Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10168. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year\Transition States\Ex 3\Chelotropic\opt product.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 0.74315 -0.70969 -0.1054 C 0.74323 0.7096 -0.10545 C 1.94612 1.40893 -0.17544 C 3.15289 0.6977 -0.24321 C 3.15282 -0.69806 -0.24316 C 1.94596 -1.40916 -0.17534 H 1.95156 2.49734 -0.1755 H 4.09504 1.24225 -0.29525 H 4.0949 -1.24271 -0.29517 H 1.95129 -2.49756 -0.17533 C -0.60036 1.34894 -0.01599 H -0.65712 2.06474 0.83027 H -0.81695 1.96987 -0.91019 C -0.60051 -1.34888 -0.0159 H -0.81717 -1.96985 -0.91005 H -0.65734 -2.06461 0.83041 S -1.74744 0.0001 0.16293 O -2.66744 0.00011 -0.95347 O -2.28076 0.00018 1.50733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4193 estimate D2E/DX2 ! ! R2 R(1,6) 1.3932 estimate D2E/DX2 ! ! R3 R(1,14) 1.4906 estimate D2E/DX2 ! ! R4 R(2,3) 1.3932 estimate D2E/DX2 ! ! R5 R(2,11) 1.4906 estimate D2E/DX2 ! ! R6 R(3,4) 1.4024 estimate D2E/DX2 ! ! R7 R(3,7) 1.0884 estimate D2E/DX2 ! ! R8 R(4,5) 1.3958 estimate D2E/DX2 ! ! R9 R(4,8) 1.0894 estimate D2E/DX2 ! ! R10 R(5,6) 1.4024 estimate D2E/DX2 ! ! R11 R(5,9) 1.0894 estimate D2E/DX2 ! ! R12 R(6,10) 1.0884 estimate D2E/DX2 ! ! R13 R(11,12) 1.1098 estimate D2E/DX2 ! ! R14 R(11,13) 1.11 estimate D2E/DX2 ! ! R15 R(11,17) 1.7797 estimate D2E/DX2 ! ! R16 R(14,15) 1.11 estimate D2E/DX2 ! ! R17 R(14,16) 1.1098 estimate D2E/DX2 ! ! R18 R(14,17) 1.7797 estimate D2E/DX2 ! ! R19 R(17,18) 1.4466 estimate D2E/DX2 ! ! R20 R(17,19) 1.4463 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1338 estimate D2E/DX2 ! ! A2 A(2,1,14) 115.3949 estimate D2E/DX2 ! ! A3 A(6,1,14) 124.4694 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1338 estimate D2E/DX2 ! ! A5 A(1,2,11) 115.3949 estimate D2E/DX2 ! ! A6 A(3,2,11) 124.4694 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3952 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.4171 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.1876 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4709 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.5365 estimate D2E/DX2 ! ! A12 A(5,4,8) 119.9926 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4708 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.9926 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.5365 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.3953 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.417 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.1876 estimate D2E/DX2 ! ! A19 A(2,11,12) 111.6222 estimate D2E/DX2 ! ! A20 A(2,11,13) 111.5595 estimate D2E/DX2 ! ! A21 A(2,11,17) 105.1843 estimate D2E/DX2 ! ! A22 A(12,11,13) 104.0929 estimate D2E/DX2 ! ! A23 A(12,11,17) 112.2847 estimate D2E/DX2 ! ! A24 A(13,11,17) 112.2845 estimate D2E/DX2 ! ! A25 A(1,14,15) 111.5595 estimate D2E/DX2 ! ! A26 A(1,14,16) 111.6222 estimate D2E/DX2 ! ! A27 A(1,14,17) 105.1844 estimate D2E/DX2 ! ! A28 A(15,14,16) 104.0928 estimate D2E/DX2 ! ! A29 A(15,14,17) 112.2845 estimate D2E/DX2 ! ! A30 A(16,14,17) 112.2847 estimate D2E/DX2 ! ! A31 A(11,17,14) 98.5695 estimate D2E/DX2 ! ! A32 A(11,17,18) 109.4095 estimate D2E/DX2 ! ! A33 A(11,17,19) 109.3346 estimate D2E/DX2 ! ! A34 A(14,17,18) 109.4095 estimate D2E/DX2 ! ! A35 A(14,17,19) 109.3347 estimate D2E/DX2 ! ! A36 A(18,17,19) 118.8707 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,11) -179.5185 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 179.5185 estimate D2E/DX2 ! ! D4 D(14,1,2,11) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.1122 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9826 estimate D2E/DX2 ! ! D7 D(14,1,6,5) -179.3602 estimate D2E/DX2 ! ! D8 D(14,1,6,10) 0.5102 estimate D2E/DX2 ! ! D9 D(2,1,14,15) 118.5731 estimate D2E/DX2 ! ! D10 D(2,1,14,16) -125.4352 estimate D2E/DX2 ! ! D11 D(2,1,14,17) -3.4132 estimate D2E/DX2 ! ! D12 D(6,1,14,15) -61.932 estimate D2E/DX2 ! ! D13 D(6,1,14,16) 54.0597 estimate D2E/DX2 ! ! D14 D(6,1,14,17) 176.0817 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -0.1122 estimate D2E/DX2 ! ! D16 D(1,2,3,7) -179.9826 estimate D2E/DX2 ! ! D17 D(11,2,3,4) 179.3602 estimate D2E/DX2 ! ! D18 D(11,2,3,7) -0.5102 estimate D2E/DX2 ! ! D19 D(1,2,11,12) 125.4352 estimate D2E/DX2 ! ! D20 D(1,2,11,13) -118.573 estimate D2E/DX2 ! ! D21 D(1,2,11,17) 3.4132 estimate D2E/DX2 ! ! D22 D(3,2,11,12) -54.0597 estimate D2E/DX2 ! ! D23 D(3,2,11,13) 61.9321 estimate D2E/DX2 ! ! D24 D(3,2,11,17) -176.0817 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.1126 estimate D2E/DX2 ! ! D26 D(2,3,4,8) -179.8331 estimate D2E/DX2 ! ! D27 D(7,3,4,5) 179.9833 estimate D2E/DX2 ! ! D28 D(7,3,4,8) 0.0376 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D30 D(3,4,5,9) -179.9454 estimate D2E/DX2 ! ! D31 D(8,4,5,6) 179.9454 estimate D2E/DX2 ! ! D32 D(8,4,5,9) 0.0 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.1126 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -179.9832 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.8331 estimate D2E/DX2 ! ! D36 D(9,5,6,10) -0.0376 estimate D2E/DX2 ! ! D37 D(2,11,17,14) -4.7295 estimate D2E/DX2 ! ! D38 D(2,11,17,18) -118.8975 estimate D2E/DX2 ! ! D39 D(2,11,17,19) 109.3315 estimate D2E/DX2 ! ! D40 D(12,11,17,14) -126.3209 estimate D2E/DX2 ! ! D41 D(12,11,17,18) 119.511 estimate D2E/DX2 ! ! D42 D(12,11,17,19) -12.2599 estimate D2E/DX2 ! ! D43 D(13,11,17,14) 116.7852 estimate D2E/DX2 ! ! D44 D(13,11,17,18) 2.6172 estimate D2E/DX2 ! ! D45 D(13,11,17,19) -129.1538 estimate D2E/DX2 ! ! D46 D(1,14,17,11) 4.7295 estimate D2E/DX2 ! ! D47 D(1,14,17,18) 118.8975 estimate D2E/DX2 ! ! D48 D(1,14,17,19) -109.3315 estimate D2E/DX2 ! ! D49 D(15,14,17,11) -116.7853 estimate D2E/DX2 ! ! D50 D(15,14,17,18) -2.6173 estimate D2E/DX2 ! ! D51 D(15,14,17,19) 129.1537 estimate D2E/DX2 ! ! D52 D(16,14,17,11) 126.321 estimate D2E/DX2 ! ! D53 D(16,14,17,18) -119.511 estimate D2E/DX2 ! ! D54 D(16,14,17,19) 12.26 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743148 -0.709690 -0.105402 2 6 0 0.743226 0.709601 -0.105452 3 6 0 1.946116 1.408930 -0.175438 4 6 0 3.152892 0.697700 -0.243208 5 6 0 3.152816 -0.698062 -0.243159 6 6 0 1.945962 -1.409155 -0.175339 7 1 0 1.951564 2.497339 -0.175504 8 1 0 4.095038 1.242245 -0.295252 9 1 0 4.094903 -1.242713 -0.295165 10 1 0 1.951291 -2.497564 -0.175328 11 6 0 -0.600359 1.348941 -0.015990 12 1 0 -0.657116 2.064744 0.830266 13 1 0 -0.816951 1.969872 -0.910186 14 6 0 -0.600506 -1.348876 -0.015895 15 1 0 -0.817166 -1.969848 -0.910047 16 1 0 -0.657342 -2.064614 0.830412 17 16 0 -1.747439 0.000101 0.162928 18 8 0 -2.667439 0.000112 -0.953474 19 8 0 -2.280762 0.000178 1.507331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794030 2.413630 1.402408 0.000000 5 C 2.413630 2.794030 2.429018 1.395762 0.000000 6 C 1.393163 2.437332 2.818085 2.429017 1.402408 7 H 3.427859 2.158934 1.088423 2.164826 3.414406 8 H 3.883460 3.399173 2.158704 1.089439 2.157611 9 H 3.399174 3.883460 3.415089 2.157611 1.089439 10 H 2.158933 3.427858 3.906497 3.414405 2.164826 11 C 2.459871 1.490631 2.552167 3.816102 4.281139 12 H 3.245566 2.161698 2.866766 4.187758 4.827103 13 H 3.203379 2.161026 2.913597 4.221722 4.829270 14 C 1.490630 2.459871 3.757157 4.281138 3.816102 15 H 2.161026 3.203380 4.426231 4.829270 4.221722 16 H 2.161698 3.245566 4.455921 4.827103 4.187759 17 S 2.603618 2.603619 3.967573 4.966370 4.966371 18 O 3.585408 3.585408 4.886205 5.904859 5.904859 19 O 3.499836 3.499836 4.762645 5.751132 5.751132 6 7 8 9 10 6 C 0.000000 7 H 3.906498 0.000000 8 H 3.415088 2.486781 0.000000 9 H 2.158705 4.312332 2.484958 0.000000 10 H 1.088422 4.994903 4.312332 2.486782 0.000000 11 C 3.757158 2.802958 4.704904 5.370297 4.618648 12 H 4.455921 2.829121 4.952400 5.898097 5.350669 13 H 4.426230 2.912500 5.003521 5.901293 5.306709 14 C 2.552167 4.618648 5.370296 4.704905 2.802958 15 H 2.913597 5.306711 5.901293 5.003521 2.912499 16 H 2.866767 5.350670 5.898097 4.952401 2.829121 17 S 3.967573 4.475864 5.990608 5.990609 4.475863 18 O 4.886205 5.308161 6.907043 6.907044 5.308160 19 O 4.762646 5.194259 6.741132 6.741133 5.194259 11 12 13 14 15 11 C 0.000000 12 H 1.109840 0.000000 13 H 1.109979 1.750349 0.000000 14 C 2.697817 3.517385 3.443936 0.000000 15 H 3.443937 4.396844 3.939720 1.109980 0.000000 16 H 3.517386 4.129358 4.396844 1.109841 1.750349 17 S 1.779655 2.428352 2.428452 1.779655 2.428453 18 O 2.640272 3.389075 2.702986 2.640272 2.702987 19 O 2.638830 2.712393 3.444826 2.638830 3.444827 16 17 18 19 16 H 0.000000 17 S 2.428352 0.000000 18 O 3.389075 1.446635 0.000000 19 O 2.712393 1.446324 2.491000 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 0.697950 -0.709646 -0.040782 2 6 0 0.697950 0.709645 -0.040783 3 6 0 1.902428 1.409043 -0.009462 4 6 0 3.110672 0.697881 0.024350 5 6 0 3.110673 -0.697881 0.024350 6 6 0 1.902428 -1.409042 -0.009462 7 1 0 1.907799 2.497452 -0.009037 8 1 0 4.053829 1.242479 0.051643 9 1 0 4.053830 -1.242479 0.051643 10 1 0 1.907799 -2.497451 -0.009037 11 6 0 -0.648438 1.348909 -0.064473 12 1 0 -0.776117 2.064679 0.774047 13 1 0 -0.789191 1.969859 -0.973683 14 6 0 -0.648437 -1.348908 -0.064473 15 1 0 -0.789191 -1.969861 -0.973682 16 1 0 -0.776118 -2.064679 0.774048 17 16 0 -1.806415 0.000000 0.017422 18 8 0 -2.629391 0.000000 -1.172311 19 8 0 -2.450778 0.000000 1.312277 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268079 0.6764006 0.6005434 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.318933911067 -1.341035887043 -0.077067692222 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 1.318934715119 1.341035411541 -0.077067940055 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 3.595067292309 2.662704602384 -0.017880812129 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 5.878318712479 1.318803848980 0.046014950379 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 5.878319280073 -1.318804083244 0.046014984122 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 3.595067384858 -2.662704278047 -0.017880704710 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 3.605218508567 4.719500095789 -0.017077817849 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 7.660626691150 2.347945544350 0.097591107419 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 7.660628318074 -2.347944537181 0.097590768841 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 3.605218507203 -4.719498654497 -0.017076640341 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 C11 Shell 11 SP 6 bf 29 - 32 -1.225369977554 2.549068181348 -0.121836358990 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 33 - 33 -1.466649475743 3.901677800182 1.462736439423 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 34 - 34 -1.491355338477 3.722494672572 -1.839994209112 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 C14 Shell 14 SP 6 bf 35 - 38 -1.225369119276 -2.549067116025 -0.121835764497 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -1.491354750130 -3.722497183400 -1.839992888663 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -1.466650134023 -3.901677941022 1.462738302432 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 S17 Shell 17 SPD 6 bf 41 - 49 -3.413629871144 -0.000000379593 0.032922077716 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 O18 Shell 18 SP 6 bf 50 - 53 -4.968828279980 -0.000000557430 -2.215347506382 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 O19 Shell 19 SP 6 bf 54 - 57 -4.631298917866 0.000000832097 2.479843471758 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 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 340.9835331495 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) = -0.101545784073 A.U. after 20 cycles NFock= 19 Conv=0.22D-08 -V/T= 0.9971 ********************************************************************** 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 -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 Alpha occ. eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 Alpha occ. eigenvalues -- -0.64533 -0.59837 -0.59740 -0.59364 -0.55613 Alpha occ. eigenvalues -- -0.54819 -0.53897 -0.53392 -0.52423 -0.52183 Alpha occ. eigenvalues -- -0.48034 -0.47602 -0.45924 -0.43303 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40655 -0.37281 -0.36099 Alpha virt. eigenvalues -- -0.00753 -0.00744 0.02406 0.07694 0.09672 Alpha virt. eigenvalues -- 0.10711 0.12238 0.13345 0.13886 0.14559 Alpha virt. eigenvalues -- 0.15940 0.16286 0.16478 0.16966 0.17223 Alpha virt. eigenvalues -- 0.17730 0.18795 0.19789 0.20411 0.20670 Alpha virt. eigenvalues -- 0.20949 0.21155 0.21497 0.32217 0.32726 Alpha virt. eigenvalues -- 0.32956 0.34530 0.36200 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 1 1 C 1S 0.19765 0.37283 -0.00913 -0.23017 -0.28945 2 1PX -0.06156 0.09864 0.01114 0.17655 -0.02747 3 1PY 0.04093 0.06812 -0.00222 -0.04601 0.20378 4 1PZ 0.00055 0.00266 -0.01258 0.00447 -0.00139 5 2 C 1S 0.19765 0.37283 -0.00913 -0.23017 0.28945 6 1PX -0.06156 0.09864 0.01114 0.17655 0.02747 7 1PY -0.04093 -0.06812 0.00222 0.04601 0.20378 8 1PZ 0.00055 0.00266 -0.01258 0.00447 0.00139 9 3 C 1S 0.06692 0.33424 0.01113 0.13744 0.38424 10 1PX -0.03221 -0.01605 0.00799 0.14940 -0.05669 11 1PY -0.02946 -0.12996 -0.00393 -0.04876 -0.00720 12 1PZ -0.00046 -0.00024 -0.00246 0.00404 -0.00121 13 4 C 1S 0.03578 0.31594 0.02258 0.35750 0.15508 14 1PX -0.02238 -0.11094 -0.00277 -0.02771 -0.07836 15 1PY -0.00807 -0.06030 -0.00462 -0.07502 0.11349 16 1PZ -0.00054 -0.00306 -0.00064 -0.00081 -0.00214 17 5 C 1S 0.03578 0.31594 0.02258 0.35750 -0.15508 18 1PX -0.02238 -0.11094 -0.00277 -0.02771 0.07836 19 1PY 0.00807 0.06030 0.00462 0.07502 0.11349 20 1PZ -0.00054 -0.00306 -0.00064 -0.00081 0.00214 21 6 C 1S 0.06692 0.33424 0.01113 0.13744 -0.38424 22 1PX -0.03221 -0.01605 0.00799 0.14940 0.05669 23 1PY 0.02946 0.12996 0.00393 0.04876 -0.00720 24 1PZ -0.00046 -0.00024 -0.00246 0.00404 0.00121 25 7 H 1S 0.01996 0.09567 0.00318 0.03822 0.17251 26 8 H 1S 0.00705 0.08878 0.00806 0.13319 0.06555 27 9 H 1S 0.00705 0.08878 0.00806 0.13319 -0.06555 28 10 H 1S 0.01996 0.09567 0.00318 0.03822 -0.17251 29 11 C 1S 0.24867 0.08735 -0.01057 -0.28019 0.30487 30 1PX -0.03759 0.09858 -0.00641 -0.07400 0.07718 31 1PY -0.10565 -0.02275 0.00289 0.06467 0.02101 32 1PZ 0.00563 0.00006 -0.04980 0.00340 0.00179 33 12 H 1S 0.08539 0.02933 -0.02339 -0.09674 0.13994 34 13 H 1S 0.08559 0.02941 0.01836 -0.10174 0.13690 35 14 C 1S 0.24867 0.08735 -0.01057 -0.28019 -0.30486 36 1PX -0.03759 0.09858 -0.00641 -0.07400 -0.07718 37 1PY 0.10565 0.02275 -0.00289 -0.06467 0.02101 38 1PZ 0.00563 0.00006 -0.04980 0.00340 -0.00179 39 15 H 1S 0.08559 0.02941 0.01836 -0.10174 -0.13690 40 16 H 1S 0.08539 0.02933 -0.02339 -0.09674 -0.13994 41 17 S 1S 0.62011 -0.17552 0.00335 0.05209 0.00000 42 1PX -0.05271 0.13062 -0.04292 -0.25221 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.12047 44 1PZ 0.00587 -0.00321 -0.45263 0.04005 0.00000 45 1D 0 0.03995 -0.02957 -0.01017 0.05024 0.00000 46 1D+1 0.00365 -0.00387 0.09901 -0.00015 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 -0.00112 48 1D+2 0.01782 -0.00628 0.00758 0.01138 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.01978 50 18 O 1S 0.32487 -0.18135 0.59717 0.21958 0.00000 51 1PX 0.13417 -0.04409 0.14788 0.01074 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.02764 53 1PZ 0.19547 -0.09246 0.15070 0.09120 0.00000 54 19 O 1S 0.32795 -0.17006 -0.57559 0.28027 0.00000 55 1PX 0.10582 -0.02721 -0.12383 0.00960 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.02806 57 1PZ -0.21376 0.09418 0.16136 -0.10846 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 1 1 C 1S -0.05281 -0.22513 0.20015 0.24557 -0.06336 2 1PX 0.17187 -0.19141 -0.07524 0.09803 0.11056 3 1PY 0.03525 -0.05667 0.31927 -0.15746 0.09832 4 1PZ 0.00363 -0.00365 -0.00186 0.00209 0.00888 5 2 C 1S 0.05281 -0.22513 0.20015 -0.24557 -0.06336 6 1PX -0.17187 -0.19141 -0.07524 -0.09803 0.11056 7 1PY 0.03525 0.05667 -0.31927 -0.15746 -0.09832 8 1PZ -0.00363 -0.00365 -0.00186 -0.00209 0.00888 9 3 C 1S -0.29541 -0.16081 -0.30735 -0.07742 0.08764 10 1PX -0.13200 0.17532 -0.02064 0.32326 0.06166 11 1PY 0.00996 0.02233 -0.18923 0.00584 -0.02915 12 1PZ -0.00341 0.00502 -0.00059 0.00887 0.00351 13 4 C 1S -0.24106 0.32287 0.09268 0.28167 -0.06352 14 1PX 0.06910 0.14482 0.11899 0.05313 -0.14072 15 1PY -0.16971 -0.12254 -0.19274 0.18935 0.07415 16 1PZ 0.00199 0.00410 0.00333 0.00147 -0.00330 17 5 C 1S 0.24105 0.32287 0.09268 -0.28167 -0.06352 18 1PX -0.06910 0.14482 0.11899 -0.05313 -0.14072 19 1PY -0.16971 0.12254 0.19274 0.18935 -0.07415 20 1PZ -0.00199 0.00410 0.00333 -0.00147 -0.00330 21 6 C 1S 0.29541 -0.16081 -0.30735 0.07742 0.08764 22 1PX 0.13200 0.17532 -0.02064 -0.32326 0.06166 23 1PY 0.00996 -0.02233 0.18923 0.00584 0.02915 24 1PZ 0.00341 0.00502 -0.00059 -0.00887 0.00351 25 7 H 1S -0.12753 -0.05769 -0.25067 -0.02973 0.02036 26 8 H 1S -0.12165 0.18162 0.04462 0.21194 -0.08157 27 9 H 1S 0.12165 0.18162 0.04463 -0.21194 -0.08157 28 10 H 1S 0.12753 -0.05769 -0.25067 0.02973 0.02036 29 11 C 1S 0.38444 0.24450 -0.16195 0.17564 -0.14987 30 1PX -0.02031 -0.09932 0.06456 -0.20974 -0.18778 31 1PY 0.02820 -0.01709 -0.16491 0.04846 -0.22154 32 1PZ 0.00004 -0.00158 0.00178 -0.00224 0.01375 33 12 H 1S 0.18025 0.10530 -0.13743 0.11030 -0.13512 34 13 H 1S 0.17932 0.10815 -0.13126 0.11146 -0.13536 35 14 C 1S -0.38444 0.24450 -0.16195 -0.17564 -0.14987 36 1PX 0.02031 -0.09932 0.06456 0.20974 -0.18778 37 1PY 0.02820 0.01709 0.16491 0.04846 0.22154 38 1PZ -0.00004 -0.00158 0.00178 0.00224 0.01375 39 15 H 1S -0.17932 0.10815 -0.13126 -0.11146 -0.13536 40 16 H 1S -0.18025 0.10530 -0.13743 -0.11030 -0.13512 41 17 S 1S 0.00000 0.12753 -0.02492 0.00000 0.39214 42 1PX 0.00000 0.20924 -0.00848 0.00000 0.12851 43 1PY 0.20750 0.00000 0.00000 0.20965 0.00000 44 1PZ 0.00000 -0.01452 0.00157 0.00000 -0.00952 45 1D 0 0.00000 -0.04080 0.00713 0.00000 -0.01796 46 1D+1 0.00000 -0.00468 0.00099 0.00000 -0.00142 47 1D-1 -0.00237 0.00000 0.00000 -0.00253 0.00000 48 1D+2 0.00000 -0.02038 0.01696 0.00000 -0.00978 49 1D-2 0.03241 0.00000 0.00000 0.02222 0.00000 50 18 O 1S 0.00000 -0.22681 0.05461 0.00000 -0.38917 51 1PX 0.00000 0.03206 -0.00813 0.00000 0.14609 52 1PY 0.05625 0.00000 0.00000 0.08351 0.00000 53 1PZ 0.00000 -0.03349 -0.00303 0.00000 0.15327 54 19 O 1S 0.00000 -0.21922 0.04742 0.00000 -0.38942 55 1PX 0.00000 0.03651 -0.00601 0.00000 0.12294 56 1PY 0.05624 0.00000 0.00000 0.08198 0.00000 57 1PZ 0.00000 0.02718 0.00467 0.00000 -0.17183 11 12 13 14 15 O O O O O Eigenvalues -- -0.64533 -0.59837 -0.59740 -0.59364 -0.55613 1 1 C 1S 0.06705 -0.18970 0.06023 -0.06740 0.10725 2 1PX -0.20892 0.16426 0.08878 -0.11052 0.14038 3 1PY 0.02637 0.08510 -0.13099 0.12352 -0.01212 4 1PZ 0.00001 0.00681 0.20004 0.18707 0.03922 5 2 C 1S 0.06705 0.18970 0.06023 -0.06741 -0.10725 6 1PX -0.20892 -0.16426 0.08878 -0.11052 -0.14038 7 1PY -0.02637 0.08510 0.13099 -0.12352 -0.01212 8 1PZ 0.00001 -0.00681 0.20004 0.18707 -0.03922 9 3 C 1S 0.07100 -0.18934 -0.02301 0.01895 -0.01923 10 1PX 0.05984 0.00738 -0.22925 0.23810 0.04568 11 1PY 0.29966 -0.21600 0.03700 -0.04862 0.35314 12 1PZ 0.00378 -0.00090 0.09436 0.10413 -0.01748 13 4 C 1S 0.02052 0.19495 0.00201 0.00100 -0.04973 14 1PX 0.23833 0.16027 0.21038 -0.23902 0.11662 15 1PY 0.24082 0.10126 -0.11344 0.10473 0.00100 16 1PZ 0.00781 0.00420 0.06386 0.05021 -0.00281 17 5 C 1S 0.02052 -0.19495 0.00201 0.00100 0.04973 18 1PX 0.23833 -0.16027 0.21037 -0.23902 -0.11662 19 1PY -0.24082 0.10126 0.11344 -0.10473 0.00100 20 1PZ 0.00781 -0.00420 0.06386 0.05021 0.00281 21 6 C 1S 0.07100 0.18934 -0.02300 0.01895 0.01923 22 1PX 0.05984 -0.00738 -0.22925 0.23810 -0.04568 23 1PY -0.29966 -0.21600 -0.03700 0.04862 0.35314 24 1PZ 0.00378 0.00090 0.09436 0.10413 0.01748 25 7 H 1S 0.22657 -0.24509 0.01384 -0.02340 0.24417 26 8 H 1S 0.22360 0.22895 0.08754 -0.10441 0.04590 27 9 H 1S 0.22360 -0.22895 0.08753 -0.10441 -0.04590 28 10 H 1S 0.22657 0.24509 0.01384 -0.02340 -0.24417 29 11 C 1S -0.09135 0.03107 -0.03728 0.04607 0.02743 30 1PX 0.15578 0.31251 0.05699 -0.04978 0.15483 31 1PY -0.23886 -0.08032 0.09445 -0.08072 0.22020 32 1PZ 0.01178 -0.01255 0.33643 0.30755 -0.15347 33 12 H 1S -0.14188 -0.05096 0.17692 0.14009 0.01894 34 13 H 1S -0.14261 -0.03560 -0.16372 -0.16207 0.16453 35 14 C 1S -0.09135 -0.03107 -0.03728 0.04607 -0.02743 36 1PX 0.15578 -0.31251 0.05699 -0.04978 -0.15483 37 1PY 0.23886 -0.08032 -0.09445 0.08072 0.22020 38 1PZ 0.01178 0.01255 0.33642 0.30755 0.15347 39 15 H 1S -0.14261 0.03560 -0.16372 -0.16207 -0.16453 40 16 H 1S -0.14188 0.05096 0.17692 0.14009 -0.01894 41 17 S 1S -0.00414 0.00000 0.06487 -0.07183 0.00000 42 1PX 0.05867 0.00000 -0.13955 0.17423 0.00000 43 1PY 0.00000 -0.22167 0.00000 0.00000 -0.33890 44 1PZ 0.00164 0.00000 0.13092 0.10335 0.00000 45 1D 0 0.00315 0.00000 0.00895 -0.01634 0.00000 46 1D+1 0.00099 0.00000 0.01902 0.01486 0.00000 47 1D-1 0.00000 0.00020 0.00000 0.00000 -0.01330 48 1D+2 0.02083 0.00000 0.01228 -0.01519 0.00000 49 1D-2 0.00000 0.00581 0.00000 0.00000 -0.00408 50 18 O 1S 0.05740 0.00000 -0.00924 0.28966 0.00000 51 1PX -0.00306 0.00000 -0.11040 -0.14115 0.00000 52 1PY 0.00000 -0.16504 0.00000 0.00000 -0.25925 53 1PZ -0.03784 0.00000 0.13145 -0.26650 0.00000 54 19 O 1S 0.04218 0.00000 -0.28195 0.03165 0.00000 55 1PX 0.01269 0.00000 0.10717 0.12544 0.00000 56 1PY 0.00000 -0.16387 0.00000 0.00000 -0.30497 57 1PZ 0.03354 0.00000 -0.25720 0.14012 0.00000 16 17 18 19 20 O O O O O Eigenvalues -- -0.54819 -0.53897 -0.53392 -0.52423 -0.52183 1 1 C 1S 0.01907 0.06401 0.05032 0.00559 -0.00030 2 1PX 0.07217 0.02856 -0.20622 0.24366 -0.16085 3 1PY 0.00368 0.31945 -0.02227 0.09214 -0.05189 4 1PZ -0.12124 0.00133 -0.01932 0.11522 0.15804 5 2 C 1S -0.01907 0.06401 -0.05032 0.00559 -0.00030 6 1PX -0.07217 0.02856 0.20621 0.24366 -0.16085 7 1PY 0.00368 -0.31945 -0.02227 -0.09214 0.05189 8 1PZ 0.12124 0.00133 0.01932 0.11522 0.15804 9 3 C 1S -0.01802 -0.03631 0.03045 0.00956 -0.00742 10 1PX 0.00535 0.18072 0.01542 -0.14495 0.08921 11 1PY 0.13220 -0.05056 -0.28165 -0.01536 0.01028 12 1PZ 0.06713 0.00581 0.00897 0.08353 0.13488 13 4 C 1S -0.01004 -0.02214 0.01818 -0.03992 0.02497 14 1PX 0.06490 0.05432 -0.16359 0.19667 -0.12604 15 1PY 0.00540 0.36895 -0.01382 0.08695 -0.04858 16 1PZ 0.02397 0.00235 -0.00175 0.07976 0.11036 17 5 C 1S 0.01004 -0.02214 -0.01818 -0.03992 0.02497 18 1PX -0.06490 0.05432 0.16359 0.19667 -0.12605 19 1PY 0.00540 -0.36895 -0.01382 -0.08695 0.04858 20 1PZ -0.02397 0.00235 0.00175 0.07976 0.11036 21 6 C 1S 0.01802 -0.03631 -0.03045 0.00956 -0.00742 22 1PX -0.00535 0.18071 -0.01542 -0.14495 0.08921 23 1PY 0.13220 0.05056 -0.28165 0.01536 -0.01028 24 1PZ -0.06713 0.00581 -0.00897 0.08353 0.13488 25 7 H 1S 0.08605 -0.05163 -0.18432 -0.00596 0.00368 26 8 H 1S 0.03766 0.15766 -0.10017 0.13895 -0.08399 27 9 H 1S -0.03766 0.15766 0.10017 0.13895 -0.08399 28 10 H 1S -0.08605 -0.05164 0.18432 -0.00596 0.00368 29 11 C 1S 0.00503 0.01621 -0.00634 -0.00599 0.00451 30 1PX 0.06233 -0.07125 -0.07228 -0.27615 0.17244 31 1PY 0.02828 0.25185 0.40097 0.02018 -0.00802 32 1PZ 0.52246 0.00370 0.05953 0.06499 0.09881 33 12 H 1S 0.27386 0.12473 0.20470 0.06333 0.03357 34 13 H 1S -0.27763 0.10680 0.11915 -0.00371 -0.07236 35 14 C 1S -0.00503 0.01621 0.00634 -0.00599 0.00451 36 1PX -0.06233 -0.07125 0.07228 -0.27615 0.17244 37 1PY 0.02828 -0.25185 0.40097 -0.02018 0.00801 38 1PZ -0.52246 0.00370 -0.05953 0.06499 0.09881 39 15 H 1S 0.27763 0.10680 -0.11915 -0.00371 -0.07236 40 16 H 1S -0.27386 0.12474 -0.20469 0.06332 0.03357 41 17 S 1S 0.00000 -0.04913 0.00000 0.03036 -0.02301 42 1PX 0.00000 -0.23285 0.00000 0.21677 -0.15876 43 1PY -0.05404 0.00000 -0.24954 0.00000 0.00000 44 1PZ 0.00000 0.02253 0.00000 -0.16339 -0.22471 45 1D 0 0.00000 -0.01431 0.00000 0.00451 -0.01885 46 1D+1 0.00000 -0.00355 0.00000 0.05322 0.08103 47 1D-1 0.05248 0.00000 0.00759 0.00000 0.00000 48 1D+2 0.00000 0.01249 0.00000 -0.05156 0.03997 49 1D-2 0.00467 0.00000 -0.01766 0.00000 0.00000 50 18 O 1S 0.00000 -0.08762 0.00000 -0.05294 -0.29527 51 1PX 0.00000 -0.11203 0.00000 0.31896 0.23968 52 1PY -0.14182 0.00000 -0.22489 0.00000 0.00000 53 1PZ 0.00000 0.20715 0.00000 -0.08275 0.47757 54 19 O 1S 0.00000 -0.09932 0.00000 0.24489 0.18190 55 1PX 0.00000 -0.12727 0.00000 -0.01359 -0.37521 56 1PY 0.04427 0.00000 -0.19961 0.00000 0.00000 57 1PZ 0.00000 -0.20134 0.00000 0.46086 0.20208 21 22 23 24 25 O O O O O Eigenvalues -- -0.48034 -0.47602 -0.45924 -0.43303 -0.42816 1 1 C 1S -0.00105 -0.02312 0.00239 0.03057 0.00076 2 1PX -0.00277 -0.24314 -0.01026 -0.07799 -0.00524 3 1PY -0.00070 0.04762 0.34023 0.10429 -0.00033 4 1PZ 0.22589 -0.00070 -0.00042 -0.00529 0.03649 5 2 C 1S -0.00105 0.02312 0.00239 0.03057 -0.00076 6 1PX -0.00277 0.24314 -0.01026 -0.07799 0.00524 7 1PY 0.00070 0.04762 -0.34023 -0.10429 -0.00033 8 1PZ 0.22589 0.00070 -0.00042 -0.00529 -0.03649 9 3 C 1S 0.00124 -0.05066 0.00874 -0.02628 0.00044 10 1PX -0.01347 -0.32589 0.00307 0.07381 -0.00253 11 1PY 0.00229 0.04557 0.32647 0.07712 -0.00016 12 1PZ 0.35361 -0.01225 -0.00222 0.00728 -0.03907 13 4 C 1S -0.00056 0.02937 -0.00522 0.01045 -0.00010 14 1PX -0.01003 0.37803 0.00201 -0.03733 0.00348 15 1PY -0.00420 0.00903 -0.33536 -0.04762 -0.00022 16 1PZ 0.42128 0.00962 -0.00374 0.01017 -0.01627 17 5 C 1S -0.00056 -0.02937 -0.00522 0.01045 0.00010 18 1PX -0.01003 -0.37803 0.00201 -0.03733 -0.00348 19 1PY 0.00420 0.00903 0.33536 0.04762 -0.00022 20 1PZ 0.42128 -0.00962 -0.00374 0.01017 0.01627 21 6 C 1S 0.00124 0.05066 0.00874 -0.02628 -0.00044 22 1PX -0.01347 0.32589 0.00307 0.07381 0.00253 23 1PY -0.00229 0.04557 -0.32647 -0.07712 -0.00016 24 1PZ 0.35361 0.01225 -0.00222 0.00728 0.03907 25 7 H 1S 0.00231 0.00754 0.27901 0.05407 0.00006 26 8 H 1S -0.00052 0.28639 -0.14171 -0.04231 0.00214 27 9 H 1S -0.00052 -0.28639 -0.14171 -0.04231 -0.00214 28 10 H 1S 0.00231 -0.00754 0.27901 0.05407 -0.00006 29 11 C 1S -0.00038 -0.10309 -0.01168 -0.08322 -0.00148 30 1PX -0.00163 -0.13255 -0.18528 0.17059 -0.00243 31 1PY -0.00733 0.19868 0.07474 0.21638 -0.00004 32 1PZ -0.25464 -0.01437 0.00405 -0.00905 -0.07426 33 12 H 1S -0.14269 0.04304 0.05084 0.04489 -0.03758 34 13 H 1S 0.14815 0.04814 0.04168 0.04103 0.04065 35 14 C 1S -0.00038 0.10309 -0.01168 -0.08322 0.00148 36 1PX -0.00163 0.13255 -0.18528 0.17059 0.00243 37 1PY 0.00733 0.19868 -0.07474 -0.21638 -0.00004 38 1PZ -0.25464 0.01437 0.00405 -0.00905 0.07426 39 15 H 1S 0.14815 -0.04814 0.04168 0.04103 -0.04065 40 16 H 1S -0.14269 -0.04304 0.05084 0.04489 0.03758 41 17 S 1S -0.00244 0.00000 -0.01828 -0.07439 0.00000 42 1PX -0.00515 0.00000 -0.03574 -0.04579 0.00000 43 1PY 0.00000 0.05202 0.00000 0.00000 0.00187 44 1PZ 0.04449 0.00000 0.00272 0.00346 0.00000 45 1D 0 0.00673 0.00000 -0.05142 0.22970 0.00000 46 1D+1 -0.06591 0.00000 -0.00689 0.03028 0.00000 47 1D-1 0.00000 -0.00003 0.00000 0.00000 0.16191 48 1D+2 -0.00121 0.00000 -0.00444 -0.02332 0.00000 49 1D-2 0.00000 -0.05306 0.00000 0.00000 0.01012 50 18 O 1S 0.05256 0.00000 0.00602 -0.04872 0.00000 51 1PX -0.06911 0.00000 -0.14029 0.58395 0.00000 52 1PY 0.00000 0.17169 0.00000 0.00000 -0.68346 53 1PZ -0.15827 0.00000 0.02774 -0.06996 0.00000 54 19 O 1S -0.05742 0.00000 0.00528 -0.04893 0.00000 55 1PX 0.02404 0.00000 -0.14247 0.58018 0.00000 56 1PY 0.00000 0.15182 0.00000 0.00000 0.69501 57 1PZ -0.18711 0.00000 -0.01082 -0.01797 0.00000 26 27 28 29 30 O O O O V Eigenvalues -- -0.42112 -0.40655 -0.37281 -0.36099 -0.00753 1 1 C 1S -0.00141 0.00523 0.00069 -0.00038 -0.00134 2 1PX 0.00454 0.10737 0.00693 -0.01107 -0.01066 3 1PY 0.00208 0.02019 -0.00010 0.00135 0.00142 4 1PZ -0.03032 0.01359 -0.27684 0.49179 0.50167 5 2 C 1S -0.00141 -0.00523 -0.00069 -0.00038 0.00134 6 1PX 0.00454 -0.10738 -0.00693 -0.01107 0.01066 7 1PY -0.00208 0.02019 -0.00010 -0.00135 0.00142 8 1PZ -0.03032 -0.01359 0.27684 0.49179 -0.50157 9 3 C 1S 0.00060 -0.02935 -0.00039 0.00013 -0.00064 10 1PX -0.00242 0.11689 -0.01472 -0.00157 0.00027 11 1PY 0.00065 0.00975 0.00028 0.00067 0.00032 12 1PZ 0.02575 -0.01072 0.57312 0.04892 0.02453 13 4 C 1S -0.00057 0.00678 -0.00015 -0.00029 0.00013 14 1PX -0.00053 -0.08295 -0.00840 0.01376 -0.01451 15 1PY -0.00098 0.00895 -0.00002 -0.00041 0.00041 16 1PZ 0.06912 -0.00859 0.27721 -0.46110 0.48815 17 5 C 1S -0.00057 -0.00678 0.00015 -0.00029 -0.00013 18 1PX -0.00053 0.08295 0.00840 0.01376 0.01451 19 1PY 0.00098 0.00895 -0.00002 0.00041 0.00041 20 1PZ 0.06912 0.00859 -0.27721 -0.46110 -0.48806 21 6 C 1S 0.00060 0.02935 0.00039 0.00013 0.00064 22 1PX -0.00242 -0.11689 0.01472 -0.00157 -0.00026 23 1PY -0.00065 0.00975 0.00028 -0.00067 0.00032 24 1PZ 0.02575 0.01072 -0.57312 0.04893 -0.02472 25 7 H 1S 0.00092 -0.00713 0.00012 0.00058 -0.00014 26 8 H 1S 0.00032 -0.05828 -0.00044 -0.00006 -0.00024 27 9 H 1S 0.00032 0.05828 0.00044 -0.00006 0.00024 28 10 H 1S 0.00092 0.00713 -0.00012 0.00058 0.00014 29 11 C 1S -0.00004 -0.11628 -0.00372 -0.00119 0.00014 30 1PX -0.00334 0.33145 0.00714 0.00307 -0.00122 31 1PY -0.00009 0.27515 0.00586 0.00044 -0.00021 32 1PZ -0.07113 -0.01205 -0.09270 -0.14193 0.02638 33 12 H 1S -0.03945 0.04174 -0.05821 -0.09753 0.06233 34 13 H 1S 0.04307 0.03511 0.06394 0.10399 -0.06743 35 14 C 1S -0.00004 0.11628 0.00372 -0.00119 -0.00013 36 1PX -0.00334 -0.33144 -0.00714 0.00307 0.00122 37 1PY 0.00009 0.27515 0.00586 -0.00044 -0.00021 38 1PZ -0.07113 0.01205 0.09270 -0.14193 -0.02639 39 15 H 1S 0.04307 -0.03511 -0.06394 0.10399 0.06744 40 16 H 1S -0.03945 -0.04174 0.05821 -0.09753 -0.06234 41 17 S 1S 0.00004 0.00000 0.00000 -0.00714 0.00000 42 1PX 0.00633 0.00000 0.00000 -0.00569 0.00000 43 1PY 0.00000 -0.06140 -0.00516 0.00000 0.00828 44 1PZ 0.07164 0.00000 0.00000 -0.00139 0.00000 45 1D 0 -0.01720 0.00000 0.00000 0.00559 0.00000 46 1D+1 0.14865 0.00000 0.00000 -0.00472 0.00000 47 1D-1 0.00000 0.01264 0.00282 0.00000 0.00250 48 1D+2 0.01051 0.00000 0.00000 0.00184 0.00000 49 1D-2 0.00000 -0.17747 -0.00511 0.00000 0.00121 50 18 O 1S -0.00361 0.00000 0.00000 -0.00200 0.00000 51 1PX -0.46249 0.00000 0.00000 -0.03756 0.00000 52 1PY 0.00000 0.49664 -0.02281 0.00000 0.00042 53 1PZ 0.50340 0.00000 0.00000 0.01877 0.00000 54 19 O 1S 0.00399 0.00000 0.00000 0.00025 0.00000 55 1PX 0.53618 0.00000 0.00000 0.05247 0.00000 56 1PY 0.00000 0.48856 0.05002 0.00000 -0.00701 57 1PZ 0.43330 0.00000 0.00000 0.00063 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- -0.00744 0.02406 0.07694 0.09672 0.10711 1 1 C 1S 0.00123 0.01460 0.00274 -0.17609 -0.06811 2 1PX 0.00661 0.02835 0.00683 0.36902 0.09692 3 1PY -0.00075 0.01588 -0.00431 0.13683 0.27087 4 1PZ -0.30007 0.00946 -0.38086 0.00618 -0.00854 5 2 C 1S 0.00123 0.01460 -0.00274 -0.17609 0.06811 6 1PX 0.00662 0.02835 -0.00683 0.36902 -0.09692 7 1PY 0.00075 -0.01588 -0.00431 -0.13683 0.27087 8 1PZ -0.30023 0.00946 0.38086 0.00618 0.00854 9 3 C 1S -0.00099 -0.03417 0.00209 -0.01126 -0.07856 10 1PX -0.01485 0.04314 0.00977 0.14146 0.05517 11 1PY 0.00041 0.02104 -0.00154 -0.00807 0.09381 12 1PZ 0.57098 -0.00916 -0.40324 0.00546 -0.00529 13 4 C 1S 0.00050 0.00303 -0.00098 -0.06923 0.02252 14 1PX 0.00742 -0.00182 -0.01108 0.10657 -0.04355 15 1PY 0.00039 0.00038 -0.00133 -0.05065 0.08271 16 1PZ -0.28191 0.00457 0.42829 0.00246 0.00381 17 5 C 1S 0.00050 0.00303 0.00098 -0.06923 -0.02252 18 1PX 0.00742 -0.00182 0.01108 0.10657 0.04355 19 1PY -0.00039 -0.00038 -0.00133 0.05065 0.08271 20 1PZ -0.28206 0.00457 -0.42829 0.00246 -0.00381 21 6 C 1S -0.00099 -0.03417 -0.00209 -0.01126 0.07856 22 1PX -0.01485 0.04314 -0.00977 0.14146 -0.05517 23 1PY -0.00041 -0.02104 -0.00154 0.00807 0.09381 24 1PZ 0.57098 -0.00916 0.40324 0.00546 0.00529 25 7 H 1S 0.00000 0.00380 0.00046 0.03638 -0.06322 26 8 H 1S -0.00037 -0.00820 0.00112 -0.02855 -0.04394 27 9 H 1S -0.00037 -0.00820 -0.00112 -0.02856 0.04394 28 10 H 1S 0.00000 0.00380 -0.00046 0.03638 0.06322 29 11 C 1S -0.00323 -0.16515 0.00241 0.10629 -0.15719 30 1PX 0.00319 0.26482 0.00136 0.35828 -0.00781 31 1PY 0.00431 0.25896 -0.00281 -0.12087 0.27005 32 1PZ 0.01226 -0.01632 0.01172 0.00371 -0.01111 33 12 H 1S 0.04168 0.00299 -0.06098 0.06490 -0.12055 34 13 H 1S -0.04394 0.00656 0.06783 0.06249 -0.10192 35 14 C 1S -0.00323 -0.16515 -0.00241 0.10629 0.15719 36 1PX 0.00319 0.26482 -0.00136 0.35828 0.00781 37 1PY -0.00431 -0.25896 -0.00281 0.12086 0.27005 38 1PZ 0.01225 -0.01632 -0.01172 0.00371 0.01111 39 15 H 1S -0.04392 0.00656 -0.06783 0.06249 0.10192 40 16 H 1S 0.04166 0.00299 0.06098 0.06490 0.12055 41 17 S 1S 0.01396 0.61744 0.00000 -0.05176 0.00000 42 1PX 0.00094 0.04878 0.00000 0.37459 0.00000 43 1PY 0.00000 0.00000 -0.01523 0.00000 0.65214 44 1PZ -0.00430 -0.00428 0.00000 -0.00972 0.00000 45 1D 0 -0.00312 -0.11769 0.00000 0.08438 0.00000 46 1D+1 -0.00304 -0.01110 0.00000 0.01055 0.00000 47 1D-1 0.00000 0.00000 0.00050 0.00000 0.00275 48 1D+2 -0.00229 -0.04951 0.00000 0.11329 0.00000 49 1D-2 0.00000 0.00000 0.00040 0.00000 -0.06977 50 18 O 1S -0.00228 -0.07171 0.00000 0.06213 0.00000 51 1PX -0.00608 -0.18668 0.00000 -0.01155 0.00000 52 1PY 0.00000 0.00000 0.00356 0.00000 -0.20439 53 1PZ -0.00832 -0.30040 0.00000 0.16155 0.00000 54 19 O 1S -0.00082 -0.07130 0.00000 0.05433 0.00000 55 1PX -0.00107 -0.14149 0.00000 -0.04843 0.00000 56 1PY 0.00000 0.00000 0.00639 0.00000 -0.20289 57 1PZ 0.00639 0.32402 0.00000 -0.15026 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 0.12238 0.13345 0.13886 0.14559 0.15940 1 1 C 1S 0.17818 -0.00352 -0.01783 0.39379 0.26642 2 1PX -0.23987 0.02390 -0.18285 -0.20092 0.03002 3 1PY -0.25889 0.00216 0.01484 0.41114 -0.21125 4 1PZ -0.00571 -0.02751 -0.00834 -0.00134 -0.00056 5 2 C 1S -0.17818 -0.00352 -0.01783 -0.39379 0.26642 6 1PX 0.23987 0.02390 -0.18285 0.20092 0.03002 7 1PY -0.25889 -0.00216 -0.01484 0.41114 0.21125 8 1PZ 0.00571 -0.02751 -0.00834 0.00134 -0.00056 9 3 C 1S 0.07705 0.00210 -0.00250 0.03170 0.03463 10 1PX 0.00702 0.02039 -0.20997 -0.01743 0.37207 11 1PY -0.10508 -0.00164 0.00543 0.12210 0.04025 12 1PZ 0.00029 0.01572 -0.00350 0.00121 0.01083 13 4 C 1S -0.03653 -0.00731 0.05564 -0.03947 -0.01964 14 1PX 0.07730 0.01603 -0.14583 -0.01211 0.27978 15 1PY -0.13612 -0.00594 0.04724 0.14040 -0.03459 16 1PZ 0.00188 -0.00442 -0.00491 -0.00112 0.00781 17 5 C 1S 0.03653 -0.00731 0.05564 0.03947 -0.01964 18 1PX -0.07730 0.01603 -0.14583 0.01211 0.27978 19 1PY -0.13612 0.00594 -0.04724 0.14040 0.03460 20 1PZ -0.00188 -0.00442 -0.00491 0.00112 0.00781 21 6 C 1S -0.07705 0.00210 -0.00250 -0.03169 0.03463 22 1PX -0.00702 0.02039 -0.20997 0.01743 0.37207 23 1PY -0.10508 0.00164 -0.00543 0.12210 -0.04025 24 1PZ -0.00029 0.01572 -0.00350 -0.00121 0.01083 25 7 H 1S 0.06884 0.00156 -0.00902 -0.20198 -0.07965 26 8 H 1S 0.05345 -0.00757 0.08405 -0.03329 -0.25077 27 9 H 1S -0.05345 -0.00757 0.08405 0.03329 -0.25077 28 10 H 1S -0.06884 0.00156 -0.00902 0.20198 -0.07965 29 11 C 1S 0.05194 0.02355 -0.15542 0.12475 -0.05166 30 1PX 0.40716 0.00211 -0.04030 0.12285 -0.14691 31 1PY -0.04758 -0.03144 0.22868 -0.13010 0.14678 32 1PZ 0.00055 0.13924 0.00692 0.01276 0.01016 33 12 H 1S 0.03246 -0.19657 -0.05657 -0.01222 -0.08979 34 13 H 1S 0.03827 0.21480 -0.00428 0.00335 -0.05676 35 14 C 1S -0.05195 0.02355 -0.15541 -0.12475 -0.05165 36 1PX -0.40716 0.00211 -0.04030 -0.12285 -0.14691 37 1PY -0.04758 0.03144 -0.22868 -0.13010 -0.14678 38 1PZ -0.00055 0.13924 0.00692 -0.01276 0.01016 39 15 H 1S -0.03827 0.21481 -0.00428 -0.00335 -0.05676 40 16 H 1S -0.03246 -0.19657 -0.05658 0.01222 -0.08979 41 17 S 1S 0.00000 0.00373 -0.01077 0.00000 -0.01475 42 1PX 0.00000 -0.07363 0.66758 0.00000 0.23030 43 1PY 0.45425 0.00000 0.00000 -0.10615 0.00000 44 1PZ 0.00000 0.69471 0.07425 0.00000 -0.00783 45 1D 0 0.00000 -0.06829 0.14628 0.00000 0.05381 46 1D+1 0.00000 0.31209 0.06570 0.00000 0.01039 47 1D-1 0.00505 0.00000 0.00000 -0.00076 0.00000 48 1D+2 0.00000 0.00031 0.10970 0.00000 0.00148 49 1D-2 -0.02801 0.00000 0.00000 0.04521 0.00000 50 18 O 1S 0.00000 0.12917 0.11312 0.00000 0.03361 51 1PX 0.00000 0.25549 -0.01840 0.00000 -0.01476 52 1PY -0.12662 0.00000 0.00000 0.03830 0.00000 53 1PZ 0.00000 0.07341 0.23915 0.00000 0.08070 54 19 O 1S 0.00000 -0.16258 0.06158 0.00000 0.03018 55 1PX 0.00000 -0.21001 -0.13136 0.00000 -0.03101 56 1PY -0.12913 0.00000 0.00000 0.03691 0.00000 57 1PZ 0.00000 0.18892 -0.18175 0.00000 -0.07423 41 42 43 44 45 V V V V V Eigenvalues -- 0.16286 0.16478 0.16966 0.17223 0.17730 1 1 C 1S -0.12568 -0.27281 -0.00714 -0.18882 -0.03112 2 1PX -0.08978 -0.30421 -0.01790 -0.25782 -0.03080 3 1PY -0.25124 0.08729 0.01714 0.13292 0.02440 4 1PZ -0.00306 -0.00198 -0.09101 -0.00190 -0.03953 5 2 C 1S 0.12567 0.27281 0.00714 -0.18882 -0.03112 6 1PX 0.08977 0.30421 0.01791 -0.25782 -0.03080 7 1PY -0.25124 0.08729 0.01714 -0.13292 -0.02440 8 1PZ 0.00306 0.00198 0.09101 -0.00190 -0.03953 9 3 C 1S -0.06917 -0.07000 -0.00056 0.36647 0.04043 10 1PX -0.13072 0.47038 0.03137 -0.00033 -0.01170 11 1PY 0.15583 0.07181 0.00399 -0.33629 -0.04239 12 1PZ -0.00410 0.01492 -0.03563 -0.00163 0.01642 13 4 C 1S -0.15772 -0.17020 -0.01192 -0.18246 -0.02383 14 1PX -0.08379 0.22593 0.01572 0.26784 0.01957 15 1PY 0.54365 -0.02627 -0.00374 -0.12437 -0.01567 16 1PZ -0.00217 0.00554 0.01472 0.00807 -0.00443 17 5 C 1S 0.15772 0.17019 0.01192 -0.18246 -0.02383 18 1PX 0.08379 -0.22593 -0.01572 0.26785 0.01957 19 1PY 0.54366 -0.02627 -0.00374 0.12436 0.01567 20 1PZ 0.00217 -0.00554 -0.01472 0.00807 -0.00443 21 6 C 1S 0.06917 0.07000 0.00056 0.36647 0.04043 22 1PX 0.13071 -0.47038 -0.03137 -0.00033 -0.01170 23 1PY 0.15583 0.07181 0.00399 0.33629 0.04238 24 1PZ 0.00410 -0.01492 0.03564 -0.00163 0.01642 25 7 H 1S -0.11819 -0.01878 -0.00541 0.04354 0.01112 26 8 H 1S -0.08704 -0.05595 -0.00280 -0.02498 0.01067 27 9 H 1S 0.08705 0.05595 0.00280 -0.02498 0.01067 28 10 H 1S 0.11819 0.01878 0.00541 0.04354 0.01112 29 11 C 1S -0.03355 -0.01296 0.00409 -0.01661 0.00043 30 1PX 0.06588 -0.01795 -0.00092 0.01511 0.01353 31 1PY -0.04359 -0.04827 -0.02104 0.03914 0.02402 32 1PZ -0.00286 0.02782 -0.42597 -0.04927 0.40287 33 12 H 1S 0.07099 0.01904 0.38635 0.03640 -0.33819 34 13 H 1S 0.06117 0.06568 -0.39392 -0.04630 0.33645 35 14 C 1S 0.03356 0.01296 -0.00409 -0.01661 0.00044 36 1PX -0.06587 0.01795 0.00092 0.01511 0.01353 37 1PY -0.04359 -0.04827 -0.02104 -0.03914 -0.02402 38 1PZ 0.00286 -0.02782 0.42599 -0.04926 0.40285 39 15 H 1S -0.06117 -0.06568 0.39393 -0.04630 0.33644 40 16 H 1S -0.07099 -0.01904 -0.38636 0.03640 -0.33818 41 17 S 1S 0.00000 0.00000 0.00000 0.02068 0.00115 42 1PX 0.00000 0.00000 0.00000 -0.00526 -0.01715 43 1PY 0.05298 -0.04744 0.00615 0.00000 0.00000 44 1PZ 0.00000 0.00000 -0.00001 0.04169 -0.36807 45 1D 0 0.00000 0.00000 0.00000 -0.00142 0.02052 46 1D+1 0.00000 0.00000 0.00000 0.01443 -0.13080 47 1D-1 0.00096 0.00222 -0.05777 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.01435 -0.01032 49 1D-2 -0.00862 0.01371 -0.00333 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00470 -0.07651 51 1PX 0.00000 0.00000 0.00000 0.00788 -0.11780 52 1PY -0.01526 0.01315 -0.00926 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 -0.00534 -0.05981 54 19 O 1S 0.00000 0.00000 0.00000 -0.01269 0.07843 55 1PX 0.00000 0.00000 0.00000 -0.01560 0.10334 56 1PY -0.01568 0.01228 0.00733 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.02153 -0.08054 46 47 48 49 50 V V V V V Eigenvalues -- 0.18795 0.19789 0.20411 0.20670 0.20949 1 1 C 1S 0.06643 0.05875 -0.07729 0.01918 0.08722 2 1PX 0.20225 0.05033 0.05110 -0.09883 0.00221 3 1PY -0.04136 -0.06964 0.10802 -0.06632 -0.07088 4 1PZ 0.00569 0.00211 0.00183 -0.00280 0.00007 5 2 C 1S -0.06643 0.05874 -0.07729 -0.01918 0.08722 6 1PX -0.20225 0.05033 0.05108 0.09884 0.00220 7 1PY -0.04136 0.06964 -0.10802 -0.06632 0.07088 8 1PZ -0.00569 0.00211 0.00183 0.00280 0.00007 9 3 C 1S 0.32934 -0.22403 0.15699 -0.08080 0.12379 10 1PX 0.09367 0.11926 -0.04947 -0.01255 0.19843 11 1PY -0.12035 -0.25344 0.19062 -0.11130 0.12694 12 1PZ 0.00332 0.00296 -0.00125 -0.00035 0.00550 13 4 C 1S -0.43507 -0.14768 -0.00942 0.05133 -0.29384 14 1PX 0.09872 -0.08920 -0.02718 0.13623 -0.14851 15 1PY 0.06567 -0.08621 -0.02593 0.13423 -0.24600 16 1PZ 0.00214 -0.00253 -0.00078 0.00393 -0.00439 17 5 C 1S 0.43508 -0.14768 -0.00941 -0.05134 -0.29384 18 1PX -0.09871 -0.08920 -0.02717 -0.13624 -0.14851 19 1PY 0.06566 0.08621 0.02591 0.13424 0.24599 20 1PZ -0.00214 -0.00253 -0.00078 -0.00393 -0.00439 21 6 C 1S -0.32934 -0.22404 0.15698 0.08082 0.12378 22 1PX -0.09368 0.11926 -0.04947 0.01255 0.19843 23 1PY -0.12035 0.25344 -0.19061 -0.11132 -0.12693 24 1PZ -0.00332 0.00296 -0.00125 0.00035 0.00550 25 7 H 1S -0.15143 0.40093 -0.27433 0.16408 -0.20263 26 8 H 1S 0.24156 0.21186 0.04207 -0.20200 0.41557 27 9 H 1S -0.24157 0.21185 0.04205 0.20202 0.41558 28 10 H 1S 0.15142 0.40093 -0.27431 -0.16411 -0.20261 29 11 C 1S 0.06052 0.16595 0.33874 0.34275 -0.11402 30 1PX -0.04510 -0.03730 0.03880 0.00304 -0.03183 31 1PY 0.10553 0.13428 0.19259 0.20303 -0.04821 32 1PZ -0.00059 -0.01125 -0.01125 -0.00655 0.00081 33 12 H 1S -0.10229 -0.18485 -0.30172 -0.31455 0.09416 34 13 H 1S -0.09576 -0.18893 -0.30178 -0.30758 0.09029 35 14 C 1S -0.06052 0.16595 0.33877 -0.34271 -0.11401 36 1PX 0.04510 -0.03730 0.03881 -0.00304 -0.03183 37 1PY 0.10553 -0.13428 -0.19261 0.20301 0.04821 38 1PZ 0.00059 -0.01125 -0.01125 0.00655 0.00081 