Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5816. 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 05-Dec-2017 ****************************************** %chk=H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_pdt_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine gfprint pop=f ull ---------------------------------------------------------------------- 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 1.80641 2.04152 0.0602 C 1.16199 0.88733 0.31472 C 1.59186 -0.44246 -0.18847 C 2.80493 -0.75293 -0.67072 H 2.70282 2.079 -0.54843 C -0.22331 0.87588 0.9336 C 0.47378 -1.43441 -0.11212 H 3.61743 -0.03467 -0.68849 C -0.18122 -1.53743 1.15097 C -0.49023 -0.33175 1.73857 H -0.61473 -2.46976 1.49421 H -1.18236 -0.28415 2.57335 H 1.44687 2.9839 0.46026 H 3.02133 -1.74705 -1.0478 O -0.08318 -0.50094 -2.09755 S -0.99547 -0.40974 -0.93202 O -1.54805 0.99143 -0.65278 H 0.7005 -2.39625 -0.62875 H -0.54378 1.82378 1.35705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3462 estimate D2E/DX2 ! ! R2 R(1,5) 1.0842 estimate D2E/DX2 ! ! R3 R(1,13) 1.0851 estimate D2E/DX2 ! ! R4 R(2,3) 1.4854 estimate D2E/DX2 ! ! R5 R(2,6) 1.5173 estimate D2E/DX2 ! ! R6 R(3,4) 1.3418 estimate D2E/DX2 ! ! R7 R(3,7) 1.4966 estimate D2E/DX2 ! ! R8 R(4,8) 1.0846 estimate D2E/DX2 ! ! R9 R(4,14) 1.085 estimate D2E/DX2 ! ! R10 R(6,10) 1.4757 estimate D2E/DX2 ! ! R11 R(6,17) 2.07 estimate D2E/DX2 ! ! R12 R(6,19) 1.0865 estimate D2E/DX2 ! ! R13 R(7,9) 1.4266 estimate D2E/DX2 ! ! R14 R(7,16) 1.97 estimate D2E/DX2 ! ! R15 R(7,18) 1.1151 estimate D2E/DX2 ! ! R16 R(9,10) 1.3764 estimate D2E/DX2 ! ! R17 R(9,11) 1.084 estimate D2E/DX2 ! ! R18 R(10,12) 1.0854 estimate D2E/DX2 ! ! R19 R(15,16) 1.4829 estimate D2E/DX2 ! ! R20 R(16,17) 1.5319 estimate D2E/DX2 ! ! A1 A(2,1,5) 122.113 estimate D2E/DX2 ! ! A2 A(2,1,13) 121.0845 estimate D2E/DX2 ! ! A3 A(5,1,13) 116.8025 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.4012 estimate D2E/DX2 ! ! A5 A(1,2,6) 121.3756 estimate D2E/DX2 ! ! A6 A(3,2,6) 113.3063 estimate D2E/DX2 ! ! A7 A(2,3,4) 126.1947 estimate D2E/DX2 ! ! A8 A(2,3,7) 111.0929 estimate D2E/DX2 ! ! A9 A(4,3,7) 122.708 estimate D2E/DX2 ! ! A10 A(3,4,8) 121.9983 estimate D2E/DX2 ! ! A11 A(3,4,14) 121.1447 estimate D2E/DX2 ! ! A12 A(8,4,14) 116.8494 estimate D2E/DX2 ! ! A13 A(2,6,10) 113.1925 estimate D2E/DX2 ! ! A14 A(2,6,17) 105.7409 estimate D2E/DX2 ! ! A15 A(2,6,19) 114.9402 estimate D2E/DX2 ! ! A16 A(10,6,17) 110.3633 estimate D2E/DX2 ! ! A17 A(10,6,19) 116.6161 estimate D2E/DX2 ! ! A18 A(17,6,19) 93.5092 estimate D2E/DX2 ! ! A19 A(3,7,9) 115.852 estimate D2E/DX2 ! ! A20 A(3,7,16) 101.023 estimate D2E/DX2 ! ! A21 A(3,7,18) 113.3391 estimate D2E/DX2 ! ! A22 A(9,7,16) 93.6476 estimate D2E/DX2 ! ! A23 A(9,7,18) 116.1855 estimate D2E/DX2 ! ! A24 A(16,7,18) 114.0457 estimate D2E/DX2 ! ! A25 A(7,9,10) 114.6972 estimate D2E/DX2 ! ! A26 A(7,9,11) 121.743 estimate D2E/DX2 ! ! A27 A(10,9,11) 121.9021 estimate D2E/DX2 ! ! A28 A(6,10,9) 116.3196 estimate D2E/DX2 ! ! A29 A(6,10,12) 119.9325 estimate D2E/DX2 ! ! A30 A(9,10,12) 120.6573 estimate D2E/DX2 ! ! A31 A(7,16,15) 80.5779 estimate D2E/DX2 ! ! A32 A(7,16,17) 131.9843 estimate D2E/DX2 ! ! A33 A(15,16,17) 114.9263 estimate D2E/DX2 ! ! A34 A(6,17,16) 81.8243 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.2866 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -168.0096 estimate D2E/DX2 ! ! D3 D(13,1,2,3) -179.6883 estimate D2E/DX2 ! ! D4 D(13,1,2,6) 12.0155 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 17.2322 estimate D2E/DX2 ! ! D6 D(1,2,3,7) -162.0146 estimate D2E/DX2 ! ! D7 D(6,2,3,4) -173.6375 estimate D2E/DX2 ! ! D8 D(6,2,3,7) 7.1157 estimate D2E/DX2 ! ! D9 D(1,2,6,10) -150.9921 estimate D2E/DX2 ! ! D10 D(1,2,6,17) 88.0723 estimate D2E/DX2 ! ! D11 D(1,2,6,19) -13.5354 estimate D2E/DX2 ! ! D12 D(3,2,6,10) 39.5084 estimate D2E/DX2 ! ! D13 D(3,2,6,17) -81.4272 estimate D2E/DX2 ! ! D14 D(3,2,6,19) 176.9651 estimate D2E/DX2 ! ! D15 D(2,3,4,8) 3.0334 estimate D2E/DX2 ! ! D16 D(2,3,4,14) -177.9957 estimate D2E/DX2 ! ! D17 D(7,3,4,8) -177.8018 estimate D2E/DX2 ! ! D18 D(7,3,4,14) 1.1691 estimate D2E/DX2 ! ! D19 D(2,3,7,9) -51.2883 estimate D2E/DX2 ! ! D20 D(2,3,7,16) 48.2909 estimate D2E/DX2 ! ! D21 D(2,3,7,18) 170.714 estimate D2E/DX2 ! ! D22 D(4,3,7,9) 129.4341 estimate D2E/DX2 ! ! D23 D(4,3,7,16) -130.9867 estimate D2E/DX2 ! ! D24 D(4,3,7,18) -8.5635 estimate D2E/DX2 ! ! D25 D(2,6,10,9) -48.3908 estimate D2E/DX2 ! ! D26 D(2,6,10,12) 151.347 estimate D2E/DX2 ! ! D27 D(17,6,10,9) 69.8929 estimate D2E/DX2 ! ! D28 D(17,6,10,12) -90.3693 estimate D2E/DX2 ! ! D29 D(19,6,10,9) 174.9051 estimate D2E/DX2 ! ! D30 D(19,6,10,12) 14.643 estimate D2E/DX2 ! ! D31 D(2,6,17,16) 67.9144 estimate D2E/DX2 ! ! D32 D(10,6,17,16) -54.8412 estimate D2E/DX2 ! ! D33 D(19,6,17,16) -174.9428 estimate D2E/DX2 ! ! D34 D(3,7,9,10) 45.479 estimate D2E/DX2 ! ! D35 D(3,7,9,11) -148.9402 estimate D2E/DX2 ! ! D36 D(16,7,9,10) -58.6311 estimate D2E/DX2 ! ! D37 D(16,7,9,11) 106.9497 estimate D2E/DX2 ! ! D38 D(18,7,9,10) -177.7312 estimate D2E/DX2 ! ! D39 D(18,7,9,11) -12.1503 estimate D2E/DX2 ! ! D40 D(3,7,16,15) 63.7928 estimate D2E/DX2 ! ! D41 D(3,7,16,17) -51.3831 estimate D2E/DX2 ! ! D42 D(9,7,16,15) -178.9772 estimate D2E/DX2 ! ! D43 D(9,7,16,17) 65.847 estimate D2E/DX2 ! ! D44 D(18,7,16,15) -58.1376 estimate D2E/DX2 ! ! D45 D(18,7,16,17) -173.3135 estimate D2E/DX2 ! ! D46 D(7,9,10,6) 5.646 estimate D2E/DX2 ! ! D47 D(7,9,10,12) 165.7556 estimate D2E/DX2 ! ! D48 D(11,9,10,6) -159.9094 estimate D2E/DX2 ! ! D49 D(11,9,10,12) 0.2001 estimate D2E/DX2 ! ! D50 D(7,16,17,6) -7.0792 estimate D2E/DX2 ! ! D51 D(15,16,17,6) -107.1793 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 1.806407 2.041516 0.060204 2 6 0 1.161987 0.887331 0.314724 3 6 0 1.591861 -0.442461 -0.188470 4 6 0 2.804930 -0.752933 -0.670724 5 1 0 2.702820 2.079001 -0.548429 6 6 0 -0.223308 0.875878 0.933603 7 6 0 0.473784 -1.434406 -0.112124 8 1 0 3.617429 -0.034667 -0.688493 9 6 0 -0.181223 -1.537425 1.150969 10 6 0 -0.490229 -0.331745 1.738568 11 1 0 -0.614728 -2.469755 1.494210 12 1 0 -1.182356 -0.284146 2.573347 13 1 0 1.446869 2.983902 0.460264 14 1 0 3.021333 -1.747047 -1.047796 15 8 0 -0.083180 -0.500945 -2.097546 16 16 0 -0.995474 -0.409736 -0.932021 17 8 0 -1.548052 0.991426 -0.652777 18 1 0 0.700502 -2.396247 -0.628751 19 1 0 -0.543782 1.823778 1.357045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346180 0.000000 3 C 2.505596 1.485376 0.000000 4 C 3.056182 2.522070 1.341826 0.000000 5 H 1.084157 2.130558 2.778771 2.836412 0.000000 6 C 2.498256 1.517295 2.508367 3.794353 3.493730 7 C 3.726609 2.458920 1.496623 2.492124 4.183658 8 H 2.854975 2.808152 2.125852 1.084609 2.307319 9 C 4.236657 2.895334 2.477271 3.584843 4.927900 10 C 3.704566 2.498659 2.839160 4.103676 4.608429 11 H 5.316938 3.977176 3.436622 4.396416 5.989130 12 H 4.545030 3.459723 3.917777 5.161609 5.515845 13 H 1.085084 2.120837 3.490250 4.133691 1.847626 14 H 4.130002 3.500511 2.117493 1.085024 3.871623 15 O 3.832822 3.049064 2.540423 3.231175 4.100936 16 S 3.852751 2.809163 2.692256 3.824805 4.474186 17 O 3.586562 2.879445 3.482911 4.689516 4.389034 18 H 4.625087 3.447463 2.192179 2.670367 4.903425 19 H 2.693064 2.207491 3.476410 4.686700 3.773115 6 7 8 9 10 6 C 0.000000 7 C 2.630000 0.000000 8 H 4.267499 3.489122 0.000000 9 C 2.423438 1.426553 4.480141 0.000000 10 C 1.475659 2.360137 4.780349 1.376380 0.000000 11 H 3.414784 2.199344 5.348364 1.083965 2.155527 12 H 2.225801 3.358222 5.808595 2.143860 1.085431 13 H 2.730807 4.560260 3.891366 4.854910 4.047212 14 H 4.618807 2.731891 1.848425 3.890357 4.700848 15 O 3.332137 2.263505 3.987148 3.411268 3.861358 16 S 2.393658 1.970000 4.634529 2.504703 2.719081 17 O 2.070000 3.203871 5.266530 3.393643 2.930581 18 H 3.741815 1.115097 3.753544 2.163889 3.359198 19 H 1.086518 3.716136 4.995370 3.386976 2.189682 11 12 13 14 15 11 H 0.000000 12 H 2.502723 0.000000 13 H 5.921284 4.696603 0.000000 14 H 4.495002 5.737923 5.209132 0.000000 15 O 4.130310 4.803377 4.585586 3.506101 0.000000 16 S 3.205502 3.512592 4.406845 4.235156 1.482919 17 O 4.178567 3.488366 3.765418 5.341775 2.541728 18 H 2.498439 4.273120 5.539767 2.446082 2.522634 19 H 4.296309 2.516051 2.472407 5.589642 4.189354 16 17 18 19 16 S 0.000000 17 O 1.531854 0.000000 18 H 2.629550 4.066067 0.000000 19 H 3.229928 2.395987 4.827032 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 1.903593 1.705357 -0.662312 2 6 0 1.064909 0.927910 0.047889 3 6 0 1.259187 -0.527036 0.275329 4 6 0 2.402934 -1.209053 0.110422 5 1 0 2.797567 1.310299 -1.131497 6 6 0 -0.305892 1.423577 0.469084 7 6 0 -0.015958 -1.179324 0.709386 8 1 0 3.328820 -0.719095 -0.170742 9 6 0 -0.689004 -0.561700 1.805106 10 6 0 -0.786710 0.808653 1.721383 11 1 0 -1.281887 -1.136429 2.507357 12 1 0 -1.466474 1.355537 2.367138 13 1 0 1.711517 2.765594 -0.790424 14 1 0 2.444847 -2.281448 0.270076 15 8 0 -0.384807 -1.246459 -1.522854 16 16 0 -1.276342 -0.469619 -0.628018 17 8 0 -1.577120 0.957432 -1.096670 18 1 0 0.042885 -2.292629 0.732427 19 1 0 -0.458731 2.493990 0.362421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3757753 1.1031750 1.0468850 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.597269233022 3.222658396851 -1.251588880942 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.012386094808 1.753496562226 0.090497089173 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 2.379519337209 -0.995953996478 0.520296349073 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 4.540887740767 -2.284779176746 0.208668265588 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 H5 Shell 5 S 6 bf 17 - 17 5.286635577760 2.476105728666 -2.138219640352 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 C6 Shell 6 SP 6 bf 18 - 21 -0.578051720133 2.690170470513 0.886441053063 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 C7 Shell 7 SP 6 bf 22 - 25 -0.030155826516 -2.228598735028 1.340545812371 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 H8 Shell 8 S 6 bf 26 - 26 6.290558138098 -1.358892754150 -0.322654881592 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 C9 Shell 9 SP 6 bf 27 - 30 -1.302029649500 -1.061458429229 3.411155485030 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 C10 Shell 10 SP 6 bf 31 - 34 -1.486666403578 1.528132260482 3.252941801526 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 H11 Shell 11 S 6 bf 35 - 35 -2.422415168719 -2.147538744082 4.738218532194 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 H12 Shell 12 S 6 bf 36 - 36 -2.771234413600 2.561593210228 4.473242733235 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 3.234297649474 5.226214755605 -1.493684169771 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 4.620091142017 -4.311311348142 0.510369827589 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 O15 Shell 15 SP 6 bf 39 - 42 -0.727179938284 -2.355466454255 -2.877777671774 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 S16 Shell 16 SPD 6 bf 43 - 51 -2.411937737297 -0.887451844434 -1.186781950075 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 O17 Shell 17 SP 6 bf 52 - 55 -2.980325782918 1.809283572680 -2.072405588474 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.081040291971 -4.332440470928 1.384086039729 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -0.866876487116 4.712958070793 0.684876992867 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8710157060 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=1902639. 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) = 0.103368774139 A.U. after 23 cycles NFock= 22 Conv=0.62D-08 -V/T= 1.0030 ********************************************************************** 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 -- -1.17570 -1.08914 -1.04076 -1.02473 -0.97966 Alpha occ. eigenvalues -- -0.89462 -0.86141 -0.77650 -0.75035 -0.71847 Alpha occ. eigenvalues -- -0.63940 -0.61166 -0.61154 -0.58452 -0.54820 Alpha occ. eigenvalues -- -0.54710 -0.52775 -0.52087 -0.50245 -0.49580 Alpha occ. eigenvalues -- -0.46585 -0.44877 -0.44178 -0.43638 -0.41202 Alpha occ. eigenvalues -- -0.40341 -0.36569 -0.35326 -0.30217 Alpha virt. eigenvalues -- -0.06491 -0.01544 0.01170 0.02000 0.04120 Alpha virt. eigenvalues -- 0.06080 0.08592 0.11453 0.12647 0.13741 Alpha virt. eigenvalues -- 0.14303 0.14846 0.17303 0.18430 0.19467 Alpha virt. eigenvalues -- 0.19519 0.20304 0.20706 0.20901 0.21081 Alpha virt. eigenvalues -- 0.21270 0.22593 0.23306 0.23637 0.24667 Alpha virt. eigenvalues -- 0.25404 0.26075 0.28871 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17570 -1.08914 -1.04076 -1.02473 -0.97966 1 1 C 1S 0.05931 -0.13527 0.02646 0.42336 -0.25255 2 1PX -0.03287 0.04471 -0.02068 -0.07914 0.07681 3 1PY -0.02785 0.04263 0.01067 -0.09407 -0.00736 4 1PZ 0.02002 -0.04137 0.00718 0.07159 -0.04355 5 2 C 1S 0.19642 -0.27473 0.03275 0.43478 -0.20907 6 1PX -0.06513 0.02652 -0.04979 0.11941 0.04879 7 1PY -0.04999 0.02734 0.06695 0.03691 -0.20264 8 1PZ 0.01651 -0.02990 0.00130 -0.09077 0.03318 9 3 C 1S 0.21424 -0.25533 -0.16460 0.27110 0.37460 10 1PX -0.09076 0.03125 0.00071 0.12247 0.09698 11 1PY 0.02123 -0.04063 0.06083 0.07980 -0.17160 12 1PZ 0.00469 -0.02905 0.00260 -0.06653 0.01599 13 4 C 1S 0.06121 -0.11706 -0.12864 0.24073 0.41652 14 1PX -0.04664 0.05610 0.05241 -0.05768 -0.11930 15 1PY 0.02123 -0.03914 -0.01569 0.07914 0.03753 16 1PZ 0.00529 -0.01325 -0.00754 -0.00408 0.02836 17 5 H 1S 0.01840 -0.04716 -0.00064 0.16883 -0.06882 18 6 C 1S 0.21699 -0.24892 0.18034 0.05271 -0.30473 19 1PX 0.01075 -0.05131 -0.03577 0.12527 -0.06190 20 1PY -0.09268 0.05974 -0.01544 0.04017 -0.02836 21 1PZ 0.00408 -0.06862 -0.01106 -0.10268 -0.03367 22 7 C 1S 0.29354 -0.23155 -0.17290 -0.15402 0.22713 23 1PX -0.03128 -0.02568 -0.02787 0.12492 0.11348 24 1PY 0.09862 -0.08842 0.01957 -0.02659 -0.01308 25 1PZ -0.03361 -0.09112 0.04535 -0.10280 0.00028 26 8 H 1S 0.01703 -0.04183 -0.04110 0.11119 0.14495 27 9 C 1S 0.23421 -0.32183 -0.00805 -0.36392 0.02260 28 1PX 0.02908 -0.03736 -0.02711 0.01620 0.04543 29 1PY 0.03652 -0.06683 0.06424 -0.04635 -0.09265 30 1PZ -0.09960 0.06620 0.02336 0.03974 -0.03251 31 10 C 1S 0.20007 -0.29941 0.11625 -0.25960 -0.18264 32 1PX 0.03015 -0.04224 -0.00318 0.02285 -0.01843 33 1PY -0.06381 0.07923 0.02353 0.12278 -0.05736 34 1PZ -0.07603 0.06064 -0.04593 -0.00949 0.05275 35 11 H 1S 0.06407 -0.10217 -0.00609 -0.14521 0.01245 36 12 H 1S 0.05080 -0.09129 0.04682 -0.09727 -0.07741 37 13 H 1S 0.01922 -0.04688 0.01929 0.15426 -0.12472 38 14 H 1S 0.02151 -0.03847 -0.05292 0.07257 0.17436 39 15 O 1S 0.34375 0.37487 -0.43748 0.01892 -0.22546 40 1PX -0.10817 -0.12381 0.07325 0.00427 0.04981 41 1PY 0.12980 0.10617 -0.03787 0.01200 -0.02658 42 1PZ 0.14474 0.08196 -0.11423 -0.00758 -0.02285 43 16 S 1S 0.53968 0.31522 0.04418 -0.02784 0.01174 44 1PX 0.17098 0.04366 -0.18036 -0.00234 -0.05851 45 1PY 0.04330 0.00437 0.37353 0.03874 0.10955 46 1PZ -0.06915 -0.23014 0.02706 -0.07527 0.03854 47 1D 0 -0.00814 -0.01322 -0.02364 -0.00982 -0.01010 48 1D+1 -0.01328 -0.03169 0.03031 -0.00563 0.02140 49 1D-1 0.00902 0.01092 -0.04715 -0.00079 -0.02991 50 1D+2 -0.02011 -0.02162 -0.04844 -0.00360 -0.01442 51 1D-2 -0.03854 -0.03771 0.00959 -0.00005 -0.00078 52 17 O 1S 0.26103 0.25676 0.63503 0.07852 0.25540 53 1PX 0.07038 0.02289 0.03976 0.01365 -0.01009 54 1PY -0.15133 -0.13298 -0.15702 -0.01370 -0.06428 55 1PZ 0.06123 -0.00074 0.09271 -0.00495 0.01016 56 18 H 1S 0.08717 -0.06460 -0.08785 -0.04976 0.11285 57 19 H 1S 0.05974 -0.08149 0.07955 0.04335 -0.14862 6 7 8 9 10 O O O O O Eigenvalues -- -0.89462 -0.86141 -0.77650 -0.75035 -0.71847 1 1 C 1S -0.38552 0.22098 -0.18613 0.04555 0.22328 2 1PX -0.00602 0.06774 -0.03349 0.05328 0.17440 3 1PY 0.01161 0.00487 -0.17581 -0.02756 0.08814 4 1PZ 0.00090 -0.02619 0.06730 -0.03111 -0.12145 5 2 C 1S -0.05853 -0.12408 0.26028 -0.03252 -0.21004 6 1PX -0.19331 0.18981 0.05988 0.06442 0.13503 7 1PY -0.09012 0.07168 -0.29480 -0.06942 -0.08316 8 1PZ 0.13878 -0.07844 0.05346 -0.03450 -0.03469 9 3 C 1S 0.12885 -0.08039 0.23681 -0.01243 0.17214 10 1PX 0.10793 0.27612 -0.04946 0.03436 -0.16605 11 1PY -0.03974 -0.06228 0.30366 0.05454 -0.12795 12 1PZ -0.01851 -0.04625 -0.03036 -0.05983 0.03914 13 4 C 1S 0.24251 0.33262 -0.23449 0.02828 -0.21771 14 1PX -0.03053 0.05735 -0.07845 0.03488 -0.18865 15 1PY 0.01303 0.01603 0.15431 0.02971 0.02067 16 1PZ 0.00864 -0.01170 -0.00569 -0.02619 0.02899 17 5 H 1S -0.17731 0.14330 -0.08959 0.06135 0.19757 18 6 C 1S 0.39946 -0.16152 -0.25923 -0.11677 -0.11257 19 1PX -0.05033 -0.10557 0.09220 -0.06255 -0.19318 20 1PY 0.01603 0.01290 -0.18468 -0.11544 -0.01794 21 1PZ 0.11753 0.10164 0.00246 0.05138 0.18785 22 7 C 1S -0.24926 -0.29042 -0.22522 -0.11447 0.17215 23 1PX 0.12338 -0.05751 0.08792 -0.09075 0.21933 24 1PY 0.01822 -0.01801 0.18042 0.08369 -0.01837 25 1PZ -0.11771 0.07599 -0.01552 -0.15639 -0.15852 26 8 H 1S 0.09395 0.19006 -0.11394 0.04341 -0.19164 27 9 C 1S -0.29008 0.24951 0.06355 -0.12883 -0.24631 28 1PX -0.00933 -0.12930 -0.02647 -0.06140 0.08176 29 1PY 0.16925 0.17715 0.17156 0.13237 0.17780 30 1PZ 0.03679 0.16076 0.09877 -0.04766 -0.07782 31 10 C 1S 0.24171 0.34542 0.07728 0.08609 0.27241 32 1PX 0.02711 -0.09685 -0.00146 -0.05185 -0.06785 33 1PY 0.20187 -0.10782 -0.15513 0.00165 0.16759 34 1PZ -0.11489 0.14193 0.11583 -0.01015 0.02962 35 11 H 1S -0.16415 0.15993 0.02137 -0.10365 -0.23247 36 12 H 1S 0.12000 0.20648 0.02948 0.05363 0.21553 37 13 H 1S -0.16823 0.09942 -0.19046 0.00086 0.15168 38 14 H 1S 0.10332 0.14426 -0.20100 -0.00691 -0.11949 39 15 O 1S 0.11762 0.19655 0.10868 -0.47193 0.04606 40 1PX -0.00064 -0.04167 0.01592 -0.10731 0.06175 41 1PY 0.01243 0.00773 0.01475 0.10557 -0.03464 42 1PZ -0.00605 -0.04091 -0.05238 0.13628 0.01984 43 16 S 1S -0.05766 -0.04735 -0.11231 0.49601 -0.10249 44 1PX 0.02392 -0.05655 -0.00162 -0.03011 0.03062 45 1PY 0.00298 -0.01131 0.03165 0.02178 -0.01384 46 1PZ -0.05058 -0.11440 -0.08525 0.10452 0.01528 47 1D 0 -0.00350 0.00429 0.00118 -0.00162 -0.00740 48 1D+1 -0.01464 -0.02078 -0.00626 0.01294 0.00711 49 1D-1 0.02095 0.01223 0.00402 -0.00976 -0.00358 50 1D+2 0.00450 -0.00662 0.00624 -0.00100 0.00685 51 1D-2 0.00456 -0.00998 0.00186 0.00275 -0.00905 52 17 O 1S -0.07914 0.07179 0.06471 -0.44301 0.12359 53 1PX 0.02288 -0.03708 -0.02900 0.02989 -0.03942 54 1PY 0.03886 -0.01601 -0.01200 -0.24762 0.05814 55 1PZ 0.02069 -0.03584 -0.06210 0.08670 -0.02442 56 18 H 1S -0.11344 -0.11461 -0.20332 -0.10472 0.09375 57 19 H 1S 0.18558 -0.06080 -0.23922 -0.12317 -0.05488 11 12 13 14 15 O O O O O Eigenvalues -- -0.63940 -0.61166 -0.61154 -0.58452 -0.54820 1 1 C 1S -0.08266 0.06326 0.03555 0.00002 0.01479 2 1PX -0.16305 -0.02321 0.31035 -0.02545 0.00643 3 1PY -0.09488 0.36245 -0.02539 0.03030 -0.16093 4 1PZ 0.11927 -0.08964 -0.18236 -0.11505 -0.03100 5 2 C 1S 0.09369 -0.11927 -0.17929 -0.03962 0.03126 6 1PX 0.08354 -0.22181 0.07442 -0.12453 -0.00229 7 1PY 0.05738 0.09243 -0.25682 -0.05948 -0.01012 8 1PZ -0.06379 0.07545 0.03291 -0.15701 -0.11490 9 3 C 1S 0.11904 0.16442 0.15753 0.01161 -0.03974 10 1PX 0.05907 -0.03951 0.17377 -0.10090 -0.06325 11 1PY -0.06911 -0.22224 0.12385 -0.03436 -0.04025 12 1PZ -0.04301 0.10279 -0.04307 -0.18222 -0.03678 13 4 C 1S -0.10849 -0.03198 -0.08285 0.02090 -0.01076 14 1PX -0.22593 -0.27573 -0.10519 0.00253 -0.02589 15 1PY 0.06264 -0.07358 0.32628 -0.05515 -0.15423 16 1PZ 0.02669 0.10267 -0.02182 -0.09530 -0.00411 17 5 H 1S -0.14492 -0.04456 0.24615 0.01318 0.05622 18 6 C 1S 0.01063 0.04947 0.17700 0.00577 0.00753 19 1PX 0.00535 0.14294 -0.23837 -0.08387 -0.09196 20 1PY 0.26243 0.03360 0.17558 0.00496 -0.16222 21 1PZ -0.05951 -0.12517 0.02275 -0.29936 -0.04903 22 7 C 1S 0.03291 -0.15000 -0.09968 -0.06452 0.02324 23 1PX 0.08496 0.27487 -0.10212 -0.06084 0.07370 24 1PY -0.27515 0.16989 0.09014 0.09022 -0.11442 25 1PZ -0.07961 0.00595 0.11892 -0.33448 0.03018 26 8 H 1S -0.16848 -0.21201 0.00178 0.01297 -0.06238 27 9 C 1S 0.01693 0.11697 0.11343 -0.00384 -0.02739 28 1PX -0.19523 0.00647 -0.05942 -0.26777 -0.05933 29 1PY -0.17164 0.11315 -0.24107 0.11312 -0.09055 30 1PZ 0.29351 0.19177 0.02339 0.07329 0.04665 31 10 C 1S 0.04876 -0.09337 -0.15273 -0.06608 0.00145 32 1PX -0.21745 0.10076 0.01354 -0.19890 -0.09427 33 1PY 0.19650 -0.22134 0.07793 -0.16865 0.07137 34 1PZ 0.27584 0.05595 -0.18104 0.06781 -0.05563 35 11 H 1S 0.26859 0.10294 0.17878 0.08800 0.06659 36 12 H 1S 0.27923 -0.14073 -0.12735 0.01458 0.04359 37 13 H 1S -0.08961 0.27737 -0.00734 0.03550 -0.10515 38 14 H 1S -0.09367 0.02356 -0.25708 0.03579 0.10120 39 15 O 1S -0.14362 -0.02830 0.04238 -0.01011 0.28740 40 1PX -0.08621 -0.03498 -0.00721 0.22904 0.36029 41 1PY 0.03246 0.09779 0.01205 -0.00769 -0.06875 42 1PZ 0.07409 -0.07095 -0.04957 0.21345 -0.29134 43 16 S 1S 0.09926 0.01939 0.02602 -0.03703 -0.06068 44 1PX -0.05204 -0.02673 -0.01696 0.29216 -0.02163 45 1PY -0.04883 0.11201 0.03635 -0.01464 0.38311 46 1PZ -0.08335 -0.15585 0.02159 0.29449 0.06955 47 1D 0 -0.01100 -0.00229 0.00347 -0.02166 -0.03422 48 1D+1 -0.00944 -0.01238 -0.00880 -0.00066 0.02268 49 1D-1 -0.00648 0.00103 0.01304 0.01271 -0.05213 50 1D+2 -0.00638 -0.00424 -0.00704 0.02324 -0.04711 51 1D-2 -0.01248 0.00969 0.00763 0.01539 0.01860 52 17 O 1S -0.04453 -0.15169 -0.06182 0.11169 -0.26438 53 1PX -0.01206 0.06369 0.04346 0.20136 0.17237 54 1PY -0.06349 -0.16466 0.01408 0.33858 -0.36118 55 1PZ -0.02457 -0.00874 0.10850 0.17037 0.29533 56 18 H 1S 0.18922 -0.17240 -0.11775 -0.08981 0.09534 57 19 H 1S 0.17724 0.04782 0.23053 0.04872 -0.10358 16 17 18 19 20 O O O O O Eigenvalues -- -0.54710 -0.52775 -0.52087 -0.50245 -0.49580 1 1 C 1S 0.01438 -0.00498 -0.02798 -0.02212 0.02624 2 1PX 0.28772 -0.11328 -0.18228 0.03082 -0.15261 3 1PY 0.09015 0.42607 0.23541 -0.08913 0.05288 4 1PZ -0.21328 0.00099 0.05247 -0.05745 0.05712 5 2 C 1S 0.04260 0.02878 -0.03299 -0.04981 -0.00606 6 1PX -0.24555 -0.16795 0.03954 -0.09339 0.07302 7 1PY -0.23530 -0.02546 -0.03141 0.10179 0.02244 8 1PZ 0.16354 0.15000 -0.01650 -0.07043 -0.08148 9 3 C 1S -0.02514 0.02967 0.04556 -0.06782 -0.01295 10 1PX -0.27774 0.19229 -0.09692 0.12767 0.10068 11 1PY 0.19910 0.06329 0.10682 -0.10008 -0.02516 12 1PZ 0.03271 -0.07181 0.07155 -0.06340 -0.02634 13 4 C 1S 0.01646 0.01187 0.02619 -0.01773 0.01822 14 1PX 0.33487 -0.02871 0.25465 0.06431 -0.14312 15 1PY -0.14299 0.29078 0.19324 0.37821 -0.07839 16 1PZ -0.05655 -0.04479 -0.04737 -0.10567 0.04396 17 5 H 1S 0.22562 -0.16946 -0.19117 0.06266 -0.12002 18 6 C 1S 0.03050 -0.01904 -0.11744 0.04091 -0.02820 19 1PX 0.17239 0.10583 -0.03543 0.07973 -0.13431 20 1PY -0.08843 -0.30885 0.26430 -0.02148 -0.23413 21 1PZ 0.01007 0.08123 -0.14726 -0.10929 0.14282 22 7 C 1S 0.02814 -0.01371 0.10942 0.07093 -0.04995 23 1PX 0.14428 -0.16379 -0.01115 0.06503 -0.09261 24 1PY -0.07608 -0.22181 0.28083 -0.32157 0.09907 25 1PZ -0.03890 -0.07150 0.13465 0.01572 0.15844 26 8 H 1S 0.18511 0.07385 0.23121 0.17484 -0.12199 27 9 C 1S -0.02406 -0.06525 -0.00879 -0.00465 0.01425 28 1PX -0.04320 -0.15544 0.16981 0.09884 0.02518 29 1PY -0.16351 -0.10785 -0.05560 0.24854 -0.27539 30 1PZ 0.24611 0.01952 -0.18328 0.02973 -0.05762 31 10 C 1S 0.00005 0.03305 -0.01002 0.05890 0.03406 32 1PX -0.00635 -0.02877 -0.20413 0.11136 -0.01506 33 1PY 0.18373 0.10806 0.11307 -0.22977 0.27076 34 1PZ 0.14978 -0.09147 0.28702 0.05346 -0.16960 35 11 H 1S 0.19025 0.08061 -0.14616 -0.13590 0.08379 36 12 H 1S 0.13318 0.03131 0.25363 -0.08248 0.05467 37 13 H 1S 0.05796 0.30775 0.17736 -0.07726 0.06158 38 14 H 1S 0.11801 -0.19677 -0.12047 -0.28330 0.06176 39 15 O 1S -0.09652 0.09722 0.06371 -0.08250 -0.13203 40 1PX -0.04475 0.09296 0.09433 0.04205 0.01617 41 1PY 0.12020 -0.19316 0.06564 0.23910 0.41343 42 1PZ 0.03375 0.00830 -0.13880 0.00146 0.04502 43 16 S 1S -0.05643 0.02890 -0.01707 -0.10817 -0.11633 44 1PX 0.06606 -0.07480 0.04161 0.18915 0.32471 45 1PY 0.00625 -0.02388 0.12676 0.11855 0.08078 46 1PZ -0.15214 0.15438 -0.00117 -0.17841 -0.13142 47 1D 0 0.00067 -0.01840 0.00893 0.00650 0.04026 48 1D+1 -0.01050 0.02411 0.00818 -0.02887 -0.05018 49 1D-1 -0.00825 -0.01200 -0.02481 -0.02222 0.00726 50 1D+2 0.01260 -0.01615 -0.00081 -0.00278 0.03868 51 1D-2 0.00425 -0.01203 0.01551 0.02574 0.04208 52 17 O 1S 0.00554 0.02764 -0.07799 -0.05317 0.02269 53 1PX 0.04221 -0.10991 0.10483 0.30947 0.32965 54 1PY -0.03893 -0.02403 -0.09051 -0.05775 0.14263 55 1PZ -0.15316 0.06868 0.05494 -0.11906 -0.16998 56 18 H 1S 0.07415 0.14013 -0.15081 0.25810 -0.10686 57 19 H 1S -0.06712 -0.24694 0.15576 0.00281 -0.18929 21 22 23 24 25 O O O O O Eigenvalues -- -0.46585 -0.44877 -0.44178 -0.43638 -0.41202 1 1 C 1S 0.02168 -0.00182 0.02905 -0.01221 0.00978 2 1PX -0.18025 0.11275 0.04208 0.26618 0.06566 3 1PY 0.05780 -0.16211 -0.14148 0.10970 -0.01099 4 1PZ 0.19942 -0.00202 0.10620 0.30878 0.13031 5 2 C 1S -0.06639 -0.04415 -0.02806 0.04279 -0.01183 6 1PX 0.29455 -0.13015 -0.01857 0.23072 0.07622 7 1PY 0.02095 0.27057 0.28261 0.02066 0.08744 8 1PZ -0.03555 0.02852 0.05354 0.47163 0.11508 9 3 C 1S 0.03338 -0.03726 -0.01796 -0.02938 0.03013 10 1PX -0.25272 0.01957 -0.04768 0.16281 -0.05796 11 1PY -0.00998 -0.26851 -0.21755 0.15986 -0.04697 12 1PZ -0.01640 -0.08644 0.31654 0.24171 0.14671 13 4 C 1S -0.02582 0.02985 -0.00382 -0.00892 -0.00492 14 1PX 0.25290 -0.10087 0.12864 -0.01710 0.06133 15 1PY 0.05963 0.14883 0.21532 -0.07411 0.03891 16 1PZ -0.12295 -0.10104 0.14597 0.25161 0.09167 17 5 H 1S -0.18262 0.12908 0.05849 0.02632 0.00965 18 6 C 1S -0.01915 0.00124 0.01837 -0.05229 0.01915 19 1PX -0.21793 0.30901 -0.00382 0.07918 -0.03611 20 1PY 0.09439 0.02610 -0.23569 0.13343 -0.01922 21 1PZ 0.29207 0.12100 -0.07738 0.04424 -0.01048 22 7 C 1S 0.01923 0.02370 -0.00387 -0.03960 0.04780 23 1PX 0.24607 -0.09441 0.27650 -0.11010 0.00225 24 1PY 0.02927 0.27153 0.13722 -0.10368 0.09154 25 1PZ -0.21799 -0.10790 0.05697 -0.00824 -0.17863 26 8 H 1S 0.19404 0.03112 0.13923 -0.09480 0.03917 27 9 C 1S 0.03051 0.01792 -0.02067 -0.01209 -0.03208 28 1PX -0.08997 0.01275 0.07532 0.04970 -0.26851 29 1PY 0.02163 -0.13066 -0.10580 0.07062 0.00599 30 1PZ 0.24226 -0.02287 0.15930 0.04813 -0.08740 31 10 C 1S -0.00829 -0.01228 -0.00348 -0.01039 -0.02886 32 1PX 0.21629 0.08633 -0.00583 0.11147 -0.19428 33 1PY -0.02864 0.16488 0.12334 -0.04190 -0.04365 34 1PZ -0.23432 0.12201 0.02252 0.14650 -0.15268 35 11 H 1S 0.18890 0.05557 0.09627 -0.03777 0.05575 36 12 H 1S -0.23404 0.07796 0.06651 -0.00798 -0.01665 37 13 H 1S 0.06263 -0.15217 -0.12496 0.01497 -0.02855 38 14 H 1S -0.06276 -0.12271 -0.15671 0.08522 -0.02496 39 15 O 1S -0.00941 0.03888 -0.01185 0.01022 0.01936 40 1PX 0.17758 0.38594 -0.21949 0.27260 -0.16558 41 1PY 0.06705 -0.01236 -0.08455 0.03838 -0.40920 42 1PZ 0.12415 0.13851 0.07931 0.22517 -0.18549 43 16 S 1S -0.02921 0.02974 0.02517 0.01124 0.02159 44 1PX 0.04943 0.06632 0.00096 0.19114 -0.02705 45 1PY 0.05174 0.02057 -0.03033 0.07720 -0.06563 46 1PZ -0.01557 0.11258 0.06703 0.13337 -0.02134 47 1D 0 -0.02705 -0.01018 -0.03309 -0.04382 0.04056 48 1D+1 0.00272 0.04787 -0.03632 -0.01149 0.07915 49 1D-1 -0.02353 -0.09453 0.10109 -0.03149 -0.07658 50 1D+2 0.02313 0.05597 -0.04230 -0.00873 -0.07129 51 1D-2 -0.03571 -0.02389 -0.00771 -0.01801 0.09003 52 17 O 1S -0.01119 0.02899 0.01189 -0.00039 0.00232 53 1PX -0.11530 -0.18782 0.07275 0.18118 0.48943 54 1PY -0.10608 -0.17067 0.21014 -0.00903 -0.10347 55 1PZ -0.03635 -0.30494 0.42093 0.11842 -0.44652 56 18 H 1S -0.00368 -0.20361 -0.10692 0.06207 -0.04444 57 19 H 1S 0.06409 -0.04466 -0.17843 0.06593 -0.00217 26 27 28 29 30 O O O O V Eigenvalues -- -0.40341 -0.36569 -0.35326 -0.30217 -0.06491 1 1 C 1S -0.00009 0.00811 0.01271 -0.00081 -0.01270 2 1PX 0.12486 -0.14623 -0.18300 0.10686 -0.15103 3 1PY -0.00090 -0.06196 -0.06620 0.04968 -0.06012 4 1PZ 0.13768 -0.22506 -0.24077 0.18007 -0.28034 5 2 C 1S 0.02360 0.00813 -0.02693 0.02107 0.03948 6 1PX 0.01224 -0.09578 -0.03727 0.03326 -0.00141 7 1PY 0.11084 -0.06181 -0.08118 0.00571 0.03837 8 1PZ 0.18165 -0.17978 -0.20872 0.07919 0.11299 9 3 C 1S 0.01197 0.00088 -0.00530 -0.00287 0.04602 10 1PX -0.02654 0.07751 0.08537 -0.03938 -0.05483 11 1PY -0.04932 0.07193 0.07501 -0.01701 -0.01790 12 1PZ 0.14889 0.33547 0.26507 -0.08704 0.05467 13 4 C 1S -0.00433 -0.00695 -0.00288 -0.01768 -0.01640 14 1PX 0.04885 0.10765 0.08503 -0.02269 -0.00433 15 1PY 0.05094 0.06035 0.04962 -0.03959 -0.02864 16 1PZ 0.10868 0.40211 0.36941 -0.23281 -0.14723 17 5 H 1S 0.04220 -0.00127 -0.02111 -0.00306 0.02104 18 6 C 1S 0.02520 0.03758 -0.01663 0.08003 -0.15675 19 1PX 0.02144 -0.07827 -0.02268 -0.17556 0.31518 20 1PY -0.02593 -0.02578 0.01877 -0.13846 0.21887 21 1PZ -0.06823 -0.07714 0.04697 -0.21480 0.35265 22 7 C 1S 0.05969 -0.04721 -0.01951 -0.12319 -0.06360 23 1PX 0.00907 0.07710 -0.02280 0.28761 0.16417 24 1PY -0.01092 -0.03939 -0.04520 -0.08737 -0.04387 25 1PZ -0.12713 0.12644 -0.07008 0.34558 0.18262 26 8 H 1S 0.03333 0.00484 -0.00854 0.01529 0.02094 27 9 C 1S -0.05059 0.00195 -0.03888 0.02111 0.00422 28 1PX -0.33305 -0.10603 0.10840 0.21258 -0.31132 29 1PY 0.04513 0.00355 0.03253 -0.02227 0.00215 30 1PZ -0.15407 -0.11644 0.20461 0.07651 -0.25919 31 10 C 1S -0.04913 -0.01838 0.02944 -0.02255 0.02485 32 1PX -0.32409 -0.26457 0.26332 -0.23356 -0.01586 33 1PY -0.11973 -0.07647 0.06310 -0.06286 -0.00446 34 1PZ -0.15671 -0.16690 0.11589 -0.09915 -0.07295 35 11 H 1S 0.01218 -0.02688 0.04067 -0.04755 -0.00724 36 12 H 1S 0.00370 0.00617 -0.03537 0.04070 -0.03660 37 13 H 1S -0.03741 -0.00025 0.00863 0.00653 -0.00629 38 14 H 1S -0.03082 -0.00097 0.00623 -0.00341 -0.00568 39 15 O 1S 0.00738 -0.01203 0.04003 0.02095 0.01688 40 1PX 0.05251 0.15371 0.23007 0.32693 0.15545 41 1PY 0.50123 -0.05837 0.05507 -0.03392 0.09496 42 1PZ -0.36392 0.47781 -0.31504 0.14954 0.10118 43 16 S 1S 0.02650 -0.13989 0.31728 0.28616 0.08550 44 1PX -0.04539 0.04178 -0.09029 -0.26944 -0.26993 45 1PY 0.05228 0.02115 -0.06313 -0.07988 -0.11013 46 1PZ -0.01278 -0.10111 0.22783 0.03351 -0.03440 47 1D 0 0.09412 -0.07495 0.06992 -0.00987 -0.03588 48 1D+1 -0.03045 -0.01427 0.02318 -0.03682 -0.07783 49 1D-1 0.01806 -0.01406 -0.04811 0.00201 0.01393 50 1D+2 0.11998 -0.00969 0.10040 0.11031 0.00916 51 1D-2 0.02354 -0.10480 0.13638 0.09917 0.04527 52 17 O 1S -0.00192 -0.01493 0.01585 -0.03133 0.02994 53 1PX -0.35193 -0.18117 0.06277 0.02866 0.31511 54 1PY 0.12823 -0.22700 0.24572 0.19862 0.13502 55 1PZ -0.03272 -0.13738 -0.20030 -0.26253 0.21757 56 18 H 1S 0.03568 0.01219 0.03226 0.01858 0.00558 57 19 H 1S -0.00242 0.01760 0.01121 -0.02173 0.00615 31 32 33 34 35 V V V V V Eigenvalues -- -0.01544 0.01170 0.02000 0.04120 0.06080 1 1 C 1S -0.00820 0.00375 0.02303 0.00535 0.01324 2 1PX -0.16686 -0.20808 -0.10428 0.06984 0.13803 3 1PY -0.06393 -0.08153 -0.04984 0.02427 0.04862 4 1PZ -0.28901 -0.33004 -0.11412 0.12458 0.25496 5 2 C 1S 0.02748 0.03435 -0.04354 -0.01470 -0.01891 6 1PX 0.08117 0.12441 0.13627 -0.06712 -0.20902 7 1PY 0.06694 0.12155 0.00476 -0.05164 -0.08312 8 1PZ 0.21698 0.34373 0.11974 -0.15653 -0.34639 9 3 C 1S -0.03674 -0.01342 0.02593 0.02564 0.01024 10 1PX 0.09755 0.05784 0.04617 0.00061 0.12275 11 1PY 0.04901 0.04354 0.02241 0.00742 0.10200 12 1PZ 0.15464 0.14085 0.33734 0.10146 0.48392 13 4 C 1S -0.00362 0.01525 -0.01190 -0.00535 0.00388 14 1PX -0.05933 -0.05803 -0.06601 -0.01227 -0.09302 15 1PY -0.04464 -0.02135 -0.06320 -0.01864 -0.05615 16 1PZ -0.27849 -0.17704 -0.35986 -0.08746 -0.38256 17 5 H 1S 0.01364 0.01832 -0.01329 -0.00688 -0.00256 18 6 C 1S -0.06302 0.06292 0.10303 0.00950 -0.04539 19 1PX 0.09233 -0.16973 -0.21917 0.01837 0.06064 20 1PY 0.08837 -0.08807 -0.15859 0.00341 0.06043 21 1PZ 0.16729 -0.11499 -0.29056 -0.00867 0.06947 22 7 C 1S -0.05269 0.11705 0.00012 -0.02779 0.01106 23 1PX 0.13757 -0.21724 0.01518 0.03915 -0.04594 24 1PY -0.04467 0.08990 -0.00285 -0.02113 0.01456 25 1PZ 0.13805 -0.28069 0.06077 0.06651 0.03580 26 8 H 1S -0.00958 -0.01139 0.00935 0.00521 -0.00343 27 9 C 1S -0.02494 0.00968 -0.06060 -0.04162 -0.03508 28 1PX 0.14093 0.26969 -0.35984 0.00081 -0.01668 29 1PY 0.03085 0.01050 -0.00298 0.02655 0.06036 30 1PZ 0.16891 0.21200 -0.23022 0.06102 0.07397 31 10 C 1S -0.05465 -0.03304 0.02516 -0.00525 0.02164 32 1PX -0.25575 -0.14335 0.39810 0.01150 -0.05658 33 1PY -0.07387 -0.03821 0.08505 0.01281 0.01734 34 1PZ -0.12756 -0.06566 0.29863 0.00529 -0.09199 35 11 H 1S -0.01551 0.00640 0.03328 -0.00008 0.01211 36 12 H 1S 0.00183 0.02234 -0.00384 -0.00668 -0.02427 37 13 H 1S -0.00467 -0.00937 0.00337 0.00179 -0.00512 38 14 H 1S 0.00438 0.00814 -0.00090 -0.00118 0.00755 39 15 O 1S 0.00539 -0.01075 0.02626 0.13989 -0.08956 40 1PX -0.18978 0.11365 -0.03139 -0.22625 0.15866 41 1PY -0.13234 0.16551 -0.02175 0.34026 -0.04091 42 1PZ -0.10172 -0.00313 0.07965 0.08511 -0.13164 43 16 S 1S 0.09045 -0.12796 -0.01054 -0.18117 0.04137 44 1PX 0.44391 -0.23208 -0.01749 -0.23174 0.19481 45 1PY 0.24303 -0.30896 0.15361 -0.13477 -0.30756 46 1PZ 0.31237 -0.12699 -0.01034 0.64062 -0.15164 47 1D 0 0.05694 -0.04066 0.02708 0.02453 -0.04564 48 1D+1 -0.00052 0.03217 -0.01346 -0.20544 0.11432 49 1D-1 0.04417 -0.09677 0.04460 0.01401 -0.13404 50 1D+2 -0.02195 -0.03401 0.03848 -0.07512 -0.07727 51 1D-2 -0.00765 -0.03199 -0.01813 -0.13842 0.06246 52 17 O 1S -0.00899 0.05026 -0.05125 0.08753 0.05855 53 1PX -0.15623 0.10613 -0.09771 0.15652 -0.02566 54 1PY 0.02301 -0.15259 0.02304 -0.29731 -0.06885 55 1PZ -0.12288 0.08521 -0.13241 -0.12707 0.14638 56 18 H 1S 0.02871 -0.03288 0.01815 -0.00769 0.00095 57 19 H 1S 0.03397 -0.03183 -0.00488 0.01223 0.00058 36 37 38 39 40 V V V V V Eigenvalues -- 0.08592 0.11453 0.12647 0.13741 0.14303 1 1 C 1S 0.00273 -0.02732 -0.07085 0.05683 -0.03643 2 1PX 0.05260 0.07455 0.04292 -0.02048 0.04005 3 1PY 0.02310 -0.00320 0.12329 0.03932 0.01178 4 1PZ 0.09620 -0.06587 -0.06607 0.00669 0.01733 5 2 C 1S -0.00193 -0.25112 -0.01446 -0.31901 0.18468 6 1PX -0.12851 0.48889 -0.12402 0.02989 -0.14770 7 1PY 0.00121 -0.16409 0.39781 0.33324 -0.06919 8 1PZ -0.14639 -0.17360 -0.00672 -0.11076 -0.00716 9 3 C 1S 0.00580 -0.07251 0.06207 0.21036 -0.32884 10 1PX 0.05376 0.21699 0.14209 -0.00328 0.40530 11 1PY 0.08456 0.06077 0.39992 0.42154 0.08311 12 1PZ 0.23236 -0.01078 -0.13229 -0.11095 -0.05479 13 4 C 1S 0.02132 -0.05204 -0.00511 -0.01480 0.02580 14 1PX -0.06328 0.08750 0.01865 0.01979 0.03404 15 1PY -0.00717 -0.03659 0.04979 0.05916 0.02023 16 1PZ -0.15842 -0.04260 0.00662 0.00709 -0.03641 17 5 H 1S 0.01124 -0.14538 0.08028 -0.00726 0.01476 18 6 C 1S -0.08421 0.22055 -0.25138 0.31117 0.02894 19 1PX 0.07290 0.54168 -0.06576 -0.00224 -0.21769 20 1PY 0.08898 -0.12374 0.22853 -0.13587 -0.07791 21 1PZ 0.10798 -0.22325 -0.30368 0.26243 0.26724 22 7 C 1S 0.10317 0.07235 0.01735 0.11492 0.12162 23 1PX -0.22333 0.18327 0.22349 -0.03789 0.45452 24 1PY 0.07414 0.07237 0.09423 0.15617 0.12302 25 1PZ -0.26199 -0.14529 -0.07029 0.16037 -0.28649 26 8 H 1S -0.00945 -0.06085 -0.08278 -0.06587 -0.12069 27 9 C 1S 0.00929 0.00569 0.04719 -0.09596 0.05557 28 1PX 0.15002 0.07146 0.03193 -0.13867 0.05669 29 1PY 0.02483 -0.03367 0.12297 0.04697 -0.16616 30 1PZ 0.10889 -0.06263 -0.11450 0.15157 -0.21286 31 10 C 1S -0.00660 0.03100 0.14684 -0.17300 -0.11031 32 1PX -0.09501 -0.00416 0.14325 -0.13085 -0.03096 33 1PY 0.00872 0.00103 0.26503 -0.13917 -0.17603 34 1PZ -0.09897 -0.14906 -0.27920 0.29153 0.23515 35 11 H 1S 0.02615 0.08447 0.16803 -0.09594 0.04565 36 12 H 1S -0.00249 0.12468 -0.01010 -0.05503 0.02923 37 13 H 1S -0.01282 0.06438 -0.11752 -0.11882 0.04036 38 14 H 1S 0.01250 0.02520 0.10788 0.13435 0.01059 39 15 O 1S 0.09506 0.00058 -0.00153 0.00226 0.00155 40 1PX -0.09096 0.00294 -0.00636 0.01020 -0.00348 41 1PY -0.01929 0.00887 0.00341 -0.00046 0.01636 42 1PZ 0.21253 -0.00043 -0.01475 0.01773 -0.00936 43 16 S 1S -0.03023 -0.00595 0.00385 -0.00410 -0.00721 44 1PX -0.34029 -0.02959 0.02097 -0.01984 -0.02971 45 1PY 0.51657 -0.00703 -0.02121 -0.00869 -0.02337 46 1PZ -0.11242 -0.01594 0.03410 -0.02198 0.01009 47 1D 0 0.05053 -0.01066 -0.00107 -0.00455 -0.01307 48 1D+1 -0.07788 0.01009 -0.00034 0.00867 0.00708 49 1D-1 0.17768 0.01137 -0.00803 0.01027 0.01106 50 1D+2 0.18581 0.01182 -0.00196 0.00748 0.01568 51 1D-2 -0.07516 -0.00031 -0.00869 0.01301 0.00092 52 17 O 1S -0.11631 0.00414 0.00049 0.00544 0.00719 53 1PX 0.07674 0.00163 -0.01574 0.01139 0.02356 54 1PY 0.25787 0.00689 -0.02794 0.00571 -0.01052 55 1PZ -0.07557 0.02116 -0.01232 0.00747 0.00025 56 18 H 1S 0.05288 0.01218 0.12709 0.11302 0.00734 57 19 H 1S -0.01059 0.00351 -0.10304 -0.11305 0.06545 41 42 43 44 45 V V V V V Eigenvalues -- 0.14846 0.17303 0.18430 0.19467 0.19519 1 1 C 1S -0.04344 0.03866 -0.21736 -0.08814 0.02404 2 1PX 0.04190 -0.01648 0.32722 0.21802 0.00972 3 1PY -0.02274 -0.02225 0.29397 0.24441 -0.00108 4 1PZ -0.02996 0.01790 -0.26788 -0.19354 -0.00271 5 2 C 1S 0.16276 -0.03465 0.38099 0.21184 0.02652 6 1PX 0.04666 0.00716 0.24512 0.18527 0.00079 7 1PY -0.18564 -0.04864 0.19051 0.18082 -0.05364 8 1PZ 0.03832 -0.00007 -0.21559 -0.16914 0.00228 9 3 C 1S -0.28817 0.08997 0.00354 0.01459 0.04008 10 1PX 0.12801 0.00771 0.02690 -0.18083 0.00594 11 1PY -0.12544 -0.06105 -0.07038 -0.02654 -0.06425 12 1PZ -0.09011 0.05163 0.03850 0.06491 -0.00024 13 4 C 1S 0.06625 -0.05882 -0.00208 0.01983 -0.01428 14 1PX -0.03769 0.05634 0.03137 -0.12575 0.03141 15 1PY 0.03753 -0.06086 -0.04607 0.00624 -0.06343 16 1PZ 0.04021 -0.01999 -0.01557 0.02060 0.00560 17 5 H 1S -0.03477 -0.02229 -0.10624 -0.10177 -0.02965 18 6 C 1S 0.01168 0.22784 0.08647 -0.06577 0.27144 19 1PX -0.01649 -0.03565 -0.06798 -0.02756 -0.07411 20 1PY 0.01990 0.12160 0.14023 -0.27705 0.34401 21 1PZ -0.01411 0.06037 -0.01270 0.15197 0.02333 22 7 C 1S 0.31019 -0.21618 0.14298 -0.19398 0.05258 23 1PX -0.00746 0.05858 -0.00304 -0.08338 -0.05249 24 1PY 0.33635 -0.13941 -0.08610 -0.01136 -0.11345 25 1PZ 0.27310 -0.19685 0.01113 -0.00894 0.05481 26 8 H 1S -0.04097 0.03082 0.00209 0.11540 0.02135 27 9 C 1S -0.10110 0.53775 0.06915 -0.04510 -0.32654 28 1PX -0.19386 0.05340 -0.13376 0.17661 0.19668 29 1PY 0.47528 0.25002 -0.17985 0.24031 0.10726 30 1PZ 0.23700 -0.13738 0.17494 -0.22691 -0.22192 31 10 C 1S -0.12803 -0.33663 0.14707 -0.24243 0.03650 32 1PX -0.07246 -0.09745 -0.01306 -0.02215 -0.03844 33 1PY 0.30741 0.38197 -0.03613 0.03700 -0.16944 34 1PZ 0.00673 0.08733 0.04091 0.06466 0.08478 35 11 H 1S 0.09175 -0.18500 -0.30529 0.34588 0.49451 36 12 H 1S -0.14984 -0.02034 -0.13791 0.12157 -0.01523 37 13 H 1S 0.08910 0.00487 -0.07836 -0.15123 0.00246 38 14 H 1S -0.03700 -0.02464 -0.04392 -0.02202 -0.05408 39 15 O 1S 0.00764 -0.00540 0.00251 -0.00384 -0.00070 40 1PX 0.00737 -0.00438 -0.00049 0.00640 0.00061 41 1PY 0.00156 0.00027 -0.00409 0.00368 -0.00752 42 1PZ 0.03278 -0.01953 0.00118 -0.00020 -0.00158 43 16 S 1S -0.01101 0.01069 0.01012 -0.00774 0.00987 44 1PX -0.03924 0.02062 -0.00308 0.00864 0.01433 45 1PY 0.00262 -0.00253 0.02251 -0.01908 0.01316 46 1PZ -0.03003 0.01893 -0.00140 -0.00435 0.00173 47 1D 0 0.00824 0.00139 0.00236 0.01005 0.01540 48 1D+1 0.02488 -0.01927 -0.00709 -0.00105 -0.01549 49 1D-1 0.00862 -0.00834 -0.01777 0.01712 -0.02428 50 1D+2 0.02562 -0.01437 0.00409 -0.02500 -0.00858 51 1D-2 -0.00325 0.00178 -0.03545 0.03980 -0.02454 52 17 O 1S -0.00245 0.00294 -0.00624 0.00532 -0.00114 53 1PX 0.01094 -0.00698 0.00031 0.00036 -0.00390 54 1PY 0.00201 -0.00039 0.01401 -0.00856 0.00910 55 1PZ 0.00498 -0.00729 -0.00686 0.00365 -0.00393 56 18 H 1S 0.13047 0.05026 -0.21112 0.14335 -0.15721 57 19 H 1S -0.04192 -0.31218 -0.19981 0.30033 -0.49431 46 47 48 49 50 V V V V V Eigenvalues -- 0.20304 0.20706 0.20901 0.21081 0.21270 1 1 C 1S 0.05963 -0.11165 -0.12644 -0.54421 -0.10480 2 1PX -0.14693 0.25977 0.14027 -0.22490 0.03403 3 1PY 0.20620 -0.42704 -0.15995 0.01789 -0.09232 4 1PZ 0.04632 -0.06183 -0.04429 0.13917 0.00734 5 2 C 1S -0.02026 -0.03539 0.09303 0.03297 0.01572 6 1PX -0.03577 -0.06360 -0.03902 0.15058 -0.04209 7 1PY -0.00066 0.18128 0.10590 0.07808 0.08866 8 1PZ 0.01203 -0.00366 -0.02063 -0.11374 -0.01843 9 3 C 1S 0.31397 0.12102 0.27910 0.00610 0.04971 10 1PX 0.33865 -0.01047 0.21055 0.00478 0.03875 11 1PY -0.16979 0.07086 -0.20371 0.02772 0.04386 12 1PZ -0.06809 -0.00537 -0.03108 0.00913 -0.02673 13 4 C 1S -0.16162 -0.01785 -0.14303 -0.14003 0.01020 14 1PX 0.41670 0.09031 0.30311 -0.14654 0.09242 15 1PY -0.26832 0.06014 -0.24142 -0.06363 0.04475 16 1PZ -0.04647 -0.03161 -0.02655 0.04225 -0.02437 17 5 H 1S 0.17679 -0.29096 -0.08337 0.59930 0.02581 18 6 C 1S -0.08984 -0.08302 -0.00719 0.05085 -0.03364 19 1PX 0.02827 -0.00485 -0.08345 0.03101 -0.06368 20 1PY -0.17101 -0.11918 0.07639 -0.04823 -0.02012 21 1PZ 0.01946 0.01357 0.02646 0.01748 0.06058 22 7 C 1S 0.14362 0.04528 -0.21834 -0.00205 0.25353 23 1PX -0.04504 -0.01198 -0.10413 0.00318 -0.00787 24 1PY -0.13417 -0.17298 0.31578 -0.00223 -0.23776 25 1PZ 0.03320 -0.01681 0.03958 -0.01153 0.07964 26 8 H 1S -0.12136 -0.09163 -0.03213 0.22838 -0.11625 27 9 C 1S -0.02446 0.00764 -0.06351 -0.00505 0.02395 28 1PX 0.03104 0.07439 -0.02137 0.02306 -0.09582 29 1PY 0.12259 0.05950 -0.08410 0.00948 0.18624 30 1PZ -0.01435 -0.08469 0.05278 -0.02696 0.09038 31 10 C 1S 0.04230 0.12652 -0.05579 0.01471 -0.37050 32 1PX -0.09622 -0.14814 0.10551 -0.04663 0.23813 33 1PY 0.12623 0.15145 -0.15179 0.01717 -0.10044 34 1PZ 0.07650 0.13764 -0.07920 0.05887 -0.22922 35 11 H 1S 0.09562 0.10172 -0.03925 0.03133 -0.02458 36 12 H 1S -0.19415 -0.32466 0.21140 -0.07329 0.55957 37 13 H 1S -0.26062 0.48897 0.24838 0.33090 0.15476 38 14 H 1S -0.13689 0.08862 -0.14894 0.04203 0.05519 39 15 O 1S 0.00263 -0.00023 -0.00068 -0.00066 0.00227 40 1PX 0.00580 0.00181 0.00235 0.00062 0.00804 41 1PY -0.00165 -0.00238 0.00315 0.00061 -0.00478 42 1PZ 0.00709 -0.00406 0.00967 -0.00126 0.00578 43 16 S 1S 0.00253 0.00516 -0.00870 -0.00005 0.00707 44 1PX -0.01136 0.00109 0.00578 -0.00007 -0.01017 45 1PY 0.01769 0.00906 -0.01222 -0.00099 0.01808 46 1PZ -0.01552 -0.00121 -0.00182 -0.00113 -0.01476 47 1D 0 0.00947 -0.01064 0.04079 0.00031 0.00975 48 1D+1 0.00368 -0.01318 0.01686 0.00205 0.00075 49 1D-1 0.00055 -0.00173 0.00109 0.00355 -0.00242 50 1D+2 -0.00901 -0.01255 -0.00205 -0.00646 -0.01208 51 1D-2 -0.02359 -0.01082 0.01996 -0.00306 -0.03804 52 17 O 1S -0.00665 -0.00408 0.00418 0.00039 -0.00744 53 1PX 0.00291 -0.00186 0.00013 -0.00181 0.00467 54 1PY 0.01612 0.00893 -0.01262 0.00099 0.01837 55 1PZ -0.00121 -0.00403 0.00567 -0.00028 -0.00646 56 18 H 1S -0.22602 -0.18982 0.44893 -0.00550 -0.38355 57 19 H 1S 0.21313 0.14266 -0.07175 -0.00720 0.02295 51 52 53 54 55 V V V V V Eigenvalues -- 0.22593 0.23306 0.23637 0.24667 0.25404 1 1 C 1S 0.10662 -0.11529 0.00361 0.00117 0.00009 2 1PX 0.06007 -0.04772 0.00384 -0.00473 0.00281 3 1PY -0.09439 -0.00663 -0.00149 -0.00220 -0.00095 4 1PZ -0.01590 0.03121 -0.00408 0.00570 -0.00183 5 2 C 1S -0.09474 -0.03478 0.00126 -0.01046 0.00591 6 1PX -0.07784 0.06184 -0.00177 -0.00104 -0.00512 7 1PY 0.06326 0.04664 0.00437 -0.00392 0.00113 8 1PZ 0.02699 -0.03588 0.00398 -0.00432 0.00130 9 3 C 1S -0.00886 -0.06453 0.00958 -0.01706 0.00463 10 1PX 0.11718 -0.20537 0.02571 -0.02764 0.01163 11 1PY 0.20710 0.14352 -0.00579 0.02478 -0.00033 12 1PZ -0.06580 0.03600 -0.00318 -0.00375 0.00699 13 4 C 1S -0.02574 0.59456 -0.04749 0.03972 -0.00907 14 1PX -0.31221 0.10986 -0.00760 -0.00980 0.00244 15 1PY -0.49874 -0.14992 0.00072 0.00216 -0.00277 16 1PZ 0.14760 -0.00765 0.00042 0.00470 -0.00292 17 5 H 1S -0.16589 0.14079 -0.00861 0.00450 -0.00277 18 6 C 1S -0.02963 0.02223 -0.00129 0.00218 -0.00090 19 1PX -0.00037 0.02400 -0.00612 0.01169 0.00037 20 1PY -0.02088 -0.01395 -0.00109 -0.01384 0.04735 21 1PZ -0.00328 -0.00329 -0.00310 -0.00191 -0.00383 22 7 C 1S 0.13137 -0.04487 0.02577 -0.02919 0.03640 23 1PX 0.08085 -0.00006 -0.00343 0.05580 -0.02080 24 1PY -0.02696 -0.02731 -0.02573 -0.02397 -0.03397 25 1PZ -0.00808 -0.01223 -0.00796 0.01725 -0.02501 26 8 H 1S 0.50755 -0.42938 0.03699 -0.01861 0.00423 27 9 C 1S 0.01173 0.01775 0.00154 0.00987 0.00061 28 1PX -0.03736 0.01445 0.00002 0.01069 0.00320 29 1PY 0.01352 -0.00591 0.00603 -0.01171 -0.00428 30 1PZ 0.03319 -0.02505 0.00525 0.00182 0.01311 31 10 C 1S -0.01653 0.00421 -0.00257 0.00792 0.01061 32 1PX 0.01757 -0.01603 0.00134 -0.00904 -0.00054 33 1PY 0.00903 0.01207 0.00105 0.00645 0.00306 34 1PZ -0.02255 0.01712 -0.00621 0.00974 -0.00299 35 11 H 1S -0.02983 0.00352 -0.00144 -0.00733 -0.00667 36 12 H 1S 0.02601 -0.02200 0.00447 -0.01572 -0.00700 37 13 H 1S 0.01329 0.07068 -0.00074 0.00059 0.00122 38 14 H 1S -0.44383 -0.54062 0.03425 -0.02500 0.00508 39 15 O 1S 0.00148 0.00144 0.02988 0.00674 0.02787 40 1PX 0.00065 -0.01033 -0.13136 0.05544 0.03677 41 1PY 0.00122 -0.00463 -0.06970 -0.00191 0.08407 42 1PZ -0.00137 0.00312 0.12486 0.09832 0.09918 43 16 S 1S 0.00157 -0.00605 -0.08624 -0.00209 -0.05594 44 1PX -0.00883 0.00801 0.03658 -0.03650 -0.02747 45 1PY 0.00350 -0.00481 -0.01210 -0.01550 -0.02676 46 1PZ -0.00267 0.00672 0.02159 -0.02087 0.04947 47 1D 0 -0.01523 -0.03262 0.24424 0.90736 0.09049 48 1D+1 0.01529 -0.03384 -0.22906 0.25975 0.33409 49 1D-1 0.00730 -0.01215 -0.33604 -0.10405 0.64820 50 1D+2 0.00996 0.04026 0.58134 -0.13297 -0.19276 51 1D-2 -0.02426 0.07009 0.57605 -0.22051 0.60394 52 17 O 1S -0.00212 0.00497 0.04839 0.00499 0.03588 53 1PX 0.00491 -0.00668 -0.02516 0.03017 -0.02984 54 1PY 0.00483 -0.01601 -0.16538 0.00641 -0.14204 55 1PZ -0.00262 0.00570 0.13390 0.07457 -0.01625 56 18 H 1S -0.10115 0.03090 -0.03894 -0.00226 -0.04542 57 19 H 1S 0.03240 -0.00478 0.00349 0.00757 -0.02651 56 57 V V Eigenvalues -- 0.26075 0.28871 1 1 C 1S -0.00538 0.00008 2 1PX 0.00232 -0.00005 3 1PY 0.00134 0.00022 4 1PZ -0.00279 0.00021 5 2 C 1S 0.00392 0.00020 6 1PX 0.00523 0.00063 7 1PY 0.00586 -0.00094 8 1PZ -0.00228 -0.00004 9 3 C 1S 0.01822 -0.00081 10 1PX -0.02115 0.00233 11 1PY -0.01266 -0.00077 12 1PZ 0.00209 0.00795 13 4 C 1S 0.00160 0.00047 14 1PX 0.00991 0.00084 15 1PY 0.00629 -0.00042 16 1PZ -0.00375 -0.00109 17 5 H 1S 0.00178 0.00002 18 6 C 1S 0.00226 0.00818 19 1PX -0.00164 -0.00763 20 1PY 0.00275 -0.00458 21 1PZ 0.00591 -0.01023 22 7 C 1S -0.06354 0.00793 23 1PX 0.03012 -0.02452 24 1PY -0.05353 0.00756 25 1PZ 0.06209 -0.01020 26 8 H 1S -0.00949 -0.00096 27 9 C 1S 0.00513 -0.00275 28 1PX 0.00233 -0.00072 29 1PY 0.00293 0.00087 30 1PZ -0.02217 0.00385 31 10 C 1S -0.00389 0.00206 32 1PX -0.00160 0.00211 33 1PY 0.00158 0.00091 34 1PZ 0.00448 0.00210 35 11 H 1S 0.00767 0.00021 36 12 H 1S -0.00056 -0.00082 37 13 H 1S 0.00209 -0.00006 38 14 H 1S 0.00323 -0.00082 39 15 O 1S 0.01983 -0.11034 40 1PX -0.08528 0.17460 41 1PY 0.04615 -0.17544 42 1PZ -0.02231 -0.16265 43 16 S 1S -0.02875 0.02988 44 1PX 0.00913 0.12601 45 1PY -0.05979 -0.19320 46 1PZ 0.08473 -0.08081 47 1D 0 -0.15922 0.19355 48 1D+1 0.66635 -0.48060 49 1D-1 0.10482 0.58479 50 1D+2 0.62093 0.33526 51 1D-2 -0.27927 -0.27505 52 17 O 1S 0.03586 0.06438 53 1PX 0.10685 0.05938 54 1PY -0.08048 -0.17782 55 1PZ 0.03568 0.02283 56 18 H 1S -0.00140 -0.00273 57 19 H 1S -0.00263 0.00249 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13173 2 1PX 0.04517 1.07181 3 1PY 0.04137 -0.05790 1.09469 4 1PZ -0.04658 -0.03770 0.00307 0.95603 5 2 C 1S 0.32578 -0.30440 -0.29556 0.32023 1.10892 6 1PX 0.30491 0.01271 -0.20291 0.51008 0.00643 7 1PY 0.28129 -0.16173 -0.07574 0.39587 -0.01367 8 1PZ -0.25790 0.59611 0.36856 0.51780 0.03029 9 3 C 1S -0.00955 -0.00244 0.02544 -0.00428 0.27347 10 1PX -0.00281 -0.00514 -0.01355 -0.01246 -0.04058 11 1PY -0.01178 -0.00066 0.02532 -0.02400 0.46999 12 1PZ 0.00360 0.00215 0.00294 -0.00730 -0.06189 13 4 C 1S -0.01493 -0.01499 0.00672 -0.00422 -0.01224 14 1PX -0.00560 -0.03664 -0.00711 -0.02867 0.00797 15 1PY -0.00843 -0.02969 -0.00780 -0.03217 -0.03311 16 1PZ 0.01766 -0.13309 -0.06539 -0.20423 0.00164 17 5 H 1S 0.56112 0.67401 -0.29915 -0.31823 -0.01019 18 6 C 1S -0.01903 0.02144 -0.01721 -0.03532 0.25513 19 1PX -0.00570 0.03808 0.01087 0.02154 0.40333 20 1PY -0.00616 -0.00576 -0.00022 0.03784 -0.17795 21 1PZ 0.01144 0.01310 0.00844 0.06157 -0.15810 22 7 C 1S 0.01689 -0.01721 -0.01927 0.00391 -0.01740 23 1PX 0.03095 0.01139 -0.01181 0.08468 -0.01912 24 1PY 0.01567 -0.01375 -0.01412 0.00510 -0.02517 25 1PZ -0.00541 0.02553 0.01532 0.03282 0.01672 26 8 H 1S 0.00057 0.00624 -0.00710 0.01017 -0.01708 27 9 C 1S 0.00284 -0.00437 -0.00411 0.00367 -0.01648 28 1PX 0.00327 -0.02072 -0.00964 -0.02277 -0.01611 29 1PY 0.00024 -0.00140 -0.00194 0.00099 -0.00928 30 1PZ 0.00016 -0.01498 -0.00579 -0.02412 -0.00278 31 10 C 1S 0.01873 -0.03424 -0.01609 -0.01578 -0.00765 32 1PX 0.00301 -0.05732 -0.02689 -0.10056 -0.01053 33 1PY 0.00999 -0.03288 -0.01547 -0.03304 -0.00410 34 1PZ -0.03262 0.01017 0.00761 -0.06113 0.02463 35 11 H 1S 0.00455 -0.00699 -0.00429 -0.00342 0.00235 36 12 H 1S -0.00462 0.00894 0.00362 -0.00029 0.03817 37 13 H 1S 0.55886 -0.15875 0.78525 -0.10096 -0.00672 38 14 H 1S 0.00573 0.00487 -0.00148 -0.00155 0.05499 39 15 O 1S 0.00017 0.00249 0.00119 0.00449 0.00069 40 1PX -0.00013 0.01981 0.00917 0.03878 -0.00869 41 1PY -0.00108 0.01250 0.00603 0.02162 -0.00737 42 1PZ -0.00105 0.01327 0.00665 0.02031 0.00334 43 16 S 1S 0.00572 0.01675 0.00523 0.04359 -0.00840 44 1PX 0.00257 -0.01666 -0.00976 -0.02752 0.00386 45 1PY 0.00249 -0.00017 -0.00150 0.00162 0.00851 46 1PZ 0.00485 0.00371 -0.00013 0.01413 -0.00642 47 1D 0 0.00051 -0.00155 -0.00125 -0.00202 -0.00386 48 1D+1 -0.00041 -0.00858 -0.00420 -0.01724 -0.00051 49 1D-1 0.00156 0.00450 0.00168 0.00904 0.00520 50 1D+2 0.00009 0.00234 0.00082 0.00407 0.00286 51 1D-2 0.00080 0.00721 0.00300 0.01428 0.00101 52 17 O 1S 0.00020 0.00091 0.00034 0.00328 -0.00092 53 1PX 0.00484 0.04181 0.01780 0.09224 -0.03288 54 1PY 0.00428 0.02303 0.00914 0.05177 -0.00209 55 1PZ 0.00444 0.01928 0.00915 0.04809 -0.00974 56 18 H 1S -0.00467 0.00289 0.00538 -0.00362 0.04040 57 19 H 1S -0.00817 -0.00104 0.00737 -0.00470 -0.01640 6 7 8 9 10 6 1PX 0.95936 7 1PY 0.01206 0.99135 8 1PZ 0.02103 0.00979 1.01354 9 3 C 1S 0.07500 -0.45636 0.07507 1.08362 10 1PX 0.09216 0.07363 0.02448 0.01022 0.92803 11 1PY 0.12753 -0.62322 0.14028 0.00549 -0.01923 12 1PZ 0.02897 0.14619 0.20010 0.00418 0.00524 13 4 C 1S -0.00685 0.01471 -0.00417 0.33276 0.41445 14 1PX 0.00160 -0.02055 0.00282 -0.45736 -0.35116 15 1PY 0.00355 0.03898 -0.00985 0.27567 0.34851 16 1PZ 0.00293 0.00273 0.00673 0.06856 0.25324 17 5 H 1S 0.00558 -0.02144 -0.00232 -0.01612 0.00405 18 6 C 1S -0.42726 0.14451 0.11202 -0.01021 -0.00476 19 1PX -0.45280 0.26226 0.27596 -0.03021 0.02447 20 1PY 0.28285 0.00630 -0.03315 0.01149 0.02007 21 1PZ 0.29863 -0.04822 0.10757 -0.00216 0.01480 22 7 C 1S -0.00689 0.02099 -0.00396 0.25580 -0.39247 23 1PX -0.00050 0.03482 -0.00654 0.38793 -0.42912 24 1PY -0.02239 0.03024 -0.00508 0.21768 -0.29041 25 1PZ 0.00634 -0.01545 0.00790 -0.14776 0.24012 26 8 H 1S -0.00350 0.02326 -0.00419 -0.01034 0.00708 27 9 C 1S 0.01107 0.00080 -0.01237 -0.00297 0.00424 28 1PX 0.00656 -0.02602 -0.04227 0.00931 -0.02901 29 1PY 0.01629 -0.00280 0.00364 0.00084 -0.00702 30 1PZ 0.00506 -0.02141 -0.01901 0.02324 -0.04924 31 10 C 1S 0.01147 -0.00386 -0.00142 -0.02096 0.01715 32 1PX 0.00454 -0.00591 0.01958 -0.03200 0.03891 33 1PY 0.00346 0.00455 -0.00525 0.00007 -0.00362 34 1PZ -0.05117 0.01364 0.00893 -0.00586 0.01761 35 11 H 1S -0.00331 0.00170 0.00397 0.03659 -0.05032 36 12 H 1S -0.05504 0.01497 0.00983 0.00767 -0.00848 37 13 H 1S -0.02043 0.00285 0.01104 0.05221 -0.00475 38 14 H 1S 0.01421 -0.07498 0.01339 -0.00770 -0.01849 39 15 O 1S 0.00029 0.00136 0.00413 -0.00610 0.00488 40 1PX 0.01865 -0.01059 -0.00571 -0.01478 0.01351 41 1PY 0.00800 0.00234 0.00282 -0.01782 0.01617 42 1PZ -0.00035 -0.00165 0.00331 -0.02291 0.02591 43 16 S 1S 0.01027 -0.00521 -0.00544 -0.00483 0.01024 44 1PX -0.02316 -0.00299 -0.01471 0.02191 -0.04704 45 1PY -0.02268 -0.00248 -0.01221 0.00316 -0.01083 46 1PZ 0.00669 0.01138 0.01502 -0.00802 0.01058 47 1D 0 0.00147 0.00389 -0.00024 -0.00109 0.00304 48 1D+1 -0.00812 0.00046 -0.00477 0.01181 -0.02483 49 1D-1 -0.00776 0.00103 0.00103 0.00290 -0.00167 50 1D+2 -0.00783 -0.00284 -0.00562 0.00631 -0.01412 51 1D-2 -0.00213 -0.00646 -0.00524 0.00138 0.00250 52 17 O 1S 0.00622 0.00516 0.01115 -0.00084 0.00105 53 1PX 0.05705 -0.00548 0.00334 -0.02488 0.04344 54 1PY 0.00923 -0.00132 -0.00030 -0.00828 0.01946 55 1PZ 0.03603 0.00584 0.02382 -0.01067 0.01812 56 18 H 1S 0.00823 -0.05090 0.01280 -0.00233 0.00464 57 19 H 1S 0.03316 -0.00248 -0.00520 0.03900 -0.00777 11 12 13 14 15 11 1PY 0.91491 12 1PZ 0.00616 0.95878 13 4 C 1S -0.24463 -0.06735 1.12416 14 1PX 0.34549 0.25285 0.06374 1.06101 15 1PY -0.02868 0.06840 -0.03850 0.04443 1.11789 16 1PZ 0.08533 0.87247 -0.00699 -0.00380 -0.02586 17 5 H 1S -0.02153 0.00571 0.00186 -0.00044 0.01066 18 6 C 1S -0.02046 -0.00034 0.01564 -0.02218 0.01327 19 1PX -0.02963 0.00880 0.03617 -0.04322 0.02863 20 1PY 0.02315 -0.00697 -0.00839 0.01211 -0.00406 21 1PZ 0.01611 0.00463 -0.00314 0.00680 -0.00309 22 7 C 1S -0.20846 0.11474 -0.01715 0.03158 0.01800 23 1PX -0.28483 0.23727 -0.01458 0.02049 -0.00555 24 1PY -0.06919 0.09412 0.00969 0.02040 -0.00523 25 1PZ 0.12054 0.11277 0.00287 -0.02385 -0.00853 26 8 H 1S 0.02669 -0.00461 0.56032 0.68002 0.37301 27 9 C 1S 0.00218 0.00206 0.01358 -0.02716 -0.00180 28 1PX 0.00195 0.02820 -0.00639 -0.00676 -0.01536 29 1PY 0.00300 0.00457 -0.00871 0.01891 0.00058 30 1PZ -0.01979 0.00038 -0.02997 0.04138 -0.01150 31 10 C 1S -0.00243 -0.00842 0.00340 -0.00708 0.00330 32 1PX 0.02069 -0.03571 0.00937 -0.01131 0.00576 33 1PY -0.00532 -0.00888 0.00307 -0.00145 0.00022 34 1PZ 0.02169 -0.01806 0.00352 -0.00430 0.00136 35 11 H 1S -0.02532 0.00755 -0.00328 0.01105 0.00177 36 12 H 1S -0.00078 0.00616 0.00285 -0.00481 0.00050 37 13 H 1S 0.07363 -0.01332 0.00546 0.00360 0.00023 38 14 H 1S -0.02207 0.00256 0.55957 0.02247 -0.79518 39 15 O 1S 0.00008 0.00049 -0.00017 0.00017 0.00213 40 1PX -0.00109 -0.03441 -0.00244 -0.00237 0.00188 41 1PY 0.00494 -0.01789 0.00211 -0.00067 0.00510 42 1PZ 0.00618 -0.00996 -0.00169 -0.00130 0.00083 43 16 S 1S 0.00373 0.01368 0.00581 -0.00637 0.00387 44 1PX -0.00467 -0.03196 0.01125 0.01191 0.01758 45 1PY -0.00020 0.00351 -0.00150 0.00635 -0.00016 46 1PZ 0.00424 0.01351 0.01221 0.00177 0.01743 47 1D 0 -0.00057 0.00137 0.00345 -0.00221 0.00187 48 1D+1 -0.00662 -0.00755 0.00044 0.00433 0.00113 49 1D-1 -0.00274 0.00952 -0.00081 -0.00186 -0.00333 50 1D+2 -0.00373 -0.00093 -0.00262 0.00313 -0.00228 51 1D-2 0.00282 0.00550 -0.00100 -0.00219 -0.00327 52 17 O 1S 0.00008 -0.00226 0.00205 -0.00092 0.00256 53 1PX 0.01387 0.01179 0.00177 -0.00833 0.00013 54 1PY 0.00662 0.01441 0.00038 -0.00509 -0.00327 55 1PZ 0.00447 -0.00047 0.00229 -0.00714 -0.00037 56 18 H 1S -0.01304 -0.00117 -0.00884 0.00967 -0.00582 57 19 H 1S 0.05231 -0.00882 -0.00598 0.00862 -0.00636 16 17 18 19 20 16 1PZ 1.05348 17 5 H 1S -0.00272 0.83293 18 6 C 1S -0.02505 0.05765 1.16086 19 1PX 0.02256 0.06311 -0.00399 0.86959 20 1PY 0.03133 -0.02593 0.05286 -0.05788 1.04534 21 1PZ 0.03689 -0.03291 -0.01149 -0.09993 -0.05988 22 7 C 1S -0.00114 0.00536 -0.05405 0.05440 0.05865 23 1PX -0.02240 0.00207 0.06315 -0.15725 -0.09992 24 1PY -0.00983 0.00511 -0.03845 0.04361 0.03591 25 1PZ -0.02196 -0.00382 0.06139 -0.13401 -0.10122 26 8 H 1S -0.21357 0.02890 0.00709 -0.00328 -0.00825 27 9 C 1S -0.04827 -0.00215 0.00102 -0.00643 0.00865 28 1PX -0.11490 -0.00408 -0.02261 0.03391 0.01787 29 1PY 0.03087 -0.00137 -0.00712 0.00541 0.01288 30 1PZ -0.00733 -0.00144 -0.01374 0.03656 0.03345 31 10 C 1S -0.00247 -0.00700 0.25446 -0.14548 -0.19950 32 1PX 0.01497 0.00079 0.08299 0.25048 0.03524 33 1PY 0.00342 -0.00256 0.16793 -0.04277 -0.01184 34 1PZ 0.00523 0.01732 -0.45972 0.41000 0.38502 35 11 H 1S 0.01691 0.00033 0.03662 -0.00640 -0.02078 36 12 H 1S -0.01116 0.00877 -0.02045 0.00797 0.01441 37 13 H 1S -0.00792 -0.00709 -0.02025 -0.02124 0.01131 38 14 H 1S 0.12138 -0.00179 -0.00886 -0.00885 0.00820 39 15 O 1S 0.00862 0.00009 0.00883 -0.01360 -0.01103 40 1PX 0.00991 -0.00384 0.01150 -0.03995 -0.01398 41 1PY 0.02059 -0.00094 -0.01254 -0.00016 0.00957 42 1PZ 0.00751 -0.00070 0.02002 -0.03672 -0.01766 43 16 S 1S 0.01336 -0.00368 0.05473 -0.10695 -0.09014 44 1PX 0.07444 0.00332 -0.01325 0.06360 -0.00501 45 1PY 0.00855 0.00179 0.06139 -0.05086 -0.06639 46 1PZ 0.07396 -0.00083 0.02673 -0.04797 -0.07476 47 1D 0 0.00657 0.00025 -0.00506 0.00977 0.00472 48 1D+1 0.00272 0.00155 -0.01262 0.03729 0.02133 49 1D-1 -0.01320 0.00040 0.02742 -0.04699 -0.04886 50 1D+2 -0.00566 0.00047 0.00536 -0.00533 -0.00530 51 1D-2 -0.01047 -0.00099 0.02494 -0.04088 -0.04454 52 17 O 1S 0.00887 -0.00011 -0.01146 -0.01646 -0.00449 53 1PX 0.00535 -0.01025 0.08105 -0.18346 -0.11171 54 1PY -0.00845 -0.00360 0.08302 -0.16718 -0.09656 55 1PZ -0.00289 -0.00580 0.05691 -0.17144 -0.08130 56 18 H 1S 0.01697 -0.00221 0.01901 -0.01320 -0.01719 57 19 H 1S 0.00791 0.00187 0.57337 -0.13805 0.77554 21 22 23 24 25 21 1PZ 0.83605 22 7 C 1S 0.05359 1.13955 23 1PX -0.12457 -0.03615 1.04745 24 1PY 0.04323 -0.05172 -0.00484 1.12851 25 1PZ -0.17160 -0.06907 0.05424 -0.02966 1.05159 26 8 H 1S -0.00961 0.05612 0.06468 0.02943 -0.02947 27 9 C 1S -0.00918 0.25667 -0.18939 0.20560 0.40497 28 1PX 0.01946 0.15324 0.19787 0.09878 0.58048 29 1PY -0.02486 -0.20319 0.14672 -0.05119 -0.29420 30 1PZ 0.04287 -0.40269 0.43286 -0.27464 -0.15105 31 10 C 1S 0.41399 0.00064 -0.00495 -0.01301 -0.00638 32 1PX 0.48699 0.02057 -0.07693 0.02101 -0.09674 33 1PY 0.36206 0.01524 -0.03468 0.02799 0.00104 34 1PZ -0.23781 0.01699 -0.04211 -0.00432 -0.03430 35 11 H 1S 0.07561 -0.01623 0.00435 -0.00556 -0.03638 36 12 H 1S -0.00694 0.03514 -0.01011 0.02524 0.07176 37 13 H 1S 0.00721 -0.00865 -0.01058 -0.00978 0.00554 38 14 H 1S 0.00703 -0.02045 -0.01951 -0.01233 0.01108 39 15 O 1S -0.00950 -0.01612 0.00396 0.00096 0.01098 40 1PX -0.04907 -0.04200 0.05983 -0.04154 0.03329 41 1PY 0.01172 -0.00978 0.01092 -0.02014 0.05209 42 1PZ -0.03038 -0.07151 0.07660 -0.03615 0.05120 43 16 S 1S -0.12292 0.04830 -0.09975 0.05075 -0.11715 44 1PX 0.04325 0.18215 -0.21258 0.12764 -0.29776 45 1PY -0.05546 -0.05653 0.06838 0.03003 0.07091 46 1PZ -0.04083 0.16817 -0.27341 0.12514 -0.24543 47 1D 0 0.01658 0.02846 -0.05176 0.02700 -0.02302 48 1D+1 0.03533 0.05398 -0.05598 0.04118 -0.07970 49 1D-1 -0.04151 -0.03813 0.05490 0.00021 0.05408 50 1D+2 -0.00898 -0.01343 0.03531 0.00947 0.01953 51 1D-2 -0.05680 -0.02230 0.02678 -0.00218 0.02907 52 17 O 1S -0.02199 0.02942 -0.04224 0.00765 -0.04378 53 1PX -0.23970 -0.01216 -0.01399 -0.01588 0.00441 54 1PY -0.19184 -0.03251 0.02103 0.00030 0.01639 55 1PZ -0.17638 0.00371 -0.01557 -0.01226 -0.02217 56 18 H 1S -0.01108 0.54645 0.01952 -0.80579 -0.00910 57 19 H 1S -0.10767 0.02021 -0.01985 0.01353 -0.02007 26 27 28 29 30 26 8 H 1S 0.83928 27 9 C 1S -0.00409 1.11854 28 1PX 0.01067 -0.01095 0.96609 29 1PY 0.00262 -0.04732 0.00722 0.99412 30 1PZ 0.01784 0.06019 -0.07858 -0.04241 0.94419 31 10 C 1S -0.00281 0.29567 0.02008 0.50303 0.01887 32 1PX -0.01099 0.06631 0.49536 0.10072 0.30713 33 1PY -0.00106 -0.48485 0.12767 -0.62286 0.07785 34 1PZ -0.00472 0.05125 0.23121 0.08872 0.28884 35 11 H 1S 0.00848 0.57743 -0.41577 -0.42299 0.52611 36 12 H 1S 0.00183 -0.01007 -0.02072 -0.01013 -0.01200 37 13 H 1S -0.00134 -0.00050 0.00220 0.00040 0.00222 38 14 H 1S -0.00203 0.00289 -0.00161 -0.00070 -0.00698 39 15 O 1S -0.00017 0.01249 0.00806 -0.00378 -0.00899 40 1PX -0.00192 -0.01102 0.10380 -0.00370 0.09232 41 1PY -0.00371 0.00569 -0.00804 -0.00158 -0.00770 42 1PZ -0.00351 0.02811 0.10385 -0.01413 0.04634 43 16 S 1S -0.00341 -0.01668 0.09728 0.00499 0.09059 44 1PX 0.00308 0.00760 -0.09874 -0.00634 -0.09391 45 1PY 0.00255 0.00359 -0.01198 0.00843 -0.01443 46 1PZ -0.00444 0.02650 -0.04358 -0.00176 -0.06446 47 1D 0 -0.00124 0.00750 -0.03238 0.00104 -0.03909 48 1D+1 0.00360 -0.00290 -0.03825 0.00116 -0.03597 49 1D-1 0.00046 0.00309 0.02515 0.00443 0.01751 50 1D+2 0.00254 -0.00413 0.02477 0.00249 0.02260 51 1D-2 -0.00070 -0.01035 0.04285 0.00247 0.04718 52 17 O 1S -0.00100 0.00296 -0.01136 -0.00332 -0.01219 53 1PX -0.00917 -0.00753 0.09705 -0.00129 0.09188 54 1PY -0.00377 -0.02069 0.10721 0.00881 0.11244 55 1PZ -0.00512 -0.01590 0.05525 0.00028 0.06358 56 18 H 1S 0.00650 -0.00814 0.01106 -0.00258 0.01822 57 19 H 1S -0.00276 0.04009 0.00018 0.05132 -0.00499 31 32 33 34 35 31 10 C 1S 1.11835 32 1PX -0.00145 1.17114 33 1PY 0.05596 0.02097 1.04065 34 1PZ 0.06797 0.03297 0.06451 1.03483 35 11 H 1S -0.01818 -0.00110 0.02425 -0.00094 0.85474 36 12 H 1S 0.57626 -0.48099 0.41373 0.46903 -0.01067 37 13 H 1S 0.00383 0.00118 0.00033 -0.00673 -0.00061 38 14 H 1S -0.00057 0.00376 -0.00008 0.00334 -0.00333 39 15 O 1S 0.00319 -0.01492 -0.00541 -0.01249 -0.00177 40 1PX -0.02159 -0.02644 -0.00743 0.01482 -0.00517 41 1PY 0.00054 -0.01471 -0.00876 -0.00258 -0.00223 42 1PZ -0.00439 -0.08291 -0.02368 -0.04805 -0.01238 43 16 S 1S -0.00994 0.02243 0.00469 0.03063 0.01193 44 1PX 0.01661 0.11608 0.04137 0.04425 0.01704 45 1PY 0.01276 -0.02063 -0.00756 -0.03544 -0.00323 46 1PZ 0.01936 0.06597 0.01340 0.02308 0.02157 47 1D 0 0.00584 -0.00054 -0.00270 -0.01100 0.00009 48 1D+1 -0.00039 0.02267 0.00811 0.00720 0.00202 49 1D-1 0.00685 -0.02033 -0.00891 -0.02514 -0.00300 50 1D+2 -0.00438 -0.02272 -0.00667 -0.01066 -0.00188 51 1D-2 -0.00020 0.00790 0.00380 0.00594 0.00172 52 17 O 1S 0.00505 0.03633 0.01304 0.01979 0.00429 53 1PX -0.00034 0.05317 0.01744 0.06348 0.00457 54 1PY -0.00242 0.01178 0.00606 0.02041 0.00085 55 1PZ -0.01835 0.08538 0.02195 0.09955 0.00470 56 18 H 1S 0.04372 0.00475 -0.05770 0.00026 -0.01270 57 19 H 1S -0.01694 0.00289 -0.00477 0.03074 -0.01196 36 37 38 39 40 36 12 H 1S 0.82663 37 13 H 1S -0.00298 0.84326 38 14 H 1S -0.00078 0.00662 0.83447 39 15 O 1S 0.00224 0.00011 0.00055 1.89567 40 1PX 0.00847 0.00270 0.00272 0.15667 1.56271 41 1PY 0.00057 0.00062 -0.00017 -0.13697 0.08960 42 1PZ 0.00865 0.00096 0.00154 -0.14457 0.12079 43 16 S 1S 0.01432 0.00160 0.00187 0.07402 -0.09786 44 1PX -0.00817 -0.00154 0.00098 0.19328 0.05042 45 1PY 0.00154 -0.00001 -0.00029 -0.16749 0.39411 46 1PZ 0.00728 -0.00089 0.00161 -0.21341 0.52431 47 1D 0 -0.00258 -0.00056 0.00034 -0.00904 -0.06062 48 1D+1 -0.00453 -0.00095 -0.00077 -0.04474 0.03887 49 1D-1 0.00084 -0.00010 -0.00039 0.04305 -0.19325 50 1D+2 0.00191 0.00007 -0.00031 -0.00475 0.19466 51 1D-2 0.00306 0.00109 0.00072 -0.05109 0.07432 52 17 O 1S 0.00060 -0.00009 0.00021 0.01895 -0.03413 53 1PX 0.01620 0.00489 0.00260 -0.05334 -0.10561 54 1PY 0.01187 0.00197 0.00134 -0.00621 -0.04954 55 1PZ 0.01325 0.00140 0.00120 0.07427 -0.23382 56 18 H 1S -0.00920 0.00841 0.01831 -0.00155 0.02178 57 19 H 1S -0.00890 0.01994 0.00913 -0.00196 0.01477 41 42 43 44 45 41 1PY 1.56485 42 1PZ -0.15568 1.67797 43 16 S 1S 0.18635 0.09943 1.83895 44 1PX 0.45980 0.43081 -0.22057 0.88765 45 1PY 0.22300 -0.28759 -0.09210 0.04392 0.77011 46 1PZ -0.36376 -0.05839 0.17214 -0.06384 -0.05517 47 1D 0 0.12328 -0.22643 0.03693 -0.01818 -0.04882 48 1D+1 -0.16894 -0.07342 0.00036 -0.05154 0.01803 49 1D-1 0.06733 0.05476 -0.02027 0.01156 -0.08982 50 1D+2 0.23009 -0.04556 0.08051 -0.02246 -0.07541 51 1D-2 0.00197 -0.25891 0.09551 -0.07723 -0.01457 52 17 O 1S -0.06668 0.05319 0.03935 -0.03381 0.27175 53 1PX -0.23443 -0.11647 0.05888 0.47913 0.22284 54 1PY 0.18541 -0.09900 -0.19186 0.10055 -0.56604 55 1PZ 0.01363 0.00773 -0.03515 0.08488 0.35358 56 18 H 1S 0.01253 -0.01078 0.00305 -0.01493 -0.03558 57 19 H 1S 0.00491 0.00355 0.00643 -0.01755 -0.00330 46 47 48 49 50 46 1PZ 0.83623 47 1D 0 -0.00375 0.05981 48 1D+1 0.08386 0.00166 0.04295 49 1D-1 -0.04386 -0.00221 -0.04031 0.07581 50 1D+2 0.05972 0.04067 -0.02109 -0.00242 0.11147 51 1D-2 0.08614 0.05305 0.01205 -0.02160 0.04560 52 17 O 1S -0.10279 -0.02943 0.01424 -0.02757 -0.05759 53 1PX -0.04764 0.01072 0.02679 -0.06981 -0.15488 54 1PY 0.38495 0.11303 -0.08309 0.16039 0.19523 55 1PZ 0.29957 -0.12391 -0.06602 0.19366 -0.16515 56 18 H 1S -0.01206 -0.00699 -0.00574 -0.01641 -0.00997 57 19 H 1S -0.02171 -0.00036 0.00415 -0.01615 0.00261 51 52 53 54 55 51 1D-2 0.11450 52 17 O 1S -0.04653 1.91964 53 1PX 0.20198 -0.06013 1.61169 54 1PY 0.17328 0.18613 0.02908 1.41937 55 1PZ -0.15811 -0.06846 -0.17037 0.01510 1.68600 56 18 H 1S -0.00468 0.00591 0.00956 -0.01774 0.01247 57 19 H 1S -0.00980 -0.00007 -0.00370 -0.00191 -0.00270 56 57 56 18 H 1S 0.81159 57 19 H 1S 0.00171 0.84556 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13173 2 1PX 0.00000 1.07181 3 1PY 0.00000 0.00000 1.09469 4 1PZ 0.00000 0.00000 0.00000 0.95603 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10892 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.95936 7 1PY 0.00000 0.99135 8 1PZ 0.00000 0.00000 1.01354 9 3 C 1S 0.00000 0.00000 0.00000 1.08362 10 1PX 0.00000 0.00000 0.00000 0.00000 0.92803 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.91491 12 1PZ 0.00000 0.95878 13 4 C 1S 0.00000 0.00000 1.12416 14 1PX 0.00000 0.00000 0.00000 1.06101 15 1PY 0.00000 0.00000 0.00000 0.00000 1.11789 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05348 17 5 H 1S 0.00000 0.83293 18 6 C 1S 0.00000 0.00000 1.16086 19 1PX 0.00000 0.00000 0.00000 0.86959 20 1PY 0.00000 0.00000 0.00000 0.00000 1.04534 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 0.83605 22 7 C 1S 0.00000 1.13955 23 1PX 0.00000 0.00000 1.04745 24 1PY 0.00000 0.00000 0.00000 1.12851 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.05159 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.83928 27 9 C 1S 0.00000 1.11854 28 1PX 0.00000 0.00000 0.96609 29 1PY 0.00000 0.00000 0.00000 0.99412 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.94419 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 10 C 1S 1.11835 32 1PX 0.00000 1.17114 33 1PY 0.00000 0.00000 1.04065 34 1PZ 0.00000 0.00000 0.00000 1.03483 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.85474 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.82663 37 13 H 1S 0.00000 0.84326 38 14 H 1S 0.00000 0.00000 0.83447 39 15 O 1S 0.00000 0.00000 0.00000 1.89567 40 1PX 0.00000 0.00000 0.00000 0.00000 1.56271 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.56485 42 1PZ 0.00000 1.67797 43 16 S 1S 0.00000 0.00000 1.83895 44 1PX 0.00000 0.00000 0.00000 0.88765 45 1PY 0.00000 0.00000 0.00000 0.00000 0.77011 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.83623 47 1D 0 0.00000 0.05981 48 1D+1 0.00000 0.00000 0.04295 49 1D-1 0.00000 0.00000 0.00000 0.07581 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.11147 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.11450 52 17 O 1S 0.00000 1.91964 53 1PX 0.00000 0.00000 1.61169 54 1PY 0.00000 0.00000 0.00000 1.41937 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.68600 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.81159 57 19 H 1S 0.00000 0.84556 Gross orbital populations: 1 1 1 C 1S 1.13173 2 1PX 1.07181 3 1PY 1.09469 4 1PZ 0.95603 5 2 C 1S 1.10892 6 1PX 0.95936 7 1PY 0.99135 8 1PZ 1.01354 9 3 C 1S 1.08362 10 1PX 0.92803 11 1PY 0.91491 12 1PZ 0.95878 13 4 C 1S 1.12416 14 1PX 1.06101 15 1PY 1.11789 16 1PZ 1.05348 17 5 H 1S 0.83293 18 6 C 1S 1.16086 19 1PX 0.86959 20 1PY 1.04534 21 1PZ 0.83605 22 7 C 1S 1.13955 23 1PX 1.04745 24 1PY 1.12851 25 1PZ 1.05159 26 8 H 1S 0.83928 27 9 C 1S 1.11854 28 1PX 0.96609 29 1PY 0.99412 30 1PZ 0.94419 31 10 C 1S 1.11835 32 1PX 1.17114 33 1PY 1.04065 34 1PZ 1.03483 35 11 H 1S 0.85474 36 12 H 1S 0.82663 37 13 H 1S 0.84326 38 14 H 1S 0.83447 39 15 O 1S 1.89567 40 1PX 1.56271 41 1PY 1.56485 42 1PZ 1.67797 43 16 S 1S 1.83895 44 1PX 0.88765 45 1PY 0.77011 46 1PZ 0.83623 47 1D 0 0.05981 48 1D+1 0.04295 49 1D-1 0.07581 50 1D+2 0.11147 51 1D-2 0.11450 52 17 O 1S 1.91964 53 1PX 1.61169 54 1PY 1.41937 55 1PZ 1.68600 56 18 H 1S 0.81159 57 19 H 1S 0.84556 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254252 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.073164 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.885346 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.356545 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.832930 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.911852 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 4.367096 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839280 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.022929 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.364955 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854739 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826631 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.843261 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834474 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.701204 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.737480 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.636704 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811591 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.845565 Mulliken charges: 1 1 C -0.254252 2 C -0.073164 3 C 0.114654 4 C -0.356545 5 H 0.167070 6 C 0.088148 7 C -0.367096 8 H 0.160720 9 C -0.022929 10 C -0.364955 11 H 0.145261 12 H 0.173369 13 H 0.156739 14 H 0.165526 15 O -0.701204 16 S 1.262520 17 O -0.636704 18 H 0.188409 19 H 0.154435 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069556 2 C -0.073164 3 C 0.114654 4 C -0.030299 6 C 0.242584 7 C -0.178687 9 C 0.122332 10 C -0.191586 15 O -0.701204 16 S 1.262520 17 O -0.636704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1413 Y= 1.0715 Z= 4.0978 Tot= 4.2380 N-N= 3.528710157060D+02 E-N=-6.341004194662D+02 KE=-3.437497990489D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.175704 -1.024633 2 O -1.089144 -0.991379 3 O -1.040763 -0.875838 4 O -1.024731 -1.023242 5 O -0.979657 -0.961301 6 O -0.894623 -0.893763 7 O -0.861413 -0.857852 8 O -0.776502 -0.774632 9 O -0.750348 -0.651522 10 O -0.718468 -0.723203 11 O -0.639399 -0.625163 12 O -0.611663 -0.585735 13 O -0.611537 -0.605630 14 O -0.584516 -0.498096 15 O -0.548198 -0.433653 16 O -0.547097 -0.510370 17 O -0.527746 -0.511569 18 O -0.520865 -0.512566 19 O -0.502445 -0.472204 20 O -0.495805 -0.416292 21 O -0.465851 -0.445598 22 O -0.448771 -0.401092 23 O -0.441779 -0.402640 24 O -0.436379 -0.408722 25 O -0.412017 -0.308194 26 O -0.403413 -0.329793 27 O -0.365694 -0.327182 28 O -0.353256 -0.321930 29 O -0.302166 -0.293697 30 V -0.064911 -0.274847 31 V -0.015439 -0.224165 32 V 0.011696 -0.239976 33 V 0.019997 -0.268147 34 V 0.041201 -0.103034 35 V 0.060801 -0.211189 36 V 0.085924 -0.130288 37 V 0.114532 -0.222864 38 V 0.126471 -0.218610 39 V 0.137408 -0.232806 40 V 0.143033 -0.209109 41 V 0.148461 -0.213150 42 V 0.173027 -0.237247 43 V 0.184301 -0.212631 44 V 0.194670 -0.213149 45 V 0.195193 -0.253467 46 V 0.203038 -0.209302 47 V 0.207064 -0.236713 48 V 0.209011 -0.224929 49 V 0.210811 -0.262945 50 V 0.212702 -0.251353 51 V 0.225934 -0.228558 52 V 0.233056 -0.257966 53 V 0.236370 -0.097031 54 V 0.246666 -0.127850 55 V 0.254036 -0.115061 56 V 0.260750 -0.117818 57 V 0.288709 -0.043628 Total kinetic energy from orbitals=-3.437497990489D+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 -0.006623830 -0.008397548 0.006815017 2 6 -0.022834454 0.005806412 -0.018656993 3 6 -0.000293648 0.001368158 -0.000176827 4 6 -0.007030457 0.002665494 0.006659359 5 1 0.001254328 0.001988039 0.004512072 6 6 0.031902595 -0.014375572 0.059217000 7 6 0.028668796 -0.038273290 0.047590938 8 1 -0.000703874 -0.004348541 -0.002313805 9 6 0.008674946 -0.006160184 -0.002728961 10 6 -0.021777588 0.044828300 -0.026937349 11 1 0.004471313 -0.003247287 0.003322824 12 1 0.004496092 0.004186266 0.001984766 13 1 0.002423553 0.001114639 -0.004630137 14 1 0.003094042 0.003965906 -0.000461808 15 8 -0.026134840 0.011158080 -0.018095087 16 16 -0.022834445 0.020251256 -0.077516586 17 8 0.037304929 -0.033180952 0.031731577 18 1 -0.005296576 0.008367687 -0.002863476 19 1 -0.008760882 0.002283137 -0.007452524 ------------------------------------------------------------------- Cartesian Forces: Max 0.077516586 RMS 0.021269507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059018717 RMS 0.013761428 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00945 0.01140 0.01284 0.01668 0.01820 Eigenvalues --- 0.02058 0.02359 0.02801 0.02801 0.02858 Eigenvalues --- 0.02859 0.04377 0.04536 0.04717 0.06682 Eigenvalues --- 0.06919 0.07893 0.08609 0.11277 0.13006 Eigenvalues --- 0.13461 0.14565 0.15464 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17082 0.18270 0.20043 Eigenvalues --- 0.21900 0.24347 0.24997 0.28973 0.30181 Eigenvalues --- 0.32066 0.32556 0.32835 0.35218 0.35346 Eigenvalues --- 0.35387 0.35394 0.35443 0.35497 0.35519 Eigenvalues --- 0.38540 0.45774 0.55842 0.56798 0.61701 Eigenvalues --- 0.82623 RFO step: Lambda=-7.44516859D-02 EMin= 9.44541275D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.656 Iteration 1 RMS(Cart)= 0.05826076 RMS(Int)= 0.00317785 Iteration 2 RMS(Cart)= 0.00234642 RMS(Int)= 0.00142655 Iteration 3 RMS(Cart)= 0.00000805 RMS(Int)= 0.00142653 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00142653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54391 -0.00722 0.00000 -0.00748 -0.00748 2.53643 R2 2.04876 -0.00143 0.00000 -0.00218 -0.00218 2.04658 R3 2.05051 -0.00154 0.00000 -0.00236 -0.00236 2.04815 R4 2.80695 0.00092 0.00000 0.00333 0.00300 2.80996 R5 2.86727 -0.01997 0.00000 -0.03407 -0.03458 2.83270 R6 2.53568 -0.00612 0.00000 -0.00625 -0.00625 2.52944 R7 2.82821 0.00150 0.00000 0.00252 0.00273 2.83094 R8 2.04961 -0.00337 0.00000 -0.00515 -0.00515 2.04446 R9 2.05040 -0.00286 0.00000 -0.00437 -0.00437 2.04603 R10 2.78859 -0.03947 0.00000 -0.06516 -0.06571 2.72288 R11 3.91173 -0.01557 0.00000 -0.03228 -0.03233 3.87940 R12 2.05322 0.00167 0.00000 0.00257 0.00257 2.05579 R13 2.69579 0.00468 0.00000 0.00977 0.00892 2.70472 R14 3.72276 0.05876 0.00000 0.14205 0.14317 3.86593 R15 2.10723 -0.00697 0.00000 -0.01156 -0.01156 2.09566 R16 2.60098 0.02407 0.00000 0.02680 0.02527 2.62625 R17 2.04840 0.00206 0.00000 0.00314 0.00314 2.05154 R18 2.05117 -0.00116 0.00000 -0.00177 -0.00177 2.04940 R19 2.80231 -0.00254 0.00000 -0.00185 -0.00185 2.80046 R20 2.89478 -0.01638 0.00000 -0.01617 -0.01430 2.88049 A1 2.13127 0.00054 0.00000 0.00151 0.00151 2.13278 A2 2.11332 0.00426 0.00000 0.01192 0.01191 2.12524 A3 2.03859 -0.00481 0.00000 -0.01344 -0.01345 2.02514 A4 2.17121 -0.00114 0.00000 -0.00138 -0.00109 2.17012 A5 2.11840 0.00004 0.00000 -0.00300 -0.00261 2.11579 A6 1.97757 0.00206 0.00000 0.00955 0.00839 1.98596 A7 2.20251 -0.00492 0.00000 -0.01158 -0.01126 2.19125 A8 1.93894 0.00539 0.00000 0.01382 0.01316 1.95210 A9 2.14166 -0.00046 0.00000 -0.00218 -0.00185 2.13981 A10 2.12927 0.00201 0.00000 0.00564 0.00563 2.13490 A11 2.11437 0.00323 0.00000 0.00906 0.00904 2.12342 A12 2.03941 -0.00521 0.00000 -0.01455 -0.01457 2.02484 A13 1.97558 0.01033 0.00000 0.02543 0.02596 2.00154 A14 1.84553 -0.01146 0.00000 -0.03745 -0.03747 1.80806 A15 2.00608 0.00108 0.00000 0.01605 0.01514 2.02122 A16 1.92620 -0.00603 0.00000 -0.02434 -0.02583 1.90037 A17 2.03534 -0.00112 0.00000 0.00986 0.00794 2.04328 A18 1.63204 0.00290 0.00000 -0.00796 -0.00640 1.62564 A19 2.02200 -0.01259 0.00000 -0.02662 -0.02592 1.99608 A20 1.76318 0.00268 0.00000 -0.00746 -0.00893 1.75426 A21 1.97814 0.00434 0.00000 0.00998 0.00988 1.98802 A22 1.63446 0.00960 0.00000 0.02533 0.02602 1.66048 A23 2.02782 0.00773 0.00000 0.02098 0.02056 2.04838 A24 1.99047 -0.01304 0.00000 -0.02711 -0.02637 1.96411 A25 2.00184 -0.00078 0.00000 0.01269 0.01201 2.01385 A26 2.12482 -0.00202 0.00000 -0.00852 -0.00814 2.11668 A27 2.12759 0.00316 0.00000 -0.00137 -0.00125 2.12634 A28 2.03016 0.00403 0.00000 0.01185 0.01105 2.04121 A29 2.09322 -0.00222 0.00000 -0.00765 -0.00775 2.08547 A30 2.10587 0.00074 0.00000 0.00874 0.00857 2.11443 A31 1.40635 0.05902 0.00000 0.15294 0.15529 1.56164 A32 2.30356 -0.05673 0.00000 -0.13233 -0.13035 2.17321 A33 2.00584 -0.01873 0.00000 -0.01305 -0.00444 2.00140 A34 1.42810 0.04851 0.00000 0.11437 0.11553 1.54364 D1 0.00500 -0.00044 0.00000 -0.00606 -0.00638 -0.00138 D2 -2.93232 -0.00672 0.00000 -0.03977 -0.03945 -2.97177 D3 -3.13615 0.00088 0.00000 0.00239 0.00207 -3.13408 D4 0.20971 -0.00540 0.00000 -0.03132 -0.03100 0.17871 D5 0.30076 0.00499 0.00000 0.00562 0.00547 0.30623 D6 -2.82769 0.00432 0.00000 0.00003 0.00029 -2.82739 D7 -3.03055 0.01065 0.00000 0.03572 0.03529 -2.99525 D8 0.12419 0.00998 0.00000 0.03014 0.03012 0.15431 D9 -2.63531 -0.00186 0.00000 -0.01483 -0.01545 -2.65076 D10 1.53715 0.00721 0.00000 0.02538 0.02660 1.56376 D11 -0.23624 0.00951 0.00000 0.04847 0.04863 -0.18761 D12 0.68955 -0.00718 0.00000 -0.04406 -0.04438 0.64517 D13 -1.42117 0.00189 0.00000 -0.00384 -0.00232 -1.42349 D14 3.08862 0.00420 0.00000 0.01925 0.01971 3.10833 D15 0.05294 -0.00130 0.00000 -0.00893 -0.00868 0.04426 D16 -3.10661 0.00021 0.00000 0.00070 0.00095 -3.10566 D17 -3.10323 -0.00052 0.00000 -0.00264 -0.00289 -3.10612 D18 0.02041 0.00100 0.00000 0.00699 0.00675 0.02715 D19 -0.89515 0.00373 0.00000 0.01701 0.01614 -0.87901 D20 0.84283 0.01261 0.00000 0.03468 0.03404 0.87687 D21 2.97952 0.00085 0.00000 0.00244 0.00172 2.98124 D22 2.25905 0.00312 0.00000 0.01174 0.01123 2.27028 D23 -2.28615 0.01201 0.00000 0.02942 0.02913 -2.25702 D24 -0.14946 0.00025 0.00000 -0.00283 -0.00320 -0.15266 D25 -0.84458 0.01055 0.00000 0.05431 0.05378 -0.79080 D26 2.64150 0.00251 0.00000 0.01259 0.01313 2.65463 D27 1.21986 -0.00139 0.00000 0.00668 0.00525 1.22511 D28 -1.57724 -0.00943 0.00000 -0.03504 -0.03541 -1.61265 D29 3.05267 -0.00213 0.00000 -0.01306 -0.01452 3.03815 D30 0.25557 -0.01017 0.00000 -0.05478 -0.05517 0.20040 D31 1.18533 -0.00066 0.00000 -0.01897 -0.02057 1.16477 D32 -0.95716 -0.00257 0.00000 -0.01249 -0.01543 -0.97259 D33 -3.05333 -0.00095 0.00000 -0.01272 -0.01422 -3.06755 D34 0.79376 -0.00253 0.00000 -0.00920 -0.00896 0.78480 D35 -2.59950 -0.00052 0.00000 0.00274 0.00247 -2.59702 D36 -1.02331 -0.00814 0.00000 -0.00886 -0.00692 -1.03022 D37 1.86662 -0.00613 0.00000 0.00308 0.00451 1.87114 D38 -3.10199 -0.00134 0.00000 0.00035 0.00053 -3.10146 D39 -0.21206 0.00067 0.00000 0.01230 0.01196 -0.20010 D40 1.11339 0.00844 0.00000 0.04330 0.04003 1.15343 D41 -0.89680 -0.00646 0.00000 -0.04731 -0.04453 -0.94134 D42 -3.12374 -0.00170 0.00000 0.02088 0.01815 -3.10559 D43 1.14925 -0.01660 0.00000 -0.06972 -0.06641 1.08283 D44 -1.01469 0.00807 0.00000 0.04984 0.04672 -0.96797 D45 -3.02489 -0.00682 0.00000 -0.04076 -0.03785 -3.06274 D46 0.09854 -0.01079 0.00000 -0.03682 -0.03647 0.06207 D47 2.89298 -0.00330 0.00000 0.00178 0.00149 2.89447 D48 -2.79095 -0.01198 0.00000 -0.04765 -0.04689 -2.83783 D49 0.00349 -0.00449 0.00000 -0.00904 -0.00893 -0.00544 D50 -0.12355 0.00814 0.00000 0.04244 0.04058 -0.08297 D51 -1.87063 -0.02505 0.00000 -0.08822 -0.09167 -1.96230 Item Value Threshold Converged? Maximum Force 0.059019 0.000450 NO RMS Force 0.013761 0.000300 NO Maximum Displacement 0.378905 0.001800 NO RMS Displacement 0.057840 0.001200 NO Predicted change in Energy=-3.775271D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.799750 2.031179 0.070340 2 6 0 1.157412 0.880558 0.325361 3 6 0 1.591836 -0.451049 -0.173804 4 6 0 2.810328 -0.746989 -0.642136 5 1 0 2.700493 2.068515 -0.529797 6 6 0 -0.195446 0.872358 0.970889 7 6 0 0.486015 -1.459452 -0.106770 8 1 0 3.614971 -0.023978 -0.658720 9 6 0 -0.170020 -1.532885 1.163180 10 6 0 -0.487189 -0.309649 1.741541 11 1 0 -0.592772 -2.464618 1.526141 12 1 0 -1.175963 -0.245839 2.576792 13 1 0 1.449385 2.979163 0.461833 14 1 0 3.049570 -1.732532 -1.021252 15 8 0 -0.251653 -0.469551 -2.298053 16 16 0 -1.018303 -0.425658 -1.030590 17 8 0 -1.489715 0.964520 -0.619939 18 1 0 0.719112 -2.416533 -0.616174 19 1 0 -0.532220 1.823760 1.376961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342223 0.000000 3 C 2.502856 1.486965 0.000000 4 C 3.040905 2.513382 1.338521 0.000000 5 H 1.083003 2.126884 2.775617 2.819884 0.000000 6 C 2.476824 1.498998 2.501220 3.776084 3.474091 7 C 3.733868 2.472480 1.498069 2.489307 4.186814 8 H 2.837291 2.797534 2.123819 1.081883 2.287229 9 C 4.216260 2.879014 2.462120 3.572013 4.906740 10 C 3.674571 2.475251 2.830350 4.092285 4.579951 11 H 5.296763 3.961719 3.422979 4.385517 5.968397 12 H 4.507991 3.432542 3.907505 5.148122 5.480332 13 H 1.083834 2.123209 3.491515 4.117660 1.837902 14 H 4.113288 3.495979 2.117866 1.082710 3.848550 15 O 4.008889 3.269642 2.812690 3.492100 4.275941 16 S 3.897373 2.877245 2.747281 3.861679 4.505678 17 O 3.526305 2.812102 3.420354 4.628188 4.334140 18 H 4.628306 3.456791 2.195556 2.676049 4.903976 19 H 2.681113 2.202351 3.477246 4.675268 3.761125 6 7 8 9 10 6 C 0.000000 7 C 2.657645 0.000000 8 H 4.240085 3.486488 0.000000 9 C 2.413052 1.431275 4.463438 0.000000 10 C 1.440888 2.384413 4.761363 1.389750 0.000000 11 H 3.406110 2.200122 5.332489 1.085626 2.168279 12 H 2.188768 3.381794 5.785396 2.160256 1.084493 13 H 2.720887 4.577411 3.868366 4.844888 4.025450 14 H 4.613481 2.735446 1.835828 3.895814 4.708108 15 O 3.534100 2.515111 4.223355 3.621806 4.049613 16 S 2.523461 2.045763 4.665497 2.599646 2.824933 17 O 2.052890 3.168989 5.199658 3.340380 2.864463 18 H 3.764570 1.108977 3.756612 2.176577 3.384219 19 H 1.087877 3.744028 4.975674 3.382893 2.164805 11 12 13 14 15 11 H 0.000000 12 H 2.523283 0.000000 13 H 5.910829 4.665419 0.000000 14 H 4.504644 5.745546 5.192322 0.000000 15 O 4.326790 4.966740 4.733300 3.758114 0.000000 16 S 3.297773 3.615300 4.462019 4.272658 1.481939 17 O 4.143567 3.432564 3.723885 5.295305 2.530894 18 H 2.512541 4.300959 5.550579 2.462312 2.749880 19 H 4.291399 2.477346 2.469650 5.588189 4.340936 16 17 18 19 16 S 0.000000 17 O 1.524289 0.000000 18 H 2.674684 4.038619 0.000000 19 H 3.330534 2.375437 4.849588 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 1.990359 1.246220 -1.205699 2 6 0 1.153880 0.798440 -0.256299 3 6 0 1.238042 -0.548251 0.368524 4 6 0 2.304915 -1.355942 0.336025 5 1 0 2.803756 0.642897 -1.589473 6 6 0 -0.087098 1.556872 0.106676 7 6 0 -0.040058 -0.926361 1.052412 8 1 0 3.236352 -1.065402 -0.131396 9 6 0 -0.546552 0.067705 1.948986 10 6 0 -0.530590 1.370308 1.464862 11 1 0 -1.111382 -0.207165 2.834422 12 1 0 -1.089909 2.158496 1.956844 13 1 0 1.894697 2.239771 -1.628076 14 1 0 2.286211 -2.340604 0.785859 15 8 0 -0.799550 -1.632407 -1.238975 16 16 0 -1.389024 -0.535794 -0.435168 17 8 0 -1.506933 0.796532 -1.166238 18 1 0 -0.073703 -1.982098 1.390227 19 1 0 -0.167170 2.559863 -0.306936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3300807 1.0804029 1.0188299 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 350.5687526458 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988194 0.138983 -0.037121 0.052718 Ang= 17.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.651037882654E-01 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 1.0019 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 -0.002149526 -0.004127459 0.004997078 2 6 -0.016772223 0.000998091 -0.018837524 3 6 -0.008073582 0.001172873 -0.002972332 4 6 -0.004076391 0.001309948 0.003572266 5 1 0.001640545 0.001973912 0.003122366 6 6 0.020003334 -0.002155601 0.041804915 7 6 0.016292708 -0.016326278 0.036572286 8 1 0.000459863 -0.002891374 -0.001720754 9 6 0.004042175 0.003292517 -0.010748926 10 6 -0.017831753 0.018967618 -0.023032200 11 1 0.003945070 -0.001494094 0.002712353 12 1 0.003222569 0.001191331 0.002607033 13 1 0.001473905 0.001282240 -0.003843151 14 1 0.002742952 0.002371599 -0.000444337 15 8 -0.018073771 0.001062360 0.008807812 16 16 -0.008848797 0.010608621 -0.068108592 17 8 0.035186008 -0.028099131 0.034708399 18 1 -0.005807859 0.007517166 -0.002440927 19 1 -0.007375226 0.003345662 -0.006755766 ------------------------------------------------------------------- Cartesian Forces: Max 0.068108592 RMS 0.016190444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040756188 RMS 0.008708459 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.83D-02 DEPred=-3.78D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 5.0454D-01 1.1117D+00 Trust test= 1.01D+00 RLast= 3.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09067340 RMS(Int)= 0.01683890 Iteration 2 RMS(Cart)= 0.02643840 RMS(Int)= 0.00695017 Iteration 3 RMS(Cart)= 0.00083357 RMS(Int)= 0.00691711 Iteration 4 RMS(Cart)= 0.00000887 RMS(Int)= 0.00691711 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00691711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53643 -0.00110 -0.01495 0.00000 -0.01495 2.52148 R2 2.04658 -0.00030 -0.00436 0.00000 -0.00436 2.04222 R3 2.04815 -0.00074 -0.00472 0.00000 -0.00472 2.04343 R4 2.80996 -0.00103 0.00601 0.00000 0.00498 2.81494 R5 2.83270 -0.01038 -0.06915 0.00000 -0.07092 2.76177 R6 2.52944 -0.00146 -0.01249 0.00000 -0.01249 2.51695 R7 2.83094 -0.00263 0.00546 0.00000 0.00599 2.83693 R8 2.04446 -0.00156 -0.01030 0.00000 -0.01030 2.03416 R9 2.04603 -0.00140 -0.00874 0.00000 -0.00874 2.03728 R10 2.72288 -0.02254 -0.13141 0.00000 -0.13435 2.58854 R11 3.87940 -0.02278 -0.06466 0.00000 -0.06201 3.81739 R12 2.05579 0.00269 0.00514 0.00000 0.00514 2.06093 R13 2.70472 -0.00550 0.01785 0.00000 0.01327 2.71798 R14 3.86593 0.02581 0.28634 0.00000 0.28900 4.15493 R15 2.09566 -0.00659 -0.02313 0.00000 -0.02313 2.07253 R16 2.62625 0.00841 0.05053 0.00000 0.04233 2.66858 R17 2.05154 0.00065 0.00628 0.00000 0.00628 2.05782 R18 2.04940 0.00003 -0.00355 0.00000 -0.00355 2.04585 R19 2.80046 -0.01691 -0.00370 0.00000 -0.00370 2.79676 R20 2.88049 -0.00843 -0.02859 0.00000 -0.01913 2.86136 A1 2.13278 0.00094 0.00301 0.00000 0.00296 2.13573 A2 2.12524 0.00305 0.02383 0.00000 0.02377 2.14901 A3 2.02514 -0.00400 -0.02690 0.00000 -0.02696 1.99818 A4 2.17012 -0.00012 -0.00217 0.00000 -0.00102 2.16911 A5 2.11579 0.00204 -0.00522 0.00000 -0.00391 2.11188 A6 1.98596 -0.00131 0.01678 0.00000 0.01164 1.99760 A7 2.19125 -0.00341 -0.02252 0.00000 -0.02014 2.17111 A8 1.95210 0.00425 0.02632 0.00000 0.02150 1.97359 A9 2.13981 -0.00083 -0.00370 0.00000 -0.00132 2.13848 A10 2.13490 0.00173 0.01125 0.00000 0.01118 2.14608 A11 2.12342 0.00257 0.01808 0.00000 0.01801 2.14143 A12 2.02484 -0.00430 -0.02913 0.00000 -0.02921 1.99564 A13 2.00154 0.00883 0.05192 0.00000 0.05335 2.05489 A14 1.80806 -0.01162 -0.07494 0.00000 -0.07644 1.73161 A15 2.02122 0.00021 0.03028 0.00000 0.02534 2.04656 A16 1.90037 -0.00717 -0.05167 0.00000 -0.05701 1.84335 A17 2.04328 0.00058 0.01589 0.00000 0.00483 2.04811 A18 1.62564 0.00409 -0.01280 0.00000 -0.00461 1.62104 A19 1.99608 -0.00488 -0.05183 0.00000 -0.04731 1.94877 A20 1.75426 0.00104 -0.01786 0.00000 -0.02633 1.72792 A21 1.98802 0.00248 0.01977 0.00000 0.01941 2.00744 A22 1.66048 0.00687 0.05203 0.00000 0.05245 1.71293 A23 2.04838 0.00405 0.04112 0.00000 0.03856 2.08694 A24 1.96411 -0.01047 -0.05273 0.00000 -0.04648 1.91763 A25 2.01385 0.00263 0.02402 0.00000 0.01994 2.03379 A26 2.11668 -0.00257 -0.01628 0.00000 -0.01387 2.10281 A27 2.12634 0.00040 -0.00250 0.00000 -0.00191 2.12443 A28 2.04121 0.00047 0.02210 0.00000 0.01847 2.05968 A29 2.08547 0.00118 -0.01549 0.00000 -0.01650 2.06897 A30 2.11443 -0.00004 0.01713 0.00000 0.01613 2.13056 A31 1.56164 0.02461 0.31058 0.00000 0.31889 1.88053 A32 2.17321 -0.04076 -0.26071 0.00000 -0.24524 1.92796 A33 2.00140 0.00352 -0.00888 0.00000 0.02916 2.03056 A34 1.54364 0.03724 0.23107 0.00000 0.23395 1.77758 D1 -0.00138 -0.00054 -0.01276 0.00000 -0.01461 -0.01599 D2 -2.97177 -0.00502 -0.07890 0.00000 -0.07706 -3.04883 D3 -3.13408 0.00006 0.00414 0.00000 0.00230 -3.13178 D4 0.17871 -0.00442 -0.06200 0.00000 -0.06015 0.11856 D5 0.30623 0.00329 0.01094 0.00000 0.00942 0.31565 D6 -2.82739 0.00215 0.00059 0.00000 0.00122 -2.82618 D7 -2.99525 0.00776 0.07059 0.00000 0.06693 -2.92832 D8 0.15431 0.00663 0.06023 0.00000 0.05873 0.21304 D9 -2.65076 -0.00473 -0.03091 0.00000 -0.03458 -2.68534 D10 1.56376 0.00698 0.05321 0.00000 0.05895 1.62270 D11 -0.18761 0.00839 0.09726 0.00000 0.09823 -0.08938 D12 0.64517 -0.00884 -0.08875 0.00000 -0.09025 0.55493 D13 -1.42349 0.00286 -0.00464 0.00000 0.00328 -1.42021 D14 3.10833 0.00428 0.03941 0.00000 0.04256 -3.13229 D15 0.04426 -0.00117 -0.01737 0.00000 -0.01609 0.02817 D16 -3.10566 -0.00036 0.00190 0.00000 0.00318 -3.10248 D17 -3.10612 0.00010 -0.00578 0.00000 -0.00706 -3.11317 D18 0.02715 0.00091 0.01349 0.00000 0.01222 0.03937 D19 -0.87901 0.00399 0.03228 0.00000 0.02827 -0.85074 D20 0.87687 0.01093 0.06808 0.00000 0.06215 0.93902 D21 2.98124 0.00028 0.00343 0.00000 -0.00047 2.98077 D22 2.27028 0.00290 0.02246 0.00000 0.02035 2.29063 D23 -2.25702 0.00985 0.05826 0.00000 0.05423 -2.20279 D24 -0.15266 -0.00081 -0.00639 0.00000 -0.00839 -0.16105 D25 -0.79080 0.01055 0.10756 0.00000 0.10531 -0.68549 D26 2.65463 0.00494 0.02625 0.00000 0.02999 2.68462 D27 1.22511 -0.00354 0.01050 0.00000 0.00161 1.22672 D28 -1.61265 -0.00915 -0.07081 0.00000 -0.07371 -1.68636 D29 3.03815 -0.00266 -0.02904 0.00000 -0.03594 3.00221 D30 0.20040 -0.00827 -0.11034 0.00000 -0.11126 0.08914 D31 1.16477 0.00011 -0.04113 0.00000 -0.04831 1.11645 D32 -0.97259 -0.00012 -0.03085 0.00000 -0.04615 -1.01873 D33 -3.06755 -0.00062 -0.02843 0.00000 -0.03598 -3.10352 D34 0.78480 -0.00325 -0.01791 0.00000 -0.01629 0.76851 D35 -2.59702 -0.00106 0.00495 0.00000 0.00316 -2.59386 D36 -1.03022 -0.00677 -0.01383 0.00000 -0.00095 -1.03118 D37 1.87114 -0.00458 0.00903 0.00000 0.01850 1.88964 D38 -3.10146 -0.00026 0.00107 0.00000 0.00336 -3.09810 D39 -0.20010 0.00193 0.02393 0.00000 0.02281 -0.17728 D40 1.15343 0.00311 0.08007 0.00000 0.06684 1.22026 D41 -0.94134 -0.00502 -0.08907 0.00000 -0.07376 -1.01510 D42 -3.10559 -0.00002 0.03631 0.00000 0.02511 -3.08047 D43 1.08283 -0.00816 -0.13282 0.00000 -0.11549 0.96735 D44 -0.96797 0.00450 0.09344 0.00000 0.07929 -0.88868 D45 -3.06274 -0.00364 -0.07570 0.00000 -0.06131 -3.12404 D46 0.06207 -0.00753 -0.07294 0.00000 -0.07053 -0.00846 D47 2.89447 -0.00160 0.00297 0.00000 0.00161 2.89607 D48 -2.83783 -0.00929 -0.09377 0.00000 -0.08849 -2.92633 D49 -0.00544 -0.00336 -0.01786 0.00000 -0.01636 -0.02179 D50 -0.08297 0.00351 0.08117 0.00000 0.07337 -0.00960 D51 -1.96230 -0.00546 -0.18334 0.00000 -0.19784 -2.16014 Item Value Threshold Converged? Maximum Force 0.040756 0.000450 NO RMS Force 0.008708 0.000300 NO Maximum Displacement 0.662576 0.001800 NO RMS Displacement 0.111009 0.001200 NO Predicted change in Energy=-1.903891D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.784028 2.010505 0.088805 2 6 0 1.148736 0.865529 0.345346 3 6 0 1.594336 -0.469055 -0.143770 4 6 0 2.821905 -0.737035 -0.585635 5 1 0 2.694131 2.049489 -0.492658 6 6 0 -0.139370 0.857692 1.035715 7 6 0 0.510685 -1.506710 -0.091894 8 1 0 3.611157 -0.005247 -0.602117 9 6 0 -0.148476 -1.522355 1.186368 10 6 0 -0.477419 -0.266376 1.741783 11 1 0 -0.555262 -2.449712 1.586798 12 1 0 -1.161723 -0.167666 2.574875 13 1 0 1.448582 2.968736 0.461037 14 1 0 3.105322 -1.704921 -0.966599 15 8 0 -0.602273 -0.380110 -2.641472 16 16 0 -1.040453 -0.441436 -1.229177 17 8 0 -1.366453 0.881550 -0.568781 18 1 0 0.751996 -2.454543 -0.588096 19 1 0 -0.513859 1.812985 1.405274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334309 0.000000 3 C 2.497658 1.489600 0.000000 4 C 3.013476 2.496884 1.331910 0.000000 5 H 1.080697 2.119495 2.770260 2.791001 0.000000 6 C 2.434149 1.461468 2.481366 3.733776 3.432933 7 C 3.744978 2.495156 1.501239 2.485542 4.192207 8 H 2.806961 2.778390 2.119615 1.076431 2.252745 9 C 4.173766 2.844655 2.432303 3.546813 4.863909 10 C 3.609801 2.423968 2.808657 4.064964 4.518261 11 H 5.254503 3.928821 3.396857 4.365546 5.926677 12 H 4.427463 3.372909 3.883005 5.116864 5.403068 13 H 1.081336 2.127622 3.493629 4.088310 1.818225 14 H 4.082167 3.486638 2.118370 1.078083 3.806481 15 O 4.343258 3.679501 3.327389 4.009845 4.624568 16 S 3.965702 2.996636 2.849734 3.926746 4.549097 17 O 3.410644 2.676203 3.281926 4.490261 4.225898 18 H 4.632488 3.471540 2.202072 2.689677 4.905843 19 H 2.655634 2.187543 3.471560 4.646896 3.734874 6 7 8 9 10 6 C 0.000000 7 C 2.698976 0.000000 8 H 4.182536 3.482476 0.000000 9 C 2.384827 1.438295 4.431154 0.000000 10 C 1.369794 2.424283 4.720011 1.412151 0.000000 11 H 3.378695 2.200796 5.303377 1.088949 2.190214 12 H 2.113191 3.420767 5.735855 2.188562 1.082617 13 H 2.703397 4.605975 3.827741 4.821472 3.976900 14 H 4.593939 2.745276 1.810416 3.905867 4.716013 15 O 3.907447 3.001375 4.696007 4.020326 4.386508 16 S 2.762141 2.198693 4.713909 2.792645 3.028903 17 O 2.020076 3.074875 5.056097 3.216018 2.728886 18 H 3.795022 1.096737 3.764843 2.197395 3.424598 19 H 1.090597 3.783065 4.934708 3.362427 2.106729 11 12 13 14 15 11 H 0.000000 12 H 2.559653 0.000000 13 H 5.885772 4.595543 0.000000 14 H 4.524868 5.754378 5.160039 0.000000 15 O 4.707838 5.250561 5.004632 4.278620 0.000000 16 S 3.492606 3.815818 4.547681 4.341981 1.479980 17 O 4.049920 3.320442 3.652574 5.181203 2.543975 18 H 2.537541 4.347012 5.567573 2.498668 3.217712 19 H 4.266761 2.389701 2.465466 5.576730 4.603655 16 17 18 19 16 S 0.000000 17 O 1.514164 0.000000 18 H 2.770642 3.951925 0.000000 19 H 3.507143 2.343369 4.877264 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 1.997329 0.081728 -1.715907 2 6 0 1.279726 0.296060 -0.611602 3 6 0 1.148457 -0.679697 0.506241 4 6 0 1.973008 -1.705618 0.710167 5 1 0 2.557437 -0.828823 -1.874279 6 6 0 0.442133 1.486143 -0.477335 7 6 0 -0.022700 -0.395118 1.401297 8 1 0 2.829339 -1.901369 0.088009 9 6 0 -0.063349 0.986469 1.799113 10 6 0 0.179491 1.941467 0.787590 11 1 0 -0.468875 1.270314 2.769057 12 1 0 -0.044244 2.992001 0.923168 13 1 0 2.086900 0.807353 -2.512608 14 1 0 1.831935 -2.416353 1.508426 15 8 0 -1.808095 -1.704918 -0.624793 16 16 0 -1.609496 -0.328235 -0.119181 17 8 0 -1.303937 0.731145 -1.156987 18 1 0 -0.244572 -1.177132 2.137544 19 1 0 0.495711 2.227336 -1.275561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3010376 1.0209984 0.9504257 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 347.2192970513 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.967574 0.194455 -0.065197 0.147435 Ang= 29.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.358559462571E-01 A.U. after 17 cycles NFock= 16 Conv=0.89D-08 -V/T= 1.0010 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 0.007360325 0.004904019 0.001058046 2 6 0.001464316 -0.006215347 -0.021920425 3 6 -0.019179247 0.000905120 -0.007088794 4 6 0.002798449 -0.001649532 -0.002034398 5 1 0.002227406 0.001944783 0.000589328 6 6 0.004681771 0.033543383 0.014369820 7 6 0.006580258 0.002923221 0.039707834 8 1 0.002598857 0.000069069 -0.000393649 9 6 0.001371416 0.005836777 -0.029566855 10 6 -0.017875496 -0.033679584 0.002050803 11 1 0.002190504 0.001937212 0.000900611 12 1 -0.000584005 -0.004836639 0.004494144 13 1 -0.000285146 0.001398569 -0.002304678 14 1 0.002161323 -0.000716980 -0.000337468 15 8 -0.004646712 -0.007692482 0.034245348 16 16 -0.003389553 0.018193624 -0.044993486 17 8 0.023333806 -0.028095462 0.018564961 18 1 -0.006075013 0.004822705 -0.001428772 19 1 -0.004733257 0.006407546 -0.005912370 ------------------------------------------------------------------- Cartesian Forces: Max 0.044993486 RMS 0.014464733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034373704 RMS 0.007563702 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00936 0.01205 0.01270 0.01620 0.01821 Eigenvalues --- 0.02062 0.02315 0.02796 0.02806 0.02858 Eigenvalues --- 0.02861 0.03671 0.04277 0.04715 0.05786 Eigenvalues --- 0.06922 0.07982 0.09851 0.09914 0.12144 Eigenvalues --- 0.13304 0.14062 0.15286 0.15717 0.16000 Eigenvalues --- 0.16000 0.16004 0.16039 0.17452 0.18634 Eigenvalues --- 0.21426 0.24819 0.25002 0.29347 0.30354 Eigenvalues --- 0.32033 0.32634 0.35144 0.35316 0.35383 Eigenvalues --- 0.35389 0.35432 0.35491 0.35512 0.36738 Eigenvalues --- 0.40014 0.45737 0.56084 0.57005 0.62446 Eigenvalues --- 0.83483 RFO step: Lambda=-2.75728695D-02 EMin= 9.36374258D-03 Quartic linear search produced a step of 0.15263. Iteration 1 RMS(Cart)= 0.05102222 RMS(Int)= 0.00317656 Iteration 2 RMS(Cart)= 0.00295614 RMS(Int)= 0.00207087 Iteration 3 RMS(Cart)= 0.00000494 RMS(Int)= 0.00207086 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00207086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52148 0.01163 -0.00228 0.01911 0.01683 2.53831 R2 2.04222 0.00163 -0.00067 0.00395 0.00328 2.04550 R3 2.04343 0.00053 -0.00072 0.00092 0.00020 2.04363 R4 2.81494 -0.00114 0.00076 -0.00146 -0.00119 2.81374 R5 2.76177 0.01557 -0.01083 0.05081 0.04076 2.80254 R6 2.51695 0.00835 -0.00191 0.01328 0.01137 2.52832 R7 2.83693 -0.00485 0.00091 -0.02154 -0.02195 2.81498 R8 2.03416 0.00196 -0.00157 0.00422 0.00265 2.03680 R9 2.03728 0.00133 -0.00133 0.00267 0.00133 2.03862 R10 2.58854 0.02949 -0.02051 0.08001 0.05881 2.64735 R11 3.81739 -0.01812 -0.00946 -0.13018 -0.13776 3.67964 R12 2.06093 0.00523 0.00078 0.01503 0.01581 2.07674 R13 2.71798 -0.02368 0.00202 -0.06513 -0.06487 2.65311 R14 4.15493 -0.00115 0.04411 0.00451 0.04864 4.20356 R15 2.07253 -0.00486 -0.00353 -0.01707 -0.02060 2.05193 R16 2.66858 -0.00724 0.00646 -0.00884 -0.00499 2.66359 R17 2.05782 -0.00214 0.00096 -0.00514 -0.00419 2.05363 R18 2.04585 0.00339 -0.00054 0.00898 0.00844 2.05428 R19 2.79676 -0.03437 -0.00057 -0.04219 -0.04276 2.75400 R20 2.86136 -0.01253 -0.00292 -0.02232 -0.02194 2.83942 A1 2.13573 0.00183 0.00045 0.01058 0.01101 2.14675 A2 2.14901 0.00058 0.00363 0.00577 0.00938 2.15839 A3 1.99818 -0.00239 -0.00411 -0.01611 -0.02024 1.97794 A4 2.16911 0.00071 -0.00016 -0.00721 -0.00767 2.16144 A5 2.11188 0.00662 -0.00060 0.01515 0.01426 2.12614 A6 1.99760 -0.00718 0.00178 -0.00399 -0.00310 1.99450 A7 2.17111 -0.00183 -0.00307 -0.00808 -0.00958 2.16152 A8 1.97359 0.00505 0.00328 0.01937 0.01939 1.99299 A9 2.13848 -0.00323 -0.00020 -0.01130 -0.00998 2.12851 A10 2.14608 0.00111 0.00171 0.00735 0.00904 2.15512 A11 2.14143 0.00130 0.00275 0.00918 0.01191 2.15334 A12 1.99564 -0.00240 -0.00446 -0.01643 -0.02091 1.97473 A13 2.05489 0.00187 0.00814 0.02962 0.03070 2.08559 A14 1.73161 -0.00807 -0.01167 -0.08265 -0.09521 1.63640 A15 2.04656 -0.00050 0.00387 0.01389 0.01007 2.05663 A16 1.84335 -0.00873 -0.00870 -0.07944 -0.08731 1.75605 A17 2.04811 0.00556 0.00074 0.04973 0.04253 2.09064 A18 1.62104 0.00415 -0.00070 -0.00968 -0.00674 1.61430 A19 1.94877 0.00970 -0.00722 0.06177 0.05428 2.00306 A20 1.72792 -0.00315 -0.00402 -0.04013 -0.04660 1.68132 A21 2.00744 -0.00134 0.00296 0.00470 0.00546 2.01290 A22 1.71293 0.00216 0.00801 -0.00708 0.00102 1.71395 A23 2.08694 -0.00399 0.00589 0.00024 0.00365 2.09059 A24 1.91763 -0.00396 -0.00709 -0.04123 -0.04610 1.87153 A25 2.03379 0.00888 0.00304 0.02778 0.02865 2.06244 A26 2.10281 -0.00363 -0.00212 -0.00688 -0.00822 2.09458 A27 2.12443 -0.00468 -0.00029 -0.01348 -0.01342 2.11101 A28 2.05968 -0.00774 0.00282 -0.00396 -0.00237 2.05731 A29 2.06897 0.00951 -0.00252 0.03520 0.03250 2.10147 A30 2.13056 -0.00151 0.00246 -0.02241 -0.02052 2.11004 A31 1.88053 -0.00589 0.04867 0.00195 0.05257 1.93310 A32 1.92796 -0.01242 -0.03743 -0.09735 -0.13226 1.79570 A33 2.03056 0.01207 0.00445 0.05084 0.05758 2.08814 A34 1.77758 0.01649 0.03571 0.12553 0.16408 1.94167 D1 -0.01599 -0.00063 -0.00223 -0.00398 -0.00653 -0.02252 D2 -3.04883 -0.00187 -0.01176 -0.05037 -0.06180 -3.11063 D3 -3.13178 -0.00131 0.00035 -0.01538 -0.01535 3.13605 D4 0.11856 -0.00255 -0.00918 -0.06177 -0.07062 0.04794 D5 0.31565 -0.00071 0.00144 -0.01297 -0.01176 0.30389 D6 -2.82618 -0.00210 0.00019 -0.03116 -0.03094 -2.85712 D7 -2.92832 0.00120 0.01022 0.03180 0.04078 -2.88755 D8 0.21304 -0.00019 0.00896 0.01362 0.02159 0.23463 D9 -2.68534 -0.00909 -0.00528 -0.07718 -0.08296 -2.76831 D10 1.62270 0.00581 0.00900 0.05919 0.06948 1.69218 D11 -0.08938 0.00555 0.01499 0.11194 0.12669 0.03731 D12 0.55493 -0.01058 -0.01377 -0.11894 -0.13292 0.42201 D13 -1.42021 0.00432 0.00050 0.01743 0.01953 -1.40069 D14 -3.13229 0.00406 0.00650 0.07018 0.07673 -3.05556 D15 0.02817 -0.00047 -0.00246 -0.00544 -0.00759 0.02057 D16 -3.10248 -0.00117 0.00049 -0.01710 -0.01632 -3.11879 D17 -3.11317 0.00105 -0.00108 0.01440 0.01303 -3.10014 D18 0.03937 0.00034 0.00186 0.00274 0.00431 0.04367 D19 -0.85074 0.00184 0.00432 0.05495 0.05987 -0.79087 D20 0.93902 0.00526 0.00949 0.04487 0.05174 0.99076 D21 2.98077 -0.00187 -0.00007 -0.02604 -0.02695 2.95382 D22 2.29063 0.00048 0.00311 0.03715 0.04109 2.33171 D23 -2.20279 0.00390 0.00828 0.02708 0.03296 -2.16984 D24 -0.16105 -0.00322 -0.00128 -0.04384 -0.04573 -0.20678 D25 -0.68549 0.00941 0.01607 0.11980 0.13642 -0.54907 D26 2.68462 0.00840 0.00458 0.08149 0.08756 2.77218 D27 1.22672 -0.00534 0.00025 -0.01967 -0.02132 1.20540 D28 -1.68636 -0.00636 -0.01125 -0.05798 -0.07018 -1.75654 D29 3.00221 -0.00334 -0.00549 -0.05825 -0.06711 2.93510 D30 0.08914 -0.00435 -0.01698 -0.09656 -0.11597 -0.02684 D31 1.11645 -0.00001 -0.00737 -0.02022 -0.02542 1.09103 D32 -1.01873 0.00465 -0.00704 0.01228 -0.00124 -1.01998 D33 -3.10352 -0.00082 -0.00549 -0.01995 -0.02712 -3.13064 D34 0.76851 -0.00405 -0.00249 -0.06249 -0.06463 0.70389 D35 -2.59386 -0.00178 0.00048 -0.02770 -0.02822 -2.62208 D36 -1.03118 -0.00385 -0.00015 -0.02993 -0.02611 -1.05729 D37 1.88964 -0.00159 0.00282 0.00487 0.01029 1.89993 D38 -3.09810 0.00138 0.00051 0.02629 0.02849 -3.06961 D39 -0.17728 0.00365 0.00348 0.06109 0.06489 -0.11239 D40 1.22026 -0.00354 0.01020 -0.04734 -0.03659 1.18368 D41 -1.01510 -0.00600 -0.01126 -0.04558 -0.05265 -1.06775 D42 -3.08047 0.00631 0.00383 0.00602 0.00942 -3.07105 D43 0.96735 0.00386 -0.01763 0.00779 -0.00664 0.96071 D44 -0.88868 0.00119 0.01210 -0.01549 -0.00493 -0.89361 D45 -3.12404 -0.00127 -0.00936 -0.01373 -0.02099 3.13815 D46 -0.00846 -0.00088 -0.01077 -0.01630 -0.02634 -0.03481 D47 2.89607 0.00164 0.00025 0.03152 0.03013 2.92620 D48 -2.92633 -0.00335 -0.01351 -0.05255 -0.06388 -2.99021 D49 -0.02179 -0.00082 -0.00250 -0.00473 -0.00741 -0.02920 D50 -0.00960 0.00161 0.01120 0.01714 0.02821 0.01862 D51 -2.16014 0.01069 -0.03020 0.05675 0.02738 -2.13276 Item Value Threshold Converged? Maximum Force 0.034374 0.000450 NO RMS Force 0.007564 0.000300 NO Maximum Displacement 0.235886 0.001800 NO RMS Displacement 0.050733 0.001200 NO Predicted change in Energy=-1.642936D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.798153 2.023447 0.055981 2 6 0 1.144331 0.884333 0.337337 3 6 0 1.574331 -0.458454 -0.141255 4 6 0 2.800953 -0.727424 -0.602889 5 1 0 2.708233 2.051664 -0.529360 6 6 0 -0.121909 0.879798 1.109359 7 6 0 0.521855 -1.507891 -0.041469 8 1 0 3.591626 0.003490 -0.651042 9 6 0 -0.177027 -1.526075 1.176052 10 6 0 -0.529036 -0.292318 1.759709 11 1 0 -0.581726 -2.460104 1.556578 12 1 0 -1.234017 -0.246600 2.585939 13 1 0 1.480515 2.997909 0.401009 14 1 0 3.098412 -1.698427 -0.966835 15 8 0 -0.576535 -0.358383 -2.657206 16 16 0 -1.001187 -0.445130 -1.265794 17 8 0 -1.241627 0.814247 -0.482320 18 1 0 0.747275 -2.441545 -0.547940 19 1 0 -0.537032 1.848782 1.419950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343215 0.000000 3 C 2.499766 1.488968 0.000000 4 C 3.001167 2.495231 1.337929 0.000000 5 H 1.082434 2.135325 2.781556 2.781606 0.000000 6 C 2.470663 1.483038 2.496434 3.749410 3.473956 7 C 3.756166 2.500741 1.489624 2.473583 4.205796 8 H 2.792248 2.782450 2.131374 1.077830 2.233877 9 C 4.213669 2.873934 2.437697 3.559612 4.902384 10 C 3.698820 2.491547 2.839968 4.106095 4.605866 11 H 5.293189 3.956144 3.396737 4.371270 5.960790 12 H 4.554982 3.462912 3.920368 5.165346 5.525255 13 H 1.081441 2.141093 3.499900 4.077925 1.807832 14 H 4.072981 3.491410 2.131183 1.078789 3.795631 15 O 4.321300 3.670560 3.311532 3.970369 4.596276 16 S 3.959453 2.990109 2.810349 3.869807 4.531679 17 O 3.315448 2.523797 3.108974 4.328250 4.139422 18 H 4.626577 3.464510 2.186793 2.675598 4.902513 19 H 2.709984 2.220179 3.495504 4.676629 3.791136 6 7 8 9 10 6 C 0.000000 7 C 2.727617 0.000000 8 H 4.202055 3.475536 0.000000 9 C 2.407429 1.403967 4.458765 0.000000 10 C 1.400915 2.413758 4.783208 1.409512 0.000000 11 H 3.400938 2.162950 5.325388 1.086734 2.177920 12 H 2.164682 3.402530 5.816135 2.177628 1.087081 13 H 2.748803 4.627856 3.811843 4.880018 4.087781 14 H 4.618256 2.744313 1.799864 3.917929 4.750743 15 O 3.990837 3.061030 4.639958 4.027031 4.417664 16 S 2.858307 2.224430 4.655439 2.794691 3.065933 17 O 1.947179 2.948990 4.903686 3.059523 2.599801 18 H 3.812275 1.085835 3.752221 2.159761 3.401968 19 H 1.098965 3.811067 4.973925 3.402756 2.167904 11 12 13 14 15 11 H 0.000000 12 H 2.526789 0.000000 13 H 5.947948 4.761244 0.000000 14 H 4.526719 5.787913 5.152103 0.000000 15 O 4.708845 5.285389 4.984860 4.261256 0.000000 16 S 3.493114 3.863867 4.559781 4.297306 1.457354 17 O 3.913304 3.246485 3.599821 5.038276 2.558816 18 H 2.489093 4.308653 5.570081 2.501108 3.246696 19 H 4.311283 2.497187 2.535593 5.612120 4.636414 16 17 18 19 16 S 0.000000 17 O 1.502556 0.000000 18 H 2.749201 3.815786 0.000000 19 H 3.562400 2.277136 4.891721 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.074733 -0.213483 -1.621912 2 6 0 1.303390 0.187966 -0.598147 3 6 0 1.074052 -0.617623 0.632892 4 6 0 1.846846 -1.643872 1.006598 5 1 0 2.610641 -1.153944 -1.622836 6 6 0 0.549744 1.464529 -0.640657 7 6 0 -0.089777 -0.169544 1.447574 8 1 0 2.715869 -1.965162 0.455880 9 6 0 -0.171447 1.218357 1.642979 10 6 0 0.137734 2.062493 0.557362 11 1 0 -0.627385 1.614148 2.546562 12 1 0 -0.098035 3.123189 0.590227 13 1 0 2.235407 0.371838 -2.516953 14 1 0 1.661825 -2.235406 1.889570 15 8 0 -1.813441 -1.749417 -0.528000 16 16 0 -1.606155 -0.352103 -0.169633 17 8 0 -1.108519 0.615006 -1.206327 18 1 0 -0.386526 -0.844777 2.244467 19 1 0 0.610703 2.066119 -1.558316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2867206 1.0429700 0.9554268 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 347.9729766757 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997554 0.063075 0.028052 0.010954 Ang= 8.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.174240341702E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 1.0005 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 -0.000566674 -0.004227462 0.003406475 2 6 0.001041183 0.001871006 -0.004531507 3 6 -0.006145439 0.002653948 -0.005824031 4 6 -0.000304812 -0.000091169 -0.000520356 5 1 -0.000133711 0.000226757 -0.000052874 6 6 -0.005139168 0.007594277 0.000703023 7 6 0.008222852 0.005028774 0.009240146 8 1 0.000867172 0.000493646 -0.000245165 9 6 -0.007823402 0.009248861 -0.003766339 10 6 -0.001234960 -0.006714541 -0.005511639 11 1 -0.000495022 -0.000190203 0.001987236 12 1 0.002255230 -0.000611154 0.000008130 13 1 -0.000738469 -0.000309150 -0.000754217 14 1 0.000386271 -0.000517535 0.000097158 15 8 -0.000005443 -0.006673678 0.020196019 16 16 -0.001923823 0.010281783 -0.025579850 17 8 0.012359009 -0.014551836 0.016278133 18 1 -0.002136552 -0.001651150 -0.003482274 19 1 0.001515760 -0.001861174 -0.001648067 ------------------------------------------------------------------- Cartesian Forces: Max 0.025579850 RMS 0.006650142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019681014 RMS 0.003461184 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.84D-02 DEPred=-1.64D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-01 DXNew= 8.4853D-01 1.5498D+00 Trust test= 1.12D+00 RLast= 5.17D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00934 0.01222 0.01287 0.01568 0.01814 Eigenvalues --- 0.02050 0.02283 0.02794 0.02817 0.02857 Eigenvalues --- 0.02861 0.03769 0.04000 0.04638 0.05125 Eigenvalues --- 0.07107 0.07487 0.09169 0.10714 0.12268 Eigenvalues --- 0.12787 0.14157 0.15619 0.15829 0.15997 Eigenvalues --- 0.16000 0.16002 0.16040 0.16197 0.18271 Eigenvalues --- 0.21490 0.24980 0.25007 0.29258 0.30439 Eigenvalues --- 0.32114 0.32649 0.35124 0.35321 0.35385 Eigenvalues --- 0.35392 0.35438 0.35492 0.35510 0.37611 Eigenvalues --- 0.42757 0.46132 0.56608 0.58293 0.62055 Eigenvalues --- 0.79708 RFO step: Lambda=-7.50621118D-03 EMin= 9.33552966D-03 Quartic linear search produced a step of 0.50549. Iteration 1 RMS(Cart)= 0.05545652 RMS(Int)= 0.00309261 Iteration 2 RMS(Cart)= 0.00267427 RMS(Int)= 0.00224214 Iteration 3 RMS(Cart)= 0.00000827 RMS(Int)= 0.00224213 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00224213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53831 -0.00490 0.00851 -0.01828 -0.00977 2.52854 R2 2.04550 -0.00008 0.00166 -0.00160 0.00006 2.04557 R3 2.04363 -0.00030 0.00010 -0.00178 -0.00168 2.04195 R4 2.81374 -0.00220 -0.00060 -0.00721 -0.00772 2.80602 R5 2.80254 0.00047 0.02060 -0.01455 0.00776 2.81030 R6 2.52832 0.00112 0.00575 -0.00104 0.00470 2.53302 R7 2.81498 -0.00224 -0.01109 -0.00486 -0.01769 2.79729 R8 2.03680 0.00098 0.00134 0.00230 0.00363 2.04044 R9 2.03862 0.00054 0.00067 0.00098 0.00165 2.04027 R10 2.64735 -0.00167 0.02973 -0.03608 -0.00815 2.63920 R11 3.67964 -0.01290 -0.06963 -0.13088 -0.19784 3.48180 R12 2.07674 -0.00268 0.00799 -0.01443 -0.00644 2.07031 R13 2.65311 -0.00015 -0.03279 0.01523 -0.01937 2.63375 R14 4.20356 -0.00388 0.02458 -0.03193 -0.00761 4.19595 R15 2.05193 0.00260 -0.01041 0.01462 0.00421 2.05614 R16 2.66359 -0.00814 -0.00252 -0.02024 -0.02653 2.63707 R17 2.05363 0.00104 -0.00212 0.00594 0.00382 2.05745 R18 2.05428 -0.00148 0.00426 -0.00850 -0.00424 2.05005 R19 2.75400 -0.01968 -0.02161 -0.02523 -0.04684 2.70716 R20 2.83942 -0.00410 -0.01109 -0.00420 -0.01139 2.82803 A1 2.14675 0.00054 0.00557 0.00202 0.00740 2.15415 A2 2.15839 -0.00063 0.00474 -0.00559 -0.00103 2.15737 A3 1.97794 0.00010 -0.01023 0.00399 -0.00642 1.97152 A4 2.16144 0.00088 -0.00388 0.00156 -0.00225 2.15918 A5 2.12614 -0.00040 0.00721 -0.01199 -0.00472 2.12142 A6 1.99450 -0.00045 -0.00156 0.00987 0.00748 2.00198 A7 2.16152 0.00038 -0.00484 -0.00041 -0.00303 2.15850 A8 1.99299 -0.00067 0.00980 -0.00076 0.00412 1.99711 A9 2.12851 0.00027 -0.00504 0.00074 -0.00221 2.12629 A10 2.15512 0.00028 0.00457 0.00108 0.00565 2.16077 A11 2.15334 0.00001 0.00602 -0.00140 0.00461 2.15795 A12 1.97473 -0.00030 -0.01057 0.00032 -0.01026 1.96447 A13 2.08559 0.00160 0.01552 0.00282 0.01401 2.09960 A14 1.63640 -0.00351 -0.04813 -0.00348 -0.05385 1.58255 A15 2.05663 -0.00120 0.00509 -0.00916 -0.00822 2.04841 A16 1.75605 -0.00253 -0.04413 -0.01350 -0.05585 1.70020 A17 2.09064 0.00057 0.02150 -0.00026 0.01608 2.10672 A18 1.61430 0.00309 -0.00341 0.03656 0.03561 1.64991 A19 2.00306 0.00183 0.02744 0.02111 0.04684 2.04989 A20 1.68132 -0.00045 -0.02356 -0.02979 -0.05574 1.62558 A21 2.01290 0.00012 0.00276 0.00799 0.00738 2.02028 A22 1.71395 -0.00051 0.00052 -0.01410 -0.01275 1.70120 A23 2.09059 0.00030 0.00184 0.01351 0.01021 2.10080 A24 1.87153 -0.00248 -0.02330 -0.02498 -0.04551 1.82602 A25 2.06244 0.00158 0.01448 0.00745 0.01997 2.08241 A26 2.09458 0.00089 -0.00416 0.01363 0.00934 2.10393 A27 2.11101 -0.00222 -0.00679 -0.01328 -0.02056 2.09045 A28 2.05731 -0.00026 -0.00120 0.00237 -0.00040 2.05691 A29 2.10147 0.00084 0.01643 -0.00568 0.01117 2.11264 A30 2.11004 -0.00048 -0.01037 0.00287 -0.00744 2.10260 A31 1.93310 -0.00732 0.02657 -0.04533 -0.01536 1.91774 A32 1.79570 -0.00745 -0.06686 -0.05155 -0.11668 1.67902 A33 2.08814 0.00926 0.02910 0.04164 0.06403 2.15217 A34 1.94167 0.00895 0.08294 0.06691 0.15293 2.09460 D1 -0.02252 0.00033 -0.00330 0.01120 0.00751 -0.01501 D2 -3.11063 -0.00009 -0.03124 0.02429 -0.00657 -3.11720 D3 3.13605 -0.00063 -0.00776 -0.02137 -0.02952 3.10654 D4 0.04794 -0.00106 -0.03570 -0.00828 -0.04359 0.00434 D5 0.30389 0.00035 -0.00594 -0.01856 -0.02486 0.27903 D6 -2.85712 -0.00086 -0.01564 -0.04336 -0.05908 -2.91620 D7 -2.88755 0.00075 0.02061 -0.03136 -0.01198 -2.89952 D8 0.23463 -0.00047 0.01091 -0.05615 -0.04620 0.18843 D9 -2.76831 -0.00201 -0.04194 0.02419 -0.01755 -2.78586 D10 1.69218 0.00272 0.03512 0.04145 0.07737 1.76955 D11 0.03731 0.00122 0.06404 0.00279 0.06622 0.10353 D12 0.42201 -0.00243 -0.06719 0.03628 -0.03020 0.39180 D13 -1.40069 0.00230 0.00987 0.05354 0.06472 -1.33597 D14 -3.05556 0.00080 0.03879 0.01488 0.05357 -3.00199 D15 0.02057 -0.00074 -0.00384 -0.01999 -0.02359 -0.00301 D16 -3.11879 -0.00094 -0.00825 -0.02049 -0.02849 3.13590 D17 -3.10014 0.00057 0.00659 0.00668 0.01302 -3.08712 D18 0.04367 0.00037 0.00218 0.00619 0.00812 0.05179 D19 -0.79087 0.00349 0.03026 0.08221 0.11360 -0.67727 D20 0.99076 0.00308 0.02615 0.05612 0.07891 1.06967 D21 2.95382 0.00001 -0.01362 0.01327 -0.00113 2.95269 D22 2.33171 0.00230 0.02077 0.05793 0.08007 2.41178 D23 -2.16984 0.00189 0.01666 0.03183 0.04537 -2.12446 D24 -0.20678 -0.00118 -0.02312 -0.01102 -0.03466 -0.24144 D25 -0.54907 0.00247 0.06896 -0.03133 0.03770 -0.51137 D26 2.77218 0.00194 0.04426 -0.02892 0.01640 2.78858 D27 1.20540 -0.00277 -0.01078 -0.04286 -0.05609 1.14931 D28 -1.75654 -0.00330 -0.03548 -0.04045 -0.07738 -1.83392 D29 2.93510 -0.00049 -0.03392 -0.00780 -0.04419 2.89091 D30 -0.02684 -0.00102 -0.05862 -0.00539 -0.06548 -0.09232 D31 1.09103 0.00057 -0.01285 -0.03109 -0.04220 1.04884 D32 -1.01998 0.00030 -0.00063 -0.03056 -0.03754 -1.05751 D33 -3.13064 -0.00064 -0.01371 -0.03703 -0.05258 3.09996 D34 0.70389 -0.00271 -0.03267 -0.07371 -0.10677 0.59712 D35 -2.62208 -0.00141 -0.01427 -0.02821 -0.04402 -2.66611 D36 -1.05729 -0.00238 -0.01320 -0.03811 -0.04712 -1.10441 D37 1.89993 -0.00108 0.00520 0.00738 0.01562 1.91555 D38 -3.06961 0.00090 0.01440 -0.00331 0.01329 -3.05632 D39 -0.11239 0.00221 0.03280 0.04219 0.07604 -0.03635 D40 1.18368 0.00001 -0.01849 -0.05205 -0.06644 1.11724 D41 -1.06775 -0.00193 -0.02661 -0.04119 -0.06310 -1.13085 D42 -3.07105 0.00169 0.00476 -0.03949 -0.03161 -3.10267 D43 0.96071 -0.00025 -0.00336 -0.02863 -0.02827 0.93243 D44 -0.89361 0.00081 -0.00249 -0.04088 -0.04248 -0.93609 D45 3.13815 -0.00113 -0.01061 -0.03003 -0.03914 3.09901 D46 -0.03481 0.00049 -0.01332 0.05278 0.03933 0.00453 D47 2.92620 0.00116 0.01523 0.04943 0.06250 2.98871 D48 -2.99021 -0.00118 -0.03229 0.00384 -0.02618 -3.01639 D49 -0.02920 -0.00051 -0.00374 0.00049 -0.00301 -0.03221 D50 0.01862 -0.00018 0.01426 0.03288 0.04859 0.06721 D51 -2.13276 0.00968 0.01384 0.10859 0.12777 -2.00499 Item Value Threshold Converged? Maximum Force 0.019681 0.000450 NO RMS Force 0.003461 0.000300 NO Maximum Displacement 0.274427 0.001800 NO RMS Displacement 0.055403 0.001200 NO Predicted change in Energy=-6.779572D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.793523 2.016795 0.070504 2 6 0 1.134584 0.883817 0.339800 3 6 0 1.551211 -0.450717 -0.160514 4 6 0 2.767545 -0.710567 -0.660244 5 1 0 2.696280 2.054232 -0.525621 6 6 0 -0.119829 0.884312 1.138581 7 6 0 0.530492 -1.510672 0.000120 8 1 0 3.551696 0.026708 -0.746266 9 6 0 -0.222978 -1.504643 1.172595 10 6 0 -0.557806 -0.285490 1.763276 11 1 0 -0.644187 -2.429008 1.564421 12 1 0 -1.257978 -0.249202 2.591114 13 1 0 1.471503 2.990982 0.409411 14 1 0 3.071601 -1.682350 -1.019212 15 8 0 -0.431314 -0.366811 -2.628965 16 16 0 -0.938680 -0.461594 -1.292611 17 8 0 -1.123949 0.723613 -0.397870 18 1 0 0.734092 -2.445494 -0.518081 19 1 0 -0.540215 1.857409 1.415365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338043 0.000000 3 C 2.490121 1.484882 0.000000 4 C 2.986841 2.491728 1.340418 0.000000 5 H 1.082468 2.134881 2.778354 2.768991 0.000000 6 C 2.466621 1.487146 2.502464 3.757172 3.474011 7 C 3.747430 2.492767 1.480263 2.465899 4.204234 8 H 2.778261 2.785068 2.138453 1.079753 2.211622 9 C 4.204927 2.870761 2.456764 3.596260 4.906282 10 C 3.700641 2.501549 2.859410 4.136678 4.615455 11 H 5.285772 3.954559 3.421814 4.420644 5.968788 12 H 4.560688 3.475126 3.937463 5.195096 5.536786 13 H 1.080553 2.135066 3.489479 4.065139 1.803293 14 H 4.062591 3.490582 2.136789 1.079662 3.787683 15 O 4.233039 3.581854 3.167128 3.771834 4.479660 16 S 3.932611 2.961979 2.735200 3.768021 4.486712 17 O 3.225421 2.381343 2.931189 4.155652 4.047347 18 H 4.623943 3.461309 2.185102 2.676773 4.908947 19 H 2.698219 2.215778 3.490688 4.673749 3.779030 6 7 8 9 10 6 C 0.000000 7 C 2.730377 0.000000 8 H 4.215238 3.471068 0.000000 9 C 2.391423 1.393718 4.502803 0.000000 10 C 1.396605 2.407111 4.825275 1.395475 0.000000 11 H 3.381476 2.161076 5.382867 1.088758 2.154455 12 H 2.165662 3.391634 5.860649 2.158600 1.084838 13 H 2.738994 4.617133 3.801278 4.864604 4.084889 14 H 4.629153 2.743310 1.796071 3.961042 4.781847 15 O 3.982052 3.024166 4.423097 3.973654 4.394815 16 S 2.897011 2.220402 4.549771 2.770816 3.084562 17 O 1.842488 2.808487 4.740118 2.871104 2.451399 18 H 3.815929 1.088061 3.755362 2.158604 3.396942 19 H 1.095559 3.807007 4.976731 3.385701 2.171029 11 12 13 14 15 11 H 0.000000 12 H 2.486441 0.000000 13 H 5.931820 4.765364 0.000000 14 H 4.586910 5.816668 5.142112 0.000000 15 O 4.677869 5.286439 4.911947 4.073373 0.000000 16 S 3.481390 3.902612 4.541602 4.200875 1.432567 17 O 3.744299 3.146166 3.539638 4.876205 2.578091 18 H 2.497347 4.296410 5.564107 2.509476 3.183540 19 H 4.290267 2.517018 2.518719 5.612688 4.616884 16 17 18 19 16 S 0.000000 17 O 1.496530 0.000000 18 H 2.708121 3.675596 0.000000 19 H 3.587434 2.216767 4.886414 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.185180 -0.246457 -1.437979 2 6 0 1.326569 0.176164 -0.502812 3 6 0 0.963603 -0.614564 0.700466 4 6 0 1.666279 -1.669578 1.136256 5 1 0 2.699343 -1.197765 -1.389112 6 6 0 0.619510 1.478541 -0.627252 7 6 0 -0.212610 -0.101386 1.438266 8 1 0 2.556568 -2.040386 0.650711 9 6 0 -0.347096 1.281224 1.551198 10 6 0 0.077991 2.096977 0.501818 11 1 0 -0.879583 1.718354 2.394269 12 1 0 -0.144315 3.158786 0.505638 13 1 0 2.424373 0.316690 -2.328622 14 1 0 1.404760 -2.241068 2.014139 15 8 0 -1.674261 -1.776473 -0.611914 16 16 0 -1.574449 -0.383512 -0.292624 17 8 0 -0.911707 0.618710 -1.184771 18 1 0 -0.609737 -0.757527 2.210047 19 1 0 0.750951 2.035679 -1.561367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2879379 1.1011588 0.9741246 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 350.7069204489 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999035 0.010299 0.042693 0.001076 Ang= 5.