1S 0.00864 -0.08021 -0.00223 -0.00204 -0.00025 14 1PX 0.12101 -0.07233 -0.00175 0.00093 0.00183 15 1PY 0.11803 0.06419 -0.00301 -0.00012 0.00067 16 1PZ -0.07136 0.04250 -0.00465 0.00199 0.00197 17 5 C 1S -0.10995 0.05275 0.00039 0.00039 -0.00040 18 1PX 0.10469 -0.04251 -0.00055 -0.00100 -0.00022 19 1PY -0.00927 -0.06869 0.00024 -0.00008 -0.00009 20 1PZ -0.05261 0.02219 0.00129 0.00040 -0.00031 21 6 C 1S -0.27183 0.00651 0.00042 0.00034 0.00010 22 1PX -0.31715 0.09449 -0.00005 -0.00001 -0.00019 23 1PY -0.04138 0.02377 0.00024 0.00020 0.00008 24 1PZ 0.16103 -0.04819 -0.00025 -0.00047 0.00007 25 7 H 1S 0.05758 -0.41640 0.00568 -0.01262 0.00621 26 8 H 1S -0.06644 0.01773 -0.00022 -0.00017 -0.00007 27 9 H 1S -0.31925 0.00629 0.00024 0.00034 -0.00049 28 10 C 1S 0.05742 0.54533 -0.00341 0.01732 -0.02030 29 1PX -0.04589 -0.11420 0.00341 -0.00928 0.02669 30 1PY -0.21532 -0.16265 -0.00309 0.00270 -0.01686 31 1PZ -0.01200 0.14773 -0.00341 -0.01913 0.02448 32 11 C 1S 0.00421 -0.12342 -0.00464 0.00460 0.00629 33 1PX -0.07187 0.06151 0.01476 -0.00535 -0.00793 34 1PY -0.09847 -0.03988 -0.00269 -0.00345 0.00086 35 1PZ 0.06947 -0.04405 0.01292 -0.00483 -0.01079 36 12 H 1S 0.05415 0.02042 -0.00025 0.00008 0.00037 37 13 H 1S 0.48288 -0.08780 -0.00028 -0.00030 0.00004 38 14 H 1S 0.09723 0.08810 0.00019 -0.00038 -0.00108 39 15 S 1S 0.00193 0.00282 0.11294 0.00561 -0.07601 40 1PX 0.00204 -0.00958 -0.01148 0.01431 0.04413 41 1PY 0.00180 0.00690 0.00955 -0.00537 -0.05970 42 1PZ 0.00114 -0.00809 -0.00559 0.03864 -0.01706 43 1D 0 -0.00184 -0.00039 -0.23724 0.64343 0.67830 44 1D+1 -0.00426 0.01190 0.20084 -0.37893 0.48676 45 1D-1 -0.00348 -0.01587 -0.33945 0.44408 -0.48363 46 1D+2 -0.00154 0.00144 0.03689 -0.12861 0.08225 47 1D-2 -0.00130 -0.00417 0.81386 0.46282 -0.04793 48 16 O 1S -0.00088 -0.00093 -0.06121 -0.00508 0.05250 49 1PX 0.00046 0.00546 -0.02395 -0.02907 -0.06414 50 1PY 0.00085 -0.00381 0.21589 0.02950 -0.13563 51 1PZ 0.00090 0.00724 0.05363 -0.04853 0.02837 52 17 O 1S 0.00029 0.00079 -0.06246 -0.00405 0.04774 53 1PX -0.00027 0.00576 -0.19142 -0.04697 0.10269 54 1PY -0.00083 -0.00426 0.05409 0.02717 0.06272 55 1PZ -0.00098 0.00921 0.11655 -0.06755 -0.05689 56 18 H 1S -0.09787 0.16174 -0.00249 -0.00301 -0.00073 57 19 H 1S -0.23130 -0.52612 0.00038 -0.00585 0.00165 56 57 V V Eigenvalues -- 0.29981 0.33102 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 0.00061 12 1PZ 0.00375 -0.00009 13 4 C 1S 0.00031 0.00057 14 1PX 0.00268 0.00000 15 1PY 0.00078 0.00019 16 1PZ 0.00143 0.00105 17 5 C 1S -0.00068 -0.00004 18 1PX 0.00040 -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 0.00063 -0.00133 26 8 H 1S 0.00013 0.00000 27 9 H 1S 0.00011 -0.00003 28 10 C 1S -0.00290 0.00139 29 1PX -0.00340 -0.00028 30 1PY -0.01379 0.00132 31 1PZ 0.00654 -0.00044 32 11 C 1S 0.01046 0.00994 33 1PX -0.01695 -0.01439 34 1PY -0.00527 -0.00402 35 1PZ -0.01613 -0.01952 36 12 H 1S 0.00040 0.00031 37 13 H 1S 0.00015 0.00000 38 14 H 1S -0.00147 0.00099 39 15 S 1S -0.02178 0.01280 40 1PX 0.01510 -0.15756 41 1PY -0.00404 -0.14635 42 1PZ -0.00789 0.03559 43 1D 0 -0.05221 0.05488 44 1D+1 0.62887 -0.35421 45 1D-1 0.63314 -0.14050 46 1D+2 0.38483 0.82864 47 1D-2 0.09768 -0.00108 48 16 O 1S 0.01085 0.08301 49 1PX -0.06219 -0.13168 50 1PY -0.00961 -0.15490 51 1PZ -0.12552 0.01924 52 17 O 1S 0.01617 -0.10331 53 1PX 0.09208 -0.18487 54 1PY -0.01579 -0.14394 55 1PZ 0.11257 0.05084 56 18 H 1S -0.00116 0.00090 57 19 H 1S -0.00593 -0.00057 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10838 2 1PX 0.05071 0.99902 3 1PY -0.03946 -0.03976 1.00225 4 1PZ -0.02648 -0.03621 0.02006 0.94546 5 2 C 1S 0.31378 -0.43521 -0.14397 0.21742 1.11340 6 1PX 0.42422 -0.26098 -0.19440 0.57340 -0.02413 7 1PY 0.16772 -0.19687 0.04910 0.09493 -0.06221 8 1PZ -0.21143 0.57206 0.09317 0.59767 0.00725 9 3 C 1S -0.00141 0.01417 -0.00457 -0.00983 0.27352 10 1PX -0.00013 0.01926 0.00604 0.01978 0.31110 11 1PY 0.00147 -0.02117 0.00801 0.00462 -0.30225 12 1PZ 0.00280 0.01189 -0.00270 0.04191 -0.17763 13 4 C 1S -0.02494 0.00199 -0.01672 -0.01084 -0.01164 14 1PX -0.01486 -0.03114 -0.02138 -0.04752 0.00045 15 1PY 0.00873 -0.00781 -0.00799 0.01089 0.01700 16 1PZ 0.00858 -0.05162 0.01306 -0.10893 -0.00376 17 5 C 1S 0.00214 0.00681 -0.00438 -0.00043 -0.02110 18 1PX 0.00123 0.01051 -0.01576 0.00692 0.00477 19 1PY 0.01136 0.00983 0.01811 -0.00654 0.01341 20 1PZ -0.00038 0.01117 0.00798 0.02951 -0.00128 21 6 C 1S 0.26756 0.08657 0.46773 -0.04184 0.00140 22 1PX -0.10437 0.11444 -0.14769 0.12912 0.00897 23 1PY -0.46477 -0.14708 -0.63403 0.06943 0.00441 24 1PZ 0.05166 0.12793 0.07205 0.30405 -0.00269 25 7 H 1S -0.00611 0.00173 0.00146 -0.01837 0.04981 26 8 H 1S 0.57050 0.54127 -0.52097 -0.27340 -0.02009 27 9 H 1S -0.01507 0.01200 -0.00208 -0.00473 0.56826 28 10 C 1S 0.02298 -0.01816 -0.00853 0.03591 -0.02083 29 1PX 0.02794 -0.07583 -0.01305 -0.06658 -0.02583 30 1PY 0.00287 0.01099 -0.00093 0.03841 0.01989 31 1PZ -0.00742 -0.06903 0.00329 -0.15986 0.00926 32 11 C 1S 0.00402 0.00215 0.00040 0.00805 0.02066 33 1PX 0.00489 -0.01448 0.00185 -0.02811 0.02438 34 1PY -0.00632 -0.00584 -0.00328 -0.01558 -0.02179 35 1PZ -0.00156 -0.01731 -0.00088 -0.03701 0.00126 36 12 H 1S 0.04822 0.01132 0.07230 -0.00686 0.00789 37 13 H 1S -0.01802 -0.00066 -0.01972 0.00086 0.03949 38 14 H 1S -0.00145 -0.00085 0.00102 -0.00537 -0.00819 39 15 S 1S 0.00022 -0.01709 -0.00018 -0.03404 0.00229 40 1PX -0.00004 0.00157 -0.00027 0.00337 0.00417 41 1PY 0.00011 0.00443 0.00017 0.00992 -0.00260 42 1PZ -0.00124 0.02135 0.00013 0.03763 0.00742 43 1D 0 -0.00010 -0.00555 0.00007 -0.01160 0.00096 44 1D+1 -0.00015 0.00250 0.00011 0.00442 0.00131 45 1D-1 0.00011 -0.00668 -0.00008 -0.01312 0.00013 46 1D+2 0.00008 -0.00110 -0.00011 -0.00151 0.00031 47 1D-2 -0.00009 0.00302 -0.00011 0.00629 -0.00067 48 16 O 1S -0.00010 -0.00258 -0.00012 -0.00553 0.00119 49 1PX -0.00037 -0.01820 -0.00037 -0.03658 0.00200 50 1PY 0.00026 -0.00491 0.00005 -0.00944 0.00037 51 1PZ 0.00057 -0.02758 -0.00035 -0.05298 -0.00026 52 17 O 1S 0.00016 0.00104 -0.00007 0.00288 -0.00035 53 1PX 0.00071 0.00035 -0.00026 0.00363 -0.00348 54 1PY -0.00003 0.00191 -0.00009 0.00387 0.00086 55 1PZ 0.00075 -0.01867 -0.00021 -0.03481 -0.00402 56 18 H 1S -0.00227 0.00462 -0.00289 0.00943 0.00351 57 19 H 1S 0.00471 -0.00719 0.00015 -0.00020 -0.01888 6 7 8 9 10 6 1PX 1.01334 7 1PY 0.01869 1.07769 8 1PZ 0.03328 -0.01060 1.05536 9 3 C 1S -0.31522 0.32541 0.17401 1.08876 10 1PX -0.19626 0.32883 0.27174 0.01595 0.90551 11 1PY 0.32293 -0.22838 -0.17248 0.00352 0.00242 12 1PZ 0.29132 -0.18928 0.19615 0.01262 -0.04194 13 4 C 1S 0.01340 -0.02417 -0.00885 0.28289 0.10774 14 1PX 0.00787 0.01457 0.00882 -0.08575 0.12088 15 1PY -0.02287 0.03140 0.01560 -0.46575 -0.15445 16 1PZ 0.01263 -0.01387 0.01902 0.06583 0.14063 17 5 C 1S -0.00154 -0.01509 0.00094 -0.00899 -0.00540 18 1PX -0.07420 0.00828 -0.10982 0.01650 0.00432 19 1PY 0.00323 0.00656 -0.00250 0.01340 -0.00731 20 1PZ -0.10635 -0.00240 -0.23135 -0.00837 -0.01058 21 6 C 1S -0.00530 -0.01281 0.00327 -0.02467 -0.01573 22 1PX 0.00501 -0.00469 -0.01956 0.00946 -0.02152 23 1PY 0.02326 0.01955 -0.01123 0.01254 0.01530 24 1PZ -0.02075 0.00473 -0.02231 -0.01308 -0.05550 25 7 H 1S -0.05529 0.04032 0.00935 -0.00589 0.02337 26 8 H 1S -0.01659 -0.00987 0.00834 0.05056 0.04831 27 9 H 1S -0.16778 -0.77533 0.08105 -0.01412 -0.01811 28 10 C 1S 0.01760 0.00193 -0.00610 0.31391 -0.45801 29 1PX 0.01283 -0.02552 -0.02985 0.46208 -0.32959 30 1PY 0.00321 -0.00152 0.00606 0.16268 -0.25850 31 1PZ -0.02529 0.01292 -0.02870 -0.15328 0.43616 32 11 C 1S -0.02296 0.02401 0.00720 -0.01042 -0.00722 33 1PX -0.00969 0.02883 0.04586 -0.00586 0.02441 34 1PY 0.02819 -0.02096 0.00136 0.02077 0.02996 35 1PZ 0.02127 0.00347 0.04758 -0.01173 0.02956 36 12 H 1S -0.00001 0.00269 -0.00024 0.04041 0.01215 37 13 H 1S 0.04685 0.01826 -0.02255 0.00660 0.00547 38 14 H 1S 0.00885 -0.01159 -0.00471 0.05114 0.01682 39 15 S 1S 0.00203 0.00337 0.01258 -0.00579 0.04057 40 1PX 0.00795 0.00356 0.02633 0.01287 -0.03052 41 1PY -0.00872 -0.00361 -0.02658 0.00187 -0.00686 42 1PZ 0.01210 0.00525 0.04278 0.00515 -0.05124 43 1D 0 -0.00095 0.00086 0.00064 -0.00470 0.01820 44 1D+1 0.00230 0.00101 0.00761 -0.00050 -0.00943 45 1D-1 0.00011 0.00057 0.00111 -0.00155 0.01665 46 1D+2 0.00153 0.00008 0.00323 0.00374 -0.00753 47 1D-2 -0.00222 -0.00092 -0.00688 0.00161 -0.00639 48 16 O 1S 0.00261 0.00173 0.00892 -0.00249 0.00523 49 1PX 0.00062 0.00323 0.00797 -0.01263 0.04642 50 1PY 0.00217 0.00000 0.00523 0.00503 0.00821 51 1PZ -0.00100 0.00172 -0.00124 -0.00824 0.06189 52 17 O 1S 0.00004 -0.00055 -0.00142 0.00483 -0.00962 53 1PX -0.00511 -0.00368 -0.02051 0.01054 -0.00837 54 1PY 0.00449 0.00091 0.01112 0.00287 -0.01429 55 1PZ -0.00504 -0.00268 -0.01919 -0.00465 0.04993 56 18 H 1S -0.00319 0.00443 0.00124 -0.01517 -0.01395 57 19 H 1S 0.01331 -0.01600 -0.00694 -0.00500 0.01296 11 12 13 14 15 11 1PY 0.92934 12 1PZ 0.00571 0.87190 13 4 C 1S 0.46480 -0.02157 1.08698 14 1PX -0.13859 0.12735 0.01383 0.99507 15 1PY -0.61300 0.04368 -0.01133 0.00748 0.97834 16 1PZ 0.09126 0.34332 0.01259 0.04879 0.00804 17 5 C 1S -0.00963 -0.00362 0.27549 0.39477 0.11924 18 1PX 0.02282 0.00172 -0.40861 -0.40572 -0.16346 19 1PY 0.01665 0.00877 -0.14128 -0.17570 0.03791 20 1PZ -0.00921 -0.01207 0.22375 0.37795 0.08640 21 6 C 1S -0.00078 0.00936 -0.00228 -0.00302 -0.00119 22 1PX 0.00268 -0.05823 0.01680 0.00759 0.01448 23 1PY -0.02150 -0.00841 -0.00538 -0.01115 0.00448 24 1PZ -0.00701 -0.10305 -0.01017 -0.02697 -0.01133 25 7 H 1S 0.01160 0.04287 -0.01459 -0.00770 0.01758 26 8 H 1S -0.04607 -0.02877 0.00586 0.00546 -0.00079 27 9 H 1S 0.00344 0.01276 0.04010 -0.01191 -0.05780 28 10 C 1S -0.14886 0.11798 -0.01347 0.00571 0.01774 