39 15 H 1S 0.09577 -0.18894 -0.30181 0.30754 0.09028 40 16 H 1S 0.10230 -0.18486 -0.30175 0.31451 0.09415 41 17 S 1S 0.00000 -0.00352 0.00235 0.00000 -0.00056 42 1PX 0.00000 0.01199 -0.04479 0.00000 0.02571 43 1PY -0.00981 0.00000 0.00001 -0.09951 0.00000 44 1PZ 0.00000 0.00786 0.00582 0.00000 -0.00020 45 1D 0 0.00000 -0.00375 -0.02340 0.00000 0.01097 46 1D+1 0.00000 0.00453 0.00038 0.00000 0.00139 47 1D-1 0.00030 0.00000 0.00000 -0.00402 0.00000 48 1D+2 0.00000 -0.02989 -0.03428 0.00000 0.00587 49 1D-2 -0.00924 0.00000 0.00000 0.03948 0.00000 50 18 O 1S 0.00000 0.00642 -0.00045 0.00000 0.00202 51 1PX 0.00000 0.00892 0.01667 0.00000 -0.00592 52 1PY 0.00312 0.00000 0.00000 0.03725 0.00000 53 1PZ 0.00000 0.01003 -0.00740 0.00000 0.00612 54 19 O 1S 0.00000 0.00286 -0.00154 0.00000 0.00136 55 1PX 0.00000 0.00265 0.01580 0.00000 -0.00738 56 1PY 0.00353 0.00000 0.00000 0.03808 0.00000 57 1PZ 0.00000 -0.00768 0.00581 0.00000 -0.00443 51 52 53 54 55 V V V V V Eigenvalues -- 0.21155 0.21497 0.32217 0.32726 0.32956 1 1 C 1S 0.00576 -0.12470 -0.00861 -0.00105 0.01173 2 1PX -0.10841 -0.15432 0.01820 0.00099 -0.00076 3 1PY 0.12638 -0.13885 -0.00352 0.00073 -0.00997 4 1PZ -0.00304 -0.00410 0.00007 -0.00464 -0.00038 5 2 C 1S -0.00576 0.12470 0.00861 0.00105 0.01173 6 1PX 0.10841 0.15432 -0.01820 -0.00099 -0.00076 7 1PY 0.12638 -0.13885 -0.00352 0.00073 0.00997 8 1PZ 0.00304 0.00410 -0.00007 0.00464 -0.00038 9 3 C 1S -0.28350 -0.00436 0.00352 -0.00012 -0.00425 10 1PX 0.02470 -0.00056 0.00037 0.00030 0.00573 11 1PY -0.15919 0.33622 -0.00233 0.00005 0.00167 12 1PZ 0.00044 -0.00003 -0.00003 -0.00092 0.00027 13 4 C 1S -0.20690 0.06758 -0.00103 -0.00002 -0.00048 14 1PX -0.31196 -0.27174 0.00153 -0.00002 -0.00066 15 1PY 0.07768 -0.20521 -0.00050 -0.00004 -0.00060 16 1PZ -0.00893 -0.00775 0.00005 0.00007 -0.00005 17 5 C 1S 0.20689 -0.06758 0.00103 0.00002 -0.00048 18 1PX 0.31196 0.27174 -0.00153 0.00002 -0.00066 19 1PY 0.07769 -0.20521 -0.00050 -0.00004 0.00060 20 1PZ 0.00893 0.00775 -0.00005 -0.00007 -0.00005 21 6 C 1S 0.28351 0.00436 -0.00352 0.00012 -0.00425 22 1PX -0.02469 0.00056 -0.00037 -0.00030 0.00573 23 1PY -0.15919 0.33622 -0.00233 0.00005 -0.00167 24 1PZ -0.00044 0.00003 0.00003 0.00092 0.00027 25 7 H 1S 0.32463 -0.26979 -0.00162 0.00000 0.00053 26 8 H 1S 0.33603 0.23644 -0.00004 0.00001 0.00048 27 9 H 1S -0.33602 -0.23644 0.00004 -0.00001 0.00048 28 10 H 1S -0.32464 0.26979 0.00162 0.00000 0.00053 29 11 C 1S 0.02345 0.17202 -0.08313 -0.00173 -0.01547 30 1PX 0.00368 0.01249 0.05998 -0.00157 -0.01337 31 1PY -0.01356 0.09266 0.08221 0.00197 0.04606 32 1PZ -0.00063 -0.00361 -0.00354 -0.04343 0.00162 33 12 H 1S -0.01235 -0.14032 0.00983 0.01277 -0.00692 34 13 H 1S -0.01295 -0.13891 0.01016 -0.01411 -0.00389 35 14 C 1S -0.02345 -0.17202 0.08313 0.00173 -0.01547 36 1PX -0.00368 -0.01249 -0.05998 0.00157 -0.01337 37 1PY -0.01356 0.09266 0.08221 0.00197 -0.04606 38 1PZ 0.00063 0.00361 0.00354 0.04343 0.00162 39 15 H 1S 0.01295 0.13891 -0.01016 0.01411 -0.00389 40 16 H 1S 0.01236 0.14032 -0.00983 -0.01277 -0.00692 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 -0.02797 42 1PX 0.00000 0.00000 0.00000 0.00000 0.01588 43 1PY -0.01769 -0.04726 0.04414 0.00167 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00087 45 1D 0 0.00000 0.00000 0.00000 0.00000 -0.63035 46 1D+1 0.00000 0.00000 0.00000 0.00000 -0.13518 47 1D-1 -0.00134 -0.00216 -0.09105 0.97925 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.73722 49 1D-2 0.01427 0.02146 0.97191 0.09137 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.02382 51 1PX 0.00000 0.00000 0.00000 0.00000 0.12801 52 1PY 0.00611 0.01786 0.06550 0.11988 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00906 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.02339 55 1PX 0.00000 0.00000 0.00000 0.00000 0.12810 56 1PY 0.00621 0.01825 0.07081 -0.11743 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00795 56 57 V V Eigenvalues -- 0.34530 0.36200 1 1 C 1S 0.00703 0.00035 2 1PX 0.00493 0.00042 3 1PY -0.00614 -0.00041 4 1PZ -0.00057 0.00077 5 2 C 1S 0.00703 0.00035 6 1PX 0.00493 0.00042 7 1PY 0.00614 0.00041 8 1PZ -0.00057 0.00077 9 3 C 1S -0.00329 -0.00024 10 1PX 0.00276 0.00021 11 1PY 0.00244 0.00014 12 1PZ 0.00022 0.00001 13 4 C 1S 0.00022 0.00000 14 1PX -0.00065 -0.00003 15 1PY 0.00002 0.00000 16 1PZ -0.00005 0.00000 17 5 C 1S 0.00022 0.00000 18 1PX -0.00065 -0.00003 19 1PY -0.00002 0.00000 20 1PZ -0.00005 0.00000 21 6 C 1S -0.00329 -0.00024 22 1PX 0.00276 0.00021 23 1PY -0.00244 -0.00014 24 1PZ 0.00022 0.00001 25 7 H 1S 0.00084 0.00002 26 8 H 1S 0.00007 0.00001 27 9 H 1S 0.00007 0.00001 28 10 H 1S 0.00084 0.00002 29 11 C 1S 0.04939 -0.00022 30 1PX -0.05764 -0.00060 31 1PY -0.02282 0.00002 32 1PZ 0.00381 -0.01639 33 12 H 1S -0.01324 0.00860 34 13 H 1S -0.01237 -0.00880 35 14 C 1S 0.04939 -0.00022 36 1PX -0.05764 -0.00060 37 1PY 0.02282 -0.00002 38 1PZ 0.00381 -0.01639 39 15 H 1S -0.01237 -0.00880 40 16 H 1S -0.01324 0.00860 41 17 S 1S 0.08006 -0.00062 42 1PX -0.14401 -0.01552 43 1PY 0.00000 0.00000 44 1PZ 0.00991 -0.23405 45 1D 0 0.68836 -0.11799 46 1D+1 0.04415 0.90172 47 1D-1 0.00000 0.00000 48 1D+2 0.64446 0.06467 49 1D-2 0.00000 0.00000 50 18 O 1S -0.07114 -0.09780 51 1PX -0.11123 -0.08411 52 1PY 0.00000 0.00000 53 1PZ -0.13007 -0.19811 54 19 O 1S -0.07051 0.09885 55 1PX -0.09142 0.05654 56 1PY 0.00000 0.00000 57 1PZ 0.14293 -0.20995 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08289 2 1PX 0.01709 0.92104 3 1PY 0.01210 -0.03199 0.94874 4 1PZ -0.00014 -0.00215 -0.00026 1.00442 5 2 C 1S 0.29161 0.00098 0.48812 -0.00125 1.08290 6 1PX 0.00098 0.10086 -0.00300 -0.01112 0.01709 7 1PY -0.48812 0.00300 -0.63619 -0.00029 -0.01210 8 1PZ -0.00125 -0.01112 0.00029 0.62509 -0.00014 9 3 C 1S -0.00858 0.00234 -0.00734 0.00034 0.30570 10 1PX 0.01625 -0.00131 0.01845 -0.00077 -0.44485 11 1PY 0.02105 -0.01783 0.02028 -0.00054 -0.25570 12 1PZ 0.00056 -0.00034 0.00052 0.00653 -0.01275 13 4 C 1S -0.02575 -0.01349 -0.00752 -0.00057 -0.00485 14 1PX 0.01400 0.00110 0.01465 0.00998 0.02196 15 1PY 0.00884 0.01441 -0.01586 0.00022 -0.00218 16 1PZ 0.00088 0.00719 -0.00015 -0.33082 0.00066 17 5 C 1S -0.00485 0.00222 0.00433 0.00002 -0.02575 18 1PX 0.02196 0.00327 -0.02748 0.00002 0.01400 19 1PY 0.00218 0.00580 0.00335 0.00010 -0.00884 20 1PZ 0.00066 0.00049 -0.00088 -0.00921 0.00088 21 6 C 1S 0.30570 0.40689 -0.24913 0.01016 -0.00858 22 1PX -0.44485 -0.42966 0.34050 -0.02865 0.01625 23 1PY 0.25570 0.31449 -0.08258 0.00802 -0.02105 24 1PZ -0.01275 -0.02720 0.01022 0.68341 0.00056 25 7 H 1S 0.04645 -0.00184 0.06314 -0.00002 -0.01089 26 8 H 1S 0.00657 0.00720 0.00403 0.00033 0.04760 27 9 H 1S 0.04760 0.04885 -0.03378 0.00093 0.00657 28 10 H 1S -0.01089 -0.02610 -0.00149 -0.00057 0.04645 29 11 C 1S -0.02304 0.01244 -0.01623 -0.00018 0.24422 30 1PX -0.00729 -0.00804 -0.04112 0.00073 0.44510 31 1PY 0.03901 -0.00551 0.02820 0.00035 -0.20399 32 1PZ -0.00070 0.00197 -0.00008 -0.04841 0.00748 33 12 H 1S 0.02568 -0.00025 0.03071 -0.05405 0.01193 34 13 H 1S 0.02210 -0.00206 0.02708 0.05770 0.01200 35 14 C 1S 0.24422 -0.37996 -0.18918 -0.00660 -0.02304 36 1PX 0.44510 -0.54476 -0.34102 -0.01507 -0.00729 37 1PY 0.20399 -0.28502 -0.05089 -0.00409 -0.03901 38 1PZ 0.00748 -0.01206 -0.00493 0.14280 -0.00070 39 15 H 1S 0.01200 -0.01376 -0.01672 -0.03225 0.02210 40 16 H 1S 0.01193 -0.01465 -0.01847 0.02911 0.02568 41 17 S 1S -0.02050 0.00979 -0.01755 -0.00240 -0.02050 42 1PX 0.01686 -0.04447 -0.01049 0.00096 0.01686 43 1PY -0.00751 -0.00562 -0.01862 -0.00355 0.00751 44 1PZ 0.00131 -0.00057 0.00088 0.00845 0.00131 45 1D 0 0.01006 -0.00643 0.00059 0.00025 0.01006 46 1D+1 0.00156 -0.00114 0.00043 0.00478 0.00156 47 1D-1 -0.00012 0.00060 0.00098 -0.00348 0.00012 48 1D+2 0.02003 -0.03281 -0.00864 0.00070 0.02003 49 1D-2 -0.00803 0.01064 -0.00697 -0.00160 0.00803 50 18 O 1S 0.00736 -0.01066 -0.00116 0.00229 0.00736 51 1PX 0.00723 -0.00327 0.00386 0.00448 0.00723 52 1PY -0.00578 0.00947 0.01296 -0.00281 0.00578 53 1PZ 0.02478 -0.02827 -0.00174 0.00219 0.02478 54 19 O 1S 0.00584 -0.00877 -0.00083 -0.00177 0.00584 55 1PX -0.00036 0.00516 0.00594 -0.00320 -0.00036 56 1PY -0.00436 0.00762 0.01202 0.00761 0.00436 57 1PZ -0.02398 0.02650 0.00074 0.00105 -0.02398 6 7 8 9 10 6 1PX 0.92104 7 1PY 0.03199 0.94874 8 1PZ -0.00215 0.00026 1.00442 9 3 C 1S 0.40689 0.24913 0.01016 1.10634 10 1PX -0.42966 -0.34050 -0.02865 0.00702 0.97276 11 1PY -0.31449 -0.08258 -0.00802 0.07239 -0.00310 12 1PZ -0.02720 -0.01022 0.68341 0.00027 -0.00163 13 4 C 1S 0.00222 -0.00433 0.00002 0.28967 0.41725 14 1PX 0.00327 0.02748 0.00002 -0.43063 -0.45358 15 1PY -0.00580 0.00335 -0.00010 0.24168 0.32709 16 1PZ 0.00049 0.00088 -0.00921 -0.01229 -0.03067 17 5 C 1S -0.01349 0.00752 -0.00057 0.00134 -0.00154 18 1PX 0.00110 -0.01465 0.00998 0.00971 0.01020 19 1PY -0.01441 -0.01586 -0.00022 -0.00706 -0.02353 20 1PZ 0.00719 0.00015 -0.33082 0.00010 0.00068 21 6 C 1S 0.00234 0.00734 0.00034 -0.02084 -0.00643 22 1PX -0.00131 -0.01845 -0.00077 -0.00643 -0.01778 23 1PY 0.01783 0.02028 0.00054 -0.01483 -0.00423 24 1PZ -0.00034 -0.00052 0.00653 -0.00023 0.00845 25 7 H 1S -0.02610 0.00149 -0.00057 0.57094 0.00494 26 8 H 1S 0.04885 0.03378 0.00093 -0.01918 -0.01376 27 9 H 1S 0.00720 -0.00403 0.00033 0.04498 0.05361 28 10 H 1S -0.00184 -0.06314 -0.00002 0.00841 0.00049 29 11 C 1S -0.37996 0.18918 -0.00660 -0.01380 0.01583 30 1PX -0.54476 0.34102 -0.01507 -0.03073 0.03625 31 1PY 0.28502 -0.05089 0.00409 -0.01162 -0.00582 32 1PZ -0.01206 0.00493 0.14280 -0.00108 0.00222 33 12 H 1S -0.01465 0.01847 0.02911 -0.00404 0.00452 34 13 H 1S -0.01376 0.01672 -0.03225 -0.00140 -0.00138 35 14 C 1S 0.01244 0.01623 -0.00018 0.01852 -0.02506 36 1PX -0.00804 0.04112 0.00073 0.03565 -0.04752 37 1PY 0.00551 0.02820 -0.00035 0.01371 -0.01865 38 1PZ 0.00197 0.00008 -0.04841 0.00027 -0.00022 39 15 H 1S -0.00206 -0.02708 0.05770 -0.00033 0.00030 40 16 H 1S -0.00025 -0.03071 -0.05405 -0.00070 0.00112 41 17 S 1S 0.00979 0.01755 -0.00240 0.02487 -0.03070 42 1PX -0.04447 0.01049 0.00096 0.01697 -0.01548 43 1PY 0.00562 -0.01862 0.00355 0.01959 -0.02352 44 1PZ -0.00057 -0.00088 0.00845 -0.00163 0.00192 45 1D 0 -0.00643 -0.00059 0.00025 -0.00740 0.00853 46 1D+1 -0.00114 -0.00043 0.00478 -0.00108 0.00129 47 1D-1 -0.00060 0.00098 0.00348 -0.00066 0.00077 48 1D+2 -0.03281 0.00864 0.00070 -0.00362 0.00625 49 1D-2 -0.01064 -0.00697 0.00160 0.00513 -0.00402 50 18 O 1S -0.01066 0.00116 0.00229 -0.00086 0.00177 51 1PX -0.00327 -0.00386 0.00448 -0.00888 0.01034 52 1PY -0.00947 0.01296 0.00281 -0.00817 0.00977 53 1PZ -0.02827 0.00174 0.00219 -0.00858 0.01129 54 19 O 1S -0.00877 0.00083 -0.00177 -0.00058 0.00132 55 1PX 0.00516 -0.00594 -0.00320 -0.00674 0.00763 56 1PY -0.00762 0.01202 -0.00761 -0.00782 0.00928 57 1PZ 0.02650 -0.00074 0.00105 0.00955 -0.01236 11 12 13 14 15 11 1PY 1.07359 12 1PZ -0.00010 1.01684 13 4 C 1S -0.25488 0.01115 1.10576 14 1PX 0.32395 -0.03024 0.06379 1.03956 15 1PY -0.09055 0.00872 0.03275 0.04363 0.99563 16 1PZ 0.00915 0.64451 0.00173 0.00114 0.00122 17 5 C 1S 0.01148 -0.00005 0.29249 -0.01028 -0.49348 18 1PX 0.00717 0.00038 -0.01028 0.10408 -0.00063 19 1PY 0.01928 -0.00056 0.49348 0.00063 -0.64294 20 1PZ 0.00018 -0.00003 -0.00017 -0.01700 0.00009 21 6 C 1S 0.01483 -0.00023 0.00134 0.00971 0.00706 22 1PX 0.00423 0.00845 -0.00154 0.01020 0.02353 23 1PY 0.00852 -0.00030 -0.01148 -0.00717 0.01928 24 1PZ 0.00030 -0.32412 -0.00005 0.00038 0.00056 25 7 H 1S 0.79649 0.00041 -0.01618 0.01575 -0.00649 26 8 H 1S 0.01304 -0.00008 0.57047 0.69102 0.39921 27 9 H 1S -0.03489 0.00146 -0.01895 0.00421 0.01882 28 10 H 1S -0.00368 0.00005 0.04320 -0.00209 -0.06263 29 11 C 1S -0.00831 0.00000 0.02322 -0.03281 0.01609 30 1PX 0.01489 0.00228 0.03877 -0.05228 0.02864 31 1PY 0.00408 0.00010 -0.01160 0.01875 -0.00884 32 1PZ -0.00031 -0.05554 0.00078 -0.00073 0.00058 33 12 H 1S 0.00149 -0.05545 0.00298 -0.00441 0.00151 34 13 H 1S -0.00103 0.06001 0.00251 -0.00380 0.00134 35 14 C 1S -0.01732 -0.00033 0.00406 -0.00182 0.00036 36 1PX -0.02904 -0.00141 0.00908 -0.00328 -0.00094 37 1PY -0.01181 -0.00010 0.00443 -0.00212 -0.00024 38 1PZ -0.00034 -0.00896 0.00008 -0.00108 0.00008 39 15 H 1S 0.00084 0.00446 -0.00098 0.00241 -0.00012 40 16 H 1S 0.00133 -0.00449 -0.00091 0.00021 -0.00032 41 17 S 1S -0.01433 -0.00391 -0.00403 0.00633 -0.00130 42 1PX -0.00976 -0.00213 0.00040 -0.00082 0.00047 43 1PY -0.00893 -0.00349 -0.00305 0.00622 -0.00310 44 1PZ 0.00080 -0.00402 0.00025 -0.00038 0.00011 45 1D 0 0.00397 0.00169 0.00170 -0.00229 0.00077 46 1D+1 0.00053 -0.00210 0.00023 -0.00033 0.00012 47 1D-1 0.00026 -0.00207 0.00013 -0.00016 0.00012 48 1D+2 0.00218 0.00092 0.00299 -0.00405 0.00131 49 1D-2 -0.00190 -0.00098 -0.00056 0.00052 -0.00053 50 18 O 1S 0.00039 -0.00090 0.00085 -0.00129 0.00040 51 1PX 0.00502 -0.00025 0.00164 -0.00227 0.00064 52 1PY 0.00461 -0.00028 0.00157 -0.00286 0.00185 53 1PZ 0.00481 0.00173 0.00350 -0.00495 0.00161 54 19 O 1S 0.00029 0.00130 0.00068 -0.00104 0.00031 55 1PX 0.00387 0.00215 0.00062 -0.00090 0.00013 56 1PY 0.00438 0.00315 0.00145 -0.00278 0.00171 57 1PZ -0.00543 -0.00255 -0.00351 0.00499 -0.00158 16 17 18 19 20 16 1PZ 0.99627 17 5 C 1S -0.00017 1.10576 18 1PX -0.01700 0.06379 1.03956 19 1PY -0.00009 -0.03275 -0.04363 0.99563 20 1PZ 0.68470 0.00173 0.00114 -0.00122 0.99627 21 6 C 1S 0.00010 0.28967 -0.43063 -0.24168 -0.01229 22 1PX 0.00068 0.41725 -0.45358 -0.32709 -0.03067 23 1PY -0.00018 0.25488 -0.32395 -0.09055 -0.00915 24 1PZ -0.00003 0.01115 -0.03024 -0.00872 0.64451 25 7 H 1S 0.00052 0.04320 -0.00209 0.06263 -0.00017 26 8 H 1S 0.01984 -0.01895 0.00421 -0.01882 0.00009 27 9 H 1S 0.00009 0.57047 0.69102 -0.39921 0.01984 28 10 H 1S -0.00017 -0.01618 0.01575 0.00649 0.00052 29 11 C 1S -0.00160 0.00406 -0.00182 -0.00036 0.00019 30 1PX -0.00124 0.00908 -0.00328 0.00094 -0.00077 31 1PY 0.00102 -0.00443 0.00212 -0.00024 -0.00008 32 1PZ -0.01098 0.00008 -0.00108 -0.00008 0.03596 33 12 H 1S -0.00053 -0.00091 0.00021 0.00032 0.03671 34 13 H 1S 0.00065 -0.00098 0.00241 0.00012 -0.03926 35 14 C 1S 0.00019 0.02322 -0.03281 -0.01609 -0.00160 36 1PX -0.00077 0.03877 -0.05228 -0.02864 -0.00124 37 1PY 0.00008 0.01160 -0.01875 -0.00884 -0.00102 38 1PZ 0.03596 0.00078 -0.00073 -0.00058 -0.01098 39 15 H 1S -0.03926 0.00251 -0.00380 -0.00134 0.00065 40 16 H 1S 0.03671 0.00298 -0.00441 -0.00151 -0.00053 41 17 S 1S 0.00231 -0.00403 0.00633 0.00130 0.00231 42 1PX 0.00069 0.00040 -0.00082 -0.00047 0.00069 43 1PY -0.00162 0.00305 -0.00622 -0.00310 0.00162 44 1PZ 0.00077 0.00025 -0.00038 -0.00011 0.00077 45 1D 0 -0.00086 0.00170 -0.00229 -0.00077 -0.00086 46 1D+1 0.00020 0.00023 -0.00033 -0.00012 0.00020 47 1D-1 -0.00137 -0.00013 0.00016 0.00012 0.00137 48 1D+2 -0.00068 0.00299 -0.00405 -0.00131 -0.00068 49 1D-2 -0.00067 0.00056 -0.00052 -0.00053 0.00067 50 18 O 1S 0.00009 0.00085 -0.00129 -0.00040 0.00009 51 1PX -0.00051 0.00164 -0.00227 -0.00064 -0.00051 52 1PY -0.00122 -0.00157 0.00286 0.00185 0.00122 53 1PZ -0.00137 0.00350 -0.00495 -0.00161 -0.00137 54 19 O 1S -0.00047 0.00068 -0.00104 -0.00031 -0.00047 55 1PX -0.00059 0.00062 -0.00090 -0.00013 -0.00059 56 1PY 0.00315 -0.00145 0.00278 0.00171 -0.00315 57 1PZ 0.00131 -0.00351 0.00499 0.00158 0.00131 21 22 23 24 25 21 6 C 1S 1.10634 22 1PX 0.00702 0.97276 23 1PY -0.07239 0.00310 1.07359 24 1PZ 0.00027 -0.00163 0.00010 1.01684 25 7 H 1S 0.00841 0.00049 0.00368 0.00005 0.84248 26 8 H 1S 0.04498 0.05361 0.03489 0.00146 -0.01294 27 9 H 1S -0.01918 -0.01376 -0.01304 -0.00008 -0.01252 28 10 H 1S 0.57094 0.00494 -0.79649 0.00041 0.01016 29 11 C 1S 0.01852 -0.02506 0.01732 -0.00033 -0.01148 30 1PX 0.03565 -0.04752 0.02904 -0.00141 -0.01807 31 1PY -0.01371 0.01865 -0.01181 0.00010 0.00914 32 1PZ 0.00027 -0.00022 0.00034 -0.00896 -0.00049 33 12 H 1S -0.00070 0.00112 -0.00133 -0.00449 0.00745 34 13 H 1S -0.00033 0.00030 -0.00084 0.00446 0.00590 35 14 C 1S -0.01380 0.01583 0.00831 0.00000 -0.00779 36 1PX -0.03073 0.03625 -0.01489 0.00228 -0.01278 37 1PY 0.01162 0.00582 0.00408 -0.00010 -0.00874 38 1PZ -0.00108 0.00222 0.00031 -0.05554 -0.00019 39 15 H 1S -0.00140 -0.00138 0.00103 0.06001 0.00349 40 16 H 1S -0.00404 0.00452 -0.00149 -0.05545 0.00408 41 17 S 1S 0.02487 -0.03070 0.01433 -0.00391 -0.00153 42 1PX 0.01697 -0.01548 0.00976 -0.00213 -0.00137 43 1PY -0.01959 0.02352 -0.00893 0.00349 0.00368 44 1PZ -0.00163 0.00192 -0.00080 -0.00402 0.00002 45 1D 0 -0.00740 0.00853 -0.00397 0.00169 -0.00001 46 1D+1 -0.00108 0.00129 -0.00053 -0.00210 0.00001 47 1D-1 0.00066 -0.00077 0.00026 0.00207 -0.00015 48 1D+2 -0.00362 0.00625 -0.00218 0.00092 -0.00100 49 1D-2 -0.00513 0.00402 -0.00190 0.00098 0.00144 50 18 O 1S -0.00086 0.00177 -0.00039 -0.00090 -0.00017 51 1PX -0.00888 0.01034 -0.00502 -0.00025 0.00036 52 1PY 0.00817 -0.00977 0.00461 0.00028 -0.00156 53 1PZ -0.00858 0.01129 -0.00481 0.00173 -0.00013 54 19 O 1S -0.00058 0.00132 -0.00029 0.00130 -0.00012 55 1PX -0.00674 0.00763 -0.00387 0.00215 0.00057 56 1PY 0.00782 -0.00928 0.00438 -0.00315 -0.00153 57 1PZ 0.00955 -0.01236 0.00543 -0.00255 0.00002 26 27 28 29 30 26 8 H 1S 0.84886 27 9 H 1S -0.01278 0.84886 28 10 H 1S -0.01252 -0.01294 0.84248 29 11 C 1S -0.00716 0.00528 -0.00779 1.14665 30 1PX -0.01452 0.00935 -0.01278 -0.09446 1.15810 31 1PY 0.00382 -0.00298 0.00874 -0.03330 0.07500 32 1PZ -0.00023 0.00016 -0.00019 0.00208 -0.00277 33 12 H 1S -0.00127 0.00084 0.00408 0.50237 -0.09431 34 13 H 1S -0.00076 0.00087 0.00349 0.50264 -0.10489 35 14 C 1S 0.00528 -0.00716 -0.01148 -0.04347 0.03070 36 1PX 0.00935 -0.01452 -0.01807 0.03070 -0.07625 37 1PY 0.00298 -0.00382 -0.00914 -0.06908 0.07524 38 1PZ 0.00016 -0.00023 -0.00049 -0.00255 0.00276 39 15 H 1S 0.00087 -0.00076 0.00590 0.01400 -0.01526 40 16 H 1S 0.00084 -0.00127 0.00745 0.01705 -0.01868 41 17 S 1S 0.00444 0.00444 -0.00153 0.20134 -0.28789 42 1PX 0.00179 0.00179 -0.00137 0.21803 -0.18203 43 1PY 0.00445 -0.00445 -0.00368 0.28049 -0.34651 44 1PZ -0.00024 -0.00024 0.00002 -0.01582 0.01968 45 1D 0 -0.00131 -0.00131 -0.00001 -0.07059 0.09386 46 1D+1 -0.00018 -0.00018 0.00001 -0.00813 0.01144 47 1D-1 -0.00014 0.00014 0.00015 -0.00712 0.01008 48 1D+2 -0.00124 -0.00124 -0.00100 -0.01206 0.04907 49 1D-2 0.00065 -0.00065 -0.00144 0.09741 -0.10578 50 18 O 1S -0.00034 -0.00034 -0.00017 0.00222 0.00681 51 1PX -0.00163 -0.00163 0.00036 -0.07885 0.09274 52 1PY -0.00213 0.00213 0.00156 -0.08232 0.08505 53 1PZ -0.00199 -0.00199 -0.00013 -0.03896 0.07409 54 19 O 1S -0.00027 -0.00027 -0.00012 0.00245 0.00465 55 1PX -0.00115 -0.00115 0.00057 -0.07145 0.07996 56 1PY -0.00202 0.00202 0.00153 -0.08213 0.08612 57 1PZ 0.00215 0.00215 0.00002 0.04988 -0.08501 31 32 33 34 35 31 1PY 1.23319 32 1PZ 0.00196 1.25891 33 12 H 1S 0.50433 0.64147 0.77312 34 13 H 1S 0.43105 -0.69043 0.06170 0.77291 35 14 C 1S 0.06908 -0.00255 0.01705 0.01400 1.14665 36 1PX -0.07524 0.00276 -0.01868 -0.01526 -0.09446 37 1PY 0.10806 -0.00566 0.02026 0.01672 0.03330 38 1PZ 0.00566 0.00017 0.00117 0.00086 0.00208 39 15 H 1S -0.01672 0.00086 0.00031 0.00401 0.50264 40 16 H 1S -0.02026 0.00117 0.00315 0.00031 0.50237 41 17 S 1S -0.31839 0.02015 0.00070 -0.00069 0.20134 42 1PX -0.30257 0.01844 -0.00303 -0.00369 0.21803 43 1PY -0.29291 0.02358 0.03258 0.02913 -0.28049 44 1PZ 0.02253 0.09893 0.04050 -0.04364 -0.01582 45 1D 0 0.09407 -0.01288 -0.00268 0.00601 -0.07059 46 1D+1 0.01322 0.04818 0.02685 -0.02683 -0.00813 47 1D-1 0.00971 0.03495 0.01815 -0.01903 0.00712 48 1D+2 -0.01488 -0.00094 -0.01614 -0.01470 -0.01206 49 1D-2 -0.13062 0.00910 -0.00285 -0.00397 -0.09741 50 18 O 1S -0.00479 0.01853 0.01193 -0.00732 0.00222 51 1PX 0.10156 0.01750 0.03333 -0.01698 -0.07885 52 1PY 0.07771 -0.00269 -0.00603 -0.00913 0.08232 53 1PZ 0.06520 0.00605 0.00979 -0.00612 -0.03896 54 19 O 1S -0.00537 -0.01961 -0.00749 0.01401 0.00245 55 1PX 0.09033 -0.02553 -0.01446 0.03401 -0.07145 56 1PY 0.07646 -0.00868 -0.01032 -0.00288 0.08213 57 1PZ -0.07856 0.02198 0.01015 -0.01868 0.04988 36 37 38 39 40 36 1PX 1.15810 37 1PY -0.07500 1.23319 38 1PZ -0.00277 -0.00196 1.25891 39 15 H 1S -0.10489 -0.43105 -0.69043 0.77291 40 16 H 1S -0.09431 -0.50433 0.64147 0.06170 0.77312 41 17 S 1S -0.28789 0.31839 0.02015 -0.00069 0.00070 42 1PX -0.18203 0.30257 0.01844 -0.00369 -0.00303 43 1PY 0.34651 -0.29291 -0.02358 -0.02913 -0.03258 44 1PZ 0.01968 -0.02253 0.09893 -0.04364 0.04050 45 1D 0 0.09386 -0.09407 -0.01288 0.00601 -0.00268 46 1D+1 0.01144 -0.01322 0.04818 -0.02683 0.02685 47 1D-1 -0.01008 0.00971 -0.03495 0.01903 -0.01815 48 1D+2 0.04907 0.01488 -0.00094 -0.01470 -0.01614 49 1D-2 0.10578 -0.13062 -0.00910 0.00397 0.00285 50 18 O 1S 0.00681 0.00479 0.01853 -0.00732 0.01193 51 1PX 0.09274 -0.10156 0.01750 -0.01698 0.03333 52 1PY -0.08505 0.07771 0.00269 0.00913 0.00603 53 1PZ 0.07409 -0.06520 0.00605 -0.00612 0.00979 54 19 O 1S 0.00465 0.00537 -0.01961 0.01401 -0.00749 55 1PX 0.07996 -0.09033 -0.02553 0.03401 -0.01446 56 1PY -0.08612 0.07646 0.00868 0.00288 0.01032 57 1PZ -0.08501 0.07856 0.02198 -0.01868 0.01015 41 42 43 44 45 41 17 S 1S 1.21581 42 1PX 0.02474 0.65763 43 1PY 0.00000 0.00000 0.67443 44 1PZ -0.00218 -0.00173 0.00000 0.63897 45 1D 0 0.01386 -0.06915 0.00000 0.02020 0.12770 46 1D+1 0.00050 -0.01284 0.00000 -0.11970 0.00489 47 1D-1 0.00000 0.00000 -0.00383 0.00000 0.00000 48 1D+2 0.01285 -0.06580 0.00000 -0.00407 -0.00705 49 1D-2 0.00000 0.00000 0.05239 0.00000 0.00000 50 18 O 1S 0.11015 -0.21418 0.00000 -0.29630 0.06157 51 1PX 0.25156 0.05478 0.00000 -0.47901 0.30034 52 1PY 0.00000 0.00000 0.39602 0.00000 0.00000 53 1PZ 0.41544 -0.48402 0.00000 -0.26958 -0.04371 54 19 O 1S 0.11022 -0.16951 0.00000 0.32413 0.07714 55 1PX 0.18978 0.18530 0.00000 0.41429 0.28527 56 1PY 0.00000 0.00000 0.39656 0.00000 0.00000 57 1PZ -0.44775 0.41892 0.00000 -0.39891 -0.06404 46 47 48 49 50 46 1D+1 0.09456 47 1D-1 0.00000 0.05877 48 1D+2 0.00480 0.00000 0.01450 49 1D-2 0.00000 -0.00122 0.00000 0.07352 50 18 O 1S 0.06979 0.00000 0.02165 0.00000 1.87854 51 1PX 0.00432 0.00000 -0.04738 0.00000 -0.14276 52 1PY 0.00000 -0.22111 0.00000 -0.19283 0.00000 53 1PZ 0.26168 0.00000 0.08644 0.00000 -0.20778 54 19 O 1S -0.05484 0.00000 0.01277 0.00000 0.02933 55 1PX 0.11508 0.00000 -0.04845 0.00000 0.07970 56 1PY 0.00000 0.24660 0.00000 -0.15953 0.00000 57 1PZ 0.26015 0.00000 -0.04149 0.00000 0.02971 51 52 53 54 55 51 1PX 1.69797 52 1PY 0.00000 1.83961 53 1PZ -0.20867 0.00000 1.50890 54 19 O 1S 0.07450 0.00000 -0.04046 1.87843 55 1PX 0.02791 0.00000 0.04270 -0.11177 1.75223 56 1PY 0.00000 -0.10388 0.00000 0.00000 0.00000 57 1PZ -0.00874 0.00000 0.25924 0.22613 0.17317 56 57 56 1PY 1.83924 57 1PZ 0.00000 1.45306 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08289 2 1PX 0.00000 0.92104 3 1PY 0.00000 0.00000 0.94874 4 1PZ 0.00000 0.00000 0.00000 1.00442 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08290 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.92104 7 1PY 0.00000 0.94874 8 1PZ 0.00000 0.00000 1.00442 9 3 C 1S 0.00000 0.00000 0.00000 1.10634 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97276 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07359 12 1PZ 0.00000 1.01684 13 4 C 1S 0.00000 0.00000 1.10576 14 1PX 0.00000 0.00000 0.00000 1.03956 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99563 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99627 17 5 C 1S 0.00000 1.10576 18 1PX 0.00000 0.00000 1.03956 19 1PY 0.00000 0.00000 0.00000 0.99563 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99627 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10634 22 1PX 0.00000 0.97276 23 1PY 0.00000 0.00000 1.07359 24 1PZ 0.00000 0.00000 0.00000 1.01684 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84248 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84886 27 9 H 1S 0.00000 0.84886 28 10 H 1S 0.00000 0.00000 0.84248 29 11 C 1S 0.00000 0.00000 0.00000 1.14665 30 1PX 0.00000 0.00000 0.00000 0.00000 1.15810 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.23319 32 1PZ 0.00000 1.25891 33 12 H 1S 0.00000 0.00000 0.77312 34 13 H 1S 0.00000 0.00000 0.00000 0.77291 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.14665 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.15810 37 1PY 0.00000 1.23319 38 1PZ 0.00000 0.00000 1.25891 39 15 H 1S 0.00000 0.00000 0.00000 0.77291 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.77312 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.21581 42 1PX 0.00000 0.65763 43 1PY 0.00000 0.00000 0.67443 44 1PZ 0.00000 0.00000 0.00000 0.63897 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.12770 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.09456 47 1D-1 0.00000 0.05877 48 1D+2 0.00000 0.00000 0.01450 49 1D-2 0.00000 0.00000 0.00000 0.07352 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87854 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.69797 52 1PY 0.00000 1.83961 53 1PZ 0.00000 0.00000 1.50890 54 19 O 1S 0.00000 0.00000 0.00000 1.87843 55 1PX 0.00000 0.00000 0.00000 0.00000 1.75223 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.83924 57 1PZ 0.00000 1.45306 Gross orbital populations: 1 1 1 C 1S 1.08289 2 1PX 0.92104 3 1PY 0.94874 4 1PZ 1.00442 5 2 C 1S 1.08290 6 1PX 0.92104 7 1PY 0.94874 8 1PZ 1.00442 9 3 C 1S 1.10634 10 1PX 0.97276 11 1PY 1.07359 12 1PZ 1.01684 13 4 C 1S 1.10576 14 1PX 1.03956 15 1PY 0.99563 16 1PZ 0.99627 17 5 C 1S 1.10576 18 1PX 1.03956 19 1PY 0.99563 20 1PZ 0.99627 21 6 C 1S 1.10634 22 1PX 0.97276 23 1PY 1.07359 24 1PZ 1.01684 25 7 H 1S 0.84248 26 8 H 1S 0.84886 27 9 H 1S 0.84886 28 10 H 1S 0.84248 29 11 C 1S 1.14665 30 1PX 1.15810 31 1PY 1.23319 32 1PZ 1.25891 33 12 H 1S 0.77312 34 13 H 1S 0.77291 35 14 C 1S 1.14665 36 1PX 1.15810 37 1PY 1.23319 38 1PZ 1.25891 39 15 H 1S 0.77291 40 16 H 1S 0.77312 41 17 S 1S 1.21581 42 1PX 0.65763 43 1PY 0.67443 44 1PZ 0.63897 45 1D 0 0.12770 46 1D+1 0.09456 47 1D-1 0.05877 48 1D+2 0.01450 49 1D-2 0.07352 50 18 O 1S 1.87854 51 1PX 1.69797 52 1PY 1.83961 53 1PZ 1.50890 54 19 O 1S 1.87843 55 1PX 1.75223 56 1PY 1.83924 57 1PZ 1.45306 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.957100 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.957101 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169533 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137210 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137210 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169533 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.842482 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848856 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848856 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842482 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.796859 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.773121 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.772910 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.796860 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772910 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.773121 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555891 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.925008 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.922958 Mulliken charges: 1 1 C 0.042900 2 C 0.042899 3 C -0.169533 4 C -0.137210 5 C -0.137210 6 C -0.169533 7 H 0.157518 8 H 0.151144 9 H 0.151144 10 H 0.157518 11 C -0.796859 12 H 0.226879 13 H 0.227090 14 C -0.796860 15 H 0.227090 16 H 0.226879 17 S 2.444109 18 O -0.925008 19 O -0.922958 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042900 2 C 0.042899 3 C -0.012015 4 C 0.013934 5 C 0.013934 6 C -0.012015 11 C -0.342890 14 C -0.342890 17 S 2.444109 18 O -0.925008 19 O -0.922958 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5606 Y= 0.0000 Z= -0.3716 Tot= 5.5730 N-N= 3.409835331495D+02 E-N=-6.098098756165D+02 KE=-3.445683196076D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177946 -1.008126 2 O -1.119292 -1.081360 3 O -1.044728 -0.846983 4 O -1.031744 -0.985559 5 O -0.998065 -1.003105 6 O -0.914549 -0.917570 7 O -0.892814 -0.861606 8 O -0.793050 -0.778414 9 O -0.760493 -0.732032 10 O -0.722764 -0.650969 11 O -0.645331 -0.624191 12 O -0.598367 -0.585308 13 O -0.597401 -0.539533 14 O -0.593640 -0.529916 15 O -0.556132 -0.501861 16 O -0.548193 -0.540685 17 O -0.538973 -0.473415 18 O -0.533920 -0.487206 19 O -0.524226 -0.427037 20 O -0.521831 -0.403954 21 O -0.480341 -0.458478 22 O -0.476016 -0.442025 23 O -0.459237 -0.434161 24 O -0.433035 -0.302754 25 O -0.428159 -0.264119 26 O -0.421119 -0.258092 27 O -0.406554 -0.303954 28 O -0.372813 -0.395619 29 O -0.360989 -0.390384 30 V -0.007529 -0.287265 31 V -0.007440 -0.285197 32 V 0.024056 -0.191624 33 V 0.076940 -0.243478 34 V 0.096720 -0.192264 35 V 0.107110 -0.157521 36 V 0.122377 -0.172547 37 V 0.133451 -0.123817 38 V 0.138860 -0.114675 39 V 0.145592 -0.223779 40 V 0.159402 -0.193611 41 V 0.162859 -0.175439 42 V 0.164781 -0.184138 43 V 0.169659 -0.269857 44 V 0.172231 -0.201025 45 V 0.177296 -0.211915 46 V 0.187953 -0.248218 47 V 0.197886 -0.259568 48 V 0.204114 -0.266016 49 V 0.206699 -0.257989 50 V 0.209486 -0.234435 51 V 0.211546 -0.229000 52 V 0.214972 -0.200604 53 V 0.322168 -0.117614 54 V 0.327259 -0.116767 55 V 0.329560 -0.111733 56 V 0.345300 -0.076473 57 V 0.362002 -0.039417 Total kinetic energy from orbitals=-3.445683196076D+01 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 0.000021353 -0.000011533 0.000078592 2 6 0.000020545 0.000011912 0.000078655 3 6 0.000005502 -0.000018768 -0.000021489 4 6 -0.000017245 0.000008355 -0.000127832 5 6 -0.000017369 -0.000008253 -0.000127843 6 6 0.000005513 0.000018915 -0.000021437 7 1 0.000000374 -0.000001800 -0.000001895 8 1 -0.000011652 -0.000003087 -0.000017407 9 1 -0.000011786 0.000003073 -0.000017390 10 1 0.000000386 0.000001482 -0.000001919 11 6 0.000007256 0.000009630 0.000166446 12 1 0.000003201 -0.000027167 0.000000940 13 1 0.000005994 -0.000006187 0.000042530 14 6 0.000006607 -0.000010583 0.000166606 15 1 0.000006044 0.000006432 0.000042751 16 1 0.000003279 0.000027451 0.000000645 17 16 -0.000052183 0.000000241 0.000025348 18 8 0.000253910 -0.000000055 -0.000100348 19 8 -0.000229729 -0.000000057 -0.000164952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253910 RMS 0.000068633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241698 RMS 0.000078723 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00703 0.01195 0.01426 0.01624 0.02083 Eigenvalues --- 0.02100 0.02104 0.02118 0.02135 0.02139 Eigenvalues --- 0.03178 0.04775 0.05814 0.05989 0.06476 Eigenvalues --- 0.08094 0.08567 0.08606 0.09184 0.09351 Eigenvalues --- 0.10596 0.13482 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23230 0.24039 Eigenvalues --- 0.24646 0.27370 0.27455 0.32130 0.32602 Eigenvalues --- 0.32602 0.32617 0.32617 0.33069 0.34878 Eigenvalues --- 0.34878 0.34996 0.34996 0.38719 0.41783 Eigenvalues --- 0.44102 0.45681 0.46113 0.46654 0.97458 Eigenvalues --- 0.97600 RFO step: Lambda=-4.19385037D-05 EMin= 7.03077740D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01025824 RMS(Int)= 0.00005621 Iteration 2 RMS(Cart)= 0.00007237 RMS(Int)= 0.00000639 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68207 0.00000 0.00000 -0.00002 -0.00001 2.68206 R2 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R3 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R4 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R5 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R6 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R7 2.05682 0.00000 0.00000 -0.00001 -0.00001 2.05682 R8 2.63761 0.00000 0.00000 -0.00002 -0.00002 2.63758 R9 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R10 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R11 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R12 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R13 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R14 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R15 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R16 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R17 2.09730 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R18 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R19 2.73374 -0.00008 0.00000 -0.00009 -0.00009 2.73366 R20 2.73316 -0.00007 0.00000 -0.00007 -0.00007 2.73309 A1 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A2 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01413 A3 2.17240 0.00001 0.00000 -0.00007 -0.00006 2.17234 A4 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A5 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01413 A6 2.17240 0.00001 0.00000 -0.00007 -0.00006 2.17234 A7 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A8 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A9 2.09767 0.00000 0.00000 -0.00001 -0.00002 2.09765 A10 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A11 2.08630 0.00000 0.00000 -0.00001 -0.00001 2.08629 A12 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A13 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A14 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A15 2.08631 0.00000 0.00000 -0.00001 -0.00001 2.08629 A16 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A17 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A18 2.09767 0.00000 0.00000 -0.00001 -0.00002 2.09765 A19 1.94817 0.00010 0.00000 0.00187 0.00188 1.95005 A20 1.94708 -0.00012 0.00000 -0.00208 -0.00208 1.94500 A21 1.83581 0.00003 0.00000 0.00050 0.00048 1.83629 A22 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A23 1.95974 0.00005 0.00000 0.00162 0.00163 1.96137 A24 1.95973 -0.00007 0.00000 -0.00186 -0.00186 1.95788 A25 1.94708 -0.00012 0.00000 -0.00208 -0.00208 1.94500 A26 1.94818 0.00010 0.00000 0.00187 0.00188 1.95005 A27 1.83581 0.00003 0.00000 0.00050 0.00047 1.83629 A28 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A29 1.95973 -0.00007 0.00000 -0.00186 -0.00186 1.95788 A30 1.95974 0.00005 0.00000 0.00162 0.00163 1.96137 A31 1.72036 -0.00002 0.00000 0.00030 0.00027 1.72063 A32 1.90956 -0.00006 0.00000 -0.00107 -0.00106 1.90849 A33 1.90825 0.00008 0.00000 0.00101 0.00102 1.90927 A34 1.90956 -0.00006 0.00000 -0.00107 -0.00106 1.90849 A35 1.90825 0.00008 0.00000 0.00101 0.00102 1.90927 A36 2.07469 -0.00001 0.00000 -0.00010 -0.00011 2.07458 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13319 -0.00010 0.00000 -0.00502 -0.00502 -3.13821 D3 3.13319 0.00010 0.00000 0.00502 0.00502 3.13821 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00196 -0.00007 0.00000 -0.00294 -0.00294 -0.00099 D6 3.14129 0.00003 0.00000 0.00147 0.00147 -3.14042 D7 -3.13043 -0.00018 0.00000 -0.00845 -0.00845 -3.13887 D8 0.00890 -0.00008 0.00000 -0.00403 -0.00403 0.00487 D9 2.06949 -0.00003 0.00000 0.00665 0.00665 2.07614 D10 -2.18926 -0.00004 0.00000 0.00642 0.00642 -2.18284 D11 -0.05957 0.00010 0.00000 0.00978 0.00978 -0.04979 D12 -1.08092 0.00007 0.00000 0.01192 0.01192 -1.06900 D13 0.94352 0.00007 0.00000 0.01169 0.01169 0.95521 D14 3.07321 0.00021 0.00000 0.01505 0.01505 3.08825 D15 -0.00196 0.00007 0.00000 0.00294 0.00294 0.00099 D16 -3.14129 -0.00003 0.00000 -0.00147 -0.00147 3.14042 D17 3.13043 0.00018 0.00000 0.00845 0.00845 3.13887 D18 -0.00890 0.00008 0.00000 0.00403 0.00403 -0.00487 D19 2.18926 0.00004 0.00000 -0.00642 -0.00642 2.18284 D20 -2.06949 0.00003 0.00000 -0.00665 -0.00665 -2.07614 D21 0.05957 -0.00010 0.00000 -0.00978 -0.00978 0.04979 D22 -0.94352 -0.00007 0.00000 -0.01169 -0.01169 -0.95521 D23 1.08092 -0.00007 0.00000 -0.01192 -0.01192 1.06900 D24 -3.07321 -0.00021 0.00000 -0.01505 -0.01505 -3.08825 D25 0.00197 -0.00007 0.00000 -0.00295 -0.00295 -0.00099 D26 -3.13868 -0.00006 0.00000 -0.00297 -0.00297 3.14153 D27 3.14130 0.00003 0.00000 0.00145 0.00145 -3.14043 D28 0.00066 0.00003 0.00000 0.00143 0.00143 0.00209 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14064 0.00000 0.00000 -0.00002 -0.00002 -3.14066 D31 3.14064 0.00000 0.00000 0.00002 0.00002 3.14066 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00197 0.00007 0.00000 0.00295 0.00295 0.00099 D34 -3.14130 -0.00003 0.00000 -0.00145 -0.00145 3.14043 D35 3.13868 0.00006 0.00000 0.00297 0.00297 -3.14153 D36 -0.00066 -0.00003 0.00000 -0.00143 -0.00143 -0.00209 D37 -0.08254 0.00014 0.00000 0.01355 0.01355 -0.06899 D38 -2.07515 0.00024 0.00000 0.01495 0.01495 -2.06020 D39 1.90820 0.00024 0.00000 0.01513 0.01513 1.92333 D40 -2.20472 -0.00003 0.00000 0.01001 0.01001 -2.19470 D41 2.08586 0.00007 0.00000 0.01141 0.01141 2.09727 D42 -0.21398 0.00007 0.00000 0.01159 0.01159 -0.20238 D43 2.03829 -0.00003 0.00000 0.01027 0.01027 2.04856 D44 0.04568 0.00007 0.00000 0.01167 0.01167 0.05735 D45 -2.25416 0.00007 0.00000 0.01185 0.01185 -2.24231 D46 0.08254 -0.00014 0.00000 -0.01355 -0.01355 0.06899 D47 2.07515 -0.00024 0.00000 -0.01495 -0.01495 2.06020 D48 -1.90819 -0.00024 0.00000 -0.01513 -0.01513 -1.92333 D49 -2.03829 0.00003 0.00000 -0.01027 -0.01027 -2.04856 D50 -0.04568 -0.00007 0.00000 -0.01167 -0.01167 -0.05735 D51 2.25416 -0.00007 0.00000 -0.01185 -0.01185 2.24231 D52 2.20472 0.00003 0.00000 -0.01001 -0.01001 2.19470 D53 -2.08586 -0.00007 0.00000 -0.01141 -0.01141 -2.09727 D54 0.21398 -0.00007 0.00000 -0.01159 -0.01159 0.20238 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.043926 0.001800 NO RMS Displacement 0.010258 0.001200 NO Predicted change in Energy=-2.107585D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743901 -0.709686 -0.096612 2 6 0 0.743978 0.709598 -0.096662 3 6 0 1.946499 1.408898 -0.172712 4 6 0 3.152673 0.697694 -0.250155 5 6 0 3.152597 -0.698056 -0.250106 6 6 0 1.946345 -1.409122 -0.172613 7 1 0 1.951867 2.497303 -0.174184 8 1 0 4.094345 1.242251 -0.309769 9 1 0 4.094209 -1.242720 -0.309682 10 1 0 1.951594 -2.497529 -0.174008 11 6 0 -0.599533 1.349081 -0.007181 12 1 0 -0.660234 2.060423 0.842520 13 1 0 -0.811209 1.974878 -0.899080 14 6 0 -0.599681 -1.349016 -0.007086 15 1 0 -0.811425 -1.974853 -0.898941 16 1 0 -0.660459 -2.060292 0.842665 17 16 0 -1.748890 0.000101 0.155094 18 8 0 -2.650696 0.000110 -0.975997 19 8 0 -2.304006 0.000178 1.490606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419284 0.000000 3 C 2.437300 1.393148 0.000000 4 C 2.794008 2.413610 1.402378 0.000000 5 C 2.413610 2.794008 2.428974 1.395750 0.000000 6 C 1.393148 2.437300 2.818020 2.428974 1.402378 7 H 3.427825 2.158911 1.088420 2.164787 3.414357 8 H 3.883422 3.399131 2.158656 1.089422 2.157600 9 H 3.399131 3.883422 3.415039 2.157600 1.089422 10 H 2.158911 3.427824 3.906430 3.414357 2.164786 11 C 2.459946 1.490627 2.552109 3.816070 4.281152 12 H 3.244544 2.163008 2.872323 4.193951 4.831223 13 H 3.204560 2.159494 2.907387 4.214815 4.824676 14 C 1.490626 2.459946 3.757200 4.281152 3.816070 15 H 2.159495 3.204561 4.425305 4.824677 4.214815 16 H 2.163008 3.244545 4.456736 4.831223 4.193952 17 S 2.604066 2.604066 3.968384 4.967513 4.967513 18 O 3.577766 3.577767 4.874849 5.890039 5.890039 19 O 3.508975 3.508975 4.776810 5.769933 5.769933 6 7 8 9 10 6 C 0.000000 7 H 3.906430 0.000000 8 H 3.415039 2.486715 0.000000 9 H 2.158656 4.312280 2.484970 0.000000 10 H 1.088420 4.994832 4.312280 2.486715 0.000000 11 C 3.757200 2.802847 4.704834 5.370303 4.618710 12 H 4.456736 2.836833 4.960160 5.902800 5.350692 13 H 4.425304 2.903961 4.994846 5.896054 5.306716 14 C 2.552109 4.618710 5.370303 4.704834 2.802847 15 H 2.907387 5.306717 5.896054 4.994847 2.903962 16 H 2.872323 5.350692 5.902800 4.960161 2.836834 17 S 3.968384 4.476611 5.991863 5.991864 4.476611 18 O 4.874849 5.297401 6.890743 6.890743 5.297401 19 O 4.776810 5.207650 6.761878 6.761878 5.207650 11 12 13 14 15 11 C 0.000000 12 H 1.109812 0.000000 13 H 1.109916 1.750223 0.000000 14 C 2.698096 3.514224 3.447995 0.000000 15 H 3.447995 4.397613 3.949731 1.109916 0.000000 16 H 3.514224 4.120715 4.397613 1.109813 1.750223 17 S 1.779635 2.429538 2.426989 1.779635 2.426989 18 O 2.639241 3.393204 2.699877 2.639241 2.699877 19 O 2.639722 2.714151 3.440710 2.639722 3.440710 16 17 18 19 16 H 0.000000 17 S 2.429538 0.000000 18 O 3.393203 1.446590 0.000000 19 O 2.714150 1.446287 2.490848 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 0.698255 -0.709642 -0.029555 2 6 0 0.698256 0.709642 -0.029555 3 6 0 1.902895 1.409010 -0.005289 4 6 0 3.111371 0.697875 0.017850 5 6 0 3.111371 -0.697875 0.017850 6 6 0 1.902895 -1.409010 -0.005289 7 1 0 1.908304 2.497416 -0.006277 8 1 0 4.054707 1.242485 0.036791 9 1 0 4.054707 -1.242485 0.036791 10 1 0 1.908304 -2.497416 -0.006277 11 6 0 -0.648080 1.349048 -0.052123 12 1 0 -0.779292 2.060358 0.789604 13 1 0 -0.784866 1.974865 -0.958521 14 6 0 -0.648080 -1.349048 -0.052123 15 1 0 -0.784866 -1.974866 -0.958520 16 1 0 -0.779293 -2.060358 0.789605 17 16 0 -1.806875 0.000000 0.013940 18 8 0 -2.611466 0.000000 -1.188248 19 8 0 -2.471161 0.000000 1.298646 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272482 0.6761563 0.6003116 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 340.9719308436 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:\3rd year\Transition States\Ex 3\Chelotropic\opt product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000998 0.000000 Ang= -0.11 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) = -0.101578975033 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9971 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 -0.000014488 0.000007074 0.000131718 2 6 -0.000014703 -0.000007020 0.000131730 3 6 -0.000018636 0.000007724 -0.000282443 4 6 0.000011407 0.000008392 0.000040620 5 6 0.000011407 -0.000008327 0.000040620 6 6 -0.000018744 -0.000007744 -0.000282440 7 1 0.000005003 0.000003139 0.000094906 8 1 -0.000001090 -0.000000184 -0.000010824 9 1 -0.000001094 0.000000164 -0.000010819 10 1 0.000005003 -0.000003196 0.000094905 11 6 0.000012157 -0.000030217 0.000072719 12 1 0.000058900 -0.000171827 0.000008315 13 1 -0.000059358 0.000172868 -0.000015860 14 6 0.000012111 0.000029907 0.000072760 15 1 -0.000059339 -0.000172764 -0.000015798 16 1 0.000058966 0.000171940 0.000008219 17 16 0.000012369 0.000000053 0.000200338 18 8 0.000125591 0.000000006 -0.000135598 19 8 -0.000125464 0.000000011 -0.000143069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282443 RMS 0.000091230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121532 RMS 0.000045847 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.32D-05 DEPred=-2.11D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.68D-02 DXNew= 5.0454D-01 2.0040D-01 Trust test= 1.57D+00 RLast= 6.68D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00211 0.01195 0.01442 0.01624 0.02077 Eigenvalues --- 0.02100 0.02104 0.02120 0.02135 0.02483 Eigenvalues --- 0.03177 0.05609 0.05814 0.05989 0.06457 Eigenvalues --- 0.08098 0.08571 0.08610 0.09187 0.09349 Eigenvalues --- 0.10591 0.13487 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23237 0.24046 Eigenvalues --- 0.24651 0.27375 0.27457 0.32135 0.32602 Eigenvalues --- 0.32608 0.32617 0.32990 0.33103 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38721 0.41783 Eigenvalues --- 0.44107 0.45685 0.46113 0.46664 0.97506 Eigenvalues --- 0.97597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.42300320D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.39817 -1.39817 Iteration 1 RMS(Cart)= 0.02381845 RMS(Int)= 0.00030162 Iteration 2 RMS(Cart)= 0.00037331 RMS(Int)= 0.00005802 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68206 -0.00001 -0.00002 -0.00006 -0.00006 2.68199 R2 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R3 2.81688 -0.00002 -0.00001 -0.00015 -0.00014 2.81673 R4 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R5 2.81688 -0.00002 -0.00001 -0.00015 -0.00015 2.81673 R6 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R7 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R8 2.63758 0.00001 -0.00003 0.00006 0.00005 2.63763 R9 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R10 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R11 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R12 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R13 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 R14 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R15 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R16 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R17 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 R18 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R19 2.73366 0.00003 -0.00012 0.00011 -0.00001 2.73365 R20 2.73309 -0.00008 -0.00010 -0.00017 -0.00027 2.73282 A1 2.09671 0.00000 -0.00002 0.00000 -0.00001 2.09670 A2 2.01413 0.00000 0.00015 0.00019 0.00019 2.01432 A3 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A4 2.09671 0.00000 -0.00003 0.00000 -0.00001 2.09670 A5 2.01413 0.00000 0.00015 0.00019 0.00019 2.01432 A6 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A7 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A8 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A9 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A10 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A11 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A12 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A13 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A14 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A15 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A16 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A17 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A18 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A19 1.95005 0.00001 0.00262 -0.00099 0.00170 1.95176 A20 1.94500 -0.00002 -0.00290 0.00074 -0.00209 1.94292 A21 1.83629 0.00001 0.00066 0.00042 0.00084 1.83713 A22 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A23 1.96137 -0.00001 0.00228 -0.00072 0.00162 1.96298 A24 1.95788 0.00000 -0.00260 0.00050 -0.00203 1.95584 A25 1.94500 -0.00002 -0.00290 0.00074 -0.00209 1.94292 A26 1.95005 0.00001 0.00262 -0.00099 0.00170 1.95176 A27 1.83629 0.00001 0.00066 0.00042 0.00084 1.83713 A28 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A29 1.95788 0.00000 -0.00260 0.00050 -0.00203 1.95584 A30 1.96137 -0.00001 0.00228 -0.00072 0.00162 1.96299 A31 1.72063 0.00000 0.00037 0.00045 0.00051 1.72113 A32 1.90849 -0.00003 -0.00149 -0.00059 -0.00200 1.90649 A33 1.90927 0.00003 0.00143 0.00037 0.00187 1.91114 A34 1.90849 -0.00003 -0.00149 -0.00059 -0.00200 1.90649 A35 1.90927 0.00003 0.00142 0.00037 0.00187 1.91114 A36 2.07458 0.00000 -0.00015 0.00006 -0.00014 2.07444 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13821 -0.00002 -0.00702 0.00076 -0.00626 3.13871 D3 3.13821 0.00002 0.00702 -0.00076 0.00626 -3.13871 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00099 0.00002 -0.00412 0.00358 -0.00054 -0.00153 D6 -3.14042 -0.00004 0.00206 -0.00503 -0.00297 3.13979 D7 -3.13887 -0.00001 -0.01181 0.00441 -0.00740 3.13691 D8 0.00487 -0.00006 -0.00564 -0.00419 -0.00983 -0.00496 D9 2.07614 0.00004 0.00930 0.01384 0.02311 2.09925 D10 -2.18284 0.00004 0.00898 0.01372 0.02272 -2.16012 D11 -0.04979 0.00004 0.01367 0.01255 0.02622 -0.02357 D12 -1.06900 0.00007 0.01666 0.01304 0.02968 -1.03932 D13 0.95521 0.00007 0.01634 0.01292 0.02929 0.98450 D14 3.08825 0.00007 0.02104 0.01175 0.03279 3.12104 D15 0.00099 -0.00002 0.00412 -0.00358 0.00054 0.00153 D16 3.14042 0.00004 -0.00206 0.00503 0.00297 -3.13979 D17 3.13887 0.00001 0.01181 -0.00441 0.00740 -3.13691 D18 -0.00487 0.00006 0.00564 0.00419 0.00983 0.00496 D19 2.18284 -0.00004 -0.00898 -0.01372 -0.02272 2.16012 D20 -2.07614 -0.00004 -0.00930 -0.01384 -0.02311 -2.09925 D21 0.04979 -0.00004 -0.01367 -0.01255 -0.02622 0.02357 D22 -0.95521 -0.00007 -0.01635 -0.01292 -0.02929 -0.98450 D23 1.06900 -0.00007 -0.01667 -0.01304 -0.02968 1.03932 D24 -3.08825 -0.00007 -0.02104 -0.01175 -0.03279 -3.12104 D25 -0.00099 0.00002 -0.00413 0.00359 -0.00054 -0.00153 D26 3.14153 0.00002 -0.00416 0.00358 -0.00058 3.14095 D27 -3.14043 -0.00004 0.00203 -0.00499 -0.00297 3.13979 D28 0.00209 -0.00004 0.00200 -0.00500 -0.00300 -0.00091 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14066 0.00000 -0.00003 -0.00001 -0.00003 -3.14070 D31 3.14066 0.00000 0.00003 0.00001 0.00004 3.14070 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00099 -0.00002 0.00413 -0.00359 0.00054 0.00153 D34 3.14043 0.00004 -0.00203 0.00499 0.00297 -3.13979 D35 -3.14153 -0.00002 0.00416 -0.00358 0.00058 -3.14095 D36 -0.00209 0.00004 -0.00200 0.00500 0.00300 0.00091 D37 -0.06899 0.00006 0.01895 0.01739 0.03633 -0.03266 D38 -2.06020 0.00010 0.02091 0.01803 0.03897 -2.02124 D39 1.92333 0.00009 0.02115 0.01812 0.03925 1.96258 D40 -2.19470 0.00005 0.01400 0.01874 0.03276 -2.16195 D41 2.09727 0.00009 0.01596 0.01938 0.03539 2.13266 D42 -0.20238 0.00008 0.01621 0.01947 0.03567 -0.16671 D43 2.04856 0.00005 0.01436 0.01884 0.03318 2.08174 D44 0.05735 0.00009 0.01632 0.01949 0.03581 0.09316 D45 -2.24231 0.00008 0.01656 0.01958 0.03610 -2.20621 D46 0.06899 -0.00006 -0.01895 -0.01739 -0.03633 0.03266 D47 2.06020 -0.00010 -0.02090 -0.01803 -0.03897 2.02124 D48 -1.92333 -0.00009 -0.02115 -0.01812 -0.03925 -1.96258 D49 -2.04856 -0.00005 -0.01436 -0.01884 -0.03318 -2.08174 D50 -0.05735 -0.00009 -0.01631 -0.01949 -0.03581 -0.09316 D51 2.24231 -0.00008 -0.01656 -0.01958 -0.03610 2.20621 D52 2.19470 -0.00005 -0.01400 -0.01874 -0.03276 2.16195 D53 -2.09727 -0.00009 -0.01596 -0.01938 -0.03539 -2.13266 D54 0.20238 -0.00008 -0.01621 -0.01947 -0.03567 0.16671 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.097986 0.001800 NO RMS Displacement 0.023815 0.001200 NO Predicted change in Energy=-3.522436D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745014 -0.709669 -0.083743 2 6 0 0.745091 0.709581 -0.083793 3 6 0 1.946693 1.408869 -0.173447 4 6 0 3.151888 0.697706 -0.265194 5 6 0 3.151812 -0.698069 -0.265145 6 6 0 1.946540 -1.409094 -0.173347 7 1 0 1.952228 2.497283 -0.172198 8 1 0 4.092753 1.242285 -0.336006 9 1 0 4.092617 -1.242756 -0.335917 10 1 0 1.951955 -2.497509 -0.172021 11 6 0 -0.597759 1.349290 0.012461 12 1 0 -0.663121 2.043328 0.875447 13 1 0 -0.802092 1.993567 -0.868447 14 6 0 -0.597907 -1.349224 0.012556 15 1 0 -0.802310 -1.993540 -0.868306 16 1 0 -0.663344 -2.043194 0.875591 17 16 0 -1.751527 0.000100 0.135791 18 8 0 -2.610918 0.000106 -1.027849 19 8 0 -2.355737 0.000180 1.449666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419250 0.000000 3 C 2.437269 1.393158 0.000000 4 C 2.794042 2.413653 1.402378 0.000000 5 C 2.413653 2.794042 2.428972 1.395774 0.000000 6 C 1.393158 2.437270 2.817963 2.428972 1.402378 7 H 3.427788 2.158905 1.088429 2.164789 3.414368 8 H 3.883441 3.399151 2.158645 1.089407 2.157629 9 H 3.399150 3.883441 3.415040 2.157629 1.089407 10 H 2.158906 3.427788 3.906381 3.414369 2.164789 11 C 2.460001 1.490550 2.551931 3.815955 4.281124 12 H 3.237573 2.163812 2.883374 4.203101 4.834244 13 H 3.211974 2.158257 2.894947 4.204418 4.821020 14 C 1.490551 2.460001 3.757215 4.281125 3.815955 15 H 2.158257 3.211974 4.429022 4.821020 4.204418 16 H 2.163812 3.237573 4.453034 4.834244 4.203100 17 S 2.604742 2.604742 3.969520 4.968996 4.968996 18 O 3.557723 3.557723 4.846281 5.854761 5.854760 19 O 3.531272 3.531272 4.809346 5.810441 5.810440 6 7 8 9 10 6 C 0.000000 7 H 3.906381 0.000000 8 H 3.415040 2.486705 0.000000 9 H 2.158644 4.312303 2.485041 0.000000 10 H 1.088429 4.994791 4.312303 2.486704 0.000000 11 C 3.757215 2.802574 4.704656 5.370260 4.618759 12 H 4.453034 2.853714 4.972688 5.906166 5.343689 13 H 4.429023 2.885268 4.980705 5.891990 5.314089 14 C 2.551931 4.618759 5.370261 4.704655 2.802575 15 H 2.894947 5.314088 5.891990 4.980705 2.885269 16 H 2.883374 5.343688 5.906166 4.972687 2.853714 17 S 3.969520 4.477564 5.993432 5.993431 4.477564 18 O 4.846281 5.271653 6.852799 6.852799 5.271654 19 O 4.809345 5.236843 6.805473 6.805473 5.236843 11 12 13 14 15 11 C 0.000000 12 H 1.109372 0.000000 13 H 1.110335 1.750131 0.000000 14 C 2.698514 3.501178 3.462963 0.000000 15 H 3.462962 4.399586 3.987107 1.110334 0.000000 16 H 3.501177 4.086522 4.399586 1.109372 1.750130 17 S 1.779523 2.430329 2.425661 1.779523 2.425660 18 O 2.637299 3.404586 2.696506 2.637299 2.696506 19 O 2.641239 2.714614 3.429440 2.641239 3.429439 16 17 18 19 16 H 0.000000 17 S 2.430329 0.000000 18 O 3.404586 1.446586 0.000000 19 O 2.714615 1.446145 2.490623 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 0.698685 -0.709625 -0.009026 2 6 0 0.698685 0.709625 -0.009026 3 6 0 1.903557 1.408981 -0.000499 4 6 0 3.112261 0.697887 0.006189 5 6 0 3.112261 -0.697887 0.006189 6 6 0 1.903557 -1.408981 -0.000499 7 1 0 1.908910 2.497395 0.001230 8 1 0 4.055737 1.242520 0.012256 9 1 0 4.055736 -1.242521 0.012256 10 1 0 1.908910 -2.497396 0.001230 11 6 0 -0.647580 1.349257 -0.022436 12 1 0 -0.783048 2.043261 0.832382 13 1 0 -0.779528 1.993554 -0.917039 14 6 0 -0.647581 -1.349257 -0.022436 15 1 0 -0.779528 -1.993553 -0.917039 16 1 0 -0.783047 -2.043261 0.832381 17 16 0 -1.807482 0.000000 0.006478 18 8 0 -2.569249 0.000000 -1.223287 19 8 0 -2.516689 0.000000 1.266781 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277499 0.6758372 0.6000041 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 340.9569483826 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:\3rd year\Transition States\Ex 3\Chelotropic\opt product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.002245 0.000000 Ang= -0.26 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) = -0.101622835192 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9971 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 -0.000019201 0.000041435 0.000035225 2 6 -0.000018588 -0.000041633 0.000035179 3 6 0.000022873 0.000011967 0.000030867 4 6 -0.000004212 -0.000006938 0.000080988 5 6 -0.000004090 0.000006854 0.000080987 6 6 0.000022883 -0.000012149 0.000030826 7 1 -0.000002929 -0.000000227 -0.000040249 8 1 0.000004199 0.000000406 -0.000018009 9 1 0.000004318 -0.000000401 -0.000018024 10 1 -0.000002930 0.000000507 -0.000040231 11 6 -0.000025272 -0.000005585 -0.000297484 12 1 0.000102876 -0.000167954 0.000151864 13 1 -0.000091097 0.000214541 0.000083910 14 6 -0.000024823 0.000006232 -0.000297612 15 1 -0.000091168 -0.000214700 0.000083719 16 1 0.000102824 0.000167760 0.000152120 17 16 0.000062897 -0.000000172 0.000000095 18 8 -0.000105425 0.000000016 -0.000084356 19 8 0.000066865 0.000000038 0.000030183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297612 RMS 0.000091721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164986 RMS 0.000064604 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.39D-05 DEPred=-3.52D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 5.0454D-01 5.4428D-01 Trust test= 1.25D+00 RLast= 1.81D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00135 0.01194 0.01490 0.01624 0.02080 Eigenvalues --- 0.02100 0.02104 0.02135 0.02164 0.02481 Eigenvalues --- 0.03175 0.05812 0.05988 0.06304 0.07008 Eigenvalues --- 0.08105 0.08577 0.08617 0.09194 0.09345 Eigenvalues --- 0.10831 0.13495 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23263 0.24058 Eigenvalues --- 0.24653 0.27384 0.27462 0.32143 0.32602 Eigenvalues --- 0.32617 0.32625 0.32993 0.33103 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38724 0.41783 Eigenvalues --- 0.44109 0.45686 0.46113 0.46666 0.97562 Eigenvalues --- 0.97594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.06269350D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47584 -0.79901 0.32317 Iteration 1 RMS(Cart)= 0.01267961 RMS(Int)= 0.00008426 Iteration 2 RMS(Cart)= 0.00010189 RMS(Int)= 0.00002557 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68199 -0.00001 -0.00003 0.00000 -0.00003 2.68197 R2 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R3 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R4 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R5 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R6 2.65011 0.00000 0.00002 -0.00007 -0.00005 2.65006 R7 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R8 2.63763 -0.00001 0.00003 -0.00006 -0.00002 2.63761 R9 2.05868 0.00000 0.00000 0.00000 -0.00001 2.05867 R10 2.65011 0.00000 0.00002 -0.00007 -0.00005 2.65006 R11 2.05868 0.00001 0.00000 0.00000 -0.00001 2.05867 R12 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R13 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R14 2.09823 0.00007 0.00042 -0.00003 0.00038 2.09861 R15 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R16 2.09823 0.00007 0.00041 -0.00003 0.00038 2.09861 R17 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R18 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R19 2.73365 0.00013 0.00002 0.00011 0.00013 2.73378 R20 2.73282 0.00000 -0.00010 0.00001 -0.00009 2.73272 A1 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A2 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A3 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A4 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A5 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A6 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A7 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A8 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A9 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A10 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A11 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A12 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A13 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A14 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A15 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A16 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A17 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A18 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A19 1.95176 -0.00012 0.00020 -0.00180 -0.00156 1.95019 A20 1.94292 0.00014 -0.00032 0.00182 0.00153 1.94445 A21 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A22 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A23 1.96298 -0.00005 0.00024 -0.00117 -0.00090 1.96209 A24 1.95584 0.00007 -0.00037 0.00118 0.00084 1.95668 A25 1.94292 0.00014 -0.00032 0.00182 0.00153 1.94445 A26 1.95176 -0.00012 0.00020 -0.00180 -0.00156 1.95019 A27 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A28 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A29 1.95584 0.00007 -0.00037 0.00118 0.00084 1.95668 A30 1.96299 -0.00005 0.00024 -0.00117 -0.00090 1.96209 A31 1.72113 0.00003 0.00015 0.00025 0.00027 1.72141 A32 1.90649 0.00006 -0.00061 0.00090 0.00032 1.90681 A33 1.91114 -0.00009 0.00056 -0.00105 -0.00045 1.91069 A34 1.90649 0.00006 -0.00061 0.00090 0.00032 1.90681 A35 1.91114 -0.00009 0.00056 -0.00105 -0.00045 1.91069 A36 2.07444 0.00002 -0.00003 0.00009 0.00004 2.07447 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13871 0.00007 -0.00136 0.00200 0.00065 3.13936 D3 -3.13871 -0.00007 0.00136 -0.00200 -0.00065 -3.13936 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00153 0.00001 0.00069 -0.00206 -0.00136 -0.00289 D6 3.13979 0.00000 -0.00189 0.00236 0.00047 3.14026 D7 3.13691 0.00009 -0.00079 0.00014 -0.00065 3.13625 D8 -0.00496 0.00008 -0.00337 0.00455 0.00118 -0.00378 D9 2.09925 0.00012 0.00885 0.00780 0.01664 2.11589 D10 -2.16012 0.00013 0.00874 0.00791 0.01666 -2.14346 D11 -0.02357 -0.00002 0.00932 0.00539 0.01471 -0.00886 D12 -1.03932 0.00005 0.01027 0.00570 0.01596 -1.02336 D13 0.98450 0.00006 0.01016 0.00581 0.01598 1.00048 D14 3.12104 -0.00009 0.01074 0.00329 0.01403 3.13507 D15 0.00153 -0.00001 -0.00069 0.00206 0.00136 0.00289 D16 -3.13979 0.00000 0.00189 -0.00236 -0.00047 -3.14026 D17 -3.13691 -0.00009 0.00079 -0.00014 0.00065 -3.13625 D18 0.00496 -0.00008 0.00337 -0.00455 -0.00118 0.00378 D19 2.16012 -0.00013 -0.00874 -0.00791 -0.01666 2.14346 D20 -2.09925 -0.00012 -0.00885 -0.00780 -0.01664 -2.11589 D21 0.02357 0.00002 -0.00932 -0.00539 -0.01471 0.00886 D22 -0.98450 -0.00006 -0.01016 -0.00581 -0.01598 -1.00048 D23 1.03932 -0.00005 -0.01027 -0.00570 -0.01596 1.02336 D24 -3.12104 0.00009 -0.01074 -0.00329 -0.01403 -3.13507 D25 -0.00153 0.00001 0.00070 -0.00206 -0.00137 -0.00290 D26 3.14095 0.00000 0.00069 -0.00302 -0.00234 3.13861 D27 3.13979 0.00000 -0.00188 0.00234 0.00046 3.14024 D28 -0.00091 -0.00001 -0.00189 0.00138 -0.00051 -0.00143 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14070 -0.00002 -0.00001 -0.00096 -0.00097 3.14152 D31 3.14070 0.00002 0.00001 0.00096 0.00097 -3.14151 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00153 -0.00001 -0.00070 0.00206 0.00137 0.00290 D34 -3.13979 0.00000 0.00188 -0.00234 -0.00046 -3.14025 D35 -3.14095 0.00000 -0.00069 0.00302 0.00234 -3.13861 D36 0.00091 0.00001 0.00189 -0.00138 0.00051 0.00142 D37 -0.03266 -0.00003 0.01291 0.00747 0.02038 -0.01228 D38 -2.02124 -0.00013 0.01371 0.00608 0.01980 -2.00144 D39 1.96258 -0.00014 0.01379 0.00608 0.01985 1.98243 D40 -2.16195 0.00016 0.01235 0.01041 0.02277 -2.13918 D41 2.13266 0.00006 0.01315 0.00901 0.02219 2.15485 D42 -0.16671 0.00005 0.01323 0.00902 0.02224 -0.14447 D43 2.08174 0.00016 0.01247 0.01031 0.02277 2.10451 D44 0.09316 0.00005 0.01327 0.00892 0.02219 0.11535 D45 -2.20621 0.00004 0.01335 0.00892 0.02225 -2.18397 D46 0.03266 0.00003 -0.01291 -0.00747 -0.02038 0.01228 D47 2.02124 0.00013 -0.01371 -0.00608 -0.01980 2.00144 D48 -1.96258 0.00014 -0.01379 -0.00608 -0.01985 -1.98243 D49 -2.08174 -0.00016 -0.01247 -0.01031 -0.02277 -2.10451 D50 -0.09316 -0.00005 -0.01327 -0.00892 -0.02219 -0.11535 D51 2.20621 -0.00004 -0.01335 -0.00892 -0.02225 2.18397 D52 2.16195 -0.00016 -0.01235 -0.01041 -0.02277 2.13918 D53 -2.13266 -0.00006 -0.01315 -0.00901 -0.02219 -2.15485 D54 0.16671 -0.00005 -0.01323 -0.00901 -0.02224 0.14447 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.050071 0.001800 NO RMS Displacement 0.012679 0.001200 NO Predicted change in Energy=-9.607960D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745284 -0.709662 -0.080317 2 6 0 0.745361 0.709575 -0.080368 3 6 0 1.946690 1.408853 -0.173999 4 6 0 3.151418 0.697700 -0.271395 5 6 0 3.151342 -0.698064 -0.271345 6 6 0 1.946536 -1.409078 -0.173900 7 1 0 1.952205 2.497267 -0.173207 8 1 0 4.091869 1.242269 -0.347532 9 1 0 4.091733 -1.242741 -0.347444 10 1 0 1.951933 -2.497493 -0.173030 11 6 0 -0.597032 1.349424 0.021196 12 1 0 -0.662688 2.030098 0.894640 13 1 0 -0.799349 2.007585 -0.850117 14 6 0 -0.597180 -1.349357 0.021291 15 1 0 -0.799568 -2.007557 -0.849976 16 1 0 -0.662909 -2.029963 0.894782 17 16 0 -1.752611 0.000100 0.123942 18 8 0 -2.591927 0.000104 -1.054346 19 8 0 -2.379232 0.000180 1.427223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419236 0.000000 3 C 2.437264 1.393179 0.000000 4 C 2.794040 2.413658 1.402353 0.000000 5 C 2.413657 2.794040 2.428943 1.395764 0.000000 6 C 1.393179 2.437265 2.817932 2.428943 1.402353 7 H 3.427780 2.158920 1.088428 2.164761 3.414337 8 H 3.883436 3.399156 2.158624 1.089404 2.157612 9 H 3.399155 3.883436 3.415003 2.157612 1.089404 10 H 2.158920 3.427781 3.906349 3.414337 2.164762 11 C 2.460071 1.490551 2.551892 3.815919 4.281132 12 H 3.230977 2.162643 2.887349 4.205036 4.832102 13 H 3.218993 2.159508 2.890734 4.202295 4.823222 14 C 1.490552 2.460071 3.757278 4.281133 3.815919 15 H 2.159508 3.218992 4.435171 4.823222 4.202295 16 H 2.162642 3.230976 4.447219 4.832102 4.205035 17 S 2.604796 2.604796 3.969657 4.969149 4.969149 18 O 3.548165 3.548165 4.833076 5.838293 5.838293 19 O 3.541066 3.541066 4.823056 5.827514 5.827514 6 7 8 9 10 6 C 0.000000 7 H 3.906349 0.000000 8 H 3.415003 2.486679 0.000000 9 H 2.158624 4.312261 2.485011 0.000000 10 H 1.088428 4.994759 4.312262 2.486678 0.000000 11 C 3.757278 2.802490 4.704598 5.370264 4.618843 12 H 4.447219 2.862902 4.976894 5.904132 5.336219 13 H 4.435171 2.875595 4.976175 5.894064 5.322004 14 C 2.551893 4.618843 5.370265 4.704598 2.802490 15 H 2.890734 5.322003 5.894064 4.976175 2.875595 16 H 2.887349 5.336219 5.904131 4.976894 2.862901 17 S 3.969658 4.477700 5.993599 5.993598 4.477701 18 O 4.833077 5.259407 6.834888 6.834888 5.259408 19 O 4.823056 5.249587 6.824052 6.824052 5.249587 11 12 13 14 15 11 C 0.000000 12 H 1.109294 0.000000 13 H 1.110538 1.750245 0.000000 14 C 2.698781 3.491096 3.474088 0.000000 15 H 3.474087 4.400578 4.015143 1.110538 0.000000 16 H 3.491095 4.060061 4.400578 1.109293 1.750245 17 S 1.779492 2.429568 2.426417 1.779493 2.426416 18 O 2.637624 3.411947 2.699079 2.637624 2.699078 19 O 2.640758 2.711224 3.422277 2.640758 3.422277 16 17 18 19 16 H 0.000000 17 S 2.429568 0.000000 18 O 3.411947 1.446656 0.000000 19 O 2.711224 1.446096 2.490667 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 0.698725 -0.709618 -0.001241 2 6 0 0.698725 0.709618 -0.001241 3 6 0 1.903653 1.408966 0.001624 4 6 0 3.112353 0.697882 0.000966 5 6 0 3.112353 -0.697882 0.000966 6 6 0 1.903653 -1.408966 0.001624 7 1 0 1.909025 2.497379 0.002889 8 1 0 4.055850 1.242505 0.000379 9 1 0 4.055849 -1.242505 0.000379 10 1 0 1.909025 -2.497380 0.002889 11 6 0 -0.647528 1.349390 -0.007451 12 1 0 -0.782936 2.030031 0.857954 13 1 0 -0.779478 2.007572 -0.892144 14 6 0 -0.647528 -1.349391 -0.007451 15 1 0 -0.779478 -2.007571 -0.892144 16 1 0 -0.782936 -2.030031 0.857954 17 16 0 -1.807545 0.000000 0.002413 18 8 0 -2.549838 0.000000 -1.239286 19 8 0 -2.536491 0.000000 1.251344 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277325 0.6758077 0.5999656 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 340.9542721431 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:\3rd year\Transition States\Ex 3\Chelotropic\opt product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000984 0.000000 Ang= 0.11 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) = -0.101637692512 A.U. after 13 cycles NFock= 12 Conv=0.18D-08 -V/T= 0.9971 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 -0.000017954 0.000039225 0.000089410 2 6 -0.000017463 -0.000039455 0.000089374 3 6 -0.000004856 0.000015717 -0.000114588 4 6 0.000005941 0.000005543 0.000067981 5 6 0.000005996 -0.000005627 0.000067993 6 6 -0.000004837 -0.000015790 -0.000114611 7 1 -0.000002082 0.000000906 -0.000002109 8 1 0.000010521 0.000002432 0.000026951 9 1 0.000010581 -0.000002410 0.000026939 10 1 -0.000002090 -0.000000710 -0.000002096 11 6 -0.000029599 0.000020700 -0.000404934 12 1 0.000050003 -0.000040016 0.000191421 13 1 -0.000019679 0.000051475 0.000169741 14 6 -0.000029225 -0.000020114 -0.000405058 15 1 -0.000019720 -0.000051626 0.000169613 16 1 0.000049954 0.000039846 0.000191615 17 16 0.000036215 -0.000000151 -0.000247750 18 8 -0.000058753 0.000000022 0.000041439 19 8 0.000037046 0.000000034 0.000158670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405058 RMS 0.000104950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126947 RMS 0.000056064 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.49D-05 DEPred=-9.61D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2061D-01 Trust test= 1.55D+00 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00103 0.01194 0.01472 0.01624 0.02100 Eigenvalues --- 0.02103 0.02104 0.02135 0.02140 0.02603 Eigenvalues --- 0.03175 0.05813 0.05872 0.05988 0.06568 Eigenvalues --- 0.08107 0.08578 0.08617 0.09197 0.09344 Eigenvalues --- 0.10650 0.13497 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23247 0.24061 Eigenvalues --- 0.24653 0.27387 0.27464 0.32145 0.32602 Eigenvalues --- 0.32616 0.32617 0.33078 0.33605 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44112 0.45685 0.46113 0.46665 0.97519 Eigenvalues --- 0.97793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.38013587D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77584 -0.68700 -0.69052 0.60169 Iteration 1 RMS(Cart)= 0.00744452 RMS(Int)= 0.00003519 Iteration 2 RMS(Cart)= 0.00003962 RMS(Int)= 0.00001134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68197 -0.00001 -0.00002 -0.00003 -0.00005 2.68192 R2 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R3 2.81673 0.00000 -0.00001 0.00001 -0.00001 2.81673 R4 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R5 2.81673 0.00000 -0.00001 0.00001 -0.00001 2.81673 R6 2.65006 0.00001 0.00000 0.00000 -0.00001 2.65006 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63761 0.00001 0.00000 0.00003 0.00003 2.63764 R9 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R10 2.65006 0.00001 0.00000 -0.00001 -0.00001 2.65006 R11 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R14 2.09861 -0.00010 0.00044 -0.00099 -0.00055 2.09806 R15 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R16 2.09861 -0.00010 0.00044 -0.00099 -0.00055 2.09806 R17 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R18 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R19 2.73378 0.00000 0.00015 -0.00015 0.00000 2.73378 R20 2.73272 0.00013 -0.00005 0.00024 0.00018 2.73291 A1 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A2 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A3 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17198 A4 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A5 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A6 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17198 A7 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A8 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A9 2.09764 0.00000 0.00000 0.00001 0.00001 2.09765 A10 2.10257 0.00000 0.00000 -0.00001 0.00000 2.10257 A11 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A12 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A13 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A14 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A15 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A16 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A17 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A18 2.09764 0.00000 0.00000 0.00001 0.00001 2.09765 A19 1.95019 -0.00008 -0.00219 -0.00022 -0.00243 1.94777 A20 1.94445 0.00010 0.00225 0.00019 0.00243 1.94688 A21 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A22 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A23 1.96209 -0.00004 -0.00153 -0.00026 -0.00180 1.96028 A24 1.95668 0.00005 0.00159 0.00028 0.00185 1.95854 A25 1.94445 0.00010 0.00225 0.00020 0.00243 1.94688 A26 1.95019 -0.00008 -0.00219 -0.00022 -0.00243 1.94777 A27 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A28 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A29 1.95668 0.00005 0.00159 0.00028 0.00186 1.95854 A30 1.96209 -0.00004 -0.00153 -0.00026 -0.00181 1.96028 A31 1.72141 0.00002 0.00009 0.00003 0.00018 1.72159 A32 1.90681 0.00006 0.00071 0.00062 0.00131 1.90812 A33 1.91069 -0.00008 -0.00080 -0.00065 -0.00146 1.90923 A34 1.90681 0.00006 0.00071 0.00061 0.00131 1.90812 A35 1.91069 -0.00008 -0.00080 -0.00065 -0.00146 1.90923 A36 2.07447 0.00001 0.00008 0.00004 0.00013 2.07460 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13936 0.00005 0.00297 -0.00077 0.00220 3.14155 D3 -3.13936 -0.00005 -0.00297 0.00077 -0.00220 -3.14155 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00289 0.00005 0.00067 0.00143 0.00210 -0.00079 D6 3.14026 -0.00001 -0.00079 0.00099 0.00021 3.14047 D7 3.13625 0.00011 0.00392 0.00059 0.00450 3.14076 D8 -0.00378 0.00004 0.00247 0.00015 0.00261 -0.00117 D9 2.11589 0.00009 0.01096 0.00169 0.01266 2.12855 D10 -2.14346 0.00009 0.01108 0.00172 0.01279 -2.13067 D11 -0.00886 -0.00002 0.00786 0.00126 0.00912 0.00025 D12 -1.02336 0.00003 0.00785 0.00250 0.01036 -1.01300 D13 1.00048 0.00004 0.00797 0.00253 0.01049 1.01097 D14 3.13507 -0.00007 0.00474 0.00207 0.00681 -3.14130 D15 0.00289 -0.00005 -0.00067 -0.00143 -0.00210 0.00079 D16 -3.14026 0.00001 0.00079 -0.00099 -0.00021 -3.14047 D17 -3.13625 -0.00011 -0.00392 -0.00059 -0.00450 -3.14076 D18 0.00378 -0.00004 -0.00247 -0.00015 -0.00261 0.00117 D19 2.14346 -0.00009 -0.01108 -0.00172 -0.01279 2.13067 D20 -2.11589 -0.00009 -0.01096 -0.00169 -0.01266 -2.12855 D21 0.00886 0.00002 -0.00786 -0.00126 -0.00912 -0.00025 D22 -1.00048 -0.00004 -0.00796 -0.00253 -0.01049 -1.01097 D23 1.02336 -0.00003 -0.00785 -0.00250 -0.01036 1.01300 D24 -3.13507 0.00007 -0.00474 -0.00207 -0.00681 3.14130 D25 -0.00290 0.00005 0.00067 0.00144 0.00210 -0.00080 D26 3.13861 0.00006 -0.00008 0.00216 0.00208 3.14070 D27 3.14024 -0.00001 -0.00078 0.00100 0.00022 3.14046 D28 -0.00143 -0.00001 -0.00152 0.00172 0.00020 -0.00123 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14152 0.00000 -0.00075 0.00072 -0.00002 3.14149 D31 -3.14151 0.00000 0.00075 -0.00072 0.00002 -3.14149 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00290 -0.00005 -0.00067 -0.00144 -0.00210 0.00080 D34 -3.14025 0.00001 0.00078 -0.00100 -0.00022 -3.14046 D35 -3.13861 -0.00006 0.00008 -0.00216 -0.00208 -3.14070 D36 0.00142 0.00001 0.00152 -0.00172 -0.00020 0.00123 D37 -0.01228 -0.00002 0.01089 0.00175 0.01263 0.00035 D38 -2.00144 -0.00012 0.00983 0.00086 0.01068 -1.99076 D39 1.98243 -0.00013 0.00979 0.00083 0.01062 1.99305 D40 -2.13918 0.00012 0.01455 0.00218 0.01673 -2.12245 D41 2.15485 0.00002 0.01349 0.00129 0.01477 2.16962 D42 -0.14447 0.00002 0.01345 0.00127 0.01472 -0.12975 D43 2.10451 0.00011 0.01444 0.00212 0.01657 2.12108 D44 0.11535 0.00001 0.01338 0.00123 0.01461 0.12996 D45 -2.18397 0.00001 0.01334 0.00121 0.01456 -2.16941 D46 0.01228 0.00002 -0.01089 -0.00175 -0.01263 -0.00035 D47 2.00144 0.00012 -0.00983 -0.00085 -0.01068 1.99076 D48 -1.98243 0.00013 -0.00979 -0.00083 -0.01062 -1.99305 D49 -2.10451 -0.00011 -0.01444 -0.00212 -0.01657 -2.12108 D50 -0.11535 -0.00001 -0.01338 -0.00123 -0.01461 -0.12996 D51 2.18397 -0.00001 -0.01334 -0.00121 -0.01456 2.16941 D52 2.13918 -0.00012 -0.01455 -0.00218 -0.01673 2.12245 D53 -2.15485 -0.00002 -0.01349 -0.00129 -0.01477 -2.16962 D54 0.14447 -0.00002 -0.01345 -0.00127 -0.01472 0.12975 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.026001 0.001800 NO RMS Displacement 0.007445 0.001200 NO Predicted change in Energy=-4.451179D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745131 -0.709648 -0.081537 2 6 0 0.745208 0.709561 -0.081588 3 6 0 1.946413 1.408853 -0.177067 4 6 0 3.151198 0.697709 -0.273759 5 6 0 3.151122 -0.698072 -0.273710 6 6 0 1.946259 -1.409078 -0.176967 7 1 0 1.951890 2.497266 -0.176475 8 1 0 4.091711 1.242270 -0.349370 9 1 0 4.091576 -1.242742 -0.349282 10 1 0 1.951617 -2.497492 -0.176299 11 6 0 -0.596734 1.349534 0.024983 12 1 0 -0.660740 2.019792 0.907014 13 1 0 -0.799293 2.018209 -0.837856 14 6 0 -0.596882 -1.349467 0.025078 15 1 0 -0.799514 -2.018180 -0.837714 16 1 0 -0.660961 -2.019656 0.907156 17 16 0 -1.753138 0.000100 0.116440 18 8 0 -2.583601 0.000103 -1.068105 19 8 0 -2.389385 0.000180 1.415155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419209 0.000000 3 C 2.437263 1.393204 0.000000 4 C 2.794058 2.413681 1.402349 0.000000 5 C 2.413681 2.794058 2.428950 1.395781 0.000000 6 C 1.393204 2.437263 2.817931 2.428950 1.402349 7 H 3.427766 2.158929 1.088427 2.164766 3.414352 8 H 3.883467 3.399201 2.158644 1.089417 2.157629 9 H 3.399201 3.883467 3.415016 2.157629 1.089417 10 H 2.158929 3.427766 3.906349 3.414352 2.164766 11 C 2.460118 1.490548 2.551851 3.815903 4.281160 12 H 3.225453 2.161187 2.888897 4.203927 4.828166 13 H 3.224665 2.161015 2.889093 4.203369 4.827238 14 C 1.490548 2.460118 3.757332 4.281160 3.815903 15 H 2.161015 3.224665 4.440847 4.827237 4.203368 16 H 2.161187 3.225453 4.441690 4.828166 4.203927 17 S 2.604666 2.604666 3.969561 4.969047 4.969047 18 O 3.543659 3.543659 4.826961 5.831428 5.831428 19 O 3.545297 3.545297 4.828941 5.834127 5.834127 6 7 8 9 10 6 C 0.000000 7 H 3.906349 0.000000 8 H 3.415016 2.486714 0.000000 9 H 2.158644 4.312282 2.485012 0.000000 10 H 1.088427 4.994758 4.312282 2.486714 0.000000 11 C 3.757332 2.802385 4.704590 5.370309 4.618898 12 H 4.441690 2.868409 4.976830 5.899738 5.329524 13 H 4.440848 2.869831 4.976206 5.898568 5.328857 14 C 2.551851 4.618898 5.370309 4.704590 2.802385 15 H 2.889093 5.328857 5.898568 4.976206 2.869831 16 H 2.888897 5.329524 5.899738 4.976830 2.868408 17 S 3.969561 4.477597 5.993516 5.993516 4.477597 18 O 4.826961 5.253713 6.827837 6.827837 5.253713 19 O 4.828941 5.255035 6.830882 6.830882 5.255035 11 12 13 14 15 11 C 0.000000 12 H 1.109649 0.000000 13 H 1.110246 1.750363 0.000000 14 C 2.699001 3.483360 3.482365 0.000000 15 H 3.482365 4.400971 4.036389 1.110246 0.000000 16 H 3.483359 4.039447 4.400972 1.109648 1.750363 17 S 1.779496 2.428476 2.427605 1.779497 2.427604 18 O 2.638834 3.417254 2.703612 2.638834 2.703612 19 O 2.639494 2.706520 3.417146 2.639494 3.417146 16 17 18 19 16 H 0.000000 17 S 2.428476 0.000000 18 O 3.417254 1.446656 0.000000 19 O 2.706520 1.446192 2.490843 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 0.698652 -0.709604 0.000590 2 6 0 0.698652 0.709604 0.000590 3 6 0 1.903606 1.408966 0.000552 4 6 0 3.112305 0.697890 -0.000456 5 6 0 3.112305 -0.697890 -0.000456 6 6 0 1.903606 -1.408966 0.000552 7 1 0 1.908956 2.497379 0.001609 8 1 0 4.055821 1.242506 -0.001336 9 1 0 4.055821 -1.242506 -0.001336 10 1 0 1.908956 -2.497379 0.001609 11 6 0 -0.647552 1.349501 0.000582 12 1 0 -0.781241 2.019724 0.874796 13 1 0 -0.781188 2.018195 -0.875566 14 6 0 -0.647552 -1.349501 0.000582 15 1 0 -0.781188 -2.018194 -0.875567 16 1 0 -0.781241 -2.019724 0.874795 17 16 0 -1.807490 0.000000 0.000138 18 8 0 -2.541544 0.000000 -1.246448 19 8 0 -2.544579 0.000000 1.244393 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275503 0.6758378 0.5999867 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 340.9540690023 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:\3rd year\Transition States\Ex 3\Chelotropic\opt product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000396 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644666519 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9971 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 0.000000973 0.000014270 0.000029097 2 6 0.000001068 -0.000014333 0.000029082 3 6 0.000005934 0.000002917 0.000014686 4 6 -0.000002191 0.000003619 -0.000005344 5 6 -0.000002194 -0.000003629 -0.000005360 6 6 0.000005957 -0.000002888 0.000014675 7 1 -0.000003574 0.000000559 -0.000030426 8 1 0.000002382 -0.000000398 0.000013059 9 1 0.000002381 0.000000406 0.000013059 10 1 -0.000003580 -0.000000566 -0.000030424 11 6 -0.000016016 0.000012755 -0.000216996 12 1 -0.000013112 0.000027319 0.000091944 13 1 0.000029233 -0.000037798 0.000097127 14 6 -0.000015955 -0.000012618 -0.000217021 15 1 0.000029233 0.000037759 0.000097135 16 1 -0.000013122 -0.000027359 0.000091957 17 16 -0.000016956 -0.000000036 -0.000291159 18 8 0.000057581 0.000000008 0.000131219 19 8 -0.000048041 0.000000013 0.000173691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291159 RMS 0.000070115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177114 RMS 0.000030799 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.97D-06 DEPred=-4.45D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.13D-02 DXNew= 8.4853D-01 2.1383D-01 Trust test= 1.57D+00 RLast= 7.13D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00117 0.01194 0.01443 0.01624 0.01985 Eigenvalues --- 0.02100 0.02104 0.02115 0.02135 0.02586 Eigenvalues --- 0.03175 0.04011 0.05812 0.05988 0.06403 Eigenvalues --- 0.08107 0.08576 0.08616 0.09199 0.09342 Eigenvalues --- 0.10501 0.13499 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23227 0.24062 Eigenvalues --- 0.24653 0.27388 0.27464 0.32145 0.32577 Eigenvalues --- 0.32602 0.32617 0.33078 0.33634 0.34878 Eigenvalues --- 0.34878 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44112 0.45685 0.46113 0.46659 0.97479 Eigenvalues --- 0.98190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.10569997D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48318 -0.71762 0.09026 0.42620 -0.28202 Iteration 1 RMS(Cart)= 0.00077269 RMS(Int)= 0.00000430 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68192 -0.00001 -0.00001 -0.00003 -0.00004 2.68188 R2 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R3 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R4 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R5 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R6 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R7 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R8 2.63764 0.00000 0.00001 0.00001 0.00001 2.63765 R9 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R10 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R11 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R12 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R13 2.09693 0.00009 0.00046 0.00002 0.00048 2.09741 R14 2.09806 -0.00010 -0.00050 -0.00004 -0.00054 2.09752 R15 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R16 2.09806 -0.00010 -0.00050 -0.00004 -0.00054 2.09752 R17 2.09693 0.00009 0.00046 0.00002 0.00048 2.09741 R18 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R19 2.73378 -0.00014 -0.00005 -0.00016 -0.00022 2.73356 R20 2.73291 0.00018 0.00013 0.00016 0.00029 2.73319 A1 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A2 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A3 2.17198 0.00000 -0.00002 0.00001 -0.00001 2.17197 A4 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A5 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A6 2.17198 0.00000 -0.00002 0.00001 -0.00002 2.17197 A7 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A8 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A9 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A12 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A15 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A16 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A17 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A18 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A19 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A20 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94738 A21 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A22 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A23 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A24 1.95854 0.00002 0.00047 0.00028 0.00074 1.95928 A25 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94738 A26 1.94777 -0.00001 -0.00052 0.00001 -0.00051 1.94725 A27 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A28 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A29 1.95854 0.00002 0.00047 0.00028 0.00074 1.95928 A30 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A31 1.72159 0.00000 0.00003 -0.00006 -0.00001 1.72158 A32 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A33 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A34 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A35 