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.106477348681E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0003 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 0.001205013 0.002250343 -0.000100948 2 6 0.006064776 0.000673536 0.002891738 3 6 0.004342616 -0.000537174 0.000158145 4 6 -0.000278884 0.000443431 -0.000438682 5 1 -0.000194797 -0.000119395 -0.000019022 6 6 -0.007563705 0.012337972 -0.020223118 7 6 0.001535786 0.001512835 -0.013854894 8 1 -0.000563701 0.000384861 -0.000350645 9 6 -0.006352181 0.000008059 0.010392232 10 6 -0.002371315 -0.011698390 0.007933687 11 1 -0.000548968 -0.001256340 -0.000083050 12 1 0.000811843 0.000838441 0.001079277 13 1 0.000149312 0.000151926 0.000684399 14 1 -0.000563598 -0.000169084 0.000182785 15 8 0.004438387 -0.004291427 0.000143045 16 16 -0.000594984 -0.000320170 -0.003818423 17 8 -0.002017436 0.002316199 0.013433123 18 1 0.000407672 -0.002362668 -0.000257237 19 1 0.002094165 -0.000162954 0.002247588 ------------------------------------------------------------------- Cartesian Forces: Max 0.020223118 RMS 0.005138141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013302935 RMS 0.002503694 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.78D-03 DEPred=-6.78D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.93D-01 DXNew= 1.4270D+00 1.4791D+00 Trust test= 1.00D+00 RLast= 4.93D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00911 0.01218 0.01288 0.01528 0.01819 Eigenvalues --- 0.02028 0.02267 0.02807 0.02816 0.02852 Eigenvalues --- 0.02862 0.03520 0.04197 0.04996 0.05794 Eigenvalues --- 0.05922 0.07965 0.09616 0.10485 0.11156 Eigenvalues --- 0.13142 0.14613 0.15082 0.15824 0.15954 Eigenvalues --- 0.16000 0.16002 0.16014 0.16070 0.18470 Eigenvalues --- 0.21602 0.24938 0.25026 0.29152 0.30588 Eigenvalues --- 0.32107 0.32690 0.35118 0.35323 0.35385 Eigenvalues --- 0.35393 0.35441 0.35496 0.35521 0.40763 Eigenvalues --- 0.42832 0.45638 0.56776 0.58757 0.63173 Eigenvalues --- 0.80108 RFO step: Lambda=-4.42767524D-03 EMin= 9.11442981D-03 Quartic linear search produced a step of 0.05165. Iteration 1 RMS(Cart)= 0.04145421 RMS(Int)= 0.00109879 Iteration 2 RMS(Cart)= 0.00108960 RMS(Int)= 0.00045797 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00045797 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52854 0.00239 -0.00050 0.00315 0.00265 2.53118 R2 2.04557 -0.00016 0.00000 -0.00014 -0.00014 2.04543 R3 2.04195 0.00031 -0.00009 0.00083 0.00074 2.04269 R4 2.80602 0.00324 -0.00040 0.00572 0.00554 2.81155 R5 2.81030 0.00469 0.00040 0.01854 0.01930 2.82960 R6 2.53302 -0.00118 0.00024 -0.00036 -0.00012 2.53290 R7 2.79729 0.00449 -0.00091 0.00828 0.00721 2.80450 R8 2.04044 -0.00012 0.00019 0.00101 0.00120 2.04164 R9 2.04027 -0.00007 0.00009 0.00067 0.00075 2.04102 R10 2.63920 0.01330 -0.00042 0.04243 0.04148 2.68068 R11 3.48180 -0.00525 -0.01022 -0.11307 -0.12315 3.35864 R12 2.07031 -0.00038 -0.00033 -0.00280 -0.00314 2.06717 R13 2.63375 0.01187 -0.00100 0.02622 0.02520 2.65895 R14 4.19595 -0.00328 -0.00039 -0.04688 -0.04715 4.14880 R15 2.05614 0.00223 0.00022 0.00900 0.00922 2.06536 R16 2.63707 -0.00088 -0.00137 -0.00859 -0.01053 2.62654 R17 2.05745 0.00125 0.00020 0.00402 0.00422 2.06168 R18 2.05005 0.00033 -0.00022 0.00011 -0.00011 2.04993 R19 2.70716 0.00115 -0.00242 -0.00915 -0.01157 2.69559 R20 2.82803 0.00781 -0.00059 0.01115 0.01085 2.83888 A1 2.15415 -0.00009 0.00038 0.00088 0.00125 2.15540 A2 2.15737 -0.00008 -0.00005 -0.00150 -0.00157 2.15580 A3 1.97152 0.00018 -0.00033 0.00077 0.00042 1.97194 A4 2.15918 0.00102 -0.00012 0.00554 0.00555 2.16473 A5 2.12142 -0.00076 -0.00024 -0.00184 -0.00196 2.11946 A6 2.00198 -0.00029 0.00039 -0.00339 -0.00332 1.99866 A7 2.15850 -0.00038 -0.00016 -0.00009 0.00017 2.15867 A8 1.99711 0.00064 0.00021 0.00109 0.00040 1.99751 A9 2.12629 -0.00024 -0.00011 -0.00046 -0.00016 2.12613 A10 2.16077 -0.00022 0.00029 -0.00058 -0.00032 2.16045 A11 2.15795 -0.00051 0.00024 -0.00289 -0.00268 2.15527 A12 1.96447 0.00074 -0.00053 0.00350 0.00293 1.96740 A13 2.09960 -0.00040 0.00072 -0.01019 -0.01002 2.08957 A14 1.58255 0.00186 -0.00278 0.03108 0.02781 1.61036 A15 2.04841 0.00014 -0.00042 -0.00597 -0.00714 2.04128 A16 1.70020 0.00021 -0.00288 -0.00052 -0.00302 1.69717 A17 2.10672 -0.00051 0.00083 0.00067 0.00076 2.10748 A18 1.64991 0.00105 0.00184 0.03067 0.03282 1.68273 A19 2.04989 0.00013 0.00242 0.00884 0.01119 2.06109 A20 1.62558 0.00020 -0.00288 -0.00914 -0.01237 1.61321 A21 2.02028 0.00054 0.00038 -0.00035 0.00022 2.02049 A22 1.70120 0.00019 -0.00066 0.00441 0.00392 1.70512 A23 2.10080 -0.00104 0.00053 -0.00451 -0.00459 2.09621 A24 1.82602 0.00042 -0.00235 -0.00282 -0.00493 1.82109 A25 2.08241 -0.00093 0.00103 -0.00277 -0.00168 2.08073 A26 2.10393 0.00006 0.00048 0.00267 0.00298 2.10691 A27 2.09045 0.00086 -0.00106 0.00207 0.00079 2.09124 A28 2.05691 -0.00055 -0.00002 -0.00727 -0.00771 2.04920 A29 2.11264 -0.00061 0.00058 0.00166 0.00238 2.11502 A30 2.10260 0.00114 -0.00038 0.00786 0.00760 2.11020 A31 1.91774 -0.00666 -0.00079 -0.06549 -0.06496 1.85278 A32 1.67902 0.00118 -0.00603 -0.01023 -0.01602 1.66300 A33 2.15217 0.00333 0.00331 0.04161 0.04255 2.19471 A34 2.09460 -0.00062 0.00790 0.02185 0.02924 2.12384 D1 -0.01501 -0.00023 0.00039 0.00271 0.00306 -0.01195 D2 -3.11720 0.00042 -0.00034 -0.00684 -0.00714 -3.12434 D3 3.10654 0.00022 -0.00152 0.01318 0.01161 3.11815 D4 0.00434 0.00086 -0.00225 0.00362 0.00142 0.00576 D5 0.27903 -0.00094 -0.00128 -0.06323 -0.06450 0.21453 D6 -2.91620 -0.00050 -0.00305 -0.05216 -0.05519 -2.97139 D7 -2.89952 -0.00155 -0.00062 -0.05425 -0.05493 -2.95445 D8 0.18843 -0.00112 -0.00239 -0.04318 -0.04561 0.14282 D9 -2.78586 0.00208 -0.00091 0.06890 0.06786 -2.71801 D10 1.76955 0.00078 0.00400 0.05213 0.05619 1.82573 D11 0.10353 -0.00139 0.00342 0.00172 0.00534 0.10887 D12 0.39180 0.00264 -0.00156 0.05997 0.05838 0.45019 D13 -1.33597 0.00134 0.00334 0.04319 0.04671 -1.28926 D14 -3.00199 -0.00083 0.00277 -0.00722 -0.00413 -3.00612 D15 -0.00301 -0.00026 -0.00122 -0.01199 -0.01322 -0.01623 D16 3.13590 0.00022 -0.00147 0.00480 0.00331 3.13922 D17 -3.08712 -0.00075 0.00067 -0.02391 -0.02322 -3.11034 D18 0.05179 -0.00027 0.00042 -0.00712 -0.00669 0.04511 D19 -0.67727 -0.00087 0.00587 0.01601 0.02196 -0.65531 D20 1.06967 -0.00053 0.00408 0.01742 0.02131 1.09097 D21 2.95269 0.00016 -0.00006 0.00936 0.00933 2.96203 D22 2.41178 -0.00045 0.00414 0.02687 0.03110 2.44288 D23 -2.12446 -0.00011 0.00234 0.02828 0.03044 -2.09402 D24 -0.24144 0.00058 -0.00179 0.02022 0.01847 -0.22297 D25 -0.51137 -0.00233 0.00195 -0.05121 -0.04922 -0.56059 D26 2.78858 -0.00231 0.00085 -0.06796 -0.06690 2.72168 D27 1.14931 -0.00010 -0.00290 -0.01694 -0.02037 1.12894 D28 -1.83392 -0.00008 -0.00400 -0.03370 -0.03805 -1.87197 D29 2.89091 0.00116 -0.00228 0.01928 0.01693 2.90784 D30 -0.09232 0.00118 -0.00338 0.00253 -0.00075 -0.09307 D31 1.04884 -0.00116 -0.00218 -0.04238 -0.04512 1.00371 D32 -1.05751 -0.00106 -0.00194 -0.03693 -0.03922 -1.09673 D33 3.09996 -0.00079 -0.00272 -0.04373 -0.04636 3.05360 D34 0.59712 0.00066 -0.00551 -0.00746 -0.01291 0.58421 D35 -2.66611 0.00056 -0.00227 0.01133 0.00896 -2.65715 D36 -1.10441 0.00031 -0.00243 -0.00115 -0.00310 -1.10751 D37 1.91555 0.00021 0.00081 0.01764 0.01876 1.93431 D38 -3.05632 0.00006 0.00069 0.00096 0.00195 -3.05436 D39 -0.03635 -0.00004 0.00393 0.01975 0.02381 -0.01254 D40 1.11724 0.00174 -0.00343 -0.01665 -0.01894 1.09830 D41 -1.13085 0.00013 -0.00326 -0.03057 -0.03306 -1.16391 D42 -3.10267 0.00194 -0.00163 -0.00870 -0.00926 -3.11193 D43 0.93243 0.00033 -0.00146 -0.02262 -0.02338 0.90906 D44 -0.93609 0.00102 -0.00219 -0.01276 -0.01432 -0.95041 D45 3.09901 -0.00059 -0.00202 -0.02668 -0.02844 3.07057 D46 0.00453 0.00063 0.00203 0.02600 0.02800 0.03253 D47 2.98871 0.00045 0.00323 0.04207 0.04514 3.03385 D48 -3.01639 0.00079 -0.00135 0.00731 0.00618 -3.01020 D49 -0.03221 0.00060 -0.00016 0.02338 0.02333 -0.00888 D50 0.06721 0.00096 0.00251 0.04151 0.04458 0.11179 D51 -2.00499 0.00699 0.00660 0.11417 0.12257 -1.88242 Item Value Threshold Converged? Maximum Force 0.013303 0.000450 NO RMS Force 0.002504 0.000300 NO Maximum Displacement 0.210589 0.001800 NO RMS Displacement 0.041417 0.001200 NO Predicted change in Energy=-2.499731D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.811658 2.022919 0.101360 2 6 0 1.129845 0.892780 0.329459 3 6 0 1.541400 -0.444455 -0.176511 4 6 0 2.745998 -0.700601 -0.705550 5 1 0 2.732951 2.060650 -0.465534 6 6 0 -0.152689 0.896923 1.102232 7 6 0 0.523292 -1.509186 0.003186 8 1 0 3.520163 0.043445 -0.825152 9 6 0 -0.244081 -1.499882 1.182532 10 6 0 -0.578436 -0.282922 1.764807 11 1 0 -0.653689 -2.426124 1.588192 12 1 0 -1.250044 -0.238121 2.615501 13 1 0 1.493877 2.993541 0.455408 14 1 0 3.042216 -1.673207 -1.070000 15 8 0 -0.319875 -0.425009 -2.587413 16 16 0 -0.918182 -0.479454 -1.293654 17 8 0 -1.123615 0.688816 -0.371829 18 1 0 0.725577 -2.451737 -0.511786 19 1 0 -0.560775 1.872945 1.380557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339445 0.000000 3 C 2.497637 1.487811 0.000000 4 C 2.990261 2.494405 1.340354 0.000000 5 H 1.082393 2.136793 2.789065 2.771694 0.000000 6 C 2.475534 1.497361 2.510860 3.771279 3.484117 7 C 3.761023 2.498760 1.484078 2.469117 4.224456 8 H 2.774119 2.787134 2.138757 1.080389 2.195027 9 C 4.219612 2.887947 2.479691 3.625503 4.925062 10 C 3.714365 2.522047 2.878977 4.162809 4.629475 11 H 5.299301 3.972471 3.443778 4.449332 5.984837 12 H 4.561493 3.488380 3.953487 5.216475 5.535465 13 H 1.080945 2.135786 3.495912 4.069683 1.803809 14 H 4.067887 3.492840 2.135556 1.080060 3.795090 15 O 4.214889 3.513744 3.045845 3.607899 4.472205 16 S 3.957267 2.951599 2.701626 3.717659 4.524233 17 O 3.258767 2.368858 2.902543 4.125015 4.094364 18 H 4.645220 3.472307 2.192523 2.680694 4.938960 19 H 2.699495 2.218947 3.494845 4.680783 3.780466 6 7 8 9 10 6 C 0.000000 7 C 2.730241 0.000000 8 H 4.234746 3.475347 0.000000 9 C 2.399891 1.407055 4.536759 0.000000 10 C 1.418556 2.412641 4.859312 1.389903 0.000000 11 H 3.395556 2.176764 5.417014 1.090992 2.151784 12 H 2.186892 3.403603 5.888314 2.158101 1.084778 13 H 2.743240 4.628293 3.801150 4.872377 4.091970 14 H 4.640213 2.742919 1.798687 3.987942 4.803971 15 O 3.922873 2.932163 4.250988 3.920916 4.362208 16 S 2.867170 2.195449 4.493531 2.761736 3.083543 17 O 1.777318 2.772031 4.710273 2.824892 2.409711 18 H 3.819677 1.092940 3.759500 2.171860 3.403980 19 H 1.093900 3.809352 4.986609 3.393445 2.189913 11 12 13 14 15 11 H 0.000000 12 H 2.489650 0.000000 13 H 5.938688 4.758019 0.000000 14 H 4.614388 5.836597 5.148083 0.000000 15 O 4.642367 5.288710 4.922900 3.894123 0.000000 16 S 3.487767 3.930632 4.575909 4.142441 1.426446 17 O 3.710170 3.130388 3.584319 4.839497 2.606802 18 H 2.512556 4.310811 5.583619 2.506896 3.083638 19 H 4.305083 2.541019 2.516591 5.618003 4.591668 16 17 18 19 16 S 0.000000 17 O 1.502271 0.000000 18 H 2.683871 3.647214 0.000000 19 H 3.579515 2.188562 4.892702 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.304804 -0.066226 -1.302992 2 6 0 1.338982 0.252589 -0.431409 3 6 0 0.931029 -0.608663 0.711132 4 6 0 1.633887 -1.670417 1.129723 5 1 0 2.883654 -0.979034 -1.245642 6 6 0 0.551399 1.518833 -0.567172 7 6 0 -0.303815 -0.164982 1.404526 8 1 0 2.551062 -2.004294 0.666522 9 6 0 -0.515456 1.217205 1.561282 10 6 0 -0.067186 2.088306 0.575348 11 1 0 -1.104719 1.599609 2.396027 12 1 0 -0.301790 3.146545 0.618204 13 1 0 2.580345 0.556245 -2.142663 14 1 0 1.335855 -2.292294 1.960973 15 8 0 -1.470871 -1.839985 -0.700211 16 16 0 -1.528148 -0.447579 -0.395791 17 8 0 -0.871872 0.650671 -1.183171 18 1 0 -0.721024 -0.869067 2.128900 19 1 0 0.727069 2.118197 -1.465236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2854599 1.1287788 0.9788456 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 351.4314598808 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999096 -0.018623 0.028878 -0.025032 Ang= -4.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.638471153417E-02 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 1.0002 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 -0.000785667 -0.000423641 0.000993062 2 6 0.005556825 0.000222611 0.005703513 3 6 0.003096532 -0.001460233 0.004049743 4 6 -0.000674068 0.000947385 -0.000927282 5 1 -0.000441664 -0.000278278 -0.000201796 6 6 -0.010028640 0.002758162 -0.028585257 7 6 -0.005868142 0.004720334 -0.018203047 8 1 -0.000672770 -0.000066423 -0.000083664 9 6 -0.003791982 0.005053695 0.012173708 10 6 0.002558494 -0.011238404 0.003013642 11 1 0.000799856 -0.000266678 -0.001264028 12 1 0.001082493 0.001670729 -0.000167370 13 1 0.000173752 -0.000093791 0.000372236 14 1 -0.000340805 -0.000012357 0.000467191 15 8 0.005823669 -0.001693173 -0.006988821 16 16 0.002056783 -0.011394144 0.003253773 17 8 -0.000620332 0.012183528 0.021397170 18 1 0.000918183 -0.000356079 0.002285867 19 1 0.001157482 -0.000273241 0.002711360 ------------------------------------------------------------------- Cartesian Forces: Max 0.028585257 RMS 0.006751827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013776479 RMS 0.002727267 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.26D-03 DEPred=-2.50D-03 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 2.4000D+00 9.4758D-01 Trust test= 1.71D+00 RLast= 3.16D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00098 0.01021 0.01233 0.01463 0.01764 Eigenvalues --- 0.02030 0.02218 0.02337 0.02813 0.02820 Eigenvalues --- 0.02863 0.02909 0.04191 0.04521 0.05444 Eigenvalues --- 0.06170 0.08221 0.08602 0.10932 0.11618 Eigenvalues --- 0.13080 0.14654 0.15823 0.15868 0.15998 Eigenvalues --- 0.16000 0.16003 0.16054 0.18269 0.18452 Eigenvalues --- 0.21776 0.24958 0.25001 0.29654 0.30667 Eigenvalues --- 0.32476 0.32883 0.35157 0.35312 0.35385 Eigenvalues --- 0.35394 0.35443 0.35494 0.35662 0.40486 Eigenvalues --- 0.43106 0.53600 0.56851 0.59513 0.72998 Eigenvalues --- 1.32933 RFO step: Lambda=-8.87473591D-03 EMin= 9.82077970D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09716003 RMS(Int)= 0.03986392 Iteration 2 RMS(Cart)= 0.03961083 RMS(Int)= 0.01245981 Iteration 3 RMS(Cart)= 0.01159908 RMS(Int)= 0.00536089 Iteration 4 RMS(Cart)= 0.00007129 RMS(Int)= 0.00536060 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00536060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53118 -0.00141 0.00530 0.00250 0.00780 2.53898 R2 2.04543 -0.00028 -0.00028 -0.00090 -0.00118 2.04425 R3 2.04269 -0.00001 0.00148 0.00164 0.00312 2.04581 R4 2.81155 -0.00024 0.01107 0.00610 0.01940 2.83096 R5 2.82960 -0.00043 0.03861 0.03053 0.07327 2.90287 R6 2.53290 -0.00147 -0.00024 -0.00270 -0.00295 2.52996 R7 2.80450 0.00067 0.01442 0.01706 0.02918 2.83368 R8 2.04164 -0.00052 0.00240 0.00123 0.00363 2.04527 R9 2.04102 -0.00024 0.00150 0.00119 0.00269 2.04370 R10 2.68068 0.00588 0.08296 0.09679 0.17559 2.85627 R11 3.35864 -0.01190 -0.24631 -0.29725 -0.54254 2.81610 R12 2.06717 0.00001 -0.00627 -0.00691 -0.01318 2.05399 R13 2.65895 0.00692 0.05041 0.06215 0.11404 2.77299 R14 4.14880 -0.00771 -0.09431 -0.13987 -0.23375 3.91505 R15 2.06536 -0.00060 0.01844 0.01739 0.03583 2.10119 R16 2.62654 -0.00657 -0.02106 -0.03373 -0.05794 2.56860 R17 2.06168 -0.00054 0.00844 0.00592 0.01436 2.07604 R18 2.04993 -0.00073 -0.00022 -0.00245 -0.00267 2.04726 R19 2.69559 0.00872 -0.02313 -0.00753 -0.03066 2.66493 R20 2.83888 0.01378 0.02170 0.04396 0.06551 2.90439 A1 2.15540 -0.00040 0.00249 -0.00123 0.00118 2.15658 A2 2.15580 0.00015 -0.00313 -0.00369 -0.00691 2.14889 A3 1.97194 0.00026 0.00084 0.00497 0.00573 1.97767 A4 2.16473 0.00090 0.01110 0.01673 0.02852 2.19325 A5 2.11946 -0.00088 -0.00391 -0.00379 -0.00695 2.11251 A6 1.99866 -0.00003 -0.00664 -0.01382 -0.02213 1.97653 A7 2.15867 -0.00041 0.00034 0.00135 0.00567 2.16434 A8 1.99751 0.00027 0.00080 -0.00246 -0.01006 1.98745 A9 2.12613 0.00016 -0.00033 0.00147 0.00514 2.13127 A10 2.16045 -0.00015 -0.00064 -0.00263 -0.00358 2.15686 A11 2.15527 -0.00036 -0.00536 -0.00821 -0.01388 2.14138 A12 1.96740 0.00051 0.00587 0.01073 0.01629 1.98369 A13 2.08957 -0.00185 -0.02004 -0.02215 -0.05282 2.03675 A14 1.61036 0.00440 0.05562 0.06764 0.12133 1.73169 A15 2.04128 0.00101 -0.01427 -0.00567 -0.03549 2.00578 A16 1.69717 0.00107 -0.00605 0.01950 0.01785 1.71502 A17 2.10748 -0.00060 0.00153 -0.01339 -0.02405 2.08343 A18 1.68273 -0.00085 0.06564 0.04330 0.11091 1.79364 A19 2.06109 -0.00172 0.02239 -0.00127 0.02010 2.08119 A20 1.61321 0.00187 -0.02475 0.01758 -0.01125 1.60196 A21 2.02049 0.00065 0.00044 -0.00313 0.00186 2.02236 A22 1.70512 0.00038 0.00785 0.00171 0.01194 1.71706 A23 2.09621 -0.00028 -0.00918 -0.01327 -0.02607 2.07014 A24 1.82109 0.00053 -0.00986 0.01848 0.01015 1.83124 A25 2.08073 -0.00060 -0.00336 -0.01819 -0.01988 2.06085 A26 2.10691 -0.00111 0.00596 0.00218 0.00701 2.11392 A27 2.09124 0.00168 0.00159 0.01496 0.01511 2.10635 A28 2.04920 0.00092 -0.01542 -0.00869 -0.02843 2.02077 A29 2.11502 -0.00222 0.00475 -0.01029 -0.00393 2.11109 A30 2.11020 0.00129 0.01520 0.01883 0.03590 2.14610 A31 1.85278 -0.00326 -0.12993 -0.15476 -0.26551 1.58727 A32 1.66300 0.00081 -0.03204 0.01082 -0.01397 1.64903 A33 2.19471 0.00140 0.08509 0.07999 0.13596 2.33067 A34 2.12384 -0.00320 0.05847 0.00796 0.05602 2.17986 D1 -0.01195 0.00000 0.00612 -0.01305 -0.00723 -0.01918 D2 -3.12434 0.00061 -0.01427 0.02599 0.01201 -3.11233 D3 3.11815 0.00005 0.02322 -0.00729 0.01564 3.13379 D4 0.00576 0.00066 0.00283 0.03176 0.03488 0.04064 D5 0.21453 -0.00087 -0.12900 -0.00251 -0.13105 0.08348 D6 -2.97139 -0.00040 -0.11037 0.00679 -0.10341 -3.07480 D7 -2.95445 -0.00146 -0.10986 -0.03901 -0.14884 -3.10329 D8 0.14282 -0.00098 -0.09123 -0.02971 -0.12120 0.02162 D9 -2.71801 0.00305 0.13572 0.05347 0.18591 -2.53210 D10 1.82573 -0.00052 0.11237 -0.00573 0.10746 1.93319 D11 0.10887 -0.00197 0.01069 -0.08908 -0.07464 0.03423 D12 0.45019 0.00358 0.11677 0.08856 0.20214 0.65233 D13 -1.28926 0.00001 0.09342 0.02936 0.12369 -1.16557 D14 -3.00612 -0.00143 -0.00826 -0.05398 -0.05841 -3.06453 D15 -0.01623 0.00000 -0.02644 -0.01313 -0.03976 -0.05599 D16 3.13922 0.00000 0.00663 -0.00279 0.00364 -3.14033 D17 -3.11034 -0.00051 -0.04644 -0.02300 -0.06923 3.10361 D18 0.04511 -0.00051 -0.01337 -0.01266 -0.02584 0.01927 D19 -0.65531 -0.00187 0.04392 -0.04584 -0.00152 -0.65683 D20 1.09097 -0.00066 0.04261 -0.03440 0.00862 1.09960 D21 2.96203 0.00103 0.01867 -0.00506 0.01459 2.97661 D22 2.44288 -0.00143 0.06219 -0.03673 0.02555 2.46843 D23 -2.09402 -0.00021 0.06088 -0.02529 0.03570 -2.05832 D24 -0.22297 0.00148 0.03694 0.00404 0.04166 -0.18131 D25 -0.56059 -0.00360 -0.09843 -0.08544 -0.18157 -0.74216 D26 2.72168 -0.00367 -0.13380 -0.08576 -0.21570 2.50599 D27 1.12894 0.00182 -0.04074 0.00074 -0.04325 1.08569 D28 -1.87197 0.00174 -0.07611 0.00042 -0.07738 -1.94935 D29 2.90784 0.00133 0.03387 0.06128 0.09344 3.00128 D30 -0.09307 0.00126 -0.00150 0.06096 0.05931 -0.03376 D31 1.00371 -0.00138 -0.09025 -0.02729 -0.12174 0.88197 D32 -1.09673 -0.00038 -0.07843 -0.01868 -0.09674 -1.19347 D33 3.05360 0.00020 -0.09272 -0.01860 -0.10642 2.94718 D34 0.58421 0.00218 -0.02581 0.05001 0.02493 0.60914 D35 -2.65715 0.00198 0.01791 0.03875 0.05624 -2.60091 D36 -1.10751 0.00017 -0.00620 0.02908 0.02700 -1.08051 D37 1.93431 -0.00003 0.03752 0.01782 0.05831 1.99262 D38 -3.05436 -0.00062 0.00390 0.01044 0.01666 -3.03770 D39 -0.01254 -0.00082 0.04763 -0.00082 0.04797 0.03543 D40 1.09830 0.00154 -0.03788 0.03490 0.00944 1.10774 D41 -1.16391 0.00081 -0.06612 -0.00243 -0.06387 -1.22777 D42 -3.11193 0.00017 -0.01852 0.03694 0.02929 -3.08264 D43 0.90906 -0.00057 -0.04675 -0.00039 -0.04402 0.86504 D44 -0.95041 0.00019 -0.02864 0.02940 0.00922 -0.94120 D45 3.07057 -0.00054 -0.05687 -0.00793 -0.06409 3.00648 D46 0.03253 0.00039 0.05600 0.01532 0.07250 0.10503 D47 3.03385 0.00016 0.09029 0.01318 0.10385 3.13770 D48 -3.01020 0.00074 0.01237 0.02720 0.04179 -2.96842 D49 -0.00888 0.00052 0.04665 0.02506 0.07314 0.06426 D50 0.11179 0.00084 0.08916 0.02358 0.11807 0.22985 D51 -1.88242 0.00383 0.24513 0.18227 0.44404 -1.43838 Item Value Threshold Converged? Maximum Force 0.013776 0.000450 NO RMS Force 0.002727 0.000300 NO Maximum Displacement 0.583265 0.001800 NO RMS Displacement 0.118009 0.001200 NO Predicted change in Energy=-1.593278D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.846051 2.048982 0.172176 2 6 0 1.128685 0.919036 0.289625 3 6 0 1.526308 -0.426527 -0.235343 4 6 0 2.705025 -0.685792 -0.814811 5 1 0 2.813064 2.096021 -0.310417 6 6 0 -0.256695 0.925764 0.953240 7 6 0 0.485602 -1.487524 -0.035902 8 1 0 3.459061 0.067912 -1.001250 9 6 0 -0.303550 -1.494060 1.201218 10 6 0 -0.630061 -0.297897 1.758106 11 1 0 -0.676846 -2.433387 1.631588 12 1 0 -1.212193 -0.210408 2.667581 13 1 0 1.515057 3.003063 0.562285 14 1 0 2.969634 -1.665890 -1.187626 15 8 0 -0.011224 -0.640029 -2.362282 16 16 0 -0.862110 -0.484754 -1.248456 17 8 0 -1.097776 0.657301 -0.247285 18 1 0 0.672409 -2.453771 -0.553390 19 1 0 -0.604852 1.903278 1.276745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343571 0.000000 3 C 2.529120 1.498077 0.000000 4 C 3.031660 2.506012 1.338795 0.000000 5 H 1.081769 2.140672 2.832777 2.829235 0.000000 6 C 2.508629 1.536135 2.533875 3.807217 3.519908 7 C 3.794864 2.512181 1.499521 2.485017 4.281849 8 H 2.811293 2.796680 2.136963 1.082312 2.237809 9 C 4.269994 2.950480 2.559632 3.710686 4.988688 10 C 3.762199 2.594330 2.939441 4.230031 4.675975 11 H 5.346636 4.037270 3.516647 4.525042 6.038741 12 H 4.548048 3.522787 3.996632 5.262855 5.512784 13 H 1.082596 2.137007 3.521140 4.113401 1.808081 14 H 4.112393 3.500458 2.127452 1.081482 3.866004 15 O 4.135666 3.280654 2.633146 3.126463 4.435395 16 S 3.971416 2.880900 2.595058 3.599015 4.587725 17 O 3.283114 2.305191 2.839127 4.072747 4.167561 18 H 4.709423 3.506378 2.222615 2.706588 5.034089 19 H 2.692252 2.224475 3.500892 4.693950 3.773378 6 7 8 9 10 6 C 0.000000 7 C 2.711709 0.000000 8 H 4.285182 3.491809 0.000000 9 C 2.432949 1.467402 4.631183 0.000000 10 C 1.511475 2.424537 4.946592 1.359242 0.000000 11 H 3.452619 2.241977 5.504003 1.098591 2.139747 12 H 2.267781 3.438365 5.946292 2.150260 1.083364 13 H 2.758102 4.645749 3.852130 4.892820 4.114348 14 H 4.659311 2.743847 1.811172 4.055839 4.848355 15 O 3.674868 2.525299 3.794268 3.676052 4.180623 16 S 2.683944 2.071754 4.363377 2.707692 3.021287 17 O 1.490218 2.674330 4.656243 2.712436 2.269967 18 H 3.815026 1.111901 3.784824 2.225352 3.418660 19 H 1.086923 3.796007 5.007316 3.411509 2.253334 11 12 13 14 15 11 H 0.000000 12 H 2.510282 0.000000 13 H 5.958426 4.711323 0.000000 14 H 4.672668 5.871008 5.193950 0.000000 15 O 4.428339 5.189068 4.914748 3.364183 0.000000 16 S 3.482262 3.941215 4.592883 4.010118 1.410222 17 O 3.641387 3.043428 3.603457 4.777581 2.708666 18 H 2.568079 4.354200 5.633101 2.510031 2.651246 19 H 4.351754 2.602107 2.492788 5.620412 4.479210 16 17 18 19 16 S 0.000000 17 O 1.536936 0.000000 18 H 2.591311 3.592495 0.000000 19 H 3.485042 2.029310 4.895372 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.375590 0.942394 -0.855686 2 6 0 1.226314 0.692646 -0.206090 3 6 0 0.964260 -0.482826 0.684881 4 6 0 1.889464 -1.391767 1.016836 5 1 0 3.252067 0.312393 -0.784197 6 6 0 0.003779 1.606455 -0.379499 7 6 0 -0.440917 -0.549413 1.204118 8 1 0 2.900161 -1.386074 0.629721 9 6 0 -1.129511 0.693586 1.570260 10 6 0 -0.871202 1.808124 0.836352 11 1 0 -1.881195 0.711503 2.371230 12 1 0 -1.337425 2.765696 1.034771 13 1 0 2.517922 1.803357 -1.496387 14 1 0 1.676420 -2.233573 1.661490 15 8 0 -0.534167 -1.996482 -0.863351 16 16 0 -1.206367 -0.766450 -0.708771 17 8 0 -0.885087 0.675979 -1.131084 18 1 0 -0.719165 -1.487616 1.732017 19 1 0 0.140446 2.426339 -1.079867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3083319 1.2185219 1.0026837 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 355.0283242488 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980625 -0.083028 0.073291 -0.161587 Ang= -22.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.267514730638E-03 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 1.0000 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 -0.006553644 -0.010733689 0.003266750 2 6 0.006689305 0.001061504 0.011294295 3 6 0.001268177 -0.001300132 0.018469479 4 6 -0.002000181 0.002030044 -0.001439052 5 1 -0.000994396 -0.000430441 -0.000547848 6 6 0.006045762 -0.023096589 -0.011710304 7 6 -0.027794637 0.006575649 -0.008902446 8 1 -0.000760559 -0.001555893 0.000732921 9 6 0.009728736 0.004395863 0.004307264 10 6 0.013317477 0.004160833 -0.002690857 11 1 0.006095690 0.003162431 -0.004706748 12 1 0.001546549 0.003908883 -0.002903174 13 1 0.000614456 -0.001051045 -0.000605952 14 1 0.000690170 0.000654341 0.000628043 15 8 0.011155789 0.006789152 -0.044138200 16 16 0.001946654 -0.041770375 0.015497377 17 8 -0.022051108 0.036294736 0.006217688 18 1 0.002104332 0.007221057 0.009516133 19 1 -0.001048572 0.003683671 0.007714630 ------------------------------------------------------------------- Cartesian Forces: Max 0.044138200 RMS 0.012501252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040844927 RMS 0.008110491 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.65D-03 DEPred=-1.59D-02 R= 4.18D-01 Trust test= 4.18D-01 RLast= 1.06D+00 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00669 0.01243 0.01338 0.01502 0.01828 Eigenvalues --- 0.02032 0.02272 0.02520 0.02814 0.02820 Eigenvalues --- 0.02865 0.02896 0.04097 0.04819 0.05408 Eigenvalues --- 0.08165 0.09067 0.09420 0.11212 0.11641 Eigenvalues --- 0.12692 0.14395 0.14908 0.15940 0.15999 Eigenvalues --- 0.16001 0.16005 0.16162 0.16262 0.17718 Eigenvalues --- 0.21402 0.24960 0.24994 0.29662 0.30781 Eigenvalues --- 0.32474 0.32909 0.35004 0.35317 0.35386 Eigenvalues --- 0.35393 0.35439 0.35491 0.35636 0.37752 Eigenvalues --- 0.43078 0.53750 0.56767 0.58665 0.72860 Eigenvalues --- 1.34950 RFO step: Lambda=-1.23783188D-02 EMin= 6.69138201D-03 Quartic linear search produced a step of -0.26802. Iteration 1 RMS(Cart)= 0.05777630 RMS(Int)= 0.00190580 Iteration 2 RMS(Cart)= 0.00204314 RMS(Int)= 0.00118330 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00118330 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53898 -0.01416 -0.00209 -0.00445 -0.00654 2.53244 R2 2.04425 -0.00066 0.00032 -0.00108 -0.00076 2.04349 R3 2.04581 -0.00133 -0.00084 -0.00019 -0.00102 2.04479 R4 2.83096 -0.01081 -0.00520 -0.00274 -0.00869 2.82227 R5 2.90287 -0.01109 -0.01964 0.01883 -0.00226 2.90061 R6 2.52996 -0.00201 0.00079 -0.00306 -0.00227 2.52768 R7 2.83368 -0.00663 -0.00782 0.00961 0.00263 2.83632 R8 2.04527 -0.00174 -0.00097 -0.00133 -0.00230 2.04297 R9 2.04370 -0.00064 -0.00072 -0.00005 -0.00077 2.04294 R10 2.85627 -0.01534 -0.04706 0.05155 0.00518 2.86145 R11 2.81610 0.01301 0.14541 0.00564 0.15065 2.96676 R12 2.05399 0.00594 0.00353 0.00694 0.01047 2.06446 R13 2.77299 -0.01350 -0.03056 0.03210 0.00144 2.77443 R14 3.91505 0.00299 0.06265 -0.04115 0.02164 3.93668 R15 2.10119 -0.01035 -0.00960 -0.00164 -0.01124 2.08994 R16 2.56860 -0.00723 0.01553 -0.00863 0.00764 2.57624 R17 2.07604 -0.00662 -0.00385 -0.00307 -0.00692 2.06912 R18 2.04726 -0.00295 0.00072 -0.00192 -0.00120 2.04606 R19 2.66493 0.04084 0.00822 0.02048 0.02870 2.69363 R20 2.90439 0.03382 -0.01756 0.04195 0.02470 2.92909 A1 2.15658 -0.00096 -0.00032 -0.00202 -0.00232 2.15426 A2 2.14889 0.00076 0.00185 -0.00059 0.00128 2.15016 A3 1.97767 0.00021 -0.00154 0.00256 0.00105 1.97872 A4 2.19325 -0.00143 -0.00764 0.00888 0.00159 2.19484 A5 2.11251 0.00086 0.00186 0.00423 0.00644 2.11895 A6 1.97653 0.00059 0.00593 -0.01301 -0.00776 1.96877 A7 2.16434 -0.00224 -0.00152 -0.00009 -0.00242 2.16192 A8 1.98745 0.00247 0.00270 -0.00247 0.00194 1.98939 A9 2.13127 -0.00023 -0.00138 0.00277 0.00057 2.13184 A10 2.15686 0.00002 0.00096 -0.00218 -0.00115 2.15571 A11 2.14138 0.00069 0.00372 -0.00337 0.00042 2.14180 A12 1.98369 -0.00066 -0.00436 0.00520 0.00090 1.98459 A13 2.03675 -0.00822 0.01416 -0.05880 -0.04478 1.99197 A14 1.73169 0.01150 -0.03252 0.09633 0.06471 1.79640 A15 2.00578 0.00361 0.00951 -0.01707 -0.00671 1.99907 A16 1.71502 0.00218 -0.00478 0.02591 0.02105 1.73607 A17 2.08343 -0.00178 0.00645 -0.02873 -0.02099 2.06244 A18 1.79364 -0.00262 -0.02973 0.05826 0.02812 1.82176 A19 2.08119 -0.01033 -0.00539 -0.02835 -0.03525 2.04594 A20 1.60196 0.00947 0.00301 0.03853 0.04317 1.64513 A21 2.02236 0.00169 -0.00050 0.00129 -0.00182 2.02054 A22 1.71706 0.00747 -0.00320 0.04670 0.04374 1.76080 A23 2.07014 0.00239 0.00699 -0.01684 -0.01033 2.05981 A24 1.83124 -0.00504 -0.00272 0.00313 0.00015 1.83139 A25 2.06085 0.00112 0.00533 -0.00739 -0.00294 2.05791 A26 2.11392 -0.00529 -0.00188 -0.01036 -0.01195 2.10197 A27 2.10635 0.00424 -0.00405 0.01994 0.01624 2.12260 A28 2.02077 0.00304 0.00762 -0.02002 -0.01227 2.00850 A29 2.11109 -0.00565 0.00105 -0.00640 -0.00529 2.10580 A30 2.14610 0.00261 -0.00962 0.02708 0.01740 2.16350 A31 1.58727 0.02406 0.07116 0.00160 0.06772 1.65499 A32 1.64903 -0.00648 0.00374 -0.00574 -0.00393 1.64510 A33 2.33067 -0.00275 -0.03644 0.04203 0.01125 2.34192 A34 2.17986 -0.00944 -0.01502 -0.02529 -0.03838 2.14148 D1 -0.01918 0.00090 0.00194 0.00879 0.01077 -0.00841 D2 -3.11233 0.00053 -0.00322 0.00632 0.00305 -3.10927 D3 3.13379 0.00015 -0.00419 0.01500 0.01085 -3.13854 D4 0.04064 -0.00022 -0.00935 0.01253 0.00314 0.04378 D5 0.08348 0.00044 0.03512 -0.07650 -0.04159 0.04188 D6 -3.07480 0.00074 0.02772 -0.06176 -0.03411 -3.10891 D7 -3.10329 0.00079 0.03989 -0.07383 -0.03413 -3.13742 D8 0.02162 0.00109 0.03248 -0.05910 -0.02664 -0.00502 D9 -2.53210 0.00661 -0.04983 0.14935 0.09944 -2.43266 D10 1.93319 0.00008 -0.02880 0.08276 0.05463 1.98782 D11 0.03423 -0.00438 0.02001 -0.03128 -0.01228 0.02195 D12 0.65233 0.00634 -0.05418 0.14665 0.09246 0.74479 D13 -1.16557 -0.00019 -0.03315 0.08006 0.04765 -1.11792 D14 -3.06453 -0.00465 0.01566 -0.03397 -0.01926 -3.08379 D15 -0.05599 0.00073 0.01066 -0.00932 0.00140 -0.05460 D16 -3.14033 -0.00042 -0.00097 -0.00169 -0.00260 3.14026 D17 3.10361 0.00038 0.01856 -0.02518 -0.00669 3.09692 D18 0.01927 -0.00077 0.00692 -0.01755 -0.01068 0.00859 D19 -0.65683 -0.00788 0.00041 -0.04134 -0.04069 -0.69752 D20 1.09960 0.00478 -0.00231 0.03085 0.02769 1.12729 D21 2.97661 0.00433 -0.00391 0.05459 0.05021 3.02682 D22 2.46843 -0.00760 -0.00685 -0.02695 -0.03338 2.43505 D23 -2.05832 0.00505 -0.00957 0.04524 0.03500 -2.02332 D24 -0.18131 0.00460 -0.01117 0.06898 0.05752 -0.12379 D25 -0.74216 -0.00786 0.04866 -0.14190 -0.09309 -0.83525 D26 2.50599 -0.00802 0.05781 -0.15018 -0.09256 2.41342 D27 1.08569 0.00431 0.01159 -0.03284 -0.02101 1.06468 D28 -1.94935 0.00415 0.02074 -0.04112 -0.02048 -1.96983 D29 3.00128 0.00194 -0.02504 0.04377 0.01851 3.01979 D30 -0.03376 0.00178 -0.01590 0.03549 0.01903 -0.01473 D31 0.88197 -0.00643 0.03263 -0.08736 -0.05437 0.82761 D32 -1.19347 -0.00136 0.02593 -0.05742 -0.03170 -1.22518 D33 2.94718 0.00060 0.02852 -0.05454 -0.02665 2.92053 D34 0.60914 0.00778 -0.00668 0.04969 0.04229 0.65143 D35 -2.60091 0.00909 -0.01507 0.08682 0.07099 -2.52992 D36 -1.08051 -0.00539 -0.00724 -0.01629 -0.02390 -1.10441 D37 1.99262 -0.00407 -0.01563 0.02084 0.00480 1.99742 D38 -3.03770 -0.00509 -0.00446 -0.04392 -0.04853 -3.08624 D39 0.03543 -0.00377 -0.01286 -0.00679 -0.01984 0.01559 D40 1.10774 0.00247 -0.00253 0.01334 0.00748 1.11522 D41 -1.22777 0.00288 0.01712 -0.02865 -0.01396 -1.24173 D42 -3.08264 -0.00536 -0.00785 -0.00264 -0.01221 -3.09485 D43 0.86504 -0.00495 0.01180 -0.04464 -0.03365 0.83139 D44 -0.94120 -0.00142 -0.00247 -0.00074 -0.00484 -0.94603 D45 3.00648 -0.00101 0.01718 -0.04274 -0.02627 2.98020 D46 0.10503 -0.00020 -0.01943 0.04357 0.02380 0.12882 D47 3.13770 -0.00059 -0.02783 0.04969 0.02164 -3.12384 D48 -2.96842 -0.00112 -0.01120 0.00784 -0.00409 -2.97251 D49 0.06426 -0.00151 -0.01960 0.01397 -0.00625 0.05801 D50 0.22985 0.00331 -0.03164 0.07119 0.03749 0.26734 D51 -1.43838 -0.02343 -0.11901 0.06728 -0.05618 -1.49456 Item Value Threshold Converged? Maximum Force 0.040845 0.000450 NO RMS Force 0.008110 0.000300 NO Maximum Displacement 0.232185 0.001800 NO RMS Displacement 0.058399 0.001200 NO Predicted change in Energy=-8.738208D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868567 2.036228 0.230638 2 6 0 1.126740 0.922087 0.296079 3 6 0 1.517607 -0.418888 -0.232588 4 6 0 2.698100 -0.679291 -0.805108 5 1 0 2.852234 2.071542 -0.217140 6 6 0 -0.282133 0.933830 0.905158 7 6 0 0.465407 -1.474590 -0.056200 8 1 0 3.455655 0.072043 -0.979378 9 6 0 -0.278761 -1.476310 1.209388 10 6 0 -0.594697 -0.272376 1.765516 11 1 0 -0.598118 -2.419948 1.663736 12 1 0 -1.125928 -0.159587 2.702199 13 1 0 1.544739 2.987928 0.630944 14 1 0 2.962144 -1.658078 -1.180584 15 8 0 -0.097651 -0.665815 -2.485149 16 16 0 -0.904504 -0.539811 -1.316861 17 8 0 -1.200493 0.616482 -0.327974 18 1 0 0.676103 -2.448355 -0.536321 19 1 0 -0.619421 1.914226 1.249448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340112 0.000000 3 C 2.522964 1.493480 0.000000 4 C 3.022406 2.499239 1.337592 0.000000 5 H 1.081366 2.135877 2.825546 2.817188 0.000000 6 C 2.509137 1.534939 2.522573 3.795913 3.518266 7 C 3.791698 2.511080 1.500914 2.485614 4.277604 8 H 2.800180 2.788048 2.134184 1.081094 2.223313 9 C 4.231653 2.926068 2.534635 3.681729 4.942202 10 C 3.708527 2.559167 2.911308 4.197166 4.615865 11 H 5.291107 4.001853 3.475138 4.471033 5.967924 12 H 4.460630 3.468998 3.958344 5.214833 5.415372 13 H 1.082055 2.134140 3.514658 4.103776 1.807914 14 H 4.103091 3.493779 2.126259 1.081076 3.853618 15 O 4.306107 3.428673 2.782816 3.261740 4.619396 16 S 4.089090 2.977361 2.656482 3.641443 4.705490 17 O 3.427369 2.428755 2.910182 4.135905 4.307445 18 H 4.703369 3.500835 2.217909 2.700057 5.026619 19 H 2.691272 2.223136 3.493815 4.685454 3.772005 6 7 8 9 10 6 C 0.000000 7 C 2.698798 0.000000 8 H 4.273782 3.490833 0.000000 9 C 2.429268 1.468164 4.597169 0.000000 10 C 1.514214 2.426477 4.904939 1.363287 0.000000 11 H 3.452987 2.232257 5.443267 1.094932 2.149986 12 H 2.266475 3.445337 5.882055 2.163316 1.082729 13 H 2.762602 4.642326 3.840198 4.856868 4.061283 14 H 4.646896 2.744377 1.810347 4.030940 4.821908 15 O 3.753276 2.621249 3.929093 3.786728 4.297675 16 S 2.737943 2.083203 4.415796 2.765958 3.109429 17 O 1.569940 2.687316 4.732913 2.755513 2.353669 18 H 3.799375 1.105951 3.778177 2.214528 3.412956 19 H 1.092464 3.790204 4.996755 3.407842 2.246812 11 12 13 14 15 11 H 0.000000 12 H 2.542876 0.000000 13 H 5.907929 4.618377 0.000000 14 H 4.620181 5.833851 5.184211 0.000000 15 O 4.532185 5.312457 5.075167 3.471142 0.000000 16 S 3.537336 4.043073 4.715685 4.027414 1.425407 17 O 3.680988 3.128864 3.752277 4.819556 2.741159 18 H 2.542577 4.355891 5.627629 2.503118 2.752104 19 H 4.353982 2.582196 2.493787 5.611954 4.569035 16 17 18 19 16 S 0.000000 17 O 1.550007 0.000000 18 H 2.598096 3.599756 0.000000 19 H 3.562235 2.123687 4.888708 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.534031 0.155808 -1.009428 2 6 0 1.393659 0.280540 -0.316685 3 6 0 0.845149 -0.718524 0.648451 4 6 0 1.464762 -1.858298 0.974249 5 1 0 3.189297 -0.700645 -0.929002 6 6 0 0.476697 1.498050 -0.498029 7 6 0 -0.476078 -0.329155 1.244684 8 1 0 2.396231 -2.179587 0.529386 9 6 0 -0.659181 1.081380 1.608510 10 6 0 -0.112556 2.026968 0.792658 11 1 0 -1.250403 1.354932 2.488568 12 1 0 -0.173999 3.092352 0.975641 13 1 0 2.894527 0.908972 -1.697636 14 1 0 1.050870 -2.568216 1.676699 15 8 0 -1.294264 -1.800397 -0.764536 16 16 0 -1.493119 -0.402134 -0.571916 17 8 0 -0.815107 0.873055 -1.134689 18 1 0 -0.963652 -1.095842 1.875233 19 1 0 0.823101 2.220290 -1.240896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3038215 1.1668296 0.9649208 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 352.3319602165 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986140 0.024746 -0.040228 0.159049 Ang= 19.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.872593460667E-02 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9997 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 -0.005261582 -0.007070839 0.002621831 2 6 -0.008267279 -0.001938300 0.003763659 3 6 -0.003229664 -0.002175742 0.012404310 4 6 -0.001098454 0.000998248 -0.002118677 5 1 -0.000095066 -0.000277455 0.000018501 6 6 -0.004045265 -0.027317093 -0.017545932 7 6 -0.023694332 0.009664993 -0.011151759 8 1 0.000007676 -0.001242344 0.000692482 9 6 0.007173380 0.009893653 0.003626502 10 6 0.008460483 0.004405149 -0.016305197 11 1 0.004172454 0.002856657 -0.003481621 12 1 0.001130636 0.002500700 -0.003439563 13 1 0.000351706 -0.000414599 -0.000907289 14 1 0.000843818 0.000463219 0.000280854 15 8 0.004459603 0.006939645 -0.022407649 16 16 0.011919648 -0.035070914 0.017569472 17 8 0.009354082 0.033150758 0.029748847 18 1 0.001394803 0.005392988 0.006505151 19 1 -0.003576646 -0.000758724 0.000126077 ------------------------------------------------------------------- Cartesian Forces: Max 0.035070914 RMS 0.011228016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026657749 RMS 0.006184604 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -8.46D-03 DEPred=-8.74D-03 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 2.4000D+00 1.0687D+00 Trust test= 9.68D-01 RLast= 3.56D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00637 0.01236 0.01303 0.01506 0.01829 Eigenvalues --- 0.02035 0.02292 0.02494 0.02815 0.02824 Eigenvalues --- 0.02865 0.02896 0.04344 0.05101 0.05531 Eigenvalues --- 0.07914 0.08786 0.09106 0.10524 0.11939 Eigenvalues --- 0.13317 0.13914 0.15708 0.15975 0.15999 Eigenvalues --- 0.16001 0.16011 0.16081 0.17342 0.19829 Eigenvalues --- 0.21123 0.24990 0.25018 0.29508 0.30745 Eigenvalues --- 0.32418 0.33022 0.35078 0.35329 0.35391 Eigenvalues --- 0.35394 0.35442 0.35502 0.35585 0.39056 Eigenvalues --- 0.43061 0.54769 0.56632 0.57507 0.75037 Eigenvalues --- 1.08391 RFO step: Lambda=-7.16935518D-03 EMin= 6.37294921D-03 Quartic linear search produced a step of 0.10953. Iteration 1 RMS(Cart)= 0.04315626 RMS(Int)= 0.00122114 Iteration 2 RMS(Cart)= 0.00156409 RMS(Int)= 0.00038530 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00038530 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53244 -0.00931 -0.00072 -0.00221 -0.00292 2.52952 R2 2.04349 -0.00010 -0.00008 0.00014 0.00005 2.04354 R3 2.04479 -0.00081 -0.00011 -0.00049 -0.00060 2.04419 R4 2.82227 -0.00903 -0.00095 -0.00407 -0.00481 2.81745 R5 2.90061 -0.01630 -0.00025 -0.00369 -0.00392 2.89670 R6 2.52768 0.00023 -0.00025 0.00082 0.00057 2.52825 R7 2.83632 -0.01028 0.00029 -0.00183 -0.00140 2.83491 R8 2.04297 -0.00097 -0.00025 -0.00085 -0.00111 2.04187 R9 2.04294 -0.00031 -0.00008 0.00004 -0.00004 2.04290 R10 2.86145 -0.02146 0.00057 0.01358 0.01384 2.87529 R11 2.96676 -0.02666 0.01650 -0.10976 -0.09336 2.87339 R12 2.06446 0.00046 0.00115 0.00350 0.00464 2.06910 R13 2.77443 -0.01304 0.00016 0.00529 0.00547 2.77990 R14 3.93668 -0.01439 0.00237 -0.02756 -0.02499 3.91169 R15 2.08994 -0.00731 -0.00123 -0.00552 -0.00675 2.08320 R16 2.57624 -0.01164 0.00084 0.00163 0.00216 2.57840 R17 2.06912 -0.00512 -0.00076 -0.00433 -0.00508 2.06404 R18 2.04606 -0.00327 -0.00013 -0.00258 -0.00271 2.04335 R19 2.69363 0.02028 0.00314 0.00931 0.01245 2.70608 R20 2.92909 0.02173 0.00271 0.02902 0.03176 2.96084 A1 2.15426 -0.00064 -0.00025 0.00071 0.00043 2.15468 A2 2.15016 0.00073 0.00014 0.00220 0.00232 2.15248 A3 1.97872 -0.00009 0.00011 -0.00304 -0.00295 1.97577 A4 2.19484 -0.00115 0.00017 0.00026 0.00058 2.19542 A5 2.11895 -0.00093 0.00070 0.00076 0.00161 2.12055 A6 1.96877 0.00211 -0.00085 0.00003 -0.00157 1.96720 A7 2.16192 0.00025 -0.00027 0.00156 0.00148 2.16340 A8 1.98939 -0.00103 0.00021 -0.00286 -0.00318 1.98621 A9 2.13184 0.00078 0.00006 0.00144 0.00170 2.13354 A10 2.15571 0.00024 -0.00013 0.00054 0.00041 2.15612 A11 2.14180 0.00076 0.00005 0.00252 0.00256 2.14436 A12 1.98459 -0.00095 0.00010 -0.00295 -0.00285 1.98174 A13 1.99197 -0.00449 -0.00490 -0.03066 -0.03669 1.95528 A14 1.79640 0.00584 0.00709 0.02794 0.03495 1.83135 A15 1.99907 0.00251 -0.00073 0.00069 -0.00140 1.99767 A16 1.73607 0.00199 0.00231 0.00674 0.00986 1.74592 A17 2.06244 -0.00029 -0.00230 -0.00824 -0.01155 2.05089 A18 1.82176 -0.00447 0.00308 0.01996 0.02298 1.84474 A19 2.04594 -0.00596 -0.00386 -0.02278 -0.02770 2.01824 A20 1.64513 0.00363 0.00473 0.01356 0.01860 1.66373 A21 2.02054 0.00037 -0.00020 0.00012 -0.00069 2.01985 A22 1.76080 0.00235 0.00479 0.02819 0.03367 1.79448 A23 2.05981 0.00189 -0.00113 -0.00733 -0.00955 2.05026 A24 1.83139 -0.00001 0.00002 0.00882 0.00876 1.84015 A25 2.05791 0.00014 -0.00032 -0.00439 -0.00502 2.05289 A26 2.10197 -0.00312 -0.00131 -0.00837 -0.00958 2.09239 A27 2.12260 0.00298 0.00178 0.01308 0.01496 2.13756 A28 2.00850 0.00400 -0.00134 -0.00504 -0.00702 2.00148 A29 2.10580 -0.00490 -0.00058 -0.00830 -0.00859 2.09721 A30 2.16350 0.00093 0.00191 0.01446 0.01665 2.18015 A31 1.65499 0.01392 0.00742 0.07339 0.08036 1.73535 A32 1.64510 -0.00488 -0.00043 -0.03137 -0.03185 1.61325 A33 2.34192 -0.00451 0.00123 0.01602 0.01645 2.35838 A34 2.14148 -0.00242 -0.00420 0.03497 0.03011 2.17159 D1 -0.00841 0.00047 0.00118 0.00563 0.00684 -0.00157 D2 -3.10927 -0.00053 0.00033 -0.02841 -0.02811 -3.13738 D3 -3.13854 0.00002 0.00119 0.02019 0.02141 -3.11713 D4 0.04378 -0.00098 0.00034 -0.01385 -0.01354 0.03024 D5 0.04188 -0.00031 -0.00456 -0.05946 -0.06395 -0.02206 D6 -3.10891 0.00007 -0.00374 -0.04216 -0.04587 3.12841 D7 -3.13742 0.00057 -0.00374 -0.02793 -0.03158 3.11419 D8 -0.00502 0.00095 -0.00292 -0.01063 -0.01351 -0.01853 D9 -2.43266 0.00252 0.01089 0.07715 0.08756 -2.34509 D10 1.98782 -0.00124 0.00598 0.06582 0.07226 2.06008 D11 0.02195 -0.00049 -0.00134 0.02541 0.02411 0.04607 D12 0.74479 0.00170 0.01013 0.04718 0.05679 0.80158 D13 -1.11792 -0.00206 0.00522 0.03586 0.04149 -1.07643 D14 -3.08379 -0.00131 -0.00211 -0.00456 -0.00666 -3.09044 D15 -0.05460 0.00095 0.00015 0.01175 0.01190 -0.04270 D16 3.14026 -0.00021 -0.00028 0.00914 0.00885 -3.13408 D17 3.09692 0.00055 -0.00073 -0.00690 -0.00763 3.08929 D18 0.00859 -0.00062 -0.00117 -0.00951 -0.01068 -0.00209 D19 -0.69752 -0.00300 -0.00446 -0.03554 -0.03974 -0.73726 D20 1.12729 0.00043 0.00303 -0.00061 0.00239 1.12968 D21 3.02682 0.00246 0.00550 0.01670 0.02226 3.04909 D22 2.43505 -0.00263 -0.00366 -0.01857 -0.02201 2.41304 D23 -2.02332 0.00080 0.00383 0.01635 0.02012 -2.00320 D24 -0.12379 0.00283 0.00630 0.03367 0.03999 -0.08380 D25 -0.83525 -0.00247 -0.01020 -0.04243 -0.05213 -0.88737 D26 2.41342 -0.00291 -0.01014 -0.05448 -0.06400 2.34942 D27 1.06468 0.00379 -0.00230 -0.01699 -0.01961 1.04507 D28 -1.96983 0.00335 -0.00224 -0.02903 -0.03149 -2.00132 D29 3.01979 -0.00042 0.00203 0.00807 0.00966 3.02945 D30 -0.01473 -0.00086 0.00208 -0.00397 -0.00222 -0.01695 D31 0.82761 -0.00158 -0.00595 -0.04778 -0.05450 0.77311 D32 -1.22518 0.00074 -0.00347 -0.02588 -0.02966 -1.25483 D33 2.92053 0.00186 -0.00292 -0.02684 -0.02976 2.89077 D34 0.65143 0.00420 0.00463 0.04121 0.04545 0.69688 D35 -2.52992 0.00401 0.00777 0.05047 0.05771 -2.47221 D36 -1.10441 0.00041 -0.00262 0.01634 0.01407 -1.09034 D37 1.99742 0.00022 0.00053 0.02560 0.02633 2.02375 D38 -3.08624 -0.00198 -0.00532 -0.00987 -0.01482 -3.10106 D39 0.01559 -0.00217 -0.00217 -0.00061 -0.00256 0.01303 D40 1.11522 -0.00075 0.00082 0.01768 0.01860 1.13382 D41 -1.24173 0.00216 -0.00153 -0.00653 -0.00781 -1.24954 D42 -3.09485 -0.00553 -0.00134 0.00299 0.00200 -3.09286 D43 0.83139 -0.00262 -0.00369 -0.02122 -0.02442 0.80697 D44 -0.94603 -0.00238 -0.00053 0.01091 0.01064 -0.93539 D45 2.98020 0.00052 -0.00288 -0.01330 -0.01577 2.96443 D46 0.12882 -0.00080 0.00261 0.00005 0.00266 0.13148 D47 -3.12384 -0.00074 0.00237 0.01091 0.01334 -3.11050 D48 -2.97251 -0.00046 -0.00045 -0.00881 -0.00933 -2.98184 D49 0.05801 -0.00040 -0.00068 0.00205 0.00135 0.05936 D50 0.26734 0.00069 0.00411 0.03702 0.04133 0.30867 D51 -1.49456 -0.01298 -0.00615 -0.03986 -0.04621 -1.54076 Item Value Threshold Converged? Maximum Force 0.026658 0.000450 NO RMS Force 0.006185 0.000300 NO Maximum Displacement 0.182203 0.001800 NO RMS Displacement 0.043441 0.001200 NO Predicted change in Energy=-3.821414D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.875092 2.023003 0.274645 2 6 0 1.113108 0.922534 0.284934 3 6 0 1.510017 -0.417669 -0.233909 4 6 0 2.691631 -0.677971 -0.804860 5 1 0 2.881316 2.047700 -0.120722 6 6 0 -0.310818 0.939618 0.852226 7 6 0 0.451196 -1.467842 -0.070975 8 1 0 3.450528 0.072099 -0.975059 9 6 0 -0.256838 -1.463117 1.218474 10 6 0 -0.578090 -0.252357 1.759331 11 1 0 -0.528468 -2.408318 1.693662 12 1 0 -1.071887 -0.111012 2.710847 13 1 0 1.554070 2.972032 0.682625 14 1 0 2.958559 -1.655567 -1.181336 15 8 0 -0.183252 -0.671862 -2.575057 16 16 0 -0.909485 -0.568076 -1.345249 17 8 0 -1.205534 0.583023 -0.324356 18 1 0 0.674783 -2.447290 -0.524771 19 1 0 -0.650337 1.922391 1.195353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338565 0.000000 3 C 2.519680 1.490932 0.000000 4 C 3.021147 2.498200 1.337891 0.000000 5 H 1.081394 2.134740 2.823351 2.816613 0.000000 6 C 2.507095 1.532866 2.517412 3.791732 3.516276 7 C 3.785886 2.505733 1.500172 2.486369 4.273990 8 H 2.801747 2.788253 2.134188 1.080508 2.226408 9 C 4.193921 2.905095 2.514788 3.661120 4.895640 10 C 3.660555 2.532660 2.891458 4.176996 4.559863 11 H 5.237110 3.971632 3.440005 4.427838 5.897009 12 H 4.378788 3.424540 3.928340 5.181284 5.320304 13 H 1.081738 2.133786 3.511701 4.102338 1.805918 14 H 4.101910 3.493171 2.127976 1.081054 3.852928 15 O 4.429434 3.521676 2.900474 3.376179 4.776124 16 S 4.134201 2.995046 2.666775 3.643093 4.765703 17 O 3.452912 2.421282 2.895477 4.124183 4.346159 18 H 4.697162 3.493346 2.213951 2.697519 5.023642 19 H 2.689910 2.222232 3.490817 4.683107 3.770986 6 7 8 9 10 6 C 0.000000 7 C 2.688649 0.000000 8 H 4.270748 3.490671 0.000000 9 C 2.431087 1.471058 4.573078 0.000000 10 C 1.521538 2.426283 4.879746 1.364429 0.000000 11 H 3.458910 2.226697 5.395086 1.092242 2.157531 12 H 2.266610 3.449536 5.837094 2.172480 1.081294 13 H 2.763562 4.636456 3.841104 4.820483 4.012740 14 H 4.643187 2.748638 1.808152 4.016827 4.808784 15 O 3.789382 2.703061 4.039534 3.875871 4.372505 16 S 2.731381 2.069977 4.422282 2.792798 3.138139 17 O 1.520534 2.648586 4.728993 2.732588 2.330943 18 H 3.786645 1.102380 3.775558 2.208035 3.406544 19 H 1.094921 3.782941 4.995134 3.408378 2.247848 11 12 13 14 15 11 H 0.000000 12 H 2.570522 0.000000 13 H 5.857245 4.529292 0.000000 14 H 4.581659 5.811990 5.182819 0.000000 15 O 4.621300 5.389342 5.187364 3.575068 0.000000 16 S 3.573043 4.084996 4.765893 4.021351 1.431997 17 O 3.671367 3.116409 3.786395 4.804724 2.772265 18 H 2.524040 4.356407 5.621387 2.504702 2.844651 19 H 4.360987 2.570828 2.494803 5.610220 4.600469 16 17 18 19 16 S 0.000000 17 O 1.566811 0.000000 18 H 2.591242 3.571912 0.000000 19 H 3.567106 2.100397 4.879435 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.526496 -0.199089 -1.057560 2 6 0 1.409375 0.073133 -0.372218 3 6 0 0.762320 -0.820230 0.630828 4 6 0 1.218983 -2.035640 0.953614 5 1 0 3.084911 -1.118463 -0.946493 6 6 0 0.649754 1.389893 -0.569191 7 6 0 -0.473153 -0.238490 1.251875 8 1 0 2.078709 -2.493843 0.486259 9 6 0 -0.392314 1.184093 1.617571 10 6 0 0.252156 2.023113 0.755961 11 1 0 -0.862283 1.536895 2.538251 12 1 0 0.404141 3.081058 0.919821 13 1 0 2.974393 0.489196 -1.761698 14 1 0 0.731598 -2.671802 1.679170 15 8 0 -1.662248 -1.606806 -0.753194 16 16 0 -1.570338 -0.199839 -0.502974 17 8 0 -0.719230 0.978604 -1.087598 18 1 0 -1.028132 -0.907183 1.930174 19 1 0 1.072186 2.046485 -1.336843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3152561 1.1449716 0.9500892 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 351.8153218565 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997027 0.005381 -0.018293 0.074655 Ang= 8.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.140711976465E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9996 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 -0.003746938 -0.005712317 0.002504971 2 6 -0.005427468 -0.000731862 0.003810040 3 6 -0.002161277 -0.001663810 0.007087774 4 6 -0.001476707 0.000772638 -0.001838581 5 1 -0.000178555 -0.000157596 -0.000434524 6 6 0.000904101 -0.027258603 -0.007829551 7 6 -0.019984763 0.009722017 -0.015404846 8 1 0.000222590 -0.000913115 0.000736452 9 6 0.002952829 0.014016999 0.004980818 10 6 0.007920589 -0.000788613 -0.016047952 11 1 0.003123858 0.002791405 -0.002476797 12 1 0.000759474 0.001137400 -0.003218449 13 1 -0.000019112 -0.000170601 -0.001233129 14 1 0.000724487 0.000392654 0.000473772 15 8 0.003468531 0.006449910 -0.010149585 16 16 0.012870807 -0.033454859 0.018087957 17 8 0.002277687 0.032694933 0.016406333 18 1 0.001417632 0.003665717 0.005022589 19 1 -0.003647765 -0.000792297 -0.000477291 ------------------------------------------------------------------- Cartesian Forces: Max 0.033454859 RMS 0.009783130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019384586 RMS 0.004886309 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -5.35D-03 DEPred=-3.82D-03 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 2.4000D+00 8.6619D-01 Trust test= 1.40D+00 RLast= 2.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00659 0.01242 0.01352 0.01497 0.01772 Eigenvalues --- 0.01904 0.02105 0.02346 0.02812 0.02820 Eigenvalues --- 0.02847 0.02882 0.04260 0.05409 0.05558 Eigenvalues --- 0.07844 0.08120 0.08967 0.10793 0.12381 Eigenvalues --- 0.13288 0.14012 0.15716 0.15993 0.16000 Eigenvalues --- 0.16004 0.16029 0.16046 0.17200 0.20809 Eigenvalues --- 0.22395 0.25010 0.25123 0.29254 0.30718 Eigenvalues --- 0.32316 0.33026 0.35054 0.35261 0.35390 Eigenvalues --- 0.35394 0.35444 0.35498 0.35523 0.39049 Eigenvalues --- 0.42767 0.51916 0.56087 0.57069 0.70885 Eigenvalues --- 0.82274 RFO step: Lambda=-1.01750542D-02 EMin= 6.58943915D-03 Quartic linear search produced a step of 0.85432. Iteration 1 RMS(Cart)= 0.07447170 RMS(Int)= 0.00427152 Iteration 2 RMS(Cart)= 0.00580261 RMS(Int)= 0.00235312 Iteration 3 RMS(Cart)= 0.00002474 RMS(Int)= 0.00235307 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00235307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52952 -0.00722 -0.00250 -0.00357 -0.00607 2.52345 R2 2.04354 -0.00001 0.00004 0.00023 0.00028 2.04381 R3 2.04419 -0.00061 -0.00051 0.00028 -0.00023 2.04395 R4 2.81745 -0.00748 -0.00411 -0.00456 -0.00762 2.80983 R5 2.89670 -0.01164 -0.00335 0.00224 -0.00051 2.89619 R6 2.52825 -0.00025 0.00048 -0.00245 -0.00196 2.52629 R7 2.83491 -0.00818 -0.00120 0.00883 0.00783 2.84275 R8 2.04187 -0.00059 -0.00094 -0.00105 -0.00199 2.03987 R9 2.04290 -0.00034 -0.00004 0.00013 0.00009 2.04299 R10 2.87529 -0.01772 0.01182 0.02945 0.04112 2.91641 R11 2.87339 -0.01691 -0.07976 0.00031 -0.07912 2.79427 R12 2.06910 0.00027 0.00397 0.00461 0.00858 2.07768 R13 2.77990 -0.00888 0.00467 0.03614 0.04127 2.82117 R14 3.91169 -0.01938 -0.02135 -0.16673 -0.18909 3.72260 R15 2.08320 -0.00504 -0.00577 0.00013 -0.00564 2.07756 R16 2.57840 -0.01462 0.00184 -0.02402 -0.02193 2.55647 R17 2.06404 -0.00427 -0.00434 -0.00979 -0.01414 2.04990 R18 2.04335 -0.00303 -0.00232 -0.00744 -0.00976 2.03359 R19 2.70608 0.01001 0.01064 0.02840 0.03904 2.74512 R20 2.96084 0.01631 0.02713 0.07353 0.09938 3.06023 A1 2.15468 -0.00051 0.00036 -0.00335 -0.00301 2.15167 A2 2.15248 0.00050 0.00198 -0.00086 0.00109 2.15357 A3 1.97577 0.00003 -0.00252 0.00451 0.00197 1.97773 A4 2.19542 -0.00112 0.00049 0.00120 0.00252 2.19794 A5 2.12055 -0.00054 0.00137 0.00100 0.00322 2.12377 A6 1.96720 0.00166 -0.00134 -0.00225 -0.00580 1.96140 A7 2.16340 0.00056 0.00127 0.00671 0.00925 2.17265 A8 1.98621 -0.00157 -0.00271 -0.01173 -0.01713 1.96909 A9 2.13354 0.00101 0.00145 0.00505 0.00773 2.14127 A10 2.15612 0.00021 0.00035 -0.00329 -0.00302 2.15310 A11 2.14436 0.00059 0.00219 -0.00120 0.00090 2.14526 A12 1.98174 -0.00074 -0.00243 0.00539 0.00287 1.98460 A13 1.95528 -0.00382 -0.03135 -0.05665 -0.09613 1.85915 A14 1.83135 0.00571 0.02986 0.06872 0.10087 1.93222 A15 1.99767 0.00134 -0.00120 -0.00248 -0.01089 1.98678 A16 1.74592 0.00215 0.00842 0.05312 0.06685 1.81277 A17 2.05089 0.00058 -0.00987 -0.02732 -0.04173 2.00916 A18 1.84474 -0.00515 0.01963 -0.00661 0.01163 1.85637 A19 2.01824 -0.00471 -0.02366 -0.05129 -0.08313 1.93511 A20 1.66373 0.00358 0.01589 0.05992 0.07848 1.74221 A21 2.01985 -0.00052 -0.00059 -0.00974 -0.01743 2.00242 A22 1.79448 0.00057 0.02877 0.03899 0.07136 1.86583 A23 2.05026 0.00215 -0.00816 -0.02432 -0.03934 2.01093 A24 1.84015 0.00036 0.00749 0.03365 0.04092 1.88108 A25 2.05289 0.00077 -0.00429 -0.01073 -0.01683 2.03606 A26 2.09239 -0.00222 -0.00819 -0.01466 -0.02199 2.07040 A27 2.13756 0.00146 0.01278 0.02538 0.03903 2.17659 A28 2.00148 0.00373 -0.00600 -0.00481 -0.01302 1.98846 A29 2.09721 -0.00351 -0.00734 -0.01861 -0.02495 2.07226 A30 2.18015 -0.00017 0.01423 0.02336 0.03875 2.21891 A31 1.73535 0.00359 0.06865 -0.00358 0.06731 1.80265 A32 1.61325 0.00124 -0.02721 0.06396 0.03466 1.64791 A33 2.35838 -0.00494 0.01406 -0.04957 -0.03982 2.31856 A34 2.17159 -0.00807 0.02572 -0.09462 -0.06992 2.10168 D1 -0.00157 0.00064 0.00584 -0.00258 0.00372 0.00215 D2 -3.13738 0.00007 -0.02401 0.00796 -0.01651 3.12929 D3 -3.11713 -0.00062 0.01829 -0.01763 0.00112 -3.11601 D4 0.03024 -0.00119 -0.01157 -0.00709 -0.01911 0.01113 D5 -0.02206 -0.00004 -0.05463 0.00088 -0.05359 -0.07565 D6 3.12841 -0.00025 -0.03919 -0.00274 -0.04249 3.08591 D7 3.11419 0.00049 -0.02698 -0.00884 -0.03494 3.07924 D8 -0.01853 0.00028 -0.01154 -0.01247 -0.02385 -0.04238 D9 -2.34509 0.00169 0.07481 0.07237 0.14410 -2.20099 D10 2.06008 -0.00214 0.06173 -0.00076 0.06223 2.12232 D11 0.04607 -0.00018 0.02060 -0.03478 -0.01381 0.03225 D12 0.80158 0.00119 0.04852 0.08163 0.12636 0.92794 D13 -1.07643 -0.00264 0.03545 0.00849 0.04450 -1.03193 D14 -3.09044 -0.00068 -0.00569 -0.02553 -0.03155 -3.12199 D15 -0.04270 0.00069 0.01017 0.01674 0.02662 -0.01608 D16 -3.13408 -0.00064 0.00756 -0.00685 0.00042 -3.13365 D17 3.08929 0.00091 -0.00651 0.02058 0.01435 3.10365 D18 -0.00209 -0.00042 -0.00912 -0.00301 -0.01184 -0.01393 D19 -0.73726 -0.00115 -0.03395 -0.07537 -0.10552 -0.84278 D20 1.12968 0.00025 0.00204 -0.01184 -0.00988 1.11980 D21 3.04909 0.00248 0.01902 0.05671 0.07593 3.12502 D22 2.41304 -0.00135 -0.01881 -0.07894 -0.09467 2.31836 D23 -2.00320 0.00005 0.01719 -0.01541 0.00097 -2.00224 D24 -0.08380 0.00227 0.03416 0.05314 0.08678 0.00299 D25 -0.88737 -0.00183 -0.04453 -0.06988 -0.11023 -0.99760 D26 2.34942 -0.00235 -0.05468 -0.07058 -0.12130 2.22812 D27 1.04507 0.00440 -0.01675 0.01504 -0.00163 1.04344 D28 -2.00132 0.00388 -0.02690 0.01434 -0.01270 -2.01401 D29 3.02945 -0.00017 0.00825 0.02989 0.03612 3.06557 D30 -0.01695 -0.00069 -0.00189 0.02920 0.02506 0.00811 D31 0.77311 0.00158 -0.04656 0.03264 -0.01404 0.75907 D32 -1.25483 0.00303 -0.02534 0.05118 0.02455 -1.23028 D33 2.89077 0.00343 -0.02542 0.06036 0.03497 2.92573 D34 0.69688 0.00301 0.03883 0.09348 0.12853 0.82541 D35 -2.47221 0.00321 0.04930 0.09367 0.13924 -2.33297 D36 -1.09034 0.00014 0.01202 0.02025 0.03324 -1.05710 D37 2.02375 0.00034 0.02250 0.02044 0.04395 2.06770 D38 -3.10106 -0.00176 -0.01266 -0.03569 -0.04566 3.13647 D39 0.01303 -0.00156 -0.00219 -0.03550 -0.03494 -0.02191 D40 1.13382 -0.00244 0.01589 -0.00629 0.01119 1.14501 D41 -1.24954 0.00149 -0.00667 0.02785 0.02137 -1.22818 D42 -3.09286 -0.00616 0.00170 -0.03300 -0.02942 -3.12228 D43 0.80697 -0.00223 -0.02086 0.00114 -0.01925 0.78772 D44 -0.93539 -0.00329 0.00909 -0.02638 -0.01557 -0.95096 D45 2.96443 0.00065 -0.01347 0.00776 -0.00540 2.95904 D46 0.13148 -0.00038 0.00227 -0.01548 -0.01295 0.11854 D47 -3.11050 -0.00002 0.01140 -0.01748 -0.00511 -3.11562 D48 -2.98184 -0.00052 -0.00797 -0.01498 -0.02328 -3.00512 D49 0.05936 -0.00016 0.00115 -0.01698 -0.01545 0.04391 D50 0.30867 -0.00188 0.03531 -0.04384 -0.00879 0.29987 D51 -1.54076 -0.00678 -0.03948 -0.08979 -0.12644 -1.66720 Item Value Threshold Converged? Maximum Force 0.019385 0.000450 NO RMS Force 0.004886 0.000300 NO Maximum Displacement 0.315642 0.001800 NO RMS Displacement 0.077704 0.001200 NO Predicted change in Energy=-7.757625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.875837 1.996338 0.354779 2 6 0 1.091190 0.919143 0.270225 3 6 0 1.491733 -0.413084 -0.254757 4 6 0 2.684069 -0.686971 -0.793734 5 1 0 2.909861 2.003756 0.037815 6 6 0 -0.365666 0.945179 0.745356 7 6 0 0.395705 -1.437484 -0.143882 8 1 0 3.466095 0.048024 -0.909661 9 6 0 -0.201440 -1.431629 1.224378 10 6 0 -0.523574 -0.223490 1.740871 11 1 0 -0.361438 -2.380231 1.725636 12 1 0 -0.939219 -0.022438 2.712917 13 1 0 1.547314 2.941286 0.765918 14 1 0 2.946117 -1.664281 -1.174495 15 8 0 -0.291606 -0.705843 -2.653500 16 16 0 -0.936607 -0.636398 -1.353746 17 8 0 -1.282636 0.594951 -0.360515 18 1 0 0.653001 -2.430868 -0.538415 19 1 0 -0.693147 1.925358 1.120613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335354 0.000000 3 C 2.514833 1.486899 0.000000 4 C 3.028608 2.499774 1.336852 0.000000 5 H 1.081540 2.130250 2.817410 2.825325 0.000000 6 C 2.506356 1.532598 2.508990 3.785973 3.514297 7 C 3.772345 2.491761 1.504316 2.494431 4.265692 8 H 2.814899 2.791264 2.130640 1.079455 2.243210 9 C 4.101492 2.847354 2.468220 3.599090 4.784349 10 C 3.550501 2.464928 2.842524 4.114366 4.432776 11 H 5.102843 3.887701 3.350502 4.299938 5.724463 12 H 4.190562 3.312987 3.856063 5.085904 5.106570 13 H 1.081614 2.131390 3.506660 4.109619 1.807106 14 H 4.109052 3.493143 2.127591 1.081103 3.863354 15 O 4.587955 3.619513 3.003327 3.509092 4.983422 16 S 4.214285 3.028028 2.674787 3.664078 4.868488 17 O 3.528666 2.477496 2.953716 4.191151 4.440769 18 H 4.679025 3.473972 2.203494 2.689164 5.009126 19 H 2.681645 2.217992 3.483339 4.679164 3.763014 6 7 8 9 10 6 C 0.000000 7 C 2.654715 0.000000 8 H 4.269234 3.495776 0.000000 9 C 2.430153 1.492900 4.493808 0.000000 10 C 1.543299 2.423046 4.797552 1.352825 0.000000 11 H 3.466889 2.226462 5.243207 1.084761 2.162881 12 H 2.266395 3.456252 5.703931 2.178506 1.076130 13 H 2.764844 4.618178 3.854899 4.731883 3.905755 14 H 4.632819 2.760109 1.809006 3.964320 4.755417 15 O 3.779362 2.702939 4.210654 3.946242 4.426847 16 S 2.689532 1.969915 4.477660 2.796352 3.149245 17 O 1.478663 2.644721 4.811563 2.790680 2.379464 18 H 3.752791 1.099395 3.767789 2.199088 3.384080 19 H 1.099461 3.754098 4.994566 3.394393 2.242994 11 12 13 14 15 11 H 0.000000 12 H 2.620638 0.000000 13 H 5.734365 4.330972 0.000000 14 H 4.456822 5.736154 5.189711 0.000000 15 O 4.688846 5.448383 5.326875 3.686313 0.000000 16 S 3.585298 4.112749 4.843827 4.020475 1.452656 17 O 3.748645 3.153584 3.844835 4.863028 2.816378 18 H 2.481446 4.348202 5.600100 2.500127 2.888179 19 H 4.360525 2.527824 2.485475 5.603327 4.618266 16 17 18 19 16 S 0.000000 17 O 1.619402 0.000000 18 H 2.532142 3.596376 0.000000 19 H 3.569918 2.076348 4.851927 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.509817 -0.321415 -1.119410 2 6 0 1.398122 -0.032009 -0.438566 3 6 0 0.716538 -0.922056 0.538228 4 6 0 1.088251 -2.178127 0.805229 5 1 0 3.036502 -1.261216 -1.023993 6 6 0 0.689855 1.318609 -0.590373 7 6 0 -0.471727 -0.270308 1.191082 8 1 0 1.918023 -2.667850 0.318533 9 6 0 -0.123781 1.093624 1.688448 10 6 0 0.544047 1.900003 0.831771 11 1 0 -0.431045 1.375678 2.689817 12 1 0 0.895235 2.899551 1.020524 13 1 0 2.984531 0.367713 -1.804712 14 1 0 0.569231 -2.805847 1.516123 15 8 0 -1.939470 -1.389321 -0.783613 16 16 0 -1.629413 -0.027517 -0.384158 17 8 0 -0.705826 1.129419 -1.040624 18 1 0 -1.009482 -0.907215 1.907907 19 1 0 1.163257 1.988749 -1.322231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3480762 1.1116778 0.9331215 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 351.2065327931 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998135 -0.026987 -0.026198 0.048074 Ang= -7.