29 1PX -0.23898 0.51903 -0.01635 -0.00250 0.03188 30 1PY 0.05920 -0.02920 -0.02584 -0.00266 0.03149 31 1PZ 0.02547 0.54200 -0.00013 -0.01907 -0.00558 32 11 C 1S -0.01085 -0.01443 0.31521 -0.34722 0.33915 33 1PX -0.02210 0.04411 0.35077 -0.04635 0.37973 34 1PY 0.01625 0.01850 -0.35353 0.40474 -0.22658 35 1PZ -0.01709 0.05235 -0.11080 0.36956 -0.07656 36 12 H 1S 0.05804 -0.00042 -0.01692 -0.02679 0.00000 37 13 H 1S -0.00030 -0.00452 0.05014 0.06146 0.01789 38 14 H 1S 0.06802 0.00625 -0.01223 0.01810 -0.00819 39 15 S 1S -0.00689 0.08086 -0.00045 0.00495 0.00349 40 1PX 0.00568 -0.03291 -0.00315 0.03340 -0.00256 41 1PY 0.00481 -0.01007 0.00535 -0.06323 -0.00590 42 1PZ 0.01121 -0.09941 -0.00280 0.04866 0.00815 43 1D 0 -0.00205 0.02831 0.00031 0.00072 0.00236 44 1D+1 0.00228 -0.01619 -0.00027 0.00907 0.00258 45 1D-1 -0.00355 0.03197 -0.00044 0.01136 0.00197 46 1D+2 0.00021 -0.00269 -0.00299 0.01284 -0.00141 47 1D-2 0.00177 -0.01128 -0.00294 -0.00679 -0.00463 48 16 O 1S -0.00200 0.00707 -0.00130 0.03021 0.00658 49 1PX -0.00577 0.08112 -0.00840 0.01027 0.00012 50 1PY -0.00238 0.02252 0.00748 0.00631 0.00745 51 1PZ -0.01371 0.12223 -0.00100 0.02391 0.00517 52 17 O 1S 0.00105 -0.00946 0.00018 -0.00233 -0.00203 53 1PX -0.00160 0.00379 0.00153 -0.02394 -0.00526 54 1PY 0.00034 -0.02322 -0.00203 0.02959 -0.00093 55 1PZ -0.01088 0.09532 0.00028 -0.02538 -0.00129 56 18 H 1S -0.01750 -0.02008 -0.01392 0.01196 -0.02411 57 19 H 1S -0.01676 0.00697 0.05045 -0.01589 -0.06755 16 17 18 19 20 16 1PZ 1.08229 17 5 C 1S -0.22018 1.10995 18 1PX 0.40138 0.00839 0.96133 19 1PY 0.09714 0.06829 0.01263 1.05514 20 1PZ 0.13242 -0.00672 -0.00563 -0.00502 0.94331 21 6 C 1S 0.00454 0.31371 0.31884 -0.35375 -0.16204 22 1PX -0.03160 -0.33572 -0.03087 0.32930 0.46650 23 1PY 0.00796 0.33878 0.32723 -0.22872 -0.16836 24 1PZ -0.03192 0.17333 0.46879 -0.16639 0.64877 25 7 H 1S -0.02796 0.00436 -0.00361 -0.00291 0.00742 26 8 H 1S -0.00375 0.03964 0.03435 -0.03879 -0.01775 27 9 H 1S 0.00998 0.00865 -0.00228 -0.00357 0.00045 28 10 C 1S -0.00491 0.01972 -0.03067 -0.01140 0.00673 29 1PX -0.02561 0.03155 -0.02784 -0.01582 0.05163 30 1PY 0.00481 0.01061 -0.01933 -0.00365 -0.00580 31 1PZ -0.04582 -0.00118 0.02718 0.00030 0.05051 32 11 C 1S 0.10126 -0.01892 0.00665 -0.01132 -0.01188 33 1PX 0.46176 -0.02093 0.02552 0.00897 0.01920 34 1PY -0.01872 -0.00712 -0.00383 -0.00565 0.01952 35 1PZ 0.56373 0.01320 0.00920 -0.00502 0.04315 36 12 H 1S 0.01404 0.56937 0.14317 0.78279 -0.07454 37 13 H 1S -0.03537 -0.01779 -0.00424 0.01425 0.00139 38 14 H 1S -0.01443 -0.01832 0.01956 0.00815 -0.00378 39 15 S 1S 0.01328 0.00225 0.00700 -0.00106 0.02186 40 1PX 0.06002 0.00210 -0.00214 -0.00129 0.00410 41 1PY -0.10728 -0.00004 -0.00341 0.00033 -0.00861 42 1PZ 0.09297 -0.00213 -0.00706 0.00002 -0.01967 43 1D 0 0.00236 0.00044 0.00316 -0.00006 0.00750 44 1D+1 0.01889 -0.00038 0.00044 0.00013 -0.00042 45 1D-1 0.01969 0.00065 0.00301 -0.00029 0.00860 46 1D+2 0.01962 0.00112 0.00079 -0.00046 0.00543 47 1D-2 -0.01795 0.00042 -0.00277 -0.00022 -0.00396 48 16 O 1S 0.05923 0.00089 0.00226 -0.00061 0.00892 49 1PX 0.02292 0.00588 0.00892 -0.00275 0.03820 50 1PY 0.02027 -0.00018 0.00363 0.00030 0.00693 51 1PZ 0.04784 0.00504 0.01360 -0.00154 0.04363 52 17 O 1S -0.00449 0.00037 -0.00119 -0.00015 -0.00110 53 1PX -0.04485 0.00054 -0.00365 -0.00003 -0.00594 54 1PY 0.05045 0.00028 0.00055 -0.00028 0.00290 55 1PZ -0.04872 0.00136 0.00591 -0.00022 0.01556 56 18 H 1S -0.00600 0.05163 -0.06511 -0.01260 0.02042 57 19 H 1S 0.00889 -0.00590 0.00926 0.00446 -0.00346 21 22 23 24 25 21 6 C 1S 1.10553 22 1PX 0.06157 1.06684 23 1PY 0.01330 0.01786 0.98729 24 1PZ -0.03206 -0.00194 -0.01008 1.06151 25 7 H 1S -0.00204 0.00703 0.00241 0.01099 0.82145 26 8 H 1S -0.01998 0.00604 0.02577 -0.00273 0.01036 27 9 H 1S 0.04762 -0.01751 -0.07092 0.00732 0.00380 28 10 C 1S 0.00416 -0.00139 0.00036 0.00105 0.55014 29 1PX 0.00683 0.00451 -0.00266 0.01219 -0.45212 30 1PY 0.00385 -0.00328 -0.00126 -0.00159 0.46095 31 1PZ -0.00304 0.01424 0.00056 0.02280 0.47597 32 11 C 1S 0.02354 -0.01661 0.02232 0.02480 0.00272 33 1PX 0.02281 -0.06897 0.02363 -0.08818 -0.01559 34 1PY -0.01521 -0.00300 -0.01584 -0.04643 -0.01665 35 1PZ -0.00742 -0.07021 -0.00562 -0.15374 -0.01262 36 12 H 1S -0.01842 0.01466 -0.01097 -0.00790 -0.00294 37 13 H 1S 0.57190 0.68593 0.20690 -0.34802 0.00082 38 14 H 1S 0.00406 -0.00404 0.00159 0.00334 -0.00042 39 15 S 1S -0.00020 -0.00348 0.00037 -0.00739 0.00039 40 1PX -0.00013 -0.01495 0.00020 -0.03004 0.00780 41 1PY 0.00005 0.02067 -0.00066 0.04105 0.00672 42 1PZ 0.00052 -0.02223 0.00115 -0.04185 0.06626 43 1D 0 -0.00007 0.00025 0.00009 0.00036 0.00873 44 1D+1 0.00014 -0.00417 0.00026 -0.00771 0.01163 45 1D-1 -0.00002 -0.00334 0.00008 -0.00693 -0.00953 46 1D+2 -0.00009 -0.00374 -0.00015 -0.00788 0.00066 47 1D-2 -0.00021 0.00368 -0.00037 0.00664 0.00095 48 16 O 1S 0.00019 -0.01035 0.00044 -0.02030 -0.00354 49 1PX -0.00069 -0.00621 -0.00024 -0.01408 -0.01256 50 1PY 0.00040 -0.00354 0.00040 -0.00629 0.00384 51 1PZ -0.00038 -0.00666 -0.00011 -0.01523 -0.03783 52 17 O 1S 0.00000 0.00053 -0.00016 0.00092 0.00002 53 1PX 0.00010 0.01046 -0.00068 0.02035 -0.00954 54 1PY -0.00008 -0.01073 0.00008 -0.02153 -0.00262 55 1PZ -0.00018 0.01220 -0.00050 0.02312 -0.02631 56 18 H 1S -0.00793 0.00977 -0.00750 -0.00518 0.04288 57 19 H 1S -0.00131 0.00104 -0.00156 -0.00063 0.01840 26 27 28 29 30 26 8 H 1S 0.85873 27 9 H 1S -0.01474 0.83942 28 10 C 1S -0.00759 -0.00999 1.12854 29 1PX -0.01229 -0.01205 -0.06686 1.08295 30 1PY -0.00105 -0.00586 -0.01290 -0.04001 1.17441 31 1PZ 0.00396 -0.00368 -0.00982 0.03893 0.00714 32 11 C 1S 0.00550 -0.00654 -0.02338 0.01420 -0.02089 33 1PX 0.00661 -0.00778 0.03057 -0.09530 0.04449 34 1PY -0.00398 0.00674 0.01841 -0.03109 0.01606 35 1PZ 0.00052 -0.00233 0.02294 -0.10866 0.04718 36 12 H 1S -0.01430 0.01116 -0.00775 -0.01133 -0.00586 37 13 H 1S -0.01126 -0.01187 0.00514 0.00773 0.00118 38 14 H 1S -0.00081 0.00930 0.00842 -0.00565 0.00553 39 15 S 1S 0.00057 -0.00061 0.00961 -0.04396 0.02679 40 1PX 0.00078 0.00107 0.06328 -0.09445 0.06357 41 1PY -0.00089 0.00017 -0.04587 0.09164 -0.02135 42 1PZ 0.00190 0.00151 0.09598 -0.17304 0.09987 43 1D 0 0.00020 -0.00021 -0.00086 -0.00663 0.00880 44 1D+1 0.00030 0.00025 0.02116 -0.03374 0.02327 45 1D-1 0.00008 -0.00053 -0.01115 0.01283 -0.00347 46 1D+2 -0.00004 0.00000 0.00798 -0.01003 0.01663 47 1D-2 -0.00021 0.00017 -0.01162 0.02496 -0.01052 48 16 O 1S 0.00041 -0.00046 0.00577 -0.01835 0.00157 49 1PX 0.00061 -0.00116 -0.01793 0.01104 -0.00047 50 1PY 0.00003 -0.00015 0.01490 -0.02993 0.02560 51 1PZ -0.00014 -0.00226 -0.03512 0.03468 -0.02293 52 17 O 1S -0.00019 0.00014 -0.00024 0.00369 0.00189 53 1PX -0.00115 -0.00025 -0.02978 0.05045 -0.02364 54 1PY 0.00021 0.00007 0.02018 -0.02674 0.00503 55 1PZ -0.00103 -0.00146 -0.05174 0.06767 -0.04616 56 18 H 1S 0.00041 -0.00247 0.00305 0.00264 0.01362 57 19 H 1S -0.00414 0.01838 0.54952 -0.16687 -0.79250 31 32 33 34 35 31 1PZ 1.15756 32 11 C 1S 0.01119 1.13750 33 1PX -0.13515 -0.02480 0.96639 34 1PY -0.05906 0.04819 0.02249 1.06767 35 1PZ -0.22856 0.03909 -0.13261 -0.06527 0.91749 36 12 H 1S 0.00075 -0.01189 -0.00805 0.01020 -0.00325 37 13 H 1S 0.00003 -0.00659 -0.00744 0.00555 0.00347 38 14 H 1S 0.00087 0.55478 0.11427 0.77347 -0.21996 39 15 S 1S -0.07125 0.01088 -0.05903 -0.02216 -0.08669 40 1PX -0.18031 -0.00327 0.00487 0.00301 0.00869 41 1PY 0.14927 0.02831 -0.01470 -0.00229 -0.00497 42 1PZ -0.21174 -0.02220 0.06379 0.02527 0.05772 43 1D 0 0.01043 0.00168 -0.02180 -0.01062 -0.03036 44 1D+1 -0.04186 -0.00390 0.00339 0.00064 -0.00279 45 1D-1 0.00931 -0.00314 -0.01663 -0.00767 -0.03185 46 1D+2 -0.02838 -0.00206 -0.00996 -0.00415 -0.01052 47 1D-2 0.04109 0.00208 0.01254 0.00754 0.02400 48 16 O 1S -0.03313 -0.00928 -0.02949 -0.01450 -0.04747 49 1PX 0.01855 0.03931 -0.11980 -0.05407 -0.16415 50 1PY -0.04543 0.02074 -0.06998 -0.01278 -0.08646 51 1PZ 0.00741 0.02603 -0.15486 -0.06286 -0.20595 52 17 O 1S -0.00689 0.00165 0.00293 0.00131 0.00812 53 1PX 0.05410 0.00516 0.00614 0.00187 0.01964 54 1PY -0.06221 -0.00992 0.00808 0.00191 0.00763 55 1PZ 0.08039 0.00804 -0.04003 -0.01699 -0.05007 56 18 H 1S 0.00393 0.55930 -0.61332 -0.16733 0.49698 57 19 H 1S -0.00515 0.00983 -0.01074 -0.00590 -0.00547 36 37 38 39 40 36 12 H 1S 0.85669 37 13 H 1S -0.01429 0.84552 38 14 H 1S 0.01977 -0.00372 0.85224 39 15 S 1S -0.00058 0.00056 0.00535 1.88050 40 1PX -0.00020 0.00063 0.00480 0.14690 0.80204 41 1PY 0.00096 -0.00021 0.01384 -0.16441 -0.06077 42 1PZ -0.00094 -0.00068 0.00757 -0.15683 -0.03568 43 1D 0 -0.00022 0.00006 -0.00338 0.09423 0.07393 44 1D+1 -0.00020 -0.00016 0.00051 0.02701 0.06195 45 1D-1 -0.00035 0.00020 -0.00067 0.03312 0.02103 46 1D+2 -0.00003 0.00031 -0.00229 -0.00505 -0.07132 47 1D-2 0.00038 0.00016 0.00415 -0.15346 -0.05439 48 16 O 1S -0.00051 0.00020 0.00145 0.05189 0.10923 49 1PX 0.00018 0.00140 0.00822 -0.13723 0.39214 50 1PY -0.00042 -0.00012 0.00553 -0.14131 -0.29701 51 1PZ -0.00091 0.00113 0.00529 0.03045 0.02141 52 17 O 1S 0.00015 0.00011 0.00080 0.06717 -0.32787 53 1PX 0.00049 0.00014 -0.00047 0.14883 -0.46129 54 1PY -0.00002 0.00020 -0.00379 0.13384 -0.38074 55 1PZ 0.00001 0.00037 -0.00340 -0.00655 0.37178 56 18 H 1S 0.00435 0.01087 -0.00802 0.00505 -0.00540 57 19 H 1S 0.00903 -0.00016 0.00396 0.00030 0.00337 41 42 43 44 45 41 1PY 0.82765 42 1PZ 0.03405 0.81838 43 1D 0 -0.08242 -0.02220 0.07277 44 1D+1 -0.01705 -0.05478 0.00430 0.05371 45 1D-1 0.01230 0.01416 0.00918 0.03958 0.04769 46 1D+2 -0.06764 0.01415 0.00037 -0.01440 0.00164 47 1D-2 0.06055 0.07149 -0.11013 -0.02980 -0.03315 48 16 O 1S 0.32585 0.03468 -0.06598 -0.00547 -0.01069 49 1PX -0.41332 -0.00057 -0.00844 -0.04427 -0.01414 50 1PY -0.57085 -0.13845 0.20344 0.01410 0.01271 51 1PZ -0.04576 0.57890 0.00873 0.15396 0.23784 52 17 O 1S -0.10314 0.11871 -0.05294 -0.04552 -0.02384 53 1PX -0.25011 0.42666 -0.12546 -0.17341 -0.13328 54 1PY 0.42827 0.15153 0.04253 -0.07164 0.02728 55 1PZ 0.08189 0.46764 0.19201 -0.16056 -0.09076 56 18 H 1S 0.03019 -0.01892 0.00078 -0.00525 -0.00657 57 19 H 1S -0.01816 0.00542 -0.00589 -0.00118 -0.00447 46 47 48 49 50 46 1D+2 0.09633 47 1D-2 -0.00365 0.20284 48 16 O 1S -0.05014 0.09101 1.88484 49 1PX 0.27382 0.13282 0.08244 1.62245 50 1PY 0.06464 -0.35158 0.21813 -0.14138 1.50549 51 1PZ -0.01044 -0.05052 -0.01625 -0.05351 0.01896 52 17 O 1S 0.04772 0.08510 0.04255 0.06757 -0.07502 53 1PX 0.03613 0.30138 0.06488 0.06182 -0.06682 54 1PY 0.27651 -0.17047 -0.07693 0.26400 0.10468 55 1PZ -0.09564 -0.17824 -0.05427 -0.08061 0.11901 56 18 H 1S -0.00331 0.00362 -0.00457 -0.00092 0.01000 57 19 H 1S -0.00687 0.00008 0.00501 -0.00715 -0.01421 51 52 53 54 55 51 1PZ 1.62595 52 17 O 1S -0.04432 1.87490 53 1PX -0.16103 -0.23090 1.49496 54 1PY -0.05416 -0.09836 -0.12709 1.62544 55 1PZ -0.22073 0.07409 0.02043 0.02692 1.63779 56 18 H 1S 0.01227 0.00241 0.01063 -0.00880 0.01090 57 19 H 1S -0.00058 0.00019 -0.00189 0.00628 -0.00004 56 57 56 18 H 1S 0.85243 57 19 H 1S 0.00050 0.82333 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10838 2 1PX 0.00000 0.99902 3 1PY 0.00000 0.00000 1.00225 4 1PZ 0.00000 0.00000 0.00000 0.94546 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1.07769 8 1PZ 0.00000 0.00000 1.05536 9 3 C 1S 0.00000 0.00000 0.00000 1.08876 10 1PX 0.00000 0.00000 0.00000 0.00000 0.90551 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 0.87190 13 4 C 1S 0.00000 0.00000 1.08698 14 1PX 0.00000 0.00000 0.00000 0.99507 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97834 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1.08229 17 5 C 1S 0.00000 1.10995 18 1PX 0.00000 0.00000 0.96133 19 1PY 0.00000 0.00000 0.00000 1.05514 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1.10553 22 1PX 0.00000 1.06684 23 1PY 0.00000 0.00000 0.98729 24 1PZ 0.00000 0.00000 0.00000 1.06151 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.82145 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 0.85873 27 9 H 1S 0.00000 0.83942 28 10 C 1S 0.00000 0.00000 1.12854 29 1PX 0.00000 0.00000 0.00000 1.08295 30 1PY 0.00000 0.00000 0.00000 0.00000 1.17441 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1PZ 1.15756 32 11 C 1S 0.00000 1.13750 33 1PX 0.00000 0.00000 0.96639 34 1PY 0.00000 0.00000 0.00000 1.06767 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.91749 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 12 H 1S 0.85669 37 13 H 1S 0.00000 0.84552 38 14 H 1S 0.00000 0.00000 0.85224 39 15 S 1S 0.00000 0.00000 0.00000 1.88050 40 1PX 0.00000 0.00000 0.00000 0.00000 0.80204 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1PY 0.82765 42 1PZ 0.00000 0.81838 43 1D 0 0.00000 0.00000 0.07277 44 1D+1 0.00000 0.00000 0.00000 0.05371 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.04769 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1D+2 0.09633 47 1D-2 0.00000 0.20284 48 16 O 1S 0.00000 0.00000 1.88484 49 1PX 0.00000 0.00000 0.00000 1.62245 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50549 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1PZ 1.62595 52 17 O 1S 0.00000 1.87490 53 1PX 0.00000 0.00000 1.49496 54 1PY 0.00000 0.00000 0.00000 1.62544 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63779 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 0.85243 57 19 H 1S 0.00000 0.82333 Gross orbital populations: 1 1 1 C 1S 1.10838 2 1PX 0.99902 3 1PY 1.00225 4 1PZ 0.94546 5 2 C 1S 1.11340 6 1PX 1.01334 7 1PY 1.07769 8 1PZ 1.05536 9 3 C 1S 1.08876 10 1PX 0.90551 11 1PY 0.92934 12 1PZ 0.87190 13 4 C 1S 1.08698 14 1PX 0.99507 15 1PY 0.97834 16 1PZ 1.08229 17 5 C 1S 1.10995 18 1PX 0.96133 19 1PY 1.05514 20 1PZ 0.94331 21 6 C 1S 1.10553 22 1PX 1.06684 23 1PY 0.98729 24 1PZ 1.06151 25 7 H 1S 0.82145 26 8 H 1S 0.85873 27 9 H 1S 0.83942 28 10 C 1S 1.12854 29 1PX 1.08295 30 1PY 1.17441 31 1PZ 1.15756 32 11 C 1S 1.13750 33 1PX 0.96639 34 1PY 1.06767 35 1PZ 0.91749 36 12 H 1S 0.85669 37 13 H 1S 0.84552 38 14 H 1S 0.85224 39 15 S 1S 1.88050 40 1PX 0.80204 41 1PY 0.82765 42 1PZ 0.81838 43 1D 0 0.07277 44 1D+1 0.05371 45 1D-1 0.04769 46 1D+2 0.09633 47 1D-2 0.20284 48 16 O 1S 1.88484 49 1PX 1.62245 50 1PY 1.50549 51 1PZ 1.62595 52 17 O 1S 1.87490 53 1PX 1.49496 54 1PY 1.62544 55 1PZ 1.63779 56 18 H 1S 0.85243 57 19 H 1S 0.82333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055104 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259795 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795502 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142668 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069735 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221175 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 0.821446 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858734 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839418 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543458 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089046 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856686 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845518 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852237 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801906 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638723 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633090 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852432 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823326 Mulliken charges: 1 1 C -0.055104 2 C -0.259795 3 C 0.204498 4 C -0.142668 5 C -0.069735 6 C -0.221175 7 H 0.178554 8 H 0.141266 9 H 0.160582 10 C -0.543458 11 C -0.089046 12 H 0.143314 13 H 0.154482 14 H 0.147763 15 S 1.198094 16 O -0.638723 17 O -0.633090 18 H 0.147568 19 H 0.176674 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086162 2 C -0.099213 3 C 0.204498 4 C -0.142668 5 C 0.073579 6 C -0.066693 10 C -0.188231 11 C 0.206285 15 S 1.198094 16 O -0.638723 17 O -0.633090 APT charges: 1 1 C 0.118597 2 C -0.407776 3 C 0.488905 4 C -0.430427 5 C 0.039341 6 C -0.439107 7 H 0.186769 8 H 0.172887 9 H 0.183931 10 C -0.885409 11 C 0.039714 12 H 0.161241 13 H 0.201007 14 H 0.185727 15 S 1.399761 16 O -0.536441 17 O -0.835804 18 H 0.129377 19 H 0.227683 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291484 2 C -0.223846 3 C 0.488905 4 C -0.430427 5 C 0.200582 6 C -0.238100 10 C -0.470956 11 C 0.354818 15 S 1.399761 16 O -0.536441 17 O -0.835804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8180 Y= 0.5594 Z= -0.3811 Tot= 2.8981 N-N= 3.373138233607D+02 E-N=-6.031447269135D+02 KE=-3.430464216026D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168744 -0.903593 2 O -1.101668 -1.079785 3 O -1.080574 -0.893132 4 O -1.018436 -1.014052 5 O -0.992408 -1.003324 6 O -0.905661 -0.908843 7 O -0.848895 -0.859801 8 O -0.775883 -0.777235 9 O -0.747688 -0.660335 10 O -0.716786 -0.679491 11 O -0.636846 -0.621374 12 O -0.613521 -0.578989 13 O -0.593739 -0.609625 14 O -0.561429 -0.453638 15 O -0.544907 -0.420596 16 O -0.540181 -0.425887 17 O -0.531503 -0.525534 18 O -0.518622 -0.427137 19 O -0.513099 -0.530771 20 O -0.496812 -0.469557 21 O -0.481655 -0.445765 22 O -0.457793 -0.442615 23 O -0.443701 -0.332552 24 O -0.436204 -0.436595 25 O -0.427630 -0.277593 26 O -0.401397 -0.384050 27 O -0.380370 -0.366189 28 O -0.343888 -0.288660 29 O -0.312824 -0.335604 30 V -0.038794 -0.289069 31 V -0.013160 -0.177899 32 V 0.022804 -0.163385 33 V 0.030636 -0.239122 34 V 0.040736 -0.195761 35 V 0.088668 -0.205657 36 V 0.100897 -0.069117 37 V 0.138660 -0.214486 38 V 0.140131 -0.210248 39 V 0.156088 -0.225779 40 V 0.165508 -0.197085 41 V 0.179596 -0.216256 42 V 0.185512 -0.207813 43 V 0.189872 -0.214374 44 V 0.203162 -0.217381 45 V 0.205690 -0.239018 46 V 0.209849 -0.244623 47 V 0.210880 -0.255820 48 V 0.212374 -0.238436 49 V 0.219709 -0.221964 50 V 0.221245 -0.212574 51 V 0.222702 -0.224488 52 V 0.234477 -0.256057 53 V 0.279167 -0.063801 54 V 0.288575 -0.119635 55 V 0.294466 -0.095730 56 V 0.299812 -0.102746 57 V 0.331020 -0.035804 Total kinetic energy from orbitals=-3.430464216026D+01 Exact polarizability: 159.971 11.110 117.253 -17.456 0.056 47.195 Approx polarizability: 127.268 14.944 106.603 -18.810 -1.831 37.931 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 --- -352.0280 -0.2978 -0.1887 -0.0215 1.0115 1.7882 Low frequencies --- 2.9010 66.1641 96.0264 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2853650 37.3588855 41.2756924 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 -- -352.0280 66.1641 96.0264 Red. masses -- 7.2614 7.5124 5.8380 Frc consts -- 0.5302 0.0194 0.0317 IR Inten -- 33.3378 3.0348 0.9220 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 0.10 -0.02 0.03 7 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 8 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.22 10 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 13 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 14 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 15 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 16 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.16 17 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 18 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 19 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7827 158.3102 218.1925 Red. masses -- 5.0081 13.1284 5.5431 Frc consts -- 0.0343 0.1939 0.1555 IR Inten -- 3.9415 6.9480 38.8379 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 