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A36 2.07460 0.00000 0.00004 0.00001 0.00005 2.07465 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14155 0.00001 0.00040 -0.00030 0.00009 -3.14154 D3 -3.14155 -0.00001 -0.00040 0.00030 -0.00009 3.14154 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00079 0.00001 0.00058 0.00019 0.00077 -0.00002 D6 3.14047 0.00001 0.00083 0.00027 0.00110 3.14157 D7 3.14076 0.00002 0.00101 -0.00014 0.00088 -3.14155 D8 -0.00117 0.00002 0.00127 -0.00006 0.00121 0.00004 D9 2.12855 0.00002 0.00076 0.00020 0.00096 2.12951 D10 -2.13067 0.00003 0.00081 0.00020 0.00100 -2.12966 D11 0.00025 -0.00001 -0.00007 -0.00016 -0.00023 0.00002 D12 -1.01300 0.00002 0.00034 0.00052 0.00086 -1.01214 D13 1.01097 0.00002 0.00040 0.00051 0.00091 1.01187 D14 -3.14130 -0.00001 -0.00048 0.00015 -0.00033 3.14156 D15 0.00079 -0.00001 -0.00058 -0.00019 -0.00077 0.00002 D16 -3.14047 -0.00001 -0.00083 -0.00027 -0.00110 -3.14157 D17 -3.14076 -0.00002 -0.00101 0.00014 -0.00088 3.14155 D18 0.00117 -0.00002 -0.00127 0.00006 -0.00121 -0.00004 D19 2.13067 -0.00003 -0.00081 -0.00020 -0.00100 2.12966 D20 -2.12855 -0.00002 -0.00076 -0.00020 -0.00096 -2.12951 D21 -0.00025 0.00001 0.00007 0.00016 0.00023 -0.00002 D22 -1.01097 -0.00002 -0.00040 -0.00051 -0.00091 -1.01187 D23 1.01300 -0.00002 -0.00034 -0.00052 -0.00086 1.01214 D24 3.14130 0.00001 0.00048 -0.00015 0.00033 -3.14156 D25 -0.00080 0.00001 0.00058 0.00019 0.00078 -0.00002 D26 3.14070 0.00001 0.00080 0.00000 0.00080 3.14149 D27 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D28 -0.00123 0.00001 0.00105 0.00008 0.00113 -0.00010 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14149 0.00000 0.00022 -0.00020 0.00002 3.14151 D31 -3.14149 0.00000 -0.00022 0.00020 -0.00002 -3.14151 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00080 -0.00001 -0.00058 -0.00019 -0.00078 0.00002 D34 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D35 -3.14070 -0.00001 -0.00080 0.00000 -0.00080 -3.14149 D36 0.00123 -0.00001 -0.00105 -0.00008 -0.00113 0.00010 D37 0.00035 -0.00001 -0.00009 -0.00023 -0.00032 0.00003 D38 -1.99076 -0.00003 -0.00088 -0.00006 -0.00095 -1.99171 D39 1.99305 -0.00003 -0.00091 -0.00008 -0.00099 1.99206 D40 -2.12245 0.00002 0.00085 -0.00009 0.00075 -2.12169 D41 2.16962 0.00000 0.00005 0.00008 0.00013 2.16975 D42 -0.12975 -0.00001 0.00002 0.00005 0.00008 -0.12967 D43 2.12108 0.00002 0.00078 -0.00006 0.00072 2.12180 D44 0.12996 0.00000 -0.00002 0.00011 0.00010 0.13006 D45 -2.16941 -0.00001 -0.00004 0.00009 0.00005 -2.16936 D46 -0.00035 0.00001 0.00009 0.00023 0.00032 -0.00003 D47 1.99076 0.00003 0.00089 0.00006 0.00095 1.99171 D48 -1.99305 0.00003 0.00091 0.00008 0.00099 -1.99206 D49 -2.12108 -0.00002 -0.00078 0.00006 -0.00072 -2.12180 D50 -0.12996 0.00000 0.00002 -0.00011 -0.00010 -0.13006 D51 2.16941 0.00001 0.00004 -0.00009 -0.00005 2.16936 D52 2.12245 -0.00002 -0.00085 0.00009 -0.00075 2.12169 D53 -2.16962 0.00000 -0.00005 -0.00008 -0.00013 -2.16975 D54 0.12975 0.00001 -0.00002 -0.00005 -0.00008 0.12967 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002855 0.001800 NO RMS Displacement 0.000773 0.001200 YES Predicted change in Energy=-3.198865D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745082 -0.709637 -0.082140 2 6 0 0.745160 0.709550 -0.082191 3 6 0 1.946377 1.408854 -0.177547 4 6 0 3.151245 0.697711 -0.273174 5 6 0 3.151169 -0.698075 -0.273125 6 6 0 1.946223 -1.409079 -0.177447 7 1 0 1.951755 2.497269 -0.177986 8 1 0 4.091835 1.242264 -0.347934 9 1 0 4.091699 -1.242736 -0.347846 10 1 0 1.951482 -2.497494 -0.177810 11 6 0 -0.596784 1.349538 0.024368 12 1 0 -0.660598 2.019031 0.907314 13 1 0 -0.799377 2.018926 -0.837539 14 6 0 -0.596931 -1.349471 0.024463 15 1 0 -0.799598 -2.018898 -0.837397 16 1 0 -0.660819 -2.018895 0.907457 17 16 0 -1.753175 0.000100 0.116209 18 8 0 -2.584837 0.000103 -1.067352 19 8 0 -2.388031 0.000180 1.415773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437256 1.393213 0.000000 4 C 2.794055 2.413682 1.402347 0.000000 5 C 2.413682 2.794055 2.428952 1.395786 0.000000 6 C 1.393213 2.437256 2.817934 2.428952 1.402347 7 H 3.427753 2.158932 1.088428 2.164773 3.414362 8 H 3.883468 3.399212 2.158651 1.089420 2.157630 9 H 3.399212 3.883468 3.415017 2.157630 1.089420 10 H 2.158932 3.427753 3.906352 3.414362 2.164773 11 C 2.460112 1.490554 2.551853 3.815905 4.281165 12 H 3.224994 2.161022 2.888868 4.203521 4.827595 13 H 3.225065 2.161160 2.889108 4.203753 4.827782 14 C 1.490554 2.460112 3.757337 4.281165 3.815905 15 H 2.161160 3.225065 4.441313 4.827782 4.203752 16 H 2.161022 3.224994 4.441190 4.827595 4.203521 17 S 2.604680 2.604680 3.969580 4.969066 4.969066 18 O 3.544395 3.544395 4.827860 5.832668 5.832668 19 O 3.544571 3.544571 4.828055 5.832895 5.832896 6 7 8 9 10 6 C 0.000000 7 H 3.906352 0.000000 8 H 3.415017 2.486737 0.000000 9 H 2.158651 4.312290 2.485001 0.000000 10 H 1.088428 4.994763 4.312290 2.486737 0.000000 11 C 3.757337 2.802371 4.704600 5.370317 4.618895 12 H 4.441190 2.868968 4.976408 5.899058 5.329114 13 H 4.441313 2.869242 4.976633 5.899226 5.329214 14 C 2.551853 4.618895 5.370317 4.704600 2.802371 15 H 2.889108 5.329214 5.899226 4.976633 2.869242 16 H 2.888868 5.329114 5.899058 4.976408 2.868968 17 S 3.969580 4.477601 5.993541 5.993541 4.477601 18 O 4.827860 5.254282 6.829237 6.829237 5.254282 19 O 4.828055 5.254451 6.829502 6.829502 5.254451 11 12 13 14 15 11 C 0.000000 12 H 1.109904 0.000000 13 H 1.109959 1.750364 0.000000 14 C 2.699010 3.482856 3.482834 0.000000 15 H 3.482834 4.400932 4.037824 1.109959 0.000000 16 H 3.482856 4.037925 4.400933 1.109904 1.750364 17 S 1.779511 2.428097 2.427967 1.779511 2.427967 18 O 2.639163 3.417319 2.704871 2.639163 2.704871 19 O 2.639193 2.705237 3.417100 2.639193 3.417100 16 17 18 19 16 H 0.000000 17 S 2.428097 0.000000 18 O 3.417319 1.446540 0.000000 19 O 2.705237 1.446344 2.490912 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 0.698654 -0.709594 0.000000 2 6 0 0.698654 0.709594 0.000000 3 6 0 1.903610 1.408967 0.000013 4 6 0 3.112308 0.697893 0.000001 5 6 0 3.112308 -0.697893 0.000001 6 6 0 1.903610 -1.408967 0.000013 7 1 0 1.908943 2.497382 0.000034 8 1 0 4.055832 1.242500 -0.000082 9 1 0 4.055833 -1.242500 -0.000082 10 1 0 1.908943 -2.497381 0.000034 11 6 0 -0.647551 1.349505 0.000061 12 1 0 -0.781068 2.018963 0.875210 13 1 0 -0.781347 2.018912 -0.875153 14 6 0 -0.647550 -1.349505 0.000061 15 1 0 -0.781347 -2.018912 -0.875153 16 1 0 -0.781068 -2.018963 0.875210 17 16 0 -1.807505 0.000000 0.000071 18 8 0 -2.542909 0.000000 -1.245585 19 8 0 -2.543201 0.000000 1.245327 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275187 0.6758339 0.5999858 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 340.9535970182 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:\3rd year\Transition States\Ex 3\Chelotropic\opt product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= 0.01 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) = -0.101645179234 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9971 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 -0.000001251 -0.000000243 -0.000001912 2 6 -0.000001274 0.000000255 -0.000001906 3 6 0.000004681 0.000000257 0.000000164 4 6 -0.000003375 0.000004553 -0.000005035 5 6 -0.000003384 -0.000004554 -0.000005007 6 6 0.000004692 -0.000000241 0.000000164 7 1 -0.000000342 -0.000000324 -0.000000809 8 1 -0.000000229 -0.000000483 0.000003357 9 1 -0.000000230 0.000000480 0.000003351 10 1 -0.000000341 0.000000312 -0.000000811 11 6 -0.000000665 -0.000001456 -0.000010040 12 1 -0.000008112 0.000006196 0.000009697 13 1 0.000008873 -0.000005520 0.000007006 14 6 -0.000000693 0.000001450 -0.000010043 15 1 0.000008872 0.000005516 0.000007018 16 1 -0.000008115 -0.000006194 0.000009684 17 16 -0.000007335 -0.000000001 -0.000146213 18 8 0.000039695 -0.000000002 0.000070865 19 8 -0.000031468 0.000000000 0.000070472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146213 RMS 0.000024815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080804 RMS 0.000011057 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.13D-07 DEPred=-3.20D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.87D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00106 0.01194 0.01438 0.01624 0.01739 Eigenvalues --- 0.02100 0.02104 0.02132 0.02135 0.02616 Eigenvalues --- 0.03176 0.03837 0.05812 0.05988 0.06327 Eigenvalues --- 0.08107 0.08576 0.08615 0.09199 0.09344 Eigenvalues --- 0.10532 0.13498 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22540 0.23229 0.24062 Eigenvalues --- 0.24653 0.27388 0.27463 0.30560 0.32145 Eigenvalues --- 0.32602 0.32617 0.32630 0.33081 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38726 0.41783 Eigenvalues --- 0.44111 0.45689 0.46113 0.46656 0.92313 Eigenvalues --- 0.97544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.61582243D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18749 -0.20162 -0.00440 0.03176 -0.01324 Iteration 1 RMS(Cart)= 0.00008279 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00000 -0.00001 0.00001 0.00000 2.68188 R2 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R3 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R4 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R5 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R6 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63765 0.00000 0.00000 0.00000 0.00001 2.63766 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R14 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R15 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36279 R16 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R17 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R18 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36279 R19 2.73356 -0.00008 -0.00004 -0.00007 -0.00011 2.73345 R20 2.73319 0.00008 0.00005 0.00006 0.00011 2.73330 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A3 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A8 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A9 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A12 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A15 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A16 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A17 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A18 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A19 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A20 1.94738 0.00000 0.00000 -0.00004 -0.00004 1.94735 A21 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A22 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A23 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A24 1.95928 0.00000 0.00007 0.00002 0.00009 1.95938 A25 1.94738 0.00000 0.00000 -0.00004 -0.00004 1.94735 A26 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A27 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A28 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A29 1.95928 0.00000 0.00007 0.00002 0.00009 1.95938 A30 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A31 1.72158 0.00000 0.00000 0.00001 0.00000 1.72158 A32 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A33 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A34 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A35 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A36 2.07465 0.00000 0.00001 -0.00003 -0.00002 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14154 0.00000 -0.00011 0.00008 -0.00003 -3.14157 D3 3.14154 0.00000 0.00011 -0.00008 0.00003 3.14157 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D6 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D7 -3.14155 0.00000 0.00001 0.00000 0.00002 -3.14154 D8 0.00004 0.00000 0.00004 0.00000 0.00004 0.00008 D9 2.12951 0.00000 0.00000 0.00006 0.00006 2.12957 D10 -2.12966 0.00000 0.00000 0.00006 0.00006 -2.12960 D11 0.00002 0.00000 -0.00010 0.00006 -0.00004 -0.00001 D12 -1.01214 0.00000 0.00011 -0.00003 0.00009 -1.01205 D13 1.01187 0.00000 0.00011 -0.00002 0.00009 1.01197 D14 3.14156 0.00000 0.00002 -0.00002 -0.00001 3.14155 D15 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D16 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D17 3.14155 0.00000 -0.00001 0.00000 -0.00002 3.14154 D18 -0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00008 D19 2.12966 0.00000 0.00000 -0.00006 -0.00006 2.12960 D20 -2.12951 0.00000 0.00000 -0.00006 -0.00006 -2.12957 D21 -0.00002 0.00000 0.00010 -0.00006 0.00004 0.00001 D22 -1.01187 0.00000 -0.00011 0.00002 -0.00009 -1.01197 D23 1.01214 0.00000 -0.00011 0.00003 -0.00009 1.01205 D24 -3.14156 0.00000 -0.00002 0.00002 0.00001 -3.14155 D25 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D26 3.14149 0.00000 0.00016 0.00000 0.00016 -3.14153 D27 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D28 -0.00010 0.00000 0.00018 0.00000 0.00018 0.00008 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14151 0.00000 0.00002 0.00009 0.00011 -3.14156 D31 -3.14151 0.00000 -0.00002 -0.00009 -0.00011 3.14156 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D34 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D35 -3.14149 0.00000 -0.00016 0.00000 -0.00016 3.14153 D36 0.00010 0.00000 -0.00018 0.00000 -0.00018 -0.00008 D37 0.00003 0.00000 -0.00013 0.00008 -0.00005 -0.00002 D38 -1.99171 0.00000 -0.00018 0.00001 -0.00017 -1.99187 D39 1.99206 0.00000 -0.00018 0.00004 -0.00015 1.99191 D40 -2.12169 0.00000 -0.00008 0.00004 -0.00004 -2.12174 D41 2.16975 0.00000 -0.00013 -0.00003 -0.00016 2.16959 D42 -0.12967 0.00000 -0.00013 -0.00001 -0.00014 -0.12981 D43 2.12180 0.00000 -0.00008 0.00004 -0.00005 2.12175 D44 0.13006 0.00000 -0.00013 -0.00004 -0.00016 0.12990 D45 -2.16936 0.00000 -0.00013 -0.00001 -0.00014 -2.16951 D46 -0.00003 0.00000 0.00013 -0.00008 0.00005 0.00002 D47 1.99171 0.00000 0.00018 -0.00001 0.00017 1.99187 D48 -1.99206 0.00000 0.00018 -0.00004 0.00015 -1.99191 D49 -2.12180 0.00000 0.00008 -0.00004 0.00005 -2.12175 D50 -0.13006 0.00000 0.00013 0.00004 0.00016 -0.12990 D51 2.16936 0.00000 0.00013 0.00001 0.00014 2.16951 D52 2.12169 0.00000 0.00008 -0.00004 0.00004 2.12174 D53 -2.16975 0.00000 0.00013 0.00003 0.00016 -2.16959 D54 0.12967 0.00000 0.00013 0.00001 0.00014 0.12981 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000317 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.414385D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,14) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,11) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1099 -DE/DX = 0.0 ! ! R14 R(11,13) 1.11 -DE/DX = 0.0 ! ! R15 R(11,17) 1.7795 -DE/DX = 0.0 ! ! R16 R(14,15) 1.11 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1099 -DE/DX = 0.0 ! ! R18 R(14,17) 1.7795 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4465 -DE/DX = -0.0001 ! ! R20 R(17,19) 1.4463 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.1315 -DE/DX = 0.0 ! ! A2 A(2,1,14) 115.4238 -DE/DX = 0.0 ! ! A3 A(6,1,14) 124.4447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1315 -DE/DX = 0.0 ! ! A5 A(1,2,11) 115.4238 -DE/DX = 0.0 ! ! A6 A(3,2,11) 124.4447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4004 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.4122 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.1874 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.5381 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.9938 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4682 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9938 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5381 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4004 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.4122 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1874 -DE/DX = 0.0 ! ! A19 A(2,11,12) 111.5692 -DE/DX = 0.0 ! ! A20 A(2,11,13) 111.5769 -DE/DX = 0.0 ! ! A21 A(2,11,17) 105.2566 -DE/DX = 0.0 ! ! A22 A(12,11,13) 104.0913 -DE/DX = 0.0 ! ! A23 A(12,11,17) 112.2716 -DE/DX = 0.0 ! ! A24 A(13,11,17) 112.2587 -DE/DX = 0.0 ! ! A25 A(1,14,15) 111.5769 -DE/DX = 0.0 ! ! A26 A(1,14,16) 111.5692 -DE/DX = 0.0 ! ! A27 A(1,14,17) 105.2566 -DE/DX = 0.0 ! ! A28 A(15,14,16) 104.0913 -DE/DX = 0.0 ! ! A29 A(15,14,17) 112.2587 -DE/DX = 0.0 ! ! A30 A(16,14,17) 112.2716 -DE/DX = 0.0 ! ! A31 A(11,17,14) 98.6392 -DE/DX = 0.0 ! ! A32 A(11,17,18) 109.3527 -DE/DX = 0.0 ! ! A33 A(11,17,19) 109.364 -DE/DX = 0.0 ! ! A34 A(14,17,18) 109.3527 -DE/DX = 0.0 ! ! A35 A(14,17,19) 109.364 -DE/DX = 0.0 ! ! A36 A(18,17,19) 118.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -179.9968 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 179.9968 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0012 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -180.0013 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -179.9977 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) 0.0022 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) 122.0121 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -122.0206 -DE/DX = 0.0 ! ! D11 D(2,1,14,17) 0.0014 -DE/DX = 0.0 ! ! D12 D(6,1,14,15) -57.9912 -DE/DX = 0.0 ! ! D13 D(6,1,14,16) 57.976 -DE/DX = 0.0 ! ! D14 D(6,1,14,17) 179.9981 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0012 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) 180.0013 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) 179.9977 -DE/DX = 0.0 ! ! D18 D(11,2,3,7) -0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) 122.0206 -DE/DX = 0.0 ! ! D20 D(1,2,11,13) -122.0121 -DE/DX = 0.0 ! ! D21 D(1,2,11,17) -0.0014 -DE/DX = 0.0 ! ! D22 D(3,2,11,12) -57.976 -DE/DX = 0.0 ! ! D23 D(3,2,11,13) 57.9912 -DE/DX = 0.0 ! ! D24 D(3,2,11,17) -179.9981 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) -180.0056 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) -180.0013 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.0058 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -180.0045 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 180.0045 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 180.0013 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 180.0056 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0057 -DE/DX = 0.0 ! ! D37 D(2,11,17,14) 0.002 -DE/DX = 0.0 ! ! D38 D(2,11,17,18) -114.1164 -DE/DX = 0.0 ! ! D39 D(2,11,17,19) 114.1365 -DE/DX = 0.0 ! ! D40 D(12,11,17,14) -121.5641 -DE/DX = 0.0 ! ! D41 D(12,11,17,18) 124.3176 -DE/DX = 0.0 ! ! D42 D(12,11,17,19) -7.4296 -DE/DX = 0.0 ! ! D43 D(13,11,17,14) 121.5701 -DE/DX = 0.0 ! ! D44 D(13,11,17,18) 7.4517 -DE/DX = 0.0 ! ! D45 D(13,11,17,19) -124.2954 -DE/DX = 0.0 ! ! D46 D(1,14,17,11) -0.002 -DE/DX = 0.0 ! ! D47 D(1,14,17,18) 114.1164 -DE/DX = 0.0 ! ! D48 D(1,14,17,19) -114.1365 -DE/DX = 0.0 ! ! D49 D(15,14,17,11) -121.5701 -DE/DX = 0.0 ! ! D50 D(15,14,17,18) -7.4517 -DE/DX = 0.0 ! ! D51 D(15,14,17,19) 124.2954 -DE/DX = 0.0 ! ! D52 D(16,14,17,11) 121.5641 -DE/DX = 0.0 ! ! D53 D(16,14,17,18) -124.3176 -DE/DX = 0.0 ! ! D54 D(16,14,17,19) 7.4296 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745082 -0.709637 -0.082140 2 6 0 0.745160 0.709550 -0.082191 3 6 0 1.946377 1.408854 -0.177547 4 6 0 3.151245 0.697711 -0.273174 5 6 0 3.151169 -0.698075 -0.273125 6 6 0 1.946223 -1.409079 -0.177447 7 1 0 1.951755 2.497269 -0.177986 8 1 0 4.091835 1.242264 -0.347934 9 1 0 4.091699 -1.242736 -0.347846 10 1 0 1.951482 -2.497494 -0.177810 11 6 0 -0.596784 1.349538 0.024368 12 1 0 -0.660598 2.019031 0.907314 13 1 0 -0.799377 2.018926 -0.837539 14 6 0 -0.596931 -1.349471 0.024463 15 1 0 -0.799598 -2.018898 -0.837397 16 1 0 -0.660819 -2.018895 0.907457 17 16 0 -1.753175 0.000100 0.116209 18 8 0 -2.584837 0.000103 -1.067352 19 8 0 -2.388031 0.000180 1.415773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437256 1.393213 0.000000 4 C 2.794055 2.413682 1.402347 0.000000 5 C 2.413682 2.794055 2.428952 1.395786 0.000000 6 C 1.393213 2.437256 2.817934 2.428952 1.402347 7 H 3.427753 2.158932 1.088428 2.164773 3.414362 8 H 3.883468 3.399212 2.158651 1.089420 2.157630 9 H 3.399212 3.883468 3.415017 2.157630 1.089420 10 H 2.158932 3.427753 3.906352 3.414362 2.164773 11 C 2.460112 1.490554 2.551853 3.815905 4.281165 12 H 3.224994 2.161022 2.888868 4.203521 4.827595 13 H 3.225065 2.161160 2.889108 4.203753 4.827782 14 C 1.490554 2.460112 3.757337 4.281165 3.815905 15 H 2.161160 3.225065 4.441313 4.827782 4.203752 16 H 2.161022 3.224994 4.441190 4.827595 4.203521 17 S 2.604680 2.604680 3.969580 4.969066 4.969066 18 O 3.544395 3.544395 4.827860 5.832668 5.832668 19 O 3.544571 3.544571 4.828055 5.832895 5.832896 6 7 8 9 10 6 C 0.000000 7 H 3.906352 0.000000 8 H 3.415017 2.486737 0.000000 9 H 2.158651 4.312290 2.485001 0.000000 10 H 1.088428 4.994763 4.312290 2.486737 0.000000 11 C 3.757337 2.802371 4.704600 5.370317 4.618895 12 H 4.441190 2.868968 4.976408 5.899058 5.329114 13 H 4.441313 2.869242 4.976633 5.899226 5.329214 14 C 2.551853 4.618895 5.370317 4.704600 2.802371 15 H 2.889108 5.329214 5.899226 4.976633 2.869242 16 H 2.888868 5.329114 5.899058 4.976408 2.868968 17 S 3.969580 4.477601 5.993541 5.993541 4.477601 18 O 4.827860 5.254282 6.829237 6.829237 5.254282 19 O 4.828055 5.254451 6.829502 6.829502 5.254451 11 12 13 14 15 11 C 0.000000 12 H 1.109904 0.000000 13 H 1.109959 1.750364 0.000000 14 C 2.699010 3.482856 3.482834 0.000000 15 H 3.482834 4.400932 4.037824 1.109959 0.000000 16 H 3.482856 4.037925 4.400933 1.109904 1.750364 17 S 1.779511 2.428097 2.427967 1.779511 2.427967 18 O 2.639163 3.417319 2.704871 2.639163 2.704871 19 O 2.639193 2.705237 3.417100 2.639193 3.417100 16 17 18 19 16 H 0.000000 17 S 2.428097 0.000000 18 O 3.417319 1.446540 0.000000 19 O 2.705237 1.446344 2.490912 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 0.698654 -0.709594 0.000000 2 6 0 0.698654 0.709594 0.000000 3 6 0 1.903610 1.408967 0.000013 4 6 0 3.112308 0.697893 0.000001 5 6 0 3.112308 -0.697893 0.000001 6 6 0 1.903610 -1.408967 0.000013 7 1 0 1.908943 2.497382 0.000034 8 1 0 4.055832 1.242500 -0.000082 9 1 0 4.055833 -1.242500 -0.000082 10 1 0 1.908943 -2.497381 0.000034 11 6 0 -0.647551 1.349505 0.000061 12 1 0 -0.781068 2.018963 0.875210 13 1 0 -0.781347 2.018912 -0.875153 14 6 0 -0.647550 -1.349505 0.000061 15 1 0 -0.781347 -2.018912 -0.875153 16 1 0 -0.781068 -2.018963 0.875210 17 16 0 -1.807505 0.000000 0.000071 18 8 0 -2.542909 0.000000 -1.245585 19 8 0 -2.543201 0.000000 1.245327 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275187 0.6758339 0.5999858 ********************************************************************** 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 1 1 C 1S 0.19731 0.37296 -0.00066 -0.23068 -0.28944 2 1PX -0.06148 0.09871 0.00070 0.17684 -0.02740 3 1PY 0.04082 0.06813 -0.00014 -0.04605 0.20382 4 1PZ 0.00001 0.00000 0.01281 -0.00005 -0.00001 5 2 C 1S 0.19731 0.37296 -0.00066 -0.23068 0.28944 6 1PX -0.06148 0.09871 0.00070 0.17684 0.02740 7 1PY -0.04082 -0.06813 0.00014 0.04605 0.20382 8 1PZ 0.00001 0.00000 0.01281 -0.00005 0.00001 9 3 C 1S 0.06679 0.33436 0.00061 0.13764 0.38405 10 1PX -0.03216 -0.01606 0.00048 0.14982 -0.05676 11 1PY -0.02940 -0.13000 -0.00022 -0.04886 -0.00718 12 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 13 4 C 1S 0.03570 0.31604 0.00130 0.35826 0.15496 14 1PX -0.02234 -0.11103 -0.00015 -0.02775 -0.07835 15 1PY -0.00805 -0.06032 -0.00026 -0.07518 0.11341 16 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 17 5 C 1S 0.03570 0.31604 0.00130 0.35826 -0.15496 18 1PX -0.02234 -0.11103 -0.00015 -0.02775 0.07835 19 1PY 0.00805 0.06032 0.00026 0.07518 0.11341 20 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 21 6 C 1S 0.06679 0.33436 0.00061 0.13764 -0.38405 22 1PX -0.03216 -0.01606 0.00048 0.14982 0.05676 23 1PY 0.02940 0.13000 0.00022 0.04886 -0.00718 24 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 25 7 H 1S 0.01993 0.09570 0.00017 0.03826 0.17243 26 8 H 1S 0.00704 0.08881 0.00047 0.13348 0.06549 27 9 H 1S 0.00704 0.08881 0.00047 0.13348 -0.06549 28 10 H 1S 0.01993 0.09570 0.00017 0.03826 -0.17243 29 11 C 1S 0.24859 0.08742 -0.00107 -0.28034 0.30510 30 1PX -0.03784 0.09860 -0.00015 -0.07437 0.07720 31 1PY -0.10562 -0.02277 0.00028 0.06471 0.02097 32 1PZ 0.00002 -0.00002 0.05006 -0.00018 0.00000 33 12 H 1S 0.08550 0.02940 0.02068 -0.09927 0.13856 34 13 H 1S 0.08549 0.02940 -0.02145 -0.09911 0.13854 35 14 C 1S 0.24859 0.08742 -0.00107 -0.28034 -0.30510 36 1PX -0.03784 0.09860 -0.00015 -0.07437 -0.07720 37 1PY 0.10562 0.02277 -0.00028 -0.06471 0.02097 38 1PZ 0.00002 -0.00002 0.05006 -0.00018 0.00000 39 15 H 1S 0.08549 0.02940 -0.02145 -0.09911 -0.13854 40 16 H 1S 0.08550 0.02940 0.02068 -0.09927 -0.13856 41 17 S 1S 0.62022 -0.17516 -0.00023 0.05211 0.00000 42 1PX -0.05321 0.13033 -0.00088 -0.25446 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.12056 44 1PZ 0.00023 -0.00021 0.45512 -0.00155 0.00000 45 1D 0 0.04020 -0.02980 0.00013 0.04991 0.00000 46 1D+1 -0.00008 0.00006 -0.09997 0.00032 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.01767 -0.00610 0.00005 0.01160 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.01982 50 18 O 1S 0.32630 -0.17509 -0.58656 0.25195 0.00000 51 1PX 0.12027 -0.03547 -0.13609 0.01123 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.02788 53 1PZ 0.20512 -0.09343 -0.15655 0.10016 0.00000 54 19 O 1S 0.32688 -0.17564 0.58782 0.24796 0.00000 55 1PX 0.12048 -0.03563 0.13606 0.01033 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.02789 57 1PZ -0.20528 0.09359 -0.15686 -0.09912 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 1 1 C 1S -0.05263 -0.22495 0.20015 0.24559 -0.06336 2 1PX 0.17187 -0.19152 -0.07531 0.09794 0.11082 3 1PY 0.03516 -0.05678 0.31934 -0.15748 0.09852 4 1PZ -0.00001 0.00001 -0.00001 0.00000 -0.00001 5 2 C 1S 0.05263 -0.22495 0.20015 -0.24559 -0.06336 6 1PX -0.17187 -0.19152 -0.07531 -0.09794 0.11082 7 1PY 0.03516 0.05678 -0.31934 -0.15748 -0.09852 8 1PZ 0.00001 0.00001 -0.00001 0.00000 -0.00001 9 3 C 1S -0.29562 -0.16074 -0.30736 -0.07734 0.08780 10 1PX -0.13202 0.17529 -0.02059 0.32334 0.06184 11 1PY 0.00996 0.02236 -0.18922 0.00583 -0.02923 12 1PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 13 4 C 1S -0.24115 0.32270 0.09273 0.28161 -0.06362 14 1PX 0.06918 0.14486 0.11907 0.05310 -0.14104 15 1PY -0.16977 -0.12247 -0.19274 0.18931 0.07427 16 1PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 17 5 C 1S 0.24115 0.32270 0.09273 -0.28161 -0.06362 18 1PX -0.06918 0.14486 0.11907 -0.05310 -0.14104 19 1PY -0.16977 0.12247 0.19274 0.18931 -0.07427 20 1PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 21 6 C 1S 0.29562 -0.16074 -0.30736 0.07734 0.08780 22 1PX 0.13202 0.17529 -0.02059 -0.32334 0.06184 23 1PY 0.00996 -0.02236 0.18922 0.00583 0.02923 24 1PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 25 7 H 1S -0.12763 -0.05764 -0.25066 -0.02971 0.02039 26 8 H 1S -0.12169 0.18156 0.04466 0.21187 -0.08173 27 9 H 1S 0.12169 0.18156 0.04466 -0.21187 -0.08173 28 10 H 1S 0.12763 -0.05764 -0.25066 0.02971 0.02039 29 11 C 1S 0.38425 0.24470 -0.16189 0.17555 -0.14976 30 1PX -0.02044 -0.09926 0.06434 -0.20999 -0.18813 31 1PY 0.02815 -0.01702 -0.16500 0.04846 -0.22168 32 1PZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 33 12 H 1S 0.17969 0.10675 -0.13436 0.11077 -0.13515 34 13 H 1S 0.17968 0.10674 -0.13433 0.11079 -0.13510 35 14 C 1S -0.38425 0.24470 -0.16189 -0.17555 -0.14976 36 1PX 0.02044 -0.09926 0.06434 0.20999 -0.18813 37 1PY 0.02815 0.01702 0.16500 0.04846 0.22168 38 1PZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 39 15 H 1S -0.17968 0.10674 -0.13433 -0.11079 -0.13510 40 16 H 1S -0.17969 0.10675 -0.13436 -0.11077 -0.13515 41 17 S 1S 0.00000 0.12757 -0.02473 0.00000 0.39206 42 1PX 0.00000 0.20992 -0.00847 0.00000 0.12891 43 1PY 0.20758 0.00000 0.00000 0.21007 0.00000 44 1PZ 0.00000 0.00009 -0.00001 0.00000 0.00002 45 1D 0 0.00000 -0.04122 0.00724 0.00000 -0.01806 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00001 47 1D-1 0.00000 0.00000 0.00000 0.00001 0.00000 48 1D+2 0.00000 -0.02025 0.01689 0.00000 -0.00974 49 1D-2 0.03248 0.00000 0.00000 0.02235 0.00000 50 18 O 1S 0.00000 -0.22342 0.05096 0.00000 -0.38922 51 1PX 0.00000 0.03442 -0.00709 0.00000 0.13474 52 1PY 0.05629 0.00000 0.00000 0.08293 0.00000 53 1PZ 0.00000 -0.03050 -0.00386 0.00000 0.16289 54 19 O 1S 0.00000 -0.22323 0.05095 0.00000 -0.38922 55 1PX 0.00000 0.03447 -0.00710 0.00000 0.13486 56 1PY 0.05631 0.00000 0.00000 0.08297 0.00000 57 1PZ 0.00000 0.03047 0.00386 0.00000 -0.16292 11 12 13 14 15 O O O O O Eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 1 1 C 1S 0.06703 -0.18957 0.00001 -0.09026 0.10920 2 1PX -0.20887 0.16464 0.00004 -0.14147 0.15260 3 1PY 0.02675 0.08512 -0.00005 0.17984 -0.01107 4 1PZ 0.00000 -0.00001 0.27423 0.00007 -0.00014 5 2 C 1S 0.06703 0.18957 0.00001 -0.09026 -0.10920 6 1PX -0.20887 -0.16464 0.00004 -0.14147 -0.15260 7 1PY -0.02675 0.08512 0.00005 -0.17984 -0.01107 8 1PZ 0.00000 0.00001 0.27423 0.00007 0.00014 9 3 C 1S 0.07110 -0.18958 -0.00001 0.02935 -0.02305 10 1PX 0.06022 0.00754 -0.00008 0.33086 0.04597 11 1PY 0.29968 -0.21579 0.00001 -0.06104 0.37273 12 1PZ 0.00000 0.00000 0.14016 0.00004 0.00008 13 4 C 1S 0.02046 0.19510 0.00000 -0.00061 -0.05042 14 1PX 0.23822 0.16058 0.00007 -0.31850 0.12781 15 1PY 0.24113 0.10136 -0.00005 0.15399 0.00228 16 1PZ -0.00002 -0.00001 0.08117 0.00004 0.00002 17 5 C 1S 0.02046 -0.19510 0.00000 -0.00061 0.05042 18 1PX 0.23822 -0.16058 0.00007 -0.31850 -0.12781 19 1PY -0.24113 0.10136 0.00005 -0.15399 0.00228 20 1PZ -0.00002 0.00001 0.08117 0.00004 -0.00002 21 6 C 1S 0.07110 0.18958 -0.00001 0.02935 0.02305 22 1PX 0.06022 -0.00754 -0.00008 0.33086 -0.04597 23 1PY -0.29968 -0.21579 -0.00001 0.06104 0.37273 24 1PZ 0.00000 0.00000 0.14016 0.00004 -0.00008 25 7 H 1S 0.22663 -0.24504 0.00000 -0.02681 0.25638 26 8 H 1S 0.22355 0.22920 0.00002 -0.13612 0.05306 27 9 H 1S 0.22355 -0.22920 0.00002 -0.13612 -0.05306 28 10 H 1S 0.22663 0.24504 0.00000 -0.02681 -0.25638 29 11 C 1S -0.09139 0.03116 -0.00004 0.05939 0.02787 30 1PX 0.15539 0.31265 0.00006 -0.07525 0.16513 31 1PY -0.23936 -0.08008 0.00000 -0.12271 0.22398 32 1PZ -0.00002 0.00004 0.45639 0.00011 0.00058 33 12 H 1S -0.14227 -0.04331 0.22777 -0.01226 0.09002 34 13 H 1S -0.14226 -0.04339 -0.22782 -0.01234 0.08937 35 14 C 1S -0.09139 -0.03116 -0.00004 0.05939 -0.02787 36 1PX 0.15539 -0.31265 0.00006 -0.07525 -0.16513 37 1PY 0.23936 -0.08008 0.00000 0.12271 0.22398 38 1PZ -0.00002 -0.00004 0.45639 0.00011 -0.00058 39 15 H 1S -0.14226 0.04339 -0.22782 -0.01234 -0.08937 40 16 H 1S -0.14227 0.04331 0.22777 -0.01226 -0.09002 41 17 S 1S -0.00400 0.00000 0.00004 -0.09694 0.00000 42 1PX 0.05859 0.00000 -0.00002 0.22274 0.00000 43 1PY 0.00000 -0.22148 0.00000 0.00000 -0.34348 44 1PZ 0.00000 0.00000 0.16705 0.00007 0.00000 45 1D 0 0.00334 0.00000 0.00002 -0.01831 0.00000 46 1D+1 0.00000 0.00000 0.02438 0.00002 0.00000 47 1D-1 0.00000 -0.00001 0.00000 0.00000 0.00002 48 1D+2 0.02079 0.00000 0.00000 -0.01945 0.00000 49 1D-2 0.00000 0.00580 0.00000 0.00000 -0.00293 50 18 O 1S 0.04988 0.00000 0.18784 0.21680 0.00000 51 1PX 0.00500 0.00000 -0.17023 -0.00458 0.00000 52 1PY 0.00000 -0.16429 0.00000 0.00000 -0.28695 53 1PZ -0.03615 0.00000 -0.08915 -0.28208 0.00000 54 19 O 1S 0.04988 0.00000 -0.18790 0.21678 0.00000 55 1PX 0.00499 0.00000 0.17036 -0.00458 0.00000 56 1PY 0.00000 -0.16441 0.00000 0.00000 -0.28705 57 1PZ 0.03616 0.00000 -0.08919 0.28220 0.00000 16 17 18 19 20 O O O O O Eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 1 1 C 1S -0.00007 0.06410 0.05013 -0.00463 0.00001 2 1PX -0.00023 0.02988 -0.20993 -0.29196 0.00127 3 1PY -0.00001 0.31987 -0.02290 -0.10465 0.00043 4 1PZ -0.12908 0.00003 0.00004 0.00085 0.19564 5 2 C 1S 0.00007 0.06410 -0.05013 -0.00463 0.00001 6 1PX 0.00023 0.02988 0.20993 -0.29196 0.00127 7 1PY -0.00001 -0.31987 -0.02290 0.10465 -0.00043 8 1PZ 0.12908 0.00003 -0.00004 0.00085 0.19564 9 3 C 1S 0.00004 -0.03625 0.03194 -0.01222 0.00006 10 1PX -0.00003 0.17986 0.01608 0.17068 -0.00077 11 1PY -0.00045 -0.05042 -0.28756 0.01822 -0.00006 12 1PZ 0.07018 0.00001 -0.00002 0.00070 0.15907 13 4 C 1S 0.00004 -0.02235 0.01819 0.04700 -0.00020 14 1PX -0.00020 0.05560 -0.16792 -0.23341 0.00101 15 1PY -0.00001 0.36921 -0.01431 -0.09813 0.00037 16 1PZ 0.02318 0.00000 0.00000 0.00062 0.13629 17 5 C 1S -0.00004 -0.02235 -0.01819 0.04700 -0.00020 18 1PX 0.00020 0.05560 0.16792 -0.23341 0.00101 19 1PY -0.00001 -0.36921 -0.01431 0.09813 -0.00037 20 1PZ -0.02318 0.00000 0.00000 0.00062 0.13629 21 6 C 1S -0.00004 -0.03625 -0.03194 -0.01222 0.00006 22 1PX 0.00003 0.17986 -0.01608 0.17068 -0.00077 23 1PY -0.00045 0.05042 -0.28756 -0.01822 0.00006 24 1PZ -0.07018 0.00001 0.00002 0.00070 0.15907 25 7 H 1S -0.00030 -0.05151 -0.18785 0.00673 -0.00001 26 8 H 1S -0.00011 0.15842 -0.10310 -0.16168 0.00068 27 9 H 1S 0.00011 0.15842 0.10310 -0.16168 0.00068 28 10 H 1S 0.00030 -0.05151 0.18785 0.00673 -0.00001 29 11 C 1S -0.00004 0.01614 -0.00615 0.00749 -0.00003 30 1PX -0.00018 -0.07259 -0.07531 0.32531 -0.00142 31 1PY -0.00010 0.25191 0.39951 -0.02057 0.00003 32 1PZ 0.54825 0.00006 -0.00013 0.00048 0.11770 33 12 H 1S 0.28837 0.11611 0.16301 -0.03490 0.06248 34 13 H 1S -0.28847 0.11604 0.16314 -0.03545 -0.06222 35 14 C 1S 0.00004 0.01614 0.00615 0.00749 -0.00003 36 1PX 0.00018 -0.07259 0.07531 0.32531 -0.00142 37 1PY -0.00010 -0.25191 0.39951 0.02057 -0.00003 38 1PZ -0.54825 0.00006 0.00013 0.00048 0.11770 39 15 H 1S 0.28847 0.11604 -0.16314 -0.03545 -0.06222 40 16 H 1S -0.28837 0.11611 -0.16301 -0.03490 0.06248 41 17 S 1S 0.00000 -0.04908 0.00000 -0.03812 0.00024 42 1PX 0.00000 -0.23322 0.00000 -0.26959 0.00115 43 1PY 0.00031 0.00000 -0.24891 0.00000 0.00000 44 1PZ 0.00000 -0.00005 0.00000 -0.00125 -0.27787 45 1D 0 0.00000 -0.01455 0.00000 -0.01377 0.00004 46 1D+1 0.00000 -0.00001 0.00000 0.00037 0.09794 47 1D-1 0.05496 0.00000 -0.00005 0.00000 0.00000 48 1D+2 0.00000 0.01248 0.00000 0.06502 -0.00028 49 1D-2 -0.00002 0.00000 -0.01818 0.00000 0.00000 50 18 O 1S 0.00000 -0.09322 0.00000 -0.11296 -0.28082 51 1PX 0.00000 -0.11910 0.00000 -0.16548 0.35054 52 1PY -0.09678 0.00000 -0.21108 0.00000 0.00000 53 1PZ 0.00000 0.20344 0.00000 0.30678 0.38763 54 19 O 1S 0.00000 -0.09321 0.00000 -0.11059 0.28173 55 1PX 0.00000 -0.11919 0.00000 -0.16856 -0.34946 56 1PY 0.09735 0.00000 -0.21139 0.00000 0.00000 57 1PZ 0.00000 -0.20360 0.00000 -0.30383 0.39004 21 22 23 24 25 O O O O O Eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 1 1 C 1S 0.00001 -0.02307 0.00234 0.03059 0.00002 2 1PX 0.00001 -0.24319 -0.01029 -0.07816 0.00021 3 1PY 0.00007 0.04761 0.34004 0.10445 0.00002 4 1PZ 0.22555 0.00002 -0.00005 -0.00006 0.03682 5 2 C 1S 0.00001 0.02307 0.00234 0.03059 -0.00002 6 1PX 0.00001 0.24319 -0.01029 -0.07816 -0.00021 7 1PY -0.00007 0.04761 -0.34004 -0.10445 0.00002 8 1PZ 0.22555 -0.00002 -0.00005 -0.00006 -0.03682 9 3 C 1S 0.00000 -0.05071 0.00880 -0.02634 -0.00004 10 1PX -0.00001 -0.32611 0.00289 0.07410 0.00024 11 1PY 0.00005 0.04549 0.32649 0.07723 0.00001 12 1PZ 0.35372 -0.00002 -0.00006 0.00007 -0.03925 13 4 C 1S 0.00000 0.02942 -0.00520 0.01046 0.00001 14 1PX 0.00004 0.37819 0.00190 -0.03706 -0.00019 15 1PY -0.00003 0.00906 -0.33549 -0.04766 0.00001 16 1PZ 0.42137 -0.00003 -0.00007 0.00017 -0.01649 17 5 C 1S 0.00000 -0.02942 -0.00520 0.01046 -0.00001 18 1PX 0.00004 -0.37819 0.00190 -0.03706 0.00019 19 1PY 0.00003 0.00906 0.33549 0.04766 0.00001 20 1PZ 0.42137 0.00003 -0.00007 0.00017 0.01649 21 6 C 1S 0.00000 0.05071 0.00880 -0.02634 0.00004 22 1PX -0.00001 0.32611 0.00289 0.07410 -0.00024 23 1PY -0.00005 0.04549 -0.32649 -0.07723 0.00001 24 1PZ 0.35372 0.00002 -0.00006 0.00007 0.03925 25 7 H 1S 0.00005 0.00747 0.27904 0.05413 -0.00001 26 8 H 1S -0.00001 0.28644 -0.14175 -0.04235 -0.00014 27 9 H 1S -0.00001 -0.28644 -0.14175 -0.04235 0.00014 28 10 H 1S 0.00005 -0.00747 0.27904 0.05413 0.00001 29 11 C 1S 0.00000 -0.10320 -0.01160 -0.08328 -0.00013 30 1PX -0.00006 -0.13223 -0.18531 0.17076 0.00052 31 1PY 0.00003 0.19965 0.07462 0.21655 0.00043 32 1PZ -0.25490 -0.00001 0.00007 -0.00018 -0.07450 33 12 H 1S -0.14551 0.04567 0.04634 0.04294 -0.03915 34 13 H 1S 0.14555 0.04569 0.04628 0.04311 0.03930 35 14 C 1S 0.00000 0.10320 -0.01160 -0.08328 0.00013 36 1PX -0.00006 0.13223 -0.18531 0.17076 -0.00052 37 1PY -0.00003 0.19965 -0.07462 -0.21655 0.00043 38 1PZ -0.25490 0.00001 0.00007 -0.00018 0.07450 39 15 H 1S 0.14555 -0.04569 0.04628 0.04311 -0.03930 40 16 H 1S -0.14551 -0.04567 0.04634 0.04294 0.03915 41 17 S 1S -0.00004 0.00000 -0.01834 -0.07449 0.00000 42 1PX 0.00001 0.00000 -0.03595 -0.04606 0.00000 43 1PY 0.00000 0.05177 0.00000 0.00000 -0.00021 44 1PZ 0.04427 0.00000 0.00001 0.00009 0.00000 45 1D 0 -0.00002 0.00000 -0.05198 0.23162 0.00000 46 1D+1 -0.06652 0.00000 -0.00001 0.00033 0.00000 47 1D-1 0.00000 0.00005 0.00000 0.00000 0.16218 48 1D+2 0.00000 0.00000 -0.00417 -0.02429 0.00000 49 1D-2 0.00000 -0.05298 0.00000 0.00000 -0.00027 50 18 O 1S 0.05532 0.00000 0.00566 -0.04893 0.00000 51 1PX -0.04766 0.00000 -0.14178 0.58263 0.00000 52 1PY 0.00000 0.16133 0.00000 0.00000 -0.68877 53 1PZ -0.17497 0.00000 0.01925 -0.02429 0.00000 54 19 O 1S -0.05530 0.00000 0.00563 -0.04881 0.00000 55 1PX 0.04773 0.00000 -0.14191 0.58481 0.00000 56 1PY 0.00000 0.16168 0.00000 0.00000 0.68971 57 1PZ -0.17488 0.00000 -0.01949 0.02687 0.00000 26 27 28 29 30 O O O O V Eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 -0.00755 1 1 C 1S 0.00005 0.00528 0.00000 0.00000 0.00001 2 1PX -0.00012 0.10768 -0.00001 -0.00001 0.00000 3 1PY 0.00018 0.02018 0.00000 0.00001 -0.00001 4 1PZ 0.03080 -0.00004 -0.27694 0.49197 -0.50176 5 2 C 1S 0.00005 -0.00528 0.00000 0.00000 -0.00001 6 1PX -0.00012 -0.10768 0.00001 -0.00001 0.00000 7 1PY -0.00018 0.02018 0.00000 -0.00001 -0.00001 8 1PZ 0.03080 0.00004 0.27694 0.49197 0.50176 9 3 C 1S -0.00005 -0.02940 0.00000 0.00000 0.00001 10 1PX 0.00013 0.11661 -0.00001 0.00000 0.00000 11 1PY 0.00012 0.00980 -0.00001 0.00001 0.00000 12 1PZ -0.02608 0.00006 0.57348 0.04891 -0.02443 13 4 C 1S 0.00002 0.00678 0.00001 -0.00001 -0.00001 14 1PX -0.00006 -0.08316 0.00002 -0.00002 -0.00002 15 1PY -0.00007 0.00895 0.00000 -0.00002 -0.00001 16 1PZ -0.06986 0.00003 0.27749 -0.46120 -0.48832 17 5 C 1S 0.00002 -0.00678 -0.00001 -0.00001 0.00001 18 1PX -0.00006 0.08316 -0.00002 -0.00002 0.00002 19 1PY 0.00007 0.00895 0.00000 0.00002 -0.00001 20 1PZ -0.06986 -0.00003 -0.27749 -0.46120 0.48832 21 6 C 1S -0.00005 0.02940 0.00000 0.00000 -0.00001 22 1PX 0.00013 -0.11661 0.00001 0.00000 0.00000 23 1PY -0.00012 0.00980 -0.00001 -0.00001 0.00000 24 1PZ -0.02608 -0.00006 -0.57348 0.04891 0.02443 25 7 H 1S 0.00008 -0.00713 0.00000 0.00001 0.00000 26 8 H 1S -0.00006 -0.05828 0.00001 0.00000 0.00001 27 9 H 1S -0.00006 0.05828 -0.00001 0.00000 -0.00001 28 10 H 1S 0.00008 0.00713 0.00000 0.00001 0.00000 29 11 C 1S -0.00019 -0.11635 0.00000 0.00000 0.00000 30 1PX 0.00036 0.33159 -0.00001 -0.00001 0.00001 31 1PY 0.00044 0.27518 0.00001 0.00000 0.00000 32 1PZ 0.07124 0.00003 -0.09254 -0.14209 -0.02646 33 12 H 1S 0.04141 0.03853 -0.06125 -0.10100 -0.06504 34 13 H 1S -0.04125 0.03844 0.06126 0.10101 0.06505 35 14 C 1S -0.00019 0.11635 0.00000 0.00000 0.00000 36 1PX 0.00036 -0.33159 0.00001 -0.00001 -0.00001 37 1PY -0.00044 0.27518 0.00001 0.00000 0.00000 38 1PZ 0.07124 -0.00003 0.09254 -0.14209 0.02646 39 15 H 1S -0.04125 -0.03844 -0.06126 0.10101 -0.06505 40 16 H 1S 0.04141 -0.03853 0.06125 -0.10100 0.06504 41 17 S 1S -0.00018 0.00000 0.00000 -0.00002 0.00000 42 1PX 0.00002 0.00000 0.00000 -0.00002 0.00000 43 1PY 0.00000 -0.06151 -0.00001 0.00000 -0.00001 44 1PZ -0.07190 0.00000 0.00000 -0.00180 0.00000 45 1D 0 0.00049 0.00000 0.00000 0.00000 0.00000 46 1D+1 -0.14998 0.00000 0.00000 -0.00529 0.00000 47 1D-1 0.00000 -0.00020 0.00248 0.00000 -0.00265 48 1D+2 -0.00003 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 -0.17797 0.00000 0.00000 0.00000 50 18 O 1S 0.00373 0.00000 0.00000 -0.00114 0.00000 51 1PX 0.50204 0.00000 0.00000 -0.04634 0.00000 52 1PY 0.00000 0.49387 -0.03684 0.00000 -0.00378 53 1PZ -0.46985 0.00000 0.00000 0.01042 0.00000 54 19 O 1S -0.00387 0.00000 0.00000 0.00113 0.00000 55 1PX -0.49896 0.00000 0.00000 0.04632 0.00000 56 1PY 0.00000 0.49207 0.03681 0.00000 0.00378 57 1PZ -0.46961 0.00000 0.00000 0.01042 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- -0.00747 0.02409 0.07691 0.09667 0.10709 1 1 C 1S 0.00000 0.01474 0.00000 -0.17597 -0.06898 2 1PX 0.00000 0.02853 -0.00001 0.36902 0.09764 3 1PY 0.00000 0.01582 0.00000 0.13684 0.27197 4 1PZ -0.30028 0.00002 -0.38112 0.00000 -0.00002 5 2 C 1S 0.00000 0.01474 0.00000 -0.17597 0.06898 6 1PX 0.00000 0.02853 0.00001 0.36902 -0.09764 7 1PY 0.00000 -0.01582 0.00000 -0.13684 0.27197 8 1PZ -0.30028 0.00002 0.38112 0.00000 0.00002 9 3 C 1S 0.00000 -0.03429 0.00000 -0.01136 -0.07897 10 1PX 0.00000 0.04299 0.00000 0.14160 0.05515 11 1PY -0.00001 0.02110 0.00001 -0.00798 0.09421 12 1PZ 0.57126 -0.00002 -0.40339 0.00000 -0.00001 13 4 C 1S -0.00001 0.00307 0.00001 -0.06918 0.02268 14 1PX -0.00001 -0.00173 0.00002 0.10654 -0.04371 15 1PY 0.00000 0.00040 0.00001 -0.05061 0.08316 16 1PZ -0.28221 0.00001 0.42840 0.00000 0.00000 17 5 C 1S -0.00001 0.00307 -0.00001 -0.06918 -0.02268 18 1PX -0.00001 -0.00173 -0.00002 0.10654 0.04371 