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.219746995185E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9994 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 -0.001625666 -0.002932615 0.001708111 2 6 -0.007616873 0.000860779 -0.003927924 3 6 -0.000437242 0.000244118 0.000128204 4 6 -0.001525468 -0.000084226 0.000068461 5 1 0.000110989 0.000162760 -0.000065942 6 6 0.003726576 -0.021723025 0.009736832 7 6 -0.009599093 0.007311531 -0.003464239 8 1 0.000684816 -0.000412830 0.000013697 9 6 -0.000941330 0.010134449 -0.003340485 10 6 -0.000912558 0.004229560 -0.019883275 11 1 0.001877573 0.001249140 0.000097634 12 1 0.000408159 -0.000652993 -0.000529040 13 1 0.000096782 0.000131449 -0.001308909 14 1 0.000673894 0.000513874 -0.000054678 15 8 0.000194296 0.008373243 0.007751208 16 16 0.004326087 -0.028347005 0.003931391 17 8 0.013852590 0.020951513 0.010135274 18 1 0.000644974 0.000501167 0.001236835 19 1 -0.003938505 -0.000510890 -0.002233153 ------------------------------------------------------------------- Cartesian Forces: Max 0.028347005 RMS 0.007364642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018034524 RMS 0.003840539 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -7.90D-03 DEPred=-7.76D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-01 DXNew= 2.4000D+00 1.6446D+00 Trust test= 1.02D+00 RLast= 5.48D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00687 0.01260 0.01354 0.01519 0.01837 Eigenvalues --- 0.01993 0.02361 0.02778 0.02818 0.02843 Eigenvalues --- 0.02873 0.03202 0.03995 0.05324 0.06318 Eigenvalues --- 0.07165 0.07494 0.08705 0.10637 0.11709 Eigenvalues --- 0.12390 0.14144 0.15709 0.15989 0.16000 Eigenvalues --- 0.16004 0.16029 0.16044 0.17075 0.20298 Eigenvalues --- 0.22311 0.24984 0.25044 0.29230 0.30808 Eigenvalues --- 0.32311 0.33103 0.34926 0.35311 0.35390 Eigenvalues --- 0.35394 0.35451 0.35499 0.35510 0.39108 Eigenvalues --- 0.42177 0.45820 0.56178 0.57008 0.63248 Eigenvalues --- 0.84436 RFO step: Lambda=-7.39423035D-03 EMin= 6.87125856D-03 Quartic linear search produced a step of 0.16392. Iteration 1 RMS(Cart)= 0.02914913 RMS(Int)= 0.00160666 Iteration 2 RMS(Cart)= 0.00163095 RMS(Int)= 0.00057522 Iteration 3 RMS(Cart)= 0.00000533 RMS(Int)= 0.00057520 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52345 -0.00294 -0.00099 -0.00282 -0.00382 2.51964 R2 2.04381 0.00013 0.00005 0.00110 0.00114 2.04496 R3 2.04395 -0.00041 -0.00004 -0.00130 -0.00134 2.04261 R4 2.80983 -0.00369 -0.00125 -0.00966 -0.01070 2.79914 R5 2.89619 -0.00735 -0.00008 -0.02336 -0.02343 2.87276 R6 2.52629 -0.00016 -0.00032 0.00074 0.00042 2.52671 R7 2.84275 -0.00320 0.00128 -0.00167 -0.00024 2.84251 R8 2.03987 0.00021 -0.00033 0.00021 -0.00011 2.03976 R9 2.04299 -0.00028 0.00002 -0.00083 -0.00081 2.04217 R10 2.91641 -0.01803 0.00674 -0.05399 -0.04709 2.86932 R11 2.79427 -0.01661 -0.01297 -0.01056 -0.02358 2.77069 R12 2.07768 -0.00004 0.00141 0.00723 0.00863 2.08631 R13 2.82117 -0.00798 0.00677 -0.02689 -0.02021 2.80097 R14 3.72260 -0.01579 -0.03100 -0.06826 -0.09941 3.62319 R15 2.07756 -0.00075 -0.00092 -0.00590 -0.00682 2.07074 R16 2.55647 -0.00831 -0.00359 -0.00739 -0.01090 2.54557 R17 2.04990 -0.00132 -0.00232 -0.00764 -0.00995 2.03995 R18 2.03359 -0.00076 -0.00160 -0.00155 -0.00315 2.03044 R19 2.74512 -0.00725 0.00640 0.00193 0.00833 2.75345 R20 3.06023 0.00746 0.01629 0.03396 0.05000 3.11022 A1 2.15167 -0.00004 -0.00049 0.00103 0.00048 2.15215 A2 2.15357 0.00041 0.00018 0.00401 0.00413 2.15771 A3 1.97773 -0.00034 0.00032 -0.00468 -0.00441 1.97332 A4 2.19794 -0.00097 0.00041 -0.00923 -0.00870 2.18923 A5 2.12377 -0.00012 0.00053 0.00372 0.00437 2.12814 A6 1.96140 0.00108 -0.00095 0.00527 0.00381 1.96522 A7 2.17265 0.00090 0.00152 0.00258 0.00423 2.17688 A8 1.96909 -0.00191 -0.00281 -0.00424 -0.00732 1.96176 A9 2.14127 0.00102 0.00127 0.00170 0.00311 2.14437 A10 2.15310 0.00039 -0.00050 0.00225 0.00172 2.15482 A11 2.14526 0.00063 0.00015 0.00710 0.00722 2.15249 A12 1.98460 -0.00101 0.00047 -0.00924 -0.00880 1.97581 A13 1.85915 0.00223 -0.01576 0.02371 0.00660 1.86575 A14 1.93222 0.00004 0.01653 -0.03182 -0.01547 1.91675 A15 1.98678 0.00038 -0.00178 0.02415 0.02115 2.00793 A16 1.81277 -0.00132 0.01096 -0.00069 0.01141 1.82418 A17 2.00916 0.00127 -0.00684 0.01132 0.00351 2.01267 A18 1.85637 -0.00281 0.00191 -0.03189 -0.02980 1.82657 A19 1.93511 -0.00029 -0.01363 -0.00683 -0.02218 1.91293 A20 1.74221 0.00187 0.01286 0.02297 0.03666 1.77887 A21 2.00242 -0.00129 -0.00286 -0.01226 -0.01732 1.98510 A22 1.86583 -0.00307 0.01170 -0.00267 0.00915 1.87498 A23 2.01093 0.00204 -0.00645 -0.00650 -0.01447 1.99646 A24 1.88108 0.00052 0.00671 0.01139 0.01849 1.89957 A25 2.03606 0.00082 -0.00276 0.00351 0.00011 2.03618 A26 2.07040 -0.00046 -0.00360 -0.00734 -0.01065 2.05975 A27 2.17659 -0.00035 0.00640 0.00397 0.01066 2.18724 A28 1.98846 0.00293 -0.00213 0.00903 0.00627 1.99473 A29 2.07226 -0.00084 -0.00409 -0.00133 -0.00546 2.06680 A30 2.21891 -0.00193 0.00635 -0.00464 0.00166 2.22056 A31 1.80265 -0.00059 0.01103 0.05451 0.06702 1.86967 A32 1.64791 -0.00088 0.00568 -0.00150 0.00302 1.65094 A33 2.31856 -0.00686 -0.00653 -0.11561 -0.12202 2.19654 A34 2.10168 -0.00060 -0.01146 0.00907 -0.00412 2.09755 D1 0.00215 0.00071 0.00061 0.00438 0.00495 0.00710 D2 3.12929 -0.00057 -0.00271 -0.01794 -0.02061 3.10868 D3 -3.11601 -0.00039 0.00018 -0.01508 -0.01493 -3.13094 D4 0.01113 -0.00166 -0.00313 -0.03740 -0.04049 -0.02937 D5 -0.07565 0.00048 -0.00878 -0.00244 -0.01122 -0.08686 D6 3.08591 -0.00013 -0.00697 -0.00476 -0.01176 3.07415 D7 3.07924 0.00166 -0.00573 0.01810 0.01226 3.09151 D8 -0.04238 0.00106 -0.00391 0.01577 0.01172 -0.03066 D9 -2.20099 -0.00164 0.02362 -0.00750 0.01565 -2.18535 D10 2.12232 -0.00129 0.01020 -0.00414 0.00626 2.12858 D11 0.03225 0.00206 -0.00226 0.04351 0.04158 0.07384 D12 0.92794 -0.00277 0.02071 -0.02716 -0.00701 0.92094 D13 -1.03193 -0.00242 0.00729 -0.02379 -0.01640 -1.04833 D14 -3.12199 0.00093 -0.00517 0.02385 0.01893 -3.10307 D15 -0.01608 -0.00001 0.00436 0.01195 0.01630 0.00023 D16 -3.13365 -0.00037 0.00007 0.00590 0.00596 -3.12770 D17 3.10365 0.00063 0.00235 0.01443 0.01679 3.12044 D18 -0.01393 0.00026 -0.00194 0.00838 0.00645 -0.00748 D19 -0.84278 0.00282 -0.01730 -0.00371 -0.02001 -0.86280 D20 1.11980 0.00017 -0.00162 0.00205 -0.00012 1.11968 D21 3.12502 0.00136 0.01245 0.02396 0.03597 -3.12220 D22 2.31836 0.00223 -0.01552 -0.00600 -0.02056 2.29780 D23 -2.00224 -0.00042 0.00016 -0.00025 -0.00067 -2.00291 D24 0.00299 0.00077 0.01423 0.02166 0.03542 0.03840 D25 -0.99760 0.00273 -0.01807 0.04645 0.02904 -0.96857 D26 2.22812 0.00092 -0.01988 0.01063 -0.00864 2.21948 D27 1.04344 0.00311 -0.00027 0.02041 0.01969 1.06314 D28 -2.01401 0.00130 -0.00208 -0.01541 -0.01799 -2.03200 D29 3.06557 -0.00051 0.00592 -0.01304 -0.00742 3.05815 D30 0.00811 -0.00232 0.00411 -0.04886 -0.04509 -0.03698 D31 0.75907 0.00495 -0.00230 0.07850 0.07602 0.83509 D32 -1.23028 0.00305 0.00402 0.06541 0.06935 -1.16093 D33 2.92573 0.00359 0.00573 0.06788 0.07381 2.99955 D34 0.82541 -0.00041 0.02107 0.02771 0.04803 0.87344 D35 -2.33297 0.00037 0.02282 0.03631 0.05818 -2.27479 D36 -1.05710 -0.00092 0.00545 0.00547 0.01108 -1.04602 D37 2.06770 -0.00014 0.00720 0.01407 0.02123 2.08894 D38 3.13647 -0.00064 -0.00748 -0.00303 -0.00983 3.12664 D39 -0.02191 0.00013 -0.00573 0.00557 0.00032 -0.02159 D40 1.14501 -0.00555 0.00184 -0.06090 -0.05885 1.08616 D41 -1.22818 0.00249 0.00350 0.04605 0.04958 -1.17860 D42 -3.12228 -0.00612 -0.00482 -0.05968 -0.06424 3.09667 D43 0.78772 0.00192 -0.00316 0.04727 0.04419 0.83191 D44 -0.95096 -0.00518 -0.00255 -0.06240 -0.06507 -1.01603 D45 2.95904 0.00285 -0.00088 0.04455 0.04336 3.00239 D46 0.11854 -0.00159 -0.00212 -0.04953 -0.05204 0.06650 D47 -3.11562 0.00050 -0.00084 -0.00984 -0.01079 -3.12641 D48 -3.00512 -0.00242 -0.00382 -0.05859 -0.06279 -3.06791 D49 0.04391 -0.00033 -0.00253 -0.01891 -0.02154 0.02237 D50 0.29987 -0.00411 -0.00144 -0.07800 -0.08017 0.21971 D51 -1.66720 0.00089 -0.02073 -0.10057 -0.12007 -1.78727 Item Value Threshold Converged? Maximum Force 0.018035 0.000450 NO RMS Force 0.003841 0.000300 NO Maximum Displacement 0.134663 0.001800 NO RMS Displacement 0.029810 0.001200 NO Predicted change in Energy=-4.372838D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.875272 1.978760 0.369564 2 6 0 1.080485 0.913178 0.266449 3 6 0 1.484656 -0.412160 -0.257185 4 6 0 2.681009 -0.689716 -0.785835 5 1 0 2.914254 1.976684 0.066995 6 6 0 -0.363781 0.938439 0.740227 7 6 0 0.381114 -1.429291 -0.156074 8 1 0 3.473090 0.037442 -0.880412 9 6 0 -0.183038 -1.416374 1.214511 10 6 0 -0.528917 -0.214339 1.714554 11 1 0 -0.290177 -2.360053 1.727636 12 1 0 -0.937916 -0.007850 2.686433 13 1 0 1.551490 2.930937 0.765641 14 1 0 2.947831 -1.662783 -1.172874 15 8 0 -0.360648 -0.651932 -2.664013 16 16 0 -0.944502 -0.693453 -1.329689 17 8 0 -1.258302 0.609111 -0.373806 18 1 0 0.663044 -2.423693 -0.519982 19 1 0 -0.719375 1.918411 1.103664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333335 0.000000 3 C 2.502377 1.481239 0.000000 4 C 3.017436 2.497649 1.337075 0.000000 5 H 1.082145 2.129210 2.802753 2.809166 0.000000 6 C 2.496600 1.520200 2.497132 3.774984 3.503814 7 C 3.758140 2.480889 1.504189 2.496616 4.250557 8 H 2.807878 2.794059 2.131765 1.079395 2.229471 9 C 4.059249 2.814627 2.440397 3.568218 4.735278 10 C 3.521193 2.440999 2.825131 4.096529 4.401189 11 H 5.035754 3.837684 3.299065 4.235034 5.642109 12 H 4.150726 3.283072 3.833694 5.061443 5.063502 13 H 1.080904 2.131288 3.496704 4.097807 1.804392 14 H 4.097601 3.492021 2.131531 1.080672 3.845013 15 O 4.595918 3.621332 3.042278 3.575004 5.009292 16 S 4.240200 3.038008 2.670243 3.666077 4.895953 17 O 3.499688 2.443831 2.929234 4.168320 4.413025 18 H 4.652137 3.453613 2.188692 2.673862 4.977530 19 H 2.697172 2.225066 3.484426 4.683497 3.779066 6 7 8 9 10 6 C 0.000000 7 C 2.639010 0.000000 8 H 4.261437 3.498041 0.000000 9 C 2.408892 1.482207 4.457527 0.000000 10 C 1.518381 2.409049 4.776327 1.347057 0.000000 11 H 3.443900 2.205745 5.168372 1.079493 2.158994 12 H 2.238932 3.440957 5.672866 2.172633 1.074462 13 H 2.763866 4.607704 3.843742 4.702040 3.888611 14 H 4.625266 2.770638 1.803384 3.944954 4.745841 15 O 3.757411 2.728416 4.284158 3.957128 4.403595 16 S 2.699047 1.917312 4.500130 2.752343 3.109610 17 O 1.466183 2.624914 4.792653 2.789540 2.360365 18 H 3.734492 1.095786 3.752792 2.176928 3.360828 19 H 1.104029 3.742343 5.005134 3.379458 2.226676 11 12 13 14 15 11 H 0.000000 12 H 2.621396 0.000000 13 H 5.684342 4.303842 0.000000 14 H 4.402708 5.721196 5.177825 0.000000 15 O 4.712666 5.419904 5.315613 3.767140 0.000000 16 S 3.543011 4.074227 4.874072 4.014280 1.457063 17 O 3.764207 3.138209 3.818920 4.846809 2.764246 18 H 2.442226 4.322091 5.578013 2.495095 2.963773 19 H 4.344975 2.502679 2.509242 5.608563 4.575013 16 17 18 19 16 S 0.000000 17 O 1.645859 0.000000 18 H 2.496710 3.593165 0.000000 19 H 3.576831 2.046370 4.837477 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.511580 -0.276348 -1.118478 2 6 0 1.389568 -0.010719 -0.448916 3 6 0 0.731225 -0.919059 0.518333 4 6 0 1.125904 -2.169699 0.778901 5 1 0 3.056399 -1.206142 -1.020033 6 6 0 0.671977 1.323095 -0.579349 7 6 0 -0.467383 -0.288346 1.172647 8 1 0 1.972897 -2.638225 0.301217 9 6 0 -0.105188 1.054556 1.684864 10 6 0 0.519619 1.881461 0.824394 11 1 0 -0.364573 1.295144 2.704738 12 1 0 0.867288 2.879462 1.018271 13 1 0 2.972496 0.413155 -1.811656 14 1 0 0.620718 -2.817667 1.480881 15 8 0 -1.947933 -1.356106 -0.855187 16 16 0 -1.645546 -0.035584 -0.318704 17 8 0 -0.702974 1.105031 -1.039404 18 1 0 -0.960228 -0.935032 1.907255 19 1 0 1.107181 2.017595 -1.319043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3712342 1.1088331 0.9376754 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 352.0680989567 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.006537 -0.003727 -0.004100 Ang= -0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.273801619995E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9992 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 0.000709298 0.000881970 0.000350351 2 6 0.000239344 0.003618589 -0.001707980 3 6 0.003830165 -0.000510673 -0.003885178 4 6 -0.001414612 -0.000472782 0.000683682 5 1 0.000007361 0.000204161 -0.000212905 6 6 -0.002878677 -0.009043632 0.001042371 7 6 0.000700189 0.003039822 -0.008047011 8 1 0.000403068 0.000167328 -0.000228695 9 6 -0.005087573 0.003446371 0.002812909 10 6 -0.000977504 0.000563914 -0.005361035 11 1 -0.000044822 -0.001278579 0.002315279 12 1 -0.000586840 -0.001348826 0.001839785 13 1 -0.000086299 0.000198367 -0.000386482 14 1 0.000127484 0.000228940 0.000055097 15 8 0.001661240 0.005742420 0.011071189 16 16 -0.002655599 -0.017698551 -0.000806712 17 8 0.006152824 0.015887760 0.003068455 18 1 0.001231251 -0.003426893 -0.001050110 19 1 -0.001330298 -0.000199707 -0.001553010 ------------------------------------------------------------------- Cartesian Forces: Max 0.017698551 RMS 0.004397352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009309281 RMS 0.002432496 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -5.41D-03 DEPred=-4.37D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-01 DXNew= 2.7659D+00 1.0526D+00 Trust test= 1.24D+00 RLast= 3.51D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00681 0.01262 0.01308 0.01513 0.01791 Eigenvalues --- 0.01972 0.02357 0.02672 0.02817 0.02839 Eigenvalues --- 0.02876 0.02917 0.03513 0.05347 0.06385 Eigenvalues --- 0.06608 0.07644 0.09374 0.10982 0.11359 Eigenvalues --- 0.12689 0.14215 0.15712 0.15996 0.16000 Eigenvalues --- 0.16004 0.16019 0.16076 0.17063 0.18939 Eigenvalues --- 0.20577 0.24925 0.25010 0.29318 0.30634 Eigenvalues --- 0.32355 0.33086 0.34917 0.35317 0.35391 Eigenvalues --- 0.35394 0.35445 0.35503 0.35537 0.39701 Eigenvalues --- 0.43049 0.46632 0.56133 0.57119 0.64882 Eigenvalues --- 0.84597 RFO step: Lambda=-5.01543920D-03 EMin= 6.80594209D-03 Quartic linear search produced a step of 0.56254. Iteration 1 RMS(Cart)= 0.03628875 RMS(Int)= 0.00210986 Iteration 2 RMS(Cart)= 0.00198403 RMS(Int)= 0.00082416 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00082415 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51964 0.00138 -0.00215 0.00204 -0.00011 2.51953 R2 2.04496 0.00007 0.00064 -0.00018 0.00046 2.04542 R3 2.04261 0.00006 -0.00076 0.00028 -0.00047 2.04214 R4 2.79914 0.00262 -0.00602 0.01080 0.00533 2.80446 R5 2.87276 0.00274 -0.01318 0.01575 0.00235 2.87511 R6 2.52671 -0.00098 0.00024 -0.00386 -0.00363 2.52308 R7 2.84251 0.00262 -0.00013 0.02026 0.02076 2.86326 R8 2.03976 0.00043 -0.00006 0.00093 0.00086 2.04062 R9 2.04217 -0.00019 -0.00046 -0.00064 -0.00110 2.04108 R10 2.86932 -0.00082 -0.02649 0.01197 -0.01434 2.85499 R11 2.77069 -0.00759 -0.01327 -0.03490 -0.04804 2.72264 R12 2.08631 -0.00026 0.00486 0.00246 0.00732 2.09363 R13 2.80097 0.00524 -0.01137 0.02938 0.01711 2.81808 R14 3.62319 -0.00728 -0.05592 -0.04157 -0.09751 3.52569 R15 2.07074 0.00378 -0.00384 0.01687 0.01303 2.08377 R16 2.54557 -0.00102 -0.00613 -0.00367 -0.01065 2.53492 R17 2.03995 0.00222 -0.00560 0.00770 0.00210 2.04205 R18 2.03044 0.00163 -0.00177 0.00654 0.00476 2.03520 R19 2.75345 -0.00931 0.00468 0.00094 0.00563 2.75908 R20 3.11022 0.00544 0.02813 0.03997 0.06848 3.17870 A1 2.15215 0.00015 0.00027 -0.00023 -0.00003 2.15212 A2 2.15771 -0.00002 0.00233 -0.00085 0.00140 2.15911 A3 1.97332 -0.00013 -0.00248 0.00110 -0.00145 1.97187 A4 2.18923 0.00021 -0.00490 0.00547 0.00100 2.19023 A5 2.12814 -0.00015 0.00246 0.00240 0.00530 2.13344 A6 1.96522 -0.00006 0.00215 -0.00708 -0.00599 1.95923 A7 2.17688 0.00074 0.00238 0.00433 0.00675 2.18363 A8 1.96176 -0.00077 -0.00412 -0.00488 -0.00911 1.95265 A9 2.14437 0.00004 0.00175 0.00057 0.00239 2.14676 A10 2.15482 0.00017 0.00097 -0.00036 0.00060 2.15542 A11 2.15249 0.00010 0.00406 -0.00066 0.00340 2.15588 A12 1.97581 -0.00027 -0.00495 0.00094 -0.00401 1.97180 A13 1.86575 0.00229 0.00371 0.01657 0.02054 1.88629 A14 1.91675 0.00003 -0.00870 0.00306 -0.00855 1.90820 A15 2.00793 -0.00101 0.01190 -0.00938 0.00287 2.01080 A16 1.82418 -0.00008 0.00642 0.02333 0.03094 1.85512 A17 2.01267 0.00070 0.00198 -0.00965 -0.00859 2.00408 A18 1.82657 -0.00203 -0.01676 -0.02122 -0.03717 1.78940 A19 1.91293 0.00184 -0.01248 0.00483 -0.00775 1.90518 A20 1.77887 0.00006 0.02062 0.02267 0.04365 1.82252 A21 1.98510 -0.00113 -0.00974 -0.01051 -0.02174 1.96337 A22 1.87498 -0.00381 0.00515 -0.02299 -0.01891 1.85607 A23 1.99646 0.00126 -0.00814 -0.00648 -0.01521 1.98125 A24 1.89957 0.00141 0.01040 0.01499 0.02622 1.92579 A25 2.03618 -0.00064 0.00006 -0.01086 -0.01171 2.02446 A26 2.05975 0.00159 -0.00599 0.00820 0.00264 2.06238 A27 2.18724 -0.00095 0.00599 0.00268 0.00910 2.19634 A28 1.99473 0.00125 0.00353 0.00238 0.00579 2.00052 A29 2.06680 0.00108 -0.00307 0.00484 0.00158 2.06839 A30 2.22056 -0.00229 0.00093 -0.00741 -0.00672 2.21384 A31 1.86967 -0.00593 0.03770 -0.03540 0.00105 1.87072 A32 1.65094 0.00299 0.00170 0.02912 0.02769 1.67862 A33 2.19654 -0.00569 -0.06864 -0.10675 -0.17497 2.02158 A34 2.09755 -0.00262 -0.00232 -0.03595 -0.04136 2.05619 D1 0.00710 0.00028 0.00279 -0.00496 -0.00241 0.00469 D2 3.10868 0.00015 -0.01159 0.02103 0.00967 3.11835 D3 -3.13094 -0.00031 -0.00840 -0.01183 -0.02046 3.13178 D4 -0.02937 -0.00043 -0.02278 0.01416 -0.00838 -0.03775 D5 -0.08686 0.00000 -0.00631 0.04422 0.03746 -0.04941 D6 3.07415 -0.00031 -0.00662 0.04300 0.03597 3.11012 D7 3.09151 0.00011 0.00690 0.02017 0.02621 3.11771 D8 -0.03066 -0.00020 0.00659 0.01895 0.02472 -0.00594 D9 -2.18535 -0.00102 0.00880 -0.03585 -0.02705 -2.21239 D10 2.12858 -0.00213 0.00352 -0.07314 -0.06999 2.05859 D11 0.07384 0.00111 0.02339 -0.04200 -0.01858 0.05526 D12 0.92094 -0.00112 -0.00394 -0.01267 -0.01631 0.90463 D13 -1.04833 -0.00223 -0.00922 -0.04997 -0.05925 -1.10757 D14 -3.10307 0.00101 0.01065 -0.01883 -0.00784 -3.11091 D15 0.00023 -0.00026 0.00917 -0.00523 0.00397 0.00419 D16 -3.12770 -0.00019 0.00335 0.00195 0.00532 -3.12238 D17 3.12044 0.00007 0.00945 -0.00393 0.00550 3.12594 D18 -0.00748 0.00014 0.00363 0.00324 0.00685 -0.00063 D19 -0.86280 0.00236 -0.01126 -0.01690 -0.02783 -0.89062 D20 1.11968 -0.00121 -0.00007 -0.03010 -0.03129 1.08839 D21 -3.12220 -0.00002 0.02023 -0.00355 0.01595 -3.10624 D22 2.29780 0.00205 -0.01157 -0.01814 -0.02934 2.26847 D23 -2.00291 -0.00152 -0.00038 -0.03134 -0.03280 -2.03571 D24 0.03840 -0.00034 0.01992 -0.00480 0.01444 0.05285 D25 -0.96857 0.00139 0.01633 0.00414 0.02046 -0.94811 D26 2.21948 0.00050 -0.00486 0.00828 0.00355 2.22303 D27 1.06314 0.00239 0.01108 0.02581 0.03549 1.09863 D28 -2.03200 0.00151 -0.01012 0.02995 0.01858 -2.01342 D29 3.05815 0.00023 -0.00417 0.01011 0.00554 3.06369 D30 -0.03698 -0.00066 -0.02537 0.01425 -0.01137 -0.04836 D31 0.83509 0.00472 0.04277 0.08288 0.12350 0.95859 D32 -1.16093 0.00210 0.03901 0.05043 0.08744 -1.07349 D33 2.99955 0.00228 0.04152 0.06036 0.10067 3.10021 D34 0.87344 -0.00142 0.02702 0.01059 0.03778 0.91123 D35 -2.27479 -0.00058 0.03273 0.01442 0.04671 -2.22808 D36 -1.04602 -0.00046 0.00623 -0.00657 0.00024 -1.04578 D37 2.08894 0.00038 0.01194 -0.00274 0.00917 2.09810 D38 3.12664 -0.00032 -0.00553 -0.00499 -0.01000 3.11664 D39 -0.02159 0.00052 0.00018 -0.00116 -0.00107 -0.02266 D40 1.08616 -0.00511 -0.03310 -0.07312 -0.10578 0.98038 D41 -1.17860 0.00193 0.02789 0.04418 0.07361 -1.10499 D42 3.09667 -0.00448 -0.03614 -0.06638 -0.10259 2.99408 D43 0.83191 0.00256 0.02486 0.05093 0.07680 0.90871 D44 -1.01603 -0.00448 -0.03661 -0.07954 -0.11728 -1.13331 D45 3.00239 0.00257 0.02439 0.03777 0.06211 3.06450 D46 0.06650 -0.00007 -0.02927 -0.00772 -0.03772 0.02878 D47 -3.12641 0.00103 -0.00607 -0.01187 -0.01884 3.13794 D48 -3.06791 -0.00099 -0.03532 -0.01189 -0.04739 -3.11529 D49 0.02237 0.00011 -0.01212 -0.01604 -0.02851 -0.00614 D50 0.21971 -0.00380 -0.04510 -0.07219 -0.11735 0.10236 D51 -1.78727 0.00387 -0.06754 -0.00489 -0.07372 -1.86099 Item Value Threshold Converged? Maximum Force 0.009309 0.000450 NO RMS Force 0.002432 0.000300 NO Maximum Displacement 0.217545 0.001800 NO RMS Displacement 0.037016 0.001200 NO Predicted change in Energy=-3.729724D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.869300 1.985548 0.342829 2 6 0 1.084298 0.911107 0.259281 3 6 0 1.494267 -0.417185 -0.260325 4 6 0 2.695144 -0.706258 -0.767250 5 1 0 2.904755 1.991108 0.027600 6 6 0 -0.360086 0.922148 0.737212 7 6 0 0.369456 -1.428719 -0.174589 8 1 0 3.497779 0.011936 -0.845056 9 6 0 -0.186082 -1.426766 1.209333 10 6 0 -0.545082 -0.229818 1.697029 11 1 0 -0.263489 -2.370920 1.729229 12 1 0 -0.965555 -0.027693 2.667718 13 1 0 1.537560 2.942888 0.718675 14 1 0 2.960742 -1.678940 -1.154478 15 8 0 -0.374990 -0.536812 -2.597914 16 16 0 -0.965511 -0.733786 -1.277231 17 8 0 -1.233703 0.662698 -0.378705 18 1 0 0.673945 -2.428900 -0.525070 19 1 0 -0.727160 1.899685 1.107514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333279 0.000000 3 C 2.505509 1.484057 0.000000 4 C 3.026568 2.502890 1.335155 0.000000 5 H 1.082390 2.129353 2.805754 2.819841 0.000000 6 C 2.501304 1.521441 2.495500 3.774856 3.507907 7 C 3.764901 2.484760 1.515174 2.506396 4.261906 8 H 2.821021 2.802313 2.130754 1.079852 2.242839 9 C 4.076680 2.825264 2.450046 3.567559 4.757272 10 C 3.545553 2.454325 2.832894 4.098625 4.429547 11 H 5.044771 3.840440 3.296227 4.213907 5.653371 12 H 4.182662 3.299063 3.843939 5.065587 5.101479 13 H 1.080653 2.131812 3.500058 4.106609 1.803523 14 H 4.106294 3.496870 2.131216 1.080092 3.856124 15 O 4.477400 3.519880 2.995455 3.578514 4.903104 16 S 4.249180 3.044381 2.680455 3.696110 4.909846 17 O 3.449518 2.416994 2.936321 4.178617 4.365386 18 H 4.655048 3.455321 2.188610 2.666719 4.981809 19 H 2.708084 2.231180 3.489070 4.692317 3.790169 6 7 8 9 10 6 C 0.000000 7 C 2.624917 0.000000 8 H 4.267924 3.508763 0.000000 9 C 2.402202 1.491263 4.456592 0.000000 10 C 1.510794 2.403476 4.781774 1.341422 0.000000 11 H 3.440600 2.216502 5.143158 1.080606 2.159780 12 H 2.235094 3.438581 5.680009 2.166073 1.076982 13 H 2.772146 4.612303 3.857226 4.722877 3.919265 14 H 4.622991 2.781647 1.800892 3.943818 4.745719 15 O 3.640309 2.687416 4.286254 3.914440 4.309259 16 S 2.677058 1.865714 4.545749 2.696430 3.045811 17 O 1.440761 2.643068 4.798739 2.825816 2.362087 18 H 3.727210 1.102684 3.746212 2.179925 3.355549 19 H 1.107901 3.731572 5.022572 3.371708 2.217085 11 12 13 14 15 11 H 0.000000 12 H 2.619995 0.000000 13 H 5.701013 4.346114 0.000000 14 H 4.380669 5.722902 5.186082 0.000000 15 O 4.701122 5.323049 5.173579 3.809865 0.000000 16 S 3.494545 4.007642 4.875134 4.040278 1.460040 17 O 3.819364 3.135161 3.752787 4.866052 2.664789 18 H 2.442132 4.318293 5.581114 2.487576 2.996155 19 H 4.340460 2.491156 2.523573 5.614605 4.448678 16 17 18 19 16 S 0.000000 17 O 1.682095 0.000000 18 H 2.475273 3.635728 0.000000 19 H 3.560757 1.998892 4.833743 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.524444 -0.030454 -1.105386 2 6 0 1.384382 0.116716 -0.429936 3 6 0 0.811222 -0.870425 0.518465 4 6 0 1.332837 -2.069760 0.787078 5 1 0 3.153021 -0.908083 -1.026466 6 6 0 0.534261 1.373960 -0.536783 7 6 0 -0.473577 -0.369855 1.146536 8 1 0 2.240216 -2.440120 0.333671 9 6 0 -0.246957 0.995007 1.703009 10 6 0 0.286300 1.892323 0.860469 11 1 0 -0.518185 1.177413 2.732996 12 1 0 0.518790 2.921653 1.075685 13 1 0 2.911140 0.704675 -1.796662 14 1 0 0.884219 -2.775927 1.470209 15 8 0 -1.719676 -1.450858 -0.974990 16 16 0 -1.643976 -0.162856 -0.291589 17 8 0 -0.757247 1.032004 -1.076104 18 1 0 -0.889448 -1.080560 1.879926 19 1 0 0.901772 2.132414 -1.255899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3710671 1.1157819 0.9563443 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 352.8081551196 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998787 -0.010092 0.008683 -0.047415 Ang= -5.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.314936879762E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 0.9991 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 0.000290840 0.000363757 -0.000654129 2 6 0.002752489 0.000978889 -0.000096291 3 6 -0.001735054 -0.000316104 -0.001951060 4 6 -0.000877913 -0.000763706 0.000475288 5 1 -0.000119301 0.000095632 -0.000154899 6 6 -0.001548300 0.002573466 0.001620248 7 6 0.008969661 -0.000749005 0.000922127 8 1 0.000173443 0.000337812 -0.000176233 9 6 -0.001982210 -0.001479813 -0.000044139 10 6 -0.000899422 -0.000208590 0.002203252 11 1 -0.000515547 -0.000669241 0.001387388 12 1 -0.000126920 -0.001008076 0.001542246 13 1 -0.000157371 0.000016801 0.000243719 14 1 0.000051967 -0.000063251 0.000047590 15 8 -0.000424127 0.002027169 0.005956640 16 16 -0.003583875 -0.005946202 -0.006945174 17 8 -0.001655165 0.005251706 -0.004108202 18 1 0.000099538 -0.001457028 -0.001069685 19 1 0.001287268 0.001015785 0.000801311 ------------------------------------------------------------------- Cartesian Forces: Max 0.008969661 RMS 0.002367184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005286148 RMS 0.001379736 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -4.11D-03 DEPred=-3.73D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.36D-01 DXNew= 2.7659D+00 1.3094D+00 Trust test= 1.10D+00 RLast= 4.36D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00670 0.01261 0.01306 0.01525 0.01842 Eigenvalues --- 0.01995 0.02338 0.02598 0.02817 0.02829 Eigenvalues --- 0.02865 0.02881 0.03428 0.05373 0.06175 Eigenvalues --- 0.06484 0.07778 0.09719 0.10782 0.11514 Eigenvalues --- 0.12231 0.14254 0.15834 0.15994 0.15999 Eigenvalues --- 0.16000 0.16019 0.16098 0.17402 0.18934 Eigenvalues --- 0.20450 0.24948 0.25014 0.29371 0.31051 Eigenvalues --- 0.32300 0.33174 0.34930 0.35318 0.35391 Eigenvalues --- 0.35394 0.35444 0.35507 0.35529 0.39727 Eigenvalues --- 0.43195 0.46707 0.56395 0.57204 0.65796 Eigenvalues --- 0.82884 RFO step: Lambda=-1.17385557D-03 EMin= 6.69695923D-03 Quartic linear search produced a step of 0.19842. Iteration 1 RMS(Cart)= 0.02749330 RMS(Int)= 0.00061230 Iteration 2 RMS(Cart)= 0.00060427 RMS(Int)= 0.00025747 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00025747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51953 0.00036 -0.00002 -0.00087 -0.00090 2.51864 R2 2.04542 -0.00007 0.00009 -0.00021 -0.00012 2.04530 R3 2.04214 0.00015 -0.00009 0.00025 0.00015 2.04229 R4 2.80446 0.00158 0.00106 0.00020 0.00149 2.80595 R5 2.87511 0.00281 0.00047 -0.00108 -0.00066 2.87445 R6 2.52308 -0.00061 -0.00072 -0.00072 -0.00144 2.52164 R7 2.86326 -0.00101 0.00412 -0.01242 -0.00808 2.85518 R8 2.04062 0.00037 0.00017 0.00092 0.00109 2.04171 R9 2.04108 0.00005 -0.00022 0.00007 -0.00015 2.04093 R10 2.85499 0.00463 -0.00285 -0.00585 -0.00879 2.84620 R11 2.72264 0.00433 -0.00953 0.03693 0.02737 2.75001 R12 2.09363 0.00074 0.00145 0.00105 0.00251 2.09614 R13 2.81808 0.00346 0.00340 -0.00485 -0.00163 2.81645 R14 3.52569 0.00351 -0.01935 0.04211 0.02282 3.54851 R15 2.08377 0.00169 0.00259 0.00202 0.00461 2.08838 R16 2.53492 0.00291 -0.00211 0.00464 0.00221 2.53713 R17 2.04205 0.00129 0.00042 0.00285 0.00326 2.04531 R18 2.03520 0.00125 0.00094 0.00341 0.00435 2.03955 R19 2.75908 -0.00529 0.00112 -0.00670 -0.00558 2.75349 R20 3.17870 0.00390 0.01359 -0.00161 0.01205 3.19075 A1 2.15212 0.00018 -0.00001 0.00065 0.00063 2.15276 A2 2.15911 -0.00027 0.00028 -0.00148 -0.00121 2.15790 A3 1.97187 0.00009 -0.00029 0.00082 0.00053 1.97240 A4 2.19023 0.00024 0.00020 -0.00129 -0.00093 2.18930 A5 2.13344 -0.00020 0.00105 -0.00279 -0.00158 2.13186 A6 1.95923 -0.00003 -0.00119 0.00444 0.00277 1.96200 A7 2.18363 -0.00007 0.00134 -0.00069 0.00072 2.18435 A8 1.95265 0.00149 -0.00181 0.00736 0.00538 1.95804 A9 2.14676 -0.00141 0.00047 -0.00657 -0.00602 2.14074 A10 2.15542 -0.00010 0.00012 -0.00036 -0.00024 2.15518 A11 2.15588 0.00006 0.00067 0.00101 0.00168 2.15756 A12 1.97180 0.00003 -0.00080 -0.00063 -0.00143 1.97037 A13 1.88629 -0.00009 0.00408 0.01487 0.01888 1.90517 A14 1.90820 -0.00089 -0.00170 -0.02411 -0.02654 1.88165 A15 2.01080 -0.00050 0.00057 -0.00464 -0.00411 2.00669 A16 1.85512 0.00045 0.00614 -0.00046 0.00612 1.86124 A17 2.00408 0.00061 -0.00170 0.00828 0.00634 2.01043 A18 1.78940 0.00043 -0.00738 0.00286 -0.00450 1.78490 A19 1.90518 0.00085 -0.00154 0.01482 0.01321 1.91839 A20 1.82252 -0.00071 0.00866 -0.01515 -0.00650 1.81602 A21 1.96337 0.00010 -0.00431 0.00537 0.00086 1.96422 A22 1.85607 -0.00089 -0.00375 -0.01783 -0.02166 1.83441 A23 1.98125 0.00049 -0.00302 0.01167 0.00842 1.98967 A24 1.92579 0.00001 0.00520 -0.00241 0.00298 1.92877 A25 2.02446 0.00004 -0.00232 0.00393 0.00137 2.02583 A26 2.06238 0.00099 0.00052 0.00597 0.00661 2.06899 A27 2.19634 -0.00103 0.00180 -0.00990 -0.00798 2.18836 A28 2.00052 -0.00014 0.00115 0.00637 0.00734 2.00786 A29 2.06839 0.00140 0.00031 0.00758 0.00797 2.07635 A30 2.21384 -0.00125 -0.00133 -0.01384 -0.01512 2.19872 A31 1.87072 -0.00212 0.00021 -0.01337 -0.01388 1.85684 A32 1.67862 0.00127 0.00549 0.00837 0.01296 1.69158 A33 2.02158 -0.00277 -0.03472 -0.04142 -0.07646 1.94512 A34 2.05619 -0.00149 -0.00821 -0.00739 -0.01646 2.03973 D1 0.00469 0.00010 -0.00048 -0.00301 -0.00349 0.00120 D2 3.11835 0.00024 0.00192 0.01423 0.01615 3.13451 D3 3.13178 0.00008 -0.00406 -0.00338 -0.00745 3.12433 D4 -0.03775 0.00022 -0.00166 0.01385 0.01220 -0.02555 D5 -0.04941 -0.00005 0.00743 0.02673 0.03413 -0.01528 D6 3.11012 -0.00037 0.00714 0.02073 0.02779 3.13791 D7 3.11771 -0.00018 0.00520 0.01107 0.01619 3.13390 D8 -0.00594 -0.00049 0.00490 0.00507 0.00985 0.00391 D9 -2.21239 -0.00068 -0.00537 -0.04227 -0.04773 -2.26013 D10 2.05859 -0.00069 -0.01389 -0.03710 -0.05087 2.00772 D11 0.05526 -0.00033 -0.00369 -0.02149 -0.02530 0.02996 D12 0.90463 -0.00055 -0.00324 -0.02718 -0.03046 0.87417 D13 -1.10757 -0.00056 -0.01176 -0.02200 -0.03360 -1.14118 D14 -3.11091 -0.00020 -0.00156 -0.00639 -0.00803 -3.11894 D15 0.00419 -0.00035 0.00079 -0.00518 -0.00439 -0.00019 D16 -3.12238 -0.00025 0.00106 -0.00665 -0.00559 -3.12797 D17 3.12594 0.00002 0.00109 0.00161 0.00270 3.12864 D18 -0.00063 0.00012 0.00136 0.00014 0.00150 0.00087 D19 -0.89062 0.00104 -0.00552 0.01863 0.01320 -0.87742 D20 1.08839 0.00005 -0.00621 -0.00279 -0.00915 1.07924 D21 -3.10624 -0.00034 0.00317 -0.01227 -0.00915 -3.11539 D22 2.26847 0.00072 -0.00582 0.01270 0.00697 2.27543 D23 -2.03571 -0.00027 -0.00651 -0.00871 -0.01538 -2.05109 D24 0.05285 -0.00066 0.00287 -0.01819 -0.01538 0.03746 D25 -0.94811 0.00104 0.00406 0.02614 0.03026 -0.91785 D26 2.22303 0.00055 0.00070 0.02264 0.02343 2.24645 D27 1.09863 0.00020 0.00704 0.00524 0.01193 1.11056 D28 -2.01342 -0.00030 0.00369 0.00175 0.00510 -2.00832 D29 3.06369 0.00131 0.00110 0.01264 0.01356 3.07725 D30 -0.04836 0.00081 -0.00226 0.00915 0.00673 -0.04163 D31 0.95859 0.00078 0.02450 0.02384 0.04743 1.00602 D32 -1.07349 0.00109 0.01735 0.01873 0.03545 -1.03805 D33 3.10021 0.00000 0.01997 0.00823 0.02777 3.12799 D34 0.91123 -0.00152 0.00750 -0.02265 -0.01518 0.89605 D35 -2.22808 -0.00071 0.00927 -0.02426 -0.01518 -2.24327 D36 -1.04578 -0.00065 0.00005 -0.00316 -0.00286 -1.04864 D37 2.09810 0.00016 0.00182 -0.00476 -0.00286 2.09524 D38 3.11664 -0.00035 -0.00198 0.00503 0.00327 3.11992 D39 -0.02266 0.00046 -0.00021 0.00342 0.00327 -0.01939 D40 0.98038 -0.00213 -0.02099 -0.03516 -0.05601 0.92437 D41 -1.10499 0.00099 0.01461 0.01044 0.02553 -1.07946 D42 2.99408 -0.00187 -0.02036 -0.03281 -0.05304 2.94104 D43 0.90871 0.00126 0.01524 0.01279 0.02850 0.93721 D44 -1.13331 -0.00183 -0.02327 -0.03137 -0.05476 -1.18807 D45 3.06450 0.00129 0.01232 0.01423 0.02678 3.09129 D46 0.02878 0.00057 -0.00748 0.00029 -0.00731 0.02148 D47 3.13794 0.00117 -0.00374 0.00460 0.00058 3.13851 D48 -3.11529 -0.00030 -0.00940 0.00207 -0.00728 -3.12257 D49 -0.00614 0.00030 -0.00566 0.00637 0.00061 -0.00554 D50 0.10236 -0.00145 -0.02328 -0.02220 -0.04532 0.05704 D51 -1.86099 0.00116 -0.01463 0.00163 -0.01361 -1.87459 Item Value Threshold Converged? Maximum Force 0.005286 0.000450 NO RMS Force 0.001380 0.000300 NO Maximum Displacement 0.143955 0.001800 NO RMS Displacement 0.027553 0.001200 NO Predicted change in Energy=-7.846571D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.860905 1.990601 0.310051 2 6 0 1.086017 0.907310 0.261077 3 6 0 1.497164 -0.422671 -0.255523 4 6 0 2.698201 -0.713600 -0.758989 5 1 0 2.887835 2.003413 -0.031534 6 6 0 -0.351799 0.917585 0.757369 7 6 0 0.382724 -1.438954 -0.166027 8 1 0 3.500625 0.005339 -0.840015 9 6 0 -0.194850 -1.439377 1.207909 10 6 0 -0.559307 -0.242580 1.695147 11 1 0 -0.286234 -2.382924 1.730223 12 1 0 -0.994691 -0.058929 2.665492 13 1 0 1.526240 2.949900 0.678465 14 1 0 2.967039 -1.687949 -1.139512 15 8 0 -0.347196 -0.460634 -2.554197 16 16 0 -0.967178 -0.733111 -1.264049 17 8 0 -1.219684 0.688045 -0.387978 18 1 0 0.690584 -2.437960 -0.524505 19 1 0 -0.710805 1.897815 1.132399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332805 0.000000 3 C 2.505207 1.484846 0.000000 4 C 3.025989 2.503402 1.334394 0.000000 5 H 1.082326 2.129228 2.805356 2.819098 0.000000 6 C 2.499503 1.521093 2.498179 3.776586 3.506653 7 C 3.764772 2.486361 1.510899 2.497834 4.259525 8 H 2.820035 2.802907 2.130417 1.080426 2.240860 9 C 4.098417 2.836203 2.457282 3.572840 4.784555 10 C 3.572536 2.466960 2.840180 4.105606 4.461916 11 H 5.074920 3.855788 3.311539 4.229619 5.693720 12 H 4.231206 3.323277 3.856680 5.078693 5.157636 13 H 1.080734 2.130771 3.499631 4.106215 1.803850 14 H 4.105666 3.497895 2.131408 1.080013 3.854873 15 O 4.369001 3.442548 2.947372 3.544179 4.785476 16 S 4.230183 3.038519 2.680760 3.700063 4.885568 17 O 3.416713 2.405329 2.938112 4.177569 4.327697 18 H 4.655994 3.458950 2.187307 2.656864 4.979631 19 H 2.701584 2.229096 3.490861 4.692351 3.783662 6 7 8 9 10 6 C 0.000000 7 C 2.635423 0.000000 8 H 4.269074 3.501649 0.000000 9 C 2.404764 1.490399 4.465168 0.000000 10 C 1.506143 2.404725 4.792865 1.342593 0.000000 11 H 3.441526 2.221339 5.162385 1.082332 2.157979 12 H 2.237817 3.437913 5.700928 2.161003 1.079285 13 H 2.768314 4.613332 3.856737 4.744283 3.946527 14 H 4.626192 2.772788 1.800455 3.945847 4.749684 15 O 3.586917 2.682023 4.238074 3.890319 4.260219 16 S 2.681347 1.877792 4.548227 2.684377 3.027181 17 O 1.455244 2.672284 4.790798 2.850100 2.375200 18 H 3.740246 1.105123 3.737056 2.186874 3.362853 19 H 1.109227 3.743760 5.020759 3.377686 2.218316 11 12 13 14 15 11 H 0.000000 12 H 2.603381 0.000000 13 H 5.729771 4.399594 0.000000 14 H 4.393422 5.729491 5.185614 0.000000 15 O 4.696293 5.275014 5.058815 3.806808 0.000000 16 S 3.485862 3.987051 4.853356 4.050344 1.457087 17 O 3.845641 3.151551 3.713945 4.872249 2.602538 18 H 2.457845 4.321577 5.583413 2.474469 3.017690 19 H 4.343084 2.501962 2.513426 5.616567 4.391524 16 17 18 19 16 S 0.000000 17 O 1.688474 0.000000 18 H 2.490303 3.666016 0.000000 19 H 3.567978 2.008495 4.848522 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.508355 0.085906 -1.102012 2 6 0 1.373011 0.188902 -0.411538 3 6 0 0.848960 -0.823698 0.539661 4 6 0 1.436121 -1.987968 0.823078 5 1 0 3.171050 -0.767069 -1.033461 6 6 0 0.465995 1.404973 -0.522064 7 6 0 -0.461201 -0.398850 1.160787 8 1 0 2.366530 -2.310176 0.378284 9 6 0 -0.340853 0.983873 1.703820 10 6 0 0.144281 1.908923 0.860326 11 1 0 -0.641985 1.165542 2.727421 12 1 0 0.294990 2.953986 1.083906 13 1 0 2.854983 0.835202 -1.799428 14 1 0 1.026185 -2.712580 1.511060 15 8 0 -1.555381 -1.516334 -1.018032 16 16 0 -1.631492 -0.250609 -0.300222 17 8 0 -0.791981 0.970010 -1.110316 18 1 0 -0.843340 -1.136354 1.889728 19 1 0 0.806352 2.179426 -1.239535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3612390 1.1232486 0.9706770 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 353.0971708262 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999564 0.001624 0.006971 -0.028643 Ang= 3.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.321511862610E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9991 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 0.000665888 0.000941979 -0.000526221 2 6 0.002649224 -0.000429003 0.000486924 3 6 -0.001374524 0.000393788 -0.000051451 4 6 0.000966525 -0.000362147 0.000027953 5 1 -0.000083717 0.000072284 -0.000103086 6 6 -0.005249190 0.003184900 -0.006033448 7 6 0.002594225 -0.000987275 -0.000026131 8 1 -0.000011558 0.000211448 -0.000229456 9 6 -0.000856122 -0.001048689 0.000426191 10 6 -0.000371061 -0.001839555 0.002951785 11 1 -0.000353867 -0.000262162 0.000475549 12 1 -0.000028898 -0.000201555 0.000526929 13 1 -0.000018829 0.000054049 0.000324984 14 1 -0.000040131 -0.000014965 -0.000027554 15 8 -0.000678062 -0.000161978 -0.000228474 16 16 0.001326960 -0.002304737 -0.002843829 17 8 0.000562351 0.002922107 0.004495587 18 1 -0.000781395 0.000021287 -0.000285937 19 1 0.001082180 -0.000189775 0.000639685 ------------------------------------------------------------------- Cartesian Forces: Max 0.006033448 RMS 0.001655710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004034832 RMS 0.000762944 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -6.57D-04 DEPred=-7.85D-04 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 2.7659D+00 6.1524D-01 Trust test= 8.38D-01 RLast= 2.05D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00687 0.01253 0.01322 0.01511 0.01872 Eigenvalues --- 0.01990 0.02356 0.02715 0.02796 0.02821 Eigenvalues --- 0.02847 0.02885 0.04095 0.04620 0.06303 Eigenvalues --- 0.06525 0.07846 0.10071 0.10774 0.11664 Eigenvalues --- 0.12026 0.15013 0.15917 0.15997 0.16000 Eigenvalues --- 0.16005 0.16079 0.16401 0.17450 0.19743 Eigenvalues --- 0.20552 0.24940 0.25038 0.29383 0.30764 Eigenvalues --- 0.32410 0.33024 0.35014 0.35332 0.35393 Eigenvalues --- 0.35395 0.35442 0.35510 0.35527 0.38910 Eigenvalues --- 0.43238 0.46513 0.55817 0.57140 0.63136 Eigenvalues --- 0.81661 RFO step: Lambda=-3.30439975D-04 EMin= 6.86975111D-03 Quartic linear search produced a step of -0.09528. Iteration 1 RMS(Cart)= 0.00585930 RMS(Int)= 0.00005130 Iteration 2 RMS(Cart)= 0.00004346 RMS(Int)= 0.00003138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51864 0.00118 0.00009 0.00058 0.00067 2.51930 R2 2.04530 -0.00005 0.00001 -0.00038 -0.00036 2.04493 R3 2.04229 0.00016 -0.00001 0.00039 0.00038 2.04267 R4 2.80595 0.00069 -0.00014 0.00066 0.00051 2.80646 R5 2.87445 0.00262 0.00006 0.01015 0.01024 2.88469 R6 2.52164 0.00095 0.00014 0.00062 0.00075 2.52239 R7 2.85518 0.00071 0.00077 -0.00051 0.00023 2.85541 R8 2.04171 0.00015 -0.00010 0.00063 0.00052 2.04223 R9 2.04093 0.00001 0.00001 0.00000 0.00002 2.04095 R10 2.84620 0.00403 0.00084 0.01548 0.01633 2.86253 R11 2.75001 -0.00260 -0.00261 -0.02585 -0.02847 2.72155 R12 2.09614 -0.00030 -0.00024 0.00026 0.00002 2.09616 R13 2.81645 0.00191 0.00016 0.00844 0.00859 2.82503 R14 3.54851 0.00074 -0.00217 0.00154 -0.00063 3.54789 R15 2.08838 -0.00014 -0.00044 0.00109 0.00065 2.08903 R16 2.53713 0.00099 -0.00021 -0.00133 -0.00153 2.53560 R17 2.04531 0.00049 -0.00031 0.00191 0.00160 2.04691 R18 2.03955 0.00045 -0.00041 0.00155 0.00114 2.04069 R19 2.75349 -0.00012 0.00053 -0.00168 -0.00115 2.75235 R20 3.19075 0.00368 -0.00115 0.01447 0.01332 3.20408 A1 2.15276 0.00009 -0.00006 0.00056 0.00050 2.15326 A2 2.15790 -0.00010 0.00012 -0.00098 -0.00086 2.15704 A3 1.97240 0.00001 -0.00005 0.00042 0.00037 1.97277 A4 2.18930 0.00029 0.00009 0.00215 0.00217 2.19147 A5 2.13186 0.00007 0.00015 -0.00018 -0.00009 2.13177 A6 1.96200 -0.00036 -0.00026 -0.00185 -0.00208 1.95992 A7 2.18435 -0.00049 -0.00007 -0.00099 -0.00106 2.18328 A8 1.95804 0.00073 -0.00051 0.00235 0.00184 1.95987 A9 2.14074 -0.00024 0.00057 -0.00133 -0.00076 2.13998 A10 2.15518 -0.00006 0.00002 -0.00057 -0.00056 2.15463 A11 2.15756 -0.00001 -0.00016 0.00002 -0.00015 2.15742 A12 1.97037 0.00007 0.00014 0.00047 0.00060 1.97097 A13 1.90517 -0.00042 -0.00180 -0.00474 -0.00657 1.89860 A14 1.88165 0.00034 0.00253 0.00545 0.00803 1.88968 A15 2.00669 -0.00018 0.00039 -0.01005 -0.00982 1.99687 A16 1.86124 0.00001 -0.00058 0.00371 0.00310 1.86434 A17 2.01043 -0.00002 -0.00060 -0.00644 -0.00719 2.00323 A18 1.78490 0.00037 0.00043 0.01568 0.01618 1.80107 A19 1.91839 0.00036 -0.00126 0.00376 0.00249 1.92088 A20 1.81602 -0.00039 0.00062 -0.00097 -0.00035 1.81567 A21 1.96422 0.00040 -0.00008 0.00474 0.00467 1.96890 A22 1.83441 -0.00002 0.00206 -0.00484 -0.00277 1.83163 A23 1.98967 -0.00021 -0.00080 -0.00027 -0.00108 1.98859 A24 1.92877 -0.00020 -0.00028 -0.00322 -0.00352 1.92525 A25 2.02583 0.00001 -0.00013 -0.00102 -0.00117 2.02467 A26 2.06899 0.00039 -0.00063 0.00316 0.00252 2.07151 A27 2.18836 -0.00040 0.00076 -0.00215 -0.00140 2.18696 A28 2.00786 -0.00025 -0.00070 -0.00042 -0.00109 2.00677 A29 2.07635 0.00043 -0.00076 0.00262 0.00185 2.07820 A30 2.19872 -0.00018 0.00144 -0.00216 -0.00073 2.19799 A31 1.85684 0.00107 0.00132 -0.00104 0.00032 1.85716 A32 1.69158 -0.00026 -0.00123 -0.00001 -0.00120 1.69038 A33 1.94512 0.00011 0.00728 -0.00985 -0.00254 1.94258 A34 2.03973 0.00022 0.00157 -0.00092 0.00065 2.04038 D1 0.00120 0.00002 0.00033 -0.00194 -0.00162 -0.00042 D2 3.13451 0.00022 -0.00154 0.01678 0.01526 -3.13342 D3 3.12433 0.00014 0.00071 -0.00172 -0.00102 3.12330 D4 -0.02555 0.00034 -0.00116 0.01700 0.01586 -0.00969 D5 -0.01528 -0.00013 -0.00325 0.01442 0.01117 -0.00411 D6 3.13791 -0.00017 -0.00265 0.01267 0.01004 -3.13523 D7 3.13390 -0.00032 -0.00154 -0.00273 -0.00428 3.12962 D8 0.00391 -0.00036 -0.00094 -0.00448 -0.00542 -0.00151 D9 -2.26013 -0.00008 0.00455 -0.01190 -0.00738 -2.26750 D10 2.00772 -0.00006 0.00485 -0.01674 -0.01189 1.99582 D11 0.02996 -0.00064 0.00241 -0.03406 -0.03157 -0.00161 D12 0.87417 0.00010 0.00290 0.00462 0.00748 0.88165 D13 -1.14118 0.00012 0.00320 -0.00022 0.00297 -1.13821 D14 -3.11894 -0.00046 0.00077 -0.01754 -0.01671 -3.13564 D15 -0.00019 -0.00025 0.00042 -0.00950 -0.00908 -0.00927 D16 -3.12797 0.00001 0.00053 -0.00201 -0.00147 -3.12944 D17 3.12864 -0.00020 -0.00026 -0.00755 -0.00781 3.12083 D18 0.00087 0.00005 -0.00014 -0.00007 -0.00021 0.00066 D19 -0.87742 0.00003 -0.00126 0.00246 0.00120 -0.87623 D20 1.07924 -0.00003 0.00087 -0.00198 -0.00111 1.07813 D21 -3.11539 -0.00030 0.00087 -0.00397 -0.00311 -3.11850 D22 2.27543 0.00000 -0.00066 0.00077 0.00010 2.27553 D23 -2.05109 -0.00006 0.00147 -0.00368 -0.00221 -2.05330 D24 0.03746 -0.00033 0.00147 -0.00567 -0.00421 0.03325 D25 -0.91785 -0.00018 -0.00288 -0.00828 -0.01115 -0.92900 D26 2.24645 -0.00012 -0.00223 -0.00977 -0.01199 2.23447 D27 1.11056 0.00002 -0.00114 -0.00229 -0.00342 1.10714 D28 -2.00832 0.00008 -0.00049 -0.00378 -0.00425 -2.01258 D29 3.07725 0.00047 -0.00129 0.01587 0.01454 3.09179 D30 -0.04163 0.00053 -0.00064 0.01437 0.01370 -0.02792 D31 1.00602 -0.00058 -0.00452 -0.00066 -0.00514 1.00088 D32 -1.03805 -0.00027 -0.00338 0.00022 -0.00313 -1.04117 D33 3.12799 -0.00043 -0.00265 -0.00167 -0.00426 3.12373 D34 0.89605 -0.00046 0.00145 -0.00715 -0.00571 0.89034 D35 -2.24327 -0.00024 0.00145 -0.00003 0.00143 -2.24184 D36 -1.04864 -0.00016 0.00027 -0.00527 -0.00501 -1.05364 D37 2.09524 0.00005 0.00027 0.00185 0.00213 2.09737 D38 3.11992 0.00022 -0.00031 0.00220 0.00187 3.12179 D39 -0.01939 0.00044 -0.00031 0.00933 0.00900 -0.01039 D40 0.92437 0.00022 0.00534 -0.00943 -0.00408 0.92029 D41 -1.07946 -0.00009 -0.00243 0.00146 -0.00098 -1.08044 D42 2.94104 0.00045 0.00505 -0.00761 -0.00258 2.93846 D43 0.93721 0.00014 -0.00272 0.00327 0.00052 0.93774 D44 -1.18807 0.00007 0.00522 -0.01282 -0.00760 -1.19567 D45 3.09129 -0.00023 -0.00255 -0.00193 -0.00449 3.08679 D46 0.02148 0.00051 0.00070 0.01090 0.01160 0.03307 D47 3.13851 0.00046 -0.00006 0.01259 0.01254 -3.13213 D48 -3.12257 0.00029 0.00069 0.00323 0.00393 -3.11864 D49 -0.00554 0.00023 -0.00006 0.00492 0.00487 -0.00066 D50 0.05704 0.00047 0.00432 -0.00031 0.00402 0.06106 D51 -1.87459 -0.00063 0.00130 0.00360 0.00492 -1.86967 Item Value Threshold Converged? Maximum Force 0.004035 0.000450 NO RMS Force 0.000763 0.000300 NO Maximum Displacement 0.021841 0.001800 NO RMS Displacement 0.005854 0.001200 NO Predicted change in Energy=-1.728850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.859745 1.993734 0.304165 2 6 0 1.088653 0.906998 0.262579 3 6 0 1.498615 -0.423700 -0.253887 4 6 0 2.701107 -0.715364 -0.754507 5 1 0 2.884516 2.010140 -0.043092 6 6 0 -0.357632 0.918259 0.750812 7 6 0 0.384102 -1.440339 -0.167359 8 1 0 3.501651 0.005571 -0.839943 9 6 0 -0.201359 -1.443514 1.208170 10 6 0 -0.562133 -0.247056 1.696748 11 1 0 -0.294098 -2.387255 1.731648 12 1 0 -0.991276 -0.063375 2.670530 13 1 0 1.522666 2.952419 0.672567 14 1 0 2.970350 -1.690029 -1.133959 15 8 0 -0.341591 -0.452465 -2.552407 16 16 0 -0.963990 -0.732447 -1.265720 17 8 0 -1.218205 0.691779 -0.381549 18 1 0 0.687263 -2.440345 -0.528109 19 1 0 -0.702794 1.898307 1.139115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333157 0.000000 3 C 2.507155 1.485114 0.000000 4 C 3.027853 2.503304 1.334794 0.000000 5 H 1.082133 2.129667 2.808689 2.822787 0.000000 6 C 2.504576 1.526511 2.501185 3.780290 3.511980 7 C 3.767322 2.488218 1.511019 2.497767 4.263017 8 H 2.820928 2.801907 2.130701 1.080702 2.243686 9 C 4.108534 2.843093 2.463238 3.578632 4.797500 10 C 3.581330 2.472605 2.843038 4.108125 4.472289 11 H 5.086238 3.862935 3.318391 4.236441 5.708797 12 H 4.237888 3.326553 3.857668 5.078352 5.165749 13 H 1.080934 2.130776 3.501011 4.108272 1.804077 14 H 4.107525 3.497950 2.131694 1.080022 3.858576 15 O 4.357726 3.437715 2.944551 3.543949 4.771672 16 S 4.227302 3.039214 2.680215 3.700617 4.881352 17 O 3.411608 2.404748 2.939677 4.180927 4.322609 18 H 4.661379 3.462803 2.190970 2.661274 4.986981 19 H 2.696822 2.227171 3.489752 4.690801 3.778744 6 7 8 9 10 6 C 0.000000 7 C 2.637459 0.000000 8 H 4.272887 3.501733 0.000000 9 C 2.410719 1.494943 4.472907 0.000000 10 C 1.514786 2.407110 4.797183 1.341781 0.000000 11 H 3.448551 2.227741 5.171693 1.083179 2.157200 12 H 2.247316 3.441120 5.702154 2.160382 1.079886 13 H 2.771181 4.614989 3.858495 4.752195 3.953729 14 H 4.629362 2.772244 1.801051 3.950453 4.751159 15 O 3.576366 2.681600 4.232356 3.891501 4.259830 16 S 2.675612 1.877461 4.546197 2.684651 3.028747 17 O 1.440180 2.675666 4.791455 2.849676 2.373006 18 H 3.742681 1.105468 3.741728 2.190430 3.364742 19 H 1.109239 3.746301 5.017616 3.379936 2.221109 11 12 13 14 15 11 H 0.000000 12 H 2.601534 0.000000 13 H 5.738850 4.405311 0.000000 14 H 4.399369 5.728405 5.187644 0.000000 15 O 4.700935 5.277552 5.046697 3.809529 0.000000 16 S 3.488747 3.992802 4.849603 4.051340 1.456480 17 O 3.847080 3.152291 3.705944 4.876794 2.605834 18 H 2.464221 4.324207 5.587614 2.478410 3.017945 19 H 4.345592 2.505324 2.506290 5.615604 4.391347 16 17 18 19 16 S 0.000000 17 O 1.695525 0.000000 18 H 2.487493 3.669126 0.000000 19 H 3.573838 2.008426 4.851370 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.508124 0.099416 -1.100722 2 6 0 1.374464 0.197838 -0.406145 3 6 0 0.853895 -0.816323 0.545721 4 6 0 1.450643 -1.974671 0.835198 5 1 0 3.174504 -0.750673 -1.035165 6 6 0 0.449526 1.406067 -0.528240 7 6 0 -0.462495 -0.402271 1.161234 8 1 0 2.382297 -2.292601 0.389263 9 6 0 -0.360534 0.987185 1.703331 10 6 0 0.123502 1.913092 0.861441 11 1 0 -0.666533 1.170041 2.726174 12 1 0 0.272277 2.958663 1.086832 13 1 0 2.849081 0.851208 -1.798559 14 1 0 1.044648 -2.700558 1.524186 15 8 0 -1.533295 -1.528722 -1.024053 16 16 0 -1.627469 -0.265770 -0.304735 17 8 0 -0.791145 0.967590 -1.113554 18 1 0 -0.846387 -1.140603 1.888937 19 1 0 0.802400 2.183899 -1.235959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3573053 1.1234290 0.9715898 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 353.0122641586 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000880 0.001762 -0.004023 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.323038931693E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9991 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 0.000013402 0.000137097 -0.000231448 2 6 0.000400904 -0.000461376 -0.000199273 3 6 -0.000994881 0.000175459 0.000652925 4 6 0.000410806 -0.000084962 -0.000311277 5 1 -0.000001681 -0.000021953 0.000076482 6 6 0.000978784 0.000710512 0.001797488 7 6 0.000527975 -0.000804655 0.001667403 8 1 -0.000019862 0.000017387 0.000041269 9 6 0.000843848 -0.000800981 -0.001451707 10 6 -0.000011584 0.000856952 0.000832497 11 1 -0.000124740 0.000097270 -0.000195464 12 1 0.000013925 0.000088321 -0.000216727 13 1 0.000012766 -0.000022325 0.000194604 14 1 0.000000235 0.000011544 0.000069649 15 8 -0.000673289 0.000006145 -0.000607154 16 16 0.001416785 -0.001665299 -0.001481276 17 8 -0.002699979 0.001575003 -0.000939154 18 1 -0.000443656 0.000417446 0.000081022 19 1 0.000350240 -0.000231585 0.000220142 ------------------------------------------------------------------- Cartesian Forces: Max 0.002699979 RMS 0.000780425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002680871 RMS 0.000452891 Search for a local minimum. Step number 14 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 12 13 14 DE= -1.53D-04 DEPred=-1.73D-04 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 7.69D-02 DXNew= 2.7659D+00 2.3065D-01 Trust test= 8.83D-01 RLast= 7.69D-02 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00672 0.01263 0.01331 0.01536 0.01881 Eigenvalues --- 0.02006 0.02352 0.02669 0.02782 0.02838 Eigenvalues --- 0.02850 0.02886 0.04118 0.04315 0.06343 Eigenvalues --- 0.06547 0.07618 0.10242 0.10634 0.11630 Eigenvalues --- 0.12778 0.15119 0.15890 0.15996 0.15998 Eigenvalues --- 0.16002 0.16047 0.16541 0.17388 0.20496 Eigenvalues --- 0.24416 0.24984 0.25167 0.29286 0.30222 Eigenvalues --- 0.32342 0.33054 0.34778 0.35359 0.35389 Eigenvalues --- 0.35399 0.35438 0.35513 0.35532 0.37746 Eigenvalues --- 0.43321 0.48773 0.53491 0.57113 0.60595 Eigenvalues --- 0.81782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-3.87299806D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89224 0.10776 Iteration 1 RMS(Cart)= 0.00356332 RMS(Int)= 0.00001287 Iteration 2 RMS(Cart)= 0.00001141 RMS(Int)= 0.00000589 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51930 0.00009 -0.00007 0.00065 0.00058 2.51988 R2 2.04493 -0.00003 0.00004 -0.00012 -0.00008 2.04486 R3 2.04267 0.00004 -0.00004 0.00027 0.00023 2.04290 R4 2.80646 -0.00009 -0.00005 -0.00029 -0.00035 2.80611 R5 2.88469 0.00019 -0.00110 0.00220 0.00109 2.88578 R6 2.52239 0.00044 -0.00008 0.00105 0.00097 2.52337 R7 2.85541 -0.00020 -0.00002 -0.00127 -0.00129 2.85412 R8 2.04223 -0.00001 -0.00006 0.00013 0.00007 2.04230 R9 2.04095 -0.00003 0.00000 -0.00011 -0.00012 2.04083 R10 2.86253 -0.00012 -0.00176 0.00194 0.00017 2.86270 R11 2.72155 0.00268 0.00307 0.00564 0.00871 2.73025 R12 2.09616 -0.00024 0.00000 -0.00111 -0.00111 2.09505 R13 2.82503 -0.00110 -0.00093 -0.00036 -0.00128 2.82375 R14 3.54789 0.00073 0.00007 0.00142 0.00149 3.54938 R15 2.08903 -0.00053 -0.00007 -0.00132 -0.00139 2.08764 R16 2.53560 0.00108 0.00017 0.00179 0.00195 2.53755 R17 2.04691 -0.00017 -0.00017 0.00002 -0.00015 2.04676 R18 2.04069 -0.00019 -0.00012 -0.00014 -0.00026 2.04043 R19 2.75235 0.00025 0.00012 0.00017 0.00030 2.75265 R20 3.20408 0.00214 -0.00144 0.00628 0.00485 3.20892 A1 2.15326 0.00002 -0.00005 0.00023 0.00017 2.15343 A2 2.15704 -0.00004 0.00009 -0.00043 -0.00034 2.15669 A3 1.97277 0.00003 -0.00004 0.00029 0.00025 1.97301 A4 2.19147 0.00006 -0.00023 0.00027 0.00004 2.19151 A5 2.13177 -0.00012 0.00001 -0.00106 -0.00104 2.13073 A6 1.95992 0.00007 0.00022 0.00078 0.00101 1.96092 A7 2.18328 -0.00028 0.00011 -0.00095 -0.00084 2.18245 A8 1.95987 0.00042 -0.00020 0.00151 0.00131 1.96118 A9 2.13998 -0.00014 0.00008 -0.00056 -0.00048 2.13950 A10 2.15463 -0.00005 0.00006 -0.00043 -0.00037 2.15426 A11 2.15742 0.00001 0.00002 0.00013 0.00015 2.15756 A12 1.97097 0.00004 -0.00006 0.00031 0.00024 1.97121 A13 1.89860 -0.00045 0.00071 -0.00168 -0.00097 1.89763 A14 1.88968 0.00024 -0.00086 0.00132 0.00045 1.89013 A15 1.99687 0.00015 0.00106 -0.00227 -0.00119 1.99567 A16 1.86434 0.00003 -0.00033 0.00105 0.00071 1.86505 A17 2.00323 0.00002 0.00078 -0.00181 -0.00102 2.00221 A18 1.80107 0.00005 -0.00174 0.00420 0.00246 1.80353 A19 1.92088 -0.00036 -0.00027 -0.00054 -0.00081 