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 8 1 0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 -0.05 0.16 9 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.02 0.06 0.21 10 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 11 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 12 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 13 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.07 -0.25 14 1 -0.11 -0.09 0.17 0.04 0.01 -0.13 0.22 0.13 0.33 15 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 16 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 17 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 18 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 19 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.18 0.13 -0.37 7 8 9 A A A Frequencies -- 239.3179 291.8336 303.9553 Red. masses -- 3.7038 10.5370 10.9166 Frc consts -- 0.1250 0.5287 0.5942 IR Inten -- 8.3491 42.1246 109.4846 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 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 8 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 0.02 -0.02 0.00 9 1 0.22 0.00 0.38 0.04 0.00 0.05 0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 -0.09 -0.07 -0.19 -0.05 -0.12 -0.18 11 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 0.05 0.07 -0.01 12 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 0.05 -0.03 0.16 13 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 -0.08 0.00 -0.11 14 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 15 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 0.25 -0.13 0.20 16 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 -0.47 0.19 -0.20 17 8 -0.02 -0.06 0.02 0.00 -0.31 -0.11 -0.01 0.23 -0.09 18 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.14 -0.24 19 1 0.00 0.00 -0.16 -0.11 -0.08 -0.44 0.03 -0.15 -0.34 10 11 12 A A A Frequencies -- 348.1120 419.6714 436.5775 Red. masses -- 2.7372 2.6542 2.5803 Frc consts -- 0.1954 0.2754 0.2898 IR Inten -- 15.5640 4.4547 8.3047 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 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 8 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 9 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 10 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 11 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 12 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 13 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 14 1 -0.28 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 16 8 -0.05 0.04 -0.09 0.01 0.00 -0.03 -0.02 0.01 0.00 17 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.07 -0.06 19 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 13 14 15 A A A Frequencies -- 448.2736 489.4106 558.2168 Red. masses -- 2.8238 4.8022 6.7799 Frc consts -- 0.3343 0.6777 1.2447 IR Inten -- 7.6321 0.5062 1.3806 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 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 8 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 9 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 10 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 11 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 12 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 13 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 14 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 15 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 17 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 19 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 16 17 18 A A A Frequencies -- 707.6879 712.7159 747.3620 Red. masses -- 1.4396 1.7003 1.1260 Frc consts -- 0.4248 0.5089 0.3706 IR Inten -- 21.2738 0.8411 7.4961 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 0.06 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 0.02 0.03 -0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 8 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.13 0.05 0.00 0.09 9 1 0.05 0.01 0.13 -0.22 -0.01 -0.48 0.04 -0.01 0.08 10 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 11 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 -0.17 0.00 -0.37 0.04 0.00 0.08 0.05 0.00 0.10 13 1 -0.02 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 14 1 0.31 0.08 0.42 0.23 0.11 0.45 0.15 0.05 0.24 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.40 -0.07 -0.52 -0.21 -0.09 -0.28 -0.13 -0.04 -0.18 19 1 0.05 -0.02 0.14 0.10 -0.02 0.16 -0.28 0.09 -0.62 19 20 21 A A A Frequencies -- 813.7781 822.3822 855.4501 Red. masses -- 1.2854 5.2337 2.8851 Frc consts -- 0.5015 2.0855 1.2439 IR Inten -- 51.6919 5.3697 28.7838 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 0.15 -0.08 0.23 0.34 0.16 0.01 -0.10 0.18 -0.15 8 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.15 -0.04 10 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 12 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 13 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 14 1 -0.10 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 16 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.04 -0.02 18 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 19 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 22 23 24 A A A Frequencies -- 893.2736 897.8346 945.4890 Red. masses -- 4.4734 1.5981 1.5381 Frc consts -- 2.1031 0.7590 0.8101 IR Inten -- 84.2289 16.0432 6.2959 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 0.01 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 0.14 -0.12 0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 8 1 0.08 0.06 -0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 9 1 -0.02 -0.13 -0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 10 6 -0.10 -0.08 0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 11 6 -0.06 0.11 0.02 0.00 0.03 0.00 0.06 0.04 -0.06 12 1 0.25 0.07 0.09 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 13 1 0.21 -0.10 0.25 -0.16 0.01 -0.33 0.00 0.03 0.11 14 1 0.05 0.17 0.30 -0.03 0.06 0.10 -0.24 0.12 0.20 15 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 16 8 0.10 0.29 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 17 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 18 1 0.05 0.10 0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 19 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6578 962.5797 985.6897 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0113 1.4655 3.7720 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 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 8 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 9 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.21 0.06 0.17 0.23 -0.03 0.55 0.13 -0.01 0.27 13 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 14 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 17 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 18 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 19 1 -0.31 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.4666 1058.0990 1106.3769 Red. masses -- 1.3831 1.2671 1.7928 Frc consts -- 0.8822 0.8358 1.2929 IR Inten -- 122.5782 19.8541 4.0093 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 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 8 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.03 9 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 10 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 11 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 12 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 13 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 14 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 15 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 17 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 18 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 19 1 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1166.9251 1178.4932 1194.4486 Red. masses -- 1.3701 11.5278 1.0587 Frc consts -- 1.0992 9.4330 0.8899 IR Inten -- 12.0116 266.8236 1.8209 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 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 8 1 0.34 0.45 -0.17 0.13 0.19 -0.07 0.36 0.48 -0.18 9 1 -0.29 0.02 0.15 -0.11 0.02 0.07 -0.24 0.08 0.12 10 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 12 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 13 1 -0.13 0.53 0.07 -0.05 0.21 0.03 0.15 -0.63 -0.08 14 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.00 0.01 15 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 17 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 18 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 19 1 -0.18 0.01 0.07 -0.03 0.01 0.25 -0.02 0.01 0.00 34 35 36 A A A Frequencies -- 1271.4468 1301.9616 1322.5757 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1462 1.2397 IR Inten -- 1.0055 27.0926 23.0559 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 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 8 1 0.05 0.05 -0.03 0.13 0.15 -0.06 0.08 0.14 -0.04 9 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 12 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 13 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 14 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 19 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 37 38 39 A A A Frequencies -- 1359.7001 1382.1794 1448.1565 Red. masses -- 1.9052 1.9549 6.5225 Frc consts -- 2.0753 2.2005 8.0592 IR Inten -- 7.2033 14.5518 16.7046 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 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 8 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 9 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 10 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 11 