19 1PY 0.00000 -0.00040 0.00001 0.05061 0.08316 20 1PZ -0.28220 0.00001 -0.42840 0.00000 0.00000 21 6 C 1S 0.00000 -0.03429 0.00000 -0.01136 0.07897 22 1PX 0.00000 0.04299 0.00000 0.14160 -0.05515 23 1PY 0.00001 -0.02110 0.00001 0.00798 0.09421 24 1PZ 0.57126 -0.00002 0.40339 0.00000 0.00001 25 7 H 1S 0.00000 0.00379 0.00000 0.03638 -0.06344 26 8 H 1S 0.00001 -0.00823 -0.00001 -0.02857 -0.04416 27 9 H 1S 0.00001 -0.00823 0.00001 -0.02857 0.04416 28 10 H 1S 0.00000 0.00379 0.00000 0.03638 0.06344 29 11 C 1S -0.00001 -0.16525 0.00000 0.10617 -0.15731 30 1PX 0.00001 0.26501 0.00000 0.35819 -0.00922 31 1PY 0.00001 0.25932 0.00000 -0.12098 0.27049 32 1PZ 0.01254 -0.00004 0.01154 -0.00006 -0.00001 33 12 H 1S 0.04288 0.00469 -0.06465 0.06377 -0.11169 34 13 H 1S -0.04289 0.00469 0.06466 0.06370 -0.11171 35 14 C 1S -0.00001 -0.16525 0.00000 0.10617 0.15731 36 1PX 0.00001 0.26501 0.00000 0.35819 0.00922 37 1PY -0.00001 -0.25932 0.00000 0.12098 0.27049 38 1PZ 0.01254 -0.00004 -0.01154 -0.00006 0.00001 39 15 H 1S -0.04289 0.00469 -0.06466 0.06370 0.11171 40 16 H 1S 0.04288 0.00469 0.06465 0.06377 0.11169 41 17 S 1S 0.00003 0.61765 0.00000 -0.05182 0.00000 42 1PX 0.00001 0.04915 0.00000 0.37499 0.00000 43 1PY 0.00000 0.00000 -0.00002 0.00000 0.65057 44 1PZ -0.00396 0.00011 0.00000 -0.00006 0.00000 45 1D 0 -0.00001 -0.11836 0.00000 0.08577 0.00000 46 1D+1 -0.00265 0.00011 0.00000 -0.00008 0.00000 47 1D-1 0.00000 0.00000 0.00044 0.00000 -0.00002 48 1D+2 0.00000 -0.04899 0.00000 0.11295 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 -0.06971 50 18 O 1S -0.00066 -0.07148 0.00000 0.05830 0.00000 51 1PX -0.00181 -0.16446 0.00000 -0.03047 0.00000 52 1PY 0.00000 0.00000 -0.00147 0.00000 -0.20313 53 1PZ -0.00119 -0.31303 0.00000 0.15709 0.00000 54 19 O 1S 0.00066 -0.07155 0.00000 0.05837 0.00000 55 1PX 0.00179 -0.16465 0.00000 -0.03036 0.00000 56 1PY 0.00000 0.00000 0.00148 0.00000 -0.20318 57 1PZ -0.00116 0.31298 0.00000 -0.15712 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 0.12246 0.13358 0.13875 0.14559 0.15939 1 1 C 1S 0.17809 0.00000 -0.01707 0.39375 0.26657 2 1PX -0.23959 0.00001 -0.18461 -0.20089 0.02990 3 1PY -0.25751 0.00000 0.01438 0.41113 -0.21143 4 1PZ -0.00001 -0.02822 0.00001 0.00000 0.00001 5 2 C 1S -0.17809 0.00000 -0.01707 -0.39375 0.26657 6 1PX 0.23959 0.00001 -0.18461 0.20089 0.02990 7 1PY -0.25751 0.00000 -0.01438 0.41113 0.21143 8 1PZ 0.00001 -0.02822 0.00001 0.00000 0.00001 9 3 C 1S 0.07672 0.00000 -0.00277 0.03166 0.03483 10 1PX 0.00740 0.00001 -0.21089 -0.01754 0.37246 11 1PY -0.10474 0.00000 0.00561 0.12231 0.04011 12 1PZ -0.00001 0.01526 -0.00001 0.00000 0.00000 13 4 C 1S -0.03638 0.00000 0.05615 -0.03960 -0.01968 14 1PX 0.07719 0.00001 -0.14674 -0.01225 0.28026 15 1PY -0.13600 0.00000 0.04762 0.14093 -0.03462 16 1PZ 0.00001 -0.00491 0.00001 0.00000 -0.00002 17 5 C 1S 0.03638 0.00000 0.05615 0.03960 -0.01968 18 1PX -0.07719 0.00001 -0.14674 0.01225 0.28026 19 1PY -0.13600 0.00000 -0.04762 0.14093 0.03462 20 1PZ -0.00001 -0.00491 0.00001 0.00000 -0.00002 21 6 C 1S -0.07672 0.00000 -0.00277 -0.03166 0.03483 22 1PX -0.00740 0.00001 -0.21089 0.01754 0.37246 23 1PY -0.10474 0.00000 -0.00561 0.12231 -0.04011 24 1PZ 0.00001 0.01526 -0.00001 0.00000 0.00000 25 7 H 1S 0.06860 0.00000 -0.00917 -0.20220 -0.07971 26 8 H 1S 0.05329 0.00000 0.08430 -0.03337 -0.25106 27 9 H 1S -0.05329 0.00000 0.08430 0.03337 -0.25106 28 10 H 1S -0.06860 0.00000 -0.00917 0.20220 -0.07971 29 11 C 1S 0.05145 0.00000 -0.15718 0.12472 -0.05159 30 1PX 0.40719 0.00002 -0.04014 0.12261 -0.14715 31 1PY -0.04677 0.00001 0.23128 -0.13058 0.14629 32 1PZ -0.00007 0.13904 -0.00005 -0.00003 -0.00001 33 12 H 1S 0.03483 -0.20785 -0.03141 -0.00448 -0.07346 34 13 H 1S 0.03475 0.20787 -0.03152 -0.00452 -0.07351 35 14 C 1S -0.05145 0.00000 -0.15718 -0.12472 -0.05159 36 1PX -0.40719 0.00002 -0.04014 -0.12261 -0.14715 37 1PY -0.04677 -0.00001 -0.23128 -0.13058 -0.14629 38 1PZ 0.00007 0.13904 -0.00005 0.00003 -0.00001 39 15 H 1S -0.03475 0.20787 -0.03152 0.00452 -0.07351 40 16 H 1S -0.03483 -0.20785 -0.03141 0.00448 -0.07346 41 17 S 1S 0.00000 -0.00008 -0.01135 0.00000 -0.01487 42 1PX 0.00000 0.00013 0.67161 0.00000 0.23037 43 1PY 0.45682 0.00000 0.00000 -0.10599 0.00000 44 1PZ 0.00000 0.69827 -0.00005 0.00000 -0.00003 45 1D 0 0.00000 0.00011 0.15641 0.00000 0.05465 46 1D+1 0.00000 0.32209 -0.00012 0.00000 -0.00005 47 1D-1 -0.00002 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.10753 0.00000 0.00107 49 1D-2 -0.02857 0.00000 0.00000 0.04518 0.00000 50 18 O 1S 0.00000 0.14814 0.08886 0.00000 0.03192 51 1PX 0.00000 0.23983 -0.07790 0.00000 -0.02302 52 1PY -0.12856 0.00000 0.00000 0.03758 0.00000 53 1PZ 0.00000 0.13462 0.21770 0.00000 0.07790 54 19 O 1S 0.00000 -0.14809 0.08894 0.00000 0.03195 55 1PX 0.00000 -0.23987 -0.07778 0.00000 -0.02297 56 1PY -0.12858 0.00000 0.00000 0.03759 0.00000 57 1PZ 0.00000 0.13426 -0.21776 0.00000 -0.07792 41 42 43 44 45 V V V V V Eigenvalues -- 0.16282 0.16476 0.16962 0.17226 0.17726 1 1 C 1S -0.12709 -0.27224 0.00012 -0.19133 0.00000 2 1PX -0.09091 -0.30462 0.00008 -0.25974 -0.00004 3 1PY -0.25142 0.08919 0.00001 0.13499 0.00000 4 1PZ 0.00001 0.00003 0.09080 0.00000 -0.03915 5 2 C 1S 0.12709 0.27224 -0.00012 -0.19133 0.00000 6 1PX 0.09091 0.30462 -0.00008 -0.25974 -0.00004 7 1PY -0.25142 0.08919 0.00001 -0.13499 0.00000 8 1PZ -0.00001 -0.00003 -0.09080 0.00000 -0.03915 9 3 C 1S -0.06942 -0.06977 0.00003 0.36869 0.00005 10 1PX -0.12883 0.47205 -0.00014 -0.00190 0.00001 11 1PY 0.15591 0.07138 -0.00002 -0.33892 -0.00002 12 1PZ 0.00001 0.00002 0.03659 -0.00001 0.01687 13 4 C 1S -0.15849 -0.16977 0.00007 -0.18390 -0.00001 14 1PX -0.08289 0.22680 -0.00007 0.26836 0.00004 15 1PY 0.54340 -0.02867 -0.00003 -0.12524 -0.00001 16 1PZ -0.00001 -0.00001 -0.01432 0.00000 -0.00502 17 5 C 1S 0.15849 0.16977 -0.00007 -0.18390 -0.00001 18 1PX 0.08289 -0.22680 0.00007 0.26836 0.00004 19 1PY 0.54340 -0.02867 -0.00003 0.12524 0.00001 20 1PZ 0.00001 0.00001 0.01432 0.00000 -0.00502 21 6 C 1S 0.06942 0.06977 -0.00003 0.36869 0.00005 22 1PX 0.12883 -0.47205 0.00014 -0.00190 0.00001 23 1PY 0.15591 0.07138 -0.00002 0.33892 0.00002 24 1PZ -0.00001 -0.00002 -0.03659 -0.00001 0.01687 25 7 H 1S -0.11806 -0.01854 0.00000 0.04454 -0.00002 26 8 H 1S -0.08714 -0.05575 0.00002 -0.02361 -0.00002 27 9 H 1S 0.08714 0.05575 -0.00002 -0.02361 -0.00002 28 10 H 1S 0.11806 0.01854 0.00000 0.04454 -0.00002 29 11 C 1S -0.03371 -0.01252 -0.00004 -0.01665 -0.00010 30 1PX 0.06588 -0.01831 0.00009 0.01682 0.00006 31 1PY -0.04349 -0.04943 0.00000 0.04153 0.00000 32 1PZ 0.00002 0.00013 0.42731 -0.00004 0.40664 33 12 H 1S 0.06626 0.04171 -0.39103 -0.00467 -0.33987 34 13 H 1S 0.06629 0.04195 0.39110 -0.00474 0.34003 35 14 C 1S 0.03371 0.01252 0.00004 -0.01665 -0.00010 36 1PX -0.06588 0.01831 -0.00009 0.01682 0.00006 37 1PY -0.04349 -0.04943 0.00000 -0.04153 0.00000 38 1PZ -0.00002 -0.00013 -0.42731 -0.00004 0.40664 39 15 H 1S -0.06629 -0.04195 -0.39110 -0.00474 0.34003 40 16 H 1S -0.06626 -0.04171 0.39103 -0.00467 -0.33987 41 17 S 1S 0.00000 0.00000 0.00000 0.02078 0.00004 42 1PX 0.00000 0.00000 0.00000 -0.00720 0.00009 43 1PY 0.05314 -0.04739 0.00008 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00004 -0.37148 45 1D 0 0.00000 0.00000 0.00000 0.00088 -0.00001 46 1D+1 0.00000 0.00000 0.00000 0.00002 -0.13387 47 1D-1 0.00000 0.00002 0.05812 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.01317 0.00004 49 1D-2 -0.00868 0.01364 -0.00003 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 -0.00387 -0.07814 51 1PX 0.00000 0.00000 0.00000 -0.00465 -0.11202 52 1PY -0.01552 0.01274 0.00824 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 -0.01226 -0.07113 54 19 O 1S 0.00000 0.00000 0.00000 -0.00389 0.07815 55 1PX 0.00000 0.00000 0.00000 -0.00468 0.11201 56 1PY -0.01553 0.01274 -0.00830 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.01227 -0.07104 46 47 48 49 50 V V V V V Eigenvalues -- 0.18793 0.19785 0.20411 0.20669 0.20946 1 1 C 1S -0.06638 0.05869 -0.07722 0.01952 0.08735 2 1PX -0.20230 0.05015 0.05110 -0.09850 0.00206 3 1PY 0.04112 -0.06965 0.10794 -0.06597 -0.07107 4 1PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 5 2 C 1S 0.06638 0.05869 -0.07722 -0.01952 0.08735 6 1PX 0.20230 0.05015 0.05110 0.09850 0.00206 7 1PY 0.04112 0.06965 -0.10794 -0.06597 0.07107 8 1PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 9 3 C 1S -0.32935 -0.22410 0.15701 -0.08081 0.12357 10 1PX -0.09400 0.11931 -0.04897 -0.01249 0.19857 11 1PY 0.12041 -0.25391 0.19028 -0.11222 0.12659 12 1PZ 0.00001 0.00000 0.00001 0.00000 0.00000 13 4 C 1S 0.43519 -0.14782 -0.01029 0.05082 -0.29382 14 1PX -0.09885 -0.08919 -0.02753 0.13669 -0.14847 15 1PY -0.06550 -0.08627 -0.02658 0.13474 -0.24594 16 1PZ -0.00002 0.00001 0.00000 -0.00001 0.00002 17 5 C 1S -0.43519 -0.14782 -0.01029 -0.05082 -0.29382 18 1PX 0.09885 -0.08919 -0.02753 -0.13669 -0.14847 19 1PY -0.06550 0.08627 0.02658 0.13474 0.24594 20 1PZ 0.00002 0.00001 0.00000 0.00001 0.00002 21 6 C 1S 0.32935 -0.22410 0.15701 0.08081 0.12357 22 1PX 0.09400 0.11931 -0.04897 0.01249 0.19857 23 1PY 0.12041 0.25391 -0.19028 -0.11222 -0.12659 24 1PZ -0.00001 0.00000 0.00001 0.00000 0.00000 25 7 H 1S 0.15139 0.40140 -0.27403 0.16481 -0.20216 26 8 H 1S -0.24163 0.21196 0.04322 -0.20212 0.41546 27 9 H 1S 0.24163 0.21196 0.04322 0.20212 0.41546 28 10 H 1S -0.15139 0.40140 -0.27403 -0.16481 -0.20216 29 11 C 1S -0.06031 0.16539 0.33879 0.34248 -0.11468 30 1PX 0.04505 -0.03709 0.03900 0.00306 -0.03194 31 1PY -0.10535 0.13437 0.19299 0.20289 -0.04853 32 1PZ -0.00002 0.00005 0.00006 0.00005 -0.00002 33 12 H 1S 0.09886 -0.18648 -0.30194 -0.31086 0.09283 34 13 H 1S 0.09883 -0.18639 -0.30181 -0.31076 0.09278 35 14 C 1S 0.06031 0.16539 0.33879 -0.34248 -0.11468 36 1PX -0.04505 -0.03709 0.03900 -0.00306 -0.03194 37 1PY -0.10535 -0.13437 -0.19299 0.20289 0.04853 38 1PZ 0.00002 0.00005 0.00006 -0.00005 -0.00002 39 15 H 1S -0.09883 -0.18639 -0.30181 0.31076 0.09278 40 16 H 1S -0.09886 -0.18648 -0.30194 0.31086 0.09283 41 17 S 1S 0.00000 -0.00358 0.00234 0.00000 -0.00058 42 1PX 0.00000 0.01173 -0.04498 0.00000 0.02583 43 1PY 0.00974 0.00000 0.00000 -0.09970 0.00000 44 1PZ 0.00000 -0.00005 -0.00005 0.00000 0.00001 45 1D 0 0.00000 -0.00318 -0.02329 0.00000 0.01116 46 1D+1 0.00000 -0.00002 -0.00001 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00002 0.00000 48 1D+2 0.00000 -0.03019 -0.03442 0.00000 0.00587 49 1D-2 0.00930 0.00000 0.00000 0.03962 0.00000 50 18 O 1S 0.00000 0.00468 -0.00097 0.00000 0.00170 51 1PX 0.00000 0.00564 0.01625 0.00000 -0.00674 52 1PY -0.00332 0.00000 0.00000 0.03775 0.00000 53 1PZ 0.00000 0.00915 -0.00653 0.00000 0.00536 54 19 O 1S 0.00000 0.00470 -0.00095 0.00000 0.00169 55 1PX 0.00000 0.00566 0.01627 0.00000 -0.00675 56 1PY -0.00331 0.00000 0.00000 0.03775 0.00000 57 1PZ 0.00000 -0.00917 0.00652 0.00000 -0.00536 51 52 53 54 55 V V V V V Eigenvalues -- 0.21151 0.21495 0.32222 0.32731 0.32961 1 1 C 1S 0.00576 -0.12462 -0.00864 0.00000 0.01176 2 1PX -0.10839 -0.15447 0.01825 0.00000 -0.00074 3 1PY 0.12643 -0.13907 -0.00352 0.00000 -0.01000 4 1PZ 0.00000 0.00000 0.00000 -0.00471 0.00000 5 2 C 1S -0.00576 0.12462 0.00864 0.00000 0.01176 6 1PX 0.10839 0.15447 -0.01825 0.00000 -0.00074 7 1PY 0.12643 -0.13907 -0.00352 0.00000 0.01000 8 1PZ 0.00000 0.00000 0.00000 0.00471 0.00000 9 3 C 1S -0.28347 -0.00441 0.00353 0.00000 -0.00426 10 1PX 0.02468 -0.00061 0.00037 0.00000 0.00575 11 1PY -0.15909 0.33593 -0.00233 0.00000 0.00168 12 1PZ -0.00001 0.00000 0.00000 -0.00094 0.00000 13 4 C 1S -0.20686 0.06758 -0.00103 0.00000 -0.00048 14 1PX -0.31222 -0.27153 0.00153 0.00000 -0.00066 15 1PY 0.07754 -0.20493 -0.00050 0.00000 -0.00060 16 1PZ 0.00002 0.00001 0.00000 0.00007 0.00000 17 5 C 1S 0.20686 -0.06758 0.00103 0.00000 -0.00048 18 1PX 0.31222 0.27153 -0.00153 0.00000 -0.00066 19 1PY 0.07754 -0.20493 -0.00050 0.00000 0.00060 20 1PZ -0.00002 -0.00001 0.00000 -0.00007 0.00000 21 6 C 1S 0.28347 0.00441 -0.00353 0.00000 -0.00426 22 1PX -0.02468 0.00061 -0.00037 0.00000 0.00575 23 1PY -0.15909 0.33593 -0.00233 0.00000 -0.00168 24 1PZ 0.00001 0.00000 0.00000 0.00094 0.00000 25 7 H 1S 0.32452 -0.26950 -0.00162 0.00000 0.00053 26 8 H 1S 0.33617 0.23608 -0.00004 0.00000 0.00048 27 9 H 1S -0.33617 -0.23608 0.00004 0.00000 0.00048 28 10 H 1S -0.32452 0.26950 0.00162 0.00000 0.00053 29 11 C 1S 0.02322 0.17278 -0.08315 -0.00001 -0.01542 30 1PX 0.00364 0.01252 0.05998 0.00000 -0.01349 31 1PY -0.01371 0.09315 0.08233 0.00000 0.04596 32 1PZ 0.00000 0.00001 0.00000 -0.04345 -0.00001 33 12 H 1S -0.01243 -0.14030 0.00995 0.01347 -0.00542 34 13 H 1S -0.01242 -0.14027 0.00996 -0.01347 -0.00542 35 14 C 1S -0.02322 -0.17278 0.08315 0.00001 -0.01542 36 1PX -0.00364 -0.01252 -0.05998 0.00000 -0.01349 37 1PY -0.01371 0.09315 0.08233 0.00000 -0.04596 38 1PZ 0.00000 -0.00001 0.00000 0.04345 -0.00001 39 15 H 1S 0.01242 0.14027 -0.00996 0.01347 -0.00542 40 16 H 1S 0.01243 0.14030 -0.00995 -0.01347 -0.00542 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 -0.02804 42 1PX 0.00000 0.00000 0.00000 0.00000 0.01587 43 1PY -0.01772 -0.04758 0.04422 0.00001 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00002 45 1D 0 0.00000 0.00000 0.00000 0.00000 -0.63919 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00012 47 1D-1 0.00000 0.00001 -0.00005 0.98351 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.74199 49 1D-2 0.01434 0.02163 0.97616 0.00006 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.02363 51 1PX 0.00000 0.00000 0.00000 0.00000 0.12836 52 1PY 0.00616 0.01818 0.06812 0.11866 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00046 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.02362 55 1PX 0.00000 0.00000 0.00000 0.00000 0.12838 56 1PY 0.00617 0.01818 0.06820 -0.11869 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00059 56 57 V V Eigenvalues -- 0.34536 0.36205 1 1 C 1S 0.00709 -0.00001 2 1PX 0.00489 0.00000 3 1PY -0.00618 0.00000 4 1PZ 0.00000 0.00078 5 2 C 1S 0.00709 -0.00001 6 1PX 0.00489 0.00000 7 1PY 0.00618 0.00000 8 1PZ 0.00000 0.00078 9 3 C 1S -0.00330 0.00000 10 1PX 0.00277 0.00000 11 1PY 0.00244 0.00000 12 1PZ 0.00000 0.00000 13 4 C 1S 0.00022 0.00000 14 1PX -0.00065 0.00000 15 1PY 0.00002 0.00000 16 1PZ 0.00000 0.00001 17 5 C 1S 0.00022 0.00000 18 1PX -0.00065 0.00000 19 1PY -0.00002 0.00000 20 1PZ 0.00000 0.00001 21 6 C 1S -0.00330 0.00000 22 1PX 0.00277 0.00000 23 1PY -0.00244 0.00000 24 1PZ 0.00000 0.00000 25 7 H 1S 0.00084 0.00000 26 8 H 1S 0.00007 0.00000 27 9 H 1S 0.00007 0.00000 28 10 H 1S 0.00084 0.00000 29 11 C 1S 0.04943 -0.00004 30 1PX -0.05781 0.00004 31 1PY -0.02287 0.00002 32 1PZ -0.00001 -0.01644 33 12 H 1S -0.01283 0.00876 34 13 H 1S -0.01285 -0.00875 35 14 C 1S 0.04943 -0.00004 36 1PX -0.05781 0.00004 37 1PY 0.02287 -0.00002 38 1PZ -0.00001 -0.01644 39 15 H 1S -0.01285 -0.00875 40 16 H 1S -0.01283 0.00876 41 17 S 1S 0.08001 -0.00010 42 1PX -0.14437 0.00018 43 1PY 0.00000 0.00000 44 1PZ -0.00018 -0.23457 45 1D 0 0.69121 -0.00042 46 1D+1 0.00067 0.91170 47 1D-1 0.00000 0.00000 48 1D+2 0.64292 -0.00052 49 1D-2 0.00000 0.00000 50 18 O 1S -0.07088 -0.09825 51 1PX -0.10151 -0.07044 52 1PY 0.00000 0.00000 53 1PZ -0.13703 -0.20437 54 19 O 1S -0.07077 0.09843 55 1PX -0.10146 0.07069 56 1PY 0.00000 0.00000 57 1PZ 0.13667 -0.20460 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08286 2 1PX 0.01708 0.92099 3 1PY 0.01213 -0.03201 0.94869 4 1PZ 0.00000 0.00000 0.00000 1.00443 5 2 C 1S 0.29167 0.00090 0.48816 -0.00001 1.08286 6 1PX 0.00090 0.10067 -0.00306 0.00000 0.01708 7 1PY -0.48816 0.00306 -0.63611 0.00000 -0.01213 8 1PZ -0.00001 0.00000 0.00000 0.62557 0.00000 9 3 C 1S -0.00858 0.00236 -0.00732 0.00000 0.30566 10 1PX 0.01627 -0.00134 0.01845 0.00000 -0.44499 11 1PY 0.02105 -0.01785 0.02027 0.00000 -0.25568 12 1PZ 0.00000 0.00000 0.00000 0.00661 0.00000 13 4 C 1S -0.02575 -0.01350 -0.00751 -0.00001 -0.00485 14 1PX 0.01402 0.00132 0.01463 -0.00001 0.02197 15 1PY 0.00885 0.01442 -0.01586 0.00000 -0.00218 16 1PZ 0.00000 0.00000 -0.00001 -0.33105 0.00000 17 5 C 1S -0.00485 0.00221 0.00432 0.00000 -0.02575 18 1PX 0.02197 0.00330 -0.02749 0.00000 0.01402 19 1PY 0.00218 0.00580 0.00336 0.00000 -0.00885 20 1PZ 0.00000 0.00000 0.00000 -0.00926 0.00000 21 6 C 1S 0.30566 0.40705 -0.24909 0.00000 -0.00858 22 1PX -0.44499 -0.43044 0.34060 -0.00001 0.01627 23 1PY 0.25568 0.31461 -0.08258 0.00001 -0.02105 24 1PZ 0.00000 0.00000 0.00001 0.68391 0.00000 25 7 H 1S 0.04645 -0.00184 0.06312 0.00000 -0.01089 26 8 H 1S 0.00657 0.00721 0.00402 0.00000 0.04760 27 9 H 1S 0.04760 0.04887 -0.03378 0.00000 0.00657 28 10 H 1S -0.01089 -0.02610 -0.00150 0.00000 0.04645 29 11 C 1S -0.02304 0.01246 -0.01618 0.00000 0.24426 30 1PX -0.00724 -0.00805 -0.04116 0.00000 0.44497 31 1PY 0.03906 -0.00557 0.02818 0.00000 -0.20440 32 1PZ 0.00000 0.00000 0.00000 -0.04852 -0.00004 33 12 H 1S 0.02393 -0.00111 0.02892 -0.05602 0.01199 34 13 H 1S 0.02392 -0.00111 0.02892 0.05603 0.01198 35 14 C 1S 0.24426 -0.38001 -0.18927 0.00001 -0.02304 36 1PX 0.44497 -0.54465 -0.34112 0.00001 -0.00724 37 1PY 0.20440 -0.28557 -0.05120 0.00002 -0.03906 38 1PZ -0.00004 0.00006 0.00003 0.14301 0.00000 39 15 H 1S 0.01198 -0.01426 -0.01765 -0.03080 0.02392 40 16 H 1S 0.01199 -0.01427 -0.01767 0.03081 0.02393 41 17 S 1S -0.02054 0.00979 -0.01760 -0.00001 -0.02054 42 1PX 0.01671 -0.04436 -0.01059 0.00000 0.01671 43 1PY -0.00749 -0.00579 -0.01867 0.00000 0.00749 44 1PZ -0.00001 0.00001 0.00000 0.00832 -0.00001 45 1D 0 0.01028 -0.00666 0.00057 0.00000 0.01028 46 1D+1 -0.00001 0.00001 0.00000 0.00468 -0.00001 47 1D-1 0.00000 0.00000 0.00000 -0.00362 0.00000 48 1D+2 0.01997 -0.03275 -0.00871 0.00000 0.01997 49 1D-2 -0.00801 0.01054 -0.00702 0.00000 0.00801 50 18 O 1S 0.00661 -0.00972 -0.00101 0.00200 0.00661 51 1PX 0.00340 0.00104 0.00494 0.00380 0.00340 52 1PY -0.00512 0.00866 0.01253 -0.00530 0.00512 53 1PZ 0.02465 -0.02767 -0.00135 0.00164 0.02465 54 19 O 1S 0.00662 -0.00973 -0.00101 -0.00200 0.00662 55 1PX 0.00342 0.00102 0.00493 -0.00380 0.00342 56 1PY -0.00512 0.00866 0.01253 0.00530 0.00512 57 1PZ -0.02465 0.02767 0.00135 0.00163 -0.02465 6 7 8 9 10 6 1PX 0.92099 7 1PY 0.03201 0.94869 8 1PZ 0.00000 0.00000 1.00443 9 3 C 1S 0.40705 0.24909 0.00000 1.10634 10 1PX -0.43044 -0.34060 -0.00001 0.00701 0.97272 11 1PY -0.31461 -0.08258 -0.00001 0.07238 -0.00311 12 1PZ 0.00000 -0.00001 0.68391 0.00000 0.00000 13 4 C 1S 0.00221 -0.00432 0.00000 0.28969 0.41741 14 1PX 0.00330 0.02749 0.00000 -0.43083 -0.45443 15 1PY -0.00580 0.00336 0.00000 0.24167 0.32719 16 1PZ 0.00000 0.00000 -0.00926 0.00001 0.00001 17 5 C 1S -0.01350 0.00751 -0.00001 0.00134 -0.00154 18 1PX 0.00132 -0.01463 -0.00001 0.00971 0.01021 19 1PY -0.01442 -0.01586 0.00000 -0.00705 -0.02354 20 1PZ 0.00000 0.00001 -0.33105 0.00000 0.00000 21 6 C 1S 0.00236 0.00732 0.00000 -0.02085 -0.00642 22 1PX -0.00134 -0.01845 0.00000 -0.00642 -0.01756 23 1PY 0.01785 0.02027 0.00000 -0.01483 -0.00423 24 1PZ 0.00000 0.00000 0.00661 0.00000 0.00000 25 7 H 1S -0.02610 0.00150 0.00000 0.57093 0.00491 26 8 H 1S 0.04887 0.03378 0.00000 -0.01917 -0.01375 27 9 H 1S 0.00721 -0.00402 0.00000 0.04498 0.05363 28 10 H 1S -0.00184 -0.06312 0.00000 0.00842 0.00049 29 11 C 1S -0.38001 0.18927 0.00001 -0.01381 0.01583 30 1PX -0.54465 0.34112 0.00001 -0.03072 0.03625 31 1PY 0.28557 -0.05120 -0.00002 -0.01155 -0.00587 32 1PZ 0.00006 -0.00003 0.14301 0.00000 0.00000 33 12 H 1S -0.01427 0.01767 0.03081 -0.00278 0.00169 34 13 H 1S -0.01426 0.01765 -0.03080 -0.00277 0.00168 35 14 C 1S 0.01246 0.01618 0.00000 0.01852 -0.02506 36 1PX -0.00805 0.04116 0.00000 0.03565 -0.04754 37 1PY 0.00557 0.02818 0.00000 0.01374 -0.01869 38 1PZ 0.00000 0.00000 -0.04852 0.00000 0.00001 39 15 H 1S -0.00111 -0.02892 0.05603 -0.00052 0.00071 40 16 H 1S -0.00111 -0.02892 -0.05602 -0.00052 0.00071 41 17 S 1S 0.00979 0.01760 -0.00001 0.02492 -0.03086 42 1PX -0.04436 0.01059 0.00000 0.01706 -0.01563 43 1PY 0.00579 -0.01867 0.00000 0.01965 -0.02368 44 1PZ 0.00001 0.00000 0.00832 0.00000 0.00000 45 1D 0 -0.00666 -0.00057 0.00000 -0.00752 0.00872 46 1D+1 0.00001 0.00000 0.00468 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00362 0.00000 0.00000 48 1D+2 -0.03275 0.00871 0.00000 -0.00358 0.00623 49 1D-2 -0.01054 -0.00702 0.00000 0.00518 -0.00409 50 18 O 1S -0.00972 0.00101 0.00200 -0.00073 0.00156 51 1PX 0.00104 -0.00494 0.00380 -0.00785 0.00905 52 1PY -0.00866 0.01253 0.00530 -0.00802 0.00959 53 1PZ -0.02767 0.00135 0.00164 -0.00915 0.01198 54 19 O 1S -0.00973 0.00101 -0.00200 -0.00073 0.00156 55 1PX 0.00102 -0.00493 -0.00380 -0.00785 0.00906 56 1PY -0.00866 0.01253 -0.00530 -0.00802 0.00959 57 1PZ 0.02767 -0.00135 0.00163 0.00915 -0.01198 11 12 13 14 15 11 1PY 1.07362 12 1PZ 0.00000 1.01697 13 4 C 1S -0.25487 0.00001 1.10575 14 1PX 0.32407 0.00003 0.06382 1.03959 15 1PY -0.09051 0.00000 0.03274 0.04365 0.99563 16 1PZ -0.00001 0.64556 0.00000 0.00000 0.00000 17 5 C 1S 0.01149 0.00000 0.29247 -0.01026 -0.49346 18 1PX 0.00718 0.00000 -0.01026 0.10357 -0.00065 19 1PY 0.01928 0.00000 0.49346 0.00065 -0.64296 20 1PZ 0.00000 -0.00007 0.00001 0.00003 0.00001 21 6 C 1S 0.01483 0.00000 0.00134 0.00971 0.00705 22 1PX 0.00423 0.00000 -0.00154 0.01021 0.02354 23 1PY 0.00852 0.00000 -0.01149 -0.00718 0.01928 24 1PZ 0.00000 -0.32440 0.00000 0.00000 0.00000 25 7 H 1S 0.79650 0.00001 -0.01618 0.01575 -0.00648 26 8 H 1S 0.01304 -0.00001 0.57048 0.69130 0.39921 27 9 H 1S -0.03488 0.00000 -0.01895 0.00421 0.01882 28 10 H 1S -0.00368 0.00000 0.04321 -0.00210 -0.06263 29 11 C 1S -0.00829 0.00000 0.02322 -0.03284 0.01608 30 1PX 0.01490 0.00000 0.03875 -0.05226 0.02862 31 1PY 0.00413 0.00000 -0.01164 0.01883 -0.00888 32 1PZ 0.00000 -0.05563 0.00000 0.00000 0.00000 33 12 H 1S 0.00025 -0.05788 0.00276 -0.00412 0.00143 34 13 H 1S 0.00024 0.05788 0.00276 -0.00412 0.00143 35 14 C 1S -0.01733 0.00000 0.00406 -0.00181 0.00036 36 1PX -0.02905 0.00000 0.00908 -0.00330 -0.00094 37 1PY -0.01184 0.00000 0.00443 -0.00211 -0.00023 38 1PZ 0.00000 -0.00895 0.00000 0.00000 0.00000 39 15 H 1S 0.00109 0.00449 -0.00095 0.00127 -0.00022 40 16 H 1S 0.00109 -0.00449 -0.00094 0.00128 -0.00022 41 17 S 1S -0.01435 -0.00001 -0.00405 0.00642 -0.00130 42 1PX -0.00980 0.00000 0.00038 -0.00078 0.00046 43 1PY -0.00895 0.00000 -0.00306 0.00620 -0.00311 44 1PZ 0.00000 -0.00426 0.00000 0.00000 0.00000 45 1D 0 0.00402 0.00000 0.00173 -0.00237 0.00079 46 1D+1 0.00000 -0.00230 0.00000 0.00000 0.00000 47 1D-1 0.00000 -0.00217 0.00000 0.00000 0.00000 48 1D+2 0.00216 0.00000 0.00298 -0.00406 0.00131 49 1D-2 -0.00191 0.00000 -0.00057 0.00051 -0.00053 50 18 O 1S 0.00034 -0.00113 0.00077 -0.00118 0.00036 51 1PX 0.00447 -0.00148 0.00113 -0.00160 0.00039 52 1PY 0.00451 -0.00175 0.00152 -0.00280 0.00178 53 1PZ 0.00516 -0.00036 0.00355 -0.00506 0.00162 54 19 O 1S 0.00034 0.00113 0.00077 -0.00118 0.00036 55 1PX 0.00447 0.00149 0.00113 -0.00160 0.00039 56 1PY 0.00451 0.00175 0.00152 -0.00280 0.00178 57 1PZ -0.00516 -0.00036 -0.00355 0.00506 -0.00162 16 17 18 19 20 16 1PZ 0.99624 17 5 C 1S 0.00001 1.10575 18 1PX 0.00003 0.06382 1.03959 19 1PY -0.00001 -0.03274 -0.04365 0.99563 20 1PZ 0.68500 0.00000 0.00000 0.00000 0.99624 21 6 C 1S 0.00000 0.28969 -0.43083 -0.24167 0.00001 22 1PX 0.00000 0.41741 -0.45443 -0.32719 0.00001 23 1PY 0.00000 0.25487 -0.32407 -0.09051 0.00001 24 1PZ -0.00007 0.00001 0.00003 0.00000 0.64556 25 7 H 1S 0.00000 0.04321 -0.00210 0.06263 0.00000 26 8 H 1S -0.00004 -0.01895 0.00421 -0.01882 0.00000 27 9 H 1S 0.00000 0.57048 0.69130 -0.39921 -0.00004 28 10 H 1S 0.00000 -0.01618 0.01575 0.00648 0.00000 29 11 C 1S 0.00000 0.00406 -0.00181 -0.00036 0.00000 30 1PX 0.00000 0.00908 -0.00330 0.00094 0.00000 31 1PY 0.00000 -0.00443 0.00211 -0.00023 0.00000 32 1PZ -0.01096 0.00000 0.00000 0.00000 0.03602 33 12 H 1S -0.00058 -0.00094 0.00128 0.00022 0.03808 34 13 H 1S 0.00059 -0.00095 0.00127 0.00022 -0.03808 35 14 C 1S 0.00000 0.02322 -0.03284 -0.01608 0.00000 36 1PX 0.00000 0.03875 -0.05226 -0.02862 0.00000 37 1PY 0.00000 0.01164 -0.01883 -0.00888 0.00000 38 1PZ 0.03602 0.00000 0.00000 0.00000 -0.01096 39 15 H 1S -0.03808 0.00276 -0.00412 -0.00143 0.00059 40 16 H 1S 0.03808 0.00276 -0.00412 -0.00143 -0.00058 41 17 S 1S 0.00000 -0.00405 0.00642 0.00130 0.00000 42 1PX 0.00000 0.00038 -0.00078 -0.00046 0.00000 43 1PY 0.00000 0.00306 -0.00620 -0.00311 0.00000 44 1PZ 0.00090 0.00000 0.00000 0.00000 0.00090 45 1D 0 0.00000 0.00173 -0.00237 -0.00079 0.00000 46 1D+1 0.00032 0.00000 0.00000 0.00000 0.00032 47 1D-1 -0.00142 0.00000 0.00000 0.00000 0.00142 48 1D+2 0.00000 0.00298 -0.00406 -0.00131 0.00000 49 1D-2 0.00000 0.00057 -0.00051 -0.00053 0.00000 50 18 O 1S 0.00030 0.00077 -0.00118 -0.00036 0.00030 51 1PX 0.00021 0.00113 -0.00160 -0.00039 0.00021 52 1PY -0.00221 -0.00152 0.00280 0.00178 0.00221 53 1PZ -0.00006 0.00355 -0.00506 -0.00162 -0.00006 54 19 O 1S -0.00030 0.00077 -0.00118 -0.00036 -0.00030 55 1PX -0.00022 0.00113 -0.00160 -0.00039 -0.00022 56 1PY 0.00221 -0.00152 0.00280 0.00178 -0.00221 57 1PZ -0.00005 -0.00355 0.00506 0.00162 -0.00005 21 22 23 24 25 21 6 C 1S 1.10634 22 1PX 0.00701 0.97272 23 1PY -0.07238 0.00311 1.07362 24 1PZ 0.00000 0.00000 0.00000 1.01697 25 7 H 1S 0.00842 0.00049 0.00368 0.00000 0.84247 26 8 H 1S 0.04498 0.05363 0.03488 0.00000 -0.01294 27 9 H 1S -0.01917 -0.01375 -0.01304 -0.00001 -0.01252 28 10 H 1S 0.57093 0.00491 -0.79650 0.00001 0.01016 29 11 C 1S 0.01852 -0.02506 0.01733 0.00000 -0.01147 30 1PX 0.03565 -0.04754 0.02905 0.00000 -0.01806 31 1PY -0.01374 0.01869 -0.01184 0.00000 0.00919 32 1PZ 0.00000 0.00001 0.00000 -0.00895 0.00000 33 12 H 1S -0.00052 0.00071 -0.00109 -0.00449 0.00666 34 13 H 1S -0.00052 0.00071 -0.00109 0.00449 0.00666 35 14 C 1S -0.01381 0.01583 0.00829 0.00000 -0.00779 36 1PX -0.03072 0.03625 -0.01490 0.00000 -0.01278 37 1PY 0.01155 0.00587 0.00413 0.00000 -0.00875 38 1PZ 0.00000 0.00000 0.00000 -0.05563 0.00000 39 15 H 1S -0.00277 0.00168 -0.00024 0.05788 0.00379 40 16 H 1S -0.00278 0.00169 -0.00025 -0.05788 0.00379 41 17 S 1S 0.02492 -0.03086 0.01435 -0.00001 -0.00152 42 1PX 0.01706 -0.01563 0.00980 0.00000 -0.00137 43 1PY -0.01965 0.02368 -0.00895 0.00000 0.00370 44 1PZ 0.00000 0.00000 0.00000 -0.00426 0.00000 45 1D 0 -0.00752 0.00872 -0.00402 0.00000 -0.00002 46 1D+1 0.00000 0.00000 0.00000 -0.00230 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00217 0.00000 48 1D+2 -0.00358 0.00623 -0.00216 0.00000 -0.00101 49 1D-2 -0.00518 0.00409 -0.00191 0.00000 0.00145 50 18 O 1S -0.00073 0.00156 -0.00034 -0.00113 -0.00015 51 1PX -0.00785 0.00905 -0.00447 -0.00148 0.00047 52 1PY 0.00802 -0.00959 0.00451 0.00175 -0.00155 53 1PZ -0.00915 0.01198 -0.00516 -0.00036 -0.00009 54 19 O 1S -0.00073 0.00156 -0.00034 0.00113 -0.00015 55 1PX -0.00785 0.00906 -0.00447 0.00149 0.00047 56 1PY 0.00802 -0.00959 0.00451 -0.00175 -0.00155 57 1PZ 0.00915 -0.01198 0.00516 -0.00036 0.00009 26 27 28 29 30 26 8 H 1S 0.84885 27 9 H 1S -0.01278 0.84885 28 10 H 1S -0.01252 -0.01294 0.84247 29 11 C 1S -0.00716 0.00528 -0.00779 1.14666 30 1PX -0.01451 0.00934 -0.01278 -0.09448 1.15816 31 1PY 0.00383 -0.00299 0.00875 -0.03331 0.07501 32 1PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 33 12 H 1S -0.00102 0.00086 0.00379 0.50244 -0.09914 34 13 H 1S -0.00102 0.00086 0.00379 0.50242 -0.09928 35 14 C 1S 0.00528 -0.00716 -0.01147 -0.04343 0.03069 36 1PX 0.00934 -0.01451 -0.01806 0.03069 -0.07624 37 1PY 0.00299 -0.00383 -0.00919 -0.06914 0.07530 38 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 39 15 H 1S 0.00086 -0.00102 0.00666 0.01555 -0.01704 40 16 H 1S 0.00086 -0.00102 0.00666 0.01555 -0.01704 41 17 S 1S 0.00445 0.00445 -0.00152 0.20142 -0.28823 42 1PX 0.00180 0.00180 -0.00137 0.21856 -0.18296 43 1PY 0.00447 -0.00447 -0.00370 0.28059 -0.34703 44 1PZ 0.00000 0.00000 0.00000 0.00001 -0.00002 45 1D 0 -0.00133 -0.00133 -0.00002 -0.07115 0.09488 46 1D+1 0.00000 0.00000 0.00000 0.00001 -0.00002 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00001 48 1D+2 -0.00123 -0.00123 -0.00101 -0.01184 0.04873 49 1D-2 0.00065 -0.00065 -0.00145 0.09767 -0.10628 50 18 O 1S -0.00031 -0.00031 -0.00015 0.00231 0.00576 51 1PX -0.00139 -0.00139 0.00047 -0.07536 0.08657 52 1PY -0.00208 0.00208 0.00155 -0.08228 0.08564 53 1PZ -0.00209 -0.00209 -0.00009 -0.04462 0.07989 54 19 O 1S -0.00031 -0.00031 -0.00015 0.00231 0.00577 55 1PX -0.00140 -0.00140 0.00047 -0.07538 0.08661 56 1PY -0.00208 0.00208 0.00155 -0.08228 0.08565 57 1PZ 0.00209 0.00209 0.00009 0.04459 -0.07986 31 32 33 34 35 31 1PY 1.23314 32 1PZ -0.00002 1.25915 33 12 H 1S 0.46850 0.66691 0.77289 34 13 H 1S 0.46845 -0.66693 0.06173 0.77286 35 14 C 1S 0.06914 -0.00001 0.01555 0.01555 1.14666 36 1PX -0.07530 0.00001 -0.01704 -0.01704 -0.09448 37 1PY 0.10828 -0.00002 0.01854 0.01854 0.03331 38 1PZ 0.00002 0.00039 0.00006 -0.00006 0.00001 39 15 H 1S -0.01854 -0.00006 0.00026 0.00360 0.50242 40 16 H 1S -0.01854 0.00006 0.00360 0.00026 0.50244 41 17 S 1S -0.31876 0.00003 0.00004 0.00004 0.20142 42 1PX -0.30357 0.00002 -0.00332 -0.00331 0.21856 43 1PY -0.29336 0.00003 0.03094 0.03097 -0.28059 44 1PZ -0.00003 0.10033 0.04216 -0.04217 0.00001 45 1D 0 0.09503 -0.00001 0.00157 0.00156 -0.07115 46 1D+1 -0.00002 0.04934 0.02714 -0.02714 0.00001 47 1D-1 0.00000 0.03564 0.01867 -0.01868 0.00000 48 1D+2 -0.01524 0.00000 -0.01546 -0.01546 -0.01184 49 1D-2 -0.13105 0.00001 -0.00339 -0.00338 -0.09767 50 18 O 1S -0.00507 0.01915 0.01300 -0.00744 0.00231 51 1PX 0.09619 0.02211 0.03401 -0.01588 -0.07536 52 1PY 0.07714 0.00307 -0.00449 -0.00967 0.08228 53 1PZ 0.07225 0.01373 0.01416 -0.00834 -0.04462 54 19 O 1S -0.00507 -0.01915 -0.00745 0.01300 0.00231 55 1PX 0.09624 -0.02214 -0.01588 0.03400 -0.07538 56 1PY 0.07716 -0.00308 -0.00968 -0.00451 0.08228 57 1PZ -0.07221 0.01374 0.00832 -0.01414 0.04459 36 37 38 39 40 36 1PX 1.15816 37 1PY -0.07501 1.23314 38 1PZ -0.00001 0.00002 1.25915 39 15 H 1S -0.09928 -0.46845 -0.66693 0.77286 40 16 H 1S -0.09914 -0.46850 0.66691 0.06173 0.77289 41 17 S 1S -0.28823 0.31876 0.00003 0.00004 0.00004 42 1PX -0.18296 0.30357 0.00002 -0.00331 -0.00332 43 1PY 0.34703 -0.29336 -0.00003 -0.03097 -0.03094 44 1PZ -0.00002 0.00003 0.10033 -0.04217 0.04216 45 1D 0 0.09488 -0.09503 -0.00001 0.00156 0.00157 46 1D+1 -0.00002 0.00002 0.04934 -0.02714 0.02714 47 1D-1 -0.00001 0.00000 -0.03564 0.01868 -0.01867 48 1D+2 0.04873 0.01524 0.00000 -0.01546 -0.01546 49 1D-2 0.10628 -0.13105 -0.00001 0.00338 0.00339 50 18 O 1S 0.00576 0.00507 0.01915 -0.00744 0.01300 51 1PX 0.08657 -0.09619 0.02211 -0.01588 0.03401 52 1PY -0.08564 0.07714 -0.00307 0.00967 0.00449 53 1PZ 0.07989 -0.07225 0.01373 -0.00834 0.01416 54 19 O 1S 0.00577 0.00507 -0.01915 0.01300 -0.00745 55 1PX 0.08661 -0.09624 -0.02214 0.03400 -0.01588 56 1PY -0.08565 0.07716 0.00308 0.00451 0.00968 57 1PZ -0.07986 0.07221 0.01374 -0.01414 0.00832 41 42 43 44 45 41 17 S 1S 1.21566 42 1PX 0.02485 0.65772 43 1PY 0.00000 0.00000 0.67442 44 1PZ -0.00001 0.00002 0.00000 0.63878 45 1D 0 0.01388 -0.07068 0.00000 -0.00002 0.12834 46 1D+1 0.00000 0.00004 0.00000 -0.12158 0.00000 47 1D-1 0.00000 0.00000 0.00002 0.00000 0.00000 48 1D+2 0.01282 -0.06524 0.00000 0.00001 -0.00691 49 1D-2 0.00000 0.00000 0.05256 0.00000 0.00000 50 18 O 1S 0.11019 -0.19231 0.00000 -0.31103 0.06983 51 1PX 0.22117 0.12248 0.00000 -0.45123 0.29844 52 1PY 0.00000 0.00000 0.39610 0.00000 0.00000 53 1PZ 0.43272 -0.45610 0.00000 -0.33668 0.01063 54 19 O 1S 0.11025 -0.19247 0.00000 0.31107 0.06983 55 1PX 0.22134 0.12228 0.00000 0.45137 0.29852 56 1PY 0.00000 0.00000 0.39618 0.00000 0.00000 57 1PZ -0.43263 0.45622 0.00000 -0.33633 -0.01035 46 47 48 49 50 46 1D+1 0.09426 47 1D-1 0.00000 0.05866 48 1D+2 -0.00002 0.00000 0.01415 49 1D-2 0.00000 -0.00002 0.00000 0.07360 50 18 O 1S 0.06293 0.00000 0.01692 0.00000 1.87850 51 1PX -0.05594 0.00000 -0.05079 0.00000 -0.12754 52 1PY 0.00000 -0.23440 0.00000 -0.17659 0.00000 53 1PZ 0.26721 0.00000 0.06390 0.00000 -0.21750 54 19 O 1S -0.06302 0.00000 0.01696 0.00000 0.02932 55 1PX 0.05573 0.00000 -0.05082 0.00000 0.07728 56 1PY 0.00000 0.23443 0.00000 -0.17672 0.00000 57 1PZ 0.26722 0.00000 -0.06403 0.00000 0.03521 51 52 53 54 55 51 1PX 1.72651 52 1PY 0.00000 1.83956 53 1PZ -0.19282 0.00000 1.47969 54 19 O 1S 0.07730 0.00000 -0.03520 1.87841 55 1PX 0.02665 0.00000 0.02571 -0.12765 1.72633 56 1PY 0.00000 -0.10380 0.00000 0.00000 0.00000 57 1PZ -0.02576 0.00000 0.26044 0.21753 0.19284 56 57 56 1PY 1.83948 57 1PZ 0.00000 1.47989 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08286 2 1PX 0.00000 0.92099 3 1PY 0.00000 0.00000 0.94869 4 1PZ 0.00000 0.00000 0.00000 1.00443 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08286 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.92099 7 1PY 0.00000 0.94869 8 1PZ 0.00000 0.00000 1.00443 9 3 C 1S 0.00000 0.00000 0.00000 1.10634 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97272 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07362 12 1PZ 0.00000 1.01697 13 4 C 1S 0.00000 0.00000 1.10575 14 1PX 0.00000 0.00000 0.00000 1.03959 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99563 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99624 17 5 C 1S 0.00000 1.10575 18 1PX 0.00000 0.00000 1.03959 19 1PY 0.00000 0.00000 0.00000 0.99563 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99624 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10634 22 1PX 0.00000 0.97272 23 1PY 0.00000 0.00000 1.07362 24 1PZ 0.00000 0.00000 0.00000 1.01697 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84247 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84885 27 9 H 1S 0.00000 0.84885 28 10 H 1S 0.00000 0.00000 0.84247 29 11 C 1S 0.00000 0.00000 0.00000 1.14666 30 1PX 0.00000 0.00000 0.00000 0.00000 1.15816 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.23314 32 1PZ 0.00000 1.25915 33 12 H 1S 0.00000 0.00000 0.77289 34 13 H 1S 0.00000 0.00000 0.00000 0.77286 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.14666 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.15816 37 1PY 0.00000 1.23314 38 1PZ 0.00000 0.00000 1.25915 39 15 H 1S 0.00000 0.00000 0.00000 0.77286 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.77289 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.21566 42 1PX 0.00000 0.65772 43 1PY 0.00000 0.00000 0.67442 44 1PZ 0.00000 0.00000 0.00000 0.63878 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.12834 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.09426 47 1D-1 0.00000 0.05866 48 1D+2 0.00000 0.00000 0.01415 49 1D-2 0.00000 0.00000 0.00000 0.07360 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87850 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.72651 52 1PY 0.00000 1.83956 53 1PZ 0.00000 0.00000 1.47969 54 19 O 1S 0.00000 0.00000 0.00000 1.87841 55 1PX 0.00000 0.00000 0.00000 0.00000 1.72633 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.83948 57 1PZ 0.00000 1.47989 Gross orbital populations: 1 1 1 C 1S 1.08286 2 1PX 0.92099 3 1PY 0.94869 4 1PZ 1.00443 5 2 C 1S 1.08286 6 1PX 0.92099 7 1PY 0.94869 8 1PZ 1.00443 9 3 C 1S 1.10634 10 1PX 0.97272 11 1PY 1.07362 12 1PZ 1.01697 13 4 C 1S 1.10575 14 1PX 1.03959 15 1PY 0.99563 16 1PZ 0.99624 17 5 C 1S 1.10575 18 1PX 1.03959 19 1PY 0.99563 20 1PZ 0.99624 21 6 C 1S 1.10634 22 1PX 0.97272 23 1PY 1.07362 24 1PZ 1.01697 25 7 H 1S 0.84247 26 8 H 1S 0.84885 27 9 H 1S 0.84885 28 10 H 1S 0.84247 29 11 C 1S 1.14666 30 1PX 1.15816 31 1PY 1.23314 32 1PZ 1.25915 33 12 H 1S 0.77289 34 13 H 1S 0.77286 35 14 C 1S 1.14666 36 1PX 1.15816 37 1PY 1.23314 38 1PZ 1.25915 39 15 H 1S 0.77286 40 16 H 1S 0.77289 41 17 S 1S 1.21566 42 1PX 0.65772 43 1PY 0.67442 44 1PZ 0.63878 45 1D 0 0.12834 46 1D+1 0.09426 47 1D-1 0.05866 48 1D+2 0.01415 49 1D-2 0.07360 50 18 O 1S 1.87850 51 1PX 1.72651 52 1PY 1.83956 53 1PZ 1.47969 54 19 O 1S 1.87841 55 1PX 1.72633 56 1PY 1.83948 57 1PZ 1.47989 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956972 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956972 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169651 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169651 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.842475 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848855 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848855 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842475 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797111 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772887 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.772861 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772861 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772887 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555580 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924259 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.924115 Mulliken charges: 1 1 C 0.043028 2 C 0.043028 3 C -0.169651 4 C -0.137211 5 C -0.137211 6 C -0.169651 7 H 0.157525 8 H 0.151145 9 H 0.151145 10 H 0.157525 11 C -0.797111 12 H 0.227113 13 H 0.227139 14 C -0.797111 15 H 0.227139 16 H 0.227113 17 S 2.444420 18 O -0.924259 19 O -0.924115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043028 2 C 0.043028 3 C -0.012125 4 C 0.013934 5 C 0.013934 6 C -0.012125 11 C -0.342860 14 C -0.342860 17 S 2.444420 18 O -0.924259 19 O -0.924115 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5822 Y= 0.0000 Z= 0.0021 Tot= 5.5822 N-N= 3.409535970182D+02 E-N=-6.097492012579D+02 KE=-3.445633158298D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177931 -1.007988 2 O -1.119350 -1.081506 3 O -1.044699 -0.846544 4 O -1.031758 -0.985981 5 O -0.998161 -1.003175 6 O -0.914635 -0.917604 7 O -0.892811 -0.861527 8 O -0.793108 -0.778425 9 O -0.760581 -0.732013 10 O -0.722768 -0.650947 11 O -0.645348 -0.624183 12 O -0.598435 -0.585353 13 O -0.595742 -0.562588 14 O -0.595345 -0.506912 15 O -0.555592 -0.499050 16 O -0.548558 -0.543573 17 O -0.539018 -0.473645 18 O -0.534128 -0.487103 19 O -0.523544 -0.436748 20 O -0.522522 -0.393912 21 O -0.480350 -0.458391 22 O -0.476080 -0.442094 23 O -0.459286 -0.434135 24 O -0.433021 -0.302708 25 O -0.428159 -0.264089 26 O -0.421127 -0.258113 27 O -0.406535 -0.303774 28 O -0.372863 -0.395687 29 O -0.361020 -0.390397 30 V -0.007552 -0.287261 31 V -0.007473 -0.285220 32 V 0.024092 -0.191583 33 V 0.076914 -0.243508 34 V 0.096674 -0.192242 35 V 0.107086 -0.157887 36 V 0.122457 -0.172061 37 V 0.133577 -0.123951 38 V 0.138747 -0.114761 39 V 0.145589 -0.223728 40 V 0.159391 -0.193466 41 V 0.162823 -0.175591 42 V 0.164762 -0.183517 43 V 0.169621 -0.270385 44 V 0.172263 -0.200697 45 V 0.177261 -0.212090 46 V 0.187928 -0.248189 47 V 0.197848 -0.259573 48 V 0.204114 -0.266051 49 V 0.206694 -0.257915 50 V 0.209459 -0.234427 51 V 0.211512 -0.228983 52 V 0.214946 -0.200665 53 V 0.322221 -0.117598 54 V 0.327311 -0.116749 55 V 0.329605 -0.111707 56 V 0.345355 -0.076459 57 V 0.362048 -0.039394 Total kinetic energy from orbitals=-3.445633158298D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RPM6|ZDO|C8H8O2S1|AC4515|09-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,0.7450820908,-0.7096374566,-0.08 21404471|C,0.7451595914,0.7095501477,-0.0821905109|C,1.9463767983,1.40 88542024,-0.1775466922|C,3.1512452168,0.6977113397,-0.2731740239|C,3.1 511689921,-0.6980749218,-0.2731249169|C,1.9462229021,-1.4090794383,-0. 1774473781|H,1.9517548812,2.4972685878,-0.1779858166|H,4.0918347979,1. 