1.92008 A20 1.81567 0.00013 0.00004 -0.00059 -0.00056 1.81511 A21 1.96890 0.00029 -0.00050 0.00422 0.00372 1.97261 A22 1.83163 0.00040 0.00030 -0.00166 -0.00137 1.83026 A23 1.98859 0.00000 0.00012 0.00029 0.00040 1.98899 A24 1.92525 -0.00045 0.00038 -0.00228 -0.00190 1.92335 A25 2.02467 0.00031 0.00013 0.00080 0.00092 2.02559 A26 2.07151 -0.00021 -0.00027 0.00018 -0.00009 2.07142 A27 2.18696 -0.00009 0.00015 -0.00096 -0.00081 2.18615 A28 2.00677 -0.00006 0.00012 0.00058 0.00069 2.00746 A29 2.07820 -0.00011 -0.00020 -0.00034 -0.00054 2.07766 A30 2.19799 0.00016 0.00008 -0.00030 -0.00023 2.19776 A31 1.85716 0.00117 -0.00003 0.00815 0.00811 1.86527 A32 1.69038 0.00014 0.00013 0.00446 0.00458 1.69496 A33 1.94258 0.00002 0.00027 -0.00244 -0.00221 1.94037 A34 2.04038 -0.00087 -0.00007 -0.00642 -0.00648 2.03390 D1 -0.00042 0.00001 0.00017 -0.00106 -0.00089 -0.00131 D2 -3.13342 -0.00014 -0.00164 -0.00028 -0.00193 -3.13534 D3 3.12330 0.00024 0.00011 0.00607 0.00618 3.12948 D4 -0.00969 0.00008 -0.00171 0.00685 0.00514 -0.00456 D5 -0.00411 -0.00005 -0.00120 0.00350 0.00230 -0.00181 D6 -3.13523 -0.00011 -0.00108 0.00363 0.00255 -3.13268 D7 3.12962 0.00010 0.00046 0.00278 0.00324 3.13286 D8 -0.00151 0.00003 0.00058 0.00290 0.00349 0.00198 D9 -2.26750 0.00004 0.00080 -0.00367 -0.00287 -2.27037 D10 1.99582 0.00011 0.00128 -0.00472 -0.00343 1.99239 D11 -0.00161 -0.00020 0.00340 -0.00948 -0.00609 -0.00770 D12 0.88165 -0.00010 -0.00081 -0.00298 -0.00378 0.87787 D13 -1.13821 -0.00003 -0.00032 -0.00403 -0.00434 -1.14256 D14 -3.13564 -0.00034 0.00180 -0.00879 -0.00700 3.14055 D15 -0.00927 -0.00001 0.00098 -0.00086 0.00012 -0.00915 D16 -3.12944 -0.00009 0.00016 -0.00137 -0.00121 -3.13065 D17 3.12083 0.00006 0.00084 -0.00098 -0.00014 3.12068 D18 0.00066 -0.00001 0.00002 -0.00150 -0.00148 -0.00082 D19 -0.87623 -0.00003 -0.00013 -0.00103 -0.00115 -0.87738 D20 1.07813 0.00034 0.00012 -0.00345 -0.00333 1.07480 D21 -3.11850 0.00003 0.00034 -0.00435 -0.00401 -3.12252 D22 2.27553 -0.00009 -0.00001 -0.00090 -0.00091 2.27462 D23 -2.05330 0.00027 0.00024 -0.00332 -0.00308 -2.05638 D24 0.03325 -0.00003 0.00045 -0.00422 -0.00377 0.02949 D25 -0.92900 0.00002 0.00120 -0.00050 0.00070 -0.92830 D26 2.23447 0.00000 0.00129 0.00259 0.00388 2.23835 D27 1.10714 0.00009 0.00037 0.00075 0.00111 1.10825 D28 -2.01258 0.00008 0.00046 0.00384 0.00430 -2.00828 D29 3.09179 0.00019 -0.00157 0.00559 0.00403 3.09582 D30 -0.02792 0.00018 -0.00148 0.00869 0.00721 -0.02071 D31 1.00088 -0.00051 0.00055 -0.00213 -0.00157 0.99930 D32 -1.04117 -0.00012 0.00034 -0.00138 -0.00104 -1.04222 D33 3.12373 -0.00019 0.00046 -0.00188 -0.00143 3.12230 D34 0.89034 -0.00016 0.00061 -0.00295 -0.00233 0.88801 D35 -2.24184 -0.00006 -0.00015 -0.00467 -0.00483 -2.24666 D36 -1.05364 -0.00036 0.00054 -0.00121 -0.00067 -1.05431 D37 2.09737 -0.00026 -0.00023 -0.00294 -0.00316 2.09420 D38 3.12179 -0.00007 -0.00020 0.00256 0.00237 3.12415 D39 -0.01039 0.00003 -0.00097 0.00084 -0.00013 -0.01052 D40 0.92029 0.00033 0.00044 0.00126 0.00171 0.92200 D41 -1.08044 -0.00006 0.00011 0.00002 0.00012 -1.08032 D42 2.93846 0.00015 0.00028 -0.00026 0.00003 2.93849 D43 0.93774 -0.00024 -0.00006 -0.00150 -0.00156 0.93618 D44 -1.19567 0.00014 0.00082 -0.00222 -0.00138 -1.19705 D45 3.08679 -0.00026 0.00048 -0.00345 -0.00298 3.08382 D46 0.03307 0.00012 -0.00125 0.00369 0.00245 0.03552 D47 -3.13213 0.00012 -0.00135 0.00035 -0.00100 -3.13313 D48 -3.11864 0.00001 -0.00042 0.00555 0.00513 -3.11351 D49 -0.00066 0.00002 -0.00052 0.00221 0.00169 0.00103 D50 0.06106 0.00036 -0.00043 0.00208 0.00165 0.06270 D51 -1.86967 -0.00101 -0.00053 -0.00833 -0.00885 -1.87852 Item Value Threshold Converged? Maximum Force 0.002681 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.017612 0.001800 NO RMS Displacement 0.003563 0.001200 NO Predicted change in Energy=-4.013866D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.858784 1.994597 0.299859 2 6 0 1.088479 0.906824 0.261006 3 6 0 1.499300 -0.424488 -0.252656 4 6 0 2.703395 -0.715911 -0.750926 5 1 0 2.883604 2.011141 -0.047120 6 6 0 -0.357581 0.919051 0.751679 7 6 0 0.386311 -1.441891 -0.167442 8 1 0 3.503318 0.005860 -0.835610 9 6 0 -0.199994 -1.444518 1.206992 10 6 0 -0.560316 -0.247297 1.696870 11 1 0 -0.296454 -2.388484 1.729227 12 1 0 -0.990705 -0.064552 2.670124 13 1 0 1.522325 2.952369 0.671546 14 1 0 2.974605 -1.691024 -1.127641 15 8 0 -0.350911 -0.448577 -2.556496 16 16 0 -0.962547 -0.732725 -1.265391 17 8 0 -1.223442 0.694374 -0.382878 18 1 0 0.686264 -2.441703 -0.529159 19 1 0 -0.698845 1.898271 1.143819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333465 0.000000 3 C 2.507284 1.484929 0.000000 4 C 3.027271 2.503044 1.335307 0.000000 5 H 1.082092 2.130008 2.809063 2.822168 0.000000 6 C 2.504639 1.527089 2.502358 3.781600 3.512267 7 C 3.767757 2.488588 1.510336 2.497275 4.263142 8 H 2.819372 2.801027 2.130991 1.080741 2.242079 9 C 4.109619 2.843213 2.461429 3.576868 4.798224 10 C 3.581867 2.472292 2.841490 4.106473 4.472430 11 H 5.089159 3.864294 3.318113 4.236479 5.711819 12 H 4.240028 3.327225 3.856465 5.076832 5.167416 13 H 1.081056 2.130966 3.501120 4.107874 1.804292 14 H 4.106898 3.497803 2.132191 1.079961 3.857698 15 O 4.360116 3.441987 2.954918 3.558137 4.775906 16 S 4.224713 3.037221 2.679800 3.701903 4.879125 17 O 3.414209 2.409294 2.946546 4.188605 4.326018 18 H 4.662921 3.463925 2.192405 2.663899 4.988837 19 H 2.694998 2.226399 3.489584 4.690335 3.776905 6 7 8 9 10 6 C 0.000000 7 C 2.640493 0.000000 8 H 4.273166 3.501166 0.000000 9 C 2.412178 1.494265 4.471056 0.000000 10 C 1.514878 2.408073 4.794858 1.342814 0.000000 11 H 3.449511 2.227007 5.171995 1.083100 2.157626 12 H 2.246943 3.441658 5.700120 2.161084 1.079747 13 H 2.770351 4.615619 3.857171 4.752441 3.953042 14 H 4.631177 2.771880 1.801176 3.948336 4.749513 15 O 3.579731 2.690307 4.245356 3.895962 4.263272 16 S 2.676363 1.878250 4.546885 2.683433 3.028600 17 O 1.444788 2.683531 4.798049 2.854818 2.377358 18 H 3.744974 1.104734 3.744365 2.189533 3.365202 19 H 1.108651 3.748820 5.015729 3.380396 2.220027 11 12 13 14 15 11 H 0.000000 12 H 2.601524 0.000000 13 H 5.740326 4.405842 0.000000 14 H 4.398632 5.726440 5.187224 0.000000 15 O 4.704639 5.279619 5.049327 3.826795 0.000000 16 S 3.486109 3.991933 4.848322 4.054439 1.456637 17 O 3.850234 3.154514 3.708043 4.885529 2.606197 18 H 2.463508 4.324174 5.588981 2.481573 3.026282 19 H 4.345214 2.503491 2.503549 5.615764 4.395576 16 17 18 19 16 S 0.000000 17 O 1.698089 0.000000 18 H 2.486206 3.674691 0.000000 19 H 3.577146 2.013796 4.853119 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.503466 0.101117 -1.109580 2 6 0 1.372745 0.198720 -0.409527 3 6 0 0.857322 -0.815751 0.544518 4 6 0 1.458456 -1.972835 0.832339 5 1 0 3.171193 -0.748072 -1.046789 6 6 0 0.447752 1.408073 -0.527236 7 6 0 -0.457639 -0.406070 1.164319 8 1 0 2.389524 -2.287971 0.383114 9 6 0 -0.356691 0.982621 1.706699 10 6 0 0.125355 1.911094 0.864843 11 1 0 -0.663763 1.164959 2.729227 12 1 0 0.271899 2.956588 1.091384 13 1 0 2.843156 0.856071 -1.804805 14 1 0 1.057516 -2.699210 1.523671 15 8 0 -1.540919 -1.525861 -1.028926 16 16 0 -1.626397 -0.267922 -0.299492 17 8 0 -0.798118 0.970799 -1.113761 18 1 0 -0.841616 -1.144597 1.890663 19 1 0 0.802133 2.187658 -1.231344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3558770 1.1210795 0.9713427 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 352.8678751441 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000802 -0.001392 -0.000417 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.323461732542E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9991 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 -0.000083183 -0.000258535 0.000227736 2 6 -0.000073275 -0.000117481 -0.000264379 3 6 -0.000099000 0.000078134 0.000097330 4 6 -0.000038683 0.000075300 -0.000044750 5 1 -0.000042744 0.000003674 -0.000043073 6 6 0.000260792 -0.000045991 0.000206266 7 6 0.000068824 0.000169757 0.001289981 8 1 -0.000035530 -0.000011021 0.000024464 9 6 0.000208930 0.000274006 -0.000738970 10 6 -0.000070096 -0.000024595 -0.000252991 11 1 -0.000009694 0.000087868 -0.000081786 12 1 0.000064535 0.000057000 -0.000147461 13 1 -0.000031258 -0.000007810 -0.000054377 14 1 -0.000026811 0.000018751 0.000052964 15 8 -0.000291081 -0.000165861 0.000131251 16 16 0.000278098 -0.001054998 -0.001597526 17 8 0.000009162 0.000885241 0.001283064 18 1 -0.000139062 0.000213155 -0.000014862 19 1 0.000050074 -0.000176591 -0.000072880 ------------------------------------------------------------------- Cartesian Forces: Max 0.001597526 RMS 0.000402992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001247766 RMS 0.000210567 Search for a local minimum. Step number 15 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 12 13 14 15 DE= -4.23D-05 DEPred=-4.01D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-02 DXNew= 2.7659D+00 8.8655D-02 Trust test= 1.05D+00 RLast= 2.96D-02 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00705 0.01264 0.01321 0.01527 0.01878 Eigenvalues --- 0.01997 0.02361 0.02681 0.02768 0.02842 Eigenvalues --- 0.02867 0.02902 0.03941 0.04177 0.06328 Eigenvalues --- 0.06534 0.07572 0.10435 0.10603 0.11621 Eigenvalues --- 0.12327 0.15158 0.15915 0.15978 0.15997 Eigenvalues --- 0.16001 0.16030 0.16652 0.17993 0.20440 Eigenvalues --- 0.24544 0.24985 0.26071 0.29321 0.29644 Eigenvalues --- 0.32186 0.33085 0.34147 0.35374 0.35383 Eigenvalues --- 0.35400 0.35436 0.35516 0.35538 0.36531 Eigenvalues --- 0.42587 0.45954 0.53936 0.57108 0.65030 Eigenvalues --- 0.81705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-8.11435023D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07376 -0.04551 -0.02825 Iteration 1 RMS(Cart)= 0.00156719 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51988 -0.00030 0.00006 -0.00036 -0.00029 2.51959 R2 2.04486 -0.00003 -0.00002 -0.00007 -0.00009 2.04477 R3 2.04290 -0.00002 0.00003 -0.00001 0.00002 2.04292 R4 2.80611 -0.00033 -0.00001 -0.00117 -0.00118 2.80493 R5 2.88578 -0.00032 0.00037 -0.00033 0.00004 2.88582 R6 2.52337 -0.00012 0.00009 -0.00007 0.00002 2.52339 R7 2.85412 -0.00015 -0.00009 -0.00085 -0.00094 2.85318 R8 2.04230 -0.00004 0.00002 -0.00005 -0.00003 2.04227 R9 2.04083 -0.00004 -0.00001 -0.00014 -0.00015 2.04068 R10 2.86270 -0.00052 0.00047 -0.00097 -0.00050 2.86221 R11 2.73025 -0.00037 -0.00016 -0.00069 -0.00085 2.72940 R12 2.09505 -0.00020 -0.00008 -0.00066 -0.00074 2.09431 R13 2.82375 -0.00081 0.00015 -0.00222 -0.00207 2.82168 R14 3.54938 0.00030 0.00009 0.00272 0.00281 3.55219 R15 2.08764 -0.00023 -0.00008 -0.00074 -0.00082 2.08682 R16 2.53755 -0.00026 0.00010 -0.00045 -0.00035 2.53720 R17 2.04676 -0.00012 0.00003 -0.00019 -0.00015 2.04661 R18 2.04043 -0.00015 0.00001 -0.00035 -0.00033 2.04009 R19 2.75265 -0.00027 -0.00001 -0.00103 -0.00104 2.75160 R20 3.20892 0.00125 0.00073 0.00264 0.00338 3.21230 A1 2.15343 0.00000 0.00003 0.00015 0.00017 2.15361 A2 2.15669 -0.00002 -0.00005 -0.00019 -0.00024 2.15646 A3 1.97301 0.00002 0.00003 0.00001 0.00004 1.97306 A4 2.19151 0.00003 0.00006 0.00023 0.00029 2.19181 A5 2.13073 -0.00008 -0.00008 -0.00029 -0.00037 2.13036 A6 1.96092 0.00005 0.00002 0.00007 0.00009 1.96101 A7 2.18245 -0.00007 -0.00009 -0.00027 -0.00036 2.18208 A8 1.96118 0.00001 0.00015 0.00009 0.00024 1.96142 A9 2.13950 0.00005 -0.00006 0.00018 0.00013 2.13963 A10 2.15426 -0.00001 -0.00004 -0.00005 -0.00009 2.15417 A11 2.15756 -0.00002 0.00001 -0.00005 -0.00005 2.15752 A12 1.97121 0.00004 0.00003 0.00012 0.00016 1.97137 A13 1.89763 -0.00002 -0.00026 0.00059 0.00033 1.89795 A14 1.89013 0.00011 0.00026 0.00036 0.00062 1.89075 A15 1.99567 0.00003 -0.00037 -0.00047 -0.00084 1.99483 A16 1.86505 -0.00013 0.00014 -0.00173 -0.00159 1.86347 A17 2.00221 0.00004 -0.00028 0.00006 -0.00023 2.00198 A18 1.80353 -0.00004 0.00064 0.00110 0.00174 1.80527 A19 1.92008 -0.00009 0.00001 0.00174 0.00175 1.92183 A20 1.81511 0.00021 -0.00005 -0.00047 -0.00052 1.81459 A21 1.97261 0.00003 0.00041 0.00074 0.00115 1.97376 A22 1.83026 0.00011 -0.00018 -0.00031 -0.00049 1.82978 A23 1.98899 0.00004 0.00000 0.00038 0.00037 1.98936 A24 1.92335 -0.00029 -0.00024 -0.00232 -0.00255 1.92080 A25 2.02559 0.00020 0.00004 0.00078 0.00082 2.02641 A26 2.07142 -0.00012 0.00006 -0.00006 0.00000 2.07143 A27 2.18615 -0.00008 -0.00010 -0.00073 -0.00082 2.18532 A28 2.00746 -0.00001 0.00002 -0.00056 -0.00054 2.00692 A29 2.07766 -0.00008 0.00001 0.00018 0.00020 2.07785 A30 2.19776 0.00009 -0.00004 0.00038 0.00034 2.19810 A31 1.86527 0.00037 0.00061 0.00238 0.00299 1.86826 A32 1.69496 -0.00062 0.00030 -0.00290 -0.00259 1.69237 A33 1.94037 0.00023 -0.00023 0.00159 0.00135 1.94173 A34 2.03390 0.00018 -0.00046 0.00186 0.00140 2.03530 D1 -0.00131 0.00010 -0.00011 0.00333 0.00322 0.00190 D2 -3.13534 -0.00001 0.00029 0.00050 0.00079 -3.13455 D3 3.12948 0.00001 0.00043 0.00025 0.00068 3.13016 D4 -0.00456 -0.00010 0.00083 -0.00257 -0.00174 -0.00630 D5 -0.00181 0.00001 0.00049 -0.00378 -0.00330 -0.00511 D6 -3.13268 -0.00005 0.00047 -0.00395 -0.00348 -3.13616 D7 3.13286 0.00011 0.00012 -0.00120 -0.00108 3.13178 D8 0.00198 0.00006 0.00010 -0.00137 -0.00126 0.00072 D9 -2.27037 -0.00005 -0.00042 0.00262 0.00220 -2.26817 D10 1.99239 0.00006 -0.00059 0.00416 0.00357 1.99596 D11 -0.00770 0.00001 -0.00134 0.00283 0.00149 -0.00620 D12 0.87787 -0.00014 -0.00007 0.00014 0.00007 0.87794 D13 -1.14256 -0.00004 -0.00024 0.00167 0.00144 -1.14112 D14 3.14055 -0.00008 -0.00099 0.00035 -0.00064 3.13991 D15 -0.00915 -0.00002 -0.00025 -0.00018 -0.00042 -0.00957 D16 -3.13065 -0.00006 -0.00013 -0.00166 -0.00179 -3.13244 D17 3.12068 0.00004 -0.00023 0.00001 -0.00023 3.12046 D18 -0.00082 0.00000 -0.00011 -0.00148 -0.00159 -0.00241 D19 -0.87738 0.00006 -0.00005 0.00256 0.00251 -0.87487 D20 1.07480 0.00026 -0.00028 0.00270 0.00242 1.07722 D21 -3.12252 0.00006 -0.00038 0.00000 -0.00038 -3.12290 D22 2.27462 0.00001 -0.00006 0.00240 0.00234 2.27696 D23 -2.05638 0.00020 -0.00029 0.00254 0.00225 -2.05413 D24 0.02949 0.00000 -0.00040 -0.00016 -0.00056 0.02893 D25 -0.92830 0.00009 -0.00026 -0.00019 -0.00045 -0.92875 D26 2.23835 0.00001 -0.00005 -0.00036 -0.00041 2.23794 D27 1.10825 0.00014 -0.00001 -0.00039 -0.00040 1.10785 D28 -2.00828 0.00005 0.00020 -0.00056 -0.00036 -2.00864 D29 3.09582 0.00003 0.00071 -0.00011 0.00060 3.09642 D30 -0.02071 -0.00005 0.00092 -0.00028 0.00064 -0.02007 D31 0.99930 -0.00010 -0.00026 -0.00237 -0.00263 0.99667 D32 -1.04222 -0.00006 -0.00017 -0.00233 -0.00250 -1.04471 D33 3.12230 -0.00003 -0.00023 -0.00215 -0.00237 3.11993 D34 0.88801 -0.00005 -0.00033 -0.00273 -0.00307 0.88494 D35 -2.24666 0.00002 -0.00032 -0.00192 -0.00224 -2.24890 D36 -1.05431 -0.00031 -0.00019 -0.00279 -0.00298 -1.05729 D37 2.09420 -0.00024 -0.00017 -0.00198 -0.00215 2.09206 D38 3.12415 -0.00005 0.00023 0.00006 0.00029 3.12444 D39 -0.01052 0.00002 0.00025 0.00088 0.00112 -0.00939 D40 0.92200 0.00007 0.00001 -0.00086 -0.00085 0.92115 D41 -1.08032 -0.00004 -0.00002 -0.00210 -0.00212 -1.08243 D42 2.93849 0.00010 -0.00007 0.00075 0.00068 2.93918 D43 0.93618 -0.00001 -0.00010 -0.00049 -0.00059 0.93559 D44 -1.19705 0.00006 -0.00032 -0.00027 -0.00058 -1.19764 D45 3.08382 -0.00005 -0.00035 -0.00151 -0.00186 3.08196 D46 0.03552 -0.00004 0.00051 0.00173 0.00224 0.03776 D47 -3.13313 0.00005 0.00028 0.00191 0.00219 -3.13094 D48 -3.11351 -0.00011 0.00049 0.00086 0.00135 -3.11216 D49 0.00103 -0.00002 0.00026 0.00104 0.00130 0.00232 D50 0.06270 0.00008 0.00023 0.00231 0.00254 0.06525 D51 -1.87852 -0.00011 -0.00051 0.00056 0.00005 -1.87847 Item Value Threshold Converged? Maximum Force 0.001248 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.004639 0.001800 NO RMS Displacement 0.001567 0.001200 NO Predicted change in Energy=-8.530096D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.859497 1.993936 0.301613 2 6 0 1.088800 0.906712 0.260588 3 6 0 1.499389 -0.424108 -0.252731 4 6 0 2.703225 -0.714855 -0.752056 5 1 0 2.884074 2.011079 -0.045906 6 6 0 -0.357237 0.919149 0.751397 7 6 0 0.387514 -1.441850 -0.165880 8 1 0 3.502380 0.007590 -0.838024 9 6 0 -0.200791 -1.443725 1.206508 10 6 0 -0.560411 -0.246650 1.696750 11 1 0 -0.298908 -2.387434 1.728732 12 1 0 -0.990398 -0.063655 2.669940 13 1 0 1.522744 2.951418 0.673805 14 1 0 2.975189 -1.690265 -1.127229 15 8 0 -0.353136 -0.450545 -2.558948 16 16 0 -0.961850 -0.734797 -1.267108 17 8 0 -1.223577 0.692571 -0.381840 18 1 0 0.686300 -2.441563 -0.527509 19 1 0 -0.697215 1.898310 1.143700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333309 0.000000 3 C 2.506772 1.484305 0.000000 4 C 3.026490 2.502259 1.335321 0.000000 5 H 1.082045 2.129924 2.808961 2.821714 0.000000 6 C 2.504273 1.527112 2.501934 3.781107 3.511994 7 C 3.766949 2.487855 1.509838 2.496927 4.262620 8 H 2.818404 2.800132 2.130940 1.080725 2.241366 9 C 4.108666 2.842950 2.461628 3.577784 4.797980 10 C 3.580864 2.472388 2.841609 4.106968 4.471987 11 H 5.088397 3.864270 3.318843 4.238471 5.712060 12 H 4.238461 3.327108 3.856289 5.077102 5.166417 13 H 1.081066 2.130699 3.500456 4.107089 1.804285 14 H 4.106055 3.496968 2.132108 1.079881 3.857137 15 O 4.365093 3.445447 2.958240 3.560345 4.780638 16 S 4.226922 3.038680 2.680147 3.701142 4.880810 17 O 3.415553 2.409493 2.945876 4.187802 4.327136 18 H 4.662347 3.463242 2.192428 2.664569 4.988805 19 H 2.693517 2.225534 3.488368 4.688871 3.775382 6 7 8 9 10 6 C 0.000000 7 C 2.640145 0.000000 8 H 4.272452 3.500721 0.000000 9 C 2.411385 1.493170 4.472126 0.000000 10 C 1.514615 2.407583 4.795413 1.342629 0.000000 11 H 3.448489 2.225951 5.174377 1.083019 2.156934 12 H 2.246687 3.440921 5.700521 2.160950 1.079571 13 H 2.769560 4.614610 3.856256 4.750961 3.951403 14 H 4.630695 2.771635 1.801189 3.948919 4.749668 15 O 3.582522 2.694072 4.246937 3.897214 4.265618 16 S 2.678705 1.879737 4.545834 2.683387 3.030494 17 O 1.444337 2.682910 4.797080 2.851790 2.375387 18 H 3.744189 1.104298 3.745007 2.188476 3.364410 19 H 1.108261 3.748107 5.013846 3.379287 2.219331 11 12 13 14 15 11 H 0.000000 12 H 2.600765 0.000000 13 H 5.738870 4.403532 0.000000 14 H 4.400258 5.726275 5.186380 0.000000 15 O 4.705176 5.281766 5.054005 3.829422 0.000000 16 S 3.485076 3.993944 4.850622 4.053734 1.456085 17 O 3.846552 3.152715 3.709319 4.884992 2.608483 18 H 2.462557 4.323128 5.588116 2.482564 3.028419 19 H 4.343789 2.502932 2.501610 5.614404 4.398308 16 17 18 19 16 S 0.000000 17 O 1.699877 0.000000 18 H 2.485247 3.673097 0.000000 19 H 3.579843 2.014481 4.851963 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.505015 0.093130 -1.108583 2 6 0 1.373734 0.193818 -0.410172 3 6 0 0.855384 -0.817406 0.544762 4 6 0 1.452564 -1.976526 0.832683 5 1 0 3.169929 -0.758197 -1.045721 6 6 0 0.452734 1.406108 -0.529262 7 6 0 -0.456838 -0.402358 1.165583 8 1 0 2.381782 -2.295457 0.382346 9 6 0 -0.353494 0.986419 1.704263 10 6 0 0.132038 1.912246 0.861794 11 1 0 -0.661072 1.171898 2.725989 12 1 0 0.282315 2.957317 1.087002 13 1 0 2.846869 0.846696 -1.804268 14 1 0 1.050472 -2.700190 1.526063 15 8 0 -1.549124 -1.522857 -1.027455 16 16 0 -1.628025 -0.264983 -0.298268 17 8 0 -0.795297 0.972859 -1.113064 18 1 0 -0.843911 -1.138080 1.892467 19 1 0 0.810556 2.183143 -1.233835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3563065 1.1206247 0.9704198 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 352.8533108842 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000576 -0.000175 0.001532 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.323559812589E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9991 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 -0.000028578 0.000015234 0.000043053 2 6 -0.000247031 -0.000005137 -0.000022254 3 6 0.000129285 -0.000108499 -0.000019440 4 6 0.000035932 0.000018007 -0.000003765 5 1 0.000004799 -0.000010614 0.000018907 6 6 0.000368137 -0.000219531 0.000135438 7 6 -0.000303801 0.000168370 0.000203496 8 1 -0.000025327 -0.000007034 0.000003072 9 6 0.000183336 0.000003303 -0.000201483 10 6 -0.000039133 0.000104239 -0.000029188 11 1 -0.000015221 -0.000022773 -0.000034471 12 1 -0.000018473 0.000049636 -0.000078625 13 1 0.000000692 0.000003044 -0.000015199 14 1 -0.000019971 -0.000002423 -0.000006130 15 8 -0.000037384 -0.000104389 0.000053024 16 16 0.000186014 -0.000555329 -0.000458719 17 8 -0.000122754 0.000683868 0.000537189 18 1 0.000071194 -0.000001019 -0.000014898 19 1 -0.000121716 -0.000008954 -0.000110006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683868 RMS 0.000184079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656623 RMS 0.000085062 Search for a local minimum. Step number 16 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 12 13 14 15 16 DE= -9.81D-06 DEPred=-8.53D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 2.7659D+00 4.6504D-02 Trust test= 1.15D+00 RLast= 1.55D-02 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00697 0.01264 0.01369 0.01512 0.01902 Eigenvalues --- 0.01985 0.02361 0.02658 0.02816 0.02839 Eigenvalues --- 0.02868 0.02927 0.04202 0.04494 0.06417 Eigenvalues --- 0.06594 0.07484 0.09600 0.10871 0.11566 Eigenvalues --- 0.12119 0.15522 0.15900 0.15923 0.15999 Eigenvalues --- 0.16003 0.16021 0.16694 0.18222 0.20537 Eigenvalues --- 0.23886 0.25026 0.26105 0.27968 0.29775 Eigenvalues --- 0.31718 0.32863 0.33299 0.35335 0.35382 Eigenvalues --- 0.35400 0.35433 0.35514 0.35552 0.35646 Eigenvalues --- 0.40480 0.44135 0.53689 0.57123 0.63808 Eigenvalues --- 0.81843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.56301142D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19132 -0.16951 -0.03215 0.01033 Iteration 1 RMS(Cart)= 0.00114652 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51959 -0.00001 -0.00005 0.00004 -0.00001 2.51958 R2 2.04477 0.00000 -0.00002 -0.00001 -0.00002 2.04475 R3 2.04292 0.00000 0.00000 0.00001 0.00001 2.04293 R4 2.80493 0.00008 -0.00024 0.00020 -0.00004 2.80489 R5 2.88582 -0.00018 -0.00007 -0.00038 -0.00046 2.88537 R6 2.52339 -0.00001 0.00002 -0.00001 0.00001 2.52340 R7 2.85318 0.00000 -0.00021 0.00020 -0.00002 2.85316 R8 2.04227 -0.00002 -0.00001 -0.00005 -0.00006 2.04221 R9 2.04068 0.00000 -0.00003 0.00000 -0.00003 2.04065 R10 2.86221 -0.00019 -0.00026 0.00015 -0.00011 2.86210 R11 2.72940 -0.00014 0.00032 -0.00074 -0.00042 2.72898 R12 2.09431 -0.00001 -0.00017 0.00007 -0.00009 2.09421 R13 2.82168 -0.00022 -0.00051 -0.00007 -0.00059 2.82110 R14 3.55219 -0.00007 0.00058 -0.00153 -0.00095 3.55123 R15 2.08682 0.00003 -0.00019 0.00022 0.00002 2.08684 R16 2.53720 0.00006 -0.00001 0.00013 0.00012 2.53732 R17 2.04661 0.00000 -0.00005 0.00003 -0.00001 2.04660 R18 2.04009 -0.00006 -0.00008 -0.00013 -0.00021 2.03988 R19 2.75160 -0.00008 -0.00018 0.00004 -0.00014 2.75146 R20 3.21230 0.00066 0.00061 0.00244 0.00305 3.21535 A1 2.15361 -0.00001 0.00003 -0.00005 -0.00002 2.15358 A2 2.15646 0.00001 -0.00004 0.00004 0.00000 2.15646 A3 1.97306 0.00000 0.00001 0.00002 0.00003 1.97308 A4 2.19181 0.00001 0.00003 0.00019 0.00022 2.19203 A5 2.13036 -0.00007 -0.00009 -0.00020 -0.00029 2.13007 A6 1.96101 0.00007 0.00006 0.00001 0.00007 1.96108 A7 2.18208 0.00003 -0.00008 0.00024 0.00016 2.18224 A8 1.96142 -0.00006 0.00006 -0.00038 -0.00033 1.96110 A9 2.13963 0.00003 0.00002 0.00014 0.00016 2.13979 A10 2.15417 0.00000 -0.00002 -0.00007 -0.00009 2.15408 A11 2.15752 -0.00002 0.00000 -0.00010 -0.00010 2.15742 A12 1.97137 0.00002 0.00003 0.00015 0.00018 1.97155 A13 1.89795 -0.00001 0.00011 -0.00001 0.00010 1.89805 A14 1.89075 0.00005 0.00005 0.00061 0.00065 1.89141 A15 1.99483 0.00005 -0.00009 0.00031 0.00023 1.99506 A16 1.86347 0.00001 -0.00032 0.00040 0.00008 1.86355 A17 2.00198 0.00003 0.00001 0.00000 0.00002 2.00200 A18 1.80527 -0.00013 0.00022 -0.00130 -0.00108 1.80419 A19 1.92183 -0.00004 0.00029 -0.00021 0.00008 1.92190 A20 1.81459 0.00008 -0.00011 0.00106 0.00095 1.81554 A21 1.97376 -0.00003 0.00025 -0.00082 -0.00057 1.97319 A22 1.82978 0.00004 -0.00009 0.00017 0.00007 1.82985 A23 1.98936 0.00001 0.00009 -0.00018 -0.00009 1.98928 A24 1.92080 -0.00006 -0.00049 0.00019 -0.00030 1.92049 A25 2.02641 0.00005 0.00019 -0.00019 0.00000 2.02641 A26 2.07143 -0.00006 -0.00003 -0.00019 -0.00022 2.07121 A27 2.18532 0.00001 -0.00016 0.00039 0.00023 2.18555 A28 2.00692 0.00000 -0.00008 -0.00019 -0.00026 2.00665 A29 2.07785 -0.00007 0.00001 -0.00042 -0.00041 2.07745 A30 2.19810 0.00007 0.00007 0.00059 0.00066 2.19876 A31 1.86826 0.00000 0.00075 0.00040 0.00114 1.86940 A32 1.69237 -0.00011 -0.00038 -0.00001 -0.00040 1.69197 A33 1.94173 0.00009 0.00024 -0.00037 -0.00013 1.94159 A34 2.03530 -0.00007 0.00012 -0.00089 -0.00077 2.03453 D1 0.00190 0.00000 0.00061 -0.00039 0.00023 0.00213 D2 -3.13455 -0.00004 -0.00005 -0.00099 -0.00103 -3.13558 D3 3.13016 0.00001 0.00027 0.00013 0.00041 3.13056 D4 -0.00630 -0.00003 -0.00039 -0.00047 -0.00085 -0.00715 D5 -0.00511 0.00000 -0.00070 -0.00114 -0.00184 -0.00694 D6 -3.13616 -0.00001 -0.00071 -0.00087 -0.00158 -3.13774 D7 3.13178 0.00003 -0.00009 -0.00059 -0.00068 3.13110 D8 0.00072 0.00002 -0.00011 -0.00032 -0.00043 0.00029 D9 -2.26817 0.00000 0.00043 0.00108 0.00151 -2.26666 D10 1.99596 -0.00003 0.00073 0.00028 0.00101 1.99697 D11 -0.00620 0.00006 0.00048 0.00133 0.00180 -0.00440 D12 0.87794 -0.00003 -0.00015 0.00055 0.00040 0.87835 D13 -1.14112 -0.00006 0.00015 -0.00024 -0.00009 -1.14121 D14 3.13991 0.00003 -0.00010 0.00080 0.00069 3.14060 D15 -0.00957 -0.00001 0.00002 -0.00014 -0.00012 -0.00969 D16 -3.13244 0.00000 -0.00035 0.00059 0.00024 -3.13220 D17 3.12046 0.00000 0.00003 -0.00044 -0.00041 3.12005 D18 -0.00241 0.00002 -0.00033 0.00029 -0.00004 -0.00246 D19 -0.87487 0.00000 0.00044 -0.00048 -0.00004 -0.87491 D20 1.07722 0.00007 0.00040 0.00014 0.00055 1.07777 D21 -3.12290 0.00004 -0.00013 0.00061 0.00048 -3.12243 D22 2.27696 -0.00001 0.00043 -0.00022 0.00021 2.27717 D23 -2.05413 0.00006 0.00039 0.00041 0.00079 -2.05333 D24 0.02893 0.00003 -0.00015 0.00087 0.00072 0.02966 D25 -0.92875 0.00003 0.00004 0.00022 0.00026 -0.92849 D26 2.23794 0.00002 0.00013 0.00068 0.00081 2.23875 D27 1.10785 0.00010 -0.00002 0.00114 0.00112 1.10897 D28 -2.00864 0.00008 0.00007 0.00160 0.00167 -2.00696 D29 3.09642 -0.00004 0.00005 -0.00020 -0.00015 3.09627 D30 -0.02007 -0.00006 0.00014 0.00027 0.00040 -0.01967 D31 0.99667 0.00001 -0.00048 0.00124 0.00076 0.99743 D32 -1.04471 -0.00001 -0.00047 0.00074 0.00027 -1.04444 D33 3.11993 0.00002 -0.00044 0.00120 0.00075 3.12068 D34 0.88494 0.00003 -0.00058 0.00128 0.00070 0.88564 D35 -2.24890 0.00002 -0.00055 0.00002 -0.00053 -2.24943 D36 -1.05729 -0.00007 -0.00053 0.00007 -0.00046 -1.05775 D37 2.09206 -0.00008 -0.00050 -0.00119 -0.00169 2.09037 D38 3.12444 -0.00003 0.00009 -0.00018 -0.00009 3.12436 D39 -0.00939 -0.00004 0.00012 -0.00144 -0.00132 -0.01071 D40 0.92115 0.00004 -0.00008 0.00057 0.00049 0.92164 D41 -1.08243 -0.00001 -0.00039 0.00087 0.00047 -1.08196 D42 2.93918 0.00005 0.00016 0.00084 0.00100 2.94018 D43 0.93559 0.00000 -0.00015 0.00114 0.00098 0.93657 D44 -1.19764 0.00006 -0.00006 0.00083 0.00077 -1.19687 D45 3.08196 0.00001 -0.00037 0.00113 0.00076 3.08272 D46 0.03776 -0.00003 0.00036 -0.00108 -0.00072 0.03704 D47 -3.13094 -0.00002 0.00027 -0.00160 -0.00133 -3.13228 D48 -3.11216 -0.00003 0.00033 0.00027 0.00060 -3.11156 D49 0.00232 -0.00001 0.00023 -0.00025 -0.00002 0.00231 D50 0.06525 0.00000 0.00048 -0.00138 -0.00090 0.06435 D51 -1.87847 0.00003 -0.00023 -0.00171 -0.00195 -1.88042 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.004874 0.001800 NO RMS Displacement 0.001147 0.001200 YES Predicted change in Energy=-1.897394D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.859889 1.993814 0.303034 2 6 0 1.089021 0.906778 0.260451 3 6 0 1.499695 -0.423968 -0.252930 4 6 0 2.703339 -0.714688 -0.752749 5 1 0 2.884845 2.010947 -0.043327 6 6 0 -0.356881 0.919280 0.750900 7 6 0 0.387677 -1.441510 -0.165697 8 1 0 3.502287 0.007877 -0.839217 9 6 0 -0.200198 -1.443271 1.206538 10 6 0 -0.560315 -0.246173 1.696529 11 1 0 -0.298704 -2.387122 1.728416 12 1 0 -0.991228 -0.062564 2.669068 13 1 0 1.522957 2.951091 0.675614 14 1 0 2.975039 -1.690087 -1.128090 15 8 0 -0.355696 -0.453010 -2.559783 16 16 0 -0.962136 -0.736424 -1.266773 17 8 0 -1.223643 0.693099 -0.381813 18 1 0 0.686929 -2.441219 -0.526986 19 1 0 -0.697285 1.898470 1.142619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333303 0.000000 3 C 2.506892 1.484284 0.000000 4 C 3.026891 2.502349 1.335326 0.000000 5 H 1.082033 2.129895 2.809161 2.822289 0.000000 6 C 2.503852 1.526869 2.501772 3.780973 3.511599 7 C 3.766772 2.487558 1.509830 2.497036 4.262662 8 H 2.818893 2.800205 2.130868 1.080692 2.242090 9 C 4.107777 2.842517 2.461435 3.577732 4.797008 10 C 3.580050 2.472231 2.841767 4.107299 4.471110 11 H 5.087616 3.863998 3.318727 4.238571 5.711136 12 H 4.237413 3.326935 3.856602 5.077787 5.165315 13 H 1.081072 2.130698 3.500536 4.107488 1.804296 14 H 4.106435 3.496973 2.132042 1.079864 3.857785 15 O 4.369381 3.448181 2.960556 3.562519 4.785891 16 S 4.228749 3.039699 2.680694 3.701405 4.883046 17 O 3.415998 2.409684 2.946357 4.188155 4.327929 18 H 4.662005 3.462777 2.192031 2.664167 4.988642 19 H 2.693163 2.225435 3.488265 4.688844 3.775020 6 7 8 9 10 6 C 0.000000 7 C 2.639668 0.000000 8 H 4.272272 3.500735 0.000000 9 C 2.411183 1.492859 4.472063 0.000000 10 C 1.514556 2.407364 4.795757 1.342691 0.000000 11 H 3.448364 2.225526 5.174582 1.083012 2.157108 12 H 2.246282 3.440750 5.701290 2.161267 1.079458 13 H 2.769064 4.614283 3.856808 4.749902 3.950290 14 H 4.630452 2.771720 1.801255 3.948865 4.749956 15 O 3.583825 2.694696 4.249329 3.897431 4.266244 16 S 2.679308 1.879231 4.546192 2.682806 3.030340 17 O 1.444116 2.683210 4.797204 2.852083 2.375235 18 H 3.743726 1.104310 3.744570 2.188150 3.364203 19 H 1.108211 3.747572 5.013823 3.379115 2.219250 11 12 13 14 15 11 H 0.000000 12 H 2.601534 0.000000 13 H 5.737888 4.401943 0.000000 14 H 4.400327 5.726998 5.186754 0.000000 15 O 4.704540 5.281783 5.058165 3.830653 0.000000 16 S 3.483691 3.993216 4.852455 4.053400 1.456012 17 O 3.846601 3.151653 3.709514 4.885226 2.609685 18 H 2.461959 4.323074 5.587683 2.482130 3.028582 19 H 4.343768 2.502419 2.501116 5.614251 4.399309 16 17 18 19 16 S 0.000000 17 O 1.701492 0.000000 18 H 2.484558 3.673597 0.000000 19 H 3.580220 2.013421 4.851446 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.506274 0.091156 -1.107797 2 6 0 1.374463 0.191869 -0.410260 3 6 0 0.854549 -0.819629 0.543501 4 6 0 1.449519 -1.980278 0.829856 5 1 0 3.170584 -0.760646 -1.045175 6 6 0 0.455403 1.405434 -0.528246 7 6 0 -0.456869 -0.402710 1.164746 8 1 0 2.377917 -2.300445 0.378786 9 6 0 -0.350970 0.984981 1.704865 10 6 0 0.135581 1.911041 0.863140 11 1 0 -0.658773 1.169768 2.726640 12 1 0 0.286838 2.955837 1.088423 13 1 0 2.849272 0.845263 -1.802341 14 1 0 1.045986 -2.704018 1.522292 15 8 0 -1.554798 -1.519082 -1.028345 16 16 0 -1.629032 -0.262053 -0.297362 17 8 0 -0.793241 0.975586 -1.112702 18 1 0 -0.844629 -1.138604 1.891107 19 1 0 0.813926 2.182463 -1.232390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3567266 1.1200744 0.9698515 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 352.8348619425 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000513 -0.000132 0.000887 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.323582760748E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9991 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 0.000016906 0.000014980 0.000021018 2 6 -0.000126457 0.000006827 0.000010290 3 6 0.000105207 -0.000030252 -0.000073802 4 6 -0.000019523 0.000026843 -0.000011266 5 1 0.000005779 -0.000002531 0.000005520 6 6 0.000145565 -0.000140147 0.000080417 7 6 -0.000075262 0.000075098 0.000006295 8 1 -0.000003282 -0.000005065 0.000010556 9 6 -0.000036523 0.000047677 0.000018266 10 6 -0.000001249 -0.000006884 -0.000058239 11 1 0.000001500 -0.000012166 0.000014085 12 1 -0.000003319 0.000005008 -0.000009771 13 1 0.000001798 0.000001889 -0.000019580 14 1 -0.000001765 -0.000009661 -0.000002942 15 8 0.000012116 -0.000077840 0.000095725 16 16 -0.000012622 -0.000117113 -0.000196910 17 8 -0.000007217 0.000220669 0.000154831 18 1 0.000074858 -0.000058632 -0.000023463 19 1 -0.000076510 0.000061298 -0.000021029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220669 RMS 0.000067972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200696 RMS 0.000033784 Search for a local minimum. Step number 17 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 12 13 14 15 16 17 DE= -2.29D-06 DEPred=-1.90D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.59D-03 DXNew= 2.7659D+00 2.2767D-02 Trust test= 1.21D+00 RLast= 7.59D-03 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00683 0.01266 0.01295 0.01532 0.01901 Eigenvalues --- 0.01977 0.02370 0.02734 0.02822 0.02845 Eigenvalues --- 0.02869 0.02957 0.04136 0.04367 0.06394 Eigenvalues --- 0.06654 0.07624 0.09292 0.10937 0.11569 Eigenvalues --- 0.12357 0.15433 0.15863 0.15921 0.15998 Eigenvalues --- 0.16004 0.16020 0.16775 0.18684 0.20604 Eigenvalues --- 0.22196 0.25023 0.25349 0.27454 0.29709 Eigenvalues --- 0.30633 0.32446 0.33344 0.35062 0.35388 Eigenvalues --- 0.35399 0.35424 0.35445 0.35526 0.35587 Eigenvalues --- 0.41326 0.43734 0.53896 0.57131 0.64874 Eigenvalues --- 0.82079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.74160473D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31761 -0.31967 -0.04147 0.03441 0.00912 Iteration 1 RMS(Cart)= 0.00094278 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51958 0.00003 -0.00003 0.00008 0.00004 2.51962 R2 2.04475 0.00000 0.00000 0.00001 0.00001 2.04475 R3 2.04293 -0.00001 -0.00001 -0.00001 -0.00002 2.04291 R4 2.80489 0.00005 0.00000 0.00006 0.00006 2.80495 R5 2.88537 -0.00004 -0.00029 0.00000 -0.00028 2.88508 R6 2.52340 -0.00002 -0.00005 0.00002 -0.00003 2.52337 R7 2.85316 0.00003 0.00005 0.00005 0.00010 2.85327 R8 2.04221 -0.00001 -0.00003 0.00000 -0.00003 2.04218 R9 2.04065 0.00001 -0.00001 0.00003 0.00003 2.04067 R10 2.86210 -0.00005 -0.00019 0.00004 -0.00016 2.86194 R11 2.72898 -0.00004 -0.00025 0.00030 0.00004 2.72903 R12 2.09421 0.00007 0.00002 0.00020 0.00022 2.09443 R13 2.82110 0.00003 -0.00020 0.00007 -0.00013 2.82096 R14 3.55123 -0.00001 -0.00037 0.00033 -0.00004 3.55119 R15 2.08684 0.00008 0.00006 0.00021 0.00027 2.08711 R16 2.53732 -0.00003 -0.00003 -0.00007 -0.00010 2.53722 R17 2.04660 0.00002 -0.00001 0.00006 0.00005 2.04664 R18 2.03988 -0.00001 -0.00007 0.00000 -0.00006 2.03982 R19 2.75146 -0.00010 -0.00004 -0.00013 -0.00018 2.75129 R20 3.21535 0.00020 0.00063 0.00038 0.00101 3.21636 A1 2.15358 -0.00001 -0.00002 -0.00002 -0.00004 2.15354 A2 2.15646 0.00001 0.00002 0.00003 0.00005 2.15651 A3 1.97308 0.00000 -0.00001 -0.00001 -0.00001 1.97307 A4 2.19203 -0.00003 0.00005 -0.00011 -0.00006 2.19197 A5 2.13007 0.00000 -0.00004 0.00007 0.00002 2.13009 A6 1.96108 0.00003 0.00000 0.00004 0.00003 1.96111 A7 2.18224 0.00002 0.00010 -0.00005 0.00004 2.18229 A8 1.96110 -0.00004 -0.00018 0.00003 -0.00014 1.96095 A9 2.13979 0.00002 0.00008 0.00002 0.00010 2.13989 A10 2.15408 0.00000 -0.00001 -0.00002 -0.00002 2.15406 A11 2.15742 0.00000 -0.00004 -0.00001 -0.00005 2.15736 A12 1.97155 0.00000 0.00004 0.00004 0.00008 1.97163 A13 1.89805 0.00002 0.00013 0.00009 0.00022 1.89827 A14 1.89141 -0.00001 0.00011 -0.00012 -0.00001 1.89140 A15 1.99506 0.00002 0.00021 0.00009 0.00031 1.99537 A16 1.86355 0.00001 -0.00003 0.00000 -0.00003 1.86352 A17 2.00200 0.00001 0.00012 0.00002 0.00014 2.00213 A18 1.80419 -0.00004 -0.00060 -0.00011 -0.00071 1.80348 A19 1.92190 0.00000 0.00003 0.00037 0.00040 1.92230 A20 1.81554 0.00001 0.00033 -0.00023 0.00010 1.81564 A21 1.97319 -0.00002 -0.00039 -0.00019 -0.00058 1.97261 A22 1.82985 0.00000 0.00011 -0.00025 -0.00014 1.82971 A23 1.98928 0.00001 -0.00004 0.00017 0.00013 1.98941 A24 1.92049 0.00000 0.00002 0.00010 0.00012 1.92062 A25 2.02641 0.00001 -0.00003 0.00005 0.00001 2.02642 A26 2.07121 0.00000 -0.00009 0.00009 0.00000 2.07121 A27 2.18555 -0.00001 0.00012 -0.00014 -0.00002 2.18553 A28 2.00665 0.00002 -0.00010 0.00007 -0.00003 2.00662 A29 2.07745 -0.00002 -0.00012 0.00000 -0.00012 2.07732 A30 2.19876 0.00000 0.00023 -0.00007 0.00016 2.19892 A31 1.86940 -0.00010 0.00000 -0.00056 -0.00055 1.86885 A32 1.69197 -0.00003 -0.00031 -0.00001 -0.00032 1.69165 A33 1.94159 0.00005 0.00007 0.00069 0.00077 1.94236 A34 2.03453 -0.00001 0.00003 -0.00007 -0.00004 2.03449 D1 0.00213 0.00000 0.00012 -0.00031 -0.00019 0.00194 D2 -3.13558 -0.00001 -0.00039 -0.00002 -0.00041 -3.13599 D3 3.13056 -0.00001 -0.00013 -0.00032 -0.00045 3.13012 D4 -0.00715 -0.00002 -0.00064 -0.00003 -0.00066 -0.00782 D5 -0.00694 0.00000 -0.00078 -0.00043 -0.00121 -0.00815 D6 -3.13774 -0.00001 -0.00070 -0.00053 -0.00122 -3.13897 D7 3.13110 0.00001 -0.00032 -0.00070 -0.00101 3.13008 D8 0.00029 0.00000 -0.00024 -0.00079 -0.00103 -0.00073 D9 -2.26666 -0.00001 0.00067 0.00003 0.00070 -2.26595 D10 1.99697 -0.00002 0.00057 0.00005 0.00063 1.99760 D11 -0.00440 0.00003 0.00112 0.00021 0.00133 -0.00307 D12 0.87835 -0.00002 0.00022 0.00029 0.00051 0.87886 D13 -1.14121 -0.00003 0.00013 0.00031 0.00044 -1.14077 D14 3.14060 0.00002 0.00068 0.00046 0.00114 -3.14144 D15 -0.00969 0.00000 0.00004 0.00025 0.00028 -0.00941 D16 -3.13220 -0.00001 0.00015 -0.00021 -0.00006 -3.13226 D17 3.12005 0.00001 -0.00005 0.00035 0.00030 3.12035 D18 -0.00246 0.00001 0.00006 -0.00011 -0.00005 -0.00251 D19 -0.87491 0.00003 0.00002 0.00087 0.00090 -0.87402 D20 1.07777 0.00003 0.00032 0.00062 0.00095 1.07872 D21 -3.12243 0.00003 0.00036 0.00050 0.00085 -3.12158 D22 2.27717 0.00002 0.00010 0.00078 0.00088 2.27805 D23 -2.05333 0.00002 0.00040 0.00053 0.00093 -2.05240 D24 0.02966 0.00002 0.00043 0.00040 0.00084 0.03049 D25 -0.92849 0.00003 0.00015 0.00019 0.00034 -0.92815 D26 2.23875 0.00001 0.00020 0.00004 0.00024 2.23899 D27 1.10897 0.00002 0.00034 0.00009 0.00043 1.10940 D28 -2.00696 0.00001 0.00038 -0.00006 0.00032 -2.00664 D29 3.09627 -0.00002 -0.00036 -0.00003 -0.00038 3.09589 D30 -0.01967 -0.00003 -0.00031 -0.00018 -0.00049 -0.02016 D31 0.99743 0.00003 0.00036 0.00045 0.00081 0.99824 D32 -1.04444 0.00001 0.00016 0.00041 0.00058 -1.04387 D33 3.12068 0.00002 0.00035 0.00044 0.00079 3.12147 D34 0.88564 0.00000 0.00038 -0.00040 -0.00002 0.88562 D35 -2.24943 0.00000 0.00003 -0.00025 -0.00021 -2.24965 D36 -1.05775 -0.00002 -0.00007 -0.00016 -0.00023 -1.05798 D37 2.09037 -0.00001 -0.00041 -0.00001 -0.00042 2.08994 D38 3.12436 -0.00002 -0.00015 -0.00021 -0.00036 3.12400 D39 -0.01071 -0.00001 -0.00050 -0.00006 -0.00055 -0.01126 D40 0.92164 0.00002 0.00012 0.00077 0.00089 0.92253 D41 -1.08196 0.00000 0.00016 0.00018 0.00034 -1.08162 D42 2.94018 0.00002 0.00034 0.00097 0.00131 2.94149 D43 0.93657 0.00000 0.00038 0.00038 0.00076 0.93733 D44 -1.19687 0.00004 0.00038 0.00107 0.00145 -1.19542 D45 3.08272 0.00002 0.00041 0.00048 0.00090 3.08362 D46 0.03704 -0.00001 -0.00044 -0.00006 -0.00050 0.03653 D47 -3.13228 0.00000 -0.00050 0.00011 -0.00039 -3.13267 D48 -3.11156 -0.00002 -0.00007 -0.00022 -0.00029 -3.11186 D49 0.00231 -0.00001 -0.00013 -0.00006 -0.00018 0.00212 D50 0.06435 -0.00003 -0.00040 -0.00053 -0.00093 0.06342 D51 -1.88042 0.00008 -0.00028 -0.00011 -0.00039 -1.88080 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.005173 0.001800 NO RMS Displacement 0.000943 0.001200 YES Predicted change in Energy=-4.144115D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.860370 1.993633 0.304230 2 6 0 1.089170 0.906839 0.260752 3 6 0 1.499714 -0.423748 -0.253236 4 6 0 2.703029 -0.714208 -0.753956 5 1 0 2.885519 2.010555 -0.041582 6 6 0 -0.356690 0.919410 0.750855 7 6 0 0.387755 -1.441382 -0.165370 8 1 0 3.501885 0.008417 -0.840577 9 6 0 -0.200291 -1.442973 1.206717 10 6 0 -0.560688 -0.245898 1.696411 11 1 0 -0.298875 -2.386778 1.728715 12 1 0 -0.992083 -0.062063 2.668656 13 1 0 1.523521 2.950922 0.676826 14 1 0 2.974555 -1.689538 -1.129642 15 8 0 -0.355730 -0.455747 -2.559897 16 16 0 -0.962321 -0.737130 -1.266620 17 8 0 -1.223241 0.693397 -0.382083 18 1 0 0.687653 -2.441133 -0.526444 19 1 0 -0.697659 1.898743 1.142048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333326 0.000000 3 C 2.506904 1.484315 0.000000 4 C 3.026917 2.502392 1.335311 0.000000 5 H 1.082036 2.129897 2.809107 2.822253 0.000000 6 C 2.503754 1.526719 2.501700 3.780878 3.511477 7 C 3.766755 2.487510 1.509885 2.497140 4.262630 8 H 2.818907 2.800229 2.130827 1.080676 2.242065 9 C 4.107440 2.842390 2.461768 3.578352 4.796596 10 C 3.579830 2.472236 2.842184 4.107975 4.470854 11 H 5.087189 3.863871 3.319117 4.239407 5.710591 12 H 4.237084 3.326919 3.857113 5.078722 5.164971 13 H 1.081063 2.130740 3.500568 4.107499 1.804283 14 H 4.106476 3.497006 2.132011 1.079878 3.857783 15 O 4.371932 3.449702 2.960470 3.561493 4.788555 16 S 4.229919 3.040413 2.680815 3.701100 4.884297 17 O 3.416181 2.409572 2.946031 4.187510 4.328135 18 H 4.661805 3.462630 2.191786 2.663788 4.988309 19 H 2.693410 2.225604 3.488442 4.689032 3.775268 6 7 8 9 10 6 C 0.000000 7 C 2.639508 0.000000 8 H 4.272138 3.500804 0.000000 9 C 2.411042 1.492790 4.472589 0.000000 10 C 1.514474 2.407271 4.796403 1.342638 0.000000 11 H 3.448250 2.225487 5.175326 1.083037 2.157072 12 H 2.246102 3.440665 5.702230 2.161276 1.079425 13 H 2.769064 4.614281 3.856782 4.749592 3.950081 14 H 4.630343 2.771812 1.801302 3.949560 4.750644 15 O 3.584988 2.694069 4.248848 3.896942 4.266404 16 S 2.679760 1.879209 4.546041 2.682592 3.030209 17 O 1.444140 2.683198 4.796481 2.852155 2.375160 18 H 3.743713 1.104453 3.744178 2.188290 3.364297 19 H 1.108326 3.747519 5.014011 3.379145 2.219360 11 12 13 14 15 11 H 0.000000 12 H 2.601601 0.000000 13 H 5.737477 4.401560 0.000000 14 H 4.401329 5.727998 5.186781 0.000000 15 O 4.703649 5.281828 5.060964 3.828665 0.000000 16 S 3.483322 3.992868 4.853670 4.052757 1.455918 17 O 3.846739 3.151375 3.709772 4.884539 2.610744 18 H 2.462099 4.323210 5.587556 2.481665 3.027431 19 H 4.343834 2.502394 2.501431 5.614401 4.400562 16 17 18 19 16 S 0.000000 17 O 1.702026 0.000000 18 H 2.484734 3.673913 0.000000 19 H 3.580440 2.012975 4.851544 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.507789 0.089280 -1.105910 2 6 0 1.375251 0.190636 -0.409603 3 6 0 0.853425 -0.820951 0.543067 4 6 0 1.446397 -1.982824 0.828530 5 1 0 3.171349 -0.763073 -1.042795 6 6 0 0.457589 1.405049 -0.527793 7 6 0 -0.457537 -0.402307 1.164249 8 1 0 2.374529 -2.303955 0.377633 9 6 0 -0.350388 0.985093 1.704679 10 6 0 0.137295 1.910824 0.863334 11 1 0 -0.658451 1.170008 2.726380 12 1 0 0.289277 2.955479 1.088627 13 1 0 2.852076 0.843212 -1.799993 14 1 0 1.041443 -2.706493 1.520233 15 8 0 -1.557351 -1.517673 -1.027639 16 16 0 -1.629510 -0.259956 -0.297819 17 8 0 -0.791127 0.976633 -1.113205 18 1 0 -0.845931 -1.138239 1.890451 19 1 0 0.816766 2.181887 -1.231995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3569581 1.1200498 0.9694620 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 352.8285057409 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000120 0.000160 0.000603 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.323587894511E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9991 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 0.000006171 -0.000001283 -0.000004864 2 6 -0.000034782 0.000026061 0.000006978 3 6 0.000028056 -0.000007899 -0.000012167 4 6 -0.000014830 0.000003981 0.000010062 5 1 0.000002898 -0.000000503 0.000003855 6 6 -0.000006887 -0.000058209 -0.000002142 7 6 0.000003709 -0.000002092 -0.000061535 8 1 0.000000403 0.000000406 -0.000004253 9 6 -0.000026340 -0.000027392 0.000032218 10 6 0.000018070 0.000035782 -0.000008652 11 1 0.000000014 -0.000006970 0.000008859 12 1 -0.000007420 -0.000004786 0.000014330 13 1 0.000002971 -0.000003302 -0.000003236 14 1 -0.000000199 -0.000001234 -0.000009883 15 8 0.000007212 -0.000015208 0.000024537 16 16 -0.000004916 0.000003378 -0.000004547 17 8 0.000018656 0.000050474 0.000003632 18 1 0.000025188 -0.000020434 0.000003274 19 1 -0.000017973 0.000029229 0.000003534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061535 RMS 0.000019390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048948 RMS 0.000011517 Search for a local minimum. Step number 18 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 12 13 14 15 16 17 18 DE= -5.13D-07 DEPred=-4.14D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 5.45D-03 DXMaxT set to 1.64D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00640 0.01157 0.01300 0.01524 0.01896 Eigenvalues --- 0.01976 0.02327 0.02710 0.02827 0.02844 Eigenvalues --- 0.02877 0.03000 0.04168 0.04416 0.06378 Eigenvalues --- 0.06598 0.07579 0.09726 0.10521 0.11730 Eigenvalues --- 0.12258 0.15340 0.15904 0.15945 0.15997 Eigenvalues --- 0.16002 0.16022 0.16725 0.18347 0.20384 Eigenvalues --- 0.22154 0.24842 0.25046 0.27773 0.29741 Eigenvalues --- 0.30782 0.32197 0.33390 0.34777 0.35389 Eigenvalues --- 0.35395 0.35414 0.35445 0.35520 0.35585 Eigenvalues --- 0.41467 0.42909 0.54365 0.57059 0.66263 Eigenvalues --- 0.81475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.23679660D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24840 -0.25048 -0.03766 0.03736 0.00238 Iteration 1 RMS(Cart)= 0.00048880 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51962 0.00000 0.00002 -0.00003 -0.00001 2.51961 R2 2.04475 0.00000 0.00001 0.00000 0.00000 2.04476 R3 2.04291 0.00000 -0.00001 -0.00002 -0.00002 2.04289 R4 2.80495 0.00002 0.00006 -0.00001 0.00005 2.80500 R5 2.88508 0.00000 -0.00007 -0.00002 -0.00009 2.88499 R6 2.52337 -0.00001 -0.00001 -0.00002 -0.00003 2.52334 R7 2.85327 0.00000 0.00007 -0.00003 0.00003 2.85330 R8 2.04218 0.00000 -0.00001 0.00001 0.00000 2.04218 R9 2.04067 0.00000 0.00001 0.00000 0.00002 2.04069 R10 2.86194 0.00000 -0.00002 -0.00002 -0.00004 2.86190 R11 2.72903 -0.00002 0.00003 -0.00010 -0.00008 2.72895 R12 2.09443 0.00003 0.00009 0.00005 0.00014 2.09457 R13 2.82096 0.00005 0.00005 0.00002 0.00007 2.82103 R14 3.55119 -0.00001 -0.00012 0.00005 -0.00008 3.55111 R15 2.08711 0.00002 0.00010 0.00000 0.00010 2.08721 R16 2.53722 0.00003 -0.00002 0.00006 0.00004 2.53726 R17 2.04664 0.00001 0.00002 0.00001 0.00003 2.04667 R18 2.03982 0.00002 0.00000 0.00004 0.00004 2.03986 R19 2.75129 -0.00002 0.00000 -0.00003 -0.00003 2.75125 R20 3.21636 0.00002 0.00010 0.00014 0.00024 3.21660 A1 2.15354 0.00000 -0.00002 0.00001 -0.00001 2.15353 A2 2.15651 0.00000 0.00002 0.00000 0.00002 2.15652 A3 1.97307 0.00000 -0.00001 0.00000 -0.00001 1.97306 A4 2.19197 -0.00002 -0.00003 -0.00007 -0.00009 2.19188 A5 2.13009 0.00001 0.00002 0.00007 0.00009 2.13019 A6 1.96111 0.00001 0.00000 0.00000 0.00000 1.96111 A7 2.18229 0.00000 0.00003 -0.00003 0.00000 2.18229 A8 1.96095 0.00000 -0.00005 0.00007 0.00002 1.96097 A9 2.13989 0.00000 0.00002 -0.00004 -0.00002 2.13987 A10 2.15406 0.00000 0.00000 0.00000 0.00000 2.15406 A11 2.15736 0.00000 -0.00001 0.00001 0.00000 2.15736 A12 1.97163 0.00000 0.00001 -0.00002 -0.00001 1.97162 A13 1.89827 0.00000 0.00004 -0.00005 0.00000 1.89827 A14 1.89140 -0.00002 -0.00003 -0.00009 -0.00012 1.89128 A15 1.99537 0.00000 0.00011 -0.00004 0.00007 1.99544 A16 1.86352 0.00002 0.00005 0.00015 0.00020 1.86372 A17 2.00213 0.00000 0.00005 -0.00001 0.00003 2.00217 A18 1.80348 -0.00001 -0.00025 0.00006 -0.00019 1.80328 A19 1.92230 0.00000 0.00003 0.00008 0.00011 1.92242 A20 1.81564 -0.00002 0.00004 -0.00012 -0.00008 1.81556 A21 1.97261 0.00000 -0.00020 0.00002 -0.00018 1.97243 A22 1.82971 0.00000 -0.00001 -0.00008 -0.00009 1.82962 A23 1.98941 0.00000 0.00002 0.00000 0.00001 1.98942 A24 1.92062 0.00002 0.00014 0.00009 0.00023 1.92084 A25 2.02642 -0.00001 -0.00003 -0.00001 -0.00004 2.02638 A26 2.07121 0.00001 0.00000 0.00003 0.00003 2.07125 A27 2.18553 0.00000 0.00003 -0.00002 0.00001 2.18554 A28 2.00662 0.00001 0.00001 0.00004 0.00005 2.00667 A29 2.07732 0.00000 -0.00004 0.00004 0.00001 2.07733 A30 2.19892 -0.00001 0.00003 -0.00008 -0.00006 2.19887 A31 1.86885 -0.00004 -0.00028 0.00000 -0.00028 1.86857 A32 1.69165 0.00002 0.00001 0.00003 0.00004 1.69170 A33 1.94236 0.00000 0.00014 -0.00005 0.00009 1.94245 A34 2.03449 -0.00001 -0.00005 -0.00003 -0.00008 2.03442 D1 0.00194 0.00000 -0.00017 0.00001 -0.00016 0.00177 D2 -3.13599 0.00000 -0.00013 -0.00008 -0.00020 -3.13620 D3 3.13012 0.00000 -0.00015 0.00006 -0.00009 3.13003 D4 -0.00782 0.00000 -0.00011 -0.00002 -0.00013 -0.00794 D5 -0.00815 -0.00001 -0.00017 -0.00063 -0.00081 -0.00896 D6 -3.13897 0.00000 -0.00017 -0.00031 -0.00048 -3.13944 D7 3.13008 -0.00001 -0.00021 -0.00056 -0.00077 3.12931 D8 -0.00073 0.00000 -0.00021 -0.00023 -0.00044 -0.00117 D9 -2.26595 0.00000 0.00009 0.00021 0.00030 -2.26566 D10 1.99760 -0.00001 0.00002 0.00010 0.00012 1.99772 D11 -0.00307 0.00001 0.00028 0.00011 0.00040 -0.00267 D12 0.87886 0.00000 0.00013 0.00013 0.00026 0.87912 D13 -1.14077 -0.00001 0.00006 0.00003 0.00009 -1.14069 D14 -3.14144 0.00001 0.00032 0.00004 0.00036 -3.14108 D15 -0.00941 0.00000 0.00009 -0.00001 0.00008 -0.00933 D16 -3.13226 0.00001 0.00006 0.00042 0.00047 -3.13179 D17 3.12035 0.00000 0.00008 -0.00037 -0.00028 3.12006 D18 -0.00251 0.00001 0.00005 0.00006 0.00011 -0.00239 D19 -0.87402 0.00001 0.00013 0.00025 0.00038 -0.87364 D20 1.07872 0.00000 0.00015 0.00014 0.00028 1.07900 D21 -3.12158 0.00001 0.00024 0.00018 0.00041 -3.12116 D22 2.27805 0.00001 0.00013 0.00057 0.00070 2.27875 D23 -2.05240 0.00000 0.00015 0.00045 0.00060 -2.05180 D24 0.03049 0.00001 0.00024 0.00049 0.00073 0.03123 D25 -0.92815 0.00000 0.00010 -0.00008 0.00002 -0.92813 D26 2.23899 0.00001 0.00006 -0.00005 0.00001 2.23901 D27 1.10940 0.00000 0.00012 -0.00013 -0.00001 1.10939 D28 -2.00664 0.00000 0.00008 -0.00010 -0.00002 -2.00666 D29 3.09589 0.00000 -0.00013 0.00003 -0.00010 3.09579 D30 -0.02016 0.00000 -0.00017 0.00006 -0.00010 -0.02026 D31 0.99824 0.00001 0.00031 0.00024 0.00055 0.99879 D32 -1.04387 0.00001 0.00024 0.00026 0.00050 -1.04336 D33 3.12147 0.00000 0.00029 0.00017 0.00047 3.12194 D34 0.88562 -0.00001 0.00012 -0.00023 -0.00010 0.88551 D35 -2.24965 0.00000 0.00005 -0.00007 -0.00003 -2.24967 D36 -1.05798 0.00001 0.00006 -0.00008 -0.00002 -1.05800 D37 2.08994 0.00001 -0.00001 0.00007 0.00006 2.09000 D38 3.12400 -0.00001 -0.00011 -0.00014 -0.00024 3.12375 D39 -0.01126 0.00000 -0.00018 0.00001 -0.00017 -0.01143 D40 0.92253 0.00000 0.00025 0.00009 0.00034 0.92287 D41 -1.08162 0.00000 0.00017 0.00014 0.00031 -1.08132 D42 2.94149 0.00000 0.00030 0.00010 0.00040 2.94188 D43 0.93733 0.00000 0.00021 0.00015 0.00036 0.93770 D44 -1.19542 0.00001 0.00038 0.00010 0.00048 -1.19494 D45 3.08362 0.00001 0.00030 0.00014 0.00045 3.08406 D46 0.03653 0.00000 -0.00022 0.00014 -0.00008 0.03646 D47 -3.13267 0.00000 -0.00018 0.00011 -0.00007 -3.13274 D48 -3.11186 0.00000 -0.00014 -0.00002 -0.00016 -3.11202 D49 0.00212 0.00000 -0.00010 -0.00006 -0.00016 0.00197 D50 0.06342 -0.00001 -0.00033 -0.00025 -0.00059 0.06283 D51 -1.88080 0.00002 -0.00007 -0.00025 -0.00032 -1.88113 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001948 0.001800 NO RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-5.857552D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.860563 1.993493 0.304739 2 6 0 1.089172 0.906852 0.260945 3 6 0 1.499704 -0.423706 -0.253199 4 6 0 2.702806 -0.713967 -0.754502 5 1 0 2.885831 2.010229 -0.040736 6 6 0 -0.356732 0.919465 0.750760 7 6 0 0.387832 -1.441447 -0.165162 8 1 0 3.501512 0.008779 -0.841490 9 6 0 -0.200408 -1.442910 1.206882 10 6 0 -0.560902 -0.245750 1.696356 11 1 0 -0.298971 -2.386647 1.729037 12 1 0 -0.992498 -0.061844 2.668522 13 1 0 1.523815 2.950807 0.677330 14 1 0 2.974187 -1.689162 -1.130673 15 8 0 -0.355352 -0.456731 -2.559802 16 16 0 -0.962211 -0.737397 -1.266513 17 8 0 -1.222922 0.693599 -0.382431 18 1 0 0.688059 -2.441236 -0.526020 19 1 0 -0.697894 1.898892 1.141761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333322 0.000000 3 C 2.506863 1.484340 0.000000 4 C 3.026831 2.502399 1.335294 0.000000 5 H 1.082039 2.129890 2.809008 2.822092 0.000000 6 C 2.503770 1.526669 2.501679 3.780832 3.511473 7 C 3.766769 2.487560 1.509902 2.497128 4.262575 8 H 2.818802 2.800229 2.130813 1.080676 2.241891 9 C 4.107350 2.842392 2.461908 3.578691 4.796414 10 C 3.579706 2.472173 2.842275 4.108250 4.470670 11 H 5.087026 3.863855 3.319281 4.239868 5.710304 12 H 4.236960 3.326883 3.857262 5.079136 5.164784 13 H 1.081052 2.130737 3.500544 4.107400 1.804271 14 H 4.106399 3.497023 2.132004 1.079888 3.857624 15 O 4.372582 3.450018 2.960193 3.560563 4.789244 16 S 4.230206 3.040536 2.680716 3.700683 4.884609 17 O 3.416110 2.409397 2.945805 4.187006 4.328062 18 H 4.661732 3.462644 2.191718 2.663619 4.988110 19 H 2.693558 2.225665 3.488526 4.689094 3.775417 6 7 8 9 10 6 C 0.000000 7 C 2.639545 0.000000 8 H 4.272079 3.500796 0.000000 9 C 2.411079 1.492827 4.472967 0.000000 10 C 1.514451 2.407288 4.796734 1.342659 0.000000 11 H 3.448295 2.225554 5.175842 1.083051 2.157109 12 H 2.246103 3.440695 5.702745 2.161283 1.079446 13 H 2.769151 4.614341 3.856635 4.749538 3.949991 14 H 4.630308 2.771788 1.801305 3.950045 4.751041 15 O 3.585211 2.693749 4.247904 3.896724 4.266338 16 S 2.679775 1.879169 4.545574 2.682494 3.030076 17 O 1.444100 2.683311 4.795831 2.852389 2.375290 18 H 3.743804 1.104506 3.744010 2.188373 3.364375 19 H 1.108400 3.747628 5.014062 3.379256 2.219421 11 12 13 14 15 11 H 0.000000 12 H 2.601600 0.000000 13 H 5.737338 4.401447 0.000000 14 H 4.402044 5.728581 5.186691 0.000000 15 O 4.703391 5.281786 5.061779 3.827157 0.000000 16 S 3.483279 3.992718 4.854040 4.052104 1.455900 17 O 3.847063 3.151524 3.709804 4.883968 2.610916 18 H 2.462212 4.323295 5.587546 2.481452 3.027084 19 H 4.343947 2.502454 2.501642 5.614470 4.400894 16 17 18 19 16 S 0.000000 17 O 1.702152 0.000000 18 H 2.484912 3.674188 0.000000 19 H 3.580457 2.012846 4.851708 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.508424 0.088446 -1.104881 2 6 0 1.375532 0.190206 -0.409217 3 6 0 0.852906 -0.821293 0.543148 4 6 0 1.444942 -1.983723 0.828206 5 1 0 3.171713 -0.764086 -1.041274 6 6 0 0.458339 1.404873 -0.527789 7 6 0 -0.457948 -0.402021 1.164177 8 1 0 2.372839 -2.305422 0.377232 9 6 0 -0.350410 0.985416 1.704538 10 6 0 0.137815 1.910878 0.863177 11 1 0 -0.658562 1.170547 2.726188 12 1 0 0.290066 2.955526 1.088422 13 1 0 2.853347 0.842200 -1.798824 14 1 0 1.039207 -2.707488 1.519365 15 8 0 -1.557913 -1.517277 -1.027298 16 16 0 -1.629555 -0.259198 -0.298086 17 8 0 -0.790168 0.976711 -1.113735 18 1 0 -0.846564 -1.137847 1.890449 19 1 0 0.817891 2.181572 -1.232068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3570199 1.1201401 0.9693905 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 352.8291718642 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000117 0.000223 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.323588613583E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9991 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 0.000009731 0.000003365 0.000000312 2 6 0.000006467 0.000006858 0.000010002 3 6 -0.000008241 0.000003819 -0.000001069 4 6 -0.000002351 0.000001470 -0.000016914 5 1 0.000000638 0.000001283 -0.000000216 6 6 -0.000028850 -0.000009137 -0.000002414 7 6 0.000012722 -0.000017302 -0.000020556 8 1 0.000004433 -0.000001247 0.000002798 9 6 -0.000010028 -0.000000559 0.000023680 10 6 0.000010432 0.000001395 -0.000007192 11 1 -0.000001930 0.000001711 0.000000436 12 1 -0.000001426 -0.000004332 0.000006077 13 1 0.000000753 0.000000174 -0.000000376 14 1 0.000003801 -0.000001717 0.000002675 15 8 -0.000001775 0.000000525 -0.000003801 16 16 -0.000001460 0.000017116 0.000014978 17 8 0.000004159 -0.000007179 -0.000022957 18 1 0.000000404 0.000000549 0.000008337 19 1 0.000002520 0.000003207 0.000006203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028850 RMS 0.000009062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018998 RMS 0.000004532 Search for a local minimum. Step number 19 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 12 13 14 15 16 17 18 19 DE= -7.19D-08 DEPred=-5.86D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 2.67D-03 DXMaxT set to 1.64D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00511 0.01028 0.01296 0.01522 0.01944 Eigenvalues --- 0.01980 0.02331 0.02738 0.02836 0.02871 Eigenvalues --- 0.02899 0.03136 0.04235 0.04479 0.06472 Eigenvalues --- 0.06501 0.07594 0.09646 0.10879 0.11572 Eigenvalues --- 0.12252 0.15555 0.15891 0.15924 0.15999 Eigenvalues --- 0.16007 0.16021 0.16697 0.17855 0.20615 Eigenvalues --- 0.23151 0.24622 0.25078 0.27492 0.30211 Eigenvalues --- 0.30840 0.32645 0.33374 0.34672 0.35385 Eigenvalues --- 0.35398 0.35428 0.35449 0.35533 0.35629 Eigenvalues --- 0.41581 0.42747 0.54180 0.57420 0.64800 Eigenvalues --- 0.81582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.09764 -0.02988 -0.10070 0.02868 0.00427 Iteration 1 RMS(Cart)= 0.00028593 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51961 0.00001 0.00000 0.00001 0.00002 2.51963 R2 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R3 2.04289 0.00000 0.00000 0.00000 -0.00001 2.04289 R4 2.80500 0.00001 0.00002 0.00002 0.00004 2.80504 R5 2.88499 0.00002 -0.00001 0.00003 0.00002 2.88500 R6 2.52334 0.00001 -0.00001 0.00002 0.00001 2.52335 R7 2.85330 0.00000 0.00001 0.00001 0.00002 2.85333 R8 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R9 2.04069 0.00000 0.00001 0.00000 0.00001 2.04070 R10 2.86190 0.00000 -0.00001 -0.00001 -0.00002 2.86188 R11 2.72895 0.00001 0.00001 -0.00003 -0.00002 2.72894 R12 2.09457 0.00000 