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 12 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 13 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 14 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 19 1 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.5967 1650.9867 1658.7388 Red. masses -- 8.3336 9.6257 9.8555 Frc consts -- 12.1428 15.4586 15.9766 IR Inten -- 140.2817 98.4858 18.1927 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 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 8 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.04 10 6 0.20 0.14 -0.14 -0.32 -0.12 0.14 0.18 0.06 -0.08 11 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 12 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 14 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.22 0.06 0.05 0.19 0.07 -0.08 0.06 0.02 -0.03 19 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 43 44 45 A A A Frequencies -- 1734.2374 2707.7040 2709.9128 Red. masses -- 9.6142 1.0962 1.0939 Frc consts -- 17.0365 4.7354 4.7331 IR Inten -- 48.7221 34.8784 63.5063 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 -0.01 -0.01 -0.06 0.06 0.07 -0.49 0.40 0.53 8 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 12 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 13 1 -0.09 -0.25 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 0.59 0.08 -0.49 -0.08 -0.01 0.06 19 1 0.00 -0.02 0.00 0.02 0.07 0.00 0.16 0.52 -0.03 46 47 48 A A A Frequencies -- 2743.9026 2746.8411 2756.5004 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7558 4.7993 IR Inten -- 62.5244 50.1955 71.6769 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 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 8 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 9 1 0.07 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 19 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2024 2765.5663 2775.9833 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7461 4.8426 4.7895 IR Inten -- 225.1273 209.6569 111.9082 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 0.03 -0.03 -0.04 0.09 -0.09 -0.10 -0.29 0.28 0.33 8 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 0.08 -0.08 -0.04 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 -0.04 -0.17 0.02 10 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 0.01 0.08 -0.01 13 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 0.11 0.03 -0.05 14 1 0.07 0.70 -0.19 0.02 0.21 -0.06 0.02 0.17 -0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 -0.10 -0.02 0.09 19 1 0.03 0.11 0.00 0.06 0.23 0.00 -0.19 -0.76 0.01 ------------------- - 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 -- 897.303802612.436333048.88092 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00497 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 0.03315 0.02841 Rotational constants (GHZ): 2.01129 0.69083 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346299.4 (Joules/Mol) 82.76755 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.20 138.16 155.08 227.77 313.93 (Kelvin) 344.32 419.88 437.32 500.85 603.81 628.14 644.96 704.15 803.15 1018.20 1025.44 1075.29 1170.84 1183.22 1230.80 1285.22 1291.78 1360.35 1374.98 1384.94 1418.19 1497.00 1522.37 1591.83 1678.94 1695.59 1718.54 1829.33 1873.23 1902.89 1956.30 1988.65 2083.57 2262.61 2375.40 2386.55 2495.18 3895.78 3898.96 3947.86 3952.09 3965.98 3972.75 3979.03 3994.02 Zero-point correction= 0.131898 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.477 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.864 Vibration 1 0.598 1.970 4.264 Vibration 2 0.603 1.952 3.533 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.974 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 1.427 0.893 Vibration 11 0.797 1.390 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 0.856643D-44 -44.067200 -101.468478 Total V=0 0.399730D+17 16.601767 38.226981 Vib (Bot) 0.104563D-57 -57.980623 -133.505319 Vib (Bot) 1 0.311872D+01 0.493976 1.137423 Vib (Bot) 2 0.213881D+01 0.330173 0.760250 Vib (Bot) 3 0.190111D+01 0.279008 0.642440 Vib (Bot) 4 0.127768D+01 0.106423 0.245048 Vib (Bot) 5 0.907240D+00 -0.042278 -0.097348 Vib (Bot) 6 0.819586D+00 -0.086405 -0.198955 Vib (Bot) 7 0.654625D+00 -0.184007 -0.423692 Vib (Bot) 8 0.624274D+00 -0.204625 -0.471166 Vib (Bot) 9 0.530649D+00 -0.275193 -0.633655 Vib (Bot) 10 0.418502D+00 -0.378302 -0.871073 Vib (Bot) 11 0.397045D+00 -0.401160 -0.923705 Vib (Bot) 12 0.383086D+00 -0.416704 -0.959496 Vib (Bot) 13 0.338961D+00 -0.469850 -1.081869 Vib (Bot) 14 0.278910D+00 -0.554536 -1.276866 Vib (V=0) 0.487914D+03 2.688343 6.190139 Vib (V=0) 1 0.365855D+01 0.563309 1.297066 Vib (V=0) 2 0.269648D+01 0.430797 0.991946 Vib (V=0) 3 0.246577D+01 0.391952 0.902503 Vib (V=0) 4 0.187203D+01 0.272313 0.627024 Vib (V=0) 5 0.153590D+01 0.186362 0.429115 Vib (V=0) 6 0.146006D+01 0.164372 0.378480 Vib (V=0) 7 0.132373D+01 0.121800 0.280455 Vib (V=0) 8 0.129982D+01 0.113884 0.262228 Vib (V=0) 9 0.122910D+01 0.089588 0.206283 Vib (V=0) 10 0.115203D+01 0.061464 0.141526 Vib (V=0) 11 0.113847D+01 0.056322 0.129686 Vib (V=0) 12 0.112988D+01 0.053034 0.122116 Vib (V=0) 13 0.110407D+01 0.042995 0.098999 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 0.956994D+06 5.980909 13.771552 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002670 -0.000003392 0.000001544 2 6 0.000004129 -0.000002360 -0.000004980 3 6 -0.000027672 -0.000004215 -0.000005887 4 6 -0.000006638 0.000021835 0.000017318 5 6 0.000003398 -0.000002286 -0.000003934 6 6 -0.000001833 0.000004252 0.000000615 7 1 -0.000006579 -0.000002884 -0.000016324 8 1 0.000000009 -0.000000034 0.000000119 9 1 -0.000000199 -0.000000048 0.000000072 10 6 0.000008136 0.000012919 -0.000003819 11 6 -0.000008274 -0.000001712 -0.000007001 12 1 0.000000228 -0.000000036 0.000000097 13 1 0.000000127 0.000000113 0.000000182 14 1 0.000008817 -0.000003427 -0.000005494 15 16 0.000021873 -0.000004672 0.000032713 16 8 0.000001784 -0.000026586 0.000010156 17 8 0.000008788 0.000000355 -0.000000537 18 1 0.000007490 -0.000000498 0.000000382 19 1 -0.000010912 0.000012676 -0.000015223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032713 RMS 0.000009909 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 0.000126367 RMS 0.000030178 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 --- -0.04937 0.00560 0.00718 0.00865 0.01095 Eigenvalues --- 0.01711 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02619 0.02789 0.03048 0.03307 0.04257 Eigenvalues --- 0.04719 0.06361 0.07156 0.08027 0.08476 Eigenvalues --- 0.10302 0.10760 0.10943 0.11129 0.11242 Eigenvalues --- 0.11374 0.14277 0.14805 0.14990 0.16465 Eigenvalues --- 0.20319 0.24755 0.26092 0.26240 0.26409 Eigenvalues --- 0.26897 0.27405 0.27553 0.27990 0.28044 Eigenvalues --- 0.31099 0.40353 0.41657 0.43506 0.45660 Eigenvalues --- 0.49728 0.64041 0.64493 0.67268 0.71100 Eigenvalues --- 0.96722 Eigenvectors required to have negative eigenvalues: R16 D19 D17 D27 R18 1 -0.74570 -0.32290 -0.27504 0.21005 0.16823 D30 A28 R7 R6 R9 1 0.16610 -0.15411 0.12917 -0.11386 0.11305 Angle between quadratic step and forces= 79.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037831 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55919 0.00000 0.00000 -0.00002 -0.00002 2.55917 R2 2.73631 0.00001 0.00000 0.00002 0.00002 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76107 0.00000 0.00000 0.00003 0.00003 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75778 -0.00002 0.00000 0.00007 0.00007 2.75785 R7 2.59244 -0.00001 0.00000 -0.00004 -0.00004 2.59240 R8 2.75651 0.00000 0.00000 0.00006 0.00006 2.75657 R9 2.59002 -0.00004 0.00000 -0.00010 -0.00010 2.58993 R10 2.55904 0.00000 0.00000 -0.00003 -0.00003 2.55901 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 2.05048 -0.00001 0.00000 0.00000 0.00000 2.05049 R14 2.04581 -0.00001 0.00000 -0.00001 -0.00001 2.04580 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92491 -0.00004 0.00000 0.00112 0.00112 3.92602 R17 2.04834 -0.00001 0.00000 -0.00004 -0.00004 2.04830 R18 2.74764 -0.00001 0.00000 -0.00011 -0.00011 2.74753 R19 2.69828 -0.00001 0.00000 0.00000 0.00000 2.69828 A1 2.10879 0.00000 0.00000 -0.00001 -0.00001 2.10878 A2 2.12108 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 -0.00001 0.00000 0.00001 0.00001 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10307 0.00002 0.00000 -0.00005 -0.00005 2.10303 A9 2.12248 -0.00003 0.00000 0.00004 0.00004 2.12252 A10 2.06229 0.00001 0.00000 -0.00004 -0.00004 2.06225 A11 2.11009 -0.00007 0.00000 0.00006 0.00006 2.11016 A12 2.10302 0.00006 0.00000 -0.00003 -0.00003 2.10299 A13 2.12384 -0.00001 0.00000 0.00003 0.00003 2.12387 A14 2.04204 0.00001 0.00000 -0.00002 -0.00002 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A17 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14661 0.00001 0.00000 0.00004 0.00004 2.14664 A20 2.12633 0.00001 0.00000 0.00005 0.00005 2.12638 A21 1.94798 -0.00001 0.00000 0.00000 0.00000 1.94797 A22 2.13131 0.00001 0.00000 -0.00009 -0.00009 2.13122 A23 1.67323 -0.00012 0.00000 -0.00018 -0.00018 1.67305 A24 2.16432 -0.00001 0.00000 0.00006 0.00006 2.16438 A25 1.72866 0.00010 0.00000 0.00037 0.00037 1.72903 A26 1.97815 0.00000 0.00000 0.00007 0.00007 1.97823 A27 1.43333 0.00000 0.00000 -0.00044 -0.00044 1.43289 A28 2.24689 0.00001 0.00000 0.00008 0.00008 2.24697 A29 2.12814 -0.00013 0.00000 0.00009 0.00009 2.12823 D1 -0.02013 -0.00001 0.00000 0.00000 0.00000 -0.02013 D2 -3.14135 -0.00001 0.00000 0.00001 0.00001 -3.14134 D3 3.12234 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00112 0.00000 0.00000 0.00001 0.00001 0.00113 D5 0.00487 0.00000 0.00000 -0.00002 -0.00002 0.00484 D6 -3.13478 0.00001 