2422644892,-0.3479340136|H,4.0916991008,-1.2427360465,-0.3478464868|H, 1.9514820993,-2.4974944084,-0.1778097289|C,-0.5967838644,1.3495381361, 0.0243682312|H,-0.6605984895,2.0190307801,0.9073143732|H,-0.7993773968 ,2.0189262782,-0.8375389458|C,-0.5969312097,-1.3494713687,0.0244634701 |H,-0.7995978328,-2.0188980975,-0.8373965756|H,-0.6608189245,-2.018894 7014,0.9074568973|S,-1.7531748181,0.00009976,0.1162089448|O,-2.5848373 533,0.0001034132,-1.0673518756|O,-2.3880305817,0.0001803048,1.41577349 53||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1016452|RMSD=4.162e-009|R MSF=2.482e-005|Dipole=2.1893757,-0.0001256,-0.172973|PG=C01 [X(C8H8O2S 1)]||@ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 11:49:39 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\opt product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7450820908,-0.7096374566,-0.0821404471 C,0,0.7451595914,0.7095501477,-0.0821905109 C,0,1.9463767983,1.4088542024,-0.1775466922 C,0,3.1512452168,0.6977113397,-0.2731740239 C,0,3.1511689921,-0.6980749218,-0.2731249169 C,0,1.9462229021,-1.4090794383,-0.1774473781 H,0,1.9517548812,2.4972685878,-0.1779858166 H,0,4.0918347979,1.2422644892,-0.3479340136 H,0,4.0916991008,-1.2427360465,-0.3478464868 H,0,1.9514820993,-2.4974944084,-0.1778097289 C,0,-0.5967838644,1.3495381361,0.0243682312 H,0,-0.6605984895,2.0190307801,0.9073143732 H,0,-0.7993773968,2.0189262782,-0.8375389458 C,0,-0.5969312097,-1.3494713687,0.0244634701 H,0,-0.7995978328,-2.0188980975,-0.8373965756 H,0,-0.6608189245,-2.0188947014,0.9074568973 S,0,-1.7531748181,0.00009976,0.1162089448 O,0,-2.5848373533,0.0001034132,-1.0673518756 O,0,-2.3880305817,0.0001803048,1.4157734953 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4023 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.11 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.7795 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.11 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.1099 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.7795 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4465 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4463 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1315 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 115.4238 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 124.4447 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1315 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 115.4238 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 124.4447 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4004 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.4122 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.1874 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4682 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.5381 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 119.9938 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4682 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9938 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.5381 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4004 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.4122 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.1874 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 111.5692 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 111.5769 calculate D2E/DX2 analytically ! ! A21 A(2,11,17) 105.2566 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 104.0913 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 112.2716 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 112.2587 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 111.5769 calculate D2E/DX2 analytically ! ! A26 A(1,14,16) 111.5692 calculate D2E/DX2 analytically ! ! A27 A(1,14,17) 105.2566 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 104.0913 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 112.2587 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 112.2716 calculate D2E/DX2 analytically ! ! A31 A(11,17,14) 98.6392 calculate D2E/DX2 analytically ! ! A32 A(11,17,18) 109.3527 calculate D2E/DX2 analytically ! ! A33 A(11,17,19) 109.364 calculate D2E/DX2 analytically ! ! A34 A(14,17,18) 109.3527 calculate D2E/DX2 analytically ! ! A35 A(14,17,19) 109.364 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 118.869 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -179.9968 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 179.9968 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0012 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9987 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) -179.9977 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,10) 0.0022 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,15) 122.0121 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,16) -122.0206 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,17) 0.0014 calculate D2E/DX2 analytically ! ! D12 D(6,1,14,15) -57.9912 calculate D2E/DX2 analytically ! ! D13 D(6,1,14,16) 57.976 calculate D2E/DX2 analytically ! ! D14 D(6,1,14,17) 179.9981 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0012 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.9987 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) 179.9977 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,7) -0.0022 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,12) 122.0206 calculate D2E/DX2 analytically ! ! D20 D(1,2,11,13) -122.0121 calculate D2E/DX2 analytically ! ! D21 D(1,2,11,17) -0.0014 calculate D2E/DX2 analytically ! ! D22 D(3,2,11,12) -57.976 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,13) 57.9912 calculate D2E/DX2 analytically ! ! D24 D(3,2,11,17) -179.9981 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0012 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 179.9944 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 179.9987 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.0058 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.9955 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -179.9955 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0012 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.9987 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.9944 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0057 calculate D2E/DX2 analytically ! ! D37 D(2,11,17,14) 0.002 calculate D2E/DX2 analytically ! ! D38 D(2,11,17,18) -114.1164 calculate D2E/DX2 analytically ! ! D39 D(2,11,17,19) 114.1365 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,14) -121.5641 calculate D2E/DX2 analytically ! ! D41 D(12,11,17,18) 124.3176 calculate D2E/DX2 analytically ! ! D42 D(12,11,17,19) -7.4296 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,14) 121.5701 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,18) 7.4517 calculate D2E/DX2 analytically ! ! D45 D(13,11,17,19) -124.2954 calculate D2E/DX2 analytically ! ! D46 D(1,14,17,11) -0.002 calculate D2E/DX2 analytically ! ! D47 D(1,14,17,18) 114.1164 calculate D2E/DX2 analytically ! ! D48 D(1,14,17,19) -114.1365 calculate D2E/DX2 analytically ! ! D49 D(15,14,17,11) -121.5701 calculate D2E/DX2 analytically ! ! D50 D(15,14,17,18) -7.4517 calculate D2E/DX2 analytically ! ! D51 D(15,14,17,19) 124.2954 calculate D2E/DX2 analytically ! ! D52 D(16,14,17,11) 121.5641 calculate D2E/DX2 analytically ! ! D53 D(16,14,17,18) -124.3176 calculate D2E/DX2 analytically ! ! D54 D(16,14,17,19) 7.4296 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745082 -0.709637 -0.082140 2 6 0 0.745160 0.709550 -0.082191 3 6 0 1.946377 1.408854 -0.177547 4 6 0 3.151245 0.697711 -0.273174 5 6 0 3.151169 -0.698075 -0.273125 6 6 0 1.946223 -1.409079 -0.177447 7 1 0 1.951755 2.497269 -0.177986 8 1 0 4.091835 1.242264 -0.347934 9 1 0 4.091699 -1.242736 -0.347846 10 1 0 1.951482 -2.497494 -0.177810 11 6 0 -0.596784 1.349538 0.024368 12 1 0 -0.660598 2.019031 0.907314 13 1 0 -0.799377 2.018926 -0.837539 14 6 0 -0.596931 -1.349471 0.024463 15 1 0 -0.799598 -2.018898 -0.837397 16 1 0 -0.660819 -2.018895 0.907457 17 16 0 -1.753175 0.000100 0.116209 18 8 0 -2.584837 0.000103 -1.067352 19 8 0 -2.388031 0.000180 1.415773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437256 1.393213 0.000000 4 C 2.794055 2.413682 1.402347 0.000000 5 C 2.413682 2.794055 2.428952 1.395786 0.000000 6 C 1.393213 2.437256 2.817934 2.428952 1.402347 7 H 3.427753 2.158932 1.088428 2.164773 3.414362 8 H 3.883468 3.399212 2.158651 1.089420 2.157630 9 H 3.399212 3.883468 3.415017 2.157630 1.089420 10 H 2.158932 3.427753 3.906352 3.414362 2.164773 11 C 2.460112 1.490554 2.551853 3.815905 4.281165 12 H 3.224994 2.161022 2.888868 4.203521 4.827595 13 H 3.225065 2.161160 2.889108 4.203753 4.827782 14 C 1.490554 2.460112 3.757337 4.281165 3.815905 15 H 2.161160 3.225065 4.441313 4.827782 4.203752 16 H 2.161022 3.224994 4.441190 4.827595 4.203521 17 S 2.604680 2.604680 3.969580 4.969066 4.969066 18 O 3.544395 3.544395 4.827860 5.832668 5.832668 19 O 3.544571 3.544571 4.828055 5.832895 5.832896 6 7 8 9 10 6 C 0.000000 7 H 3.906352 0.000000 8 H 3.415017 2.486737 0.000000 9 H 2.158651 4.312290 2.485001 0.000000 10 H 1.088428 4.994763 4.312290 2.486737 0.000000 11 C 3.757337 2.802371 4.704600 5.370317 4.618895 12 H 4.441190 2.868968 4.976408 5.899058 5.329114 13 H 4.441313 2.869242 4.976633 5.899226 5.329214 14 C 2.551853 4.618895 5.370317 4.704600 2.802371 15 H 2.889108 5.329214 5.899226 4.976633 2.869242 16 H 2.888868 5.329114 5.899058 4.976408 2.868968 17 S 3.969580 4.477601 5.993541 5.993541 4.477601 18 O 4.827860 5.254282 6.829237 6.829237 5.254282 19 O 4.828055 5.254451 6.829502 6.829502 5.254451 11 12 13 14 15 11 C 0.000000 12 H 1.109904 0.000000 13 H 1.109959 1.750364 0.000000 14 C 2.699010 3.482856 3.482834 0.000000 15 H 3.482834 4.400932 4.037824 1.109959 0.000000 16 H 3.482856 4.037925 4.400933 1.109904 1.750364 17 S 1.779511 2.428097 2.427967 1.779511 2.427967 18 O 2.639163 3.417319 2.704871 2.639163 2.704871 19 O 2.639193 2.705237 3.417100 2.639193 3.417100 16 17 18 19 16 H 0.000000 17 S 2.428097 0.000000 18 O 3.417319 1.446540 0.000000 19 O 2.705237 1.446344 2.490912 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 0.698654 -0.709594 0.000000 2 6 0 0.698654 0.709594 0.000000 3 6 0 1.903610 1.408967 0.000013 4 6 0 3.112308 0.697893 0.000001 5 6 0 3.112308 -0.697893 0.000001 6 6 0 1.903610 -1.408967 0.000013 7 1 0 1.908943 2.497382 0.000034 8 1 0 4.055832 1.242500 -0.000082 9 1 0 4.055833 -1.242500 -0.000082 10 1 0 1.908943 -2.497381 0.000034 11 6 0 -0.647551 1.349505 0.000061 12 1 0 -0.781068 2.018963 0.875210 13 1 0 -0.781347 2.018912 -0.875153 14 6 0 -0.647550 -1.349505 0.000061 15 1 0 -0.781347 -2.018912 -0.875153 16 1 0 -0.781068 -2.018963 0.875210 17 16 0 -1.807505 0.000000 0.000071 18 8 0 -2.542909 0.000000 -1.245585 19 8 0 -2.543201 0.000000 1.245327 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275187 0.6758339 0.5999858 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.320264055849 -1.340937945886 0.000000897309 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 1.320264052311 1.340937963127 0.000000815811 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 3.597301021976 2.662561428185 0.000024612349 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 5.881409232313 1.318826895019 0.000001441158 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 5.881409251526 -1.318826884890 0.000001273750 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 3.597301021694 -2.662561424630 0.000024598468 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 3.607380209287 4.719367115567 0.000064940373 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 7.664412647865 2.347985261714 -0.000155674837 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 7.664412686701 -2.347985200832 -0.000155785463 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 3.607380196426 -4.719367065842 0.000065017774 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 C11 Shell 11 SP 6 bf 29 - 32 -1.223693107493 2.550194396488 0.000115941992 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 33 - 33 -1.476004401149 3.815286743753 1.653907735470 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 34 - 34 -1.476532482912 3.815191158470 -1.653800041053 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 C14 Shell 14 SP 6 bf 35 - 38 -1.223693019440 -2.550194408477 0.000116155723 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -1.476532337824 -3.815191100348 -1.653799930313 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -1.476004266232 -3.815286577310 1.653908130296 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 S17 Shell 17 SPD 6 bf 41 - 49 -3.415690363582 -0.000000022815 0.000134609003 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 O18 Shell 18 SP 6 bf 50 - 53 -4.805402081066 -0.000000117692 -2.353815009644 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 O19 Shell 19 SP 6 bf 54 - 57 -4.805953104841 0.000000107225 2.353327190188 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 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 340.9535970182 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:\3rd year\Transition States\Ex 3\Chelotropic\opt product.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) = -0.101645179231 A.U. after 2 cycles NFock= 1 Conv=0.71D-09 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 26 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 1 1 C 1S 0.19731 0.37296 -0.00066 -0.23068 -0.28944 2 1PX -0.06148 0.09871 0.00070 0.17684 -0.02740 3 1PY 0.04082 0.06813 -0.00014 -0.04605 0.20382 4 1PZ 0.00001 0.00000 0.01281 -0.00005 -0.00001 5 2 C 1S 0.19731 0.37296 -0.00066 -0.23068 0.28944 6 1PX -0.06148 0.09871 0.00070 0.17684 0.02740 7 1PY -0.04082 -0.06813 0.00014 0.04605 0.20382 8 1PZ 0.00001 0.00000 0.01281 -0.00005 0.00001 9 3 C 1S 0.06679 0.33436 0.00061 0.13764 0.38405 10 1PX -0.03216 -0.01606 0.00048 0.14982 -0.05676 11 1PY -0.02940 -0.13000 -0.00022 -0.04886 -0.00718 12 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 13 4 C 1S 0.03570 0.31604 0.00130 0.35826 0.15496 14 1PX -0.02234 -0.11103 -0.00015 -0.02775 -0.07835 15 1PY -0.00805 -0.06032 -0.00026 -0.07518 0.11341 16 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 17 5 C 1S 0.03570 0.31604 0.00130 0.35826 -0.15496 18 1PX -0.02234 -0.11103 -0.00015 -0.02775 0.07835 19 1PY 0.00805 0.06032 0.00026 0.07518 0.11341 20 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 21 6 C 1S 0.06679 0.33436 0.00061 0.13764 -0.38405 22 1PX -0.03216 -0.01606 0.00048 0.14982 0.05676 23 1PY 0.02940 0.13000 0.00022 0.04886 -0.00718 24 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 25 7 H 1S 0.01993 0.09570 0.00017 0.03826 0.17243 26 8 H 1S 0.00704 0.08881 0.00047 0.13348 0.06549 27 9 H 1S 0.00704 0.08881 0.00047 0.13348 -0.06549 28 10 H 1S 0.01993 0.09570 0.00017 0.03826 -0.17243 29 11 C 1S 0.24859 0.08742 -0.00107 -0.28034 0.30510 30 1PX -0.03784 0.09860 -0.00015 -0.07437 0.07720 31 1PY -0.10562 -0.02277 0.00028 0.06471 0.02097 32 1PZ 0.00002 -0.00002 0.05006 -0.00018 0.00000 33 12 H 1S 0.08550 0.02940 0.02068 -0.09927 0.13856 34 13 H 1S 0.08549 0.02940 -0.02145 -0.09911 0.13854 35 14 C 1S 0.24859 0.08742 -0.00107 -0.28034 -0.30510 36 1PX -0.03784 0.09860 -0.00015 -0.07437 -0.07720 37 1PY 0.10562 0.02277 -0.00028 -0.06471 0.02097 38 1PZ 0.00002 -0.00002 0.05006 -0.00018 0.00000 39 15 H 1S 0.08549 0.02940 -0.02145 -0.09911 -0.13854 40 16 H 1S 0.08550 0.02940 0.02068 -0.09927 -0.13856 41 17 S 1S 0.62022 -0.17516 -0.00023 0.05211 0.00000 42 1PX -0.05321 0.13033 -0.00088 -0.25446 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.12056 44 1PZ 0.00023 -0.00021 0.45512 -0.00155 0.00000 45 1D 0 0.04020 -0.02980 0.00013 0.04991 0.00000 46 1D+1 -0.00008 0.00006 -0.09997 0.00032 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.01767 -0.00610 0.00005 0.01160 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.01982 50 18 O 1S 0.32630 -0.17509 -0.58656 0.25195 0.00000 51 1PX 0.12027 -0.03547 -0.13609 0.01123 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.02788 53 1PZ 0.20512 -0.09343 -0.15655 0.10016 0.00000 54 19 O 1S 0.32688 -0.17564 0.58782 0.24796 0.00000 55 1PX 0.12048 -0.03563 0.13606 0.01033 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.02789 57 1PZ -0.20528 0.09359 -0.15686 -0.09912 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 1 1 C 1S -0.05263 -0.22495 0.20015 0.24559 -0.06336 2 1PX 0.17187 -0.19152 -0.07531 0.09794 0.11082 3 1PY 0.03516 -0.05678 0.31934 -0.15748 0.09852 4 1PZ -0.00001 0.00001 -0.00001 0.00000 -0.00001 5 2 C 1S 0.05263 -0.22495 0.20015 -0.24559 -0.06336 6 1PX -0.17187 -0.19152 -0.07531 -0.09794 0.11082 7 1PY 0.03516 0.05678 -0.31934 -0.15748 -0.09852 8 1PZ 0.00001 0.00001 -0.00001 0.00000 -0.00001 9 3 C 1S -0.29562 -0.16074 -0.30736 -0.07734 0.08780 10 1PX -0.13202 0.17529 -0.02059 0.32334 0.06184 11 1PY 0.00996 0.02236 -0.18922 0.00583 -0.02923 12 1PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 13 4 C 1S -0.24115 0.32270 0.09273 0.28161 -0.06362 14 1PX 0.06918 0.14486 0.11907 0.05310 -0.14104 15 1PY -0.16977 -0.12247 -0.19274 0.18931 0.07427 16 1PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 17 5 C 1S 0.24115 0.32270 0.09273 -0.28161 -0.06362 18 1PX -0.06918 0.14486 0.11907 -0.05310 -0.14104 19 1PY -0.16977 0.12247 0.19274 0.18931 -0.07427 20 1PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 21 6 C 1S 0.29562 -0.16074 -0.30736 0.07734 0.08780 22 1PX 0.13202 0.17529 -0.02059 -0.32334 0.06184 23 1PY 0.00996 -0.02236 0.18922 0.00583 0.02923 24 1PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 25 7 H 1S -0.12763 -0.05764 -0.25066 -0.02971 0.02039 26 8 H 1S -0.12169 0.18156 0.04466 0.21187 -0.08173 27 9 H 1S 0.12169 0.18156 0.04466 -0.21187 -0.08173 28 10 H 1S 0.12763 -0.05764 -0.25066 0.02971 0.02039 29 11 C 1S 0.38425 0.24470 -0.16189 0.17555 -0.14976 30 1PX -0.02044 -0.09926 0.06434 -0.20999 -0.18813 31 1PY 0.02815 -0.01702 -0.16500 0.04846 -0.22168 32 1PZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 33 12 H 1S 0.17969 0.10675 -0.13436 0.11077 -0.13515 34 13 H 1S 0.17968 0.10674 -0.13433 0.11079 -0.13510 35 14 C 1S -0.38425 0.24470 -0.16189 -0.17555 -0.14976 36 1PX 0.02044 -0.09926 0.06434 0.20999 -0.18813 37 1PY 0.02815 0.01702 0.16500 0.04846 0.22168 38 1PZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 39 15 H 1S -0.17968 0.10674 -0.13433 -0.11079 -0.13510 40 16 H 1S -0.17969 0.10675 -0.13436 -0.11077 -0.13515 41 17 S 1S 0.00000 0.12757 -0.02473 0.00000 0.39206 42 1PX 0.00000 0.20992 -0.00847 0.00000 0.12891 43 1PY 0.20758 0.00000 0.00000 0.21007 0.00000 44 1PZ 0.00000 0.00009 -0.00001 0.00000 0.00002 45 1D 0 0.00000 -0.04122 0.00724 0.00000 -0.01806 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00001 47 1D-1 0.00000 0.00000 0.00000 0.00001 0.00000 48 1D+2 0.00000 -0.02025 0.01689 0.00000 -0.00974 49 1D-2 0.03248 0.00000 0.00000 0.02235 0.00000 50 18 O 1S 0.00000 -0.22342 0.05096 0.00000 -0.38922 51 1PX 0.00000 0.03442 -0.00709 0.00000 0.13474 52 1PY 0.05629 0.00000 0.00000 0.08293 0.00000 53 1PZ 0.00000 -0.03050 -0.00386 0.00000 0.16289 54 19 O 1S 0.00000 -0.22323 0.05095 0.00000 -0.38922 55 1PX 0.00000 0.03447 -0.00710 0.00000 0.13486 56 1PY 0.05631 0.00000 0.00000 0.08297 0.00000 57 1PZ 0.00000 0.03047 0.00386 0.00000 -0.16292 11 12 13 14 15 O O O O O Eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 1 1 C 1S 0.06703 -0.18957 0.00001 -0.09026 0.10920 2 1PX -0.20887 0.16464 0.00004 -0.14147 0.15260 3 1PY 0.02675 0.08512 -0.00005 0.17984 -0.01107 4 1PZ 0.00000 -0.00001 0.27423 0.00007 -0.00014 5 2 C 1S 0.06703 0.18957 0.00001 -0.09026 -0.10920 6 1PX -0.20887 -0.16464 0.00004 -0.14147 -0.15260 7 1PY -0.02675 0.08512 0.00005 -0.17984 -0.01107 8 1PZ 0.00000 0.00001 0.27423 0.00007 0.00014 9 3 C 1S 0.07110 -0.18958 -0.00001 0.02935 -0.02305 10 1PX 0.06022 0.00754 -0.00008 0.33086 0.04597 11 1PY 0.29968 -0.21579 0.00001 -0.06104 0.37273 12 1PZ 0.00000 0.00000 0.14016 0.00004 0.00008 13 4 C 1S 0.02046 0.19510 0.00000 -0.00061 -0.05042 14 1PX 0.23822 0.16058 0.00007 -0.31850 0.12781 15 1PY 0.24113 0.10136 -0.00005 0.15399 0.00228 16 1PZ -0.00002 -0.00001 0.08117 0.00004 0.00002 17 5 C 1S 0.02046 -0.19510 0.00000 -0.00061 0.05042 18 1PX 0.23822 -0.16058 0.00007 -0.31850 -0.12781 19 1PY -0.24113 0.10136 0.00005 -0.15399 0.00228 20 1PZ -0.00002 0.00001 0.08117 0.00004 -0.00002 21 6 C 1S 0.07110 0.18958 -0.00001 0.02935 0.02305 22 1PX 0.06022 -0.00754 -0.00008 0.33086 -0.04597 23 1PY -0.29968 -0.21579 -0.00001 0.06104 0.37273 24 1PZ 0.00000 0.00000 0.14016 0.00004 -0.00008 25 7 H 1S 0.22663 -0.24504 0.00000 -0.02681 0.25638 26 8 H 1S 0.22355 0.22920 0.00002 -0.13612 0.05306 27 9 H 1S 0.22355 -0.22920 0.00002 -0.13612 -0.05306 28 10 H 1S 0.22663 0.24504 0.00000 -0.02681 -0.25638 29 11 C 1S -0.09139 0.03116 -0.00004 0.05939 0.02787 30 1PX 0.15539 0.31265 0.00006 -0.07525 0.16513 31 1PY -0.23936 -0.08008 0.00000 -0.12271 0.22398 32 1PZ -0.00002 0.00004 0.45639 0.00011 0.00058 33 12 H 1S -0.14227 -0.04331 0.22777 -0.01226 0.09002 34 13 H 1S -0.14226 -0.04339 -0.22782 -0.01234 0.08937 35 14 C 1S -0.09139 -0.03116 -0.00004 0.05939 -0.02787 36 1PX 0.15539 -0.31265 0.00006 -0.07525 -0.16513 37 1PY 0.23936 -0.08008 0.00000 0.12271 0.22398 38 1PZ -0.00002 -0.00004 0.45639 0.00011 -0.00058 39 15 H 1S -0.14226 0.04339 -0.22782 -0.01234 -0.08937 40 16 H 1S -0.14227 0.04331 0.22777 -0.01226 -0.09002 41 17 S 1S -0.00400 0.00000 0.00004 -0.09694 0.00000 42 1PX 0.05859 0.00000 -0.00002 0.22274 0.00000 43 1PY 0.00000 -0.22148 0.00000 0.00000 -0.34348 44 1PZ 0.00000 0.00000 0.16705 0.00007 0.00000 45 1D 0 0.00334 0.00000 0.00002 -0.01831 0.00000 46 1D+1 0.00000 0.00000 0.02438 0.00002 0.00000 47 1D-1 0.00000 -0.00001 0.00000 0.00000 0.00002 48 1D+2 0.02079 0.00000 0.00000 -0.01945 0.00000 49 1D-2 0.00000 0.00580 0.00000 0.00000 -0.00293 50 18 O 1S 0.04988 0.00000 0.18784 0.21680 0.00000 51 1PX 0.00500 0.00000 -0.17023 -0.00458 0.00000 52 1PY 0.00000 -0.16429 0.00000 0.00000 -0.28695 53 1PZ -0.03615 0.00000 -0.08915 -0.28208 0.00000 54 19 O 1S 0.04988 0.00000 -0.18790 0.21678 0.00000 55 1PX 0.00499 0.00000 0.17036 -0.00458 0.00000 56 1PY 0.00000 -0.16441 0.00000 0.00000 -0.28705 57 1PZ 0.03616 0.00000 -0.08919 0.28220 0.00000 16 17 18 19 20 O O O O O Eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 1 1 C 1S -0.00007 0.06410 0.05013 -0.00463 0.00001 2 1PX -0.00023 0.02988 -0.20993 -0.29196 0.00127 3 1PY -0.00001 0.31987 -0.02290 -0.10465 0.00043 4 1PZ -0.12908 0.00003 0.00004 0.00085 0.19564 5 2 C 1S 0.00007 0.06410 -0.05013 -0.00463 0.00001 6 1PX 0.00023 0.02988 0.20993 -0.29196 0.00127 7 1PY -0.00001 -0.31987 -0.02290 0.10465 -0.00043 8 1PZ 0.12908 0.00003 -0.00004 0.00085 0.19564 9 3 C 1S 0.00004 -0.03625 0.03194 -0.01222 0.00006 10 1PX -0.00003 0.17986 0.01608 0.17068 -0.00077 11 1PY -0.00045 -0.05042 -0.28756 0.01822 -0.00006 12 1PZ 0.07018 0.00001 -0.00002 0.00070 0.15907 13 4 C 1S 0.00004 -0.02235 0.01819 0.04700 -0.00020 14 1PX -0.00020 0.05560 -0.16792 -0.23341 0.00101 15 1PY -0.00001 0.36921 -0.01431 -0.09813 0.00037 16 1PZ 0.02318 0.00000 0.00000 0.00062 0.13629 17 5 C 1S -0.00004 -0.02235 -0.01819 0.04700 -0.00020 18 1PX 0.00020 0.05560 0.16792 -0.23341 0.00101 19 1PY -0.00001 -0.36921 -0.01431 0.09813 -0.00037 20 1PZ -0.02318 0.00000 0.00000 0.00062 0.13629 21 6 C 1S -0.00004 -0.03625 -0.03194 -0.01222 0.00006 22 1PX 0.00003 0.17986 -0.01608 0.17068 -0.00077 23 1PY -0.00045 0.05042 -0.28756 -0.01822 0.00006 24 1PZ -0.07018 0.00001 0.00002 0.00070 0.15907 25 7 H 1S -0.00030 -0.05151 -0.18785 0.00673 -0.00001 26 8 H 1S -0.00011 0.15842 -0.10310 -0.16168 0.00068 27 9 H 1S 0.00011 0.15842 0.10310 -0.16168 0.00068 28 10 H 1S 0.00030 -0.05151 0.18785 0.00673 -0.00001 29 11 C 1S -0.00004 0.01614 -0.00615 0.00749 -0.00003 30 1PX -0.00018 -0.07259 -0.07531 0.32531 -0.00142 31 1PY -0.00010 0.25191 0.39951 -0.02057 0.00003 32 1PZ 0.54825 0.00006 -0.00013 0.00048 0.11770 33 12 H 1S 0.28837 0.11611 0.16301 -0.03490 0.06248 34 13 H 1S -0.28847 0.11604 0.16314 -0.03545 -0.06222 35 14 C 1S 0.00004 0.01614 0.00615 0.00749 -0.00003 36 1PX 0.00018 -0.07259 0.07531 0.32531 -0.00142 37 1PY -0.00010 -0.25191 0.39951 0.02057 -0.00003 38 1PZ -0.54825 0.00006 0.00013 0.00048 0.11770 39 15 H 1S 0.28847 0.11604 -0.16314 -0.03545 -0.06222 40 16 H 1S -0.28837 0.11611 -0.16301 -0.03490 0.06248 41 17 S 1S 0.00000 -0.04908 0.00000 -0.03812 0.00024 42 1PX 0.00000 -0.23322 0.00000 -0.26959 0.00115 43 1PY 0.00031 0.00000 -0.24891 0.00000 0.00000 44 1PZ 0.00000 -0.00005 0.00000 -0.00125 -0.27787 45 1D 0 0.00000 -0.01455 0.00000 -0.01377 0.00004 46 1D+1 0.00000 -0.00001 0.00000 0.00037 0.09794 47 1D-1 0.05496 0.00000 -0.00005 0.00000 0.00000 48 1D+2 0.00000 0.01248 0.00000 0.06502 -0.00028 49 1D-2 -0.00002 0.00000 -0.01818 0.00000 0.00000 50 18 O 1S 0.00000 -0.09322 0.00000 -0.11296 -0.28082 51 1PX 0.00000 -0.11910 0.00000 -0.16548 0.35054 52 1PY -0.09678 0.00000 -0.21108 0.00000 0.00000 53 1PZ 0.00000 0.20344 0.00000 0.30678 0.38763 54 19 O 1S 0.00000 -0.09321 0.00000 -0.11059 0.28173 55 1PX 0.00000 -0.11919 0.00000 -0.16856 -0.34946 56 1PY 0.09735 0.00000 -0.21139 0.00000 0.00000 57 1PZ 0.00000 -0.20360 0.00000 -0.30383 0.39004 21 22 23 24 25 O O O O O Eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 1 1 C 1S 0.00001 -0.02307 0.00234 0.03059 0.00002 2 1PX 0.00001 -0.24319 -0.01029 -0.07816 0.00021 3 1PY 0.00007 0.04761 0.34004 0.10445 0.00002 4 1PZ 0.22555 0.00002 -0.00005 -0.00006 0.03682 5 2 C 1S 0.00001 0.02307 0.00234 0.03059 -0.00002 6 1PX 0.00001 0.24319 -0.01029 -0.07816 -0.00021 7 1PY -0.00007 0.04761 -0.34004 -0.10445 0.00002 8 1PZ 0.22555 -0.00002 -0.00005 -0.00006 -0.03682 9 3 C 1S 0.00000 -0.05071 0.00880 -0.02634 -0.00004 10 1PX -0.00001 -0.32611 0.00289 0.07410 0.00024 11 1PY 0.00005 0.04549 0.32649 0.07723 0.00001 12 1PZ 0.35372 -0.00002 -0.00006 0.00007 -0.03925 13 4 C 1S 0.00000 0.02942 -0.00520 0.01046 0.00001 14 1PX 0.00004 0.37819 0.00190 -0.03706 -0.00019 15 1PY -0.00003 0.00906 -0.33549 -0.04766 0.00001 16 1PZ 0.42137 -0.00003 -0.00007 0.00017 -0.01649 17 5 C 1S 0.00000 -0.02942 -0.00520 0.01046 -0.00001 18 1PX 0.00004 -0.37819 0.00190 -0.03706 0.00019 19 1PY 0.00003 0.00906 0.33549 0.04766 0.00001 20 1PZ 0.42137 0.00003 -0.00007 0.00017 0.01649 21 6 C 1S 0.00000 0.05071 0.00880 -0.02634 0.00004 22 1PX -0.00001 0.32611 0.00289 0.07410 -0.00024 23 1PY -0.00005 0.04549 -0.32649 -0.07723 0.00001 24 1PZ 0.35372 0.00002 -0.00006 0.00007 0.03925 25 7 H 1S 0.00005 0.00747 0.27904 0.05413 -0.00001 26 8 H 1S -0.00001 0.28644 -0.14175 -0.04235 -0.00014 27 9 H 1S -0.00001 -0.28644 -0.14175 -0.04235 0.00014 28 10 H 1S 0.00005 -0.00747 0.27904 0.05413 0.00001 29 11 C 1S 0.00000 -0.10320 -0.01160 -0.08328 -0.00013 30 1PX -0.00006 -0.13223 -0.18531 0.17076 0.00052 31 1PY 0.00003 0.19965 0.07462 0.21655 0.00043 32 1PZ -0.25490 -0.00001 0.00007 -0.00018 -0.07450 33 12 H 1S -0.14551 0.04567 0.04634 0.04294 -0.03915 34 13 H 1S 0.14555 0.04569 0.04628 0.04311 0.03930 35 14 C 1S 0.00000 0.10320 -0.01160 -0.08328 0.00013 36 1PX -0.00006 0.13223 -0.18531 0.17076 -0.00052 37 1PY -0.00003 0.19965 -0.07462 -0.21655 0.00043 38 1PZ -0.25490 0.00001 0.00007 -0.00018 0.07450 39 15 H 1S 0.14555 -0.04569 0.04628 0.04311 -0.03930 40 16 H 1S -0.14551 -0.04567 0.04634 0.04294 0.03915 41 17 S 1S -0.00004 0.00000 -0.01834 -0.07449 0.00000 42 1PX 0.00001 0.00000 -0.03595 -0.04606 0.00000 43 1PY 0.00000 0.05177 0.00000 0.00000 -0.00021 44 1PZ 0.04427 0.00000 0.00001 0.00009 0.00000 45 1D 0 -0.00002 0.00000 -0.05198 0.23162 0.00000 46 1D+1 -0.06652 0.00000 -0.00001 0.00033 0.00000 47 1D-1 0.00000 0.00005 0.00000 0.00000 0.16218 48 1D+2 0.00000 0.00000 -0.00417 -0.02429 0.00000 49 1D-2 0.00000 -0.05298 0.00000 0.00000 -0.00027 50 18 O 1S 0.05532 0.00000 0.00566 -0.04893 0.00000 51 1PX -0.04766 0.00000 -0.14178 0.58263 0.00000 52 1PY 0.00000 0.16133 0.00000 0.00000 -0.68877 53 1PZ -0.17497 0.00000 0.01925 -0.02429 0.00000 54 19 O 1S -0.05530 0.00000 0.00563 -0.04881 0.00000 55 1PX 0.04773 0.00000 -0.14191 0.58481 0.00000 56 1PY 0.00000 0.16168 0.00000 0.00000 0.68971 57 1PZ -0.17488 0.00000 -0.01949 0.02687 0.00000 26 27 28 29 30 O O O O V Eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 -0.00755 1 1 C 1S 0.00005 0.00528 0.00000 0.00000 0.00001 2 1PX -0.00012 0.10768 -0.00001 -0.00001 0.00000 3 1PY 0.00018 0.02018 0.00000 0.00001 -0.00001 4 1PZ 0.03080 -0.00004 -0.27694 0.49197 -0.50176 5 2 C 1S 0.00005 -0.00528 0.00000 0.00000 -0.00001 6 1PX -0.00012 -0.10768 0.00001 -0.00001 0.00000 7 1PY -0.00018 0.02018 0.00000 -0.00001 -0.00001 8 1PZ 0.03080 0.00004 0.27694 0.49197 0.50176 9 3 C 1S -0.00005 -0.02940 0.00000 0.00000 0.00001 10 1PX 0.00013 0.11661 -0.00001 0.00000 0.00000 11 1PY 0.00012 0.00980 -0.00001 0.00001 0.00000 12 1PZ -0.02608 0.00006 0.57348 0.04891 -0.02443 13 4 C 1S 0.00002 0.00678 0.00001 -0.00001 -0.00001 14 1PX -0.00006 -0.08316 0.00002 -0.00002 -0.00002 15 1PY -0.00007 0.00895 0.00000 -0.00002 -0.00001 16 1PZ -0.06986 0.00003 0.27749 -0.46120 -0.48832 17 5 C 1S 0.00002 -0.00678 -0.00001 -0.00001 0.00001 18 1PX -0.00006 0.08316 -0.00002 -0.00002 0.00002 19 1PY 0.00007 0.00895 0.00000 0.00002 -0.00001 20 1PZ -0.06986 -0.00003 -0.27749 -0.46120 0.48832 21 6 C 1S -0.00005 0.02940 0.00000 0.00000 -0.00001 22 1PX 0.00013 -0.11661 0.00001 0.00000 0.00000 23 1PY -0.00012 0.00980 -0.00001 -0.00001 0.00000 24 1PZ -0.02608 -0.00006 -0.57348 0.04891 0.02443 25 7 H 1S 0.00008 -0.00713 0.00000 0.00001 0.00000 26 8 H 1S -0.00006 -0.05828 0.00001 0.00000 0.00001 27 9 H 1S -0.00006 0.05828 -0.00001 0.00000 -0.00001 28 10 H 1S 0.00008 0.00713 0.00000 0.00001 0.00000 29 11 C 1S -0.00019 -0.11635 0.00000 0.00000 0.00000 30 1PX 0.00036 0.33159 -0.00001 -0.00001 0.00001 31 1PY 0.00044 0.27518 0.00001 0.00000 0.00000 32 1PZ 0.07124 0.00003 -0.09254 -0.14209 -0.02646 33 12 H 1S 0.04141 0.03853 -0.06125 -0.10100 -0.06504 34 13 H 1S -0.04125 0.03844 0.06126 0.10101 0.06505 35 14 C 1S -0.00019 0.11635 0.00000 0.00000 0.00000 36 1PX 0.00036 -0.33159 0.00001 -0.00001 -0.00001 37 1PY -0.00044 0.27518 0.00001 0.00000 0.00000 38 1PZ 0.07124 -0.00003 0.09254 -0.14209 0.02646 39 15 H 1S -0.04125 -0.03844 -0.06126 0.10101 -0.06505 40 16 H 1S 0.04141 -0.03853 0.06125 -0.10100 0.06504 41 17 S 1S -0.00018 0.00000 0.00000 -0.00002 0.00000 42 1PX 0.00002 0.00000 0.00000 -0.00002 0.00000 43 1PY 0.00000 -0.06151 -0.00001 0.00000 -0.00001 44 1PZ -0.07190 0.00000 0.00000 -0.00180 0.00000 45 1D 0 0.00049 0.00000 0.00000 0.00000 0.00000 46 1D+1 -0.14998 0.00000 0.00000 -0.00529 0.00000 47 1D-1 0.00000 -0.00020 0.00248 0.00000 -0.00265 48 1D+2 -0.00003 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 -0.17797 0.00000 0.00000 0.00000 50 18 O 1S 0.00373 0.00000 0.00000 -0.00114 0.00000 51 1PX 0.50204 0.00000 0.00000 -0.04634 0.00000 52 1PY 0.00000 0.49387 -0.03684 0.00000 -0.00378 53 1PZ -0.46985 0.00000 0.00000 0.01042 0.00000 54 19 O 1S -0.00387 0.00000 0.00000 0.00113 0.00000 55 1PX -0.49896 0.00000 0.00000 0.04632 0.00000 56 1PY 0.00000 0.49207 0.03681 0.00000 0.00378 57 1PZ -0.46961 0.00000 0.00000 0.01042 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- -0.00747 0.02409 0.07691 0.09667 0.10709 1 1 C 1S 0.00000 0.01474 0.00000 -0.17597 -0.06898 2 1PX 0.00000 0.02853 -0.00001 0.36902 0.09764 3 1PY 0.00000 0.01582 0.00000 0.13684 0.27197 4 1PZ -0.30029 0.00002 -0.38112 0.00000 -0.00002 5 2 C 1S 0.00000 0.01474 0.00000 -0.17597 0.06898 6 1PX 0.00000 0.02853 0.00001 0.36902 -0.09764 7 1PY 0.00000 -0.01582 0.00000 -0.13684 0.27197 8 1PZ -0.30028 0.00002 0.38112 0.00000 0.00002 9 3 C 1S 0.00000 -0.03429 0.00000 -0.01136 -0.07897 10 1PX 0.00000 0.04299 0.00000 0.14160 0.05515 11 1PY -0.00001 0.02110 0.00001 -0.00798 0.09421 12 1PZ 0.57126 -0.00002 -0.40339 0.00000 -0.00001 13 4 C 1S -0.00001 0.00307 0.00001 -0.06918 0.02268 14 1PX -0.00001 -0.00173 0.00002 0.10654 -0.04371 15 1PY 0.00000 0.00040 0.00001 -0.05061 0.08316 16 1PZ -0.28221 0.00001 0.42840 0.00000 0.00000 17 5 C 1S -0.00001 0.00307 -0.00001 -0.06918 -0.02268 18 1PX -0.00001 -0.00173 -0.00002 0.10654 0.04371 19 1PY 0.00000 -0.00040 0.00001 0.05061 0.08316 20 1PZ -0.28220 0.00001 -0.42840 0.00000 0.00000 21 6 C 1S 0.00000 -0.03429 0.00000 -0.01136 0.07897 22 1PX 0.00000 0.04299 0.00000 0.14160 -0.05515 23 1PY 0.00001 -0.02110 0.00001 0.00798 0.09421 24 1PZ 0.57126 -0.00002 0.40339 0.00000 0.00001 25 7 H 1S 0.00000 0.00379 0.00000 0.03638 -0.06344 26 8 H 1S 0.00001 -0.00823 -0.00001 -0.02857 -0.04416 27 9 H 1S 0.00001 -0.00823 0.00001 -0.02857 0.04416 28 10 H 1S 0.00000 0.00379 0.00000 0.03638 0.06344 29 11 C 1S -0.00001 -0.16525 0.00000 0.10617 -0.15731 30 1PX 0.00001 0.26501 0.00000 0.35819 -0.00922 31 1PY 0.00001 0.25932 0.00000 -0.12098 0.27049 32 1PZ 0.01254 -0.00004 0.01154 -0.00006 -0.00001 33 12 H 1S 0.04288 0.00469 -0.06465 0.06377 -0.11169 34 13 H 1S -0.04289 0.00469 0.06466 0.06370 -0.11171 35 14 C 1S -0.00001 -0.16525 0.00000 0.10617 0.15731 36 1PX 0.00001 0.26501 0.00000 0.35819 0.00922 37 1PY -0.00001 -0.25932 0.00000 0.12098 0.27049 38 1PZ 0.01254 -0.00004 -0.01154 -0.00006 0.00001 39 15 H 1S -0.04289 0.00469 -0.06466 0.06370 0.11171 40 16 H 1S 0.04288 0.00469 0.06465 0.06377 0.11169 41 17 S 1S 0.00003 0.61765 0.00000 -0.05182 0.00000 42 1PX 0.00001 0.04915 0.00000 0.37499 0.00000 43 1PY 0.00000 0.00000 -0.00002 0.00000 0.65057 44 1PZ -0.00396 0.00011 0.00000 -0.00006 0.00000 45 1D 0 -0.00001 -0.11836 0.00000 0.08577 0.00000 46 1D+1 -0.00265 0.00011 0.00000 -0.00008 0.00000 47 1D-1 0.00000 0.00000 0.00044 0.00000 -0.00002 48 1D+2 0.00000 -0.04899 0.00000 0.11295 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 -0.06971 50 18 O 1S -0.00066 -0.07148 0.00000 0.05830 0.00000 51 1PX -0.00181 -0.16446 0.00000 -0.03047 0.00000 52 1PY 0.00000 0.00000 -0.00147 0.00000 -0.20313 53 1PZ -0.00119 -0.31303 0.00000 0.15709 0.00000 54 19 O 1S 0.00066 -0.07155 0.00000 0.05837 0.00000 55 1PX 0.00179 -0.16465 0.00000 -0.03036 0.00000 56 1PY 0.00000 0.00000 0.00148 0.00000 -0.20318 57 1PZ -0.00116 0.31298 0.00000 -0.15712 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 0.12246 0.13358 0.13875 0.14559 0.15939 1 1 C 1S 0.17809 0.00000 -0.01707 0.39375 0.26657 2 1PX -0.23959 0.00001 -0.18461 -0.20089 0.02990 3 1PY -0.25751 0.00000 0.01438 0.41113 -0.21143 4 1PZ -0.00001 -0.02822 0.00001 0.00000 0.00001 5 2 C 1S -0.17809 0.00000 -0.01707 -0.39375 0.26657 6 1PX 0.23959 0.00001 -0.18461 0.20089 0.02990 7 1PY -0.25751 0.00000 -0.01438 0.41113 0.21143 8 1PZ 0.00001 -0.02822 0.00001 0.00000 0.00001 9 3 C 1S 0.07672 0.00000 -0.00277 0.03166 0.03483 10 1PX 0.00740 0.00001 -0.21089 -0.01754 0.37246 11 1PY -0.10474 0.00000 0.00561 0.12231 0.04011 12 1PZ -0.00001 0.01526 -0.00001 0.00000 0.00000 13 4 C 1S -0.03638 0.00000 0.05615 -0.03960 -0.01968 14 1PX 0.07719 0.00001 -0.14674 -0.01225 0.28026 15 1PY -0.13600 0.00000 0.04762 0.14093 -0.03462 16 1PZ 0.00001 -0.00491 0.00001 0.00000 -0.00002 17 5 C 1S 0.03638 0.00000 0.05615 0.03960 -0.01968 18 1PX -0.07719 0.00001 -0.14674 0.01225 0.28026 19 1PY -0.13600 0.00000 -0.04762 0.14093 0.03462 20 1PZ -0.00001 -0.00491 0.00001 0.00000 -0.00002 21 6 C 1S -0.07672 0.00000 -0.00277 -0.03166 0.03483 22 1PX -0.00740 0.00001 -0.21089 0.01754 0.37246 23 1PY -0.10474 0.00000 -0.00561 0.12231 -0.04011 24 1PZ 0.00001 0.01526 -0.00001 0.00000 0.00000 25 7 H 1S 0.06860 0.00000 -0.00917 -0.20220 -0.07971 26 8 H 1S 0.05329 0.00000 0.08430 -0.03337 -0.25106 27 9 H 1S -0.05329 0.00000 0.08430 0.03337 -0.25106 28 10 H 1S -0.06860 0.00000 -0.00917 0.20220 -0.07971 29 11 C 1S 0.05145 0.00000 -0.15718 0.12472 -0.05159 30 1PX 0.40719 0.00002 -0.04014 0.12261 -0.14715 31 1PY -0.04677 0.00001 0.23128 -0.13058 0.14629 32 1PZ -0.00007 0.13904 -0.00005 -0.00003 -0.00001 33 12 H 1S 0.03483 -0.20785 -0.03141 -0.00448 -0.07346 34 13 H 1S 0.03475 0.20787 -0.03152 -0.00452 -0.07351 35 14 C 1S -0.05145 0.00000 -0.15718 -0.12472 -0.05159 36 1PX -0.40719 0.00002 -0.04014 -0.12261 -0.14715 37 1PY -0.04677 -0.00001 -0.23128 -0.13058 -0.14629 38 1PZ 0.00007 0.13904 -0.00005 0.00003 -0.00001 39 15 H 1S -0.03475 0.20787 -0.03152 0.00452 -0.07351 40 16 H 1S -0.03483 -0.20785 -0.03141 0.00448 -0.07346 41 17 S 1S 0.00000 -0.00008 -0.01135 0.00000 -0.01487 42 1PX 0.00000 0.00013 0.67161 0.00000 0.23037 43 1PY 0.45682 0.00000 0.00000 -0.10599 0.00000 44 1PZ 0.00000 0.69827 -0.00005 0.00000 -0.00003 45 1D 0 0.00000 0.00011 0.15641 0.00000 0.05465 46 1D+1 0.00000 0.32209 -0.00012 0.00000 -0.00005 47 1D-1 -0.00002 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.10753 0.00000 0.00107 49 1D-2 -0.02857 0.00000 0.00000 0.04518 0.00000 50 18 O 1S 0.00000 0.14814 0.08886 0.00000 0.03192 51 1PX 0.00000 0.23983 -0.07790 0.00000 -0.02302 52 1PY -0.12856 0.00000 0.00000 0.03758 0.00000 53 1PZ 0.00000 0.13462 0.21770 0.00000 0.07790 54 19 O 1S 0.00000 -0.14809 0.08894 0.00000 0.03195 55 1PX 0.00000 -0.23987 -0.07778 0.00000 -0.02297 56 1PY -0.12858 0.00000 0.00000 0.03759 0.00000 57 1PZ 0.00000 0.13426 -0.21776 0.00000 -0.07792 41 42 43 44 45 V V V V V Eigenvalues -- 0.16282 0.16476 0.16962 0.17226 0.17726 1 1 C 1S -0.12709 -0.27224 0.00012 -0.19133 0.00000 2 1PX -0.09091 -0.30462 0.00008 -0.25974 -0.00004 3 1PY -0.25142 0.08919 0.00001 0.13499 0.00000 4 1PZ 0.00001 0.00003 0.09080 0.00000 -0.03915 5 2 C 1S 0.12709 0.27224 -0.00012 -0.19133 0.00000 6 1PX 0.09091 0.30462 -0.00008 -0.25974 -0.00004 7 1PY -0.25142 0.08919 0.00001 -0.13499 0.00000 8 1PZ -0.00001 -0.00003 -0.09080 0.00000 -0.03915 9 3 C 1S -0.06942 -0.06977 0.00003 0.36869 0.00005 10 1PX -0.12883 0.47205 -0.00014 -0.00190 0.00001 11 1PY 0.15591 0.07138 -0.00002 -0.33892 -0.00002 12 1PZ 0.00001 0.00002 0.03659 -0.00001 0.01687 13 4 C 1S -0.15849 -0.16977 0.00007 -0.18390 -0.00001 14 1PX -0.08289 0.22680 -0.00007 0.26836 0.00004 15 1PY 0.54340 -0.02867 -0.00003 -0.12524 -0.00001 16 1PZ -0.00001 -0.00001 -0.01432 0.00000 -0.00502 17 5 C 1S 0.15849 0.16977 -0.00007 -0.18390 -0.00001 18 1PX 0.08289 -0.22680 0.00007 0.26836 0.00004 19 1PY 0.54340 -0.02867 -0.00003 0.12524 0.00001 20 1PZ 0.00001 0.00001 0.01432 0.00000 -0.00502 21 6 C 1S 0.06942 0.06977 -0.00003 0.36869 0.00005 22 1PX 0.12883 -0.47205 0.00014 -0.00190 0.00001 23 1PY 0.15591 0.07138 -0.00002 0.33892 0.00002 24 1PZ -0.00001 -0.00002 -0.03659 -0.00001 0.01687 25 7 H 1S -0.11806 -0.01854 0.00000 0.04454 -0.00002 26 8 H 1S -0.08714 -0.05575 0.00002 -0.02361 -0.00002 27 9 H 1S 0.08714 0.05575 -0.00002 -0.02361 -0.00002 28 10 H 1S 0.11806 0.01854 0.00000 0.04454 -0.00002 29 11 C 1S -0.03371 -0.01252 -0.00004 -0.01665 -0.00010 30 1PX 0.06588 -0.01831 0.00009 0.01682 0.00006 31 1PY -0.04349 -0.04943 0.00000 0.04153 0.00000 32 1PZ 0.00002 0.00013 0.42731 -0.00004 0.40664 33 12 H 1S 0.06626 0.04171 -0.39103 -0.00467 -0.33987 34 13 H 1S 0.06629 0.04195 0.39110 -0.00474 0.34003 35 14 C 1S 0.03371 0.01252 0.00004 -0.01665 -0.00010 36 1PX -0.06588 0.01831 -0.00009 0.01682 0.00006 37 1PY -0.04349 -0.04943 0.00000 -0.04153 0.00000 38 1PZ -0.00002 -0.00013 -0.42731 -0.00004 0.40664 39 15 H 1S -0.06629 -0.04195 -0.39110 -0.00474 0.34003 40 16 H 1S -0.06626 -0.04171 0.39103 -0.00467 -0.33987 41 17 S 1S 0.00000 0.00000 0.00000 0.02078 0.00004 42 1PX 0.00000 0.00000 0.00000 -0.00720 0.00009 43 1PY 0.05314 -0.04739 0.00008 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00004 -0.37148 45 1D 0 0.00000 0.00000 0.00000 0.00088 -0.00001 46 1D+1 0.00000 0.00000 0.00000 0.00002 -0.13387 47 1D-1 0.00000 0.00002 0.05812 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.01317 0.00004 49 1D-2 -0.00868 0.01364 -0.00003 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 -0.00387 -0.07814 51 1PX 0.00000 0.00000 0.00000 -0.00465 -0.11202 52 1PY -0.01552 0.01274 0.00824 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 -0.01226 -0.07113 54 19 O 1S 0.00000 0.00000 0.00000 -0.00389 0.07815 55 1PX 0.00000 0.00000 0.00000 -0.00468 0.11201 56 1PY -0.01553 0.01274 -0.00830 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.01227 -0.07104 46 47 48 49 50 V V V V V Eigenvalues -- 0.18793 0.19785 0.20411 0.20669 0.20946 1 1 C 1S -0.06638 0.05869 -0.07722 0.01952 0.08735 2 1PX -0.20230 0.05015 0.05110 -0.09850 0.00206 3 1PY 0.04112 -0.06965 0.10794 -0.06597 -0.07107 4 1PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 5 2 C 1S 0.06638 0.05869 -0.07722 -0.01952 0.08735 6 1PX 0.20230 0.05015 0.05110 0.09850 0.00206 7 1PY 0.04112 0.06965 -0.10794 -0.06597 0.07107 8 1PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 9 3 C 1S -0.32935 -0.22410 0.15701 -0.08081 0.12357 10 1PX -0.09400 0.11931 -0.04897 -0.01249 0.19857 11 1PY 0.12041 -0.25391 0.19028 -0.11222 0.12659 12 1PZ 0.00001 0.00000 0.00001 0.00000 0.00000 13 4 C 1S 0.43519 -0.14782 -0.01029 0.05082 -0.29382 14 1PX -0.09885 -0.08919 -0.02753 0.13669 -0.14847 15 1PY -0.06550 -0.08627 -0.02658 0.13474 -0.24594 16 1PZ -0.00002 0.00001 0.00000 -0.00001 0.00002 17 5 C 1S -0.43519 -0.14782 -0.01029 -0.05082 -0.29382 18 1PX 0.09885 -0.08919 -0.02753 -0.13669 -0.14847 19 1PY -0.06550 0.08627 0.02658 0.13474 0.24594 20 1PZ 0.00002 0.00001 0.00000 0.00001 0.00002 21 6 C 1S 0.32935 -0.22410 0.15701 0.08081 0.12357 22 1PX 0.09400 0.11931 -0.04897 0.01249 0.19857 23 1PY 0.12041 0.25391 -0.19028 -0.11222 -0.12659 24 1PZ -0.00001 0.00000 0.00001 0.00000 0.00000 25 7 H 1S 0.15139 0.40140 -0.27403 0.16481 -0.20216 26 8 H 1S -0.24163 0.21196 0.04322 -0.20212 0.41546 27 9 H 1S 0.24163 0.21196 0.04322 0.20212 0.41546 28 10 H 1S -0.15139 0.40140 -0.27403 -0.16481 -0.20216 29 11 C 1S -0.06031 0.16539 0.33879 0.34248 -0.11468 30 1PX 0.04505 -0.03709 0.03900 0.00306 -0.03194 31 1PY -0.10535 0.13437 0.19299 0.20289 -0.04853 32 1PZ -0.00002 0.00005 0.00006 0.00005 -0.00002 33 12 H 1S 0.09886 -0.18648 -0.30194 -0.31086 0.09283 34 13 H 1S 0.09883 -0.18639 -0.30181 -0.31076 0.09278 35 14 C 1S 0.06031 0.16539 0.33879 -0.34248 -0.11468 36 1PX -0.04505 -0.03709 0.03900 -0.00306 -0.03194 37 1PY -0.10535 -0.13437 -0.19299 0.20289 0.04853 38 1PZ 0.00002 0.00005 0.00006 -0.00005 -0.00002 39 15 H 1S -0.09883 -0.18639 -0.30181 0.31076 0.09278 40 16 H 1S -0.09886 -0.18648 -0.30194 0.31086 0.09283 41 17 S 1S 0.00000 -0.00358 0.00234 0.00000 -0.00058 42 1PX 0.00000 0.01173 -0.04498 0.00000 0.02583 43 1PY 0.00974 0.00000 0.00000 -0.09970 0.00000 44 1PZ 0.00000 -0.00005 -0.00005 0.00000 0.00001 45 1D 0 0.00000 -0.00318 -0.02329 0.00000 0.01116 46 1D+1 0.00000 -0.00002 -0.00001 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00002 0.00000 48 1D+2 0.00000 -0.03019 -0.03442 0.00000 0.00587 49 1D-2 0.00930 0.00000 0.00000 0.03962 0.00000 50 18 O 1S 0.00000 0.00468 -0.00097 0.00000 0.00170 51 1PX 0.00000 0.00564 0.01625 0.00000 -0.00674 52 1PY -0.00332 0.00000 0.00000 0.03775 0.00000 53 1PZ 0.00000 0.00915 -0.00653 0.00000 0.00536 54 19 O 1S 0.00000 0.00470 -0.00095 0.00000 0.00169 55 1PX 0.00000 0.00566 0.01627 0.00000 -0.00675 56 1PY -0.00331 0.00000 0.00000 0.03775 0.00000 57 1PZ 0.00000 -0.00917 0.00652 0.00000 -0.00536 51 52 53 54 55 V V V V V Eigenvalues -- 0.21151 0.21495 0.32222 0.32731 0.32961 1 1 C 1S 0.00576 -0.12462 -0.00864 