0.00003 0.00001 0.00004 2.09461 R13 2.82103 0.00002 0.00003 0.00002 0.00005 2.82109 R14 3.55111 0.00000 0.00001 -0.00001 0.00000 3.55112 R15 2.08721 0.00000 0.00003 -0.00002 0.00001 2.08722 R16 2.53726 0.00000 -0.00001 -0.00001 -0.00001 2.53725 R17 2.04667 0.00000 0.00001 -0.00001 0.00000 2.04667 R18 2.03986 0.00001 0.00001 0.00001 0.00002 2.03988 R19 2.75125 0.00000 -0.00001 0.00000 0.00000 2.75125 R20 3.21660 -0.00001 -0.00002 0.00006 0.00004 3.21664 A1 2.15353 0.00000 0.00000 0.00001 0.00000 2.15354 A2 2.15652 0.00000 0.00001 0.00000 0.00001 2.15653 A3 1.97306 0.00000 0.00000 -0.00001 -0.00001 1.97305 A4 2.19188 0.00000 -0.00002 -0.00001 -0.00003 2.19185 A5 2.13019 0.00001 0.00002 0.00004 0.00006 2.13025 A6 1.96111 0.00000 0.00000 -0.00003 -0.00003 1.96109 A7 2.18229 0.00000 0.00000 0.00000 0.00000 2.18229 A8 1.96097 0.00000 0.00000 0.00002 0.00002 1.96099 A9 2.13987 0.00000 0.00000 -0.00002 -0.00002 2.13985 A10 2.15406 0.00000 0.00000 0.00001 0.00001 2.15408 A11 2.15736 0.00000 0.00000 0.00001 0.00001 2.15737 A12 1.97162 0.00000 0.00000 -0.00002 -0.00002 1.97160 A13 1.89827 0.00000 0.00001 -0.00006 -0.00005 1.89822 A14 1.89128 0.00000 -0.00004 0.00002 -0.00001 1.89127 A15 1.99544 0.00000 0.00002 -0.00002 0.00000 1.99544 A16 1.86372 0.00000 0.00002 0.00008 0.00010 1.86382 A17 2.00217 0.00000 0.00001 -0.00003 -0.00002 2.00215 A18 1.80328 0.00000 -0.00004 0.00004 0.00000 1.80328 A19 1.92242 0.00000 0.00003 0.00003 0.00006 1.92247 A20 1.81556 -0.00001 -0.00003 -0.00005 -0.00008 1.81549 A21 1.97243 0.00000 -0.00004 0.00002 -0.00002 1.97241 A22 1.82962 0.00000 -0.00002 -0.00001 -0.00003 1.82959 A23 1.98942 0.00000 0.00001 -0.00004 -0.00003 1.98939 A24 1.92084 0.00001 0.00005 0.00005 0.00010 1.92094 A25 2.02638 0.00000 -0.00001 0.00000 -0.00001 2.02637 A26 2.07125 0.00000 0.00001 0.00000 0.00002 2.07126 A27 2.18554 0.00000 0.00000 0.00000 -0.00001 2.18553 A28 2.00667 0.00000 0.00001 0.00001 0.00003 2.00670 A29 2.07733 0.00000 0.00000 0.00002 0.00002 2.07735 A30 2.19887 -0.00001 -0.00002 -0.00003 -0.00005 2.19881 A31 1.86857 0.00000 -0.00012 0.00006 -0.00005 1.86852 A32 1.69170 0.00001 0.00001 0.00001 0.00002 1.69172 A33 1.94245 0.00000 0.00006 -0.00004 0.00002 1.94247 A34 2.03442 0.00000 0.00001 -0.00001 0.00000 2.03441 D1 0.00177 0.00000 -0.00005 0.00000 -0.00006 0.00172 D2 -3.13620 0.00000 -0.00002 0.00001 -0.00001 -3.13620 D3 3.13003 0.00000 -0.00006 -0.00001 -0.00007 3.12996 D4 -0.00794 0.00000 -0.00002 0.00000 -0.00002 -0.00796 D5 -0.00896 0.00000 -0.00009 -0.00035 -0.00043 -0.00939 D6 -3.13944 0.00000 -0.00006 -0.00033 -0.00039 -3.13983 D7 3.12931 0.00000 -0.00012 -0.00036 -0.00048 3.12883 D8 -0.00117 0.00000 -0.00009 -0.00034 -0.00043 -0.00161 D9 -2.26566 0.00000 0.00002 0.00024 0.00026 -2.26540 D10 1.99772 0.00000 0.00001 0.00017 0.00018 1.99790 D11 -0.00267 0.00000 0.00006 0.00012 0.00018 -0.00249 D12 0.87912 0.00000 0.00005 0.00025 0.00030 0.87942 D13 -1.14069 0.00000 0.00003 0.00018 0.00022 -1.14047 D14 -3.14108 0.00000 0.00009 0.00013 0.00023 -3.14085 D15 -0.00933 0.00000 0.00003 0.00011 0.00014 -0.00919 D16 -3.13179 0.00000 0.00004 -0.00010 -0.00005 -3.13184 D17 3.12006 0.00000 0.00001 0.00009 0.00009 3.12016 D18 -0.00239 0.00000 0.00002 -0.00012 -0.00010 -0.00250 D19 -0.87364 0.00000 0.00009 0.00024 0.00033 -0.87331 D20 1.07900 0.00000 0.00006 0.00022 0.00028 1.07928 D21 -3.12116 0.00000 0.00008 0.00026 0.00034 -3.12082 D22 2.27875 0.00000 0.00011 0.00026 0.00037 2.27912 D23 -2.05180 0.00000 0.00009 0.00024 0.00032 -2.05148 D24 0.03123 0.00000 0.00011 0.00028 0.00038 0.03161 D25 -0.92813 0.00000 0.00002 -0.00003 -0.00001 -0.92814 D26 2.23901 0.00000 -0.00001 -0.00006 -0.00007 2.23894 D27 1.10939 0.00000 -0.00001 0.00001 0.00000 1.10939 D28 -2.00666 0.00000 -0.00003 -0.00002 -0.00006 -2.00672 D29 3.09579 0.00000 -0.00003 0.00009 0.00005 3.09584 D30 -0.02026 0.00000 -0.00006 0.00005 -0.00001 -0.02027 D31 0.99879 0.00000 0.00009 0.00016 0.00026 0.99905 D32 -1.04336 0.00000 0.00009 0.00019 0.00028 -1.04309 D33 3.12194 0.00000 0.00008 0.00017 0.00025 3.12219 D34 0.88551 0.00000 -0.00002 0.00000 -0.00002 0.88549 D35 -2.24967 0.00000 0.00001 -0.00008 -0.00007 -2.24974 D36 -1.05800 0.00001 0.00001 0.00005 0.00006 -1.05794 D37 2.09000 0.00000 0.00004 -0.00003 0.00001 2.09001 D38 3.12375 0.00000 -0.00005 0.00002 -0.00003 3.12373 D39 -0.01143 0.00000 -0.00002 -0.00006 -0.00007 -0.01150 D40 0.92287 0.00000 0.00008 0.00008 0.00016 0.92303 D41 -1.08132 0.00000 0.00005 0.00009 0.00014 -1.08118 D42 2.94188 0.00000 0.00009 0.00009 0.00018 2.94206 D43 0.93770 0.00000 0.00006 0.00010 0.00016 0.93786 D44 -1.19494 0.00000 0.00012 0.00005 0.00018 -1.19476 D45 3.08406 0.00000 0.00009 0.00007 0.00016 3.08422 D46 0.03646 0.00000 -0.00003 -0.00008 -0.00010 0.03635 D47 -3.13274 0.00000 0.00000 -0.00004 -0.00004 -3.13278 D48 -3.11202 0.00000 -0.00006 0.00000 -0.00006 -3.11208 D49 0.00197 0.00000 -0.00003 0.00004 0.00001 0.00197 D50 0.06283 0.00000 -0.00010 -0.00021 -0.00031 0.06252 D51 -1.88113 -0.00001 0.00001 -0.00027 -0.00027 -1.88139 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001036 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-1.281438D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3333 -DE/DX = 0.0 ! ! R2 R(1,5) 1.082 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0811 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4843 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5267 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3353 -DE/DX = 0.0 ! ! R7 R(3,7) 1.5099 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0807 -DE/DX = 0.0 ! ! R9 R(4,14) 1.0799 -DE/DX = 0.0 ! ! R10 R(6,10) 1.5145 -DE/DX = 0.0 ! ! R11 R(6,17) 1.4441 -DE/DX = 0.0 ! ! R12 R(6,19) 1.1084 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4928 -DE/DX = 0.0 ! ! R14 R(7,16) 1.8792 -DE/DX = 0.0 ! ! R15 R(7,18) 1.1045 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3427 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0831 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0794 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4559 -DE/DX = 0.0 ! ! R20 R(16,17) 1.7022 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.3884 -DE/DX = 0.0 ! ! A2 A(2,1,13) 123.5597 -DE/DX = 0.0 ! ! A3 A(5,1,13) 113.048 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.5855 -DE/DX = 0.0 ! ! A5 A(1,2,6) 122.0507 -DE/DX = 0.0 ! ! A6 A(3,2,6) 112.3635 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.0359 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.3553 -DE/DX = 0.0 ! ! A9 A(4,3,7) 122.6057 -DE/DX = 0.0 ! ! A10 A(3,4,8) 123.4187 -DE/DX = 0.0 ! ! A11 A(3,4,14) 123.6078 -DE/DX = 0.0 ! ! A12 A(8,4,14) 112.9656 -DE/DX = 0.0 ! ! A13 A(2,6,10) 108.7629 -DE/DX = 0.0 ! ! A14 A(2,6,17) 108.3624 -DE/DX = 0.0 ! ! A15 A(2,6,19) 114.3302 -DE/DX = 0.0 ! ! A16 A(10,6,17) 106.7833 -DE/DX = 0.0 ! ! A17 A(10,6,19) 114.7158 -DE/DX = 0.0 ! ! A18 A(17,6,19) 103.3206 -DE/DX = 0.0 ! ! A19 A(3,7,9) 110.1463 -DE/DX = 0.0 ! ! A20 A(3,7,16) 104.0241 -DE/DX = 0.0 ! ! A21 A(3,7,18) 113.0121 -DE/DX = 0.0 ! ! A22 A(9,7,16) 104.8293 -DE/DX = 0.0 ! ! A23 A(9,7,18) 113.9853 -DE/DX = 0.0 ! ! A24 A(16,7,18) 110.0561 -DE/DX = 0.0 ! ! A25 A(7,9,10) 116.1029 -DE/DX = 0.0 ! ! A26 A(7,9,11) 118.6737 -DE/DX = 0.0 ! ! A27 A(10,9,11) 125.2223 -DE/DX = 0.0 ! ! A28 A(6,10,9) 114.9737 -DE/DX = 0.0 ! ! A29 A(6,10,12) 119.0222 -DE/DX = 0.0 ! ! A30 A(9,10,12) 125.9858 -DE/DX = 0.0 ! ! A31 A(7,16,15) 107.061 -DE/DX = 0.0 ! ! A32 A(7,16,17) 96.9272 -DE/DX = 0.0 ! ! A33 A(15,16,17) 111.2941 -DE/DX = 0.0 ! ! A34 A(6,17,16) 116.5634 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.1016 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -179.6908 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 179.3373 -DE/DX = 0.0 ! ! D4 D(13,1,2,6) -0.4551 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.5133 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) -179.8768 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 179.2964 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) -0.0671 -DE/DX = 0.0 ! ! D9 D(1,2,6,10) -129.8126 -DE/DX = 0.0 ! ! D10 D(1,2,6,17) 114.4609 -DE/DX = 0.0 ! ! D11 D(1,2,6,19) -0.1531 -DE/DX = 0.0 ! ! D12 D(3,2,6,10) 50.37 -DE/DX = 0.0 ! ! D13 D(3,2,6,17) -65.3566 -DE/DX = 0.0 ! ! D14 D(3,2,6,19) -179.9706 -DE/DX = 0.0 ! ! D15 D(2,3,4,8) -0.5347 -DE/DX = 0.0 ! ! D16 D(2,3,4,14) -179.4384 -DE/DX = 0.0 ! ! D17 D(7,3,4,8) 178.7665 -DE/DX = 0.0 ! ! D18 D(7,3,4,14) -0.1372 -DE/DX = 0.0 ! ! D19 D(2,3,7,9) -50.0559 -DE/DX = 0.0 ! ! D20 D(2,3,7,16) 61.822 -DE/DX = 0.0 ! ! D21 D(2,3,7,18) -178.8295 -DE/DX = 0.0 ! ! D22 D(4,3,7,9) 130.5628 -DE/DX = 0.0 ! ! D23 D(4,3,7,16) -117.5594 -DE/DX = 0.0 ! ! D24 D(4,3,7,18) 1.7892 -DE/DX = 0.0 ! ! D25 D(2,6,10,9) -53.1781 -DE/DX = 0.0 ! ! D26 D(2,6,10,12) 128.2855 -DE/DX = 0.0 ! ! D27 D(17,6,10,9) 63.5633 -DE/DX = 0.0 ! ! D28 D(17,6,10,12) -114.9731 -DE/DX = 0.0 ! ! D29 D(19,6,10,9) 177.3755 -DE/DX = 0.0 ! ! D30 D(19,6,10,12) -1.1609 -DE/DX = 0.0 ! ! D31 D(2,6,17,16) 57.2265 -DE/DX = 0.0 ! ! D32 D(10,6,17,16) -59.7803 -DE/DX = 0.0 ! ! D33 D(19,6,17,16) 178.8738 -DE/DX = 0.0 ! ! D34 D(3,7,9,10) 50.7361 -DE/DX = 0.0 ! ! D35 D(3,7,9,11) -128.8967 -DE/DX = 0.0 ! ! D36 D(16,7,9,10) -60.6189 -DE/DX = 0.0 ! ! D37 D(16,7,9,11) 119.7483 -DE/DX = 0.0 ! ! D38 D(18,7,9,10) 178.9779 -DE/DX = 0.0 ! ! D39 D(18,7,9,11) -0.6549 -DE/DX = 0.0 ! ! D40 D(3,7,16,15) 52.8765 -DE/DX = 0.0 ! ! D41 D(3,7,16,17) -61.955 -DE/DX = 0.0 ! ! D42 D(9,7,16,15) 168.5575 -DE/DX = 0.0 ! ! D43 D(9,7,16,17) 53.726 -DE/DX = 0.0 ! ! D44 D(18,7,16,15) -68.4648 -DE/DX = 0.0 ! ! D45 D(18,7,16,17) 176.7037 -DE/DX = 0.0 ! ! D46 D(7,9,10,6) 2.0887 -DE/DX = 0.0 ! ! D47 D(7,9,10,12) -179.493 -DE/DX = 0.0 ! ! D48 D(11,9,10,6) -178.3056 -DE/DX = 0.0 ! ! D49 D(11,9,10,12) 0.1126 -DE/DX = 0.0 ! ! D50 D(7,16,17,6) 3.5997 -DE/DX = 0.0 ! ! D51 D(15,16,17,6) -107.7806 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.860563 1.993493 0.304739 2 6 0 1.089172 0.906852 0.260945 3 6 0 1.499704 -0.423706 -0.253199 4 6 0 2.702806 -0.713967 -0.754502 5 1 0 2.885831 2.010229 -0.040736 6 6 0 -0.356732 0.919465 0.750760 7 6 0 0.387832 -1.441447 -0.165162 8 1 0 3.501512 0.008779 -0.841490 9 6 0 -0.200408 -1.442910 1.206882 10 6 0 -0.560902 -0.245750 1.696356 11 1 0 -0.298971 -2.386647 1.729037 12 1 0 -0.992498 -0.061844 2.668522 13 1 0 1.523815 2.950807 0.677330 14 1 0 2.974187 -1.689162 -1.130673 15 8 0 -0.355352 -0.456731 -2.559802 16 16 0 -0.962211 -0.737397 -1.266513 17 8 0 -1.222922 0.693599 -0.382431 18 1 0 0.688059 -2.441236 -0.526020 19 1 0 -0.697894 1.898892 1.141761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333322 0.000000 3 C 2.506863 1.484340 0.000000 4 C 3.026831 2.502399 1.335294 0.000000 5 H 1.082039 2.129890 2.809008 2.822092 0.000000 6 C 2.503770 1.526669 2.501679 3.780832 3.511473 7 C 3.766769 2.487560 1.509902 2.497128 4.262575 8 H 2.818802 2.800229 2.130813 1.080676 2.241891 9 C 4.107350 2.842392 2.461908 3.578691 4.796414 10 C 3.579706 2.472173 2.842275 4.108250 4.470670 11 H 5.087026 3.863855 3.319281 4.239868 5.710304 12 H 4.236960 3.326883 3.857262 5.079136 5.164784 13 H 1.081052 2.130737 3.500544 4.107400 1.804271 14 H 4.106399 3.497023 2.132004 1.079888 3.857624 15 O 4.372582 3.450018 2.960193 3.560563 4.789244 16 S 4.230206 3.040536 2.680716 3.700683 4.884609 17 O 3.416110 2.409397 2.945805 4.187006 4.328062 18 H 4.661732 3.462644 2.191718 2.663619 4.988110 19 H 2.693558 2.225665 3.488526 4.689094 3.775417 6 7 8 9 10 6 C 0.000000 7 C 2.639545 0.000000 8 H 4.272079 3.500796 0.000000 9 C 2.411079 1.492827 4.472967 0.000000 10 C 1.514451 2.407288 4.796734 1.342659 0.000000 11 H 3.448295 2.225554 5.175842 1.083051 2.157109 12 H 2.246103 3.440695 5.702745 2.161283 1.079446 13 H 2.769151 4.614341 3.856635 4.749538 3.949991 14 H 4.630308 2.771788 1.801305 3.950045 4.751041 15 O 3.585211 2.693749 4.247904 3.896724 4.266338 16 S 2.679775 1.879169 4.545574 2.682494 3.030076 17 O 1.444100 2.683311 4.795831 2.852389 2.375290 18 H 3.743804 1.104506 3.744010 2.188373 3.364375 19 H 1.108400 3.747628 5.014062 3.379256 2.219421 11 12 13 14 15 11 H 0.000000 12 H 2.601600 0.000000 13 H 5.737338 4.401447 0.000000 14 H 4.402044 5.728581 5.186691 0.000000 15 O 4.703391 5.281786 5.061779 3.827157 0.000000 16 S 3.483279 3.992718 4.854040 4.052104 1.455900 17 O 3.847063 3.151524 3.709804 4.883968 2.610916 18 H 2.462212 4.323295 5.587546 2.481452 3.027084 19 H 4.343947 2.502454 2.501642 5.614470 4.400894 16 17 18 19 16 S 0.000000 17 O 1.702152 0.000000 18 H 2.484912 3.674188 0.000000 19 H 3.580457 2.012846 4.851708 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.508424 0.088446 -1.104881 2 6 0 1.375532 0.190206 -0.409217 3 6 0 0.852906 -0.821293 0.543148 4 6 0 1.444942 -1.983723 0.828206 5 1 0 3.171713 -0.764086 -1.041274 6 6 0 0.458339 1.404873 -0.527789 7 6 0 -0.457948 -0.402021 1.164177 8 1 0 2.372839 -2.305422 0.377232 9 6 0 -0.350410 0.985416 1.704538 10 6 0 0.137815 1.910878 0.863177 11 1 0 -0.658562 1.170547 2.726188 12 1 0 0.290066 2.955526 1.088422 13 1 0 2.853347 0.842200 -1.798824 14 1 0 1.039207 -2.707488 1.519365 15 8 0 -1.557913 -1.517277 -1.027298 16 16 0 -1.629555 -0.259198 -0.298086 17 8 0 -0.790168 0.976711 -1.113735 18 1 0 -0.846564 -1.137847 1.890449 19 1 0 0.817891 2.181572 -1.232068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3570199 1.1201401 0.9693905 ********************************************************************** 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 -- -1.17310 -1.11266 -1.03892 -1.01204 -0.98347 Alpha occ. eigenvalues -- -0.90311 -0.86572 -0.79888 -0.78177 -0.71130 Alpha occ. eigenvalues -- -0.64586 -0.63743 -0.61304 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54778 -0.52784 -0.51911 -0.50481 -0.49430 Alpha occ. eigenvalues -- -0.47266 -0.46708 -0.45290 -0.43333 -0.40920 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00173 0.01789 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11376 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13605 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20428 0.20695 0.20981 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22818 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17310 -1.11266 -1.03892 -1.01204 -0.98347 1 1 C 1S 0.04777 -0.10519 -0.19750 -0.38450 -0.23509 2 1PX -0.03651 0.05628 0.05593 0.10649 0.06222 3 1PY 0.00323 -0.01248 0.02153 -0.00545 -0.05223 4 1PZ 0.01946 -0.03236 -0.05843 -0.06065 -0.01994 5 2 C 1S 0.17641 -0.24557 -0.24602 -0.37359 -0.20952 6 1PX -0.07432 0.05255 -0.06648 -0.10894 -0.06525 7 1PY 0.00747 -0.03891 0.10345 0.02026 -0.14311 8 1PZ 0.03175 -0.02206 -0.04878 0.09218 0.09314 9 3 C 1S 0.20699 -0.17609 -0.39837 -0.10736 0.30626 10 1PX -0.06402 -0.00075 -0.04204 -0.13482 -0.01772 11 1PY 0.05378 -0.06567 0.04445 0.02509 -0.15537 12 1PZ -0.01205 0.01199 -0.01099 0.10162 0.08504 13 4 C 1S 0.06487 -0.06310 -0.30873 -0.12940 0.35013 14 1PX -0.02939 0.01301 0.04968 -0.01609 -0.06928 15 1PY 0.04172 -0.04181 -0.11159 -0.04101 0.07952 16 1PZ -0.00971 0.00962 0.02893 0.04087 -0.00380 17 5 H 1S 0.01418 -0.03212 -0.08922 -0.14880 -0.06586 18 6 C 1S 0.22342 -0.33405 0.13900 -0.14194 -0.26722 19 1PX -0.06389 0.04643 -0.18650 -0.03332 -0.13115 20 1PY -0.07652 0.04941 0.00378 0.08526 -0.04359 21 1PZ 0.03634 -0.04559 -0.08123 0.13520 -0.07862 22 7 C 1S 0.28086 -0.14223 -0.20772 0.26624 0.19878 23 1PX 0.00425 -0.07511 -0.09094 -0.02402 0.04857 24 1PY 0.04013 -0.08376 0.03686 0.11077 -0.09280 25 1PZ -0.09239 -0.01365 -0.00234 0.05634 -0.02589 26 8 H 1S 0.01769 -0.02297 -0.11712 -0.07407 0.11964 27 9 C 1S 0.19197 -0.24197 -0.09647 0.42526 -0.11830 28 1PX 0.01446 -0.03865 -0.01892 0.01314 -0.04358 29 1PY -0.03308 -0.01111 0.05248 0.00769 -0.12824 30 1PZ -0.08724 0.08993 0.00065 -0.06071 0.04412 31 10 C 1S 0.17481 -0.27803 0.00486 0.27667 -0.30054 32 1PX -0.01772 0.01204 -0.01514 -0.06686 -0.02348 33 1PY -0.08759 0.09798 0.02364 -0.08496 0.02183 34 1PZ -0.02627 0.03716 -0.06066 0.12404 0.02404 35 11 H 1S 0.04959 -0.06934 -0.03829 0.16652 -0.03885 36 12 H 1S 0.04185 -0.08236 0.00583 0.09549 -0.12750 37 13 H 1S 0.01493 -0.03801 -0.05854 -0.14602 -0.11131 38 14 H 1S 0.02276 -0.01772 -0.11014 -0.03086 0.14826 39 15 O 1S 0.39631 0.50354 -0.06005 -0.05326 -0.24204 40 1PX 0.01727 -0.01590 0.00394 0.00011 0.02214 41 1PY 0.20281 0.19111 0.00582 -0.01458 -0.03556 42 1PZ 0.11913 0.11189 -0.02588 0.01017 -0.02477 43 16 S 1S 0.52364 0.27527 0.06830 0.03641 0.07438 44 1PX 0.16438 -0.03648 0.04429 0.00561 0.08403 45 1PY -0.11606 -0.25318 0.13548 -0.00442 0.14262 46 1PZ -0.07552 -0.14141 -0.08496 0.10359 0.03360 47 1D 0 -0.00732 -0.00597 -0.00681 0.00882 0.00347 48 1D+1 0.00529 -0.00462 -0.01419 0.01370 -0.00084 49 1D-1 0.03232 0.04495 -0.01443 0.00070 -0.03590 50 1D+2 -0.03510 -0.04618 -0.00455 0.00587 0.01427 51 1D-2 0.01156 -0.00753 0.01861 -0.00312 0.01027 52 17 O 1S 0.30077 -0.21556 0.60740 -0.25987 0.34555 53 1PX 0.03894 -0.12735 0.06896 -0.07624 -0.07503 54 1PY -0.09018 -0.06133 -0.01326 0.00358 -0.07369 55 1PZ 0.11810 -0.08202 0.09933 -0.00174 0.02977 56 18 H 1S 0.08801 -0.03198 -0.09529 0.10513 0.10472 57 19 H 1S 0.05776 -0.11220 0.05486 -0.08318 -0.13198 6 7 8 9 10 O O O O O Eigenvalues -- -0.90311 -0.86572 -0.79888 -0.78177 -0.71130 1 1 C 1S -0.34273 0.26862 -0.15567 0.18052 0.19702 2 1PX 0.02576 0.05549 -0.06125 0.11000 0.19196 3 1PY -0.00343 -0.04794 -0.02973 0.05135 -0.06716 4 1PZ -0.01156 -0.00384 0.06931 -0.10100 -0.07674 5 2 C 1S -0.13213 -0.09593 0.13897 -0.23069 -0.18987 6 1PX -0.15586 0.21688 -0.08137 0.10641 0.08216 7 1PY 0.04145 -0.10664 -0.06996 0.15821 -0.15116 8 1PZ 0.09482 -0.06627 0.12693 -0.15698 0.06383 9 3 C 1S 0.13918 -0.08716 0.10109 -0.23432 0.21438 10 1PX 0.10273 0.17604 0.08183 -0.05781 -0.15821 11 1PY -0.16696 -0.16035 0.08155 -0.21379 0.01230 12 1PZ 0.03958 0.00593 -0.14284 0.11811 0.08630 13 4 C 1S 0.35756 0.25567 -0.04412 0.23131 -0.22786 14 1PX -0.01895 0.05856 0.02284 0.01682 -0.15229 15 1PY 0.02912 -0.02641 0.05063 -0.15028 0.18539 16 1PZ -0.00139 -0.01491 -0.05671 0.06251 -0.01155 17 5 H 1S -0.14247 0.16719 -0.07959 0.10318 0.18460 18 6 C 1S 0.29070 -0.27968 -0.07811 0.18771 -0.12153 19 1PX -0.05521 -0.08623 0.09393 0.02383 -0.15188 20 1PY 0.10887 0.05110 -0.04013 0.19321 0.17688 21 1PZ 0.03286 0.04363 0.22744 0.01304 0.11056 22 7 C 1S -0.25434 -0.25339 -0.25991 0.11389 0.14313 23 1PX 0.09741 -0.02562 0.00993 -0.20733 0.15388 24 1PY -0.07340 0.09296 0.00740 -0.09525 -0.20610 25 1PZ -0.00907 0.07613 -0.23579 -0.02925 -0.08237 26 8 H 1S 0.14680 0.15809 -0.00970 0.13272 -0.20943 27 9 C 1S -0.12158 0.29845 -0.19090 -0.15819 -0.23644 28 1PX 0.06763 0.02303 0.07377 -0.05035 0.09728 29 1PY 0.14754 0.21897 0.18218 -0.02655 0.05535 30 1PZ -0.03702 0.03173 -0.12959 -0.05563 -0.15012 31 10 C 1S 0.24496 0.25727 0.20443 0.09810 0.25372 32 1PX 0.04526 -0.09332 0.03754 0.03833 0.04290 33 1PY 0.05208 0.00866 0.04217 0.10105 0.18154 34 1PZ -0.10933 0.22486 -0.01634 -0.16441 -0.06087 35 11 H 1S -0.06998 0.17006 -0.15513 -0.09677 -0.21097 36 12 H 1S 0.13054 0.14163 0.11743 0.08667 0.22415 37 13 H 1S -0.14967 0.11616 -0.12193 0.16323 0.13554 38 14 H 1S 0.15743 0.11013 -0.06693 0.18570 -0.15584 39 15 O 1S 0.26607 0.06962 -0.32407 -0.28615 0.10065 40 1PX -0.01781 -0.01651 0.01944 0.00486 0.01576 41 1PY -0.00708 0.02069 0.10725 0.07451 -0.07157 42 1PZ -0.00612 -0.03373 0.01865 0.08745 -0.01640 43 16 S 1S -0.21767 -0.00709 0.33591 0.32370 -0.13899 44 1PX -0.08096 -0.04402 0.06006 0.02777 0.02145 45 1PY -0.12340 0.07298 0.15276 0.02181 -0.03155 46 1PZ -0.08719 -0.13910 -0.05452 0.14795 0.01500 47 1D 0 -0.01269 -0.00578 -0.00593 0.00957 -0.00411 48 1D+1 -0.00629 -0.02018 -0.01358 0.01446 0.00827 49 1D-1 0.03084 -0.00424 -0.03084 -0.01176 -0.00711 50 1D+2 -0.01376 -0.01992 0.00458 0.00801 -0.00041 51 1D-2 -0.01012 0.01284 0.01620 -0.00278 -0.00904 52 17 O 1S -0.03107 0.24657 -0.15878 -0.17759 0.10963 53 1PX 0.16313 -0.16528 -0.24913 -0.01003 -0.05327 54 1PY 0.14729 -0.05529 -0.23787 0.00791 0.10405 55 1PZ -0.00913 -0.02202 0.10382 0.08504 -0.01868 56 18 H 1S -0.10487 -0.11194 -0.21343 0.12151 0.08071 57 19 H 1S 0.14409 -0.12938 -0.11494 0.16645 -0.05009 11 12 13 14 15 O O O O O Eigenvalues -- -0.64586 -0.63743 -0.61304 -0.59768 -0.55691 1 1 C 1S -0.10159 -0.00868 0.07299 -0.00775 0.00771 2 1PX -0.23592 0.03159 0.22557 0.14487 0.29877 3 1PY 0.11001 -0.19842 0.15232 -0.11161 -0.15304 4 1PZ 0.09483 0.04277 -0.26172 0.05636 -0.15542 5 2 C 1S 0.13267 -0.04303 -0.17130 -0.09099 -0.01359 6 1PX 0.08405 0.01141 -0.16857 0.06527 -0.31215 7 1PY 0.06212 -0.27697 0.14486 -0.07126 -0.03463 8 1PZ -0.08876 0.03547 -0.01412 0.17529 0.13932 9 3 C 1S 0.06103 0.09309 0.18191 0.07499 -0.00212 10 1PX -0.00751 0.14868 -0.10114 0.22582 -0.07984 11 1PY -0.08573 -0.04006 -0.11657 0.00538 0.20099 12 1PZ 0.04538 -0.18345 0.13807 0.02403 -0.15636 13 4 C 1S -0.06499 -0.07243 -0.03319 -0.03994 0.00624 14 1PX -0.13437 0.04679 -0.22212 0.09478 0.20763 15 1PY 0.11227 0.17237 0.18259 0.22698 -0.19285 16 1PZ 0.02136 -0.17936 0.04489 -0.11015 -0.07684 17 5 H 1S -0.19865 0.10816 0.03548 0.11718 0.21938 18 6 C 1S 0.00311 0.00584 0.10831 0.15302 0.04859 19 1PX 0.22426 -0.26044 0.09564 0.08030 0.06592 20 1PY 0.11296 0.07928 -0.04428 0.33926 -0.11796 21 1PZ -0.16917 -0.21105 -0.14543 0.11560 -0.00684 22 7 C 1S 0.03917 -0.09065 -0.18357 -0.01968 0.02690 23 1PX -0.03345 -0.18257 0.27120 0.01827 0.00277 24 1PY -0.25503 0.00555 0.01570 0.21071 -0.06968 25 1PZ 0.14096 -0.11385 -0.12705 0.22324 -0.02394 26 8 H 1S -0.13868 0.00589 -0.18876 0.02071 0.19680 27 9 C 1S 0.00892 0.06801 0.12840 0.07017 -0.03091 28 1PX -0.04000 -0.12351 0.06261 -0.08322 -0.07886 29 1PY 0.09744 0.11914 0.12445 -0.29137 -0.02478 30 1PZ 0.31187 0.11168 0.12731 0.11736 0.32134 31 10 C 1S 0.07380 -0.04117 -0.12632 -0.07894 -0.01371 32 1PX 0.09058 -0.13090 -0.02192 0.11033 0.12016 33 1PY 0.35226 0.07433 -0.15501 -0.02689 0.30878 34 1PZ 0.13619 0.06259 0.11744 -0.30767 0.00098 35 11 H 1S 0.21408 0.13880 0.14726 0.09846 0.21446 36 12 H 1S 0.28116 0.02089 -0.15134 -0.08734 0.21420 37 13 H 1S -0.08696 -0.09882 0.26652 -0.04179 0.07029 38 14 H 1S -0.03662 -0.19255 -0.03246 -0.19032 0.01009 39 15 O 1S -0.12302 -0.19587 -0.16276 0.01521 0.06299 40 1PX -0.02419 -0.02377 0.00319 -0.09606 0.15486 41 1PY 0.09235 0.09250 0.18391 0.07700 -0.07105 42 1PZ 0.03145 0.21592 0.01496 -0.11409 -0.10010 43 16 S 1S 0.06553 0.17007 0.07855 0.07114 -0.07184 44 1PX -0.06078 -0.04068 -0.00482 -0.13111 0.17739 45 1PY -0.02596 -0.18658 -0.01271 0.14748 0.04976 46 1PZ -0.07910 0.22537 -0.16292 -0.16151 -0.04416 47 1D 0 0.00965 -0.00511 -0.01139 0.00554 0.00638 48 1D+1 -0.01146 0.02772 -0.01825 -0.01113 -0.02049 49 1D-1 -0.01448 0.03705 0.01697 0.00437 -0.02534 50 1D+2 -0.00787 0.00338 0.00156 -0.02173 0.02501 51 1D-2 -0.01039 -0.02310 -0.00094 0.02082 -0.00398 52 17 O 1S 0.12976 -0.08727 -0.09213 0.00819 -0.06341 53 1PX -0.13217 0.33996 0.07861 -0.30334 0.07968 54 1PY -0.04436 0.26573 -0.11434 0.03061 -0.23847 55 1PZ -0.21759 0.04107 -0.02595 0.03145 0.03664 56 18 H 1S 0.19347 -0.05575 -0.21485 -0.01716 0.03508 57 19 H 1S 0.17248 0.06702 0.12268 0.20640 -0.01251 16 17 18 19 20 O O O O O Eigenvalues -- -0.54778 -0.52784 -0.51911 -0.50481 -0.49430 1 1 C 1S 0.00277 0.03513 0.02976 0.01501 0.01245 2 1PX -0.09946 0.05151 -0.11027 -0.03297 -0.17726 3 1PY 0.11610 -0.15137 -0.27266 0.37845 0.07764 4 1PZ -0.05034 0.09034 0.21656 -0.15170 -0.02025 5 2 C 1S -0.01982 0.06295 0.00070 0.06066 -0.05132 6 1PX 0.02793 -0.01858 0.16882 -0.01586 0.10166 7 1PY 0.04102 0.03295 -0.14516 -0.02869 -0.05739 8 1PZ -0.13028 0.05072 -0.06496 0.11392 -0.17328 9 3 C 1S 0.01979 -0.04940 0.00549 0.07597 -0.01653 10 1PX 0.10616 0.04841 -0.20822 0.00460 0.03618 11 1PY -0.29715 -0.00247 0.07737 0.17037 -0.05407 12 1PZ -0.02804 0.08041 0.03971 -0.02074 0.09759 13 4 C 1S -0.00450 -0.02790 -0.01523 0.02659 0.01799 14 1PX -0.18207 -0.15327 -0.25672 -0.02023 0.06790 15 1PY 0.25474 -0.02020 -0.23329 -0.10171 0.09975 16 1PZ -0.09757 0.18165 0.27856 0.12680 -0.04473 17 5 H 1S -0.11093 0.12157 0.11367 -0.23627 -0.11907 18 6 C 1S 0.04691 0.04763 0.02642 -0.09529 -0.06806 19 1PX -0.08189 -0.20677 -0.06734 -0.14052 -0.18578 20 1PY -0.06981 -0.23407 0.21460 -0.01204 -0.06845 21 1PZ 0.09697 0.28374 -0.08474 0.12853 -0.10706 22 7 C 1S -0.06011 -0.07772 -0.03932 -0.03687 0.06834 23 1PX -0.22636 0.01747 0.19439 0.07685 0.14515 24 1PY -0.06328 -0.24140 0.11082 0.20352 0.29021 25 1PZ -0.01970 0.30263 -0.21433 -0.10628 0.13557 26 8 H 1S -0.14425 -0.15034 -0.18558 -0.02937 0.03887 27 9 C 1S 0.00225 -0.03583 0.04673 -0.00677 -0.00240 28 1PX -0.18822 0.01734 -0.07179 -0.13350 -0.01493 29 1PY 0.07780 0.04026 -0.02209 -0.16593 -0.30416 30 1PZ 0.11525 0.19039 0.12067 0.17045 -0.12155 31 10 C 1S -0.01976 0.03810 -0.06587 -0.02129 0.03880 32 1PX -0.09322 0.05668 -0.03723 0.04219 0.00151 33 1PY 0.02429 -0.07521 0.07025 0.24095 0.26625 34 1PZ -0.10740 -0.16274 -0.06874 -0.14419 -0.00237 35 11 H 1S 0.13022 0.11881 0.12512 0.12884 -0.13048 36 12 H 1S -0.02034 -0.05294 -0.00074 0.14629 0.22311 37 13 H 1S 0.05419 -0.09430 -0.24518 0.26541 0.01117 38 14 H 1S -0.11851 0.12303 0.29475 0.12636 -0.08432 39 15 O 1S 0.24753 -0.13700 0.05155 0.01610 -0.08756 40 1PX 0.16625 -0.18628 0.14153 -0.22625 0.10224 41 1PY -0.32287 0.24146 -0.03457 -0.09114 0.33049 42 1PZ -0.16819 0.05289 -0.09936 0.15646 -0.19798 43 16 S 1S -0.01187 -0.00868 0.01776 0.06916 -0.06525 44 1PX 0.18398 -0.16747 0.12209 -0.17158 0.10790 45 1PY 0.21331 -0.06828 0.09587 -0.02107 -0.00402 46 1PZ 0.11688 -0.17003 -0.02206 0.15362 -0.23911 47 1D 0 -0.00434 -0.02417 -0.00557 -0.03332 0.02717 48 1D+1 -0.01508 -0.01906 -0.00257 0.03357 -0.02057 49 1D-1 -0.05681 0.03298 -0.00124 0.00875 0.07366 50 1D+2 0.02154 -0.03612 0.01418 -0.02528 0.01853 51 1D-2 0.01677 0.03384 -0.01207 0.02641 0.00021 52 17 O 1S -0.14578 -0.05852 -0.08655 0.04502 -0.14183 53 1PX -0.00384 0.14755 -0.03860 -0.07709 0.32969 54 1PY -0.15218 -0.01473 0.03693 0.28411 -0.18313 55 1PZ 0.38665 0.24441 0.14868 0.14202 0.10171 56 18 H 1S 0.04319 0.21875 -0.21608 -0.18349 -0.08730 57 19 H 1S -0.07391 -0.28858 0.14437 -0.14545 -0.06804 21 22 23 24 25 O O O O O Eigenvalues -- -0.47266 -0.46708 -0.45290 -0.43333 -0.40920 1 1 C 1S 0.01728 -0.00140 0.01597 -0.01330 -0.00931 2 1PX -0.10865 0.12978 -0.02278 0.20163 -0.13653 3 1PY 0.18826 -0.09025 -0.09146 0.21114 -0.05908 4 1PZ 0.04786 0.06947 0.22787 0.19859 -0.23356 5 2 C 1S -0.03447 0.01346 -0.07730 0.01905 -0.01221 6 1PX 0.17918 -0.02701 0.18681 0.17590 -0.10987 7 1PY -0.01523 0.12971 0.27268 0.06247 -0.28817 8 1PZ 0.01231 0.08044 -0.08490 0.39749 -0.13458 9 3 C 1S -0.00578 -0.05125 -0.02875 0.01380 0.00552 10 1PX -0.10352 0.20389 -0.12484 0.31076 0.05486 11 1PY 0.02884 -0.13530 -0.05153 0.27935 0.04670 12 1PZ 0.00403 0.03339 0.34287 0.23468 -0.13897 13 4 C 1S -0.01150 0.03275 0.00529 -0.01166 -0.01897 14 1PX 0.16721 -0.23300 0.24937 0.15273 -0.04646 15 1PY -0.04592 0.13372 0.15450 0.10380 -0.08030 16 1PZ -0.12737 0.14132 -0.08656 0.33826 0.00466 17 5 H 1S -0.14708 0.10949 0.07994 -0.03870 -0.05465 18 6 C 1S -0.01595 -0.00704 0.02129 -0.02447 0.00043 19 1PX -0.09867 0.12540 0.02490 -0.03384 -0.02257 20 1PY 0.15023 -0.12256 -0.11685 0.04581 0.14065 21 1PZ 0.22415 0.13457 0.00503 -0.19729 -0.13607 22 7 C 1S -0.01604 -0.06281 0.02075 -0.03479 -0.06838 23 1PX 0.11713 -0.17010 0.27533 -0.06077 0.10393 24 1PY -0.15411 0.28414 0.00269 -0.06882 0.01021 25 1PZ -0.05495 0.02659 -0.13745 0.10933 0.30618 26 8 H 1S 0.14753 -0.20834 0.17374 -0.04509 -0.03213 27 9 C 1S 0.01496 0.02032 -0.00920 -0.03478 0.02397 28 1PX 0.04291 -0.02402 0.17349 0.08228 0.25939 29 1PY 0.05968 -0.22421 -0.03626 0.10174 -0.09375 30 1PZ 0.18056 -0.01844 0.14913 -0.04778 -0.03793 31 10 C 1S 0.00812 0.03364 -0.02934 -0.04689 -0.00073 32 1PX 0.07456 0.16774 0.18177 -0.04738 0.12700 33 1PY -0.16142 0.07522 0.04977 0.01743 -0.05070 34 1PZ -0.19315 -0.08534 0.07515 0.21153 0.12508 35 11 H 1S 0.14942 -0.02783 0.06617 -0.07072 -0.10065 36 12 H 1S -0.14502 0.08480 0.05500 0.01547 -0.00277 37 13 H 1S 0.05776 -0.05639 -0.17181 0.06757 0.05902 38 14 H 1S -0.09280 0.08282 -0.20503 0.07119 0.05745 39 15 O 1S -0.11055 -0.04406 0.03364 0.02731 -0.01169 40 1PX 0.50888 0.26591 -0.19720 0.22661 0.03362 41 1PY 0.19086 -0.09681 -0.25292 -0.03730 -0.20456 42 1PZ 0.20080 0.35930 0.24588 -0.03860 0.48571 43 16 S 1S -0.16099 -0.06871 0.06257 0.07458 -0.03752 44 1PX 0.28657 0.15526 -0.05595 0.08476 0.01018 45 1PY -0.16720 -0.18136 0.00161 0.06522 0.01157 46 1PZ -0.07268 0.14450 0.12035 0.03477 -0.06471 47 1D 0 -0.02576 -0.01812 -0.06724 -0.00579 -0.12600 48 1D+1 -0.03786 -0.02480 0.00193 -0.03049 -0.06946 49 1D-1 0.02386 -0.01451 -0.05232 -0.00822 -0.06967 50 1D+2 -0.04264 -0.02074 -0.01777 0.00511 -0.09650 51 1D-2 -0.08422 -0.04046 0.05422 -0.02446 0.04792 52 17 O 1S 0.04085 0.12001 0.00127 -0.06703 -0.04893 53 1PX -0.08156 0.07266 0.06849 0.10263 -0.07158 54 1PY 0.12467 -0.13072 -0.08951 -0.00163 -0.18199 55 1PZ 0.00870 -0.31276 0.17716 0.19547 0.30924 56 18 H 1S 0.00571 -0.11813 -0.14422 0.09619 0.09654 57 19 H 1S -0.06518 -0.11502 -0.06107 0.11493 0.16497 26 27 28 29 30 O O O O V Eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 -0.00885 1 1 C 1S -0.02211 0.00870 0.00689 -0.00819 0.00192 2 1PX 0.03814 -0.03415 -0.25844 -0.06735 0.18213 3 1PY -0.15322 0.04431 -0.21507 -0.07421 0.16126 4 1PZ -0.06755 -0.01912 -0.35665 -0.11962 0.26327 5 2 C 1S 0.08121 -0.03704 0.00090 -0.00936 0.03517 6 1PX -0.20339 0.05879 -0.17333 -0.03742 -0.16299 7 1PY 0.19403 -0.11153 -0.15425 -0.04302 -0.06484 8 1PZ -0.10872 0.01357 -0.28286 -0.05793 -0.19317 9 3 C 1S -0.03587 -0.03210 0.00656 -0.03025 -0.06109 10 1PX -0.00515 0.04881 0.15649 0.13984 -0.01231 11 1PY -0.09464 -0.05859 0.17691 0.03637 -0.10078 12 1PZ 0.03320 -0.12815 0.31358 0.07117 -0.15013 13 4 C 1S 0.02017 0.00666 -0.00338 0.01738 0.01245 14 1PX -0.03097 -0.09685 0.27787 0.10209 0.10911 15 1PY 0.06036 -0.03835 0.21450 0.13926 0.11720 16 1PZ -0.04088 -0.04680 0.37296 0.20802 0.17029 17 5 H 1S 0.11512 -0.05116 -0.00286 0.00246 0.00659 18 6 C 1S 0.00628 -0.02404 0.01470 -0.01608 0.05593 19 1PX 0.11209 -0.08313 -0.04304 0.10361 -0.20099 20 1PY -0.21552 0.03794 -0.01181 0.06581 -0.07214 21 1PZ -0.08385 0.03770 0.07848 0.01549 -0.08414 22 7 C 1S -0.00202 -0.00433 -0.02992 0.10675 -0.01080 23 1PX 0.01530 -0.12819 0.04928 -0.27271 0.02812 24 1PY 0.07399 0.02077 -0.05694 0.02280 -0.01043 25 1PZ 0.07695 -0.06715 -0.01330 -0.27830 0.04272 26 8 H 1S -0.00413 -0.04717 0.01580 -0.03085 -0.01706 27 9 C 1S -0.00337 -0.00331 -0.02826 -0.00855 0.00752 28 1PX 0.08093 0.51014 -0.02851 0.04657 0.29201 29 1PY -0.06412 -0.10179 0.06126 0.04334 -0.09348 30 1PZ -0.04303 0.20166 0.05171 0.04033 0.09923 31 10 C 1S -0.05625 0.01968 0.04226 -0.02382 0.02115 32 1PX 0.03550 0.56583 -0.02157 0.14588 -0.23613 33 1PY 0.10913 -0.14914 -0.04172 -0.03043 0.04376 34 1PZ 0.22066 0.12526 -0.12745 0.07501 -0.10507 35 11 H 1S -0.07627 0.02728 0.05026 0.03026 0.00001 36 12 H 1S 0.10612 -0.02280 -0.04007 -0.01197 0.01230 37 13 H 1S -0.06414 0.03471 -0.00052 0.00030 -0.00429 38 14 H 1S -0.03630 0.03315 -0.01235 0.01255 0.00140 39 15 O 1S 0.00130 0.03637 0.02091 -0.02104 -0.04710 40 1PX 0.30051 0.03352 0.16691 -0.38571 -0.17468 41 1PY 0.16952 -0.02236 -0.10375 0.26035 -0.21973 42 1PZ -0.03389 -0.34612 -0.08974 -0.00321 0.04084 43 16 S 1S 0.01023 0.17368 0.16194 -0.35184 0.10825 44 1PX -0.03097 -0.03546 -0.09409 0.40823 0.37956 45 1PY 0.05576 0.05075 0.04460 -0.17220 0.05545 46 1PZ 0.01320 0.12746 0.08064 0.01680 -0.29681 47 1D 0 -0.01361 0.07324 0.02511 0.03861 0.00123 48 1D+1 -0.00087 0.02463 -0.01851 0.10869 0.08271 49 1D-1 0.06019 0.00966 -0.02087 0.05814 -0.06495 50 1D+2 -0.05119 0.09472 0.05539 -0.08145 0.02503 51 1D-2 -0.07363 -0.03573 -0.06550 0.12998 -0.00382 52 17 O 1S 0.00412 -0.00307 -0.00183 0.05037 -0.14405 53 1PX -0.32432 0.16231 0.00726 -0.14333 -0.11843 54 1PY 0.57380 0.10302 0.04556 -0.02445 0.21149 55 1PZ 0.29937 -0.06938 -0.23661 0.21669 -0.23310 56 18 H 1S -0.00789 -0.01215 -0.00806 -0.02746 0.02875 57 19 H 1S -0.05448 -0.03851 -0.06171 0.06350 -0.05083 31 32 33 34 35 V V V V V Eigenvalues -- -0.00173 0.01789 0.03446 0.04162 0.06333 1 1 C 1S -0.01165 -0.00965 0.00281 0.00519 0.00905 2 1PX -0.16615 0.12969 -0.07644 0.09767 0.15543 3 1PY -0.16314 0.10354 -0.06443 0.09193 0.14780 4 1PZ -0.27446 0.17022 -0.10599 0.15394 0.24904 5 2 C 1S 0.03714 0.01926 0.00745 -0.01800 -0.01292 6 1PX 0.10495 -0.12798 0.06645 -0.09931 -0.21287 7 1PY 0.16766 -0.07349 0.08991 -0.13138 -0.20339 8 1PZ 0.19766 -0.17018 0.11025 -0.16634 -0.32068 9 3 C 1S -0.03675 -0.00608 -0.01964 0.02241 0.00394 10 1PX 0.21843 -0.04976 0.06702 0.04082 0.27048 11 1PY 0.12260 -0.06290 0.04379 0.06112 0.24764 12 1PZ 0.21990 -0.12303 0.05740 0.12080 0.42299 13 4 C 1S -0.00316 0.00027 0.02098 -0.01365 0.00192 14 1PX -0.21936 0.08306 -0.06160 -0.05287 -0.21963 15 1PY -0.18661 0.06883 -0.01548 -0.06768 -0.17934 16 1PZ -0.32091 0.12276 -0.07519 -0.08667 -0.31802 17 5 H 1S 0.01241 0.00835 0.00327 -0.00745 -0.00489 18 6 C 1S -0.01499 -0.04680 0.05237 -0.00579 0.03461 19 1PX 0.01710 0.12567 -0.13316 0.00225 -0.09288 20 1PY 0.02855 0.05496 -0.04449 -0.03202 -0.06113 21 1PZ 0.02747 0.04900 -0.05049 -0.03667 -0.06762 22 7 C 1S -0.07962 -0.04868 0.17362 -0.08364 0.08310 23 1PX 0.15584 0.08165 -0.25905 0.13864 -0.11851 24 1PY 0.00488 0.00179 0.02942 0.01219 0.03631 25 1PZ 0.17850 0.07102 -0.30809 0.18393 -0.12800 26 8 H 1S -0.00692 -0.00567 -0.00923 0.00997 0.00405 27 9 C 1S -0.02827 0.01402 -0.03584 -0.06094 -0.03041 28 1PX 0.23265 0.33572 0.40184 -0.07865 -0.03270 29 1PY -0.00986 -0.08652 -0.05004 0.11510 0.06114 30 1PZ 0.09582 0.10614 0.15221 0.00199 -0.00435 31 10 C 1S -0.01877 0.01182 -0.01308 0.03424 0.02630 32 1PX -0.31056 -0.35892 -0.30674 0.11764 0.07875 33 1PY 0.07488 0.07086 0.07423 -0.03524 -0.02478 34 1PZ -0.06592 -0.13482 -0.09465 -0.03288 -0.03316 35 11 H 1S -0.01437 -0.01031 0.04217 0.01042 0.03198 36 12 H 1S -0.00588 -0.01198 0.00879 -0.02051 -0.00471 37 13 H 1S -0.00120 -0.00490 -0.00095 0.00129 -0.00136 38 14 H 1S 0.00505 0.00207 0.00514 -0.00377 0.00320 39 15 O 1S -0.03325 0.01178 0.09341 0.15876 -0.04909 40 1PX -0.14161 0.08079 0.09793 -0.11487 0.07361 41 1PY -0.07287 0.17379 0.15522 0.27586 -0.06047 42 1PZ -0.13111 -0.18172 0.23140 0.12888 -0.03709 43 16 S 1S 0.12000 -0.05620 -0.17075 -0.02727 -0.03872 44 1PX 0.37514 -0.18247 -0.29062 0.22586 -0.13340 45 1PY -0.14470 -0.27424 0.37528 0.50174 -0.20698 46 1PZ 0.14755 0.47248 -0.11950 0.40690 -0.11402 47 1D 0 0.03312 0.02552 -0.00649 -0.02082 0.03747 48 1D+1 0.00045 -0.11686 0.06161 -0.04060 0.02331 49 1D-1 -0.02377 -0.00663 0.10281 0.27882 -0.12175 50 1D+2 0.02108 -0.00276 -0.09246 -0.22006 0.05553 51 1D-2 0.05044 0.05667 -0.07557 -0.03030 0.03295 52 17 O 1S -0.00017 0.13145 -0.05958 -0.04614 -0.00672 53 1PX -0.00231 -0.07506 -0.02927 0.03234 -0.14364 54 1PY 0.07830 -0.22008 -0.10834 0.01325 -0.05480 55 1PZ -0.06159 0.15385 -0.08345 -0.17452 0.04156 56 18 H 1S -0.00327 -0.04308 0.01388 0.01804 -0.01168 57 19 H 1S -0.01584 0.05525 0.00139 -0.01791 0.02280 36 37 38 39 40 V V V V V Eigenvalues -- 0.11376 0.11655 0.12697 0.13547 0.13605 1 1 C 1S 0.05144 -0.04358 0.03100 -0.01006 -0.00693 2 1PX -0.07511 0.10344 0.01089 0.01420 -0.01956 3 1PY 0.04885 0.04962 -0.04219 0.04379 -0.01465 4 1PZ 0.04954 0.02027 0.05826 0.00162 0.07653 5 2 C 1S 0.10676 -0.01397 -0.16720 0.11644 0.24748 6 1PX -0.22296 -0.03953 0.14893 -0.15691 -0.22710 7 1PY 0.22698 0.04051 -0.40655 0.22575 -0.24282 8 1PZ -0.04331 -0.22524 0.06142 -0.10621 0.18511 9 3 C 1S 0.15736 0.00980 -0.08583 -0.17912 -0.12933 10 1PX -0.31866 0.18039 0.02216 0.33978 -0.20883 11 1PY 0.11817 0.09439 -0.11979 -0.01864 -0.19418 12 1PZ 0.09898 -0.08339 0.03657 -0.15991 0.36878 13 4 C 1S 0.04348 0.00427 -0.01602 0.02917 -0.00574 14 1PX -0.05251 -0.00948 0.02876 0.01270 -0.05692 15 1PY 0.07612 0.00021 -0.03852 0.02185 -0.06980 16 1PZ 0.01622 -0.04702 0.01234 -0.05221 0.02367 17 5 H 1S 0.08588 0.02852 -0.13689 0.07014 -0.01492 18 6 C 1S -0.04513 -0.23260 0.40810 0.06817 -0.10993 19 1PX -0.21254 0.52656 0.17960 -0.31075 0.10422 20 1PY 0.35655 0.25476 -0.18683 0.31360 0.13159 21 1PZ 0.21339 0.15309 0.40114 0.27907 0.16763 22 7 C 1S -0.01265 0.09241 0.16594 0.08357 -0.17129 23 1PX -0.27337 0.06942 0.08633 0.29938 -0.19376 24 1PY 0.35616 0.04596 0.17876 -0.21840 -0.31187 25 1PZ 0.24571 -0.08281 0.03661 -0.20858 -0.01114 26 8 H 1S 0.09090 -0.04324 -0.02492 -0.10363 0.09412 27 9 C 1S -0.12845 -0.00352 -0.11272 0.07632 0.15424 28 1PX 0.03743 0.07483 0.00142 -0.11511 -0.00835 29 1PY 0.26919 0.08199 0.15627 -0.16788 -0.34473 30 1PZ 0.14221 -0.00430 0.13670 -0.02949 -0.02443 31 10 C 1S -0.08446 0.01674 -0.18041 -0.16229 -0.01565 32 1PX -0.01925 -0.08731 -0.14994 -0.00923 -0.09669 33 1PY 0.09838 0.06142 0.10887 0.05063 -0.04210 34 1PZ 0.20729 -0.10531 0.33902 0.35678 0.10246 35 11 H 1S -0.10842 0.02674 -0.09711 -0.05631 -0.06400 36 12 H 1S -0.12823 -0.07976 -0.00547 0.01722 0.06748 37 13 H 1S -0.04500 -0.04380 0.08818 -0.04284 0.11395 38 14 H 1S -0.03738 0.05140 -0.01307 0.05814 -0.14432 39 15 O 1S -0.00762 -0.00614 -0.00473 0.01853 0.00588 40 1PX 0.00441 -0.00558 0.00373 -0.00186 -0.02459 41 1PY -0.02332 -0.06970 -0.01807 0.04220 -0.01345 42 1PZ 0.01338 0.06808 0.01598 0.00431 0.02531 43 16 S 1S 0.00580 0.05719 0.00909 -0.01852 0.01758 44 1PX 0.00971 0.00607 -0.00579 -0.03220 0.03628 45 1PY -0.01551 0.12860 -0.00341 0.03401 0.07954 46 1PZ -0.03432 -0.19562 -0.03085 0.06360 -0.04812 47 1D 0 0.04724 -0.04748 0.01918 -0.02865 0.00352 48 1D+1 -0.01004 0.12031 0.04403 -0.02973 0.03275 49 1D-1 0.01390 0.12366 0.02702 0.00319 0.04871 50 1D+2 0.02206 0.11399 0.04008 -0.00245 0.01195 51 1D-2 0.02794 -0.09000 -0.02315 -0.02419 -0.07232 52 17 O 1S 0.00308 0.11391 0.02643 -0.01248 0.03414 53 1PX 0.05657 0.41922 0.00032 -0.01676 0.15676 54 1PY -0.03898 0.16234 0.03853 -0.08543 0.04804 55 1PZ -0.02068 0.17413 -0.04092 -0.07043 0.03665 56 18 H 1S -0.01251 0.08998 -0.00483 0.04328 -0.19312 57 19 H 1S -0.01204 -0.11756 0.01502 0.00927 0.09012 41 42 43 44 45 V V V V V Eigenvalues -- 0.14834 0.18333 0.18881 0.20156 0.20266 1 1 C 1S 0.06979 -0.01047 0.09770 0.09243 -0.16268 2 1PX -0.02001 -0.00674 -0.17943 -0.20202 0.36715 3 1PY 0.05367 0.02122 0.01172 0.01215 -0.10821 4 1PZ 0.00261 -0.00782 0.11796 0.13039 -0.17351 5 2 C 1S -0.33709 -0.02967 -0.16523 -0.13314 0.28909 6 1PX 0.16757 0.00955 -0.12672 -0.17980 0.27622 7 1PY 0.12130 0.06559 -0.00573 -0.01062 -0.08454 8 1PZ -0.23704 -0.04432 0.07084 0.11742 -0.14845 9 3 C 1S 0.41270 -0.02615 -0.04389 0.01026 -0.20203 10 1PX -0.03235 0.02702 -0.08782 0.02065 -0.19393 11 1PY 0.31271 0.05796 0.08742 -0.06043 0.21172 12 1PZ -0.08511 -0.06922 0.02469 0.00486 0.02131 13 4 C 1S -0.07983 0.03262 0.02679 -0.01797 0.13254 14 1PX 0.01920 0.00044 -0.07261 0.01609 -0.20628 15 1PY -0.04173 0.05742 0.09904 -0.04684 0.25376 16 1PZ -0.02227 -0.02933 -0.01523 0.02319 -0.01615 17 5 H 1S 0.00531 0.03764 0.02827 0.04662 -0.17584 18 6 C 1S 0.18901 -0.29182 -0.11816 0.14598 0.07581 19 1PX 0.08500 -0.05355 -0.03167 0.11227 0.01405 20 1PY -0.04422 -0.21987 -0.14654 0.19466 0.10061 21 1PZ 0.12141 0.13889 0.20016 -0.12670 -0.03937 22 7 C 1S -0.26962 0.11253 -0.34001 -0.00441 -0.13820 23 1PX -0.26738 0.03132 0.05486 0.01729 0.01552 24 1PY -0.21696 0.05325 0.16870 0.05695 0.10516 25 1PZ 0.03800 0.07381 -0.21576 -0.00234 -0.12221 26 8 H 1S 0.03573 -0.03185 0.06916 -0.00673 0.15670 27 9 C 1S 0.11874 -0.40276 0.05565 -0.38217 -0.08693 28 1PX -0.02881 -0.13598 0.09290 0.02050 -0.05624 29 1PY -0.32848 -0.18471 -0.00207 -0.17290 -0.11220 30 1PZ 0.02973 0.23827 -0.22750 -0.17558 0.10043 31 10 C 1S -0.03779 0.31212 -0.24013 0.09565 0.03590 32 1PX -0.11051 -0.12802 0.01336 -0.10019 -0.06237 33 1PY -0.06597 -0.33130 0.02520 -0.15899 -0.16665 34 1PZ 0.18145 0.16316 -0.07590 0.17968 0.09551 35 11 H 1S -0.10503 0.09970 0.17506 0.45351 -0.02188 36 12 H 1S 0.10960 0.03680 0.18619 0.04814 0.11301 37 13 H 1S -0.12332 -0.03247 0.03654 0.07064 -0.00398 38 14 H 1S 0.09197 0.04461 0.00448 -0.02642 -0.02507 39 15 O 1S 0.00343 -0.00170 -0.00405 -0.00808 -0.00321 40 1PX -0.02293 -0.00613 -0.01984 0.07465 0.01930 41 1PY -0.00002 -0.01691 -0.00817 -0.00411 0.01408 42 1PZ 0.00027 0.02446 -0.00643 -0.04440 -0.04851 43 16 S 1S 0.00444 0.00449 0.00035 0.02000 0.00558 44 1PX 0.04130 0.00287 0.02211 -0.02458 0.00004 45 1PY 0.02753 0.00320 -0.01328 -0.00084 -0.00051 46 1PZ 0.00286 -0.02136 0.00917 -0.00368 0.00808 47 1D 0 0.02092 0.02866 -0.07600 -0.07255 -0.18694 48 1D+1 -0.02226 0.05825 -0.04445 0.08850 -0.06410 49 1D-1 -0.00408 0.07655 0.08178 -0.06978 -0.06676 50 1D+2 -0.03456 0.09217 0.09982 -0.19864 -0.10294 51 1D-2 -0.03793 -0.05909 -0.02265 0.31652 0.14803 52 17 O 1S 0.00357 0.00699 0.00643 0.00234 -0.00500 53 1PX 0.00460 0.03195 0.01072 0.03803 0.01869 54 1PY 0.02255 0.02335 0.02459 0.01920 0.01347 55 1PZ -0.02199 0.02156 -0.01695 -0.02816 -0.03606 56 18 H 1S -0.06116 -0.09974 0.52422 0.03448 0.22875 57 19 H 1S -0.08648 0.47504 0.29954 -0.31733 -0.13554 46 47 48 49 50 V V V V V Eigenvalues -- 0.20384 0.20428 0.20695 0.20981 0.21184 1 1 C 1S 0.11125 -0.03572 0.02661 -0.00202 0.00283 2 1PX -0.25753 0.14513 -0.04194 -0.04754 -0.07081 3 1PY -0.06219 -0.01503 -0.03445 -0.00079 0.30767 4 1PZ 0.20544 -0.08587 0.05182 0.03052 -0.13430 5 2 C 1S -0.22205 0.08435 -0.08096 -0.00169 -0.00157 6 1PX -0.19183 0.11681 -0.01583 -0.04556 -0.01029 7 1PY -0.02104 -0.01452 -0.00324 -0.00679 -0.06626 8 1PZ 0.15235 -0.07752 0.00262 0.04148 0.03291 9 3 C 1S -0.25974 -0.04883 -0.21367 -0.07020 -0.01199 10 1PX -0.06791 -0.05806 -0.09541 -0.01793 0.05495 11 1PY 0.24272 0.10009 0.26631 0.01616 -0.05938 12 1PZ -0.07666 -0.02575 -0.10747 -0.01991 -0.00243 13 4 C 1S 0.15232 0.05694 0.13127 0.02435 -0.01099 14 1PX -0.10284 -0.05488 -0.08897 -0.03051 -0.04921 15 1PY 0.31192 0.09268 0.32544 0.05578 -0.06154 16 1PZ -0.12402 -0.01574 -0.12504 -0.00418 0.06870 17 5 H 1S -0.00639 -0.06433 -0.03120 0.02331 0.28178 18 6 C 1S 0.05862 0.06456 -0.06144 0.08656 -0.01789 19 1PX 0.09660 -0.04546 0.00209 0.02172 0.03630 20 1PY 0.02946 0.02235 -0.08459 0.13128 0.01176 21 1PZ -0.14992 0.06663 0.12142 -0.15952 0.04080 22 7 C 1S 0.08589 0.10660 0.10760 -0.02288 0.17104 23 1PX 0.00494 -0.08747 -0.00310 0.09772 -0.03726 24 1PY -0.04775 -0.09804 -0.20455 0.03576 0.01182 25 1PZ -0.01956 0.15760 0.16238 0.02006 0.05441 26 8 H 1S -0.00658 0.02708 0.00484 0.01780 0.04864 27 9 C 1S 0.02903 -0.16856 0.12184 -0.01300 0.01036 28 1PX -0.06951 0.13866 0.05862 -0.05209 0.01876 29 1PY -0.02158 0.03202 0.10537 0.03715 0.17072 30 1PZ 0.16787 -0.40650 -0.13372 0.12578 0.05895 31 10 C 1S 0.12965 -0.16081 -0.17499 -0.13651 -0.27343 32 1PX -0.01086 0.01447 0.04270 -0.04203 -0.02964 33 1PY -0.02662 0.07029 0.07210 -0.33397 -0.29014 34 1PZ -0.00428 0.03098 -0.10048 -0.05580 -0.11713 35 11 H 1S -0.16906 0.48509 0.02389 -0.11164 -0.07237 36 12 H 1S -0.06920 0.04959 0.07997 0.40541 0.46880 37 13 H 1S 0.16591 -0.05469 0.04360 0.04015 -0.27068 38 14 H 1S 0.13056 0.01217 0.16470 0.00482 -0.08713 39 15 O 1S 0.00698 0.00728 -0.00750 0.00936 -0.00355 40 1PX -0.09499 -0.10763 0.11296 0.00281 -0.01440 41 1PY 0.03877 0.00563 -0.02762 -0.03409 0.02736 42 1PZ -0.02464 0.04452 -0.01322 0.12923 -0.07129 43 16 S 1S -0.02119 -0.02361 0.03664 -0.02046 0.00606 44 1PX 0.03077 0.04211 -0.03923 -0.01590 0.00463 45 1PY -0.00332 -0.01144 0.02190 -0.01501 0.00549 46 1PZ 0.00763 -0.00079 -0.00607 0.02292 -0.01901 47 1D 0 -0.25710 0.09165 0.13744 0.58123 -0.38265 48 1D+1 -0.28750 -0.26265 0.37266 0.13291 -0.11086 49 1D-1 -0.07756 0.03771 -0.01996 0.23708 -0.14492 50 1D+2 0.09294 0.20574 -0.24831 0.28792 -0.12224 51 1D-2 -0.30974 -0.38864 0.35111 -0.06926 -0.02367 52 17 O 1S 0.00325 0.00304 0.00024 0.01261 -0.00109 53 1PX -0.02194 -0.04367 0.05762 -0.08082 0.05079 54 1PY 0.00793 -0.02830 0.02249 -0.07305 0.03198 55 1PZ 0.02468 0.02775 -0.02984 0.07227 -0.03308 56 18 H 1S -0.07753 -0.25194 -0.28161 0.05450 -0.14488 57 19 H 1S -0.16370 -0.00428 0.14553 -0.21577 0.01019 51 52 53 54 55 V V V V V Eigenvalues -- 0.21349 0.22116 0.22384 0.22818 0.23225 1 1 C 1S -0.03010 -0.42380 -0.33699 -0.01480 0.03884 2 1PX -0.11672 -0.12961 -0.07396 -0.00919 0.03590 3 1PY 0.39888 -0.16201 0.16437 -0.00629 -0.01533 4 1PZ -0.16648 0.19317 -0.04317 0.00902 -0.02041 5 2 C 1S -0.04337 -0.01990 0.13368 -0.01705 0.03108 6 1PX 0.04493 0.10838 0.11166 0.01263 -0.00394 7 1PY -0.15133 0.09994 -0.11247 0.00821 0.00748 8 1PZ 0.07277 -0.13673 -0.01151 -0.00848 0.01481 9 3 C 1S -0.15730 0.09451 0.00550 0.00625 0.03272 10 1PX -0.00830 0.13277 -0.11153 0.02726 -0.01524 11 1PY 0.08055 0.00209 -0.10545 0.01678 -0.04674 12 1PZ -0.04375 -0.09564 0.13941 -0.01279 0.03189 13 4 C 1S -0.00104 -0.18435 -0.23603 -0.00232 -0.13976 14 1PX -0.29492 -0.25607 0.27312 -0.02583 0.00874 15 1PY 0.11060 -0.05023 0.18894 -0.00789 0.04841 16 1PZ 0.13705 0.20844 -0.29204 0.01752 -0.03135 17 5 H 1S 0.38093 0.20918 0.38801 0.00819 -0.05946 18 6 C 1S 0.09311 -0.01584 0.03790 0.01963 0.07522 19 1PX 0.04083 -0.03144 0.00595 -0.02054 -0.07350 20 1PY -0.07074 -0.01595 0.00037 -0.02658 0.03619 21 1PZ -0.03656 0.04195 0.00763 -0.00622 -0.07697 22 7 C 1S -0.03987 0.07004 -0.06563 0.07634 -0.05986 23 1PX 0.08186 0.01263 -0.04284 -0.06457 0.00947 24 1PY -0.03777 -0.01439 0.04774 -0.09736 -0.00103 25 1PZ -0.04238 0.02432 -0.02545 0.01946 0.09696 26 8 H 1S 0.31387 0.38550 -0.14424 0.02464 0.09188 27 9 C 1S 0.00260 0.00077 -0.01589 0.03749 -0.01603 28 1PX -0.02299 0.00772 0.00855 0.01428 -0.00062 29 1PY -0.09039 0.04282 -0.02638 0.00621 -0.00864 30 1PZ -0.01506 -0.00795 -0.01488 -0.00689 -0.03254 31 10 C 1S 0.17276 -0.04801 0.00819 -0.00703 0.00075 32 1PX 0.01306 0.00481 -0.00796 0.01028 0.00965 33 1PY 0.19204 -0.01842 0.01201 0.03182 -0.00166 34 1PZ 0.07602 -0.01258 0.02715 -0.01218 0.01429 35 11 H 1S 0.01815 0.00237 0.02537 -0.01517 0.03245 36 12 H 1S -0.29844 0.04912 -0.01798 -0.01872 -0.00093 37 13 H 1S -0.30839 0.53189 0.12063 0.02071 -0.03263 38 14 H 1S -0.13578 -0.11553 0.54727 -0.01855 0.14061 39 15 O 1S 0.00298 0.00005 -0.00126 0.00511 0.00483 40 1PX 0.00824 -0.00497 -0.00568 0.05633 0.01965 41 1PY -0.00912 0.00576 -0.00476 -0.01624 0.03804 42 1PZ 0.03426 -0.01031 0.00341 0.05710 -0.03456 43 16 S 1S -0.00436 0.00028 -0.00023 -0.00520 -0.01852 44 1PX -0.00693 -0.00198 0.00719 0.00419 -0.00567 45 1PY -0.00488 -0.00054 0.00229 0.03606 -0.06208 46 1PZ 0.01786 -0.00047 -0.00940 -0.03308 0.10411 47 1D 0 0.18384 -0.03956 0.03561 -0.24145 -0.47448 48 1D+1 0.09427 0.02493 -0.09591 -0.30089 0.66804 49 1D-1 0.06518 -0.04294 0.00242 0.42814 0.16368 50 1D+2 0.06201 -0.03932 -0.00562 0.52126 0.30892 51 1D-2 -0.00723 -0.05242 0.03294 0.57919 -0.22655 52 17 O 1S 0.00288 -0.00184 -0.00283 -0.01497 0.01351 53 1PX -0.04295 0.00415 0.00091 -0.05272 -0.11994 54 1PY -0.01530 -0.00492 0.01147 0.04933 -0.13491 55 1PZ 0.01758 -0.00513 -0.00629 -0.05032 0.00893 56 18 H 1S 0.04974 -0.06091 0.05156 -0.11758 -0.01429 57 19 H 1S -0.03935 0.02750 -0.02795 -0.00070 -0.06934 56 57 V V Eigenvalues -- 0.23516 0.26766 1 1 C 1S -0.27151 0.00066 2 1PX -0.08484 -0.00028 3 1PY 0.06364 0.00002 4 1PZ 0.02235 -0.00079 5 2 C 1S 0.01060 0.00210 6 1PX 0.12361 -0.00008 7 1PY -0.03502 0.00225 8 1PZ -0.06161 0.00324 9 3 C 1S -0.02697 -0.00654 10 1PX -0.12087 0.00980 11 1PY 0.17704 0.00119 12 1PZ -0.01596 -0.00063 13 4 C 1S 0.50626 0.00073 14 1PX 0.12839 -0.00314 15 1PY -0.15205 0.00044 16 1PZ -0.01058 0.00126 17 5 H 1S 0.29064 -0.00037 18 6 C 1S 0.05206 0.02746 19 1PX -0.00775 -0.03133 20 1PY -0.02088 0.00338 21 1PZ -0.00418 -0.02845 22 7 C 1S -0.07368 0.03947 23 1PX -0.02607 -0.02422 24 1PY -0.01270 -0.00178 25 1PZ 0.03220 -0.04143 26 8 H 1S -0.48819 0.00164 27 9 C 1S 0.00937 0.00224 28 1PX 0.00270 0.00189 29 1PY -0.02586 0.00382 30 1PZ -0.02667 0.01066 31 10 C 1S 0.00182 0.00401 32 1PX 0.00244 0.00171 33 1PY 0.02701 -0.00297 34 1PZ 0.01704 -0.00071 35 11 H 1S 0.01487 -0.00617 36 12 H 1S -0.02271 -0.00010 37 13 H 1S 0.16708 -0.00017 38 14 H 1S -0.36983 -0.00160 39 15 O 1S 0.00077 -0.13329 40 1PX 0.00633 0.00725 41 1PY 0.00607 -0.30370 42 1PZ -0.00687 -0.16194 43 16 S 1S -0.00298 0.06902 44 1PX 0.00294 -0.04001 45 1PY -0.01646 -0.22339 46 1PZ 0.02915 -0.10475 47 1D 0 -0.08881 -0.07342 48 1D+1 0.16737 -0.08603 49 1D-1 0.04620 0.71637 50 1D+2 0.06923 -0.47379 51 1D-2 -0.04501 -0.16835 52 17 O 1S 0.00293 0.01707 53 1PX -0.03528 -0.05638 54 1PY -0.03008 -0.08053 55 1PZ -0.00100 0.02616 56 18 H 1S 0.03154 -0.00675 57 19 H 1S -0.02540 -0.01385 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12114 2 1PX 0.05938 1.03337 3 1PY -0.00400 -0.02622 1.12298 4 1PZ -0.03474 0.00162 -0.05310 1.03419 5 2 C 1S 0.33601 -0.44938 0.03979 0.27509 1.10901 6 1PX 0.42312 -0.18717 0.22884 0.62857 -0.02338 7 1PY -0.04152 0.23186 0.29796 0.23898 0.01159 8 1PZ -0.25499 0.62799 0.24503 0.39213 0.00965 9 3 C 1S -0.01074 0.01530 0.02092 -0.01401 0.27933 10 1PX -0.00626 0.00000 -0.00118 -0.00429 0.17022 11 1PY -0.00718 0.01898 0.01631 -0.01532 0.31968 12 1PZ 0.00751 -0.00840 -0.00704 0.01443 -0.30162 13 4 C 1S -0.01604 -0.00651 0.01291 -0.00588 -0.01144 14 1PX -0.01395 -0.06996 -0.04117 -0.09128 -0.00694 15 1PY -0.00116 -0.04871 -0.05229 -0.07957 -0.02213 16 1PZ 0.00801 -0.08429 -0.08744 -0.13276 0.01899 17 5 H 1S 0.55401 0.47842 -0.64856 0.06801 -0.00581 18 6 C 1S -0.01916 0.01496 -0.03500 -0.00848 0.24066 19 1PX -0.00937 0.02502 0.00465 0.02003 0.27002 20 1PY 0.00343 -0.02290 0.02055 0.01747 -0.38200 21 1PZ 0.00856 0.00648 0.00011 0.00056 0.03250 22 7 C 1S 0.01759 -0.02142 -0.00257 0.01316 -0.01490 23 1PX 0.03194 -0.03645 0.00178 0.02574 -0.02662 24 1PY -0.00847 0.01067 -0.00050 -0.00941 0.00125 25 1PZ -0.01429 0.01360 -0.00001 -0.01163 0.01867 26 8 H 1S 0.00023 -0.00080 -0.00706 0.00786 -0.01609 27 9 C 1S 0.00347 -0.00720 -0.00150 0.00118 -0.01523 28 1PX 0.00581 -0.03095 -0.01320 -0.02446 -0.04213 29 1PY -0.00356 0.01016 0.00389 0.00615 0.01457 30 1PZ 0.00017 -0.00691 -0.00420 -0.01009 -0.00537 31 10 C 1S 0.01545 -0.03700 -0.01325 -0.02201 -0.01073 32 1PX -0.00212 -0.01094 -0.01942 -0.02773 0.00014 33 1PY -0.00804 0.01940 0.01074 0.01531 0.00929 34 1PZ -0.02546 0.05633 0.01611 0.02680 0.02199 35 11 H 1S 0.00388 -0.00720 -0.00210 -0.00276 0.00302 36 12 H 1S -0.00295 0.00905 0.00203 0.00507 0.02751 37 13 H 1S 0.55702 0.23298 0.58181 -0.51045 -0.00921 38 14 H 1S 0.00639 0.00329 -0.00365 0.00133 0.05397 39 15 O 1S -0.00077 0.00083 -0.00099 -0.00123 0.00330 40 1PX -0.00032 0.00935 0.00660 0.00975 0.01189 41 1PY -0.00111 0.00695 0.00300 0.00416 0.01181 42 1PZ -0.00376 -0.00184 -0.00774 -0.01155 0.00688 43 16 S 1S 0.00482 -0.00160 0.00585 0.01132 -0.00841 44 1PX 0.00287 -0.01166 -0.00285 -0.00202 -0.02590 45 1PY -0.00214 0.00031 -0.00510 -0.00408 0.00673 46 1PZ 0.00189 0.00287 0.00494 0.00549 0.00261 47 1D 0 -0.00069 0.00075 0.00016 -0.00062 -0.00215 48 1D+1 0.00044 -0.00253 -0.00232 -0.00224 -0.00089 49 1D-1 0.00013 0.00361 0.00230 0.00349 0.00549 50 1D+2 0.00327 0.00032 0.00517 0.00787 -0.00865 51 1D-2 -0.00003 -0.00094 0.00022 0.00023 -0.00892 52 17 O 1S 0.00488 0.00638 0.01181 0.01921 0.01043 53 1PX 0.01920 0.02870 0.04972 0.08580 -0.04712 54 1PY -0.00079 -0.01006 -0.00994 -0.01815 0.05060 55 1PZ 0.01147 0.01104 0.02398 0.03862 0.00138 56 18 H 1S -0.00522 0.00486 0.00043 -0.00582 0.03865 57 19 H 1S -0.00866 0.00726 0.00645 -0.00347 -0.01624 6 7 8 9 10 6 1PX 0.97876 7 1PY 0.00461 0.97781 8 1PZ 0.00791 0.00836 0.98164 9 3 C 1S -0.15957 -0.32455 0.30278 1.08586 10 1PX 0.04166 -0.17026 0.23270 0.00736 0.92587 11 1PY -0.13387 -0.22678 0.36678 0.00487 0.00829 12 1PZ 0.20931 0.38935 -0.13472 -0.00913 0.02572 13 4 C 1S 0.00224 0.01331 -0.00977 0.33658 0.22253 14 1PX 0.00410 0.00151 0.00149 -0.23751 0.20604 15 1PY 0.01787 0.02121 -0.02088 0.46157 0.46042 16 1PZ -0.00989 -0.00637 0.01790 -0.11412 0.23523 17 5 H 1S -0.00643 -0.01559 0.01043 -0.01685 -0.01093 18 6 C 1S -0.26286 0.34722 -0.04080 -0.00991 -0.01028 19 1PX -0.16390 0.38388 -0.01513 -0.02219 0.00596 20 1PY 0.37880 -0.40423 0.07556 0.01770 0.02705 21 1PZ -0.00482 0.05960 0.10858 -0.01003 -0.00619 22 7 C 1S 0.00565 0.01755 -0.01282 0.23761 -0.37899 23 1PX 0.01123 0.02783 -0.02919 0.41795 -0.47932 24 1PY -0.01110 0.00241 0.00613 -0.12939 0.20417 25 1PZ -0.00265 -0.03106 0.01407 -0.18724 0.29989 26 8 H 1S 0.00648 0.01908 -0.01537 -0.01016 0.01442 27 9 C 1S 0.00747 -0.00455 -0.00964 -0.00144 0.00040 28 1PX 0.04172 -0.05756 0.00610 0.00857 -0.00690 29 1PY -0.00602 0.01061 0.01346 -0.00096 -0.00743 30 1PZ 0.00966 -0.01543 0.00513 0.00770 -0.01643 31 10 C 1S 0.00986 -0.01214 0.00421 -0.01417 0.00389 32 1PX 0.00580 0.01784 0.02747 -0.04763 0.06443 33 1PY -0.01215 0.00638 -0.02310 0.02033 -0.02075 34 1PZ -0.02619 0.03259 -0.00107 -0.01162 0.03134 35 11 H 1S -0.00070 0.00183 0.00429 0.02521 -0.03737 36 12 H 1S -0.02898 0.03023 -0.00815 0.00664 -0.00372 37 13 H 1S -0.01598 0.01455 -0.00287 0.05440 0.03084 38 14 H 1S -0.02321 -0.05606 0.04920 -0.00770 -0.02321 39 15 O 1S -0.00319 0.00617 0.00054 -0.00443 0.00525 40 1PX -0.01241 0.01336 -0.00009 -0.01638 0.01439 41 1PY -0.00790 0.02312 0.00371 -0.01953 0.01815 42 1PZ -0.01015 0.00447 -0.00262 -0.00208 0.00339 43 16 S 1S 0.00362 -0.01234 -0.00263 0.01137 -0.00784 44 1PX 0.01866 -0.03117 -0.00372 0.01272 -0.02768 45 1PY -0.01818 0.00487 -0.01076 0.00020 0.00945 46 1PZ 0.01351 0.02419 0.01646 -0.01769 0.02783 47 1D 0 0.00504 0.00018 0.00386 -0.01342 0.01969 48 1D+1 0.00211 0.00821 -0.00120 0.00296 -0.01516 49 1D-1 -0.00303 0.01189 0.00185 -0.00761 0.01189 50 1D+2 0.00711 -0.01162 0.00074 0.01244 -0.02202 51 1D-2 0.00828 -0.00895 0.00070 -0.00565 0.01193 52 17 O 1S 0.00282 0.02816 0.01216 -0.00982 0.00930 53 1PX 0.02911 -0.05655 -0.00402 -0.01247 0.02205 54 1PY -0.02409 0.06301 0.00669 0.01484 -0.01880 55 1PZ 0.00466 0.00999 0.00420 -0.02377 0.01964 56 18 H 1S -0.01961 -0.03720 0.03233 0.00205 -0.00206 57 19 H 1S 0.02107 -0.02162 -0.00322 0.03596 0.02144 11 12 13 14 15 11 1PY 0.95255 12 1PZ 0.00381 0.94792 13 4 C 1S -0.42913 0.10632 1.12038 14 1PX 0.46210 0.23638 0.03177 1.10696 15 1PY -0.25960 0.39960 -0.05598 0.02081 1.04199 16 1PZ 0.40195 0.55720 0.01809 -0.05277 -0.01406 17 5 H 1S -0.01565 0.01684 0.00114 0.00579 0.00733 18 6 C 1S -0.01059 0.00854 0.01742 -0.01007 0.02090 19 1PX -0.02640 0.01753 0.02268 -0.00813 0.03494 20 1PY 0.01545 -0.02446 -0.02749 0.01522 -0.03103 21 1PZ -0.00188 0.00673 0.00432 -0.00114 0.00515 22 7 C 1S 0.11083 0.17440 -0.01576 0.03413 -0.00242 23 1PX 0.19902 0.32751 -0.01248 0.01575 -0.03719 24 1PY 0.03386 -0.07759 0.01699 -0.01376 0.00160 25 1PZ -0.05149 0.00439 -0.00674 -0.03370 -0.00754 26 8 H 1S 0.00903 -0.01956 0.55475 0.69514 -0.21381 27 9 C 1S 0.00249 0.00413 0.01427 -0.03192 -0.00492 28 1PX 0.03098 0.02136 -0.01022 0.00332 -0.02289 29 1PY -0.01129 -0.01337 -0.01855 0.04798 0.01442 30 1PZ -0.00241 -0.00036 -0.01299 0.01936 -0.00519 31 10 C 1S -0.01032 -0.00227 0.00208 -0.00439 0.00188 32 1PX -0.02663 -0.03699 0.01002 -0.02216 0.00486 33 1PY 0.01052 0.01100 -0.00279 0.00620 -0.00268 34 1PZ 0.00064 -0.00977 0.00242 -0.00692 0.00183 35 11 H 1S 0.00734 0.00778 -0.00294 0.01198 0.00280 36 12 H 1S 0.00630 0.00346 0.00372 -0.00584 0.00040 37 13 H 1S 0.05056 -0.05006 0.00571 0.00526 -0.00201 38 14 H 1S 0.00225 0.00922 0.55683 -0.32675 -0.52095 39 15 O 1S -0.00119 -0.00050 0.00124 0.00098 0.00423 40 1PX -0.00980 0.00006 -0.00322 -0.01031 -0.00863 41 1PY -0.01207 -0.01157 0.00503 0.00777 0.01782 42 1PZ 0.00133 -0.00083 -0.00521 -0.00970 -0.01580 43 16 S 1S 0.01250 0.01802 0.00323 0.00048 0.00476 44 1PX 0.00014 -0.03987 0.01260 0.04413 0.05188 45 1PY 0.01004 0.01234 -0.00123 -0.01267 -0.01333 46 1PZ -0.01023 0.00119 0.01595 0.02499 0.05229 47 1D 0 -0.00771 -0.00844 0.00480 0.00724 0.01571 48 1D+1 -0.00136 -0.00566 0.00365 0.00890 0.00991 49 1D-1 -0.00388 -0.00227 0.00457 -0.00024 0.00789 50 1D+2 0.00662 0.00181 -0.00182 0.00058 -0.00592 51 1D-2 -0.00142 -0.00455 0.00260 0.00438 0.00786 52 17 O 1S -0.00636 0.00234 0.00336 0.00053 0.00820 53 1PX 0.00068 0.01096 -0.00010 -0.00061 0.00092 54 1PY 0.00701 0.00999 0.00294 -0.00369 -0.00164 55 1PZ -0.01380 0.00197 0.00330 -0.00555 0.00473 56 18 H 1S -0.00591 0.01062 -0.01016 -0.00127 -0.01409 57 19 H 1S 0.03492 -0.03593 -0.00670 0.00296 -0.00810 16 17 18 19 20 16 1PZ 1.09084 17 5 H 1S -0.00626 0.83930 18 6 C 1S -0.01041 0.05585 1.10020 19 1PX -0.00094 0.04941 0.09153 0.81677 20 1PY 0.01203 -0.06352 0.06481 -0.02182 0.97644 21 1PZ 0.00103 0.00034 -0.01399 -0.08195 -0.07718 22 7 C 1S -0.00601 0.00498 -0.03820 0.02457 0.01276 23 1PX -0.02163 0.00505 0.01041 -0.07108 -0.00578 24 1PY -0.00455 -0.00048 -0.01904 0.01122 -0.02388 25 1PZ -0.02939 -0.00485 0.02172 -0.03965 -0.02516 26 8 H 1S -0.35134 0.03325 0.00485 0.00095 -0.00723 27 9 C 1S -0.03549 -0.00121 0.00155 -0.00326 0.00269 28 1PX -0.01524 -0.01192 -0.01792 0.01595 0.01593 29 1PY 0.05989 0.00267 0.00451 0.00124 -0.00099 30 1PZ 0.01628 -0.00299 0.00184 0.01247 0.02565 31 10 C 1S -0.00534 -0.00674 0.23391 -0.10704 0.15108 32 1PX -0.01387 0.00128 0.08749 0.12905 0.05670 33 1PY 0.00473 0.00455 -0.15139 0.03965 0.00010 34 1PZ -0.00459 0.01276 -0.41276 0.18860 -0.24436 35 11 H 1S 0.01221 -0.00037 0.04393 -0.01327 0.02702 36 12 H 1S -0.00641 0.00679 -0.02252 0.01323 -0.00184 37 13 H 1S -0.00141 0.00361 -0.02087 -0.01545 0.02244 38 14 H 1S 0.52359 -0.00226 -0.00750 -0.00851 0.01231 39 15 O 1S 0.00335 0.00117 0.00094 0.00194 -0.00103 