0.00000 -0.00002 -0.00002 -3.13481 D7 -3.13757 0.00000 0.00000 -0.00002 -0.00002 -3.13759 D8 0.00597 0.00000 0.00000 -0.00002 -0.00002 0.00595 D9 0.01000 0.00000 0.00000 0.00005 0.00005 0.01004 D10 3.02977 -0.00003 0.00000 0.00006 0.00006 3.02983 D11 3.13207 0.00000 0.00000 0.00004 0.00004 3.13211 D12 -0.13134 -0.00002 0.00000 0.00005 0.00005 -0.13130 D13 0.01414 0.00001 0.00000 -0.00007 -0.00007 0.01407 D14 3.02267 0.00000 0.00000 -0.00018 -0.00018 3.02249 D15 -3.00419 0.00003 0.00000 -0.00008 -0.00008 -3.00427 D16 0.00434 0.00002 0.00000 -0.00019 -0.00019 0.00415 D17 2.77210 0.00002 0.00000 0.00015 0.00015 2.77225 D18 0.03371 -0.00001 0.00000 -0.00013 -0.00013 0.03359 D19 -0.49638 0.00000 0.00000 0.00016 0.00016 -0.49622 D20 3.04842 -0.00003 0.00000 -0.00012 -0.00012 3.04830 D21 -0.02959 -0.00002 0.00000 0.00005 0.00005 -0.02953 D22 3.12316 -0.00001 0.00000 0.00006 0.00006 3.12322 D23 -3.03867 0.00001 0.00000 0.00016 0.00016 -3.03852 D24 0.11407 0.00001 0.00000 0.00016 0.00016 0.11423 D25 -2.90402 0.00005 0.00000 0.00022 0.00022 -2.90380 D26 -1.07940 0.00009 0.00000 0.00051 0.00051 -1.07889 D27 0.39441 0.00001 0.00000 -0.00013 -0.00013 0.39428 D28 0.10141 0.00003 0.00000 0.00010 0.00010 0.10151 D29 1.92603 0.00007 0.00000 0.00040 0.00040 1.92643 D30 -2.88334 -0.00001 0.00000 -0.00025 -0.00025 -2.88359 D31 0.02043 0.00001 0.00000 0.00000 0.00000 0.02043 D32 -3.12318 0.00001 0.00000 0.00000 0.00000 -3.12319 D33 -3.13279 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D34 0.00678 0.00000 0.00000 -0.00001 -0.00001 0.00677 D35 0.98877 0.00000 0.00000 -0.00031 -0.00031 0.98846 D36 -3.13224 0.00000 0.00000 -0.00037 -0.00037 -3.13260 D37 -1.16843 -0.00001 0.00000 -0.00038 -0.00038 -1.16881 D38 1.82018 -0.00001 0.00000 0.00023 0.00023 1.82041 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001787 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-4.319253D-08 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(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3706 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,16) 2.077 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.454 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8247 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5291 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6087 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3786 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.003 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5119 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4972 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6091 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1607 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.8995 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 120.4941 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 121.6871 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0003 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3094 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1827 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9397 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8775 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9915 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8296 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6108 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.115 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8688 -DE/DX = -0.0001 ! ! A24 A(4,11,18) 124.0063 -DE/DX = 0.0 ! ! A25 A(14,11,16) 99.0448 -DE/DX = 0.0001 ! ! A26 A(14,11,18) 113.3399 -DE/DX = 0.0 ! ! A27 A(16,11,18) 82.1236 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7372 -DE/DX = 0.0 ! ! A29 A(11,16,15) 121.9334 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -1.1532 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9859 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8969 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0642 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2789 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6098 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7694 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.342 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5728 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.593 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4543 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5255 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8104 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1864 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1274 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2486 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8296 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9317 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4407 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6613 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6951 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.944 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.1032 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5358 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.388 -DE/DX = 0.0001 ! ! D26 D(3,4,11,16) -61.8451 -DE/DX = 0.0001 ! ! D27 D(3,4,11,18) 22.5983 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8104 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 110.3533 -DE/DX = 0.0001 ! ! D30 D(5,4,11,18) -165.2033 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1706 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9452 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4959 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3883 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 56.6521 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) -179.464 -DE/DX = 0.0 ! ! D37 D(18,11,16,15) -66.9461 -DE/DX = 0.0 ! ! D38 D(17,15,16,11) 104.2887 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RPM6|ZDO|C8H8O2S1|MW4015|16-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,2.7333978322,-1.1031017641,-0.4728746146|C,1 .5875903582,-1.5447459529,0.0981845758|C,0.5943373246,-0.618761599,0.6 374449621|C,0.8745037786,0.8092516314,0.5278851494|C,2.1124622101,1.21 97868619,-0.1253218756|C,3.0047417291,0.3142522075,-0.5918647997|H,-1. 2367180659,-0.5261735855,1.7859779642|H,3.4817124327,-1.7955470516,-0. 8588751767|H,1.3743863937,-2.608752879,0.1925490415|C,-0.6145412053,-1 .0815291365,1.0918222539|C,-0.0664882166,1.7403910631,0.8828624455|H,2 .2943753059,2.2915942746,-0.2126510622|H,3.9365530589,0.6168351835,-1. 0642965778|H,0.0274827163,2.7860179069,0.6137612778|S,-1.98306648,-0.1 9586233,-0.6004375089|O,-1.4772906457,1.1654394271,-0.5288300231|O,-3. 2462651816,-0.703506992,-0.1698201982|H,-0.8866625529,1.5442531056,1.5 638638143|H,-0.8574817922,-2.1365093712,1.0948453524||Version=EM64W-G0 9RevD.01|State=1-A|HF=-0.0037277|RMSD=1.389e-009|RMSF=9.909e-006|ZeroP oint=0.1318985|Thermal=0.1421256|Dipole=1.1051816,0.2379458,-0.148426| DipoleDeriv=-0.0277186,0.2433541,0.0421297,0.1598049,0.4130046,-0.0058 184,0.0196361,-0.1135152,-0.0294959,-0.564879,-0.3381582,0.0181013,0.1 130649,-0.3247218,-0.0117185,0.154358,0.1953162,-0.3337284,0.9158626,0 .3599416,-0.0104695,-0.1278194,0.3059485,0.1365007,-0.2353849,-0.11988 65,0.2449046,-0.3891965,0.4186911,0.0548988,0.1074957,-0.6465862,-0.11 8873,0.0145991,-0.197672,-0.2554989,0.2398006,-0.3529826,-0.1348456,-0 .0081234,-0.1434967,0.0229067,-0.130638,0.1644381,0.0217203,-0.4417663 ,0.1811904,0.0603411,0.0578399,-0.5733752,-0.0731166,0.0825698,-0.0830 071,-0.3021793,0.2432374,0.0630584,-0.0472516,-0.0857201,0.0311931,0.0 301354,0.065161,-0.0009179,0.2858757,0.2305627,-0.0638933,-0.0291627,- 0.1575612,0.1344075,0.055634,-0.0543992,0.0266525,0.1536922,0.0915326, 0.0202746,0.0323172,0.0026007,0.3047653,-0.0294342,0.0344106,-0.014274 9,0.1554945,-1.4119672,-0.3869974,-0.1308796,0.1364997,-0.4836933,0.07 78662,-0.3094835,0.0267528,-0.7605652,0.2025409,-0.456742,0.0404668,-0 .0897023,-0.0345996,0.0837506,0.2388172,-0.151594,-0.048798,0.09294,0. 0557233,0.0261664,0.0650425,0.2705602,-0.0064771,0.0230728,-0.0254407, 0.1202229,0.3151488,0.0032774,-0.0498216,0.0888797,0.090649,-0.0343619 ,-0.0768458,-0.0032456,0.1972219,0.0974456,0.0027542,0.0054845,-0.0141 395,0.3443267,0.0280065,0.0098599,-0.0718638,0.1154083,2.1507665,0.496 1268,0.1924207,-0.228207,1.1008047,-0.2802468,-0.2742662,-0.1327846,0. 9477128,-0.6174692,0.1596495,0.1502718,0.121311,-0.529516,0.3103165,-0 .080161,0.1982967,-0.4623371,-1.4304408,-0.3802519,-0.1479268,-0.20175 7,-0.6432343,-0.1151711,0.5301936,0.1507527,-0.4337379,0.1431401,-0.08 51142,-0.0715119,-0.0031797,0.0583717,0.0004039,-0.0497716,0.1420702,0 .1866184,0.1604574,0.0600547,-0.0007178,0.0636131,0.3251278,-0.0703402 ,0.0382192,0.0099253,0.197465|Polar=159.5784435,11.9880915,117.5586915 ,-17.5029967,0.9403999,47.2829909|HyperPolar=-250.5321001,244.4971472, 31.6707207,28.0973094,-429.1052094,-3.0475502,45.7340658,-174.0792875, 34.8175316,-96.3994183|PG=C01 [X(C8H8O2S1)]|NImag=1||0.64262153,0.0804 8871,0.58258663,-0.25234782,-0.03469664,0.26732662,-0.38200439,-0.0904 5614,0.16105710,0.65774521,-0.14213954,-0.12290877,0.07062315,0.078775 24,0.55313173,0.15966383,0.04353059,-0.13928989,-0.26132420,-0.0306973 4,0.26718816,-0.06126174,-0.01221814,0.03365620,-0.12801851,0.09204365 ,0.02997682,0.67319577,0.01615447,0.02069000,-0.00808157,0.08272266,-0 .15671955,-0.04756751,0.05708120,0.61686012,0.03293811,0.00588603,-0.0 1158607,0.03506204,-0.05220861,-0.08855489,-0.22121646,-0.00374271,0.2 6161169,-0.01682655,-0.01896592,0.00619369,0.02183396,0.01321673,-0.00 713606,-0.09104302,-0.05550783,0.01269579,0.61902445,0.00608471,0.0022 3102,-0.00276042,0.00942192,-0.03787636,-0.00348023,-0.00508614,-0.234 14770,-0.00069177,-0.07999247,0.67025899,0.00660745,0.00865426,-0.0067 7599,-0.00779460,-0.00864117,0.01056401,0.01351415,0.02080366,-0.07478 485,-0.21024825,0.01815262,0.24615270,0.02519810,0.04752779,-0.0090262 2,-0.02570926,0.00287947,0.01341733,0.00582557,-0.03305960,-0.00090480 ,-0.19102338,-0.06692341,0.06936916,0.58279655,0.01176763,-0.06477413, -0.00699955,0.00651783,-0.00775071,-0.00364581,-0.03183560,-0.01953392 ,0.01670663,-0.06941148,-0.07933482,0.03781934,-0.12570650,0.64886642, -0.00976606,-0.02482917,0.01035290,0.01277509,-0.00172096,-0.00729944, -0.00059844,0.01463499,0.00489097,0.06412067,0.03965503,-0.10055158,-0 .22875053,0.06634345,0.25848185,-0.07787277,-0.06590281,0.00459862,-0. 