0.00000 0.01176 2 1PX -0.10839 -0.15447 0.01825 0.00000 -0.00074 3 1PY 0.12643 -0.13907 -0.00352 0.00000 -0.01000 4 1PZ 0.00000 0.00000 0.00000 -0.00471 0.00000 5 2 C 1S -0.00576 0.12462 0.00864 0.00000 0.01176 6 1PX 0.10839 0.15447 -0.01825 0.00000 -0.00074 7 1PY 0.12643 -0.13907 -0.00352 0.00000 0.01000 8 1PZ 0.00000 0.00000 0.00000 0.00471 0.00000 9 3 C 1S -0.28347 -0.00441 0.00353 0.00000 -0.00426 10 1PX 0.02468 -0.00061 0.00037 0.00000 0.00575 11 1PY -0.15909 0.33593 -0.00233 0.00000 0.00168 12 1PZ -0.00001 0.00000 0.00000 -0.00094 0.00000 13 4 C 1S -0.20686 0.06758 -0.00103 0.00000 -0.00048 14 1PX -0.31222 -0.27153 0.00153 0.00000 -0.00066 15 1PY 0.07754 -0.20493 -0.00050 0.00000 -0.00060 16 1PZ 0.00002 0.00001 0.00000 0.00007 0.00000 17 5 C 1S 0.20686 -0.06758 0.00103 0.00000 -0.00048 18 1PX 0.31222 0.27153 -0.00153 0.00000 -0.00066 19 1PY 0.07754 -0.20493 -0.00050 0.00000 0.00060 20 1PZ -0.00002 -0.00001 0.00000 -0.00007 0.00000 21 6 C 1S 0.28347 0.00441 -0.00353 0.00000 -0.00426 22 1PX -0.02468 0.00061 -0.00037 0.00000 0.00575 23 1PY -0.15909 0.33593 -0.00233 0.00000 -0.00168 24 1PZ 0.00001 0.00000 0.00000 0.00094 0.00000 25 7 H 1S 0.32452 -0.26950 -0.00162 0.00000 0.00053 26 8 H 1S 0.33617 0.23608 -0.00004 0.00000 0.00048 27 9 H 1S -0.33617 -0.23608 0.00004 0.00000 0.00048 28 10 H 1S -0.32452 0.26950 0.00162 0.00000 0.00053 29 11 C 1S 0.02322 0.17278 -0.08315 -0.00001 -0.01542 30 1PX 0.00364 0.01252 0.05998 0.00000 -0.01349 31 1PY -0.01371 0.09315 0.08233 0.00000 0.04596 32 1PZ 0.00000 0.00001 0.00000 -0.04345 -0.00001 33 12 H 1S -0.01243 -0.14030 0.00995 0.01347 -0.00542 34 13 H 1S -0.01242 -0.14027 0.00996 -0.01347 -0.00542 35 14 C 1S -0.02322 -0.17278 0.08315 0.00001 -0.01542 36 1PX -0.00364 -0.01252 -0.05998 0.00000 -0.01349 37 1PY -0.01371 0.09315 0.08233 0.00000 -0.04596 38 1PZ 0.00000 -0.00001 0.00000 0.04345 -0.00001 39 15 H 1S 0.01242 0.14027 -0.00996 0.01347 -0.00542 40 16 H 1S 0.01243 0.14030 -0.00995 -0.01347 -0.00542 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 -0.02804 42 1PX 0.00000 0.00000 0.00000 0.00000 0.01587 43 1PY -0.01772 -0.04758 0.04422 0.00001 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00002 45 1D 0 0.00000 0.00000 0.00000 0.00000 -0.63919 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00012 47 1D-1 0.00000 0.00001 -0.00005 0.98351 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.74199 49 1D-2 0.01434 0.02163 0.97616 0.00006 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.02363 51 1PX 0.00000 0.00000 0.00000 0.00000 0.12836 52 1PY 0.00616 0.01818 0.06812 0.11866 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00046 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.02362 55 1PX 0.00000 0.00000 0.00000 0.00000 0.12838 56 1PY 0.00617 0.01818 0.06820 -0.11869 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00059 56 57 V V Eigenvalues -- 0.34536 0.36205 1 1 C 1S 0.00709 -0.00001 2 1PX 0.00489 0.00000 3 1PY -0.00618 0.00000 4 1PZ 0.00000 0.00078 5 2 C 1S 0.00709 -0.00001 6 1PX 0.00489 0.00000 7 1PY 0.00618 0.00000 8 1PZ 0.00000 0.00078 9 3 C 1S -0.00330 0.00000 10 1PX 0.00277 0.00000 11 1PY 0.00244 0.00000 12 1PZ 0.00000 0.00000 13 4 C 1S 0.00022 0.00000 14 1PX -0.00065 0.00000 15 1PY 0.00002 0.00000 16 1PZ 0.00000 0.00001 17 5 C 1S 0.00022 0.00000 18 1PX -0.00065 0.00000 19 1PY -0.00002 0.00000 20 1PZ 0.00000 0.00001 21 6 C 1S -0.00330 0.00000 22 1PX 0.00277 0.00000 23 1PY -0.00244 0.00000 24 1PZ 0.00000 0.00000 25 7 H 1S 0.00084 0.00000 26 8 H 1S 0.00007 0.00000 27 9 H 1S 0.00007 0.00000 28 10 H 1S 0.00084 0.00000 29 11 C 1S 0.04943 -0.00004 30 1PX -0.05781 0.00004 31 1PY -0.02287 0.00002 32 1PZ -0.00001 -0.01644 33 12 H 1S -0.01283 0.00876 34 13 H 1S -0.01285 -0.00875 35 14 C 1S 0.04943 -0.00004 36 1PX -0.05781 0.00004 37 1PY 0.02287 -0.00002 38 1PZ -0.00001 -0.01644 39 15 H 1S -0.01285 -0.00875 40 16 H 1S -0.01283 0.00876 41 17 S 1S 0.08001 -0.00010 42 1PX -0.14437 0.00018 43 1PY 0.00000 0.00000 44 1PZ -0.00018 -0.23457 45 1D 0 0.69121 -0.00042 46 1D+1 0.00067 0.91170 47 1D-1 0.00000 0.00000 48 1D+2 0.64292 -0.00052 49 1D-2 0.00000 0.00000 50 18 O 1S -0.07088 -0.09825 51 1PX -0.10151 -0.07044 52 1PY 0.00000 0.00000 53 1PZ -0.13703 -0.20437 54 19 O 1S -0.07077 0.09843 55 1PX -0.10146 0.07069 56 1PY 0.00000 0.00000 57 1PZ 0.13667 -0.20460 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08286 2 1PX 0.01708 0.92099 3 1PY 0.01213 -0.03201 0.94869 4 1PZ 0.00000 0.00000 0.00000 1.00443 5 2 C 1S 0.29167 0.00090 0.48816 -0.00001 1.08286 6 1PX 0.00090 0.10067 -0.00306 0.00000 0.01708 7 1PY -0.48816 0.00306 -0.63611 0.00000 -0.01213 8 1PZ -0.00001 0.00000 0.00000 0.62557 0.00000 9 3 C 1S -0.00858 0.00236 -0.00732 0.00000 0.30566 10 1PX 0.01627 -0.00134 0.01845 0.00000 -0.44499 11 1PY 0.02105 -0.01785 0.02027 0.00000 -0.25568 12 1PZ 0.00000 0.00000 0.00000 0.00661 0.00000 13 4 C 1S -0.02575 -0.01350 -0.00751 -0.00001 -0.00485 14 1PX 0.01402 0.00132 0.01463 -0.00001 0.02197 15 1PY 0.00885 0.01442 -0.01586 0.00000 -0.00218 16 1PZ 0.00000 0.00000 -0.00001 -0.33105 0.00000 17 5 C 1S -0.00485 0.00221 0.00432 0.00000 -0.02575 18 1PX 0.02197 0.00330 -0.02749 0.00000 0.01402 19 1PY 0.00218 0.00580 0.00336 0.00000 -0.00885 20 1PZ 0.00000 0.00000 0.00000 -0.00926 0.00000 21 6 C 1S 0.30566 0.40705 -0.24909 0.00000 -0.00858 22 1PX -0.44499 -0.43044 0.34060 -0.00001 0.01627 23 1PY 0.25568 0.31461 -0.08258 0.00001 -0.02105 24 1PZ 0.00000 0.00000 0.00001 0.68391 0.00000 25 7 H 1S 0.04645 -0.00184 0.06312 0.00000 -0.01089 26 8 H 1S 0.00657 0.00721 0.00402 0.00000 0.04760 27 9 H 1S 0.04760 0.04887 -0.03378 0.00000 0.00657 28 10 H 1S -0.01089 -0.02610 -0.00150 0.00000 0.04645 29 11 C 1S -0.02304 0.01246 -0.01618 0.00000 0.24426 30 1PX -0.00724 -0.00805 -0.04116 0.00000 0.44497 31 1PY 0.03906 -0.00557 0.02818 0.00000 -0.20440 32 1PZ 0.00000 0.00000 0.00000 -0.04852 -0.00004 33 12 H 1S 0.02393 -0.00111 0.02892 -0.05602 0.01199 34 13 H 1S 0.02392 -0.00111 0.02892 0.05603 0.01198 35 14 C 1S 0.24426 -0.38001 -0.18927 0.00001 -0.02304 36 1PX 0.44497 -0.54465 -0.34112 0.00001 -0.00724 37 1PY 0.20440 -0.28557 -0.05120 0.00002 -0.03906 38 1PZ -0.00004 0.00006 0.00003 0.14301 0.00000 39 15 H 1S 0.01198 -0.01426 -0.01765 -0.03080 0.02392 40 16 H 1S 0.01199 -0.01427 -0.01767 0.03081 0.02393 41 17 S 1S -0.02054 0.00979 -0.01760 -0.00001 -0.02054 42 1PX 0.01671 -0.04436 -0.01059 0.00000 0.01671 43 1PY -0.00749 -0.00579 -0.01867 0.00000 0.00749 44 1PZ -0.00001 0.00001 0.00000 0.00832 -0.00001 45 1D 0 0.01028 -0.00666 0.00057 0.00000 0.01028 46 1D+1 -0.00001 0.00001 0.00000 0.00468 -0.00001 47 1D-1 0.00000 0.00000 0.00000 -0.00362 0.00000 48 1D+2 0.01997 -0.03275 -0.00871 0.00000 0.01997 49 1D-2 -0.00801 0.01054 -0.00702 0.00000 0.00801 50 18 O 1S 0.00661 -0.00972 -0.00101 0.00200 0.00661 51 1PX 0.00340 0.00104 0.00494 0.00380 0.00340 52 1PY -0.00512 0.00866 0.01253 -0.00530 0.00512 53 1PZ 0.02465 -0.02767 -0.00135 0.00164 0.02465 54 19 O 1S 0.00662 -0.00973 -0.00101 -0.00200 0.00662 55 1PX 0.00342 0.00102 0.00493 -0.00380 0.00342 56 1PY -0.00512 0.00866 0.01253 0.00530 0.00512 57 1PZ -0.02465 0.02767 0.00135 0.00163 -0.02465 6 7 8 9 10 6 1PX 0.92099 7 1PY 0.03201 0.94869 8 1PZ 0.00000 0.00000 1.00443 9 3 C 1S 0.40705 0.24909 0.00000 1.10634 10 1PX -0.43044 -0.34060 -0.00001 0.00701 0.97272 11 1PY -0.31461 -0.08258 -0.00001 0.07238 -0.00311 12 1PZ 0.00000 -0.00001 0.68391 0.00000 0.00000 13 4 C 1S 0.00221 -0.00432 0.00000 0.28969 0.41741 14 1PX 0.00330 0.02749 0.00000 -0.43083 -0.45443 15 1PY -0.00580 0.00336 0.00000 0.24167 0.32719 16 1PZ 0.00000 0.00000 -0.00926 0.00001 0.00001 17 5 C 1S -0.01350 0.00751 -0.00001 0.00134 -0.00154 18 1PX 0.00132 -0.01463 -0.00001 0.00971 0.01021 19 1PY -0.01442 -0.01586 0.00000 -0.00705 -0.02354 20 1PZ 0.00000 0.00001 -0.33105 0.00000 0.00000 21 6 C 1S 0.00236 0.00732 0.00000 -0.02085 -0.00642 22 1PX -0.00134 -0.01845 0.00000 -0.00642 -0.01756 23 1PY 0.01785 0.02027 0.00000 -0.01483 -0.00423 24 1PZ 0.00000 0.00000 0.00661 0.00000 0.00000 25 7 H 1S -0.02610 0.00150 0.00000 0.57093 0.00491 26 8 H 1S 0.04887 0.03378 0.00000 -0.01917 -0.01375 27 9 H 1S 0.00721 -0.00402 0.00000 0.04498 0.05363 28 10 H 1S -0.00184 -0.06312 0.00000 0.00842 0.00049 29 11 C 1S -0.38001 0.18927 0.00001 -0.01381 0.01583 30 1PX -0.54465 0.34112 0.00001 -0.03072 0.03625 31 1PY 0.28557 -0.05120 -0.00002 -0.01155 -0.00587 32 1PZ 0.00006 -0.00003 0.14301 0.00000 0.00000 33 12 H 1S -0.01427 0.01767 0.03081 -0.00278 0.00169 34 13 H 1S -0.01426 0.01765 -0.03080 -0.00277 0.00168 35 14 C 1S 0.01246 0.01618 0.00000 0.01852 -0.02506 36 1PX -0.00805 0.04116 0.00000 0.03565 -0.04754 37 1PY 0.00557 0.02818 0.00000 0.01374 -0.01869 38 1PZ 0.00000 0.00000 -0.04852 0.00000 0.00001 39 15 H 1S -0.00111 -0.02892 0.05603 -0.00052 0.00071 40 16 H 1S -0.00111 -0.02892 -0.05602 -0.00052 0.00071 41 17 S 1S 0.00979 0.01760 -0.00001 0.02492 -0.03086 42 1PX -0.04436 0.01059 0.00000 0.01706 -0.01563 43 1PY 0.00579 -0.01867 0.00000 0.01965 -0.02368 44 1PZ 0.00001 0.00000 0.00832 0.00000 0.00000 45 1D 0 -0.00666 -0.00057 0.00000 -0.00752 0.00872 46 1D+1 0.00001 0.00000 0.00468 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00362 0.00000 0.00000 48 1D+2 -0.03275 0.00871 0.00000 -0.00358 0.00623 49 1D-2 -0.01054 -0.00702 0.00000 0.00518 -0.00409 50 18 O 1S -0.00972 0.00101 0.00200 -0.00073 0.00156 51 1PX 0.00104 -0.00494 0.00380 -0.00785 0.00905 52 1PY -0.00866 0.01253 0.00530 -0.00802 0.00959 53 1PZ -0.02767 0.00135 0.00164 -0.00915 0.01198 54 19 O 1S -0.00973 0.00101 -0.00200 -0.00073 0.00156 55 1PX 0.00102 -0.00493 -0.00380 -0.00785 0.00906 56 1PY -0.00866 0.01253 -0.00530 -0.00802 0.00959 57 1PZ 0.02767 -0.00135 0.00163 0.00915 -0.01198 11 12 13 14 15 11 1PY 1.07362 12 1PZ 0.00000 1.01697 13 4 C 1S -0.25487 0.00001 1.10575 14 1PX 0.32407 0.00003 0.06382 1.03959 15 1PY -0.09051 0.00000 0.03274 0.04365 0.99563 16 1PZ -0.00001 0.64556 0.00000 0.00000 0.00000 17 5 C 1S 0.01149 0.00000 0.29247 -0.01026 -0.49346 18 1PX 0.00718 0.00000 -0.01026 0.10357 -0.00065 19 1PY 0.01928 0.00000 0.49346 0.00065 -0.64296 20 1PZ 0.00000 -0.00007 0.00001 0.00003 0.00001 21 6 C 1S 0.01483 0.00000 0.00134 0.00971 0.00705 22 1PX 0.00423 0.00000 -0.00154 0.01021 0.02354 23 1PY 0.00852 0.00000 -0.01149 -0.00718 0.01928 24 1PZ 0.00000 -0.32440 0.00000 0.00000 0.00000 25 7 H 1S 0.79650 0.00001 -0.01618 0.01575 -0.00648 26 8 H 1S 0.01304 -0.00001 0.57048 0.69130 0.39921 27 9 H 1S -0.03488 0.00000 -0.01895 0.00421 0.01882 28 10 H 1S -0.00368 0.00000 0.04321 -0.00210 -0.06263 29 11 C 1S -0.00829 0.00000 0.02322 -0.03284 0.01608 30 1PX 0.01490 0.00000 0.03875 -0.05226 0.02862 31 1PY 0.00413 0.00000 -0.01164 0.01883 -0.00888 32 1PZ 0.00000 -0.05563 0.00000 0.00000 0.00000 33 12 H 1S 0.00025 -0.05788 0.00276 -0.00412 0.00143 34 13 H 1S 0.00024 0.05788 0.00276 -0.00412 0.00143 35 14 C 1S -0.01733 0.00000 0.00406 -0.00181 0.00036 36 1PX -0.02905 0.00000 0.00908 -0.00330 -0.00094 37 1PY -0.01184 0.00000 0.00443 -0.00211 -0.00023 38 1PZ 0.00000 -0.00895 0.00000 0.00000 0.00000 39 15 H 1S 0.00109 0.00449 -0.00095 0.00127 -0.00022 40 16 H 1S 0.00109 -0.00449 -0.00094 0.00128 -0.00022 41 17 S 1S -0.01435 -0.00001 -0.00405 0.00642 -0.00130 42 1PX -0.00980 0.00000 0.00038 -0.00078 0.00046 43 1PY -0.00895 0.00000 -0.00306 0.00620 -0.00311 44 1PZ 0.00000 -0.00426 0.00000 0.00000 0.00000 45 1D 0 0.00402 0.00000 0.00173 -0.00237 0.00079 46 1D+1 0.00000 -0.00230 0.00000 0.00000 0.00000 47 1D-1 0.00000 -0.00217 0.00000 0.00000 0.00000 48 1D+2 0.00216 0.00000 0.00298 -0.00406 0.00131 49 1D-2 -0.00191 0.00000 -0.00057 0.00051 -0.00053 50 18 O 1S 0.00034 -0.00113 0.00077 -0.00118 0.00036 51 1PX 0.00447 -0.00148 0.00113 -0.00160 0.00039 52 1PY 0.00451 -0.00175 0.00152 -0.00280 0.00178 53 1PZ 0.00516 -0.00036 0.00355 -0.00506 0.00162 54 19 O 1S 0.00034 0.00113 0.00077 -0.00118 0.00036 55 1PX 0.00447 0.00149 0.00113 -0.00160 0.00039 56 1PY 0.00451 0.00175 0.00152 -0.00280 0.00178 57 1PZ -0.00516 -0.00036 -0.00355 0.00506 -0.00162 16 17 18 19 20 16 1PZ 0.99624 17 5 C 1S 0.00001 1.10575 18 1PX 0.00003 0.06382 1.03959 19 1PY -0.00001 -0.03274 -0.04365 0.99563 20 1PZ 0.68500 0.00000 0.00000 0.00000 0.99624 21 6 C 1S 0.00000 0.28969 -0.43083 -0.24167 0.00001 22 1PX 0.00000 0.41741 -0.45443 -0.32719 0.00001 23 1PY 0.00000 0.25487 -0.32407 -0.09051 0.00001 24 1PZ -0.00007 0.00001 0.00003 0.00000 0.64556 25 7 H 1S 0.00000 0.04321 -0.00210 0.06263 0.00000 26 8 H 1S -0.00004 -0.01895 0.00421 -0.01882 0.00000 27 9 H 1S 0.00000 0.57048 0.69130 -0.39921 -0.00004 28 10 H 1S 0.00000 -0.01618 0.01575 0.00648 0.00000 29 11 C 1S 0.00000 0.00406 -0.00181 -0.00036 0.00000 30 1PX 0.00000 0.00908 -0.00330 0.00094 0.00000 31 1PY 0.00000 -0.00443 0.00211 -0.00023 0.00000 32 1PZ -0.01096 0.00000 0.00000 0.00000 0.03602 33 12 H 1S -0.00058 -0.00094 0.00128 0.00022 0.03808 34 13 H 1S 0.00059 -0.00095 0.00127 0.00022 -0.03808 35 14 C 1S 0.00000 0.02322 -0.03284 -0.01608 0.00000 36 1PX 0.00000 0.03875 -0.05226 -0.02862 0.00000 37 1PY 0.00000 0.01164 -0.01883 -0.00888 0.00000 38 1PZ 0.03602 0.00000 0.00000 0.00000 -0.01096 39 15 H 1S -0.03808 0.00276 -0.00412 -0.00143 0.00059 40 16 H 1S 0.03808 0.00276 -0.00412 -0.00143 -0.00058 41 17 S 1S 0.00000 -0.00405 0.00642 0.00130 0.00000 42 1PX 0.00000 0.00038 -0.00078 -0.00046 0.00000 43 1PY 0.00000 0.00306 -0.00620 -0.00311 0.00000 44 1PZ 0.00090 0.00000 0.00000 0.00000 0.00090 45 1D 0 0.00000 0.00173 -0.00237 -0.00079 0.00000 46 1D+1 0.00032 0.00000 0.00000 0.00000 0.00032 47 1D-1 -0.00142 0.00000 0.00000 0.00000 0.00142 48 1D+2 0.00000 0.00298 -0.00406 -0.00131 0.00000 49 1D-2 0.00000 0.00057 -0.00051 -0.00053 0.00000 50 18 O 1S 0.00030 0.00077 -0.00118 -0.00036 0.00030 51 1PX 0.00021 0.00113 -0.00160 -0.00039 0.00021 52 1PY -0.00221 -0.00152 0.00280 0.00178 0.00221 53 1PZ -0.00006 0.00355 -0.00506 -0.00162 -0.00006 54 19 O 1S -0.00030 0.00077 -0.00118 -0.00036 -0.00030 55 1PX -0.00022 0.00113 -0.00160 -0.00039 -0.00022 56 1PY 0.00221 -0.00152 0.00280 0.00178 -0.00221 57 1PZ -0.00005 -0.00355 0.00506 0.00162 -0.00005 21 22 23 24 25 21 6 C 1S 1.10634 22 1PX 0.00701 0.97272 23 1PY -0.07238 0.00311 1.07362 24 1PZ 0.00000 0.00000 0.00000 1.01697 25 7 H 1S 0.00842 0.00049 0.00368 0.00000 0.84247 26 8 H 1S 0.04498 0.05363 0.03488 0.00000 -0.01294 27 9 H 1S -0.01917 -0.01375 -0.01304 -0.00001 -0.01252 28 10 H 1S 0.57093 0.00491 -0.79650 0.00001 0.01016 29 11 C 1S 0.01852 -0.02506 0.01733 0.00000 -0.01147 30 1PX 0.03565 -0.04754 0.02905 0.00000 -0.01806 31 1PY -0.01374 0.01869 -0.01184 0.00000 0.00919 32 1PZ 0.00000 0.00001 0.00000 -0.00895 0.00000 33 12 H 1S -0.00052 0.00071 -0.00109 -0.00449 0.00666 34 13 H 1S -0.00052 0.00071 -0.00109 0.00449 0.00666 35 14 C 1S -0.01381 0.01583 0.00829 0.00000 -0.00779 36 1PX -0.03072 0.03625 -0.01490 0.00000 -0.01278 37 1PY 0.01155 0.00587 0.00413 0.00000 -0.00875 38 1PZ 0.00000 0.00000 0.00000 -0.05563 0.00000 39 15 H 1S -0.00277 0.00168 -0.00024 0.05788 0.00379 40 16 H 1S -0.00278 0.00169 -0.00025 -0.05788 0.00379 41 17 S 1S 0.02492 -0.03086 0.01435 -0.00001 -0.00152 42 1PX 0.01706 -0.01563 0.00980 0.00000 -0.00137 43 1PY -0.01965 0.02368 -0.00895 0.00000 0.00370 44 1PZ 0.00000 0.00000 0.00000 -0.00426 0.00000 45 1D 0 -0.00752 0.00872 -0.00402 0.00000 -0.00002 46 1D+1 0.00000 0.00000 0.00000 -0.00230 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00217 0.00000 48 1D+2 -0.00358 0.00623 -0.00216 0.00000 -0.00101 49 1D-2 -0.00518 0.00409 -0.00191 0.00000 0.00145 50 18 O 1S -0.00073 0.00156 -0.00034 -0.00113 -0.00015 51 1PX -0.00785 0.00905 -0.00447 -0.00148 0.00047 52 1PY 0.00802 -0.00959 0.00451 0.00175 -0.00155 53 1PZ -0.00915 0.01198 -0.00516 -0.00036 -0.00009 54 19 O 1S -0.00073 0.00156 -0.00034 0.00113 -0.00015 55 1PX -0.00785 0.00906 -0.00447 0.00149 0.00047 56 1PY 0.00802 -0.00959 0.00451 -0.00175 -0.00155 57 1PZ 0.00915 -0.01198 0.00516 -0.00036 0.00009 26 27 28 29 30 26 8 H 1S 0.84885 27 9 H 1S -0.01278 0.84885 28 10 H 1S -0.01252 -0.01294 0.84247 29 11 C 1S -0.00716 0.00528 -0.00779 1.14666 30 1PX -0.01451 0.00934 -0.01278 -0.09448 1.15816 31 1PY 0.00383 -0.00299 0.00875 -0.03331 0.07501 32 1PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 33 12 H 1S -0.00102 0.00086 0.00379 0.50244 -0.09914 34 13 H 1S -0.00102 0.00086 0.00379 0.50242 -0.09928 35 14 C 1S 0.00528 -0.00716 -0.01147 -0.04343 0.03069 36 1PX 0.00934 -0.01451 -0.01806 0.03069 -0.07624 37 1PY 0.00299 -0.00383 -0.00919 -0.06914 0.07530 38 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 39 15 H 1S 0.00086 -0.00102 0.00666 0.01555 -0.01704 40 16 H 1S 0.00086 -0.00102 0.00666 0.01555 -0.01704 41 17 S 1S 0.00445 0.00445 -0.00152 0.20142 -0.28823 42 1PX 0.00180 0.00180 -0.00137 0.21856 -0.18296 43 1PY 0.00447 -0.00447 -0.00370 0.28059 -0.34703 44 1PZ 0.00000 0.00000 0.00000 0.00001 -0.00002 45 1D 0 -0.00133 -0.00133 -0.00002 -0.07115 0.09488 46 1D+1 0.00000 0.00000 0.00000 0.00001 -0.00002 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00001 48 1D+2 -0.00123 -0.00123 -0.00101 -0.01184 0.04873 49 1D-2 0.00065 -0.00065 -0.00145 0.09767 -0.10628 50 18 O 1S -0.00031 -0.00031 -0.00015 0.00231 0.00576 51 1PX -0.00139 -0.00139 0.00047 -0.07536 0.08657 52 1PY -0.00208 0.00208 0.00155 -0.08228 0.08564 53 1PZ -0.00209 -0.00209 -0.00009 -0.04462 0.07989 54 19 O 1S -0.00031 -0.00031 -0.00015 0.00231 0.00577 55 1PX -0.00140 -0.00140 0.00047 -0.07538 0.08661 56 1PY -0.00208 0.00208 0.00155 -0.08228 0.08565 57 1PZ 0.00209 0.00209 0.00009 0.04459 -0.07986 31 32 33 34 35 31 1PY 1.23314 32 1PZ -0.00002 1.25915 33 12 H 1S 0.46850 0.66691 0.77289 34 13 H 1S 0.46845 -0.66693 0.06173 0.77286 35 14 C 1S 0.06914 -0.00001 0.01555 0.01555 1.14666 36 1PX -0.07530 0.00001 -0.01704 -0.01704 -0.09448 37 1PY 0.10828 -0.00002 0.01854 0.01854 0.03331 38 1PZ 0.00002 0.00039 0.00006 -0.00006 0.00001 39 15 H 1S -0.01854 -0.00006 0.00026 0.00360 0.50242 40 16 H 1S -0.01854 0.00006 0.00360 0.00026 0.50244 41 17 S 1S -0.31876 0.00003 0.00004 0.00004 0.20142 42 1PX -0.30357 0.00002 -0.00332 -0.00331 0.21856 43 1PY -0.29336 0.00003 0.03094 0.03097 -0.28059 44 1PZ -0.00003 0.10033 0.04216 -0.04217 0.00001 45 1D 0 0.09503 -0.00001 0.00157 0.00156 -0.07115 46 1D+1 -0.00002 0.04934 0.02714 -0.02714 0.00001 47 1D-1 0.00000 0.03564 0.01867 -0.01868 0.00000 48 1D+2 -0.01524 0.00000 -0.01546 -0.01546 -0.01184 49 1D-2 -0.13105 0.00001 -0.00339 -0.00338 -0.09767 50 18 O 1S -0.00507 0.01915 0.01300 -0.00744 0.00231 51 1PX 0.09619 0.02211 0.03401 -0.01588 -0.07536 52 1PY 0.07714 0.00307 -0.00449 -0.00967 0.08228 53 1PZ 0.07225 0.01373 0.01416 -0.00834 -0.04462 54 19 O 1S -0.00507 -0.01915 -0.00745 0.01300 0.00231 55 1PX 0.09624 -0.02214 -0.01588 0.03400 -0.07538 56 1PY 0.07716 -0.00308 -0.00968 -0.00451 0.08228 57 1PZ -0.07221 0.01374 0.00832 -0.01414 0.04459 36 37 38 39 40 36 1PX 1.15816 37 1PY -0.07501 1.23314 38 1PZ -0.00001 0.00002 1.25915 39 15 H 1S -0.09928 -0.46845 -0.66693 0.77286 40 16 H 1S -0.09914 -0.46850 0.66691 0.06173 0.77289 41 17 S 1S -0.28823 0.31876 0.00003 0.00004 0.00004 42 1PX -0.18296 0.30357 0.00002 -0.00331 -0.00332 43 1PY 0.34703 -0.29336 -0.00003 -0.03097 -0.03094 44 1PZ -0.00002 0.00003 0.10033 -0.04217 0.04216 45 1D 0 0.09488 -0.09503 -0.00001 0.00156 0.00157 46 1D+1 -0.00002 0.00002 0.04934 -0.02714 0.02714 47 1D-1 -0.00001 0.00000 -0.03564 0.01868 -0.01867 48 1D+2 0.04873 0.01524 0.00000 -0.01546 -0.01546 49 1D-2 0.10628 -0.13105 -0.00001 0.00338 0.00339 50 18 O 1S 0.00576 0.00507 0.01915 -0.00744 0.01300 51 1PX 0.08657 -0.09619 0.02211 -0.01588 0.03401 52 1PY -0.08564 0.07714 -0.00307 0.00967 0.00449 53 1PZ 0.07989 -0.07225 0.01373 -0.00834 0.01416 54 19 O 1S 0.00577 0.00507 -0.01915 0.01300 -0.00745 55 1PX 0.08661 -0.09624 -0.02214 0.03400 -0.01588 56 1PY -0.08565 0.07716 0.00308 0.00451 0.00968 57 1PZ -0.07986 0.07221 0.01374 -0.01414 0.00832 41 42 43 44 45 41 17 S 1S 1.21566 42 1PX 0.02485 0.65772 43 1PY 0.00000 0.00000 0.67442 44 1PZ -0.00001 0.00002 0.00000 0.63878 45 1D 0 0.01388 -0.07068 0.00000 -0.00002 0.12834 46 1D+1 0.00000 0.00004 0.00000 -0.12158 0.00000 47 1D-1 0.00000 0.00000 0.00002 0.00000 0.00000 48 1D+2 0.01282 -0.06524 0.00000 0.00001 -0.00691 49 1D-2 0.00000 0.00000 0.05256 0.00000 0.00000 50 18 O 1S 0.11019 -0.19231 0.00000 -0.31103 0.06983 51 1PX 0.22117 0.12248 0.00000 -0.45123 0.29844 52 1PY 0.00000 0.00000 0.39610 0.00000 0.00000 53 1PZ 0.43272 -0.45610 0.00000 -0.33668 0.01063 54 19 O 1S 0.11025 -0.19247 0.00000 0.31107 0.06983 55 1PX 0.22134 0.12228 0.00000 0.45137 0.29852 56 1PY 0.00000 0.00000 0.39618 0.00000 0.00000 57 1PZ -0.43263 0.45622 0.00000 -0.33633 -0.01035 46 47 48 49 50 46 1D+1 0.09426 47 1D-1 0.00000 0.05866 48 1D+2 -0.00002 0.00000 0.01415 49 1D-2 0.00000 -0.00002 0.00000 0.07360 50 18 O 1S 0.06293 0.00000 0.01692 0.00000 1.87850 51 1PX -0.05594 0.00000 -0.05079 0.00000 -0.12754 52 1PY 0.00000 -0.23440 0.00000 -0.17659 0.00000 53 1PZ 0.26721 0.00000 0.06390 0.00000 -0.21750 54 19 O 1S -0.06302 0.00000 0.01696 0.00000 0.02932 55 1PX 0.05573 0.00000 -0.05082 0.00000 0.07728 56 1PY 0.00000 0.23443 0.00000 -0.17672 0.00000 57 1PZ 0.26722 0.00000 -0.06403 0.00000 0.03521 51 52 53 54 55 51 1PX 1.72651 52 1PY 0.00000 1.83956 53 1PZ -0.19282 0.00000 1.47969 54 19 O 1S 0.07730 0.00000 -0.03520 1.87841 55 1PX 0.02665 0.00000 0.02571 -0.12765 1.72633 56 1PY 0.00000 -0.10380 0.00000 0.00000 0.00000 57 1PZ -0.02576 0.00000 0.26044 0.21753 0.19284 56 57 56 1PY 1.83948 57 1PZ 0.00000 1.47989 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08286 2 1PX 0.00000 0.92099 3 1PY 0.00000 0.00000 0.94869 4 1PZ 0.00000 0.00000 0.00000 1.00443 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08286 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.92099 7 1PY 0.00000 0.94869 8 1PZ 0.00000 0.00000 1.00443 9 3 C 1S 0.00000 0.00000 0.00000 1.10634 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97272 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07362 12 1PZ 0.00000 1.01697 13 4 C 1S 0.00000 0.00000 1.10575 14 1PX 0.00000 0.00000 0.00000 1.03959 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99563 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99624 17 5 C 1S 0.00000 1.10575 18 1PX 0.00000 0.00000 1.03959 19 1PY 0.00000 0.00000 0.00000 0.99563 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99624 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10634 22 1PX 0.00000 0.97272 23 1PY 0.00000 0.00000 1.07362 24 1PZ 0.00000 0.00000 0.00000 1.01697 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84247 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84885 27 9 H 1S 0.00000 0.84885 28 10 H 1S 0.00000 0.00000 0.84247 29 11 C 1S 0.00000 0.00000 0.00000 1.14666 30 1PX 0.00000 0.00000 0.00000 0.00000 1.15816 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.23314 32 1PZ 0.00000 1.25915 33 12 H 1S 0.00000 0.00000 0.77289 34 13 H 1S 0.00000 0.00000 0.00000 0.77286 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.14666 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.15816 37 1PY 0.00000 1.23314 38 1PZ 0.00000 0.00000 1.25915 39 15 H 1S 0.00000 0.00000 0.00000 0.77286 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.77289 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.21566 42 1PX 0.00000 0.65772 43 1PY 0.00000 0.00000 0.67442 44 1PZ 0.00000 0.00000 0.00000 0.63878 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.12834 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.09426 47 1D-1 0.00000 0.05866 48 1D+2 0.00000 0.00000 0.01415 49 1D-2 0.00000 0.00000 0.00000 0.07360 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87850 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.72651 52 1PY 0.00000 1.83956 53 1PZ 0.00000 0.00000 1.47969 54 19 O 1S 0.00000 0.00000 0.00000 1.87841 55 1PX 0.00000 0.00000 0.00000 0.00000 1.72633 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.83948 57 1PZ 0.00000 1.47989 Gross orbital populations: 1 1 1 C 1S 1.08286 2 1PX 0.92099 3 1PY 0.94869 4 1PZ 1.00443 5 2 C 1S 1.08286 6 1PX 0.92099 7 1PY 0.94869 8 1PZ 1.00443 9 3 C 1S 1.10634 10 1PX 0.97272 11 1PY 1.07362 12 1PZ 1.01697 13 4 C 1S 1.10575 14 1PX 1.03959 15 1PY 0.99563 16 1PZ 0.99624 17 5 C 1S 1.10575 18 1PX 1.03959 19 1PY 0.99563 20 1PZ 0.99624 21 6 C 1S 1.10634 22 1PX 0.97272 23 1PY 1.07362 24 1PZ 1.01697 25 7 H 1S 0.84247 26 8 H 1S 0.84885 27 9 H 1S 0.84885 28 10 H 1S 0.84247 29 11 C 1S 1.14666 30 1PX 1.15816 31 1PY 1.23314 32 1PZ 1.25915 33 12 H 1S 0.77289 34 13 H 1S 0.77286 35 14 C 1S 1.14666 36 1PX 1.15816 37 1PY 1.23314 38 1PZ 1.25915 39 15 H 1S 0.77286 40 16 H 1S 0.77289 41 17 S 1S 1.21566 42 1PX 0.65772 43 1PY 0.67442 44 1PZ 0.63878 45 1D 0 0.12834 46 1D+1 0.09426 47 1D-1 0.05866 48 1D+2 0.01415 49 1D-2 0.07360 50 18 O 1S 1.87850 51 1PX 1.72651 52 1PY 1.83956 53 1PZ 1.47969 54 19 O 1S 1.87841 55 1PX 1.72633 56 1PY 1.83948 57 1PZ 1.47989 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956972 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956972 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169651 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169651 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.842475 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848855 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848855 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842475 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797111 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772887 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.772861 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772861 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772887 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555580 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924259 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.924115 Mulliken charges: 1 1 C 0.043028 2 C 0.043028 3 C -0.169651 4 C -0.137211 5 C -0.137211 6 C -0.169651 7 H 0.157525 8 H 0.151145 9 H 0.151145 10 H 0.157525 11 C -0.797111 12 H 0.227113 13 H 0.227139 14 C -0.797111 15 H 0.227139 16 H 0.227113 17 S 2.444420 18 O -0.924259 19 O -0.924115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043028 2 C 0.043028 3 C -0.012125 4 C 0.013934 5 C 0.013934 6 C -0.012125 11 C -0.342860 14 C -0.342860 17 S 2.444420 18 O -0.924259 19 O -0.924115 APT charges: 1 1 C 0.135116 2 C 0.135116 3 C -0.190069 4 C -0.187364 5 C -0.187364 6 C -0.190069 7 H 0.187810 8 H 0.190318 9 H 0.190318 10 H 0.187810 11 C -1.152565 12 H 0.271822 13 H 0.271849 14 C -1.152565 15 H 0.271849 16 H 0.271822 17 S 3.461497 18 O -1.257621 19 O -1.257627 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135116 2 C 0.135116 3 C -0.002259 4 C 0.002955 5 C 0.002955 6 C -0.002259 11 C -0.608894 14 C -0.608894 17 S 3.461497 18 O -1.257621 19 O -1.257627 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5822 Y= 0.0000 Z= 0.0021 Tot= 5.5822 N-N= 3.409535970182D+02 E-N=-6.097492012683D+02 KE=-3.445633157950D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177931 -1.007988 2 O -1.119350 -1.081506 3 O -1.044699 -0.846544 4 O -1.031758 -0.985981 5 O -0.998161 -1.003175 6 O -0.914635 -0.917604 7 O -0.892811 -0.861527 8 O -0.793108 -0.778425 9 O -0.760581 -0.732013 10 O -0.722768 -0.650947 11 O -0.645348 -0.624183 12 O -0.598435 -0.585353 13 O -0.595742 -0.562588 14 O -0.595345 -0.506912 15 O -0.555592 -0.499050 16 O -0.548558 -0.543573 17 O -0.539018 -0.473645 18 O -0.534128 -0.487103 19 O -0.523544 -0.436748 20 O -0.522522 -0.393912 21 O -0.480350 -0.458391 22 O -0.476080 -0.442094 23 O -0.459286 -0.434135 24 O -0.433021 -0.302708 25 O -0.428159 -0.264089 26 O -0.421127 -0.258113 27 O -0.406535 -0.303774 28 O -0.372863 -0.395687 29 O -0.361020 -0.390397 30 V -0.007552 -0.287261 31 V -0.007473 -0.285220 32 V 0.024092 -0.191583 33 V 0.076914 -0.243508 34 V 0.096674 -0.192242 35 V 0.107086 -0.157887 36 V 0.122457 -0.172061 37 V 0.133577 -0.123951 38 V 0.138747 -0.114761 39 V 0.145589 -0.223728 40 V 0.159391 -0.193466 41 V 0.162823 -0.175591 42 V 0.164762 -0.183517 43 V 0.169621 -0.270385 44 V 0.172263 -0.200697 45 V 0.177261 -0.212090 46 V 0.187928 -0.248189 47 V 0.197848 -0.259573 48 V 0.204114 -0.266051 49 V 0.206694 -0.257915 50 V 0.209459 -0.234427 51 V 0.211512 -0.228983 52 V 0.214946 -0.200665 53 V 0.322221 -0.117598 54 V 0.327311 -0.116749 55 V 0.329605 -0.111707 56 V 0.345355 -0.076459 57 V 0.362048 -0.039394 Total kinetic energy from orbitals=-3.445633157950D+01 Exact polarizability: 112.849 0.000 89.451 0.000 0.000 42.433 Approx polarizability: 83.515 0.000 79.040 0.000 0.000 32.956 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 --- -2.8308 -0.9832 -0.0875 -0.0094 0.4692 1.6985 Low frequencies --- 51.5817 127.8419 230.4196 Diagonal vibrational polarizability: 47.8227825 41.0217730 108.7775510 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 -- 51.5817 127.8419 230.4196 Red. masses -- 5.0463 3.8454 3.5022 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 7.7761 0.0000 12.2108 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 8 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 9 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 10 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 11 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 12 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 13 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 14 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 15 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 16 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 17 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 18 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 19 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 4 5 6 A A A Frequencies -- 263.4051 298.7353 299.2856 Red. masses -- 3.2579 10.8267 5.8767 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0001 13.1225 20.9321 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.17 0.01 0.00 -0.03 0.25 0.00 2 6 0.00 0.00 0.03 0.17 -0.01 0.00 0.03 0.25 0.00 3 6 0.00 0.00 -0.02 0.21 -0.03 0.00 0.16 0.04 0.00 4 6 0.00 0.00 -0.04 0.24 0.00 0.00 0.07 -0.16 0.00 5 6 0.00 0.00 0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 6 6 0.00 0.00 0.02 0.21 0.03 0.00 -0.16 0.04 0.00 7 1 0.00 0.00 -0.03 0.21 -0.03 0.00 0.37 0.04 0.00 8 1 0.00 0.00 -0.09 0.22 0.02 0.00 0.14 -0.28 0.00 9 1 0.00 0.00 0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 10 1 0.00 0.00 0.03 0.21 0.03 0.00 -0.37 0.04 0.00 11 6 0.00 0.00 0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 12 1 0.03 -0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 13 1 -0.03 0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 14 6 0.00 0.00 -0.18 0.08 0.12 0.00 0.05 0.16 0.00 15 1 0.03 0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 16 1 -0.03 -0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 17 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 18 8 0.00 -0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 19 8 0.00 0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 7 8 9 A A A Frequencies -- 324.9287 403.9902 450.0195 Red. masses -- 2.6821 2.5577 6.7350 Frc consts -- 0.1668 0.2459 0.8036 IR Inten -- 7.9678 14.2633 151.1840 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 0.18 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 0.18 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 0.08 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.05 0.05 -0.05 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.05 -0.05 -0.05 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 0.08 0.00 7 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 0.08 0.00 8 1 0.00 0.00 0.04 0.00 0.00 0.12 0.11 -0.15 0.00 9 1 0.00 0.00 0.04 0.00 0.00 0.12 -0.11 -0.15 0.00 10 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 0.08 0.00 11 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.09 -0.13 0.00 12 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 -0.30 -0.17 0.00 13 1 0.01 0.30 0.36 0.13 -0.12 -0.12 -0.30 -0.17 0.00 14 6 0.00 0.00 0.11 0.00 0.00 0.00 0.09 -0.13 0.00 15 1 0.01 -0.30 0.36 0.13 0.12 -0.12 0.30 -0.17 0.00 16 1 -0.01 0.30 0.36 -0.13 -0.12 -0.12 0.30 -0.17 0.00 17 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 -0.27 0.00 18 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 0.23 0.00 19 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 0.23 0.00 10 11 12 A A A Frequencies -- 454.9638 495.8712 535.1863 Red. masses -- 2.3523 12.6015 6.0897 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 151.6321 0.4664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 7 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 8 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 9 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 10 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 11 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 12 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 13 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 14 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 15 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 16 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 17 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 19 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 586.9466 637.9518 796.5454 Red. masses -- 6.5185 2.5557 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 22.9854 0.0000 43.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 8 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 9 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 10 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 11 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 12 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 13 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 14 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 15 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 16 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 17 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 19 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 16 17 18 A A A Frequencies -- 797.9096 824.5972 850.0598 Red. masses -- 4.5348 5.8581 6.3761 Frc consts -- 1.7010 2.3469 2.7146 IR Inten -- 38.4310 12.0035 198.6594 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.09 -0.05 0.00 0.00 -0.02 0.00 2 6 0.01 0.01 0.00 -0.09 -0.05 0.00 0.00 -0.02 0.00 3 6 0.03 0.06 0.00 0.05 -0.24 0.00 -0.05 -0.01 0.00 4 6 -0.03 0.01 0.00 0.28 0.17 0.00 -0.08 -0.01 0.00 5 6 -0.03 -0.01 0.00 -0.28 0.17 0.00 0.08 -0.01 0.00 6 6 0.03 -0.06 0.00 -0.05 -0.24 0.00 0.05 -0.01 0.00 7 1 0.04 0.06 0.00 -0.15 -0.22 0.00 -0.10 -0.01 0.00 8 1 0.01 -0.06 0.00 0.30 0.08 0.00 -0.13 0.09 0.00 9 1 0.01 0.06 0.00 -0.30 0.08 0.00 0.13 0.09 0.00 10 1 0.04 -0.06 0.00 0.15 -0.22 0.00 0.10 -0.01 0.00 11 6 0.15 0.32 0.00 -0.13 0.14 0.00 0.24 0.30 0.00 12 1 0.26 0.32 -0.02 -0.20 0.13 -0.02 0.25 0.27 -0.03 13 1 0.26 0.32 0.02 -0.20 0.13 0.02 0.25 0.27 0.03 14 6 0.15 -0.32 0.00 0.13 0.14 0.00 -0.24 0.30 0.00 15 1 0.26 -0.32 0.02 0.20 0.13 -0.02 -0.25 0.27 -0.03 16 1 0.26 -0.32 -0.02 0.20 0.13 0.02 -0.25 0.27 0.03 17 16 -0.12 0.00 0.00 0.00 -0.04 0.00 0.00 -0.25 0.00 18 8 -0.04 0.00 -0.07 0.00 0.02 0.00 0.00 0.02 0.00 19 8 -0.04 0.00 0.07 0.00 0.02 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 874.6258 885.0649 900.1922 Red. masses -- 1.4867 2.9396 1.8409 Frc consts -- 0.6701 1.3567 0.8789 IR Inten -- 0.0000 11.8159 61.7332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 7 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 8 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 9 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 10 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 11 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 12 1 0.07 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 13 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 14 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 15 1 0.07 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 16 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 17 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 22 23 24 A A A Frequencies -- 913.2305 956.4804 983.6269 Red. masses -- 1.4437 1.4839 1.6450 Frc consts -- 0.7094 0.7998 0.9377 IR Inten -- 0.0000 1.9718 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 8 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 9 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 10 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 11 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 12 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 13 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 14 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 15 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 16 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 17 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1028.4417 1036.0611 1052.3992 Red. masses -- 15.5987 1.2137 1.1908 Frc consts -- 9.7207 0.7676 0.7770 IR Inten -- 438.4303 93.1826 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 2 6 -0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 3 6 0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 4 6 -0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 7 1 -0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 8 1 0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 9 1 0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 10 1 -0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 11 6 -0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 12 1 0.10 -0.07 0.05 -0.48 0.00 -0.05 0.49 0.02 0.04 13 1 0.12 -0.07 -0.05 0.48 0.00 -0.05 -0.49 -0.02 0.04 14 6 -0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 15 1 0.12 0.07 -0.05 0.48 0.00 -0.05 0.49 -0.02 -0.04 16 1 0.10 0.07 0.05 -0.48 0.00 -0.05 -0.49 0.02 -0.04 17 16 -0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 18 8 0.32 0.00 0.50 0.02 0.00 0.03 0.00 0.00 0.00 19 8 0.32 0.00 -0.50 -0.02 0.00 0.03 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1076.2889 1136.9222 1146.4480 Red. masses -- 3.4480 1.4859 1.5243 Frc consts -- 2.3533 1.1316 1.1804 IR Inten -- 76.8466 16.4577 7.7238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 2 6 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 3 6 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 4 6 -0.06 0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.18 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 6 6 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 7 1 -0.49 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 8 1 0.23 -0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 9 1 0.23 0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 10 1 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 11 6 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 12 1 0.00 0.03 -0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 13 1 0.00 0.03 0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 14 6 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 15 1 0.00 -0.03 0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 16 1 0.00 -0.03 -0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 17 16 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 18 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1185.7187 1204.2265 1209.1096 Red. masses -- 6.3958 1.1305 1.1624 Frc consts -- 5.2980 0.9659 1.0012 IR Inten -- 627.7310 130.6437 29.9623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 2 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00 5 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 7 1 0.00 0.00 0.01 0.24 0.01 0.00 0.11 0.01 0.00 8 1 0.00 0.00 0.00 0.02 -0.02 0.00 -0.07 0.15 0.00 9 1 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.07 -0.15 0.00 10 1 0.00 0.00 0.01 -0.24 0.01 0.00 0.11 -0.01 0.00 11 6 0.00 0.00 -0.07 -0.04 -0.06 0.00 -0.05 -0.06 0.00 12 1 -0.33 -0.26 0.10 0.18 0.34 -0.26 0.19 0.34 -0.27 13 1 0.33 0.26 0.09 0.18 0.34 0.26 0.19 0.35 0.27 14 6 0.00 0.00 -0.07 0.04 -0.06 0.00 -0.05 0.06 0.00 15 1 0.33 -0.26 0.09 -0.18 0.34 -0.26 0.19 -0.35 0.27 16 1 -0.33 0.26 0.10 -0.18 0.34 0.26 0.19 -0.34 -0.27 17 16 0.00 0.00 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1219.2356 1232.4375 1246.4579 Red. masses -- 1.1973 1.2289 1.3703 Frc consts -- 1.0486 1.0998 1.2544 IR Inten -- 55.8759 119.5491 291.7928 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 0.03 0.00 0.03 0.03 0.00 2 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 0.03 -0.03 0.00 3 6 -0.03 0.00 0.00 0.05 0.02 0.00 0.05 -0.04 0.00 4 6 0.02 0.01 0.00 -0.02 0.05 0.00 -0.06 0.02 0.00 5 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 -0.06 -0.02 0.00 6 6 0.03 0.00 0.00 0.05 -0.02 0.00 0.05 0.04 0.00 7 1 0.05 0.00 0.00 0.31 0.02 0.00 0.05 -0.04 0.00 8 1 0.15 -0.22 0.00 -0.25 0.44 0.00 -0.21 0.26 0.00 9 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 -0.21 -0.26 0.00 10 1 -0.05 0.00 0.00 0.31 -0.02 0.00 0.05 0.04 0.00 11 6 -0.04 0.00 0.00 -0.04 0.03 0.00 0.08 0.00 0.00 12 1 0.39 -0.14 0.18 0.14 -0.16 0.16 -0.39 0.09 -0.15 13 1 0.39 -0.14 -0.18 0.14 -0.16 -0.16 -0.39 0.09 0.15 14 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.08 0.00 0.00 15 1 -0.39 -0.14 0.18 0.14 0.16 -0.16 -0.39 -0.09 