00458090,-0.03463089,0.00518617,-0.00983112,0.00377867,0.00316393,-0.0 5094602,0.01621622,0.02891811,-0.26077576,0.21366783,0.10533826,0.5664 5503,-0.00925833,-0.25922849,0.00232186,-0.06659704,-0.02496886,0.0340 2532,0.02350149,-0.01117533,-0.01101969,0.04027269,0.00068845,-0.01981 283,0.16374068,-0.26639731,-0.08586322,-0.10730991,0.67030224,0.005166 32,0.03050750,-0.06937234,0.00533662,0.01701615,0.00449799,0.00276228, -0.00211015,-0.00529686,0.03032977,-0.00797129,-0.00845796,0.10472944, -0.11163003,-0.11465337,-0.22197645,0.06197309,0.24886619,-0.00123140, -0.00113046,0.00051390,0.00087379,-0.00178636,0.00250512,-0.03311064,0 .00662067,0.02507404,-0.00354004,0.00306948,-0.00012153,0.00117560,0.0 0003309,-0.00076851,-0.00027669,0.00138543,0.00022912,0.11714816,0.000 60419,0.00159156,-0.00031175,-0.00289793,0.00022603,-0.00053771,0.0014 0566,0.00920193,0.00131260,0.00206990,-0.00302679,-0.00003669,-0.00138 785,0.00014008,0.00057678,0.00052112,-0.00130872,-0.00033429,-0.062127 44,0.09335452,-0.00093707,-0.00131239,0.00055401,0.00379323,-0.0005864 9,0.00317471,0.01137625,-0.00794614,-0.00513756,-0.00257926,0.00421589 ,-0.00103333,0.00121078,-0.00030536,-0.00065607,-0.00028996,0.00142655 ,0.00028990,-0.09106240,0.07223499,0.12869125,-0.12283471,0.08045845,0 .04115832,-0.03161528,0.01232527,0.01926057,-0.00069474,-0.00032599,0. 00451281,0.00018825,-0.00055136,-0.00023539,0.00016659,-0.00079706,0.0 0100633,0.00417014,0.00381145,0.00155525,-0.00027364,0.00015014,-0.000 20615,0.15141380,0.08069864,-0.10851317,-0.04152482,-0.00085400,0.0066 2992,0.00047199,-0.00034293,-0.00107386,-0.00000711,-0.00019055,0.0004 7753,0.00017751,-0.00094847,-0.00282626,0.00042543,0.01661681,-0.03494 873,-0.00893882,0.00006749,-0.00011182,-0.00000397,-0.09436873,0.14021 574,0.04112327,-0.04129506,-0.06451955,0.01904159,-0.00621262,-0.00341 496,0.00481436,0.00015397,0.00609234,-0.00015335,-0.00003068,-0.000018 63,0.00089357,0.00042088,0.00165885,0.00175812,-0.00259651,0.00627457, -0.00014299,0.00012518,-0.00042058,-0.06570886,0.04907072,0.05719006,- 0.01256987,-0.02908076,0.00899694,-0.04228699,-0.03459374,0.00022708,0 .00259208,0.02054000,0.00264143,-0.00114666,0.00080314,0.00165006,0.00 003035,0.00015376,0.00001090,-0.00059618,-0.00065142,0.00425854,0.0000 9847,-0.00001127,0.00000612,-0.00096643,-0.00054754,-0.00071691,0.0575 9370,-0.01722570,-0.01988159,0.00834269,-0.03471243,-0.21089930,0.0155 3476,0.00917167,-0.03112858,-0.00539709,0.00078476,-0.00064283,-0.0006 7784,0.00079893,0.00035518,-0.00034024,-0.00111994,0.00080548,0.000464 04,-0.00007580,-0.00002695,-0.00004539,-0.00042105,0.00083096,0.000240 95,0.04232624,0.26211175,0.00912692,0.01414119,0.00157027,0.00000709,0 .01558280,-0.04079067,0.00311198,-0.01075547,0.00523639,0.00129089,-0. 00112904,0.00103060,0.00025968,0.00000262,-0.00010194,0.00414750,0.000 46931,0.00571307,0.00000201,0.00001110,0.00002434,-0.00069345,0.000315 71,-0.00198227,-0.01719847,-0.01812114,0.03090191,0.01248371,0.0199221 9,-0.00526026,-0.06542397,0.01479599,0.03805393,-0.33124457,-0.0959453 0,0.10590785,0.01152753,-0.07372744,-0.00452104,-0.01348224,0.00201865 ,0.00921871,0.00384833,-0.01822733,-0.00165776,-0.08701633,0.05196615, 0.08199842,0.00013340,-0.00086183,-0.00046315,-0.00166840,0.00010145,0 .00001439,0.52892624,0.00172373,-0.00283157,-0.00093134,0.01431560,0.0 0845846,-0.00535343,-0.13256442,-0.11722382,0.04528899,-0.03387142,-0. 02531645,0.01335796,0.00188422,-0.00319182,-0.00068763,-0.00123199,0.0 0145113,0.00066955,0.05408364,-0.08318530,-0.06465845,0.00008859,0.000 31004,-0.00012317,0.00061049,-0.00098302,-0.00044179,0.13535276,0.4614 6776,0.00279356,0.00099646,0.00009696,0.02288791,-0.00108844,-0.000200 21,0.15039181,0.05644611,-0.11419904,0.01229959,-0.00188081,0.00225646 ,-0.00179240,0.00039640,0.00347085,0.00066387,-0.00282683,-0.00002446, 0.06756427,-0.06194948,-0.10867471,-0.00008799,0.00014247,-0.00069800, 0.00015198,-0.00017066,-0.00101640,-0.25342588,0.01005990,0.25117554,0 .00892811,0.01324787,-0.00417340,-0.01078780,0.00285824,0.00847457,0.0 4019535,0.05031701,-0.01701281,-0.21971180,0.14278708,0.06439335,-0.06 427289,0.01828351,0.03576866,0.00383982,-0.02005271,-0.00134914,0.0030 4230,-0.00405299,0.00431455,-0.00033427,0.00022539,-0.00013809,0.00002 201,0.00014540,-0.00020875,-0.04522409,0.00050534,-0.01404659,0.417643 01,-0.00374530,-0.00550028,0.00165594,0.00368800,-0.00456605,-0.003051 77,0.00774687,-0.05608210,-0.00212950,0.19276249,-0.25134702,-0.068056 24,0.01884371,0.00397496,-0.01196220,-0.00386625,0.00792774,0.00198197 ,-0.00159204,-0.00087355,-0.00013593,0.00010652,-0.00001333,0.00007223 ,0.00050538,-0.00044422,-0.00015412,0.00957033,-0.00730885,0.00078772, -0.16584150,0.57324158,0.00218243,0.00407023,-0.00093248,-0.00249028,0 .00127359,0.00435125,0.01047289,0.00600247,0.00135082,0.09755317,-0.09 599416,-0.09305740,0.01743778,-0.00859392,-0.00364834,0.00374574,-0.00 334152,-0.00010895,0.00179928,-0.00009965,0.00141923,-0.00017010,0.000 01890,-0.00031274,-0.00013706,0.00031193,-0.00014458,-0.01462482,0.003 13589,-0.00717311,-0.22188459,0.02409255,0.24842143,0.00013632,0.00089 028,0.00415475,0.00042450,-0.00007354,-0.00026279,-0.00206625,0.000269 51,0.00224432,-0.01194532,-0.02632462,0.00958665,-0.04050563,-0.030797 80,-0.00120050,0.00208323,0.02153282,0.00252889,-0.00000268,0.00006166 ,-0.00004467,0.00001532,0.00032092,-0.00028318,-0.00019962,-0.00007581 ,-0.00037876,0.00003887,-0.00068522,-0.00012113,-0.00161976,-0.0008482 4,0.00073608,0.05477218,0.00101741,-0.00197601,-0.00062406,0.00083508, 0.00039547,-0.00042288,-0.00120047,0.00088080,0.00065683,-0.01369243,- 0.01549268,0.00707942,-0.03011081,-0.21183920,0.01444490,0.00807729,-0 .03588648,-0.00453326,-0.00007349,0.00007657,0.00001553,-0.00000694,-0 .00032803,0.00002144,-0.00000010,-0.00022674,0.00000466,0.00059925,-0. 00027872,-0.00003844,-0.00088872,0.00039930,-0.00008216,0.03457137,0.2 6381082,0.00394052,-0.00082650,0.00606308,-0.00003341,-0.00010121,-0.0 0003639,0.00212438,0.00046232,0.00093912,0.00998798,0.01272843,0.00140 970,-0.00145543,0.01478896,-0.04150746,0.00244616,-0.01112815,0.005264 59,-0.00003365,-0.00000040,-0.00000538,-0.00028875,-0.00016762,-0.0004 0653,-0.00036646,0.00005046,-0.00073396,-0.00030719,0.00033039,-0.0001 9442,0.00059252,0.00078249,-0.00063687,-0.01636398,-0.01629796,0.03123 040,-0.00803365,-0.01400832,0.00715123,0.00072607,-0.00016706,0.000535 44,-0.00014357,-0.00005077,0.00005651,0.00121276,0.00090840,0.00341782 ,-0.03088414,0.00529574,0.01850515,-0.17179435,-0.04451766,0.06643169, -0.00002724,-0.00002354,0.00003289,0.00055838,0.00002770,-0.00034740,- 0.00009075,-0.00011438,-0.00009461,0.00022801,0.00019558,-0.00018143,- 0.00056832,0.00016852,-0.00016376,-0.00043828,0.00075710,-0.00093133,0 .20920247,-0.02626009,-0.02077182,0.01304787,-0.00005008,-0.00314763,- 0.00003982,-0.00013983,-0.00010071,0.00001563,0.00140427,-0.00141799,- 0.00069357,0.01747336,0.00413894,-0.00902875,-0.04424028,-0.04842686,0 .02253447,-0.00003384,-0.00000122,0.00000766,-0.00051319,-0.00062017,0 .00026466,-0.00041986,-0.00013565,0.00020037,0.00023252,0.00009983,0.0 0002833,0.00025998,0.00014049,-0.00035382,0.00085893,0.00017008,-0.000 41164,0.05137583,0.07000801,0.00699616,0.00674584,0.00287478,0.0005380 1,0.00001954,0.00148422,0.00020196,0.00026698,0.00012883,0.00342131,-0 .00092097,0.00586850,0.01882226,-0.00282110,-0.00431270,0.06626332,0.0 2281930,-0.07440941,0.00004436,0.00002291,0.00000799,-0.00035194,-0.00 002072,0.00005173,-0.00010464,0.00005074,-0.00022897,-0.00045094,-0.00 011294,-0.00030380,0.00028383,0.00013027,0.00007300,-0.00094473,-0.000 34509,-0.00179003,-0.09462033,-0.02562256,0.07081099,0.00021149,0.0003 3841,-0.00018803,-0.00036364,0.00064915,-0.00016896,0.00018427,0.00075 636,0.00408898,0.00203135,0.02401575,-0.00126704,-0.00182490,0.0012281 9,-0.00096156,0.00014292,-0.00047207,-0.00008826,0.00006661,0.00017935 ,0.00014581,0.00001604,-0.00001616,0.00003320,-0.00001496,0.00006736,0 .00016596,-0.00024456,-0.00029054,-0.00032946,-0.03801500,-0.01891608, 0.00182151,-0.00069863,0.00005593,0.00041548,0.00006257,-0.00000052,0. 00013144,0.04140790,-0.00039385,-0.00076307,0.00015505,0.00026404,-0.0 0026039,-0.00049201,0.00074916,-0.00238421,0.00135284,0.00870373,-0.03 213563,0.00250530,0.00186922,-0.00047406,-0.00143416,-0.00079251,0.000 72327,0.00033804,-0.00028664,0.00027986,0.00002999,0.00005661,-0.00005 698,0.00001354,0.00006845,-0.00011879,0.00004041,0.00180901,0.00012515 ,0.00022619,-0.01557859,-0.21071520,0.04497038,0.00034515,0.00035909,- 0.00008941,0.00017577,0.00012158,-0.00002248,0.01083972,0.25556425,0.0 0031872,0.00061500,-0.00025409,-0.00063782,0.00020688,-0.00031175,0.00 370821,0.00045367,0.00456903,0.00428819,-0.00740819,0.00538557,-0.0019 6071,-0.00066701,-0.00145590,0.00035686,-0.00077799,-0.00023531,0.0002 9831,-0.00016762,0.00025656,0.00002273,0.00001165,0.00005334,0.0000744 7,0.00000902,0.00018067,-0.00158920,0.00017497,-0.00062547,-0.00014518 ,0.04815555,-0.05071004,0.00040561,-0.00012665,0.00017745,0.00008005,- 0.00002933,0.00023020,-0.01268525,-0.05271136,0.04226522,-0.00200156,- 0.00317163,0.00096702,0.00479014,-0.00229429,-0.00350910,-0.02927234,- 0.00550028,0.00008013,-0.00394659,0.00637862,0.00100311,0.00095606,-0. 00015404,-0.00080287,0.00056020,0.00260016,-0.00025883,0.00173814,0.00 076307,-0.00991569,-0.00042140,0.00056387,0.00027414,0.00005024,0.0007 0359,-0.00008505,0.01337780,-0.00501236,0.01047082,0.00243726,-0.00520 903,-0.00216662,-0.00007964,-0.00053411,-0.00005807,-0.00061703,-0.000 28357,0.00030432,-0.00020379,-0.00127662,-0.00042227,0.45746342,0.0056 3003,0.00983748,-0.00261894,-0.01009027,0.00225091,0.00660822,0.032016 86,0.01990585,-0.01070277,0.02058353,-0.02808689,-0.00686799,-0.010289 30,0.00077231,0.00621338,0.00350294,-0.01037828,-0.00157729,0.00412486 ,0.00038835,0.00769004,0.00021891,-0.00030533,-0.00031726,0.00024493,0 .00024246,0.00003066,-0.04467426,-0.00371512,-0.01858943,-0.04037406,- 0.00158586,-0.01858757,-0.00002189,0.00040266,-0.00032392,-0.00024456, 0.00000874,-0.00003882,-0.00108410,0.00124066,-0.00262999,0.31163850,0 .42087071,-0.00292425,-0.00363765,0.00147199,0.00509767,-0.00173601,-0 .00426483,-0.02571529,-0.01015198,0.00474176,-0.00705372,0.01332922,0. 00177810,0.00298819,-0.00056430,-0.00222314,-0.00068764,0.00421395,0.0 0012662,-0.00654976,0.00202468,-0.01752815,0.00017350,-0.00005480,0.00 009826,0.00000713,-0.00006277,0.00028762,0.02046934,-0.00129929,-0.005 89585,0.01390283,-0.00574229,0.00684381,0.00010342,0.00005927,0.000099 16,0.00005763,-0.00001618,0.00012704,-0.00053388,-0.00012445,-0.000588 38,-0.09821387,-0.02954687,0.09775168,-0.00554929,-0.00854717,0.002613 70,0.00793869,-0.00218577,-0.00531285,-0.02633546,-0.01867087,0.009410 62,-0.03748915,0.03732614,0.00328562,0.01106226,-0.00134072,-0.0076474 8,-0.00335695,0.01066878,0.00179173,-0.00288544,0.00171037,-0.00312062 ,0.00018425,-0.00012420,0.00005466,-0.00001460,-0.00029039,0.00011053, 0.03430491,-0.00043006,0.01155862,0.04279116,-0.00700013,0.01685352,0. 00003106,0.00026188,0.00024920,0.00043736,0.00011515,-0.00002734,-0.00 157566,-0.00189314,-0.00006542,-0.07824829,-0.10080378,-0.01721187,0.0 7262468,-0.00531281,-0.00941740,0.00242995,0.00911820,-0.00225554,-0.0 0578076,-0.02517253,-0.02048444,0.01188571,-0.02401264,0.03244098,0.00 881728,0.01117368,-0.00081091,-0.00686660,-0.00334888,0.01049005,0.001 58605,-0.00267357,0.00138251,-0.00458973,-0.00018490,0.00028470,0.0002 5932,-0.00002633,-0.00007124,0.00002168,0.03915901,-0.01140878,0.01955 537,0.04587509,-0.00675527,0.02084211,0.00005770,-0.00035166,0.0002160 9,0.00019396,-0.00001955,0.00003274,-0.00157151,-0.00331687,-0.0005117 3,-0.16031044,-0.33101684,-0.01663043,0.11672125,0.35631671,-0.0036238 7,-0.00601669,0.00164425,0.00508397,-0.00136318,-0.00318278,-0.0166874 5,-0.01285252,0.00537521,-0.02569537,0.02602135,0.00658807,0.00896430, -0.00061703,-0.00518882,-0.00265752,0.00730207,0.00151508,-0.00162236, 0.00092694,-0.00209075,0.00003806,-0.00003825,0.00002826,-0.00006094,- 0.00018673,-0.00007767,0.02028611,0.00388460,0.01010654,0.02733148,-0. 00616617,-0.00038654,-0.00014738,0.00020369,-0.00002291,0.00027934,0.0 0012761,-0.00019959,-0.00009006,-0.00124079,0.00114898,-0.01272045,-0. 00076806,-0.02546480,-0.00162071,-0.01531634,0.02676738,0.00072220,0.0 0114211,-0.00026122,-0.00206533,0.00106078,0.00160022,0.00715483,0.002 65683,-0.00339135,-0.00035062,-0.00321882,-0.00124036,0.00018629,0.000 25158,0.00008184,-0.00065086,-0.00087933,0.00037754,-0.00084391,0.0001 3706,0.00204425,0.00025871,-0.00036065,-0.00020979,-0.00008391,-0.0004 9474,-0.00002784,-0.01784676,0.00308068,-0.00860217,-0.00270261,0.0002 4701,-0.00031507,0.00007310,0.00033242,-0.00002102,0.00045068,0.000212 64,-0.00026746,-0.00004358,0.00063256,-0.00002010,-0.36850148,-0.17370 540,0.12142527,-0.00914117,0.00244012,0.00812713,0.39415794,0.00012204 ,-0.00005195,-0.00006615,-0.00018723,0.00046068,0.00037578,0.00232357, 0.00091994,-0.00112670,-0.00057251,-0.00093720,-0.00029561,0.00038152, 0.00018645,-0.00019048,-0.00042120,0.00001442,0.00022831,-0.00043763,- 0.00014439,0.00038777,0.00002723,-0.00007904,-0.00004010,-0.00013518,- 0.00027728,-0.00005801,-0.00114456,0.00247295,-0.00137365,-0.00153682, -0.00003639,-0.00085379,0.00002411,0.00000657,0.00001065,0.00016066,0. 00006370,-0.00009445,0.00012476,-0.00002493,0.00021529,-0.14170335,-0. 07686650,0.04892189,-0.02407360,-0.01451262,0.00861624,0.16749065,0.08 954669,-0.00029171,-0.00069821,0.00012013,0.00076948,-0.00043299,-0.00 031050,-0.00293224,-0.00088731,0.00104123,-0.00067939,0.00136662,0.000 84715,0.00034914,-0.00006513,-0.00010532,0.00006494,0.00052317,-0.0000 1272,0.00082357,0.00032780,-0.00138256,-0.00015076,0.00016708,0.000063 82,0.00005008,0.00019820,-0.00008378,0.00043677,-0.00175989,0.00554363 ,0.00124674,0.00037319,0.00055445,-0.00004037,-0.00015068,-0.00000404, -0.00015248,-0.00007256,0.00005727,0.00006853,-0.00037739,0.00015934,0 .11952875,0.06299089,-0.05343741,-0.00001649,-0.00750721,0.00090993,-0 .12045214,-0.05447991,0.04725784,-0.00004629,0.00001653,0.00019035,0.0 0002697,-0.00030859,-0.00006583,-0.00145783,-0.00006793,-0.00075674,-0 .02606637,0.00836922,0.01984634,0.00079833,0.00139519,0.00389296,-0.00 021907,0.00007615,-0.00015091,0.00046962,0.00030549,-0.00015113,0.0000 0244,0.00001167,0.00000792,0.00000939,0.00004545,-0.00005613,0.0001832 0,0.00033567,0.00056035,-0.13670122,-0.02672990,0.08906607,0.00004616, 0.00007945,-0.00005121,-0.00028333,0.00000955,-0.00026280,-0.00103123, -0.00515747,0.00807789,0.00087630,-0.00143111,-0.00317438,-0.00374289, -0.00162266,-0.00405364,-0.00044380,0.00049979,0.00064266,0.16747438,0 .00009109,0.00039946,0.00001991,-0.00028937,0.00007022,0.00037097,0.00 120794,-0.00085981,-0.00129572,0.01825294,0.00327872,-0.01167314,0.001 50292,-0.00139928,0.00075266,0.00052345,-0.00000892,-0.00026152,-0.000 32466,0.00033633,0.00049798,0.00001828,-0.00003248,-0.00003552,-0.0000 3074,0.00004273,-0.00002229,0.00005128,-0.00188165,-0.00039343,-0.0266 0749,-0.04040026,0.02286657,-0.00005221,-0.00006047,0.00000958,-0.0000 6914,-0.00006806,-0.00011240,-0.01591326,-0.00791870,0.01497688,-0.001 35225,-0.00101651,-0.00251686,-0.00125644,-0.00052990,-0.00228794,0.00 024383,0.00015252,0.00009623,0.02399591,0.04980004,-0.00091233,-0.0016 6595,0.00066853,0.00132372,-0.00034738,-0.00086435,-0.00457571,-0.0042 9919,-0.00000523,0.00956575,0.00516373,-0.00191146,0.00525731,-0.00048 323,0.00311648,-0.00087152,0.00215211,0.00012963,-0.00059179,-0.000123 63,-0.00006940,0.00004939,-0.00004574,0.00001073,-0.00002244,-0.000087 10,-0.00002696,0.00500184,-0.00071507,0.00127682,0.10113348,0.01950941 ,-0.10650239,-0.00005725,0.00012545,-0.00001334,-0.00010127,0.00004127 ,-0.00049904,0.00967326,0.00706307,-0.00002823,-0.00225978,0.00219686, -0.00224074,-0.00959939,-0.00732029,-0.01575585,0.00075548,0.00021989, -0.00068775,-0.11368419,-0.02113553,0.12347550,-0.00006854,-0.00055061 ,0.00000539,-0.00150373,-0.00042413,-0.00111937,-0.01466927,-0.0317717 5,0.00540501,-0.00178321,0.00044582,0.00383689,0.00028119,-0.00056858, -0.00022214,-0.00019863,0.00037471,-0.00001709,0.00459527,0.01062737,0 .00338398,0.00003333,0.00008226,0.00016321,-0.00075813,0.00038557,0.00 050623,-0.04289866,-0.03809081,-0.00075516,0.00104036,0.00010965,0.000 28356,-0.00006458,-0.00008000,0.00015454,0.00000274,-0.00000081,0.0000 2309,-0.00010726,-0.00013482,-0.00010490,0.00104427,0.00476040,-0.0021 6145,-0.00103732,-0.00050544,-0.00113212,-0.00033142,-0.00094188,0.000 73590,0.00010519,0.00000746,-0.00008486,0.05631808,-0.00004682,-0.0007 1659,0.00001876,0.00047289,-0.00026978,0.00015252,-0.01868693,-0.01754 820,0.00521650,-0.00183398,0.00038999,-0.00061228,0.00034921,-0.000102 71,-0.00012275,-0.00003798,0.00032301,0.00005683,0.00115717,-0.0182991 4,-0.00692223,-0.00009208,0.00016049,0.00000791,0.00024478,0.00044820, -0.00013877,-0.04099813,-0.21705956,-0.00032934,0.00042905,-0.00005541 ,0.00032258,-0.00005282,-0.00006077,-0.00003278,-0.00006407,-0.0000417 0,0.00002327,0.00000902,-0.00024477,0.00021095,0.00415888,-0.00294636, 0.00353460,-0.00018997,0.00003399,-0.00022904,-0.00127086,-0.00089453, 0.00038912,0.00017752,0.00009556,-0.00024897,0.05627563,0.25678843,-0. 00005319,-0.00016790,-0.00001207,-0.00049403,0.00041446,-0.00273753,0. 00561407,0.00916825,0.00358591,0.00179768,0.00163684,0.00471066,0.0001 9167,-0.00008591,-0.00026767,-0.00016819,0.00013938,-0.00010513,0.0020 3847,-0.01400167,0.00258013,0.00011627,0.00000037,0.00025049,0.0005316 3,-0.00011384,0.00024109,0.00091389,-0.00081879,-0.03492123,0.00151743 ,-0.00014412,0.00059975,0.00008453,0.00001012,0.00016658,0.00004465,0. 00000041,0.00002863,-0.00023108,-0.00020238,-0.00021590,-0.00221527,0. 00684053,-0.00168103,-0.00130744,-0.00112501,-0.00171535,0.00039724,-0 .00039711,-0.00053174,0.00012236,0.00014369,-0.00007407,-0.00890048,-0 .00129721,0.03009911||0.00000267,0.00000339,-0.00000154,-0.00000413,0. 00000236,0.00000498,0.00002767,0.00000422,0.00000589,0.00000664,-0.000 02184,-0.00001732,-0.00000340,0.00000229,0.00000393,0.00000183,-0.0000 0425,-0.00000061,0.00000658,0.00000288,0.00001632,0.,0.00000003,-0.000 00012,0.00000020,0.00000005,-0.00000007,-0.00000814,-0.00001292,0.0000 0382,0.00000827,0.00000171,0.00000700,-0.00000023,0.00000004,-0.000000 10,-0.00000013,-0.00000011,-0.00000018,-0.00000882,0.00000343,0.000005 49,-0.00002187,0.00000467,-0.00003271,-0.00000178,0.00002659,-0.000010 16,-0.00000879,-0.00000035,0.00000054,-0.00000749,0.00000050,-0.000000 38,0.00001091,-0.00001268,0.00001522|||@ SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 19:54:55 2017.