0.15 16 1 -0.39 -0.14 -0.18 0.14 0.16 0.16 -0.39 -0.09 -0.15 17 16 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1256.0961 1288.6222 1374.3369 Red. masses -- 1.9390 1.5775 3.9683 Frc consts -- 1.8025 1.5434 4.4162 IR Inten -- 51.9258 0.2384 58.1375 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.14 0.00 0.07 0.00 0.00 0.22 -0.01 0.00 2 6 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.01 0.00 3 6 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 4 6 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 5 6 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 6 6 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 7 1 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 8 1 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 9 1 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 10 1 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 11 6 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 12 1 0.03 0.11 -0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 13 1 0.03 0.11 0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 14 6 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 15 1 -0.03 0.11 -0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 16 1 -0.03 0.11 0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 17 16 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 19 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 1498.3639 1519.2201 1642.0489 Red. masses -- 5.1515 5.5943 10.3481 Frc consts -- 6.8142 7.6074 16.4393 IR Inten -- 6.2101 78.3742 0.7412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.29 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.29 0.00 0.21 0.34 0.00 3 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.07 -0.21 0.00 4 6 -0.25 0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 5 6 0.25 0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 6 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.07 0.21 0.00 7 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 0.08 -0.12 0.00 8 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 9 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 10 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.08 0.12 0.00 11 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 12 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 13 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 14 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 15 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 16 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1660.0087 2657.8712 2659.1748 Red. masses -- 11.3501 1.0841 1.0854 Frc consts -- 18.4277 4.5120 4.5218 IR Inten -- 2.6594 0.0004 326.2644 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.05 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 12 1 -0.03 -0.02 0.03 0.07 -0.32 -0.38 -0.07 0.32 0.38 13 1 -0.03 -0.02 -0.03 -0.07 0.32 -0.38 0.07 -0.32 0.38 14 6 -0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 15 1 0.03 -0.02 0.03 0.07 0.32 0.38 0.07 0.32 0.38 16 1 0.03 -0.02 -0.03 -0.07 -0.32 0.38 -0.07 -0.32 0.38 17 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2740.0806 2745.4391 2747.2008 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7538 IR Inten -- 266.3816 24.1866 4.3542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 1 0.00 -0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 8 1 0.06 0.03 0.00 -0.02 -0.01 0.00 0.55 0.32 0.00 9 1 -0.06 0.03 0.00 -0.02 0.01 0.00 -0.55 0.32 0.00 10 1 0.00 -0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 11 6 0.01 -0.04 0.00 0.01 -0.04 0.00 0.00 0.01 0.00 12 1 -0.06 0.29 0.39 -0.06 0.29 0.38 0.01 -0.05 -0.06 13 1 -0.06 0.29 -0.39 -0.06 0.29 -0.38 0.01 -0.05 0.06 14 6 -0.01 -0.04 0.00 0.01 0.04 0.00 0.00 0.01 0.00 15 1 0.06 0.29 0.39 -0.06 -0.29 -0.38 -0.01 -0.05 -0.06 16 1 0.06 0.29 -0.39 -0.06 -0.29 0.38 -0.01 -0.05 0.06 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2753.8327 2758.3002 2767.5534 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 88.7023 331.1388 81.6019 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 8 1 -0.45 -0.26 0.00 0.25 0.15 0.00 0.41 0.24 0.00 9 1 -0.45 0.26 0.00 -0.25 0.15 0.00 0.41 -0.24 0.00 10 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 11 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 13 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 14 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 15 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 16 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.036722670.391793007.97309 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52752 0.67583 0.59999 Zero-point vibrational energy 357595.8 (Joules/Mol) 85.46746 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.21 183.94 331.52 378.98 429.81 (Kelvin) 430.60 467.50 581.25 647.48 654.59 713.45 770.01 844.48 917.87 1146.05 1148.01 1186.41 1223.04 1258.39 1273.41 1295.17 1313.93 1376.16 1415.22 1479.70 1490.66 1514.17 1548.54 1635.78 1649.48 1705.98 1732.61 1739.64 1754.21 1773.20 1793.37 1807.24 1854.04 1977.36 2155.81 2185.82 2362.54 2388.38 3824.08 3825.95 3942.36 3950.07 3952.60 3962.15 3968.57 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.336 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176796D-46 -46.752526 -107.651670 Total V=0 0.786104D+16 15.895480 36.600695 Vib (Bot) 0.240895D-60 -60.618172 -139.578499 Vib (Bot) 1 0.400706D+01 0.602826 1.388058 Vib (Bot) 2 0.159552D+01 0.202903 0.467202 Vib (Bot) 3 0.854624D+00 -0.068225 -0.157093 Vib (Bot) 4 0.736146D+00 -0.133036 -0.306326 Vib (Bot) 5 0.637059D+00 -0.195820 -0.450893 Vib (Bot) 6 0.635691D+00 -0.196754 -0.453043 Vib (Bot) 7 0.576821D+00 -0.238959 -0.550223 Vib (Bot) 8 0.439898D+00 -0.356648 -0.821213 Vib (Bot) 9 0.381060D+00 -0.419006 -0.964798 Vib (Bot) 10 0.375403D+00 -0.425503 -0.979756 Vib (Bot) 11 0.332656D+00 -0.478005 -1.100647 Vib (Bot) 12 0.297383D+00 -0.526684 -1.212735 Vib (Bot) 13 0.257810D+00 -0.588700 -1.355532 Vib (V=0) 0.107111D+03 2.029835 4.673867 Vib (V=0) 1 0.453813D+01 0.656877 1.512516 Vib (V=0) 2 0.217203D+01 0.336867 0.775664 Vib (V=0) 3 0.149014D+01 0.173228 0.398872 Vib (V=0) 4 0.138989D+01 0.142982 0.329228 Vib (V=0) 5 0.130984D+01 0.117219 0.269906 Vib (V=0) 6 0.130877D+01 0.116862 0.269085 Vib (V=0) 7 0.126336D+01 0.101528 0.233777 Vib (V=0) 8 0.116597D+01 0.066686 0.153549 Vib (V=0) 9 0.112865D+01 0.052561 0.121027 Vib (V=0) 10 0.112524D+01 0.051246 0.117998 Vib (V=0) 11 0.110055D+01 0.041610 0.095810 Vib (V=0) 12 0.108175D+01 0.034128 0.078583 Vib (V=0) 13 0.106255D+01 0.026351 0.060675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857297D+06 5.933131 13.661539 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001255 -0.000000239 -0.000001911 2 6 -0.000001276 0.000000250 -0.000001906 3 6 0.000004686 0.000000257 0.000000164 4 6 -0.000003378 0.000004558 -0.000005035 5 6 -0.000003387 -0.000004559 -0.000005007 6 6 0.000004698 -0.000000241 0.000000163 7 1 -0.000000342 -0.000000324 -0.000000809 8 1 -0.000000229 -0.000000483 0.000003357 9 1 -0.000000230 0.000000480 0.000003351 10 1 -0.000000341 0.000000312 -0.000000811 11 6 -0.000000667 -0.000001457 -0.000010040 12 1 -0.000008112 0.000006196 0.000009697 13 1 0.000008874 -0.000005521 0.000007006 14 6 -0.000000693 0.000001452 -0.000010043 15 1 0.000008873 0.000005515 0.000007018 16 1 -0.000008115 -0.000006194 0.000009684 17 16 -0.000007334 -0.000000002 -0.000146214 18 8 0.000039696 -0.000000002 0.000070866 19 8 -0.000031468 0.000000001 0.000070471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146214 RMS 0.000024815 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080805 RMS 0.000011058 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06598 0.07698 0.07738 Eigenvalues --- 0.08942 0.09144 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16736 0.21592 0.22425 0.24284 0.25033 Eigenvalues --- 0.25134 0.26293 0.26405 0.27466 0.28071 Eigenvalues --- 0.28309 0.28531 0.36961 0.39097 0.46345 Eigenvalues --- 0.46736 0.51631 0.52343 0.53748 0.54470 Eigenvalues --- 0.68759 Angle between quadratic step and forces= 64.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007827 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00000 0.00000 0.00000 0.00000 2.68187 R2 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R3 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R4 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R5 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R6 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63765 0.00000 0.00000 0.00001 0.00001 2.63767 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R14 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R15 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R16 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R17 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R18 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R19 2.73356 -0.00008 0.00000 -0.00019 -0.00019 2.73338 R20 2.73319 0.00008 0.00000 0.00018 0.00018 2.73338 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A3 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A8 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A9 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A12 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A15 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A16 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A17 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A18 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A19 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A20 1.94738 0.00000 0.00000 -0.00007 -0.00007 1.94732 A21 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A22 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A23 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A24 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A25 1.94738 0.00000 0.00000 -0.00007 -0.00007 1.94732 A26 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A27 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A28 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A29 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A30 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A31 1.72158 0.00000 0.00000 0.00000 0.00000 1.72158 A32 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A33 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A34 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A35 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A36 2.07465 0.00000 0.00000 -0.00003 -0.00003 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14154 0.00000 0.00000 -0.00006 -0.00006 -3.14159 D3 3.14154 0.00000 0.00000 0.00006 0.00006 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D6 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D7 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D8 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D9 2.12951 0.00000 0.00000 0.00007 0.00007 2.12959 D10 -2.12966 0.00000 0.00000 0.00007 0.00007 -2.12959 D11 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D12 -1.01214 0.00000 0.00000 0.00013 0.00013 -1.01201 D13 1.01187 0.00000 0.00000 0.00013 0.00013 1.01201 D14 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D15 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D16 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D17 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D18 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D19 2.12966 0.00000 0.00000 -0.00007 -0.00007 2.12959 D20 -2.12951 0.00000 0.00000 -0.00007 -0.00007 -2.12959 D21 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D22 -1.01187 0.00000 0.00000 -0.00013 -0.00013 -1.01201 D23 1.01214 0.00000 0.00000 -0.00013 -0.00013 1.01201 D24 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D25 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D26 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D27 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D28 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14151 0.00000 0.00000 0.00008 0.00008 -3.14159 D31 -3.14151 0.00000 0.00000 -0.00008 -0.00008 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D35 -3.14149 0.00000 0.00000 -0.00010 -0.00010 3.14159 D36 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D37 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D38 -1.99171 0.00000 0.00000 -0.00019 -0.00019 -1.99189 D39 1.99206 0.00000 0.00000 -0.00016 -0.00016 1.99189 D40 -2.12169 0.00000 0.00000 -0.00005 -0.00005 -2.12175 D41 2.16975 0.00000 0.00000 -0.00021 -0.00021 2.16954 D42 -0.12967 0.00000 0.00000 -0.00018 -0.00018 -0.12985 D43 2.12180 0.00000 0.00000 -0.00005 -0.00005 2.12175 D44 0.13006 0.00000 0.00000 -0.00020 -0.00020 0.12985 D45 -2.16936 0.00000 0.00000 -0.00018 -0.00018 -2.16954 D46 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D47 1.99171 0.00000 0.00000 0.00019 0.00019 1.99189 D48 -1.99206 0.00000 0.00000 0.00016 0.00016 -1.99189 D49 -2.12180 0.00000 0.00000 0.00005 0.00005 -2.12175 D50 -0.13006 0.00000 0.00000 0.00020 0.00020 -0.12985 D51 2.16936 0.00000 0.00000 0.00018 0.00018 2.16954 D52 2.12169 0.00000 0.00000 0.00005 0.00005 2.12175 D53 -2.16975 0.00000 0.00000 0.00021 0.00021 -2.16954 D54 0.12967 0.00000 0.00000 0.00018 0.00018 0.12985 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000303 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-2.236218D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,14) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,11) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1099 -DE/DX = 0.0 ! ! R14 R(11,13) 1.11 -DE/DX = 0.0 ! ! R15 R(11,17) 1.7795 -DE/DX = 0.0 ! ! R16 R(14,15) 1.11 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1099 -DE/DX = 0.0 ! ! R18 R(14,17) 1.7795 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4465 -DE/DX = -0.0001 ! ! R20 R(17,19) 1.4463 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.1315 -DE/DX = 0.0 ! ! A2 A(2,1,14) 115.4238 -DE/DX = 0.0 ! ! A3 A(6,1,14) 124.4447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1315 -DE/DX = 0.0 ! ! A5 A(1,2,11) 115.4238 -DE/DX = 0.0 ! ! A6 A(3,2,11) 124.4447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4004 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.4122 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.1874 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.5381 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.9938 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4682 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9938 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5381 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4004 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.4122 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1874 -DE/DX = 0.0 ! ! A19 A(2,11,12) 111.5692 -DE/DX = 0.0 ! ! A20 A(2,11,13) 111.5769 -DE/DX = 0.0 ! ! A21 A(2,11,17) 105.2566 -DE/DX = 0.0 ! ! A22 A(12,11,13) 104.0913 -DE/DX = 0.0 ! ! A23 A(12,11,17) 112.2716 -DE/DX = 0.0 ! ! A24 A(13,11,17) 112.2587 -DE/DX = 0.0 ! ! A25 A(1,14,15) 111.5769 -DE/DX = 0.0 ! ! A26 A(1,14,16) 111.5692 -DE/DX = 0.0 ! ! A27 A(1,14,17) 105.2566 -DE/DX = 0.0 ! ! A28 A(15,14,16) 104.0913 -DE/DX = 0.0 ! ! A29 A(15,14,17) 112.2587 -DE/DX = 0.0 ! ! A30 A(16,14,17) 112.2716 -DE/DX = 0.0 ! ! A31 A(11,17,14) 98.6392 -DE/DX = 0.0 ! ! A32 A(11,17,18) 109.3527 -DE/DX = 0.0 ! ! A33 A(11,17,19) 109.364 -DE/DX = 0.0 ! ! A34 A(14,17,18) 109.3527 -DE/DX = 0.0 ! ! A35 A(14,17,19) 109.364 -DE/DX = 0.0 ! ! A36 A(18,17,19) 118.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -179.9968 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -180.0032 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0012 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9987 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0023 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) 0.0022 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) 122.0121 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -122.0206 -DE/DX = 0.0 ! ! D11 D(2,1,14,17) 0.0014 -DE/DX = 0.0 ! ! D12 D(6,1,14,15) -57.9912 -DE/DX = 0.0 ! ! D13 D(6,1,14,16) 57.976 -DE/DX = 0.0 ! ! D14 D(6,1,14,17) -180.0019 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0012 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) 180.0013 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) 179.9977 -DE/DX = 0.0 ! ! D18 D(11,2,3,7) -0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) 122.0206 -DE/DX = 0.0 ! ! D20 D(1,2,11,13) -122.0121 -DE/DX = 0.0 ! ! D21 D(1,2,11,17) -0.0014 -DE/DX = 0.0 ! ! D22 D(3,2,11,12) -57.976 -DE/DX = 0.0 ! ! D23 D(3,2,11,13) 57.9912 -DE/DX = 0.0 ! ! D24 D(3,2,11,17) 180.0019 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 179.9944 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) -180.0013 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.0058 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -180.0045 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -179.9955 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 180.0013 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 180.0056 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0057 -DE/DX = 0.0 ! ! D37 D(2,11,17,14) 0.002 -DE/DX = 0.0 ! ! D38 D(2,11,17,18) -114.1164 -DE/DX = 0.0 ! ! D39 D(2,11,17,19) 114.1365 -DE/DX = 0.0 ! ! D40 D(12,11,17,14) -121.5641 -DE/DX = 0.0 ! ! D41 D(12,11,17,18) 124.3176 -DE/DX = 0.0 ! ! D42 D(12,11,17,19) -7.4296 -DE/DX = 0.0 ! ! D43 D(13,11,17,14) 121.5701 -DE/DX = 0.0 ! ! D44 D(13,11,17,18) 7.4517 -DE/DX = 0.0 ! ! D45 D(13,11,17,19) -124.2954 -DE/DX = 0.0 ! ! D46 D(1,14,17,11) -0.002 -DE/DX = 0.0 ! ! D47 D(1,14,17,18) 114.1164 -DE/DX = 0.0 ! ! D48 D(1,14,17,19) -114.1365 -DE/DX = 0.0 ! ! D49 D(15,14,17,11) -121.5701 -DE/DX = 0.0 ! ! D50 D(15,14,17,18) -7.4517 -DE/DX = 0.0 ! ! D51 D(15,14,17,19) 124.2954 -DE/DX = 0.0 ! ! D52 D(16,14,17,11) 121.5641 -DE/DX = 0.0 ! ! D53 D(16,14,17,18) -124.3176 -DE/DX = 0.0 ! ! D54 D(16,14,17,19) 7.4296 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RPM6|ZDO|C8H8O2S1|AC4515|09-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.7450820908,-0.7096374566,-0.0821404471|C,0 .7451595914,0.7095501477,-0.0821905109|C,1.9463767983,1.4088542024,-0. 1775466922|C,3.1512452168,0.6977113397,-0.2731740239|C,3.1511689921,-0 .6980749218,-0.2731249169|C,1.9462229021,-1.4090794383,-0.1774473781|H ,1.9517548812,2.4972685878,-0.1779858166|H,4.0918347979,1.2422644892,- 0.3479340136|H,4.0916991008,-1.2427360465,-0.3478464868|H,1.9514820993 ,-2.4974944084,-0.1778097289|C,-0.5967838644,1.3495381361,0.0243682312 |H,-0.6605984895,2.0190307801,0.9073143732|H,-0.7993773968,2.018926278 2,-0.8375389458|C,-0.5969312097,-1.3494713687,0.0244634701|H,-0.799597 8328,-2.0188980975,-0.8373965756|H,-0.6608189245,-2.0188947014,0.90745 68973|S,-1.7531748181,0.00009976,0.1162089448|O,-2.5848373533,0.000103 4132,-1.0673518756|O,-2.3880305817,0.0001803048,1.4157734953||Version= EM64W-G09RevD.01|State=1-A|HF=-0.1016452|RMSD=7.085e-010|RMSF=2.482e-0 05|ZeroPoint=0.1362011|Thermal=0.1452333|Dipole=2.1893757,-0.0001256,- 0.172973|DipoleDeriv=0.2562439,0.1474518,-0.0131559,0.4814585,0.057547 7,-0.0382243,-0.0131581,-0.0117077,0.0915558,0.2561753,-0.1474744,-0.0 131413,-0.4814812,0.0576199,0.0382281,-0.0131228,0.0117116,0.0915523,- 0.1295858,0.0479857,-0.0044124,-0.0036725,-0.2557562,0.0002931,-0.0044 083,-0.0038065,-0.1848644,-0.2619953,-0.0665458,0.0086478,0.0120054,-0 .1463192,-0.0009472,0.0086384,0.0052706,-0.1537761,-0.2619893,0.066559 1,0.0086432,-0.0119921,-0.1463255,0.0009458,0.0086387,-0.0052721,-0.15 37758,-0.1295906,-0.0479998,-0.0044091,0.0036584,-0.2557511,-0.0002876 ,-0.0044082,0.003812,-0.1848646,0.0879557,0.0093841,0.0058571,0.034740 4,0.3141981,-0.0027598,0.005853,-0.0007481,0.1612749,0.2734767,0.10263 37,-0.0093901,0.1119985,0.1414734,-0.0088923,-0.0093922,-0.0081497,0.1 560043,0.2734533,-0.1026487,-0.0093819,-0.1120135,0.1414981,0.0088943, -0.0093834,0.0081518,0.1560031,0.0879509,-0.009359,0.005858,-0.0347152 ,0.3142032,0.0027484,0.0058555,0.0007366,0.1612747,-1.3185678,-0.01862 89,0.0250031,0.1575449,-1.1346331,-0.0125575,0.0250411,0.001499,-1.004 4946,0.2117265,-0.045405,-0.012005,-0.0460891,0.3127321,0.0358445,0.01 71823,0.0948725,0.2910073,0.2129358,-0.0598387,0.0245214,-0.051167,0.3 127471,-0.0281275,-0.0046747,-0.0865565,0.2898648,-1.3185829,0.0186508 ,0.0250032,-0.157523,-1.1346171,0.012564,0.025052,-0.0014925,-1.004495 4,0.2129479,0.0598513,0.0245202,0.0511776,0.312743,0.0281233,-0.004668 9,0.0865554,0.2898567,0.2117365,0.0454152,-0.0120121,0.0461013,0.31271 29,-0.0358447,0.0171687,-0.0948759,0.2910165,4.2037218,-0.0000824,-0.0 604865,-0.0000824,2.7340011,0.0000284,-0.0605098,0.0000284,3.4467691,- 1.4889589,0.000022,-0.1800024,0.0000108,-0.9690253,-0.0000024,-0.49942 26,0.0000151,-1.314878,-1.378899,0.0000291,0.1903299,0.0000404,-0.9689 461,-0.0000265,0.5097058,-0.0000439,-1.4250357|Polar=112.4082492,-0.00 14506,89.4514354,-5.5539013,-0.0013376,42.8734778|HyperPolar=216.60261 47,-0.0123658,-3.473305,0.0006084,-4.5253014,0.0032037,0.2937893,79.64 77838,-0.0050407,-18.9174029|PG=C01 [X(C8H8O2S1)]|NImag=0||0.72893377, -0.02634867,0.62877337,-0.04551894,0.00206762,0.15919286,-0.07897874,0 .05940341,0.00120168,0.72893948,-0.05942432,-0.27123042,0.00472350,0.0 2633455,0.62876732,0.00120535,-0.00470900,-0.06390710,-0.04552100,-0.0 0209577,0.15919316,0.04974461,-0.13479913,-0.00359947,-0.26567021,-0.0 4434774,0.01610569,0.65471371,-0.02849223,-0.04183110,0.00226283,-0.17 239452,-0.15985331,0.01368553,0.00866330,0.61673956,-0.00360272,0.0107 0205,0.00464013,0.01610989,0.00352017,-0.06401021,-0.04081815,-0.00069 494,0.14374064,-0.03440311,0.04765702,0.00247502,-0.09367541,-0.053193 26,0.00782304,-0.25381419,0.15949729,0.01502645,0.61160521,0.04750638, -0.09016803,-0.00376860,0.05555223,0.10156555,-0.00441338,0.02811229,- 0.15096198,-0.00222886,-0.01497315,0.64892909,0.00247467,-0.00378065,- 0.00340430,0.00782010,0.00421976,0.00423546,0.01503018,-0.01265916,-0. 06567102,-0.03728062,0.00116862,0.14508846,-0.09367566,0.05321514,0.00 781977,-0.03441350,-0.04766293,0.00247879,0.05248488,0.02997735,-0.003 68358,-0.09700966,0.06623535,0.00250430,0.61160846,-0.05553036,0.10156 581,0.00440566,-0.04751229,-0.09015710,0.00377445,0.13793733,-0.045809 02,-0.01094878,-0.06626008,-0.32498953,0.00526826,0.01497459,0.6489256 5,0.00782356,-0.00422748,0.00423545,0.00247843,0.00378649,-0.00340483, -0.00368634,-0.00237876,0.00639242,0.00250840,-0.00525029,-0.06563890, -0.03728182,-0.00120003,0.14508863,-0.26564652,0.04436043,0.01610108,0 .04976245,0.13478887,-0.00360922,-0.11441988,0.00134122,0.00890278,0.0 5246654,-0.13794832,-0.00367636,-0.25383466,-0.02809998,0.01503356,0.6 5471179,0.17240721,-0.15987820,-0.01368054,0.02848197,-0.04184985,-0.0 0225916,-0.00132889,-0.00730515,0.00010568,-0.02998834,-0.04578973,0.0 0238284,-0.15948498,-0.15094044,0.01266354,-0.00867033,0.61674156,0.01 609736,-0.00351517,-0.06400900,-0.00360590,-0.01069838,0.00464104,0.00 890286,-0.00010635,-0.00297979,-0.00368028,0.01095286,0.00639148,0.015 03795,0.00223323,-0.06567208,-0.04081748,0.00066604,0.14374054,-0.0022 1522,-0.00076683,0.00063284,-0.00698565,-0.02975702,0.00104014,-0.0341 8880,-0.00125203,-0.00060129,-0.00645746,0.02856159,0.00095027,-0.0025 7078,0.00110814,0.00061630,0.00015412,-0.00006634,-0.00000770,0.053678 03,-0.00153622,-0.00082352,0.00012206,-0.01587066,-0.02561287,0.001260 13,-0.00113258,-0.21977381,0.00009204,0.01438323,-0.02661616,-0.001141 21,0.00139115,-0.00031457,-0.00011036,-0.00000389,0.00062925,0.0000002 6,0.00165441,0.27292196,0.00063274,0.00006134,0.00570760,0.00103961,0. 00236223,0.00602889,-0.00060057,0.00010120,-0.04171692,0.00095005,-0.0 0226618,0.00544606,0.00061625,-0.00008815,0.00514398,-0.00000735,0.000 00533,0.00005763,-0.00238972,-0.00013446,0.02376411,0.00017647,-0.0004 0900,0.00001339,-0.00199521,0.00210906,0.00057961,-0.04053676,-0.00444 415,0.00365370,-0.17195560,-0.08006405,0.01035230,-0.00278896,-0.01215 243,0.00066439,0.00008519,0.00022234,0.00042413,-0.00030869,0.00056586 ,-0.00006854,0.21649703,0.00012103,-0.00008325,-0.00000961,0.00103401, -0.00083908,-0.00008169,0.00997689,0.00679849,-0.00079229,-0.07998254, -0.08030704,0.00635638,-0.02658476,-0.03085262,0.00211292,0.00034602,- 0.00313127,-0.00002708,0.00087432,0.00052192,-0.00006953,0.09418748,0. 10858276,0.00001364,0.00003201,0.00034394,0.00057965,-0.00016677,0.005 25723,0.00365219,0.00035333,0.00517808,0.01035322,0.00636235,-0.042530 65,0.00066528,0.00096726,0.00551562,0.00042342,-0.00001756,0.00538989, -0.00006848,-0.00004496,-0.00116606,-0.01533438,-0.00748684,0.02474544 ,-0.00199556,-0.00210889,0.00057977,0.00017650,0.00040897,0.00001336,0 .00008512,-0.00022266,0.00042415,-0.00278473,0.01214942,0.00066330,-0. 17193813,0.08007479,0.01034596,-0.04053737,0.00444958,0.00365347,0.000 07159,0.00013390,-0.00003189,0.00092828,-0.00014109,-0.00017661,0.2164 7646,-0.00103384,-0.00083872,0.00008205,-0.00012106,-0.00008328,0.0000 0964,-0.00034634,-0.00313120,0.00002763,0.02658175,-0.03085707,-0.0021 1044,0.07999328,-0.08032542,-0.00635485,-0.00997147,0.00679912,0.00079 178,0.00042015,-0.00024933,-0.00003335,0.00014089,-0.00074819,-0.00001 117,-0.09420034,0.10860439,0.00057974,0.00016714,0.00525721,0.00001364 ,-0.00003199,0.00034394,0.00042345,0.00001811,0.00538989,0.00066330,-0 .00096477,0.00551583,0.01034689,-0.00636082,-0.04252976,0.00365286,-0. 00035384,0.00517805,-0.00003190,-0.00001063,-0.00032732,-0.00017662,0. 00001116,-0.00128109,-0.01532692,0.00748260,0.02474438,-0.00698066,0.0 2975506,0.00103791,-0.00221496,0.00076703,0.00063277,0.00015412,0.0000 6639,-0.00000770,-0.00257105,-0.00110785,0.00061639,-0.00646215,-0.028 56372,0.00095241,-0.03418853,0.00123172,-0.00060139,0.00000315,0.00000 163,-0.00006937,0.00007153,-0.00042018,-0.00003187,-0.00030884,-0.0008 7423,-0.00006841,0.05367767,0.01586870,-0.02561811,-0.00125802,0.00153 642,-0.00082378,-0.00012167,0.00000394,0.00062924,-0.00000030,-0.00139 086,-0.00031428,0.00011068,-0.01438537,-0.02661123,0.00114336,0.001112 26,-0.21977409,-0.00007942,-0.00000167,-0.00025416,0.00000009,-0.00013 393,-0.00024927,0.00001063,-0.00056577,0.00052209,0.00004485,-0.001630 63,0.27292235,0.00103823,-0.00236012,0.00602915,0.00063262,-0.00006095 ,0.00570761,-0.00000735,-0.00000537,0.00005763,0.00061636,0.00008847,0 .00514397,0.00095131,0.00226834,0.00544582,-0.00060066,-0.00008857,-0. 04171690,-0.00006937,-0.00000013,-0.00086534,-0.00003187,0.00003334,-0 .00032732,-0.00006849,0.00006942,-0.00116607,-0.00238959,0.00011714,0. 02376408,-0.01440239,0.02150541,0.00157954,-0.20987000,0.06836415,0.01 189973,-0.04594797,0.00680575,0.00401817,-0.00173392,-0.00261278,0.000 58350,-0.00077260,0.00053292,0.00007388,0.00195335,0.00125692,0.000252 44,-0.00018267,0.00080466,-0.00017529,-0.00006005,0.00071684,-0.000030 84,0.00069838,-0.00035117,-0.00012928,-0.00034691,-0.00061906,-0.00002 029,0.44781390,0.02727351,-0.03615610,-0.00216426,0.08038142,-0.087982 80,-0.00638205,-0.00562178,0.00983425,0.00044608,-0.00163860,-0.000567 29,0.00012999,0.00097790,0.00047000,-0.00007757,-0.00103679,-0.0023137 4,0.00008242,0.00071387,-0.00132522,-0.00005667,-0.00057574,0.00003654 ,0.00004573,-0.00033799,0.00025050,0.00002682,0.00039060,-0.00001490,- 0.00003100,-0.06244945,0.43588525,0.00157944,-0.00170629,0.00536917,0. 01189767,-0.00542735,-0.06098500,0.00401931,-0.00054063,0.00435358,0.0 0058313,0.00020755,0.00556623,0.00007393,-0.00004248,0.00015382,0.0002 5264,-0.00009951,0.00511315,-0.00017519,-0.00006383,-0.00237566,-0.000 03083,-0.00005689,-0.00044564,-0.00012932,0.00002786,-0.00091998,-0.00 002027,0.00004911,-0.00060079,-0.00407181,0.00499296,0.39655095,-0.001 29363,0.00074044,0.00002183,-0.00974280,0.01939777,0.01978660,-0.00118 828,0.00021043,0.00015170,0.00019576,-0.00025067,-0.00057361,0.0001155 9,0.00014036,-0.00001429,-0.00024934,0.00015583,-0.00067344,-0.0004085 4,-0.00003178,0.00044084,-0.00003147,-0.00004390,0.00005909,-0.0000418 1,0.00002236,0.00010334,-0.00002826,0.00009226,0.00005000,-0.03615941, 0.00392240,0.00744424,0.04484732,0.00030758,-0.00043998,-0.00014292,0. 01529767,-0.01134380,-0.01334985,-0.00031329,-0.00030627,-0.00025988,0 .00004742,-0.00016863,0.00031379,-0.00023177,0.00005913,0.00003190,0.0 0009475,-0.00006490,0.00022327,-0.00027012,0.00049447,-0.00002529,0.00 006472,0.00007716,-0.00001203,0.00011685,-0.00007040,-0.00005806,-0.00 000147,-0.00005182,-0.00003819,0.00541733,-0.09603466,-0.08580452,-0.0 0816715,0.12342438,-0.00023444,0.00016966,0.00002500,0.01091968,-0.010 38978,-0.00388091,-0.00004770,0.00022675,-0.00012521,-0.00012887,-0.00 012156,0.00001344,-0.00005848,0.00002676,-0.00002291,0.00004695,0.0001 3275,-0.00002768,0.00021308,0.00010442,0.00017977,0.00003173,0.0000664 5,0.00003953,0.00004911,-0.00002463,0.00001384,-0.00001567,-0.00004617 ,0.00004408,0.00852107,-0.08665820,-0.14788270,-0.01243825,0.11017381, 0.17304102,-0.00122771,0.00070392,0.00017823,-0.01438279,0.02078797,-0 .01810822,-0.00117625,0.00017188,0.00001682,0.00030040,-0.00022810,0.0 0052790,0.00012347,0.00013409,-0.00000911,-0.00014596,0.00013303,0.000 69235,-0.00049541,-0.00004785,-0.00033283,-0.00004388,-0.00005383,-0.0 0004576,-0.00006423,0.00002599,-0.00009088,-0.00003181,0.00009839,-0.0 0003788,-0.04144903,0.01756148,-0.02447485,0.00458674,0.00008729,-0.00 104715,0.05193260,0.00032618,-0.00043989,0.00009257,0.01720582,-0.0113 3711,0.01076551,-0.00026857,-0.00030632,0.00030591,-0.00000270,-0.0001 6850,-0.00031723,-0.00023394,0.00005903,0.00000500,0.00005841,-0.00006 494,-0.00023537,-0.00026272,0.00049438,0.00006756,0.00006582,0.0000771 4,0.00000164,0.00012454,-0.00007040,0.00003890,0.00000458,-0.00005181, 0.00003794,0.01890793,-0.09600117,0.08384519,-0.00059659,0.00642735,-0 .00428678,-0.02545980,0.12338829,0.00043508,-0.00028465,-0.00004111,-0 .00923979,0.00719342,0.00076026,0.00021615,-0.00025702,-0.00013557,0.0 0008297,0.00015956,-0.00009162,0.00003518,-0.00004854,-0.00003080,-0.0 0002814,-0.00015577,-0.00013092,-0.00010501,-0.00009813,0.00026704,-0. 00001842,-0.00005870,0.00005193,-0.00003667,0.00002081,0.00003624,0.00 002781,0.00003105,0.00004764,-0.02555643,0.08492151,-0.14261178,-0.003 58037,0.00432335,-0.02433001,0.03181931,-0.10747286,0.16597274,-0.2098 8629,-0.06835003,0.01190526,-0.01440772,-0.02150768,0.00158129,0.00195 333,-0.00125737,0.00025252,-0.00077276,-0.00053278,0.00007392,-0.00173 346,0.00261294,0.00058330,-0.04594810,-0.00679937,0.00401860,-0.000346 89,0.00061910,-0.00002033,0.00069845,0.00035111,-0.00012931,-0.0000600 7,-0.00071683,-0.00003079,-0.00018284,-0.00080479,-0.00017522,0.009424 49,-0.00375385,0.00015278,-0.00073008,0.00030028,-0.00032267,-0.000812 38,0.00012777,0.00030221,0.44782759,-0.08036730,-0.08796573,0.00638266 ,-0.02727577,-0.03615050,0.00216702,0.00103634,-0.00231372,-0.00008192 ,-0.00097776,0.00047017,0.00007754,0.00163877,-0.00056777,-0.00012962, 0.00562816,0.00983439,-0.00044691,-0.00039056,-0.00001493,0.00003096,0 .00033793,0.00025042,-0.00002689,0.00057575,0.00003655,-0.00004576,-0. 00071401,-0.00132505,0.00005661,0.00375018,-0.02432881,-0.00029689,-0. 00102802,0.00022812,0.00157715,-0.00126432,0.00022814,-0.00139484,0.06 244789,0.43587088,0.01190394,0.00542796,-0.06098583,0.00158155,0.00170 905,0.00536890,0.00025258,0.00010000,0.00511315,0.00007400,0.00004246, 0.00015382,0.00058299,-0.00020719,0.00556625,0.00401898,0.00053980,0.0 0435358,-0.00002025,-0.00004914,-0.00060079,-0.00012935,-0.00002793,-0 .00091997,-0.00003086,0.00005686,-0.00044564,-0.00017514,0.00006378,-0 .00237567,0.00015255,0.00029939,0.01132088,0.00081733,0.00106863,-0.00 093810,-0.00083778,-0.00110286,-0.00085576,-0.00407677,-0.00499530,0.3 9655166,-0.01438694,-0.02078892,-0.01810793,-0.00122782,-0.00070383,0. 00017827,-0.00014598,-0.00013297,0.00069238,0.00012348,-0.00013409,-0. 00000910,0.00030042,0.00022809,0.00052791,-0.00117624,-0.00017179,0.00 001680,-0.00003182,-0.00009839,-0.00003788,-0.00006425,-0.00002600,-0. 00009088,-0.00004388,0.00005384,-0.00004577,-0.00049538,0.00004793,-0. 00033284,-0.00081226,0.00126438,-0.00083775,0.00007147,-0.00003534,-0. 00000156,0.00010734,0.00002019,0.00004185,-0.04145301,-0.01756916,-0.0 2448276,0.05193816,-0.01720614,-0.01133423,-0.01076268,-0.00032607,-0. 00043976,-0.00009256,-0.00005841,-0.00006489,0.00023529,0.00023394,0.0 0005903,-0.00000501,0.00000265,-0.00016852,0.00031718,0.00026868,-0.00 030633,-0.00030590,-0.00000458,-0.00005180,-0.00003793,-0.00012454,-0. 00007038,-0.00003889,-0.00006580,0.00007715,-0.00000164,0.00026282,0.0 0049435,-0.00006754,-0.00012763,0.00022820,0.00110287,0.00001933,-0.00 008260,-0.00010253,-0.00002022,-0.00020594,-0.00004734,-0.01891569,-0. 09600907,-0.08384579,0.02546984,0.12339788,-0.00923937,-0.00719156,0.0 0076153,0.00043513,0.00028463,-0.00004112,-0.00002812,0.00015577,-0.00 013095,0.00003516,0.00004853,-0.00003081,0.00008295,-0.00015956,-0.000 09164,0.00021616,0.00025701,-0.00013557,0.00002781,-0.00003104,0.00004 764,-0.00003666,-0.00002079,0.00003624,-0.00001841,0.00005870,0.000051 92,-0.00010502,0.00009812,0.00026704,0.00030237,0.00139473,-0.00085593 ,-0.00001127,-0.00009820,-0.00000864,0.00004186,0.00004737,0.00023494, -0.02556437,-0.08492198,-0.14259989,0.03182925,0.10747238,0.16595759,- 0.00974659,-0.01939655,0.01978943,-0.00129374,-0.00074035,0.00002190,- 0.00024936,-0.00015586,-0.00067346,0.00011560,-0.00014037,-0.00001428, 0.00019578,0.00025059,-0.00057367,-0.00118827,-0.00021032,0.00015175,- 0.00002827,-0.00009226,0.00005001,-0.00004183,-0.00002235,0.00010335,- 0.00003147,0.00004391,0.00005908,-0.00040850,0.00003191,0.00044084,-0. 00073000,0.00102818,0.00081714,0.00009744,0.00001247,-0.00001984,0.000 07147,-0.00001934,-0.00001126,-0.03616043,-0.00392841,0.00745389,0.004 58680,0.00059654,-0.00358089,0.04484911,-0.01529707,-0.01133833,0.0133 4821,-0.00030751,-0.00043987,0.00014295,-0.00009473,-0.00006489,-0.000 22319,0.00023176,0.00005912,-0.00003191,-0.00004747,-0.00016866,-0.000 31372,0.00031338,-0.00030627,0.00025988,0.00000146,-0.00005180,0.00003 819,-0.00011685,-0.00007038,0.00005806,-0.00006471,0.00007716,0.000012 02,0.00027023,0.00049443,0.00002522,-0.00030020,0.00022785,-0.00106880 ,-0.00001250,-0.00020589,0.00004996,0.00003532,-0.00008259,0.00009821, -0.00542327,-0.09602146,0.08580004,-0.00008716,0.00642730,-0.00432513, 0.00817485,0.12340704,0.01092189,0.01038911,-0.00388259,-0.00023444,-0 .00016960,0.00002500,0.00004694,-0.00013275,-0.00002765,-0.00005850,-0 .00002676,-0.00002290,-0.00012885,0.00012159,0.00001345,-0.00004775,-0 .00022673,-0.00012521,-0.00001566,0.00004618,0.00004408,0.00004912,0.0 0002463,0.00001384,0.00003173,-0.00006645,0.00003953,0.00021305,-0.000 10446,0.00017978,-0.00032282,-0.00157720,-0.00093792,-0.00001984,-0.00 004993,0.00024481,-0.00000155,0.00010253,-0.00000865,0.00853092,0.0866 5359,-0.14789487,-0.00104668,0.00428473,-0.02433000,-0.01245085,-0.110 16894,0.17305657,-0.04656592,0.01284143,0.00415607,-0.04656993,-0.0128 3463,0.00415718,-0.00124846,0.00205253,0.00006035,0.00129812,-0.000150 11,-0.00013378,0.00129819,0.00014992,-0.00013380,-0.00124915,-0.002052 78,0.00006053,0.00022267,-0.00160400,0.00004130,-0.00134118,-0.0007938 2,0.00012857,-0.00134116,0.00079398,0.00012852,0.00022295,0.00160400,0 .00004118,-0.08675348,-0.02924494,0.00058665,0.00198730,-0.01504743,-0 .00726718,0.00532579,-0.01207969,0.00753432,-0.08674770,0.02924264,0.0 0058438,0.00532875,0.01207721,0.00753194,0.00199080,0.01504427,-0.0072 6699,0.56722198,0.02393603,0.01295913,-0.00189951,-0.02392923,0.012963 35,0.00189853,0.00428089,-0.00350814,-0.00033953,-0.00046207,-0.000418 22,0.00003645,0.00046187,-0.00041830,-0.00003643,-0.00428113,-0.003507 41,0.00033974,-0.00094893,0.00021666,0.00007535,0.00054637,0.00006489, -0.00004334,-0.00054621,0.00006486,0.00004334,0.00094894,0.00021637,-0 .00007532,-0.02365190,-0.10819776,0.00187365,-0.01705711,-0.02221609,- 0.01150017,-0.01502618,-0.02221970,0.01405631,0.02364959,-0.10820383,- 0.00187168,0.01502413,-0.02222505,-0.01405531,0.01705353,-0.02221754,0 .01150302,-0.00000836,0.40228935,0.00415579,-0.00102161,0.00544254,0.0 0415759,0.00102063,0.00544234,0.00006037,-0.00016309,-0.00049527,-0.00 013369,0.00001202,-0.00037614,-0.00013372,-0.00001200,-0.00037614,0.00 006069,0.00016330,-0.00049531,0.00004120,0.00012731,0.00073858,0.00012 852,0.00006300,0.00026768,0.00012855,-0.00006300,0.00026768,0.00004112 ,-0.00012728,0.00073860,0.00059035,0.00232056,-0.07937756,-0.01333312, -0.01762180,0.00697413,0.01359869,0.01978114,0.00363712,0.00058843,-0. 00231859,-0.07937726,0.01359547,-0.01978080,0.00363951,-0.01333240,0.0 1762531,0.00697207,0.01839799,0.00001306,0.80062050,0.00140143,0.00155 629,0.00002693,0.00140139,-0.00155672,0.00002701,-0.00031131,-0.000213 35,0.00002133,-0.00049723,0.00001037,0.00002200,-0.00049725,-0.0000103 0,0.00002200,-0.00031120,0.00021345,0.00002130,0.00005479,0.00045684,0 .00003742,0.00037563,0.00024463,-0.00002171,0.00037562,-0.00024468,-0. 00002169,0.00005472,-0.00045685,0.00003745,-0.01283814,-0.01515108,-0. 01633051,-0.00167670,0.00025909,0.00145961,-0.00064789,0.00210101,-0.0 0083558,-0.01283428,0.01515165,-0.01633011,-0.00064837,-0.00210090,-0. 00083546,-0.00167675,-0.00025887,0.00145950,-0.18210241,0.00000050,-0. 17817539,0.19467590,-0.00124451,-0.00257665,0.00022835,0.00124417,-0.0 0257677,-0.00022821,-0.00084981,0.00061530,0.00006312,0.00011773,0.000 12054,-0.00000841,-0.00011769,0.00012055,0.00000841,0.00084989,0.00061 518,-0.00006314,0.00019707,-0.00009538,0.00002683,-0.00010946,-0.00002 833,0.00001331,0.00010943,-0.00002833,-0.00001331,-0.00019708,-0.00009 533,-0.00002684,-0.02016332,0.00299361,-0.01348774,0.00023980,-0.00061 183,0.00118410,0.00231023,0.00088616,0.00022095,0.02016415,0.00299127, 0.01348979,-0.00231017,0.00088662,-0.00022117,-0.00023963,-0.00061198, -0.00118419,0.00000074,-0.05784510,0.00000078,-0.00000112,0.04026872,0 .00128219,0.00196141,-0.00051256,0.00128189,-0.00196141,-0.00051241,-0 .00038480,0.00005342,0.00024876,-0.00035776,-0.00002712,0.00013989,-0. 00035775,0.00002716,0.00013989,-0.00038487,-0.00005340,0.00024877,0.00 004155,0.00028060,-0.00019585,0.00020163,0.00016013,-0.00010418,0.0002 0161,-0.00016016,-0.00010417,0.00004153,-0.00028061,-0.00019583,-0.012 72319,-0.00797624,0.00678551,0.00075137,0.00174587,0.00038841,-0.00151 349,0.00008931,-0.00345313,-0.01272374,0.00797790,0.00678399,-0.001513 33,-0.00008945,-0.00345311,0.00075119,-0.00174589,0.00038862,-0.171368 71,0.00000041,-0.31140811,0.20730491,-0.00000068,0.34188321,0.00115023 ,0.00122866,-0.00029242,0.00115023,-0.00122909,-0.00029233,-0.00024101 ,-0.00021899,0.00005688,-0.00042922,0.00001449,0.00006886,-0.00042923, -0.00001443,0.00006886,-0.00024089,0.00021908,0.00005686,0.00003630,0. 00040693,-0.00007449,0.00033571,0.00021636,-0.00004857,0.00033570,-0.0 0021640,-0.00004856,0.00003623,-0.00040695,-0.00007445,-0.00782963,-0. 01370161,0.01866333,-0.00035083,0.00206113,0.00034082,-0.00197002,-0.0 0001892,-0.00108352,-0.00782619,0.01370410,0.01866055,-0.00197002,0.00 001899,-0.00108339,-0.00035130,-0.00206097,0.00034102,-0.13099157,0.00 000928,0.14956460,0.01570621,-0.00000041,-0.01052936,0.13388325,-0.001 26428,-0.00257738,-0.00002950,0.00126377,-0.00257723,0.00002970,-0.000 84915,0.00061538,0.00007167,0.00011755,0.00012049,-0.00001018,-0.00011 746,0.00012051,0.00001017,0.00084928,0.00061526,-0.00007171,0.00019036 ,-0.00009539,-0.00005757,-0.00011020,-0.00002833,0.00000411,0.00011014 ,-0.00002831,-0.00000411,-0.00019038,-0.00009530,0.00005757,-0.0177844 6,0.00299685,0.01649557,0.00224648,0.00088658,-0.00058212,0.00005047,- 0.00061181,-0.00120716,0.01778670,0.00299152,-0.01649769,-0.00005035,- 0.00061160,0.00120737,-0.00224627,0.00088712,0.00058175,0.00000904,-0. 05779923,-0.00001894,0.00000003,0.01497183,-0.00000126,-0.00001127,0.0 4021910,-0.00154817,-0.00218172,-0.00026084,-0.00154802,0.00218206,-0. 00026100,0.00046297,-0.00001904,0.00017815,0.00044856,0.00002512,0.000 07172,0.00044856,-0.00002517,0.00007172,0.00046291,0.00001896,0.000178 15,-0.00007863,-0.00034912,-0.00017727,-0.00027187,-0.00019669,-0.0000 6418,-0.00027186,0.00019672,-0.00006420,-0.00007858,0.00034912,-0.0001 7729,0.01505606,0.01026284,0.00177798,0.00101755,-0.00041954,-0.003747 93,-0.00037542,-0.00176587,0.00068141,0.01505369,-0.01026457,0.0017798 7,-0.00037523,0.00176600,0.00068120,0.00101776,0.00041910,-0.00374800, 0.14276249,-0.00001856,-0.36283628,0.00211090,-0.00000195,-0.03706695, -0.17429509,0.00002232,0.40298463||0.00000126,0.00000024,0.00000191,0. 00000128,-0.00000025,0.00000191,-0.00000469,-0.00000026,-0.00000016,0. 00000338,-0.00000456,0.00000503,0.00000339,0.00000456,0.00000501,-0.00 000470,0.00000024,-0.00000016,0.00000034,0.00000032,0.00000081,0.00000 023,0.00000048,-0.00000336,0.00000023,-0.00000048,-0.00000335,0.000000 34,-0.00000031,0.00000081,0.00000067,0.00000146,0.00001004,0.00000811, -0.00000620,-0.00000970,-0.00000887,0.00000552,-0.00000701,0.00000069, -0.00000145,0.00001004,-0.00000887,-0.00000552,-0.00000702,0.00000811, 0.00000619,-0.00000968,0.00000733,0.,0.00014621,-0.00003970,0.,-0.0000 7087,0.00003147,0.,-0.00007047|||@ SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 11:49:44 2018.