40 1PX -0.01503 0.00252 0.00189 -0.03649 -0.01848 41 1PY 0.01720 0.00302 -0.00002 -0.02366 -0.01248 42 1PZ -0.01746 0.00288 -0.01170 0.05183 0.02180 43 16 S 1S 0.00272 -0.00252 0.04105 -0.07615 -0.02246 44 1PX 0.07100 -0.00535 0.00557 0.05049 0.03883 45 1PY -0.01779 0.00362 0.03731 -0.00761 0.00374 46 1PZ 0.05334 -0.00036 -0.01320 -0.04216 -0.03481 47 1D 0 0.01664 -0.00066 -0.01048 0.01556 0.00463 48 1D+1 0.01256 0.00097 -0.00699 0.01102 0.00875 49 1D-1 0.00599 0.00128 0.00613 -0.03278 -0.01842 50 1D+2 -0.00355 -0.00265 0.00749 -0.03391 -0.01892 51 1D-2 0.00992 -0.00186 0.00236 0.01102 0.00570 52 17 O 1S 0.00391 0.00081 0.07378 -0.24936 -0.09543 53 1PX 0.00101 -0.01421 0.32771 -0.54995 -0.28048 54 1PY -0.00552 0.00891 0.08642 -0.19624 0.07681 55 1PZ -0.00484 -0.00330 0.17575 -0.36422 -0.12164 56 18 H 1S 0.00087 -0.00231 0.01372 -0.00247 -0.00161 57 19 H 1S 0.00496 0.00194 0.55243 0.26384 0.56390 21 22 23 24 25 21 1PZ 0.95004 22 7 C 1S -0.00722 1.13437 23 1PX -0.02722 -0.06420 1.08968 24 1PY -0.02839 -0.03833 0.01682 1.06054 25 1PZ -0.04283 -0.01729 0.02613 -0.05199 1.13006 26 8 H 1S 0.00048 0.05277 0.07242 -0.02991 -0.02768 27 9 C 1S -0.00649 0.23651 0.03779 0.43481 0.17218 28 1PX -0.00474 -0.04816 0.18124 -0.07780 0.03911 29 1PY -0.02134 -0.41055 -0.07635 -0.59013 -0.29138 30 1PZ 0.02002 -0.17202 0.02277 -0.25343 0.00304 31 10 C 1S 0.42370 -0.00257 -0.00259 -0.01091 0.00670 32 1PX 0.19622 0.01457 -0.04846 0.03250 -0.02853 33 1PY -0.22199 0.00966 0.01031 0.02192 0.02242 34 1PZ -0.56585 0.00293 -0.02162 -0.01311 0.00016 35 11 H 1S 0.07543 -0.01810 -0.00108 -0.02729 -0.01695 36 12 H 1S -0.01859 0.04376 0.00872 0.07460 0.02999 37 13 H 1S -0.00192 -0.00842 -0.01351 0.00257 0.00874 38 14 H 1S -0.00228 -0.01969 -0.02395 0.00881 0.01033 39 15 O 1S 0.00244 0.00808 -0.01210 0.01691 -0.00246 40 1PX -0.01055 -0.09588 0.10911 -0.01775 0.15973 41 1PY 0.00434 0.02850 -0.03964 0.01684 -0.00677 42 1PZ 0.01644 -0.09201 0.12044 0.00550 0.12918 43 16 S 1S -0.04562 0.06621 -0.10733 0.01140 -0.14578 44 1PX 0.01303 0.26116 -0.28322 0.03794 -0.44873 45 1PY -0.01966 -0.05905 0.09042 0.07789 0.10555 46 1PZ 0.00332 0.26285 -0.36915 0.03971 -0.35064 47 1D 0 0.00609 0.06095 -0.10870 0.00652 -0.07621 48 1D+1 0.00549 0.08323 -0.09431 0.01849 -0.13974 49 1D-1 -0.01012 0.01317 -0.01946 0.04939 -0.02013 50 1D+2 -0.01120 0.02200 -0.01033 -0.00503 -0.05657 51 1D-2 0.00336 0.02223 -0.03618 0.02202 -0.03620 52 17 O 1S -0.10656 0.01394 -0.03406 -0.00739 -0.01845 53 1PX -0.30240 -0.01370 0.01271 0.01008 0.00834 54 1PY -0.06392 0.02380 -0.02823 0.01493 -0.06253 55 1PZ -0.01425 -0.02151 0.02009 -0.00527 0.04562 56 18 H 1S 0.00418 0.53717 -0.28794 -0.54118 0.53654 57 19 H 1S -0.50941 0.01299 -0.00003 0.00511 0.00084 26 27 28 29 30 26 8 H 1S 0.83723 27 9 C 1S -0.00349 1.10955 28 1PX 0.00616 -0.02598 0.99175 29 1PY 0.00401 0.01525 -0.00318 0.94888 30 1PZ 0.00533 0.07203 -0.02383 0.00445 1.04550 31 10 C 1S -0.00112 0.31989 0.18810 0.34988 -0.31510 32 1PX -0.01528 -0.18693 0.74476 -0.34196 0.40960 33 1PY 0.00459 -0.34640 -0.33921 -0.18564 0.24515 34 1PZ -0.00463 0.32013 0.41140 0.29144 -0.08273 35 11 H 1S 0.00587 0.58185 -0.22767 0.13322 0.74385 36 12 H 1S 0.00061 -0.01641 -0.00952 -0.00247 0.01246 37 13 H 1S -0.00187 -0.00126 0.00433 0.00060 0.00193 38 14 H 1S 0.00719 0.00224 0.00004 -0.00302 -0.00237 39 15 O 1S -0.00096 0.00987 -0.01046 -0.01018 -0.01196 40 1PX 0.00017 0.00090 0.02430 -0.01648 0.00773 41 1PY -0.00483 0.01763 -0.01569 -0.02162 -0.01707 42 1PZ 0.00146 0.02406 -0.01198 -0.02944 -0.02281 43 16 S 1S 0.00182 -0.00781 0.03394 0.00068 0.01809 44 1PX -0.00350 0.00677 -0.02673 0.01770 -0.00819 45 1PY 0.00024 0.02455 -0.02321 -0.02535 -0.03910 46 1PZ -0.00854 0.00844 -0.01308 -0.00582 -0.00472 47 1D 0 -0.00427 -0.00104 -0.01367 0.00182 -0.00258 48 1D+1 0.00067 -0.00004 -0.01452 0.00365 -0.00833 49 1D-1 -0.00320 0.01750 -0.01074 -0.02716 -0.01853 50 1D+2 0.00314 -0.00967 0.01267 0.00736 0.01354 51 1D-2 -0.00281 0.00532 -0.00568 -0.00621 -0.00685 52 17 O 1S -0.00167 -0.00547 0.01824 -0.00302 0.01284 53 1PX -0.00322 -0.00498 0.07082 -0.02514 0.03170 54 1PY 0.00366 -0.00099 0.03242 0.00207 0.01097 55 1PZ -0.00332 -0.02476 0.07902 -0.00350 0.04030 56 18 H 1S 0.00721 -0.00379 0.00383 -0.00282 0.00489 57 19 H 1S -0.00337 0.03602 0.02280 0.02905 -0.02834 31 32 33 34 35 31 10 C 1S 1.12911 32 1PX 0.01868 1.03393 33 1PY 0.06716 0.00357 1.07395 34 1PZ -0.01081 0.01145 0.01820 1.01315 35 11 H 1S -0.01598 0.01191 0.01501 -0.01281 0.85033 36 12 H 1S 0.58245 0.10945 0.76103 0.16553 -0.00795 37 13 H 1S 0.00380 0.00149 -0.00344 -0.00533 0.00020 38 14 H 1S -0.00086 0.00532 -0.00097 0.00250 -0.00204 39 15 O 1S -0.00217 -0.00834 0.00248 0.00432 -0.00314 40 1PX 0.00442 -0.04122 0.00755 -0.01506 -0.01207 41 1PY -0.00398 -0.00542 0.00440 0.01426 -0.00575 42 1PZ 0.00007 -0.05612 0.00954 -0.01321 -0.01722 43 16 S 1S 0.00045 0.01198 -0.00370 -0.00239 0.01434 44 1PX -0.01454 0.08352 -0.01256 0.03380 0.02805 45 1PY -0.00786 -0.07299 0.01261 -0.00027 -0.01575 46 1PZ -0.00568 0.08166 -0.00875 0.03644 0.02216 47 1D 0 0.00566 0.02722 -0.00655 -0.00349 0.00560 48 1D+1 -0.00533 0.02234 -0.00239 0.01021 0.00498 49 1D-1 -0.00424 -0.00526 0.00621 0.00715 -0.00601 50 1D+2 0.00889 0.02243 -0.00642 -0.01297 0.00854 51 1D-2 -0.00643 0.01053 0.00080 0.01041 0.00007 52 17 O 1S 0.00866 0.03898 -0.00576 -0.00549 0.00620 53 1PX 0.01607 0.00710 0.00592 -0.01478 0.00415 54 1PY -0.03117 -0.01100 0.00899 0.03917 -0.00087 55 1PZ -0.06326 -0.03382 0.03048 0.07993 -0.00244 56 18 H 1S 0.03753 -0.02534 -0.03151 0.02643 -0.01278 57 19 H 1S -0.01965 -0.00912 0.01160 0.02688 -0.01429 36 37 38 39 40 36 12 H 1S 0.83581 37 13 H 1S -0.00255 0.84308 38 14 H 1S -0.00004 0.00691 0.83919 39 15 O 1S 0.00255 -0.00037 0.00036 1.88301 40 1PX 0.00212 -0.00022 -0.00053 0.00486 1.73953 41 1PY 0.00601 -0.00095 -0.00005 -0.23639 -0.06440 42 1PZ 0.00030 -0.00065 0.00052 -0.13569 0.00843 43 16 S 1S 0.00474 0.00049 0.00012 0.07824 0.09547 44 1PX -0.00021 0.00065 0.00469 0.02302 0.42942 45 1PY 0.00771 -0.00135 -0.00009 -0.30728 0.09563 46 1PZ 0.01006 -0.00033 0.00162 -0.18190 -0.00553 47 1D 0 -0.00153 0.00037 0.00128 -0.01114 -0.01745 48 1D+1 0.00022 -0.00141 -0.00020 0.00048 -0.18205 49 1D-1 0.00731 -0.00056 0.00097 0.05279 -0.02078 50 1D+2 -0.00140 0.00088 -0.00053 -0.05340 0.05958 51 1D-2 0.00183 0.00068 0.00135 0.00340 -0.32976 52 17 O 1S 0.01037 -0.00015 -0.00077 0.01447 -0.06464 53 1PX 0.02732 0.00598 0.00086 -0.03210 -0.00113 54 1PY 0.00598 -0.00452 -0.00156 0.02758 0.16007 55 1PZ 0.03003 0.00146 -0.00118 0.05292 -0.12487 56 18 H 1S -0.00973 0.00852 0.01718 -0.00026 0.01668 57 19 H 1S -0.00729 0.01900 0.00924 0.00210 -0.02888 41 42 43 44 45 41 1PY 1.41154 42 1PZ -0.15232 1.61866 43 16 S 1S 0.20406 0.10863 1.85370 44 1PX 0.20925 0.05101 -0.28179 1.03404 45 1PY -0.43289 -0.55687 0.14098 -0.12050 0.76780 46 1PZ -0.58287 0.17658 0.10230 0.00624 -0.00760 47 1D 0 0.09366 -0.25916 0.00510 0.02895 0.01663 48 1D+1 0.05478 -0.06753 -0.04019 0.03670 -0.04931 49 1D-1 0.26126 -0.06769 -0.02974 0.01904 -0.12657 50 1D+2 -0.09382 -0.25054 0.07225 -0.06021 0.10658 51 1D-2 -0.00629 0.04596 -0.07038 0.04423 0.01142 52 17 O 1S -0.03691 0.08435 0.00609 0.13862 0.15357 53 1PX -0.01480 -0.07182 -0.06734 -0.02281 -0.27312 54 1PY 0.18963 -0.06952 -0.15454 -0.40265 -0.18301 55 1PZ 0.00909 0.10325 0.03070 0.31174 0.32239 56 18 H 1S 0.01325 -0.01416 -0.00069 -0.03151 -0.02449 57 19 H 1S -0.02288 0.02358 0.01532 0.07021 0.05177 46 47 48 49 50 46 1PZ 0.80303 47 1D 0 0.01682 0.06492 48 1D+1 0.07989 0.02996 0.05168 49 1D-1 -0.07380 0.02663 0.02398 0.06998 50 1D+2 0.07600 0.04732 0.00164 -0.01428 0.08323 51 1D-2 -0.03283 -0.01330 0.02970 -0.00945 -0.03487 52 17 O 1S -0.13758 -0.00792 -0.00174 -0.03887 -0.04093 53 1PX 0.14138 0.03645 -0.01002 0.04690 0.13552 54 1PY 0.36193 0.02597 0.08874 0.15138 -0.02777 55 1PZ -0.06129 -0.13146 0.00163 -0.00266 -0.15049 56 18 H 1S 0.01815 0.01337 -0.01554 -0.02342 -0.01250 57 19 H 1S -0.05244 -0.00841 0.00004 -0.01730 -0.01804 51 52 53 54 55 51 1D-2 0.09416 52 17 O 1S 0.03535 1.88040 53 1PX -0.02844 -0.11784 1.42555 54 1PY -0.15892 0.07164 -0.21879 1.61696 55 1PZ 0.15963 -0.17991 -0.14560 0.12674 1.64949 56 18 H 1S -0.00618 0.01126 -0.01000 -0.03391 0.03231 57 19 H 1S 0.02068 -0.01084 -0.01469 0.00434 -0.00395 56 57 56 18 H 1S 0.82108 57 19 H 1S 0.00806 0.85108 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12114 2 1PX 0.00000 1.03337 3 1PY 0.00000 0.00000 1.12298 4 1PZ 0.00000 0.00000 0.00000 1.03419 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10901 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97876 7 1PY 0.00000 0.97781 8 1PZ 0.00000 0.00000 0.98164 9 3 C 1S 0.00000 0.00000 0.00000 1.08586 10 1PX 0.00000 0.00000 0.00000 0.00000 0.92587 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.95255 12 1PZ 0.00000 0.94792 13 4 C 1S 0.00000 0.00000 1.12038 14 1PX 0.00000 0.00000 0.00000 1.10696 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04199 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.09084 17 5 H 1S 0.00000 0.83930 18 6 C 1S 0.00000 0.00000 1.10020 19 1PX 0.00000 0.00000 0.00000 0.81677 20 1PY 0.00000 0.00000 0.00000 0.00000 0.97644 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 0.95004 22 7 C 1S 0.00000 1.13437 23 1PX 0.00000 0.00000 1.08968 24 1PY 0.00000 0.00000 0.00000 1.06054 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.13006 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.83723 27 9 C 1S 0.00000 1.10955 28 1PX 0.00000 0.00000 0.99175 29 1PY 0.00000 0.00000 0.00000 0.94888 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.04550 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 10 C 1S 1.12911 32 1PX 0.00000 1.03393 33 1PY 0.00000 0.00000 1.07395 34 1PZ 0.00000 0.00000 0.00000 1.01315 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.85033 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.83581 37 13 H 1S 0.00000 0.84308 38 14 H 1S 0.00000 0.00000 0.83919 39 15 O 1S 0.00000 0.00000 0.00000 1.88301 40 1PX 0.00000 0.00000 0.00000 0.00000 1.73953 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.41154 42 1PZ 0.00000 1.61866 43 16 S 1S 0.00000 0.00000 1.85370 44 1PX 0.00000 0.00000 0.00000 1.03404 45 1PY 0.00000 0.00000 0.00000 0.00000 0.76780 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.80303 47 1D 0 0.00000 0.06492 48 1D+1 0.00000 0.00000 0.05168 49 1D-1 0.00000 0.00000 0.00000 0.06998 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.08323 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.09416 52 17 O 1S 0.00000 1.88040 53 1PX 0.00000 0.00000 1.42555 54 1PY 0.00000 0.00000 0.00000 1.61696 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.64949 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82108 57 19 H 1S 0.00000 0.85108 Gross orbital populations: 1 1 1 C 1S 1.12114 2 1PX 1.03337 3 1PY 1.12298 4 1PZ 1.03419 5 2 C 1S 1.10901 6 1PX 0.97876 7 1PY 0.97781 8 1PZ 0.98164 9 3 C 1S 1.08586 10 1PX 0.92587 11 1PY 0.95255 12 1PZ 0.94792 13 4 C 1S 1.12038 14 1PX 1.10696 15 1PY 1.04199 16 1PZ 1.09084 17 5 H 1S 0.83930 18 6 C 1S 1.10020 19 1PX 0.81677 20 1PY 0.97644 21 1PZ 0.95004 22 7 C 1S 1.13437 23 1PX 1.08968 24 1PY 1.06054 25 1PZ 1.13006 26 8 H 1S 0.83723 27 9 C 1S 1.10955 28 1PX 0.99175 29 1PY 0.94888 30 1PZ 1.04550 31 10 C 1S 1.12911 32 1PX 1.03393 33 1PY 1.07395 34 1PZ 1.01315 35 11 H 1S 0.85033 36 12 H 1S 0.83581 37 13 H 1S 0.84308 38 14 H 1S 0.83919 39 15 O 1S 1.88301 40 1PX 1.73953 41 1PY 1.41154 42 1PZ 1.61866 43 16 S 1S 1.85370 44 1PX 1.03404 45 1PY 0.76780 46 1PZ 0.80303 47 1D 0 0.06492 48 1D+1 0.05168 49 1D-1 0.06998 50 1D+2 0.08323 51 1D-2 0.09416 52 17 O 1S 1.88040 53 1PX 1.42555 54 1PY 1.61696 55 1PZ 1.64949 56 18 H 1S 0.82108 57 19 H 1S 0.85108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.311685 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047215 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912204 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.360173 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839299 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.843451 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 4.414651 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.837228 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.095675 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.250138 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850330 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835810 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.843084 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839186 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.652750 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.822558 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572398 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821082 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.851082 Mulliken charges: 1 1 C -0.311685 2 C -0.047215 3 C 0.087796 4 C -0.360173 5 H 0.160701 6 C 0.156549 7 C -0.414651 8 H 0.162772 9 C -0.095675 10 C -0.250138 11 H 0.149670 12 H 0.164190 13 H 0.156916 14 H 0.160814 15 O -0.652750 16 S 1.177442 17 O -0.572398 18 H 0.178918 19 H 0.148918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005932 2 C -0.047215 3 C 0.087796 4 C -0.036587 6 C 0.305466 7 C -0.235732 9 C 0.053995 10 C -0.085948 15 O -0.652750 16 S 1.177442 17 O -0.572398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7540 Y= 1.5142 Z= 3.5021 Tot= 3.8892 N-N= 3.528291718642D+02 E-N=-6.337303123436D+02 KE=-3.453675291001D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173099 -0.998836 2 O -1.112661 -0.981488 3 O -1.038920 -0.956348 4 O -1.012040 -1.001008 5 O -0.983468 -0.946007 6 O -0.903108 -0.878581 7 O -0.865722 -0.847372 8 O -0.798881 -0.728280 9 O -0.781774 -0.749474 10 O -0.711302 -0.715801 11 O -0.645864 -0.621761 12 O -0.637434 -0.550966 13 O -0.613040 -0.595424 14 O -0.597682 -0.544829 15 O -0.556911 -0.514847 16 O -0.547784 -0.455874 17 O -0.527841 -0.491469 18 O -0.519111 -0.510226 19 O -0.504808 -0.471565 20 O -0.494297 -0.421161 21 O -0.472664 -0.400651 22 O -0.467080 -0.398196 23 O -0.452903 -0.421663 24 O -0.433328 -0.421715 25 O -0.409202 -0.345621 26 O -0.397233 -0.289692 27 O -0.387878 -0.366412 28 O -0.360101 -0.364161 29 O -0.321864 -0.278952 30 V -0.008845 -0.212832 31 V -0.001726 -0.250417 32 V 0.017889 -0.189983 33 V 0.034456 -0.194863 34 V 0.041625 -0.142640 35 V 0.063330 -0.236782 36 V 0.113756 -0.216505 37 V 0.116546 -0.147301 38 V 0.126972 -0.230009 39 V 0.135475 -0.201795 40 V 0.136046 -0.215808 41 V 0.148343 -0.241086 42 V 0.183333 -0.237999 43 V 0.188809 -0.256911 44 V 0.201562 -0.213066 45 V 0.202662 -0.185791 46 V 0.203843 -0.173016 47 V 0.204279 -0.195060 48 V 0.206954 -0.169099 49 V 0.209811 -0.164178 50 V 0.211843 -0.215183 51 V 0.213487 -0.223874 52 V 0.221160 -0.246275 53 V 0.223843 -0.241908 54 V 0.228177 -0.129176 55 V 0.232250 -0.122752 56 V 0.235158 -0.246420 57 V 0.267657 -0.036075 Total kinetic energy from orbitals=-3.453675291001D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RPM6|ZDO|C8H8O2S1|AD5215|05-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine gfprint pop=full||Title Card Required||0,1|C,1.8605626191,1.9934926053,0.3047 389309|C,1.0891723548,0.9068522694,0.2609450896|C,1.4997041292,-0.4237 0635,-0.2531987289|C,2.7028056613,-0.7139674548,-0.7545015154|H,2.8858 307452,2.0102289233,-0.0407355563|C,-0.3567320516,0.9194654698,0.75076 02778|C,0.3878321349,-1.4414466081,-0.1651624497|H,3.5015116155,0.0087 786691,-0.8414904663|C,-0.2004076737,-1.442909698,1.2068817593|C,-0.56 09021737,-0.2457495764,1.6963555033|H,-0.2989712603,-2.386646916,1.729 036576|H,-0.992497525,-0.0618435967,2.6685223258|H,1.5238147989,2.9508 070638,0.6773299199|H,2.9741874892,-1.6891617659,-1.1306733776|O,-0.35 53521654,-0.4567314044,-2.5598018701|S,-0.9622112112,-0.7373972978,-1. 2665134274|O,-1.2229223834,0.6935990749,-0.3824310726|H,0.6880587765,- 2.4412362464,-0.5260199997|H,-0.6978939803,1.8988920787,1.1417610212|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=4.911e-009|RMSF= 9.062e-006|Dipole=0.2209688,-0.8363419,1.2621391|PG=C01 [X(C8H8O2S1)]| |@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 3 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 05 12:17:01 2017. 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_pdt_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.8605626191,1.9934926053,0.3047389309 C,0,1.0891723548,0.9068522694,0.2609450896 C,0,1.4997041292,-0.42370635,-0.2531987289 C,0,2.7028056613,-0.7139674548,-0.7545015154 H,0,2.8858307452,2.0102289233,-0.0407355563 C,0,-0.3567320516,0.9194654698,0.7507602778 C,0,0.3878321349,-1.4414466081,-0.1651624497 H,0,3.5015116155,0.0087786691,-0.8414904663 C,0,-0.2004076737,-1.442909698,1.2068817593 C,0,-0.5609021737,-0.2457495764,1.6963555033 H,0,-0.2989712603,-2.386646916,1.729036576 H,0,-0.992497525,-0.0618435967,2.6685223258 H,0,1.5238147989,2.9508070638,0.6773299199 H,0,2.9741874892,-1.6891617659,-1.1306733776 O,0,-0.3553521654,-0.4567314044,-2.5598018701 S,0,-0.9622112112,-0.7373972978,-1.2665134274 O,0,-1.2229223834,0.6935990749,-0.3824310726 H,0,0.6880587765,-2.4412362464,-0.5260199997 H,0,-0.6978939803,1.8988920787,1.1417610212 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3333 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.082 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0811 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4843 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.5267 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3353 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.5099 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0807 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.0799 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.5145 calculate D2E/DX2 analytically ! ! R11 R(6,17) 1.4441 calculate D2E/DX2 analytically ! ! R12 R(6,19) 1.1084 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4928 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.8792 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.1045 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.3427 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.0831 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.0794 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4559 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.7022 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 123.3884 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 123.5597 calculate D2E/DX2 analytically ! ! A3 A(5,1,13) 113.048 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 125.5855 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 122.0507 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 112.3635 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 125.0359 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 112.3553 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 122.6057 calculate D2E/DX2 analytically ! ! A10 A(3,4,8) 123.4187 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 123.6078 calculate D2E/DX2 analytically ! ! A12 A(8,4,14) 112.9656 calculate D2E/DX2 analytically ! ! A13 A(2,6,10) 108.7629 calculate D2E/DX2 analytically ! ! A14 A(2,6,17) 108.3624 calculate D2E/DX2 analytically ! ! A15 A(2,6,19) 114.3302 calculate D2E/DX2 analytically ! ! A16 A(10,6,17) 106.7833 calculate D2E/DX2 analytically ! ! A17 A(10,6,19) 114.7158 calculate D2E/DX2 analytically ! ! A18 A(17,6,19) 103.3206 calculate D2E/DX2 analytically ! ! A19 A(3,7,9) 110.1463 calculate D2E/DX2 analytically ! ! A20 A(3,7,16) 104.0241 calculate D2E/DX2 analytically ! ! A21 A(3,7,18) 113.0121 calculate D2E/DX2 analytically ! ! A22 A(9,7,16) 104.8293 calculate D2E/DX2 analytically ! ! A23 A(9,7,18) 113.9853 calculate D2E/DX2 analytically ! ! A24 A(16,7,18) 110.0561 calculate D2E/DX2 analytically ! ! A25 A(7,9,10) 116.1029 calculate D2E/DX2 analytically ! ! A26 A(7,9,11) 118.6737 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 125.2223 calculate D2E/DX2 analytically ! ! A28 A(6,10,9) 114.9737 calculate D2E/DX2 analytically ! ! A29 A(6,10,12) 119.0222 calculate D2E/DX2 analytically ! ! A30 A(9,10,12) 125.9858 calculate D2E/DX2 analytically ! ! A31 A(7,16,15) 107.061 calculate D2E/DX2 analytically ! ! A32 A(7,16,17) 96.9272 calculate D2E/DX2 analytically ! ! A33 A(15,16,17) 111.2941 calculate D2E/DX2 analytically ! ! A34 A(6,17,16) 116.5634 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.1016 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -179.6908 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) 179.3373 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,6) -0.4551 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -0.5133 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,7) -179.8768 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,4) 179.2964 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,7) -0.0671 calculate D2E/DX2 analytically ! ! D9 D(1,2,6,10) -129.8126 calculate D2E/DX2 analytically ! ! D10 D(1,2,6,17) 114.4609 calculate D2E/DX2 analytically ! ! D11 D(1,2,6,19) -0.1531 calculate D2E/DX2 analytically ! ! D12 D(3,2,6,10) 50.37 calculate D2E/DX2 analytically ! ! D13 D(3,2,6,17) -65.3566 calculate D2E/DX2 analytically ! ! D14 D(3,2,6,19) -179.9706 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,8) -0.5347 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,14) -179.4384 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,8) 178.7665 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,14) -0.1372 calculate D2E/DX2 analytically ! ! D19 D(2,3,7,9) -50.0559 calculate D2E/DX2 analytically ! ! D20 D(2,3,7,16) 61.822 calculate D2E/DX2 analytically ! ! D21 D(2,3,7,18) -178.8295 calculate D2E/DX2 analytically ! ! D22 D(4,3,7,9) 130.5628 calculate D2E/DX2 analytically ! ! D23 D(4,3,7,16) -117.5594 calculate D2E/DX2 analytically ! ! D24 D(4,3,7,18) 1.7892 calculate D2E/DX2 analytically ! ! D25 D(2,6,10,9) -53.1781 calculate D2E/DX2 analytically ! ! D26 D(2,6,10,12) 128.2855 calculate D2E/DX2 analytically ! ! D27 D(17,6,10,9) 63.5633 calculate D2E/DX2 analytically ! ! D28 D(17,6,10,12) -114.9731 calculate D2E/DX2 analytically ! ! D29 D(19,6,10,9) 177.3755 calculate D2E/DX2 analytically ! ! D30 D(19,6,10,12) -1.1609 calculate D2E/DX2 analytically ! ! D31 D(2,6,17,16) 57.2265 calculate D2E/DX2 analytically ! ! D32 D(10,6,17,16) -59.7803 calculate D2E/DX2 analytically ! ! D33 D(19,6,17,16) 178.8738 calculate D2E/DX2 analytically ! ! D34 D(3,7,9,10) 50.7361 calculate D2E/DX2 analytically ! ! D35 D(3,7,9,11) -128.8967 calculate D2E/DX2 analytically ! ! D36 D(16,7,9,10) -60.6189 calculate D2E/DX2 analytically ! ! D37 D(16,7,9,11) 119.7483 calculate D2E/DX2 analytically ! ! D38 D(18,7,9,10) 178.9779 calculate D2E/DX2 analytically ! ! D39 D(18,7,9,11) -0.6549 calculate D2E/DX2 analytically ! ! D40 D(3,7,16,15) 52.8765 calculate D2E/DX2 analytically ! ! D41 D(3,7,16,17) -61.955 calculate D2E/DX2 analytically ! ! D42 D(9,7,16,15) 168.5575 calculate D2E/DX2 analytically ! ! D43 D(9,7,16,17) 53.726 calculate D2E/DX2 analytically ! ! D44 D(18,7,16,15) -68.4648 calculate D2E/DX2 analytically ! ! D45 D(18,7,16,17) 176.7037 calculate D2E/DX2 analytically ! ! D46 D(7,9,10,6) 2.0887 calculate D2E/DX2 analytically ! ! D47 D(7,9,10,12) -179.493 calculate D2E/DX2 analytically ! ! D48 D(11,9,10,6) -178.3056 calculate D2E/DX2 analytically ! ! D49 D(11,9,10,12) 0.1126 calculate D2E/DX2 analytically ! ! D50 D(7,16,17,6) 3.5997 calculate D2E/DX2 analytically ! ! D51 D(15,16,17,6) -107.7806 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 1.860563 1.993493 0.304739 2 6 0 1.089172 0.906852 0.260945 3 6 0 1.499704 -0.423706 -0.253199 4 6 0 2.702806 -0.713967 -0.754502 5 1 0 2.885831 2.010229 -0.040736 6 6 0 -0.356732 0.919465 0.750760 7 6 0 0.387832 -1.441447 -0.165162 8 1 0 3.501512 0.008779 -0.841490 9 6 0 -0.200408 -1.442910 1.206882 10 6 0 -0.560902 -0.245750 1.696356 11 1 0 -0.298971 -2.386647 1.729037 12 1 0 -0.992498 -0.061844 2.668522 13 1 0 1.523815 2.950807 0.677330 14 1 0 2.974187 -1.689162 -1.130673 15 8 0 -0.355352 -0.456731 -2.559802 16 16 0 -0.962211 -0.737397 -1.266513 17 8 0 -1.222922 0.693599 -0.382431 18 1 0 0.688059 -2.441236 -0.526020 19 1 0 -0.697894 1.898892 1.141761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333322 0.000000 3 C 2.506863 1.484340 0.000000 4 C 3.026831 2.502399 1.335294 0.000000 5 H 1.082039 2.129890 2.809008 2.822092 0.000000 6 C 2.503770 1.526669 2.501679 3.780832 3.511473 7 C 3.766769 2.487560 1.509902 2.497128 4.262575 8 H 2.818802 2.800229 2.130813 1.080676 2.241891 9 C 4.107350 2.842392 2.461908 3.578691 4.796414 10 C 3.579706 2.472173 2.842275 4.108250 4.470670 11 H 5.087026 3.863855 3.319281 4.239868 5.710304 12 H 4.236960 3.326883 3.857262 5.079136 5.164784 13 H 1.081052 2.130737 3.500544 4.107400 1.804271 14 H 4.106399 3.497023 2.132004 1.079888 3.857624 15 O 4.372582 3.450018 2.960193 3.560563 4.789244 16 S 4.230206 3.040536 2.680716 3.700683 4.884609 17 O 3.416110 2.409397 2.945805 4.187006 4.328062 18 H 4.661732 3.462644 2.191718 2.663619 4.988110 19 H 2.693558 2.225665 3.488526 4.689094 3.775417 6 7 8 9 10 6 C 0.000000 7 C 2.639545 0.000000 8 H 4.272079 3.500796 0.000000 9 C 2.411079 1.492827 4.472967 0.000000 10 C 1.514451 2.407288 4.796734 1.342659 0.000000 11 H 3.448295 2.225554 5.175842 1.083051 2.157109 12 H 2.246103 3.440695 5.702745 2.161283 1.079446 13 H 2.769151 4.614341 3.856635 4.749538 3.949991 14 H 4.630308 2.771788 1.801305 3.950045 4.751041 15 O 3.585211 2.693749 4.247904 3.896724 4.266338 16 S 2.679775 1.879169 4.545574 2.682494 3.030076 17 O 1.444100 2.683311 4.795831 2.852389 2.375290 18 H 3.743804 1.104506 3.744010 2.188373 3.364375 19 H 1.108400 3.747628 5.014062 3.379256 2.219421 11 12 13 14 15 11 H 0.000000 12 H 2.601600 0.000000 13 H 5.737338 4.401447 0.000000 14 H 4.402044 5.728581 5.186691 0.000000 15 O 4.703391 5.281786 5.061779 3.827157 0.000000 16 S 3.483279 3.992718 4.854040 4.052104 1.455900 17 O 3.847063 3.151524 3.709804 4.883968 2.610916 18 H 2.462212 4.323295 5.587546 2.481452 3.027084 19 H 4.343947 2.502454 2.501642 5.614470 4.400894 16 17 18 19 16 S 0.000000 17 O 1.702152 0.000000 18 H 2.484912 3.674188 0.000000 19 H 3.580457 2.012846 4.851708 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.508424 0.088446 -1.104881 2 6 0 1.375532 0.190206 -0.409217 3 6 0 0.852906 -0.821293 0.543148 4 6 0 1.444942 -1.983723 0.828206 5 1 0 3.171713 -0.764086 -1.041274 6 6 0 0.458339 1.404873 -0.527789 7 6 0 -0.457948 -0.402021 1.164177 8 1 0 2.372839 -2.305422 0.377232 9 6 0 -0.350410 0.985416 1.704538 10 6 0 0.137815 1.910878 0.863177 11 1 0 -0.658562 1.170547 2.726188 12 1 0 0.290066 2.955526 1.088422 13 1 0 2.853347 0.842200 -1.798824 14 1 0 1.039207 -2.707488 1.519365 15 8 0 -1.557913 -1.517277 -1.027298 16 16 0 -1.629555 -0.259198 -0.298086 17 8 0 -0.790168 0.976711 -1.113735 18 1 0 -0.846564 -1.137847 1.890449 19 1 0 0.817891 2.181572 -1.232068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3570199 1.1201401 0.9693905 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.740235055241 0.167138943059 -2.087921822761 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.599378586772 0.359437260354 -0.773308358241 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.611757981012 -1.552018238434 1.026400168844 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 2.730544726446 -3.748692700398 1.565083136555 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 H5 Shell 5 S 6 bf 17 - 17 5.993668035505 -1.443912603592 -1.967721824885 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 C6 Shell 6 SP 6 bf 18 - 21 0.866134461175 2.654824352405 -0.997376391003 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 C7 Shell 7 SP 6 bf 22 - 25 -0.865396958573 -0.759709556334 2.199976625432 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 H8 Shell 8 S 6 bf 26 - 26 4.484015790226 -4.356615279168 0.712866014797 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 C9 Shell 9 SP 6 bf 27 - 30 -0.662179645244 1.862165463726 3.221109259057 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 C10 Shell 10 SP 6 bf 31 - 34 0.260433539577 3.611035921686 1.631167698675 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 H11 Shell 11 S 6 bf 35 - 35 -1.244502562234 2.212013497069 5.151748213395 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 H12 Shell 12 S 6 bf 36 - 36 0.548146122430 5.585133884645 2.056818711642 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 5.392045323852 1.591527745702 -3.399284077607 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.963816052303 -5.116410228722 2.871183934233 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 O15 Shell 15 SP 6 bf 39 - 42 -2.944029806929 -2.867238520122 -1.941311955927 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 S16 Shell 16 SPD 6 bf 43 - 51 -3.079412568108 -0.489812650352 -0.563301817024 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 O17 Shell 17 SP 6 bf 52 - 55 -1.493201427553 1.845716378791 -2.104653525539 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.599774528415 -2.150219875981 3.572431502069 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.545590253472 4.122573719931 -2.328271448881 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8291718642 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.323588613579E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.48D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.81D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.62D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17310 -1.11266 -1.03892 -1.01204 -0.98347 Alpha occ. eigenvalues -- -0.90311 -0.86572 -0.79888 -0.78177 -0.71130 Alpha occ. eigenvalues -- -0.64586 -0.63743 -0.61304 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54778 -0.52784 -0.51911 -0.50481 -0.49430 Alpha occ. eigenvalues -- -0.47266 -0.46708 -0.45290 -0.43333 -0.40920 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00173 0.01789 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11376 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13605 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20428 0.20695 0.20981 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22818 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17310 -1.11266 -1.03892 -1.01204 -0.98347 1 1 C 1S 0.04777 -0.10519 -0.19750 -0.38450 -0.23509 2 1PX -0.03651 0.05628 0.05593 0.10649 0.06222 3 1PY 0.00323 -0.01248 0.02153 -0.00545 -0.05223 4 1PZ 0.01946 -0.03236 -0.05843 -0.06065 -0.01994 5 2 C 1S 0.17641 -0.24557 -0.24602 -0.37359 -0.20952 6 1PX -0.07432 0.05255 -0.06648 -0.10894 -0.06525 7 1PY 0.00747 -0.03891 0.10345 0.02026 -0.14311 8 1PZ 0.03175 -0.02206 -0.04878 0.09218 0.09314 9 3 C 1S 0.20699 -0.17609 -0.39837 -0.10736 0.30626 10 1PX -0.06402 -0.00075 -0.04204 -0.13482 -0.01772 11 1PY 0.05378 -0.06567 0.04445 0.02509 -0.15537 12 1PZ -0.01205 0.01199 -0.01099 0.10162 0.08504 13 4 C 1S 0.06487 -0.06310 -0.30873 -0.12940 0.35013 14 1PX -0.02939 0.01301 0.04968 -0.01609 -0.06928 15 1PY 0.04172 -0.04181 -0.11159 -0.04101 0.07952 16 1PZ -0.00971 0.00962 0.02893 0.04087 -0.00380 17 5 H 1S 0.01418 -0.03212 -0.08922 -0.14880 -0.06586 18 6 C 1S 0.22342 -0.33405 0.13900 -0.14194 -0.26722 19 1PX -0.06389 0.04643 -0.18650 -0.03332 -0.13115 20 1PY -0.07652 0.04941 0.00378 0.08526 -0.04359 21 1PZ 0.03634 -0.04559 -0.08123 0.13520 -0.07862 22 7 C 1S 0.28086 -0.14223 -0.20772 0.26624 0.19878 23 1PX 0.00425 -0.07511 -0.09094 -0.02402 0.04857 24 1PY 0.04013 -0.08376 0.03686 0.11077 -0.09280 25 1PZ -0.09239 -0.01365 -0.00234 0.05634 -0.02589 26 8 H 1S 0.01769 -0.02297 -0.11712 -0.07407 0.11964 27 9 C 1S 0.19197 -0.24197 -0.09647 0.42526 -0.11830 28 1PX 0.01446 -0.03865 -0.01892 0.01314 -0.04358 29 1PY -0.03308 -0.01111 0.05248 0.00769 -0.12824 30 1PZ -0.08724 0.08993 0.00065 -0.06071 0.04412 31 10 C 1S 0.17481 -0.27803 0.00486 0.27667 -0.30054 32 1PX -0.01772 0.01204 -0.01514 -0.06686 -0.02348 33 1PY -0.08759 0.09798 0.02364 -0.08496 0.02183 34 1PZ -0.02627 0.03716 -0.06066 0.12404 0.02404 35 11 H 1S 0.04959 -0.06934 -0.03829 0.16652 -0.03885 36 12 H 1S 0.04185 -0.08236 0.00583 0.09549 -0.12750 37 13 H 1S 0.01493 -0.03801 -0.05854 -0.14602 -0.11131 38 14 H 1S 0.02276 -0.01772 -0.11014 -0.03086 0.14826 39 15 O 1S 0.39631 0.50354 -0.06005 -0.05326 -0.24204 40 1PX 0.01727 -0.01590 0.00394 0.00011 0.02214 41 1PY 0.20281 0.19111 0.00582 -0.01458 -0.03556 42 1PZ 0.11913 0.11189 -0.02588 0.01017 -0.02477 43 16 S 1S 0.52364 0.27527 0.06830 0.03641 0.07438 44 1PX 0.16438 -0.03648 0.04429 0.00561 0.08403 45 1PY -0.11606 -0.25318 0.13548 -0.00442 0.14262 46 1PZ -0.07552 -0.14141 -0.08496 0.10359 0.03360 47 1D 0 -0.00732 -0.00597 -0.00681 0.00882 0.00347 48 1D+1 0.00529 -0.00462 -0.01419 0.01370 -0.00084 49 1D-1 0.03232 0.04495 -0.01443 0.00070 -0.03590 50 1D+2 -0.03510 -0.04618 -0.00455 0.00587 0.01427 51 1D-2 0.01156 -0.00753 0.01861 -0.00312 0.01027 52 17 O 1S 0.30077 -0.21556 0.60740 -0.25987 0.34555 53 1PX 0.03894 -0.12735 0.06896 -0.07624 -0.07503 54 1PY -0.09018 -0.06133 -0.01326 0.00358 -0.07369 55 1PZ 0.11810 -0.08202 0.09933 -0.00174 0.02977 56 18 H 1S 0.08801 -0.03198 -0.09529 0.10513 0.10472 57 19 H 1S 0.05776 -0.11220 0.05486 -0.08318 -0.13198 6 7 8 9 10 O O O O O Eigenvalues -- -0.90311 -0.86572 -0.79888 -0.78177 -0.71130 1 1 C 1S -0.34273 0.26862 -0.15567 0.18052 0.19702 2 1PX 0.02576 0.05549 -0.06125 0.11000 0.19196 3 1PY -0.00343 -0.04794 -0.02973 0.05135 -0.06716 4 1PZ -0.01156 -0.00384 0.06931 -0.10100 -0.07674 5 2 C 1S -0.13213 -0.09593 0.13897 -0.23069 -0.18987 6 1PX -0.15586 0.21688 -0.08137 0.10641 0.08216 7 1PY 0.04145 -0.10664 -0.06996 0.15821 -0.15116 8 1PZ 0.09482 -0.06627 0.12693 -0.15698 0.06383 9 3 C 1S 0.13918 -0.08716 0.10109 -0.23432 0.21438 10 1PX 0.10273 0.17604 0.08183 -0.05781 -0.15821 11 1PY -0.16696 -0.16035 0.08155 -0.21379 0.01230 12 1PZ 0.03958 0.00593 -0.14284 0.11811 0.08630 13 4 C 1S 0.35756 0.25567 -0.04412 0.23131 -0.22786 14 1PX -0.01895 0.05856 0.02284 0.01682 -0.15229 15 1PY 0.02912 -0.02641 0.05063 -0.15028 0.18539 16 1PZ -0.00139 -0.01491 -0.05671 0.06251 -0.01155 17 5 H 1S -0.14247 0.16719 -0.07959 0.10318 0.18460 18 6 C 1S 0.29070 -0.27968 -0.07811 0.18771 -0.12153 19 1PX -0.05521 -0.08623 0.09393 0.02383 -0.15188 20 1PY 0.10887 0.05110 -0.04013 0.19321 0.17688 21 1PZ 0.03286 0.04363 0.22744 0.01304 0.11056 22 7 C 1S -0.25434 -0.25339 -0.25991 0.11389 0.14313 23 1PX 0.09741 -0.02562 0.00993 -0.20733 0.15388 24 1PY -0.07340 0.09296 0.00740 -0.09525 -0.20610 25 1PZ -0.00907 0.07613 -0.23579 -0.02925 -0.08237 26 8 H 1S 0.14680 0.15809 -0.00970 0.13272 -0.20943 27 9 C 1S -0.12158 0.29845 -0.19090 -0.15819 -0.23644 28 1PX 0.06763 0.02303 0.07377 -0.05035 0.09728 29 1PY 0.14754 0.21897 0.18218 -0.02655 0.05535 30 1PZ -0.03702 0.03173 -0.12959 -0.05563 -0.15012 31 10 C 1S 0.24496 0.25727 0.20443 0.09810 0.25372 32 1PX 0.04526 -0.09332 0.03754 0.03833 0.04290 33 1PY 0.05208 0.00866 0.04217 0.10105 0.18154 34 1PZ -0.10933 0.22486 -0.01634 -0.16441 -0.06087 35 11 H 1S -0.06998 0.17006 -0.15513 -0.09677 -0.21097 36 12 H 1S 0.13054 0.14163 0.11743 0.08667 0.22415 37 13 H 1S -0.14967 0.11616 -0.12193 0.16323 0.13554 38 14 H 1S 0.15743 0.11013 -0.06693 0.18570 -0.15584 39 15 O 1S 0.26607 0.06962 -0.32407 -0.28615 0.10065 40 1PX -0.01781 -0.01651 0.01944 0.00486 0.01576 41 1PY -0.00708 0.02069 0.10725 0.07451 -0.07157 42 1PZ -0.00612 -0.03373 0.01865 0.08745 -0.01640 43 16 S 1S -0.21767 -0.00709 0.33591 0.32370 -0.13899 44 1PX -0.08096 -0.04402 0.06006 0.02777 0.02145 45 1PY -0.12340 0.07298 0.15276 0.02181 -0.03155 46 1PZ -0.08719 -0.13910 -0.05452 0.14795 0.01500 47 1D 0 -0.01269 -0.00578 -0.00593 0.00957 -0.00411 48 1D+1 -0.00629 -0.02018 -0.01358 0.01446 0.00827 49 1D-1 0.03084 -0.00424 -0.03084 -0.01176 -0.00711 50 1D+2 -0.01376 -0.01992 0.00458 0.00801 -0.00041 51 1D-2 -0.01012 0.01284 0.01620 -0.00278 -0.00904 52 17 O 1S -0.03107 0.24657 -0.15878 -0.17759 0.10963 53 1PX 0.16313 -0.16528 -0.24913 -0.01003 -0.05327 54 1PY 0.14729 -0.05529 -0.23787 0.00791 0.10405 55 1PZ -0.00913 -0.02202 0.10382 0.08504 -0.01868 56 18 H 1S -0.10487 -0.11194 -0.21343 0.12151 0.08071 57 19 H 1S 0.14409 -0.12938 -0.11494 0.16645 -0.05009 11 12 13 14 15 O O O O O Eigenvalues -- -0.64586 -0.63743 -0.61304 -0.59768 -0.55691 1 1 C 1S -0.10159 -0.00868 0.07299 -0.00775 0.00771 2 1PX -0.23592 0.03159 0.22557 0.14487 0.29877 3 1PY 0.11001 -0.19842 0.15232 -0.11161 -0.15304 4 1PZ 0.09483 0.04277 -0.26172 0.05636 -0.15542 5 2 C 1S 0.13267 -0.04303 -0.17130 -0.09099 -0.01359 6 1PX 0.08405 0.01141 -0.16857 0.06527 -0.31215 7 1PY 0.06212 -0.27697 0.14486 -0.07126 -0.03463 8 1PZ -0.08876 0.03547 -0.01412 0.17529 0.13932 9 3 C 1S 0.06103 0.09309 0.18191 0.07499 -0.00212 10 1PX -0.00751 0.14868 -0.10114 0.22582 -0.07984 11 1PY -0.08573 -0.04006 -0.11657 0.00538 0.20099 12 1PZ 0.04538 -0.18345 0.13807 0.02403 -0.15636 13 4 C 1S -0.06499 -0.07243 -0.03319 -0.03994 0.00624 14 1PX -0.13437 0.04679 -0.22212 0.09478 0.20763 15 1PY 0.11227 0.17237 0.18259 0.22698 -0.19285 16 1PZ 0.02136 -0.17936 0.04489 -0.11015 -0.07684 17 5 H 1S -0.19865 0.10816 0.03548 0.11718 0.21938 18 6 C 1S 0.00311 0.00584 0.10831 0.15302 0.04859 19 1PX 0.22426 -0.26044 0.09564 0.08030 0.06592 20 1PY 0.11296 0.07928 -0.04428 0.33926 -0.11796 21 1PZ -0.16917 -0.21105 -0.14543 0.11560 -0.00684 22 7 C 1S 0.03917 -0.09065 -0.18357 -0.01968 0.02690 23 1PX -0.03345 -0.18257 0.27120 0.01827 0.00277 24 1PY -0.25503 0.00555 0.01570 0.21071 -0.06968 25 1PZ 0.14096 -0.11385 -0.12705 0.22324 -0.02394 26 8 H 1S -0.13868 0.00589 -0.18876 0.02071 0.19680 27 9 C 1S 0.00892 0.06801 0.12840 0.07017 -0.03091 28 1PX -0.04000 -0.12351 0.06261 -0.08322 -0.07886 29 1PY 0.09744 0.11914 0.12445 -0.29137 -0.02478 30 1PZ 0.31187 0.11168 0.12731 0.11736 0.32134 31 10 C 1S 0.07380 -0.04117 -0.12632 -0.07894 -0.01371 32 1PX 0.09058 -0.13090 -0.02192 0.11033 0.12016 33 1PY 0.35226 0.07433 -0.15501 -0.02689 0.30878 34 1PZ 0.13619 0.06259 0.11744 -0.30767 0.00098 35 11 H 1S 0.21408 0.13880 0.14726 0.09846 0.21446 36 12 H 1S 0.28116 0.02089 -0.15134 -0.08734 0.21420 37 13 H 1S -0.08696 -0.09882 0.26652 -0.04179 0.07029 38 14 H 1S -0.03662 -0.19255 -0.03246 -0.19032 0.01009 39 15 O 1S -0.12302 -0.19587 -0.16276 0.01521 0.06299 40 1PX -0.02419 -0.02377 0.00319 -0.09606 0.15486 41 1PY 0.09235 0.09250 0.18391 0.07700 -0.07105 42 1PZ 0.03145 0.21592 0.01496 -0.11409 -0.10010 43 16 S 1S 0.06553 0.17007 0.07855 0.07114 -0.07184 44 1PX -0.06078 -0.04068 -0.00482 -0.13111 0.17739 45 1PY -0.02596 -0.18658 -0.01271 0.14748 0.04976 46 1PZ -0.07910 0.22537 -0.16292 -0.16151 -0.04416 47 1D 0 0.00965 -0.00511 -0.01139 0.00554 0.00638 48 1D+1 -0.01146 0.02772 -0.01825 -0.01113 -0.02049 49 1D-1 -0.01448 0.03705 0.01697 0.00437 -0.02534 50 1D+2 -0.00787 0.00338 0.00156 -0.02173 0.02501 51 1D-2 -0.01039 -0.02310 -0.00094 0.02082 -0.00398 52 17 O 1S 0.12976 -0.08727 -0.09213 0.00819 -0.06341 53 1PX -0.13217 0.33996 0.07861 -0.30334 0.07968 54 1PY -0.04436 0.26573 -0.11434 0.03061 -0.23847 55 1PZ -0.21759 0.04107 -0.02595 0.03145 0.03664 56 18 H 1S 0.19347 -0.05575 -0.21485 -0.01716 0.03508 57 19 H 1S 0.17248 0.06702 0.12268 0.20640 -0.01251 16 17 18 19 20 O O O O O Eigenvalues -- -0.54778 -0.52784 -0.51911 -0.50481 -0.49430 1 1 C 1S 0.00277 0.03513 0.02976 0.01501 0.01245 2 1PX -0.09946 0.05151 -0.11027 -0.03297 -0.17726 3 1PY 0.11610 -0.15137 -0.27266 0.37845 0.07764 4 1PZ -0.05034 0.09034 0.21656 -0.15170 -0.02025 5 2 C 1S -0.01982 0.06295 0.00070 0.06066 -0.05132 6 1PX 0.02793 -0.01858 0.16882 -0.01586 0.10166 7 1PY 0.04102 0.03295 -0.14516 -0.02869 -0.05739 8 1PZ -0.13028 0.05072 -0.06496 0.11392 -0.17328 9 3 C 1S 0.01979 -0.04940 0.00549 0.07597 -0.01653 10 1PX 0.10616 0.04841 -0.20822 0.00460 0.03618 11 1PY -0.29715 -0.00247 0.07737 0.17037 -0.05407 12 1PZ -0.02804 0.08041 0.03971 -0.02074 0.09759 13 4 C 1S -0.00450 -0.02790 -0.01522 0.02659 0.01799 14 1PX -0.18207 -0.15327 -0.25672 -0.02023 0.06790 15 1PY 0.25474 -0.02020 -0.23329 -0.10171 0.09975 16 1PZ -0.09757 0.18165 0.27856 0.12680 -0.04473 17 5 H 1S -0.11093 0.12157 0.11367 -0.23627 -0.11907 18 6 C 1S 0.04691 0.04763 0.02642 -0.09529 -0.06806 19 1PX -0.08189 -0.20677 -0.06734 -0.14052 -0.18578 20 1PY -0.06981 -0.23407 0.21460 -0.01204 -0.06845 21 1PZ 0.09697 0.28374 -0.08474 0.12853 -0.10706 22 7 C 1S -0.06011 -0.07772 -0.03932 -0.03687 0.06834 23 1PX -0.22636 0.01747 0.19439 0.07685 0.14515 24 1PY -0.06328 -0.24140 0.11082 0.20352 0.29021 25 1PZ -0.01970 0.30263 -0.21433 -0.10628 0.13557 26 8 H 1S -0.14425 -0.15034 -0.18558 -0.02937 0.03887 27 9 C 1S 0.00225 -0.03583 0.04673 -0.00677 -0.00240 28 1PX -0.18822 0.01734 -0.07179 -0.13350 -0.01493 29 1PY 0.07780 0.04026 -0.02209 -0.16593 -0.30416 30 1PZ 0.11525 0.19039 0.12067 0.17045 -0.12155 31 10 C 1S -0.01976 0.03810 -0.06587 -0.02129 0.03880 32 1PX -0.09322 0.05668 -0.03723 0.04219 0.00151 33 1PY 0.02429 -0.07521 0.07025 0.24095 0.26625 34 1PZ -0.10740 -0.16274 -0.06874 -0.14419 -0.00237 35 11 H 1S 0.13022 0.11881 0.12512 0.12884 -0.13048 36 12 H 1S -0.02034 -0.05294 -0.00074 0.14629 0.22311 37 13 H 1S 0.05419 -0.09430 -0.24518 0.26541 0.01117 38 14 H 1S -0.11851 0.12303 0.29475 0.12636 -0.08432 39 15 O 1S 0.24753 -0.13700 0.05155 0.01610 -0.08756 40 1PX 0.16625 -0.18628 0.14153 -0.22625 0.10224 41 1PY -0.32287 0.24146 -0.03457 -0.09114 0.33049 42 1PZ -0.16819 0.05289 -0.09936 0.15646 -0.19798 43 16 S 1S -0.01187 -0.00868 0.01776 0.06916 -0.06525 44 1PX 0.18398 -0.16747 0.12209 -0.17158 0.10790 45 1PY 0.21331 -0.06828 0.09587 -0.02107 -0.00402 46 1PZ 0.11688 -0.17003 -0.02206 0.15362 -0.23911 47 1D 0 -0.00434 -0.02417 -0.00557 -0.03332 0.02717 48 1D+1 -0.01508 -0.01906 -0.00257 0.03357 -0.02057 49 1D-1 -0.05681 0.03298 -0.00124 0.00875 0.07366 50 1D+2 0.02154 -0.03612 0.01418 -0.02528 0.01853 51 1D-2 0.01677 0.03384 -0.01207 0.02641 0.00021 52 17 O 1S -0.14578 -0.05852 -0.08655 0.04502 -0.14183 53 1PX -0.00384 0.14755 -0.03860 -0.07709 0.32969 54 1PY -0.15218 -0.01473 0.03693 0.28411 -0.18313 55 1PZ 0.38665 0.24441 0.14868 0.14202 0.10171 56 18 H 1S 0.04319 0.21875 -0.21608 -0.18349 -0.08730 57 19 H 1S -0.07391 -0.28858 0.14437 -0.14545 -0.06804 21 22 23 24 25 O O O O O Eigenvalues -- -0.47266 -0.46708 -0.45290 -0.43333 -0.40920 1 1 C 1S 0.01728 -0.00140 0.01597 -0.01330 -0.00931 2 1PX -0.10865 0.12978 -0.02278 0.20163 -0.13653 3 1PY 0.18826 -0.09025 -0.09146 0.21114 -0.05908 4 1PZ 0.04786 0.06947 0.22787 0.19859 -0.23356 5 2 C 1S -0.03447 0.01346 -0.07730 0.01905 -0.01221 6 1PX 0.17918 -0.02701 0.18681 0.17590 -0.10987 7 1PY -0.01523 0.12971 0.27268 0.06247 -0.28817 8 1PZ 0.01231 0.08044 -0.08490 0.39749 -0.13458 9 3 C 1S -0.00578 -0.05125 -0.02875 0.01380 0.00552 10 1PX -0.10352 0.20389 -0.12484 0.31076 0.05486 11 1PY 0.02885 -0.13530 -0.05153 0.27935 0.04670 12 1PZ 0.00403 0.03339 0.34287 0.23468 -0.13897 13 4 C 1S -0.01150 0.03275 0.00529 -0.01166 -0.01897 14 1PX 0.16721 -0.23300 0.24937 0.15273 -0.04646 15 1PY -0.04592 0.13372 0.15450 0.10380 -0.08030 16 1PZ -0.12737 0.14132 -0.08656 0.33826 0.00466 17 5 H 1S -0.14708 0.10949 0.07994 -0.03870 -0.05465 18 6 C 1S -0.01595 -0.00704 0.02129 -0.02447 0.00043 19 1PX -0.09867 0.12540 0.02490 -0.03384 -0.02257 20 1PY 0.15023 -0.12256 -0.11685 0.04581 0.14065 21 1PZ 0.22415 0.13457 0.00503 -0.19729 -0.13607 22 7 C 1S -0.01604 -0.06281 0.02075 -0.03479 -0.06838 23 1PX 0.11713 -0.17010 0.27533 -0.06077 0.10393 24 1PY -0.15411 0.28414 0.00269 -0.06882 0.01021 25 1PZ -0.05495 0.02659 -0.13745 0.10933 0.30618 26 8 H 1S 0.14753 -0.20834 0.17374 -0.04509 -0.03213 27 9 C 1S 0.01496 0.02032 -0.00920 -0.03478 0.02397 28 1PX 0.04291 -0.02402 0.17349 0.08228 0.25939 29 1PY 0.05968 -0.22421 -0.03626 0.10174 -0.09375 30 1PZ 0.18056 -0.01844 0.14913 -0.04778 -0.03793 31 10 C 1S 0.00812 0.03364 -0.02934 -0.04689 -0.00073 32 1PX 0.07456 0.16774 0.18177 -0.04738 0.12700 33 1PY -0.16142 0.07522 0.04977 0.01743 -0.05070 34 1PZ -0.19315 -0.08535 0.07515 0.21153 0.12508 35 11 H 1S 0.14942 -0.02783 0.06617 -0.07072 -0.10065 36 12 H 1S -0.14502 0.08480 0.05500 0.01547 -0.00277 37 13 H 1S 0.05776 -0.05639 -0.17181 0.06757 0.05902 38 14 H 1S -0.09280 0.08282 -0.20503 0.07119 0.05745 39 15 O 1S -0.11055 -0.04406 0.03364 0.02731 -0.01169 40 1PX 0.50888 0.26591 -0.19720 0.22661 0.03362 41 1PY 0.19086 -0.09681 -0.25292 -0.03730 -0.20456 42 1PZ 0.20080 0.35930 0.24588 -0.03860 0.48571 43 16 S 1S -0.16099 -0.06871 0.06257 0.07458 -0.03752 44 1PX 0.28657 0.15526 -0.05595 0.08476 0.01018 45 1PY -0.16720 -0.18136 0.00161 0.06522 0.01157 46 1PZ -0.07268 0.14450 0.12035 0.03477 -0.06471 47 1D 0 -0.02576 -0.01812 -0.06724 -0.00579 -0.12600 48 1D+1 -0.03786 -0.02480 0.00193 -0.03049 -0.06946 49 1D-1 0.02386 -0.01451 -0.05232 -0.00822 -0.06967 50 1D+2 -0.04264 -0.02074 -0.01777 0.00511 -0.09650 51 1D-2 -0.08422 -0.04046 0.05422 -0.02446 0.04792 52 17 O 1S 0.04085 0.12001 0.00127 -0.06703 -0.04893 53 1PX -0.08156 0.07266 0.06849 0.10263 -0.07158 54 1PY 0.12467 -0.13072 -0.08951 -0.00163 -0.18199 55 1PZ 0.00870 -0.31276 0.17716 0.19547 0.30924 56 18 H 1S 0.00571 -0.11813 -0.14422 0.09619 0.09654 57 19 H 1S -0.06518 -0.11502 -0.06107 0.11493 0.16497 26 27 28 29 30 O O O O V Eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 -0.00885 1 1 C 1S -0.02211 0.00870 0.00689 -0.00819 0.00192 2 1PX 0.03814 -0.03415 -0.25844 -0.06735 0.18213 3 1PY -0.15322 0.04431 -0.21507 -0.07421 0.16126 4 1PZ -0.06755 -0.01912 -0.35665 -0.11962 0.26327 5 2 C 1S 0.08121 -0.03704 0.00090 -0.00936 0.03517 6 1PX -0.20339 0.05879 -0.17333 -0.03742 -0.16299 7 1PY 0.19403 -0.11153 -0.15425 -0.04302 -0.06484 8 1PZ -0.10872 0.01357 -0.28286 -0.05793 -0.19317 9 3 C 1S -0.03587 -0.03210 0.00656 -0.03025 -0.06109 10 1PX -0.00515 0.04881 0.15649 0.13984 -0.01231 11 1PY -0.09464 -0.05859 0.17691 0.03637 -0.10078 12 1PZ 0.03320 -0.12815 0.31358 0.07117 -0.15013 13 4 C 1S 0.02017 0.00666 -0.00338 0.01738 0.01245 14 1PX -0.03097 -0.09685 0.27787 0.10209 0.10911 15 1PY 0.06036 -0.03835 0.21450 0.13926 0.11720 16 1PZ -0.04088 -0.04680 0.37296 0.20802 0.17029 17 5 H 1S 0.11512 -0.05116 -0.00286 0.00246 0.00659 18 6 C 1S 0.00628 -0.02404 0.01470 -0.01608 0.05593 19 1PX 0.11209 -0.08313 -0.04304 0.10361 -0.20099 20 1PY -0.21552 0.03794 -0.01181 0.06581 -0.07214 21 1PZ -0.08385 0.03770 0.07848 0.01549 -0.08414 22 7 C 1S -0.00202 -0.00433 -0.02992 0.10675 -0.01080 23 1PX 0.01530 -0.12819 0.04928 -0.27271 0.02812 24 1PY 0.07399 0.02077 -0.05694 0.02280 -0.01043 25 1PZ 0.07695 -0.06715 -0.01330 -0.27830 0.04272 26 8 H 1S -0.00413 -0.04717 0.01580 -0.03085 -0.01706 27 9 C 1S -0.00337 -0.00331 -0.02826 -0.00855 0.00752 28 1PX 0.08093 0.51014 -0.02851 0.04657 0.29201 29 1PY -0.06412 -0.10179 0.06126 0.04334 -0.09348 30 1PZ -0.04303 0.20166 0.05171 0.04033 0.09923 31 10 C 1S -0.05625 0.01968 0.04226 -0.02382 0.02115 32 1PX 0.03550 0.56583 -0.02157 0.14588 -0.23613 33 1PY 0.10913 -0.14914 -0.04172 -0.03043 0.04376 34 1PZ 0.22066 0.12526 -0.12745 0.07501 -0.10507 35 11 H 1S -0.07627 0.02728 0.05026 0.03026 0.00001 36 12 H 1S 0.10612 -0.02280 -0.04007 -0.01197 0.01230 37 13 H 1S -0.06414 0.03471 -0.00052 0.00030 -0.00429 38 14 H 1S -0.03630 0.03315 -0.01235 0.01255 0.00140 39 15 O 1S 0.00130 0.03637 0.02091 -0.02104 -0.04710 40 1PX 0.30051 0.03352 0.16691 -0.38571 -0.17468 41 1PY 0.16952 -0.02236 -0.10375 0.26035 -0.21973 42 1PZ -0.03389 -0.34612 -0.08974 -0.00321 0.04084 43 16 S 1S 0.01023 0.17368 0.16194 -0.35184 0.10825 44 1PX -0.03097 -0.03546 -0.09409 0.40823 0.37956 45 1PY 0.05576 0.05075 0.04460 -0.17220 0.05545 46 1PZ 0.01320 0.12746 0.08064 0.01680 -0.29681 47 1D 0 -0.01361 0.07324 0.02511 0.03861 0.00123 48 1D+1 -0.00087 0.02463 -0.01851 0.10869 0.08271 49 1D-1 0.06019 0.00966 -0.02087 0.05814 -0.06495 50 1D+2 -0.05119 0.09472 0.05539 -0.08145 0.02503 51 1D-2 -0.07363 -0.03573 -0.06550 0.12998 -0.00382 52 17 O 1S 0.00412 -0.00307 -0.00183 0.05037 -0.14405 53 1PX -0.32432 0.16231 0.00726 -0.14333 -0.11843 54 1PY 0.57380 0.10302 0.04556 -0.02445 0.21149 55 1PZ 0.29937 -0.06938 -0.23661 0.21669 -0.23310 56 18 H 1S -0.00789 -0.01215 -0.00806 -0.02746 0.02875 57 19 H 1S -0.05448 -0.03851 -0.06171 0.06350 -0.05083 31 32 33 34 35 V V V V V Eigenvalues -- -0.00173 0.01789 0.03446 0.04162 0.06333 1 1 C 1S -0.01165 -0.00965 0.00281 0.00519 0.00905 2 1PX -0.16615 0.12969 -0.07644 0.09767 0.15543 3 1PY -0.16314 0.10354 -0.06443 0.09193 0.14780 4 1PZ -0.27446 0.17022 -0.10599 0.15394 0.24904 5 2 C 1S 0.03714 0.01926 0.00745 -0.01800 -0.01292 6 1PX 0.10495 -0.12798 0.06645 -0.09931 -0.21287 7 1PY 0.16766 -0.07349 0.08991 -0.13138 -0.20339 8 1PZ 0.19766 -0.17018 0.11025 -0.16634 -0.32068 9 3 C 1S -0.03675 -0.00608 -0.01964 0.02241 0.00394 10 1PX 0.21843 -0.04976 0.06702 0.04082 0.27048 11 1PY 0.12260 -0.06290 0.04379 0.06112 0.24764 12 1PZ 0.21990 -0.12303 0.05740 0.12080 0.42299 13 4 C 1S -0.00316 0.00027 0.02098 -0.01365 0.00192 14 1PX -0.21936 0.08306 -0.06160 -0.05287 -0.21963 15 1PY -0.18661 0.06883 -0.01548 -0.06768 -0.17934 16 1PZ -0.32091 0.12276 -0.07519 -0.08667 -0.31802 17 5 H 1S 0.01241 0.00835 0.00327 -0.00745 -0.00489 18 6 C 1S -0.01499 -0.04680 0.05237 -0.00579 0.03461 19 1PX 0.01710 0.12567 -0.13316 0.00225 -0.09288 20 1PY 0.02855 0.05496 -0.04449 -0.03202 -0.06113 21 1PZ 0.02747 0.04900 -0.05049 -0.03667 -0.06762 22 7 C 1S -0.07962 -0.04868 0.17362 -0.08364 0.08310 23 1PX 0.15584 0.08165 -0.25905 0.13864 -0.11851 24 1PY 0.00488 0.00179 0.02942 0.01219 0.03631 25 1PZ 0.17850 0.07102 -0.30809 0.18393 -0.12800 26 8 H 1S -0.00692 -0.00567 -0.00923 0.00997 0.00405 27 9 C 1S -0.02827 0.01402 -0.03584 -0.06094 -0.03041 28 1PX 0.23265 0.33572 0.40184 -0.07865 -0.03270 29 1PY -0.00986 -0.08652 -0.05004 0.11510 0.06114 30 1PZ 0.09582 0.10614 0.15221 0.00199 -0.00435 31 10 C 1S -0.01877 0.01182 -0.01308 0.03424 0.02630 32 1PX -0.31056 -0.35892 -0.30674 0.11764 0.07875 33 1PY 0.07488 0.07086 0.07423 -0.03524 -0.02478 34 1PZ -0.06592 -0.13482 -0.09465 -0.03288 -0.03316 35 11 H 1S -0.01437 -0.01031 0.04217 0.01042 0.03198 36 12 H 1S -0.00588 -0.01198 0.00879 -0.02051 -0.00471 37 13 H 1S -0.00120 -0.00490 -0.00095 0.00129 -0.00136 38 14 H 1S 0.00505 0.00207 0.00514 -0.00377 0.00320 39 15 O 1S -0.03325 0.01178 0.09341 0.15876 -0.04909 40 1PX -0.14161 0.08079 0.09793 -0.11487 0.07361 41 1PY -0.07287 0.17379 0.15522 0.27586 -0.06047 42 1PZ -0.13111 -0.18172 0.23140 0.12888 -0.03709 43 16 S 1S 0.12000 -0.05620 -0.17075 -0.02727 -0.03872 44 1PX 0.37514 -0.18247 -0.29062 0.22586 -0.13340 45 1PY -0.14470 -0.27424 0.37528 0.50174 -0.20698 46 1PZ 0.14755 0.47248 -0.11950 0.40690 -0.11402 47 1D 0 0.03312 0.02552 -0.00649 -0.02082 0.03747 48 1D+1 0.00045 -0.11686 0.06161 -0.04060 0.02331 49 1D-1 -0.02377 -0.00663 0.10281 0.27882 -0.12175 50 1D+2 0.02108 -0.00276 -0.09246 -0.22006 0.05553 51 1D-2 0.05044 0.05667 -0.07557 -0.03030 0.03295 52 17 O 1S -0.00017 0.13145 -0.05958 -0.04614 -0.00672 53 1PX -0.00231 -0.07506 -0.02927 0.03234 -0.14364 54 1PY 0.07830 -0.22008 -0.10834 0.01325 -0.05480 55 1PZ -0.06159 0.15385 -0.08345 -0.17452 0.04156 56 18 H 1S -0.00327 -0.04308 0.01388 0.01804 -0.01168 57 19 H 1S -0.01584 0.05525 0.00139 -0.01791 0.02280 36 37 38 39 40 V V V V V Eigenvalues -- 0.11376 0.11655 0.12697 0.13547 0.13605 1 1 C 1S 0.05144 -0.04358 0.03100 -0.01006 -0.00693 2 1PX -0.07511 0.10344 0.01089 0.01420 -0.01956 3 1PY 0.04885 0.04962 -0.04219 0.04379 -0.01465 4 1PZ 0.04954 0.02027 0.05826 0.00162 0.07653 5 2 C 1S 0.10676 -0.01397 -0.16720 0.11644 0.24748 6 1PX -0.22296 -0.03953 0.14893 -0.15691 -0.22710 7 1PY 0.22698 0.04051 -0.40655 0.22575 -0.24282 8 1PZ -0.04331 -0.22524 0.06142 -0.10621 0.18511 9 3 C 1S 0.15736 0.00980 -0.08583 -0.17912 -0.12933 10 1PX -0.31866 0.18039 0.02216 0.33978 -0.20883 11 1PY 0.11817 0.09439 -0.11979 -0.01864 -0.19418 12 1PZ 0.09898 -0.08339 0.03657 -0.15991 0.36878 13 4 C 1S 0.04348 0.00427 -0.01602 0.02917 -0.00574 14 1PX -0.05251 -0.00948 0.02876 0.01270 -0.05692 15 1PY 0.07612 0.00021 -0.03852 0.02185 -0.06980 16 1PZ 0.01622 -0.04702 0.01234 -0.05221 0.02367 17 5 H 1S 0.08588 0.02852 -0.13689 0.07014 -0.01492 18 6 C 1S -0.04513 -0.23260 0.40810 0.06817 -0.10993 19 1PX -0.21254 0.52656 0.17960 -0.31075 0.10422 20 1PY 0.35655 0.25476 -0.18683 0.31360 0.13159 21 1PZ 0.21339 0.15309 0.40114 0.27907 0.16763 22 7 C 1S -0.01265 0.09241 0.16594 0.08357 -0.17129 23 1PX -0.27337 0.06942 0.08633 0.29938 -0.19376 24 1PY 0.35616 0.04596 0.17876 -0.21840 -0.31187 25 1PZ 0.24571 -0.08281 0.03661 -0.20858 -0.01114 26 8 H 1S 0.09090 -0.04324 -0.02492 -0.10363 0.09412 27 9 C 1S -0.12845 -0.00352 -0.11272 0.07632 0.15424 28 1PX 0.03743 0.07483 0.00142 -0.11511 -0.00835 29 1PY 0.26919 0.08199 0.15627 -0.16789 -0.34473 30 1PZ 0.14221 -0.00430 0.13670 -0.02949 -0.02443 31 10 C 1S -0.08446 0.01674 -0.18041 -0.16229 -0.01565 32 1PX -0.01925 -0.08731 -0.14994 -0.00923 -0.09669 33 1PY 0.09838 0.06142 0.10887 0.05063 -0.04210 34 1PZ 0.20729 -0.10531 0.33902 0.35678 0.10245 35 11 H 1S -0.10842 0.02674 -0.09711 -0.05631 -0.06400 36 12 H 1S -0.12823 -0.07976 -0.00547 0.01722 0.06748 37 13 H 1S -0.04500 -0.04380 0.08818 -0.04284 0.11395 38 14 H 1S -0.03738 0.05140 -0.01307 0.05814 -0.14432 39 15 O 1S -0.00762 -0.00614 -0.00473 0.01853 0.00588 40 1PX 0.00441 -0.00558 0.00373 -0.00186 -0.02459 41 1PY -0.02332 -0.06970 -0.01807 0.04220 -0.01345 42 1PZ 0.01338 0.06808 0.01598 0.00431 0.02531 43 16 S 1S 0.00580 0.05719 0.00909 -0.01852 0.01758 44 1PX 0.00971 0.00607 -0.00579 -0.03220 0.03628 45 1PY -0.01551 0.12860 -0.00341 0.03401 0.07954 46 1PZ -0.03432 -0.19562 -0.03085 0.06360 -0.04812 47 1D 0 0.04724 -0.04748 0.01918 -0.02865 0.00352 48 1D+1 -0.01004 0.12031 0.04403 -0.02973 0.03275 49 1D-1 0.01390 0.12366 0.02702 0.00319 0.04871 50 1D+2 0.02206 0.11399 0.04008 -0.00245 0.01195 51 1D-2 0.02794 -0.09000 -0.02315 -0.02419 -0.07232 52 17 O 1S 0.00308 0.11391 0.02643 -0.01248 0.03414 53 1PX 0.05657 0.41922 0.00032 -0.01676 0.15676 54 1PY -0.03898 0.16234 0.03853 -0.08543 0.04804 55 1PZ -0.02068 0.17413 -0.04092 -0.07043 0.03665 56 18 H 1S -0.01251 0.08998 -0.00483 0.04328 -0.19312 57 19 H 1S -0.01204 -0.11756 0.01502 0.00927 0.09012 41 42 43 44 45 V V V V V Eigenvalues -- 0.14834 0.18333 0.18881 0.20156 0.20266 1 1 C 1S 0.06979 -0.01047 0.09770 0.09243 -0.16268 2 1PX -0.02001 -0.00674 -0.17943 -0.20202 0.36715 3 1PY 0.05367 0.02122 0.01172 0.01215 -0.10821 4 1PZ 0.00261 -0.00782 0.11796 0.13039 -0.17351 5 2 C 1S -0.33709 -0.02967 -0.16523 -0.13313 0.28909 6 1PX 0.16757 0.00955 -0.12672 -0.17980 0.27622 7 1PY 0.12130 0.06559 -0.00573 -0.01062 -0.08454 8 1PZ -0.23704 -0.04432 0.07084 0.11742 -0.14845 9 3 C 1S 0.41270 -0.02615 -0.04389 0.01026 -0.20203 10 1PX -0.03235 0.02702 -0.08782 0.02065 -0.19393 11 1PY 0.31271 0.05796 0.08742 -0.06043 0.21172 12 1PZ -0.08511 -0.06922 0.02469 0.00486 0.02131 13 4 C 1S -0.07983 0.03262 0.02679 -0.01797 0.13254 14 1PX 0.01920 0.00044 -0.07261 0.01609 -0.20628 15 1PY -0.04173 0.05742 0.09904 -0.04684 0.25376 16 1PZ -0.02227 -0.02933 -0.01523 0.02319 -0.01615 17 5 H 1S 0.00531 0.03764 0.02827 0.04662 -0.17584 18 6 C 1S 0.18901 -0.29182 -0.11816 0.14598 0.07581 19 1PX 0.08500 -0.05355 -0.03167 0.11227 0.01405 20 1PY -0.04422 -0.21987 -0.14654 0.19466 0.10061 21 1PZ 0.12141 0.13889 0.20016 -0.12670 -0.03937 22 7 C 1S -0.26962 0.11253 -0.34001 -0.00441 -0.13820 23 1PX -0.26738 0.03132 0.05486 0.01729 0.01552 24 1PY -0.21696 0.05325 0.16870 0.05695 0.10516 25 1PZ 0.03800 0.07381 -0.21576 -0.00234 -0.12221 26 8 H 1S 0.03573 -0.03185 0.06916 -0.00673 0.15670 27 9 C 1S 0.11874 -0.40276 0.05565 -0.38217 -0.08693 28 1PX -0.02881 -0.13598 0.09290 0.02050 -0.05624 29 1PY -0.32848 -0.18471 -0.00207 -0.17290 -0.11220 30 1PZ 0.02973 0.23827 -0.22750 -0.17558 0.10043 31 10 C 1S -0.03779 0.31212 -0.24013 0.09565 0.03590 32 1PX -0.11051 -0.12802 0.01336 -0.10019 -0.06237 33 1PY -0.06597 -0.33130 0.02520 -0.15899 -0.16665 34 1PZ 0.18145 0.16316 -0.07590 0.17968 0.09551 35 11 H 1S -0.10503 0.09970 0.17506 0.45351 -0.02188 36 12 H 1S 0.10960 0.03680 0.18619 0.04814 0.11301 37 13 H 1S -0.12332 -0.03247 0.03654 0.07064 -0.00398 38 14 H 1S 0.09197 0.04461 0.00448 -0.02642 -0.02507 39 15 O 1S 0.00343 -0.00170 -0.00405 -0.00808 -0.00321 40 1PX -0.02293 -0.00613 -0.01984 0.07465 0.01930 41 1PY -0.00002 -0.01691 -0.00817 -0.00411 0.01408 42 1PZ 0.00027 0.02446 -0.00643 -0.04440 -0.04851 43 16 S 1S 0.00444 0.00449 0.00035 0.02000 0.00558 44 1PX 0.04130 0.00287 0.02211 -0.02458 0.00004 45 1PY 0.02753 0.00320 -0.01328 -0.00084 -0.00051 46 1PZ 0.00286 -0.02136 0.00917 -0.00368 0.00808 47 1D 0 0.02092 0.02866 -0.07600 -0.07256 -0.18694 48 1D+1 -0.02226 0.05825 -0.04445 0.08850 -0.06410 49 1D-1 -0.00408 0.07655 0.08178 -0.06978 -0.06676 50 1D+2 -0.03456 0.09217 0.09982 -0.19864 -0.10294 51 1D-2 -0.03793 -0.05909 -0.02265 0.31652 0.14803 52 17 O 1S 0.00357 0.00699 0.00643 0.00234 -0.00500 53 1PX 0.00460 0.03195 0.01072 0.03803 0.01869 54 1PY 0.02255 0.02335 0.02459 0.01920 0.01347 55 1PZ -0.02199 0.02156 -0.01695 -0.02816 -0.03606 56 18 H 1S -0.06116 -0.09974 0.52422 0.03448 0.22875 57 19 H 1S -0.08648 0.47504 0.29954 -0.31733 -0.13554 46 47 48 49 50 V V V V V Eigenvalues -- 0.20384 0.20428 0.20695 0.20981 0.21184 1 1 C 1S 0.11125 -0.03572 0.02661 -0.00202 0.00283 2 1PX -0.25753 0.14513 -0.04194 -0.04754 -0.07081 3 1PY -0.06219 -0.01503 -0.03445 -0.00079 0.30767 4 1PZ 0.20544 -0.08587 0.05182 0.03052 -0.13430 5 2 C 1S -0.22205 0.08435 -0.08096 -0.00169 -0.00157 6 1PX -0.19183 0.11681 -0.01583 -0.04556 -0.01029 7 1PY -0.02104 -0.01452 -0.00324 -0.00679 -0.06626 8 1PZ 0.15236 -0.07752 0.00262 0.04148 0.03290 9 3 C 1S -0.25974 -0.04883 -0.21367 -0.07020 -0.01199 10 1PX -0.06791 -0.05806 -0.09541 -0.01793 0.05495 11 1PY 0.24272 0.10009 0.26631 0.01616 -0.05938 12 1PZ -0.07666 -0.02575 -0.10747 -0.01991 -0.00243 13 4 C 1S 0.15232 0.05694 0.13127 0.02435 -0.01099 14 1PX -0.10284 -0.05488 -0.08897 -0.03051 -0.04921 15 1PY 0.31192 0.09268 0.32544 0.05578 -0.06154 16 1PZ -0.12402 -0.01574 -0.12504 -0.00418 0.06870 17 5 H 1S -0.00639 -0.06433 -0.03120 0.02331 0.28178 18 6 C 1S 0.05862 0.06456 -0.06144 0.08656 -0.01789 19 1PX 0.09660 -0.04546 0.00209 0.02172 0.03630 20 1PY 0.02946 0.02235 -0.08459 0.13128 0.01176 21 1PZ -0.14992 0.06663 0.12142 -0.15952 0.04080 22 7 C 1S 0.08589 0.10660 0.10760 -0.02288 0.17104 23 1PX 0.00494 -0.08747 -0.00310 0.09772 -0.03726 24 1PY -0.04775 -0.09804 -0.20455 0.03576 0.01182 25 1PZ -0.01956 0.15760 0.16238 0.02006 0.05441 26 8 H 1S -0.00658 0.02708 0.00484 0.01780 0.04864 27 9 C 1S 0.02903 -0.16856 0.12184 -0.01300 0.01036 28 1PX -0.06951 0.13866 0.05862 -0.05209 0.01876 29 1PY -0.02158 0.03202 0.10537 0.03715 0.17072 30 1PZ 0.16787 -0.40650 -0.13372 0.12578 0.05895 31 10 C 1S 0.12965 -0.16081 -0.17499 -0.13651 -0.27343 32 1PX -0.01086 0.01447 0.04270 -0.04203 -0.02964 33 1PY -0.02662 0.07029 0.07210 -0.33397 -0.29014 34 1PZ -0.00428 0.03098 -0.10048 -0.05580 -0.11713 35 11 H 1S -0.16906 0.48509 0.02389 -0.11164 -0.07237 36 12 H 1S -0.06920 0.04959 0.07997 0.40541 0.46880 37 13 H 1S 0.16591 -0.05469 0.04360 0.04015 -0.27068 38 14 H 1S 0.13056 0.01217 0.16470 0.00482 -0.08713 39 15 O 1S 0.00698 0.00728 -0.00750 0.00936 -0.00355 40 1PX -0.09499 -0.10763 0.11296 0.00281 -0.01440 41 1PY 0.03877 0.00563 -0.02762 -0.03409 0.02736 42 1PZ -0.02464 0.04452 -0.01322 0.12923 -0.07129 43 16 S 1S -0.02119 -0.02361 0.03664 -0.02046 0.00606 44 1PX 0.03077 0.04211 -0.03923 -0.01590 0.00463 45 1PY -0.00332 -0.01144 0.02190 -0.01501 0.00549 46 1PZ 0.00763 -0.00079 -0.00607 0.02292 -0.01901 47 1D 0 -0.25710 0.09165 0.13744 0.58123 -0.38265 48 1D+1 -0.28750 -0.26265 0.37266 0.13291 -0.11086 49 1D-1 -0.07756 0.03771 -0.01996 0.23708 -0.14492 50 1D+2 0.09294 0.20574 -0.24831 0.28792 -0.12224 51 1D-2 -0.30974 -0.38863 0.35111 -0.06926 -0.02367 52 17 O 1S 0.00325 0.00304 0.00024 0.01261 -0.00109 53 1PX -0.02194 -0.04367 0.05762 -0.08082 0.05079 54 1PY 0.00793 -0.02830 0.02249 -0.07305 0.03198 55 1PZ 0.02468 0.02775 -0.02984 0.07227 -0.03308 56 18 H 1S -0.07753 -0.25194 -0.28161 0.05450 -0.14488 57 19 H 1S -0.16370 -0.00428 0.14553 -0.21577 0.01019 51 52 53 54 55 V V V V V Eigenvalues -- 0.21349 0.22116 0.22384 0.22818 0.23225 1 1 C 1S -0.03010 -0.42380 -0.33699 -0.01480 0.03884 2 1PX -0.11672 -0.12961 -0.07396 -0.00919 0.03590 3 1PY 0.39888 -0.16201 0.16437 -0.00629 -0.01533 4 1PZ -0.16648 0.19317 -0.04317 0.00902 -0.02041 5 2 C 1S -0.04337 -0.01990 0.13368 -0.01705 0.03108 6 1PX 0.04493 0.10838 0.11166 0.01263 -0.00394 7 1PY -0.15133 0.09994 -0.11247 0.00821 0.00748 8 1PZ 0.07277 -0.13673 -0.01151 -0.00848 0.01481 9 3 C 1S -0.15730 0.09451 0.00550 0.00625 0.03272 10 1PX -0.00830 0.13277 -0.11153 0.02726 -0.01524 11 1PY 0.08055 0.00209 -0.10545 0.01678 -0.04674 12 1PZ -0.04375 -0.09564 0.13941 -0.01279 0.03189 13 4 C 1S -0.00104 -0.18435 -0.23603 -0.00232 -0.13976 14 1PX -0.29492 -0.25607 0.27312 -0.02583 0.00874 15 1PY 0.11060 -0.05023 0.18894 -0.00789 0.04841 16 1PZ 0.13705 0.20844 -0.29204 0.01752 -0.03135 17 5 H 1S 0.38093 0.20918 0.38801 0.00819 -0.05946 18 6 C 1S 0.09311 -0.01584 0.03790 0.01963 0.07522 19 1PX 0.04083 -0.03144 0.00595 -0.02054 -0.07350 20 1PY -0.07074 -0.01595 0.00037 -0.02658 0.03619 21 1PZ -0.03656 0.04195 0.00763 -0.00622 -0.07697 22 7 C 1S -0.03987 0.07004 -0.06563 0.07634 -0.05986 23 1PX 0.08186 0.01263 -0.04284 -0.06457 0.00947 24 1PY -0.03777 -0.01439 0.04774 -0.09736 -0.00103 25 1PZ -0.04238 0.02432 -0.02545 0.01946 0.09696 26 8 H 1S 0.31387 0.38550 -0.14424 0.02464 0.09188 27 9 C 1S 0.00260 0.00077 -0.01589 0.03749 -0.01603 28 1PX -0.02299 0.00772 0.00855 0.01428 -0.00062 29 1PY -0.09039 0.04282 -0.02638 0.00621 -0.00864 30 1PZ -0.01506 -0.00795 -0.01488 -0.00689 -0.03254 31 10 C 1S 0.17276 -0.04801 0.00819 -0.00703 0.00075 32 1PX 0.01306 0.00481 -0.00796 0.01028 0.00965 33 1PY 0.19204 -0.01842 0.01201 0.03182 -0.00166 34 1PZ 0.07602 -0.01258 0.02715 -0.01218 0.01429 35 11 H 1S 0.01815 0.00237 0.02537 -0.01517 0.03245 36 12 H 1S -0.29844 0.04912 -0.01798 -0.01872 -0.00093 37 13 H 1S -0.30839 0.53189 0.12063 0.02071 -0.03263 38 14 H 1S -0.13578 -0.11553 0.54727 -0.01855 0.14061 39 15 O 1S 0.00298 0.00005 -0.00126 0.00511 0.00483 40 1PX 0.00824 -0.00497 -0.00568 0.05633 0.01965 41 1PY -0.00912 0.00576 -0.00476 -0.01624 0.03804 42 1PZ 0.03426 -0.01031 0.00341 0.05710 -0.03456 43 16 S 1S -0.00436 0.00028 -0.00023 -0.00520 -0.01852 44 1PX -0.00693 -0.00198 0.00719 0.00419 -0.00567 45 1PY -0.00488 -0.00054 0.00229 0.03606 -0.06208 46 1PZ 0.01786 -0.00047 -0.00940 -0.03308 0.10411 47 1D 0 0.18384 -0.03956 0.03561 -0.24145 -0.47448 48 1D+1 0.09427 0.02493 -0.09591 -0.30089 0.66804 49 1D-1 0.06518 -0.04294 0.00242 0.42814 0.16368 50 1D+2 0.06201 -0.03932 -0.00562 0.52126 0.30892 51 1D-2 -0.00723 -0.05242 0.03294 0.57919 -0.22655 52 17 O 1S 0.00288 -0.00184 -0.00283 -0.01497 0.01351 53 1PX -0.04295 0.00415 0.00091 -0.05272 -0.11994 54 1PY -0.01530 -0.00492 0.01147 0.04933 -0.13491 55 1PZ 0.01758 -0.00513 -0.00629 -0.05032 0.00893 56 18 H 1S 0.04974 -0.06091 0.05156 -0.11758 -0.01429 57 19 H 1S -0.03935 0.02750 -0.02795 -0.00070 -0.06934 56 57 V V Eigenvalues -- 0.23516 0.26766 1 1 C 1S -0.27151 0.00066 2 1PX -0.08484 -0.00028 3 1PY 0.06364 0.00002 4 1PZ 0.02235 -0.00079 5 2 C 1S 0.01060 0.00210 6 1PX 0.12361 -0.00008 7 1PY -0.03502 0.00225 8 1PZ -0.06161 0.00324 9 3 C 1S -0.02697 -0.00654 10 1PX -0.12087 0.00980 11 1PY 0.17704 0.00119 12 1PZ -0.01596 -0.00063 13 4 C 1S 0.50626 0.00073 14 1PX 0.12839 -0.00314 15 1PY -0.15205 0.00044 16 1PZ -0.01058 0.00126 17 5 H 1S 0.29064 -0.00037 18 6 C 1S 0.05206 0.02746 19 1PX -0.00775 -0.03133 20 1PY -0.02088 0.00338 21 1PZ -0.00418 -0.02845 22 7 C 1S -0.07368 0.03947 23 1PX -0.02607 -0.02422 24 1PY -0.01270 -0.00178 25 1PZ 0.03220 -0.04143 26 8 H 1S -0.48819 0.00164 27 9 C 1S 0.00937 0.00224 28 1PX 0.00270 0.00189 29 1PY -0.02586 0.00382 30 1PZ -0.02667 0.01066 31 10 C 1S 0.00182 0.00401 32 1PX 0.00244 0.00171 33 1PY 0.02701 -0.00297 34 1PZ 0.01704 -0.00071 35 11 H 1S 0.01487 -0.00617 36 12 H 1S -0.02271 -0.00010 37 13 H 1S 0.16708 -0.00017 38 14 H 1S -0.36983 -0.00160 39 15 O 1S 0.00077 -0.13329 40 1PX 0.00633 0.00725 41 1PY 0.00607 -0.30370 42 1PZ -0.00687 -0.16194 43 16 S 1S -0.00298 0.06902 44 1PX 0.00294 -0.04001 45 1PY -0.01646 -0.22339 46 1PZ 0.02915 -0.10475 47 1D 0 -0.08881 -0.07342 48 1D+1 0.16737 -0.08603 49 1D-1 0.04620 0.71637 50 1D+2 0.06923 -0.47379 51 1D-2 -0.04501 -0.16835 52 17 O 1S 0.00293 0.01707 53 1PX -0.03528 -0.05638 54 1PY -0.03008 -0.08053 55 1PZ -0.00100 0.02616 56 18 H 1S 0.03154 -0.00675 57 19 H 1S -0.02540 -0.01385 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12114 2 1PX 0.05938 1.03337 3 1PY -0.00400 -0.02622 1.12298 4 1PZ -0.03474 0.00162 -0.05310 1.03419 5 2 C 1S 0.33601 -0.44938 0.03979 0.27509 1.10901 6 1PX 0.42312 -0.18717 0.22884 0.62857 -0.02338 7 1PY -0.04152 0.23186 0.29796 0.23898 0.01159 8 1PZ -0.25499 0.62799 0.24503 0.39213 0.00965 9 3 C 1S -0.01074 0.01530 0.02092 -0.01401 0.27933 10 1PX -0.00626 0.00000 -0.00118 -0.00429 0.17022 11 1PY -0.00718 0.01898 0.01631 -0.01532 0.31968 12 1PZ 0.00751 -0.00840 -0.00704 0.01443 -0.30162 13 4 C 1S -0.01604 -0.00651 0.01291 -0.00588 -0.01144 14 1PX -0.01395 -0.06996 -0.04117 -0.09128 -0.00694 15 1PY -0.00116 -0.04871 -0.05229 -0.07957 -0.02213 16 1PZ 0.00801 -0.08429 -0.08744 -0.13276 0.01899 17 5 H 1S 0.55401 0.47842 -0.64856 0.06801 -0.00581 18 6 C 1S -0.01916 0.01496 -0.03500 -0.00848 0.24066 19 1PX -0.00937 0.02502 0.00465 0.02003 0.27002 20 1PY 0.00343 -0.02290 0.02055 0.01747 -0.38200 21 1PZ 0.00856 0.00648 0.00011 0.00056 0.03250 22 7 C 1S 0.01759 -0.02142 -0.00257 0.01316 -0.01490 23 1PX 0.03194 -0.03645 0.00178 0.02574 -0.02662 24 1PY -0.00847 0.01067 -0.00050 -0.00941 0.00125 25 1PZ -0.01429 0.01360 -0.00001 -0.01163 0.01867 26 8 H 1S 0.00023 -0.00080 -0.00706 0.00786 -0.01609 27 9 C 1S 0.00347 -0.00720 -0.00150 0.00118 -0.01523 28 1PX 0.00581 -0.03095 -0.01320 -0.02446 -0.04213 29 1PY -0.00356 0.01016 0.00389 0.00615 0.01457 30 1PZ 0.00017 -0.00691 -0.00420 -0.01009 -0.00537 31 10 C 1S 0.01545 -0.03700 -0.01325 -0.02201 -0.01073 32 1PX -0.00212 -0.01094 -0.01942 -0.02773 0.00014 33 1PY -0.00804 0.01940 0.01074 0.01531 0.00929 34 1PZ -0.02546 0.05633 0.01611 0.02680 0.02199 35 11 H 1S 0.00388 -0.00720 -0.00210 -0.00276 0.00302 36 12 H 1S -0.00295 0.00905 0.00203 0.00507 0.02751 37 13 H 1S 0.55702 0.23298 0.58181 -0.51045 -0.00921 38 14 H 1S 0.00639 0.00329 -0.00365 0.00133 0.05397 39 15 O 1S -0.00077 0.00083 -0.00099 -0.00123 0.00330 40 1PX -0.00032 0.00935 0.00660 0.00975 0.01189 41 1PY -0.00111 0.00695 0.00300 0.00416 0.01181 42 1PZ -0.00376 -0.00184 -0.00774 -0.01155 0.00688 43 16 S 1S 0.00482 -0.00160 0.00585 0.01132 -0.00841 44 1PX 0.00287 -0.01166 -0.00285 -0.00202 -0.02590 45 1PY -0.00214 0.00031 -0.00510 -0.00408 0.00673 46 1PZ 0.00189 0.00287 0.00494 0.00549 0.00261 47 1D 0 -0.00069 0.00075 0.00016 -0.00062 -0.00215 48 1D+1 0.00044 -0.00253 -0.00232 -0.00224 -0.00089 49 1D-1 0.00013 0.00361 0.00230 0.00349 0.00549 50 1D+2 0.00327 0.00032 0.00517 0.00787 -0.00865 51 1D-2 -0.00003 -0.00094 0.00022 0.00023 -0.00892 52 17 O 1S 0.00488 0.00638 0.01181 0.01921 0.01043 53 1PX 0.01920 0.02870 0.04972 0.08580 -0.04712 54 1PY -0.00079 -0.01006 -0.00994 -0.01815 0.05060 55 1PZ 0.01147 0.01104 0.02398 0.03862 0.00138 56 18 H 1S -0.00522 0.00486 0.00043 -0.00582 0.03865 57 19 H 1S -0.00866 0.00726 0.00645 -0.00347 -0.01624 6 7 8 9 10 6 1PX 0.97876 7 1PY 0.00461 0.97781 8 1PZ 0.00791 0.00836 0.98164 9 3 C 1S -0.15957 -0.32455 0.30278 1.08586 10 1PX 0.04166 -0.17026 0.23270 0.00736 0.92587 11 1PY -0.13387 -0.22678 0.36678 0.00487 0.00829 12 1PZ 0.20931 0.38935 -0.13472 -0.00913 0.02572 13 4 C 1S 0.00224 0.01331 -0.00977 0.33658 0.22253 14 1PX 0.00410 0.00151 0.00149 -0.23751 0.20604 15 1PY 0.01787 0.02121 -0.02088 0.46157 0.46042 16 1PZ -0.00989 -0.00637 0.01790 -0.11412 0.23523 17 5 H 1S -0.00643 -0.01559 0.01043 -0.01685 -0.01093 18 6 C 1S -0.26286 0.34722 -0.04080 -0.00991 -0.01028 19 1PX -0.16390 0.38388 -0.01513 -0.02219 0.00596 20 1PY 0.37880 -0.40423 0.07556 0.01770 0.02705 21 1PZ -0.00482 0.05960 0.10858 -0.01003 -0.00619 22 7 C 1S 0.00565 0.01755 -0.01282 0.23761 -0.37899 23 1PX 0.01123 0.02783 -0.02919 0.41795 -0.47932 24 1PY -0.01110 0.00241 0.00613 -0.12939 0.20417 25 1PZ -0.00265 -0.03106 0.01407 -0.18724 0.29989 26 8 H 1S 0.00648 0.01908 -0.01537 -0.01016 0.01442 27 9 C 1S 0.00747 -0.00455 -0.00964 -0.00144 0.00040 28 1PX 0.04172 -0.05756 0.00610 0.00857 -0.00690 29 1PY -0.00602 0.01061 0.01346 -0.00096 -0.00743 30 1PZ 0.00966 -0.01543 0.00513 0.00770 -0.01643 31 10 C 1S 0.00986 -0.01214 0.00421 -0.01417 0.00389 32 1PX 0.00580 0.01784 0.02747 -0.04763 0.06443 33 1PY -0.01215 0.00638 -0.02310 0.02033 -0.02075 34 1PZ -0.02619 0.03259 -0.00107 -0.01162 0.03134 35 11 H 1S -0.00070 0.00183 0.00429 0.02521 -0.03737 36 12 H 1S -0.02898 0.03023 -0.00815 0.00664 -0.00372 37 13 H 1S -0.01598 0.01455 -0.00287 0.05440 0.03084 38 14 H 1S -0.02321 -0.05606 0.04920 -0.00770 -0.02321 39 15 O 1S -0.00319 0.00617 0.00054 -0.00443 0.00525 40 1PX -0.01241 0.01336 -0.00009 -0.01638 0.01439 41 1PY -0.00790 0.02312 0.00371 -0.01953 0.01815 42 1PZ -0.01015 0.00447 -0.00262 -0.00208 0.00339 43 16 S 1S 0.00362 -0.01234 -0.00263 0.01137 -0.00784 44 1PX 0.01866 -0.03117 -0.00372 0.01272 -0.02768 45 1PY -0.01818 0.00487 -0.01076 0.00020 0.00945 46 1PZ 0.01351 0.02419 0.01646 -0.01769 0.02783 47 1D 0 0.00504 0.00018 0.00386 -0.01342 0.01969 48 1D+1 0.00211 0.00821 -0.00120 0.00296 -0.01516 49 1D-1 -0.00303 0.01189 0.00185 -0.00761 0.01189 50 1D+2 0.00711 -0.01162 0.00074 0.01244 -0.02202 51 1D-2 0.00828 -0.00895 0.00070 -0.00565 0.01193 52 17 O 1S 0.00282 0.02816 0.01216 -0.00982 0.00930 53 1PX 0.02911 -0.05655 -0.00402 -0.01247 0.02205 54 1PY -0.02409 0.06301 0.00669 0.01484 -0.01880 55 1PZ 0.00466 0.00999 0.00420 -0.02377 0.01964 56 18 H 1S -0.01961 -0.03720 0.03233 0.00205 -0.00206 57 19 H 1S 0.02107 -0.02162 -0.00322 0.03596 0.02144 11 12 13 14 15 11 1PY 0.95255 12 1PZ 0.00381 0.94792 13 4 C 1S -0.42913 0.10632 1.12038 14 1PX 0.46210 0.23638 0.03177 1.10696 15 1PY -0.25960 0.39960 -0.05598 0.02081 1.04199 16 1PZ 0.40195 0.55720 0.01809 -0.05277 -0.01406 17 5 H 1S -0.01565 0.01684 0.00114 0.00579 0.00733 18 6 C 1S -0.01059 0.00854 0.01742 -0.01007 0.02090 19 1PX -0.02640 0.01753 0.02268 -0.00813 0.03494 20 1PY 0.01545 -0.02446 -0.02749 0.01522 -0.03103 21 1PZ -0.00188 0.00673 0.00432 -0.00114 0.00515 22 7 C 1S 0.11083 0.17440 -0.01576 0.03413 -0.00242 23 1PX 0.19902 0.32751 -0.01248 0.01575 -0.03719 24 1PY 0.03386 -0.07759 0.01699 -0.01376 0.00160 25 1PZ -0.05149 0.00439 -0.00674 -0.03370 -0.00754 26 8 H 1S 0.00903 -0.01956 0.55475 0.69514 -0.21381 27 9 C 1S 0.00249 0.00413 0.01427 -0.03192 -0.00492 28 1PX 0.03098 0.02136 -0.01022 0.00332 -0.02289 29 1PY -0.01129 -0.01337 -0.01855 0.04798 0.01442 30 1PZ -0.00241 -0.00036 -0.01299 0.01936 -0.00519 31 10 C 1S -0.01032 -0.00227 0.00208 -0.00439 0.00188 32 1PX -0.02663 -0.03699 0.01002 -0.02216 0.00486 33 1PY 0.01052 0.01100 -0.00279 0.00620 -0.00268 34 1PZ 0.00064 -0.00977 0.00242 -0.00692 0.00183 35 11 H 1S 0.00734 0.00778 -0.00294 0.01198 0.00280 36 12 H 1S 0.00630 0.00346 0.00372 -0.00584 0.00040 37 13 H 1S 0.05056 -0.05006 0.00571 0.00526 -0.00201 38 14 H 1S 0.00225 0.00922 0.55683 -0.32675 -0.52095 39 15 O 1S -0.00119 -0.00050 0.00124 0.00098 0.00423 40 1PX -0.00980 0.00006 -0.00322 -0.01031 -0.00863 41 1PY -0.01207 -0.01157 0.00503 0.00777 0.01782 42 1PZ 0.00133 -0.00083 -0.00521 -0.00970 -0.01580 43 16 S 1S 0.01250 0.01802 0.00323 0.00048 0.00476 44 1PX 0.00014 -0.03987 0.01260 0.04413 0.05188 45 1PY 0.01004 0.01234 -0.00123 -0.01267 -0.01333 46 1PZ -0.01023 0.00119 0.01595 0.02499 0.05229 47 1D 0 -0.00771 -0.00844 0.00480 0.00724 0.01571 48 1D+1 -0.00136 -0.00566 0.00365 0.00890 0.00991 49 1D-1 -0.00388 -0.00227 0.00457 -0.00024 0.00789 50 1D+2 0.00662 0.00181 -0.00182 0.00058 -0.00592 51 1D-2 -0.00142 -0.00455 0.00260 0.00438 0.00786 52 17 O 1S -0.00636 0.00234 0.00336 0.00053 0.00820 53 1PX 0.00068 0.01096 -0.00010 -0.00061 0.00092 54 1PY 0.00701 0.00999 0.00294 -0.00369 -0.00164 55 1PZ -0.01380 0.00197 0.00330 -0.00555 0.00473 56 18 H 1S -0.00591 0.01062 -0.01016 -0.00127 -0.01409 57 19 H 1S 0.03492 -0.03593 -0.00670 0.00296 -0.00810 16 17 18 19 20 16 1PZ 1.09084 17 5 H 1S -0.00626 0.83930 18 6 C 1S -0.01041 0.05585 1.10020 19 1PX -0.00094 0.04941 0.09153 0.81677 20 1PY 0.01203 -0.06352 0.06481 -0.02182 0.97644 21 1PZ 0.00103 0.00034 -0.01399 -0.08195 -0.07718 22 7 C 1S -0.00601 0.00498 -0.03820 0.02457 0.01276 23 1PX -0.02163 0.00505 0.01041 -0.07108 -0.00578 24 1PY -0.00455 -0.00048 -0.01904 0.01122 -0.02388 25 1PZ -0.02939 -0.00485 0.02172 -0.03965 -0.02516 26 8 H 1S -0.35134 0.03325 0.00485 0.00095 -0.00723 27 9 C 1S -0.03549 -0.00121 0.00155 -0.00326 0.00269 28 1PX -0.01524 -0.01192 -0.01792 0.01595 0.01593 29 1PY 0.05989 0.00267 0.00451 0.00124 -0.00099 30 1PZ 0.01628 -0.00299 0.00184 0.01247 0.02565 31 10 C 1S -0.00534 -0.00674 0.23391 -0.10704 0.15108 32 1PX -0.01387 0.00128 0.08749 0.12905 0.05670 33 1PY 0.00473 0.00455 -0.15139 0.03965 0.00010 34 1PZ -0.00459 0.01276 -0.41276 0.18860 -0.24436 35 11 H 1S 0.01221 -0.00037 0.04393 -0.01327 0.02702 36 12 H 1S -0.00641 0.00679 -0.02252 0.01323 -0.00184 37 13 H 1S -0.00141 0.00361 -0.02087 -0.01545 0.02244 38 14 H 1S 0.52359 -0.00226 -0.00750 -0.00851 0.01231 39 15 O 1S 0.00335 0.00117 0.00094 0.00194 -0.00103 40 1PX -0.01503 0.00252 0.00189 -0.03649 -0.01848 41 1PY 0.01720 0.00302 -0.00002 -0.02366 -0.01248 42 1PZ -0.01746 0.00288 -0.01170 0.05183 0.02180 43 16 S 1S 0.00272 -0.00252 0.04105 -0.07615 -0.02246 44 1PX 0.07100 -0.00535 0.00557 0.05049 0.03883 45 1PY -0.01779 0.00362 0.03731 -0.00761 0.00374 46 1PZ 0.05334 -0.00036 -0.01320 -0.04216 -0.03481 47 1D 0 0.01664 -0.00066 -0.01048 0.01556 0.00463 48 1D+1 0.01256 0.00097 -0.00699 0.01102 0.00875 49 1D-1 0.00599 0.00128 0.00613 -0.03278 -0.01842 50 1D+2 -0.00355 -0.00265 0.00749 -0.03391 -0.01892 51 1D-2 0.00992 -0.00186 0.00236 0.01102 0.00570 52 17 O 1S 0.00391 0.00081 0.07378 -0.24936 -0.09543 53 1PX 0.00101 -0.01421 0.32771 -0.54995 -0.28048 54 1PY -0.00552 0.00891 0.08642 -0.19624 0.07681 55 1PZ -0.00484 -0.00330 0.17575 -0.36422 -0.12164 56 18 H 1S 0.00087 -0.00231 0.01372 -0.00247 -0.00161 57 19 H 1S 0.00496 0.00194 0.55243 0.26384 0.56390 21 22 23 24 25 21 1PZ 0.95004 22 7 C 1S -0.00722 1.13437 23 1PX -0.02722 -0.06420 1.08968 24 1PY -0.02839 -0.03833 0.01682 1.06054 25 1PZ -0.04283 -0.01729 0.02613 -0.05199 1.13006 26 8 H 1S 0.00048 0.05277 0.07242 -0.02991 -0.02768 27 9 C 1S -0.00649 0.23651 0.03779 0.43481 0.17218 28 1PX -0.00474 -0.04816 0.18124 -0.07780 0.03911 29 1PY -0.02134 -0.41055 -0.07635 -0.59013 -0.29138 30 1PZ 0.02002 -0.17202 0.02277 -0.25343 0.00304 31 10 C 1S 0.42370 -0.00257 -0.00259 -0.01091 0.00670 32 1PX 0.19622 0.01457 -0.04846 0.03250 -0.02853 33 1PY -0.22199 0.00966 0.01031 0.02192 0.02242 34 1PZ -0.56585 0.00293 -0.02162 -0.01311 0.00016 35 11 H 1S 0.07543 -0.01810 -0.00108 -0.02729 -0.01695 36 12 H 1S -0.01859 0.04376 0.00872 0.07460 0.02999 37 13 H 1S -0.00192 -0.00842 -0.01351 0.00257 0.00874 38 14 H 1S -0.00228 -0.01969 -0.02395 0.00881 0.01033 39 15 O 1S 0.00244 0.00808 -0.01210 0.01691 -0.00246 40 1PX -0.01055 -0.09588 0.10911 -0.01775 0.15973 41 1PY 0.00434 0.02850 -0.03964 0.01684 -0.00677 42 1PZ 0.01644 -0.09201 0.12044 0.00550 0.12918 43 16 S 1S -0.04562 0.06621 -0.10733 0.01140 -0.14578 44 1PX 0.01303 0.26116 -0.28322 0.03794 -0.44873 45 1PY -0.01966 -0.05905 0.09042 0.07789 0.10555 46 1PZ 0.00332 0.26285 -0.36915 0.03971 -0.35064 47 1D 0 0.00609 0.06095 -0.10870 0.00652 -0.07621 48 1D+1 0.00549 0.08323 -0.09431 0.01849 -0.13974 49 1D-1 -0.01012 0.01317 -0.01946 0.04939 -0.02013 50 1D+2 -0.01120 0.02200 -0.01033 -0.00503 -0.05657 51 1D-2 0.00336 0.02223 -0.03618 0.02202 -0.03620 52 17 O 1S -0.10656 0.01394 -0.03406 -0.00739 -0.01845 53 1PX -0.30240 -0.01370 0.01271 0.01008 0.00834 54 1PY -0.06392 0.02380 -0.02823 0.01493 -0.06253 55 1PZ -0.01425 -0.02151 0.02009 -0.00527 0.04562 56 18 H 1S 0.00418 0.53717 -0.28794 -0.54118 0.53654 57 19 H 1S -0.50941 0.01299 -0.00003 0.00511 0.00084 26 27 28 29 30 26 8 H 1S 0.83723 27 9 C 1S -0.00349 1.10955 28 1PX 0.00616 -0.02598 0.99175 29 1PY 0.00401 0.01525 -0.00318 0.94888 30 1PZ 0.00533 0.07203 -0.02383 0.00445 1.04550 31 10 C 1S -0.00112 0.31989 0.18810 0.34988 -0.31510 32 1PX -0.01528 -0.18693 0.74476 -0.34196 0.40960 33 1PY 0.00459 -0.34640 -0.33921 -0.18564 0.24515 34 1PZ -0.00463 0.32013 0.41140 0.29144 -0.08273 35 11 H 1S 0.00587 0.58185 -0.22767 0.13322 0.74385 36 12 H 1S 0.00061 -0.01641 -0.00952 -0.00247 0.01246 37 13 H 1S -0.00187 -0.00126 0.00433 0.00060 0.00193 38 14 H 1S 0.00719 0.00224 0.00004 -0.00302 -0.00237 39 15 O 1S -0.00096 0.00987 -0.01046 -0.01018 -0.01196 40 1PX 0.00017 0.00090 0.02430 -0.01648 0.00773 41 1PY -0.00483 0.01763 -0.01569 -0.02162 -0.01707 42 1PZ 0.00146 0.02406 -0.01198 -0.02944 -0.02281 43 16 S 1S 0.00182 -0.00781 0.03394 0.00068 0.01809 44 1PX -0.00350 0.00677 -0.02673 0.01770 -0.00819 45 1PY 0.00024 0.02455 -0.02321 -0.02535 -0.03910 46 1PZ -0.00854 0.00844 -0.01308 -0.00582 -0.00472 47 1D 0 -0.00427 -0.00104 -0.01367 0.00182 -0.00258 48 1D+1 0.00067 -0.00004 -0.01452 0.00365 -0.00833 49 1D-1 -0.00320 0.01750 -0.01074 -0.02716 -0.01853 50 1D+2 0.00314 -0.00967 0.01267 0.00736 0.01354 51 1D-2 -0.00281 0.00532 -0.00568 -0.00621 -0.00685 52 17 O 1S -0.00167 -0.00547 0.01824 -0.00302 0.01284 53 1PX -0.00322 -0.00498 0.07082 -0.02514 0.03170 54 1PY 0.00366 -0.00099 0.03242 0.00207 0.01097 55 1PZ -0.00332 -0.02476 0.07902 -0.00350 0.04030 56 18 H 1S 0.00721 -0.00379 0.00383 -0.00282 0.00489 57 19 H 1S -0.00337 0.03602 0.02280 0.02905 -0.02834 31 32 33 34 35 31 10 C 1S 1.12911 32 1PX 0.01868 1.03393 33 1PY 0.06716 0.00357 1.07395 34 1PZ -0.01081 0.01145 0.01820 1.01315 35 11 H 1S -0.01598 0.01191 0.01501 -0.01281 0.85033 36 12 H 1S 0.58245 0.10945 0.76103 0.16553 -0.00795 37 13 H 1S 0.00380 0.00149 -0.00344 -0.00533 0.00020 38 14 H 1S -0.00086 0.00532 -0.00097 0.00250 -0.00204 39 15 O 1S -0.00217 -0.00834 0.00248 0.00432 -0.00314 40 1PX 0.00442 -0.04122 0.00755 -0.01506 -0.01207 41 1PY -0.00398 -0.00542 0.00440 0.01426 -0.00575 42 1PZ 0.00007 -0.05612 0.00954 -0.01321 -0.01722 43 16 S 1S 0.00045 0.01198 -0.00370 -0.00239 0.01434 44 1PX -0.01454 0.08352 -0.01256 0.03380 0.02805 45 1PY -0.00786 -0.07299 0.01261 -0.00027 -0.01575 46 1PZ -0.00568 0.08166 -0.00875 0.03644 0.02216 47 1D 0 0.00566 0.02722 -0.00655 -0.00349 0.00560 48 1D+1 -0.00533 0.02234 -0.00239 0.01021 0.00498 49 1D-1 -0.00424 -0.00526 0.00621 0.00715 -0.00601 50 1D+2 0.00889 0.02243 -0.00642 -0.01297 0.00854 51 1D-2 -0.00643 0.01053 0.00080 0.01041 0.00007 52 17 O 1S 0.00866 0.03898 -0.00576 -0.00549 0.00620 53 1PX 0.01607 0.00710 0.00592 -0.01478 0.00415 54 1PY -0.03117 -0.01100 0.00899 0.03917 -0.00087 55 1PZ -0.06326 -0.03382 0.03048 0.07993 -0.00244 56 18 H 1S 0.03753 -0.02534 -0.03151 0.02643 -0.01278 57 19 H 1S -0.01965 -0.00912 0.01160 0.02688 -0.01429 36 37 38 39 40 36 12 H 1S 0.83581 37 13 H 1S -0.00255 0.84308 38 14 H 1S -0.00004 0.00691 0.83919 39 15 O 1S 0.00255 -0.00037 0.00036 1.88301 40 1PX 0.00212 -0.00022 -0.00053 0.00486 1.73953 41 1PY 0.00601 -0.00095 -0.00005 -0.23639 -0.06440 42 1PZ 0.00030 -0.00065 0.00052 -0.13569 0.00843 43 16 S 1S 0.00474 0.00049 0.00012 0.07824 0.09547 44 1PX -0.00021 0.00065 0.00469 0.02302 0.42942 45 1PY 0.00771 -0.00135 -0.00009 -0.30728 0.09563 46 1PZ 0.01006 -0.00033 0.00162 -0.18190 -0.00553 47 1D 0 -0.00153 0.00037 0.00128 -0.01114 -0.01745 48 1D+1 0.00022 -0.00141 -0.00020 0.00048 -0.18205 49 1D-1 0.00731 -0.00056 0.00097 0.05279 -0.02078 50 1D+2 -0.00140 0.00088 -0.00053 -0.05340 0.05958 51 1D-2 0.00183 0.00068 0.00135 0.00340 -0.32976 52 17 O 1S 0.01037 -0.00015 -0.00077 0.01447 -0.06464 53 1PX 0.02732 0.00598 0.00086 -0.03210 -0.00113 54 1PY 0.00598 -0.00452 -0.00156 0.02758 0.16007 55 1PZ 0.03003 0.00146 -0.00118 0.05292 -0.12487 56 18 H 1S -0.00973 0.00852 0.01718 -0.00026 0.01668 57 19 H 1S -0.00729 0.01900 0.00924 0.00210 -0.02888 41 42 43 44 45 41 1PY 1.41154 42 1PZ -0.15232 1.61866 43 16 S 1S 0.20406 0.10863 1.85370 44 1PX 0.20925 0.05101 -0.28179 1.03404 45 1PY -0.43289 -0.55687 0.14098 -0.12050 0.76780 46 1PZ -0.58287 0.17658 0.10230 0.00624 -0.00760 47 1D 0 0.09366 -0.25916 0.00510 0.02895 0.01663 48 1D+1 0.05478 -0.06753 -0.04019 0.03670 -0.04931 49 1D-1 0.26126 -0.06769 -0.02974 0.01904 -0.12657 50 1D+2 -0.09382 -0.25054 0.07225 -0.06021 0.10658 51 1D-2 -0.00629 0.04596 -0.07038 0.04423 0.01142 52 17 O 1S -0.03691 0.08435 0.00609 0.13862 0.15357 53 1PX -0.01480 -0.07182 -0.06734 -0.02281 -0.27312 54 1PY 0.18963 -0.06952 -0.15454 -0.40265 -0.18301 55 1PZ 0.00909 0.10325 0.03070 0.31174 0.32239 56 18 H 1S 0.01325 -0.01416 -0.00069 -0.03151 -0.02449 57 19 H 1S -0.02288 0.02358 0.01532 0.07021 0.05177 46 47 48 49 50 46 1PZ 0.80303 47 1D 0 0.01682 0.06492 48 1D+1 0.07989 0.02996 0.05168 49 1D-1 -0.07380 0.02663 0.02398 0.06998 50 1D+2 0.07600 0.04732 0.00164 -0.01428 0.08323 51 1D-2 -0.03283 -0.01330 0.02970 -0.00945 -0.03487 52 17 O 1S -0.13758 -0.00792 -0.00174 -0.03887 -0.04093 53 1PX 0.14138 0.03645 -0.01002 0.04690 0.13552 54 1PY 0.36193 0.02597 0.08874 0.15138 -0.02777 55 1PZ -0.06129 -0.13146 0.00163 -0.00266 -0.15049 56 18 H 1S 0.01815 0.01337 -0.01554 -0.02342 -0.01250 57 19 H 1S -0.05244 -0.00841 0.00004 -0.01730 -0.01804 51 52 53 54 55 51 1D-2 0.09416 52 17 O 1S 0.03535 1.88040 53 1PX -0.02844 -0.11784 1.42555 54 1PY -0.15892 0.07164 -0.21879 1.61696 55 1PZ 0.15963 -0.17991 -0.14560 0.12674 1.64949 56 18 H 1S -0.00618 0.01126 -0.01000 -0.03391 0.03231 57 19 H 1S 0.02068 -0.01084 -0.01469 0.00434 -0.00395 56 57 56 18 H 1S 0.82108 57 19 H 1S 0.00806 0.85108 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12114 2 1PX 0.00000 1.03337 3 1PY 0.00000 0.00000 1.12298 4 1PZ 0.00000 0.00000 0.00000 1.03419 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10901 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97876 7 1PY 0.00000 0.97781 8 1PZ 0.00000 0.00000 0.98164 9 3 C 1S 0.00000 0.00000 0.00000 1.08586 10 1PX 0.00000 0.00000 0.00000 0.00000 0.92587 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.95255 12 1PZ 0.00000 0.94792 13 4 C 1S 0.00000 0.00000 1.12038 14 1PX 0.00000 0.00000 0.00000 1.10696 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04199 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.09084 17 5 H 1S 0.00000 0.83930 18 6 C 1S 0.00000 0.00000 1.10020 19 1PX 0.00000 0.00000 0.00000 0.81677 20 1PY 0.00000 0.00000 0.00000 0.00000 0.97644 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 0.95004 22 7 C 1S 0.00000 1.13437 23 1PX 0.00000 0.00000 1.08968 24 1PY 0.00000 0.00000 0.00000 1.06054 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.13006 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.83723 27 9 C 1S 0.00000 1.10955 28 1PX 0.00000 0.00000 0.99175 29 1PY 0.00000 0.00000 0.00000 0.94888 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.04550 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 10 C 1S 1.12911 32 1PX 0.00000 1.03393 33 1PY 0.00000 0.00000 1.07395 34 1PZ 0.00000 0.00000 0.00000 1.01315 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.85033 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.83581 37 13 H 1S 0.00000 0.84308 38 14 H 1S 0.00000 0.00000 0.83919 39 15 O 1S 0.00000 0.00000 0.00000 1.88301 40 1PX 0.00000 0.00000 0.00000 0.00000 1.73953 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.41154 42 1PZ 0.00000 1.61866 43 16 S 1S 0.00000 0.00000 1.85370 44 1PX 0.00000 0.00000 0.00000 1.03404 45 1PY 0.00000 0.00000 0.00000 0.00000 0.76780 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.80303 47 1D 0 0.00000 0.06492 48 1D+1 0.00000 0.00000 0.05168 49 1D-1 0.00000 0.00000 0.00000 0.06998 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.08323 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.09416 52 17 O 1S 0.00000 1.88040 53 1PX 0.00000 0.00000 1.42555 54 1PY 0.00000 0.00000 0.00000 1.61696 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.64949 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82108 57 19 H 1S 0.00000 0.85108 Gross orbital populations: 1 1 1 C 1S 1.12114 2 1PX 1.03337 3 1PY 1.12298 4 1PZ 1.03419 5 2 C 1S 1.10901 6 1PX 0.97876 7 1PY 0.97781 8 1PZ 0.98164 9 3 C 1S 1.08586 10 1PX 0.92587 11 1PY 0.95255 12 1PZ 0.94792 13 4 C 1S 1.12038 14 1PX 1.10696 15 1PY 1.04199 16 1PZ 1.09084 17 5 H 1S 0.83930 18 6 C 1S 1.10020 19 1PX 0.81677 20 1PY 0.97644 21 1PZ 0.95004 22 7 C 1S 1.13437 23 1PX 1.08968 24 1PY 1.06054 25 1PZ 1.13006 26 8 H 1S 0.83723 27 9 C 1S 1.10955 28 1PX 0.99175 29 1PY 0.94888 30 1PZ 1.04550 31 10 C 1S 1.12911 32 1PX 1.03393 33 1PY 1.07395 34 1PZ 1.01315 35 11 H 1S 0.85033 36 12 H 1S 0.83581 37 13 H 1S 0.84308 38 14 H 1S 0.83919 39 15 O 1S 1.88301 40 1PX 1.73953 41 1PY 1.41154 42 1PZ 1.61866 43 16 S 1S 1.85370 44 1PX 1.03404 45 1PY 0.76780 46 1PZ 0.80303 47 1D 0 0.06492 48 1D+1 0.05168 49 1D-1 0.06998 50 1D+2 0.08323 51 1D-2 0.09416 52 17 O 1S 1.88040 53 1PX 1.42555 54 1PY 1.61696 55 1PZ 1.64949 56 18 H 1S 0.82108 57 19 H 1S 0.85108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.311685 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047215 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912204 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.360173 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839299 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.843451 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 4.414651 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.837228 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.095675 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.250138 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850330 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835810 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.843084 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839186 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.652750 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.822558 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572398 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821082 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.851082 Mulliken charges: 1 1 C -0.311685 2 C -0.047215 3 C 0.087796 4 C -0.360173 5 H 0.160701 6 C 0.156549 7 C -0.414651 8 H 0.162772 9 C -0.095675 10 C -0.250138 11 H 0.149670 12 H 0.164190 13 H 0.156916 14 H 0.160814 15 O -0.652750 16 S 1.177442 17 O -0.572398 18 H 0.178918 19 H 0.148918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005932 2 C -0.047215 3 C 0.087796 4 C -0.036587 6 C 0.305466 7 C -0.235732 9 C 0.053995 10 C -0.085948 15 O -0.652750 16 S 1.177442 17 O -0.572398 APT charges: 1 1 C -0.393188 2 C -0.047001 3 C 0.177894 4 C -0.468903 5 H 0.170089 6 C 0.368534 7 C -0.547087 8 H 0.175474 9 C -0.051670 10 C -0.365426 11 H 0.173204 12 H 0.202665 13 H 0.202091 14 H 0.205955 15 O -0.714681 16 S 1.409569 17 O -0.772979 18 H 0.170801 19 H 0.104664 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021007 2 C -0.047001 3 C 0.177894 4 C -0.087473 6 C 0.473198 7 C -0.376286 9 C 0.121533 10 C -0.162761 15 O -0.714681 16 S 1.409569 17 O -0.772979 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7540 Y= 1.5142 Z= 3.5021 Tot= 3.8892 N-N= 3.528291718642D+02 E-N=-6.337303123644D+02 KE=-3.453675291287D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173099 -0.998836 2 O -1.112661 -0.981488 3 O -1.038920 -0.956348 4 O -1.012040 -1.001008 5 O -0.983468 -0.946007 6 O -0.903108 -0.878581 7 O -0.865722 -0.847372 8 O -0.798881 -0.728280 9 O -0.781774 -0.749474 10 O -0.711302 -0.715801 11 O -0.645864 -0.621761 12 O -0.637434 -0.550966 13 O -0.613040 -0.595424 14 O -0.597682 -0.544829 15 O -0.556911 -0.514847 16 O -0.547784 -0.455874 17 O -0.527841 -0.491469 18 O -0.519111 -0.510226 19 O -0.504808 -0.471565 20 O -0.494297 -0.421161 21 O -0.472664 -0.400651 22 O -0.467080 -0.398196 23 O -0.452903 -0.421663 24 O -0.433328 -0.421715 25 O -0.409202 -0.345621 26 O -0.397233 -0.289692 27 O -0.387878 -0.366412 28 O -0.360101 -0.364161 29 O -0.321864 -0.278952 30 V -0.008845 -0.212832 31 V -0.001726 -0.250417 32 V 0.017889 -0.189983 33 V 0.034456 -0.194863 34 V 0.041625 -0.142640 35 V 0.063330 -0.236782 36 V 0.113756 -0.216505 37 V 0.116546 -0.147301 38 V 0.126972 -0.230009 39 V 0.135475 -0.201795 40 V 0.136046 -0.215808 41 V 0.148343 -0.241086 42 V 0.183333 -0.237999 43 V 0.188809 -0.256911 44 V 0.201562 -0.213066 45 V 0.202662 -0.185791 46 V 0.203843 -0.173016 47 V 0.204279 -0.195060 48 V 0.206954 -0.169099 49 V 0.209811 -0.164178 50 V 0.211843 -0.215183 51 V 0.213487 -0.223874 52 V 0.221160 -0.246275 53 V 0.223843 -0.241908 54 V 0.228177 -0.129176 55 V 0.232250 -0.122752 56 V 0.235158 -0.246420 57 V 0.267657 -0.036075 Total kinetic energy from orbitals=-3.453675291287D+01 Exact polarizability: 89.133 7.443 110.085 -9.809 -12.806 79.856 Approx polarizability: 63.231 7.778 92.964 -9.987 -9.854 63.899 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 --- -1.8895 -1.5208 -0.2070 0.0869 0.1680 0.3459 Low frequencies --- 55.6321 111.1166 177.5226 Diagonal vibrational polarizability: 31.2426216 11.5877598 24.3990113 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 -- 55.6321 111.1166 177.5226 Red. masses -- 4.0848 6.3265 5.3457 Frc consts -- 0.0074 0.0460 0.0993 IR Inten -- 0.3180 4.3197 4.9750 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.16 0.23 0.09 0.06 0.02 0.11 0.06 0.18 2 6 0.06 0.04 0.03 0.07 0.00 0.00 -0.06 -0.07 -0.08 3 6 -0.01 -0.01 -0.06 0.10 -0.01 0.00 -0.03 -0.05 -0.03 4 6 -0.11 -0.10 -0.23 0.27 0.12 0.18 0.05 0.03 0.13 5 1 0.26 0.23 0.33 0.12 0.09 0.02 0.21 0.15 0.36 6 6 -0.01 -0.02 -0.06 0.02 -0.03 0.00 -0.08 -0.08 -0.13 7 6 0.04 0.02 0.00 0.02 -0.11 -0.09 -0.01 -0.01 -0.02 8 1 -0.16 -0.14 -0.30 0.37 0.24 0.31 0.07 0.03 0.17 9 6 0.03 0.04 -0.04 -0.02 -0.13 -0.02 0.16 0.00 -0.04 10 6 -0.02 0.03 -0.08 -0.04 -0.09 0.01 0.16 -0.04 -0.08 11 1 0.06 0.06 -0.03 -0.04 -0.17 -0.02 0.30 0.02 0.00 12 1 -0.04 0.04 -0.11 -0.07 -0.09 0.04 0.31 -0.06 -0.10 13 1 0.24 0.21 0.30 0.07 0.08 0.04 0.16 0.08 0.23 14 1 -0.16 -0.15 -0.30 0.33 0.13 0.22 0.11 0.10 0.24 15 8 -0.12 -0.05 0.12 -0.41 0.07 -0.02 0.09 0.12 -0.21 16 16 -0.02 0.00 0.05 -0.05 0.07 0.00 -0.09 -0.04 0.06 17 8 0.02 -0.09 -0.05 0.08 -0.07 -0.09 -0.22 0.07 0.09 18 1 0.07 0.04 0.04 0.03 -0.16 -0.14 0.00 0.04 0.04 19 1 -0.04 -0.03 -0.10 0.03 0.01 0.04 -0.11 -0.14 -0.21 4 5 6 A A A Frequencies -- 226.4208 293.3164 302.7678 Red. masses -- 7.0770 6.4113 3.2810 Frc consts -- 0.2138 0.3250 0.1772 IR Inten -- 14.5615 5.3019 5.5214 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.04 0.00 0.12 -0.12 -0.06 0.22 -0.09 2 6 -0.04 0.00 -0.08 0.10 0.08 0.04 -0.02 -0.03 0.01 3 6 -0.09 0.00 -0.11 0.03 0.10 0.04 0.00 -0.05 0.00 4 6 -0.01 0.09 0.09 -0.18 0.01 0.07 -0.13 -0.08 0.15 5 1 0.05 0.10 0.03 0.04 0.15 -0.26 0.10 0.35 -0.25 6 6 0.02 0.04 0.02 0.06 0.05 0.07 -0.05 -0.03 -0.01 7 6 -0.11 0.01 -0.13 0.00 0.10 0.00 0.00 -0.01 0.01 8 1 0.05 0.11 0.21 -0.20 -0.16 0.16 -0.14 -0.24 0.26 9 6 0.10 -0.08 0.02 0.02 0.12 -0.01 0.13 -0.06 0.07 10 6 0.22 -0.06 0.10 0.20 0.10 0.07 -0.02 -0.05 0.00 11 1 0.21 -0.15 0.07 -0.03 0.12 -0.03 0.32 -0.10 0.13 12 1 0.46 -0.13 0.23 0.40 0.06 0.11 -0.01 -0.05 -0.01 13 1 0.10 0.15 0.14 -0.14 0.16 -0.15 -0.27 0.37 -0.03 14 1 -0.02 0.13 0.13 -0.38 0.08 0.04 -0.28 0.04 0.20 15 8 -0.01 -0.27 0.31 -0.24 -0.09 -0.22 0.07 0.05 0.01 16 16 -0.04 0.02 -0.19 0.02 -0.19 -0.03 0.01 0.05 0.01 17 8 -0.07 0.15 0.07 0.04 -0.08 0.17 0.06 -0.09 -0.15 18 1 -0.17 -0.03 -0.20 0.05 0.16 0.08 -0.05 -0.02 -0.03 19 1 -0.01 0.07 0.04 -0.07 0.02 -0.03 -0.01 -0.01 0.03 7 8 9 A A A Frequencies -- 345.4404 363.7281 392.4383 Red. masses -- 3.5139 6.8673 2.6569 Frc consts -- 0.2470 0.5353 0.2411 IR Inten -- 0.8976 35.0391 2.5006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.10 0.10 0.10 -0.02 -0.08 -0.10 0.12 0.00 2 6 -0.09 0.08 0.07 0.11 0.06 -0.06 -0.05 -0.11 0.10 3 6 -0.07 0.05 0.05 -0.11 0.13 -0.11 -0.05 -0.08 0.13 4 6 0.05 0.08 -0.09 -0.03 0.19 -0.07 0.14 -0.04 -0.08 5 1 -0.20 -0.18 0.20 0.00 -0.10 -0.14 0.10 0.27 -0.14 6 6 -0.09 0.06 0.01 0.05 -0.03 0.03 0.03 -0.08 0.00 7 6 -0.04 0.04 0.06 -0.17 0.01 -0.05 -0.06 0.02 0.06 8 1 0.06 0.24 -0.19 0.06 0.32 0.00 0.13 0.20 -0.27 9 6 0.23 0.00 0.13 -0.13 -0.02 0.02 -0.06 0.08 -0.05 10 6 0.02 0.03 0.05 0.16 -0.11 0.10 0.13 0.00 -0.02 11 1 0.60 -0.06 0.26 -0.20 -0.02 -0.01 -0.18 0.18 -0.10 12 1 0.13 0.01 0.07 0.51 -0.18 0.22 0.30 -0.02 -0.03 13 1 0.02 -0.21 0.05 0.17 -0.01 -0.03 -0.35 0.25 0.01 14 1 0.19 -0.03 -0.14 -0.01 0.11 -0.15 0.37 -0.22 -0.13 15 8 -0.04 -0.02 -0.07 0.19 0.07 0.02 0.00 0.00 0.00 16 16 0.01 -0.03 -0.05 -0.19 0.01 0.10 -0.02 0.02 -0.03 17 8 0.04 -0.10 -0.13 0.16 -0.26 -0.04 0.02 -0.01 0.00 18 1 -0.11 0.06 0.04 -0.03 -0.06 -0.04 -0.13 0.10 0.09 19 1 -0.09 0.07 0.02 -0.11 0.05 0.03 0.09 -0.14 -0.04 10 11 12 A A A Frequencies -- 445.4080 470.6680 512.2036 Red. masses -- 3.3256 2.9833 3.6180 Frc consts -- 0.3887 0.3894 0.5592 IR Inten -- 12.2259 7.9594 10.0306 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.05 0.00 0.01 0.00 0.14 0.00 -0.07 2 6 0.15 0.08 0.17 0.01 -0.05 0.01 0.08 -0.11 -0.12 3 6 0.15 0.05 0.14 -0.08 -0.13 -0.12 0.02 0.09 0.05 4 6 0.01 -0.07 -0.01 0.06 -0.03 0.02 -0.01 0.05 -0.03 5 1 0.12 0.06 0.09 -0.18 -0.16 -0.40 0.31 0.14 0.04 6 6 -0.01 -0.04 0.00 0.07 0.02 0.10 0.01 -0.16 0.05 7 6 0.02 0.00 -0.09 0.01 0.05 -0.05 0.04 0.10 0.14 8 1 0.18 0.05 0.24 0.09 0.04 0.03 -0.27 -0.13 -0.45 9 6 0.09 -0.03 -0.02 0.12 0.05 -0.02 0.00 0.05 0.22 10 6 -0.03 0.03 -0.04 -0.11 0.17 -0.02 -0.08 -0.08 0.03 11 1 0.24 -0.09 0.03 0.20 -0.02 0.02 0.02 0.13 0.20 12 1 -0.10 0.04 -0.07 -0.44 0.24 -0.13 -0.24 -0.01 -0.19 13 1 -0.23 -0.23 -0.39 0.19 0.26 0.36 0.02 -0.01 -0.14 14 1 -0.28 -0.29 -0.42 0.18 0.01 0.13 0.24 0.22 0.28 15 8 0.05 -0.01 0.02 0.03 -0.01 -0.01 -0.01 -0.01 -0.03 16 16 -0.13 0.03 -0.05 -0.09 -0.01 -0.02 -0.04 0.03 -0.10 17 8 -0.06 0.00 0.05 0.08 -0.06 0.11 -0.05 -0.03 0.04 18 1 -0.04 -0.02 -0.13 0.01 0.11 0.02 0.01 0.04 0.04 19 1 -0.05 -0.09 -0.08 0.07 -0.05 0.03 -0.02 -0.10 0.08 13 14 15 A A A Frequencies -- 562.0046 614.5780 618.2788 Red. masses -- 2.7365 1.8412 1.2962 Frc consts -- 0.5092 0.4097 0.2919 IR Inten -- 9.0259 6.3019 5.1485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.04 0.04 -0.01 -0.01 -0.01 0.00 0.01 2 6 -0.05 0.03 -0.02 -0.01 -0.07 -0.07 -0.05 -0.03 -0.04 3 6 0.15 -0.05 0.00 0.00 -0.05 -0.06 -0.03 -0.03 -0.05 4 6 0.06 -0.12 0.03 0.03 -0.03 0.00 0.00 0.00 0.00 5 1 -0.14 -0.11 0.10 0.09 0.03 0.05 0.34 0.32 0.54 6 6 -0.10 0.04 0.06 -0.06 -0.06 0.05 0.02 0.03 0.03 7 6 0.14 0.06 -0.07 0.04 0.10 -0.02 -0.02 0.00 -0.04 8 1 -0.21 -0.48 -0.25 0.38 0.27 0.52 -0.02 -0.02 -0.04 9 6 -0.06 0.06 0.00 -0.04 0.09 0.10 0.02 0.00 -0.02 10 6 0.07 0.08 0.11 0.00 0.03 0.07 -0.02 0.06 0.02 11 1 -0.24 -0.02 -0.04 -0.12 0.05 0.08 0.02 -0.05 -0.01 12 1 0.32 0.02 0.19 0.08 0.04 -0.01 -0.11 0.07 0.03 13 1 0.12 -0.07 0.07 0.03 -0.01 -0.01 -0.34 -0.29 -0.47 14 1 0.16 0.16 0.39 -0.28 -0.29 -0.45 0.07 0.05 0.10 15 8 0.02 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 16 16 -0.07 0.01 -0.02 0.02 -0.01 0.01 0.00 -0.01 0.01 17 8 -0.02 -0.05 -0.09 -0.03 0.02 -0.07 0.06 -0.01 0.03 18 1 0.14 0.04 -0.08 0.05 0.10 0.00 -0.01 0.02 -0.02 19 1 -0.13 0.06 0.07 -0.01 -0.02 0.12 0.05 0.04 0.05 16 17 18 A A A Frequencies -- 630.4317 698.0196 751.3006 Red. masses -- 6.4465 3.5330 4.7998 Frc consts -- 1.5096 1.0142 1.5963 IR Inten -- 59.7493 47.3490 3.1198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.04 -0.05 0.03 0.03 0.02 -0.01 -0.04 2 6 -0.09 0.06 -0.04 -0.10 0.03 -0.09 0.21 0.17 0.27 3 6 0.00 -0.02 -0.07 0.03 0.02 -0.01 -0.18 -0.17 -0.28 4 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 0.02 5 1 -0.11 -0.03 0.22 -0.07 0.02 0.18 0.02 -0.01 -0.02 6 6 -0.07 0.00 0.00 0.09 0.11 -0.04 -0.04 -0.02 -0.01 7 6 0.07 -0.04 0.06 0.15 -0.10 0.28 0.05 -0.01 0.15 8 1 0.16 0.04 0.33 0.14 0.01 0.32 0.03 -0.02 0.07 9 6 -0.02 -0.02 -0.05 0.04 -0.03 0.00 -0.01 0.04 0.06 10 6 0.04 0.00 -0.02 0.06 -0.05 -0.03 0.03 -0.05 -0.02 11 1 -0.25 0.07 -0.13 -0.35 0.26 -0.16 -0.25 0.22 -0.05 12 1 0.07 -0.02 0.01 -0.27 0.01 -0.04 0.13 -0.05 -0.06 13 1 0.05 -0.10 -0.01 0.04 -0.03 0.02 -0.20 -0.22 -0.37 14 1 -0.24 -0.05 -0.17 -0.28 -0.06 -0.20 0.21 0.19 0.34 15 8 0.00 0.09 0.03 0.01 -0.03 -0.02 -0.01 0.00 -0.01 16 16 0.12 0.15 -0.12 -0.12 -0.01 -0.05 0.01 0.01 -0.02 17 8 -0.10 -0.37 0.26 0.09 0.04 -0.03 -0.10 0.03 -0.07 18 1 0.04 -0.06 -0.01 0.30 -0.07 0.34 0.16 0.04 0.23 19 1 -0.47 -0.05 -0.25 0.09 0.15 0.01 -0.08 -0.05 -0.06 19 20 21 A A A Frequencies -- 821.3192 837.6046 864.4668 Red. masses -- 2.3183 3.9190 1.8659 Frc consts -- 0.9214 1.6200 0.8216 IR Inten -- 14.0469 3.1149 15.0921 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 -0.08 0.07 -0.05 -0.02 -0.05 -0.03 0.06 2 6 0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 0.05 3 6 -0.02 -0.06 0.05 -0.06 0.08 0.05 0.02 0.07 -0.07 4 6 0.02 -0.08 0.04 -0.08 0.10 0.00 0.00 0.09 -0.05 5 1 0.12 0.00 -0.01 0.22 0.07 -0.18 0.06 0.06 -0.07 6 6 -0.05 0.10 0.00 -0.08 -0.07 0.16 -0.01 -0.11 0.05 7 6 -0.07 -0.08 0.14 0.03 -0.14 0.06 0.09 -0.04 0.03 8 1 0.04 0.03 -0.01 -0.08 0.24 -0.14 -0.02 -0.13 0.12 9 6 -0.07 0.01 -0.07 0.13 -0.09 -0.18 -0.05 0.00 -0.06 10 6 -0.09 0.10 0.00 0.09 0.20 0.12 -0.07 0.03 -0.03 11 1 0.52 -0.03 0.12 -0.42 -0.13 -0.32 0.41 -0.12 0.10 12 1 0.51 -0.06 0.33 -0.35 0.25 0.12 0.51 -0.08 0.08 13 1 0.20 -0.07 -0.10 -0.09 0.09 0.03 -0.24 0.10 0.09 14 1 0.13 -0.20 -0.02 0.02 0.01 -0.05 -0.27 0.27 0.00 15 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 16 16 0.00 0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 -0.01 17 8 0.00 0.00 0.00 -0.11 -0.02 -0.12 0.03 0.03 0.02 18 1 -0.06 0.03 0.23 0.04 -0.08 0.12 0.33 -0.07 0.11 19 1 -0.12 0.14 0.01 -0.05 -0.12 0.12 0.19 -0.18 0.05 22 23 24 A A A Frequencies -- 932.0613 948.8313 966.8603 Red. masses -- 1.7883 1.5848 1.5877 Frc consts -- 0.9154 0.8406 0.8745 IR Inten -- 7.2841 9.8298 3.2042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 -0.05 -0.02 0.06 -0.02 0.01 0.01 -0.01 2 6 -0.01 0.05 -0.02 -0.01 0.01 0.00 0.00 -0.01 -0.01 3 6 0.02 0.00 0.00 -0.03 0.01 0.01 0.01 0.00 0.01 4 6 0.03 0.00 -0.02 -0.11 0.00 0.08 0.04 0.01 -0.03 5 1 -0.41 -0.20 0.38 -0.21 -0.09 0.19 -0.02 -0.01 0.03 6 6 -0.02 -0.15 0.09 0.00 -0.05 0.01 -0.02 -0.02 0.00 7 6 -0.08 -0.05 0.03 0.12 0.02 -0.05 -0.06 -0.02 0.01 8 1 0.01 -0.18 0.08 -0.05 0.52 -0.26 0.01 -0.19 0.09 9 6 -0.01 0.02 -0.04 0.03 -0.03 -0.01 0.14 -0.02 0.05 10 6 0.05 0.02 0.00 -0.06 -0.01 -0.03 -0.12 0.04 -0.05 11 1 0.18 0.05 0.01 -0.13 -0.10 -0.05 -0.63 0.19 -0.23 12 1 -0.13 0.10 -0.26 0.30 -0.08 0.03 0.53 -0.09 0.12 13 1 0.47 -0.26 -0.15 0.21 -0.13 -0.07 0.06 -0.02 -0.01 14 1 -0.11 0.10 0.02 0.37 -0.33 -0.06 -0.14 0.13 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 16 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 17 8 0.02 0.03 -0.01 0.03 0.01 0.02 0.03 0.02 0.02 18 1 -0.12 0.01 0.05 0.26 -0.02 0.01 -0.26 0.00 -0.09 19 1 0.11 -0.15 0.11 0.09 -0.07 0.03 0.05 -0.03 0.01 25 26 27 A A A Frequencies -- 1029.5975 1035.8367 1042.0059 Red. masses -- 1.3844 3.1540 1.4139 Frc consts -- 0.8646 1.9939 0.9045 IR Inten -- 15.0358 67.4721 132.1538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.04 0.02 0.10 0.04 0.08 0.05 0.12 2 6 0.01 0.00 0.02 -0.03 -0.06 -0.01 -0.02 -0.01 -0.04 3 6 -0.03 -0.03 -0.04 -0.02 0.00 0.02 0.00 -0.01 -0.01 4 6 0.09 0.07 0.12 0.01 0.02 -0.03 0.02 0.02 0.04 5 1 0.08 0.08 0.15 -0.32 -0.20 -0.06 -0.28 -0.27 -0.52 6 6 0.03 0.01 0.01 0.29 0.08 0.07 -0.06 -0.01 0.01 7 6 -0.01 0.01 -0.01 0.04 0.06 0.01 -0.01 -0.01 -0.01 8 1 -0.34 -0.30 -0.49 0.03 -0.05 0.08 -0.10 -0.07 -0.16 9 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.00 -0.01 10 6 -0.01 -0.01 0.00 -0.05 0.00 -0.01 0.01 -0.02 -0.01 11 1 -0.01 0.00 0.00 0.09 -0.04 0.03 -0.02 0.05 -0.03 12 1 0.01 -0.02 0.04 0.09 -0.11 0.44 -0.01 0.01 -0.12 13 1 0.10 0.07 0.13 0.00 -0.26 -0.33 -0.37 -0.26 -0.45 14 1 -0.34 -0.28 -0.50 -0.08 0.10 0.02 -0.08 -0.11 -0.15 15 8 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 16 16 0.00 0.01 0.00 0.00 0.01 0.02 0.00 0.00 0.00 17 8 -0.02 -0.01 -0.01 -0.20 -0.08 -0.08 0.04 0.01 0.02 18 1 0.05 0.04 0.06 -0.15 0.06 -0.09 0.06 0.03 0.06 19 1 0.03 -0.01 0.00 0.45 -0.13 0.00 -0.09 0.11 0.10 28 29 30 A A A Frequencies -- 1060.8817 1073.9938 1091.9200 Red. masses -- 2.0662 2.3466 1.9633 Frc consts -- 1.3701 1.5948 1.3792 IR Inten -- 9.5199 138.9925 118.3225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 0.01 0.04 -0.01 0.00 -0.01 0.01 2 6 0.00 0.02 0.00 0.01 -0.03 0.02 -0.01 0.01 -0.01 3 6 0.01 0.00 0.01 -0.03 -0.01 0.03 0.00 0.00 -0.03 4 6 0.00 -0.01 -0.01 0.03 0.01 -0.02 -0.01 0.01 0.03 5 1 0.10 0.07 0.06 -0.11 -0.07 0.01 0.02 0.01 -0.03 6 6 -0.01 0.02 0.15 -0.01 -0.01 -0.12 0.03 0.02 0.02 7 6 -0.01 0.09 -0.03 -0.02 0.06 -0.02 0.06 -0.06 0.04 8 1 0.03 0.00 0.04 0.00 -0.13 0.05 -0.05 0.06 -0.09 9 6 0.03 -0.04 -0.09 0.01 -0.04 0.01 -0.03 0.04 0.03 10 6 -0.01 -0.12 -0.10 -0.01 0.03 0.08 0.01 0.04 -0.01 11 1 0.08 0.27 -0.13 -0.16 -0.39 0.03 0.11 0.17 0.04 12 1 0.00 -0.13 -0.01 -0.14 -0.02 0.32 0.11 0.06 -0.20 13 1 -0.01 0.08 0.10 0.10 -0.08 -0.08 -0.05 0.01 -0.01 14 1 0.02 0.03 0.04 -0.10 0.08 0.00 -0.01 -0.08 -0.08 15 8 0.00 0.10 0.05 -0.01 0.17 0.10 0.00 0.15 0.09 16 16 0.00 -0.05 -0.02 0.00 -0.09 -0.06 -0.01 -0.09 -0.04 17 8 -0.03 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.00 -0.01 18 1 0.05 0.35 0.27 0.23 0.34 0.42 -0.45 -0.44 -0.64 19 1 -0.02 0.44 0.60 0.10 -0.26 -0.33 0.11 -0.02 0.03 31 32 33 A A A Frequencies -- 1118.5194 1145.9393 1195.4734 Red. masses -- 1.7393 1.1682 1.4560 Frc consts -- 1.2821 0.9038 1.2260 IR Inten -- 52.3013 3.5785 5.9453 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.04 -0.02 2 6 0.01 -0.02 0.01 0.00 -0.02 0.01 0.03 -0.12 0.04 3 6 -0.04 -0.02 0.00 0.05 0.01 -0.04 -0.09 -0.02 0.07 4 6 0.01 0.03 -0.01 -0.01 -0.01 0.01 0.02 0.03 -0.03 5 1 -0.03 -0.02 0.01 -0.01 -0.01 0.01 -0.11 -0.06 0.12 6 6 -0.08 -0.03 -0.01 -0.06 0.01 0.03 0.03 0.01 0.01 7 6 0.14 0.10 0.06 -0.05 0.03 -0.01 0.04 0.00 -0.04 8 1 0.00 0.01 0.00 0.00 0.04 -0.03 0.00 -0.10 0.06 9 6 -0.02 -0.06 -0.08 0.01 -0.01 0.00 0.00 0.02 0.00 10 6 0.00 -0.04 0.00 0.01 -0.02 -0.02 -0.01 0.00 -0.02 11 1 0.09 -0.08 -0.03 0.12 0.62 -0.08 0.04 0.10 0.00 12 1 -0.17 -0.10 0.39 -0.22 -0.09 0.51 -0.01 -0.01 0.09 13 1 0.04 -0.03 -0.03 0.01 -0.01 -0.01 0.15 -0.08 -0.05 14 1 -0.12 0.07 -0.03 0.06 -0.06 -0.01 -0.15 0.14 0.01 15 8 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 16 16 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.06 0.03 0.02 0.02 0.01 0.00 0.01 0.03 -0.01 18 1 -0.73 0.29 -0.21 0.22 -0.21 -0.10 0.32 -0.31 -0.18 19 1 -0.16 -0.04 -0.08 0.12 -0.30 -0.22 -0.71 0.30 -0.06 34 35 36 A A A Frequencies -- 1198.5997 1225.4034 1258.0613 Red. masses -- 1.5045 2.2699 1.8266 Frc consts -- 1.2735 2.0083 1.7033 IR Inten -- 20.5959 13.9542 41.9150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.03 0.02 -0.03 0.00 -0.01 0.01 2 6 -0.03 0.06 -0.05 0.02 -0.09 0.02 -0.01 0.04 -0.02 3 6 0.05 0.01 -0.03 -0.06 -0.01 0.05 0.01 0.00 -0.02 4 6 -0.01 -0.02 0.02 0.02 0.02 -0.02 0.02 -0.02 0.00 5 1 0.03 0.02 -0.01 0.10 0.05 -0.05 0.02 0.01 -0.01 6 6 0.10 -0.02 0.13 -0.13 0.21 0.13 -0.01 -0.02 0.05 7 6 -0.02 0.00 0.00 0.05 0.01 -0.03 -0.08 0.18 0.13 8 1 0.00 0.05 -0.02 0.00 -0.02 0.02 0.02 -0.21 0.13 9 6 0.00 -0.03 0.00 -0.01 -0.02 0.01 0.02 -0.04 -0.07 10 6 -0.03 -0.02 -0.01 0.03 -0.08 -0.06 0.01 -0.01 -0.06 11 1 0.03 0.02 0.00 -0.04 -0.13 0.01 -0.14 -0.61 0.00 12 1 0.11 -0.01 -0.16 0.12 0.03 -0.54 -0.01 -0.03 0.02 13 1 -0.14 0.07 0.03 0.23 -0.14 -0.08 -0.06 0.03 0.01 14 1 0.07 -0.07 -0.01 -0.13 0.12 0.01 0.17 -0.16 -0.04 15 8 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 16 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 18 1 -0.13 0.22 0.16 0.06 0.02 0.01 0.27 -0.47 -0.34 19 1 -0.61 -0.29 -0.58 0.33 -0.45 -0.35 -0.01 -0.05 -0.01 37 38 39 A A A Frequencies -- 1311.3939 1312.7224 1330.4723 Red. masses -- 2.2572 2.4257 1.1567 Frc consts -- 2.2871 2.4628 1.2064 IR Inten -- 16.4594 0.2355 18.1822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.03 0.02 -0.04 0.00 0.03 2 6 0.00 0.00 0.00 -0.06 0.20 -0.08 -0.04 0.02 0.01 3 6 -0.03 0.00 0.02 -0.18 -0.03 0.14 0.04 -0.03 -0.01 4 6 0.01 0.01 -0.01 0.02 0.01 -0.02 0.02 -0.04 0.01 5 1 0.01 0.01 -0.03 0.37 0.26 -0.41 0.28 0.23 -0.33 6 6 0.03 -0.01 -0.09 0.02 -0.08 0.03 0.02 -0.02 -0.01 7 6 0.01 0.13 0.02 0.09 -0.04 -0.08 -0.03 0.03 0.02 8 1 0.00 -0.15 0.10 -0.03 -0.42 0.26 0.05 0.43 -0.28 9 6 -0.02 -0.20 -0.07 0.00 0.03 0.01 0.00 -0.01 -0.01 10 6 -0.05 0.04 0.18 0.00 -0.01 -0.02 0.00 0.01 0.01 11 1 0.18 0.60 -0.12 0.05 0.11 0.00 -0.01 -0.03 0.00 12 1 0.22 0.13 -0.59 -0.05 -0.05 0.20 0.01 0.00 0.00 13 1 0.04 -0.02 -0.01 0.24 -0.17 -0.06 0.38 -0.29 -0.08 14 1 0.08 -0.06 -0.03 0.14 -0.11 -0.03 -0.39 0.27 0.10 15 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.09 -0.03 -0.06 0.16 -0.07 -0.04 0.05 -0.07 -0.04 19 1 0.04 0.01 -0.02 0.14 -0.15 -0.02 -0.06 0.04 0.02 40 41 42 A A A Frequencies -- 1350.8318 1736.9117 1790.9392 Red. masses -- 1.4499 8.5748 9.7416 Frc consts -- 1.5588 15.2416 18.4095 IR Inten -- 40.1895 6.4291 6.4926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.03 0.00 0.00 0.00 -0.21 0.03 0.13 2 6 -0.01 -0.10 0.07 0.00 -0.01 0.00 0.25 -0.07 -0.12 3 6 0.07 0.06 -0.08 0.00 0.01 -0.01 -0.29 0.54 -0.12 4 6 -0.05 0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 0.11 5 1 0.21 0.20 -0.27 0.00 0.00 0.00 -0.08 0.11 -0.01 6 6 0.01 0.02 -0.01 0.02 0.03 -0.02 -0.02 0.00 0.01 7 6 -0.01 -0.02 0.01 -0.02 -0.03 0.03 0.04 -0.03 -0.01 8 1 -0.05 -0.32 0.22 0.00 0.01 0.00 0.23 -0.07 -0.12 9 6 0.00 0.01 0.01 0.21 0.44 -0.33 0.00 -0.02 0.00 10 6 0.00 0.00 0.00 -0.21 -0.37 0.40 0.00 0.01 0.00 11 1 -0.02 -0.04 0.01 0.06 -0.11 -0.29 0.00 0.01 -0.01 12 1 0.00 0.00 0.00 -0.03 -0.30 -0.12 0.00 0.01 0.00 13 1 0.42 -0.33 -0.09 0.00 0.00 0.00 -0.02 -0.12 0.08 14 1 0.44 -0.30 -0.12 0.00 -0.01 0.00 -0.11 -0.18 0.18 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 18 1 -0.14 0.11 0.06 0.03 -0.16 -0.17 -0.09 0.07 0.03 19 1 -0.13 0.10 0.03 0.02 -0.16 -0.15 0.02 -0.04 0.01 43 44 45 A A A Frequencies -- 1803.4845 2705.5184 2720.2019 Red. masses -- 9.9226 1.0676 1.0705 Frc consts -- 19.0153 4.6042 4.6668 IR Inten -- 0.5066 55.5781 40.0994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.42 0.03 0.26 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.54 -0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 -0.28 0.11 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 0.19 -0.05 0.00 0.00 0.00 0.02 0.01 -0.02 5 1 -0.16 0.22 -0.02 -0.04 0.04 0.00 0.02 -0.02 0.00 6 6 -0.03 0.03 0.01 0.02 0.05 -0.05 0.00 0.00 0.00 7 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.03 -0.05 0.04 8 1 -0.10 0.03 0.05 0.00 0.00 0.00 -0.15 0.06 0.07 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 10 6 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.00 0.00 0.02 -0.03 0.02 0.10 12 1 0.00 0.02 0.00 0.01 0.05 0.01 0.00 0.02 0.00 13 1 -0.10 -0.18 0.18 0.03 0.06 -0.06 -0.01 -0.01 0.01 14 1 0.01 0.10 -0.07 0.00 0.00 0.00 -0.07 -0.15 0.14 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.06 0.01 -0.02 -0.03 0.03 0.34 0.63 -0.62 19 1 0.09 -0.04 -0.03 -0.34 -0.70 0.62 -0.02 -0.03 0.03 46 47 48 A A A Frequencies -- 2723.7137 2729.4016 2757.8791 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7834 4.7991 4.8051 IR Inten -- 78.7706 75.8379 100.4017 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 -0.01 0.00 0.01 -0.06 -0.02 0.05 0.00 0.00 0.00 5 1 -0.47 0.54 -0.01 0.08 -0.09 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 8 1 0.11 -0.04 -0.05 0.60 -0.25 -0.27 -0.02 0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.06 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 11 1 0.00 0.00 0.01 -0.01 0.01 0.04 -0.25 0.14 0.83 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.07 -0.45 -0.09 13 1 0.25 0.43 -0.43 -0.05 -0.08 0.08 0.00 0.00 0.00 14 1 0.03 0.07 -0.06 0.20 0.45 -0.40 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.06 -0.06 0.10 0.18 -0.18 -0.03 -0.06 0.06 19 1 0.03 0.07 -0.06 -0.01 -0.02 0.01 0.00 -0.01 0.01 49 50 51 A A A Frequencies -- 2773.0275 2781.0445 2789.7411 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.5000 169.4255 124.2531 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.05 0.00 -0.03 -0.02 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.02 0.05 -0.01 5 1 -0.05 0.06 0.00 -0.37 0.48 -0.04 0.19 -0.24 0.02 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.01 0.02 0.25 -0.09 -0.12 0.52 -0.18 -0.25 9 6 0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.07 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 11 1 -0.13 0.07 0.42 0.01 0.00 -0.03 -0.02 0.01 0.05 12 1 0.13 0.85 0.17 -0.01 -0.06 -0.01 0.01 0.07 0.01 13 1 -0.02 -0.05 0.05 -0.21 -0.46 0.42 0.10 0.22 -0.20 14 1 0.01 0.02 -0.02 -0.12 -0.22 0.21 -0.24 -0.44 0.42 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.04 0.04 0.00 -0.01 0.01 -0.02 -0.03 0.03 19 1 0.02 0.04 -0.04 -0.01 -0.02 0.02 0.01 0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.929771611.174601861.72780 X 0.99512 -0.07522 -0.06384 Y 0.07188 0.99600 -0.05305 Z 0.06757 0.04821 0.99655 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06513 0.05376 0.04652 Rotational constants (GHZ): 1.35702 1.12014 0.96939 Zero-point vibrational energy 353113.3 (Joules/Mol) 84.39611 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.04 159.87 255.42 325.77 422.02 (Kelvin) 435.61 497.01 523.32 564.63 640.84 677.19 736.95 808.60 884.24 889.56 907.05 1004.29 1080.95 1181.69 1205.12 1243.77 1341.03 1365.15 1391.09 1481.36 1490.34 1499.21 1526.37 1545.24 1571.03 1609.30 1648.75 1720.02 1724.52 1763.08 1810.07 1886.80 1888.71 1914.25 1943.54 2499.03 2576.76 2594.81 3892.63 3913.76 3918.81 3927.00 3967.97 3989.76 4001.30 4013.81 Zero-point correction= 0.134494 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102135 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112673 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.485 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.639 32.013 24.452 Vibration 1 0.596 1.975 4.606 Vibration 2 0.607 1.940 3.249 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143929D-45 -45.841852 -105.554764 Total V=0 0.104918D+17 16.020850 36.889369 Vib (Bot) 0.235150D-59 -59.628656 -137.300054 Vib (Bot) 1 0.371375D+01 0.569813 1.312043 Vib (Bot) 2 0.184278D+01 0.265473 0.611273 Vib (Bot) 3 0.113237D+01 0.053989 0.124314 Vib (Bot) 4 0.871231D+00 -0.059867 -0.137848 Vib (Bot) 5 0.650785D+00 -0.186562 -0.429576 Vib (Bot) 6 0.627146D+00 -0.202632 -0.466576 Vib (Bot) 7 0.535673D+00 -0.271100 -0.624232 Vib (Bot) 8 0.502667D+00 -0.298720 -0.687827 Vib (Bot) 9 0.456676D+00 -0.340392 -0.783781 Vib (Bot) 10 0.386443D+00 -0.412915 -0.950771 Vib (Bot) 11 0.358170D+00 -0.445910 -1.026747 Vib (Bot) 12 0.317383D+00 -0.498416 -1.147646 Vib (Bot) 13 0.276010D+00 -0.559075 -1.287318 Vib (Bot) 14 0.239314D+00 -0.621033 -1.429981 Vib (Bot) 15 0.236958D+00 -0.625328 -1.439871 Vib (V=0) 0.171414D+03 2.234045 5.144079 Vib (V=0) 1 0.424726D+01 0.628109 1.446274 Vib (V=0) 2 0.240940D+01 0.381910 0.879379 Vib (V=0) 3 0.173785D+01 0.240011 0.552647 Vib (V=0) 4 0.150451D+01 0.177395 0.408468 Vib (V=0) 5 0.132068D+01 0.120799 0.278149 Vib (V=0) 6 0.130207D+01 0.114633 0.263953 Vib (V=0) 7 0.123277D+01 0.090881 0.209260 Vib (V=0) 8 0.120900D+01 0.082425 0.189790 Vib (V=0) 9 0.117717D+01 0.070838 0.163109 Vib (V=0) 10 0.113193D+01 0.053820 0.123926 Vib (V=0) 11 0.111505D+01 0.047294 0.108899 Vib (V=0) 12 0.109223D+01 0.038313 0.088218 Vib (V=0) 13 0.107112D+01 0.029839 0.068708 Vib (V=0) 14 0.105432D+01 0.022973 0.052896 Vib (V=0) 15 0.105331D+01 0.022555 0.051935 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.714974D+06 5.854290 13.480001 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009731 0.000003365 0.000000312 2 6 0.000006468 0.000006858 0.000010003 3 6 -0.000008243 0.000003820 -0.000001070 4 6 -0.000002351 0.000001470 -0.000016914 5 1 0.000000638 0.000001284 -0.000000217 6 6 -0.000028850 -0.000009137 -0.000002415 7 6 0.000012723 -0.000017302 -0.000020555 8 1 0.000004433 -0.000001246 0.000002797 9 6 -0.000010028 -0.000000559 0.000023680 10 6 0.000010432 0.000001394 -0.000007192 11 1 -0.000001929 0.000001712 0.000000436 12 1 -0.000001425 -0.000004332 0.000006078 13 1 0.000000754 0.000000174 -0.000000375 14 1 0.000003801 -0.000001718 0.000002675 15 8 -0.000001777 0.000000525 -0.000003799 16 16 -0.000001458 0.000017115 0.000014975 17 8 0.000004157 -0.000007180 -0.000022956 18 1 0.000000404 0.000000549 0.000008337 19 1 0.000002520 0.000003207 0.000006202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028850 RMS 0.000009062 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018999 RMS 0.000004532 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 --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03867 0.04373 0.04505 0.04940 Eigenvalues --- 0.05622 0.05752 0.08013 0.08482 0.08547 Eigenvalues --- 0.08719 0.09494 0.09668 0.09931 0.10451 Eigenvalues --- 0.10644 0.10689 0.13703 0.14379 0.15113 Eigenvalues --- 0.15568 0.16563 0.20017 0.25078 0.25909 Eigenvalues --- 0.26107 0.26827 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28591 0.30255 0.32570 0.34549 Eigenvalues --- 0.36377 0.43390 0.48695 0.64544 0.77301 Eigenvalues --- 0.78147 Angle between quadratic step and forces= 73.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00081855 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51961 0.00001 0.00000 0.00000 0.00000 2.51962 R2 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R3 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R4 2.80500 0.00001 0.00000 0.00002 0.00002 2.80502 R5 2.88499 0.00002 0.00000 0.00006 0.00006 2.88504 R6 2.52334 0.00001 0.00000 0.00002 0.00002 2.52336 R7 2.85330 0.00000 0.00000 0.00000 0.00000 2.85330 R8 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R9 2.04069 0.00000 0.00000 0.00001 0.00001 2.04070 R10 2.86190 0.00000 0.00000 -0.00001 -0.00001 2.86189 R11 2.72895 0.00001 0.00000 -0.00004 -0.00004 2.72892 R12 2.09457 0.00000 0.00000 0.00001 0.00001 2.09459 R13 2.82103 0.00002 0.00000 0.00005 0.00005 2.82109 R14 3.55111 0.00000 0.00000 0.00004 0.00004 3.55116 R15 2.08721 0.00000 0.00000 -0.00003 -0.00003 2.08719 R16 2.53726 0.00000 0.00000 -0.00001 -0.00001 2.53725 R17 2.04667 0.00000 0.00000 -0.00001 -0.00001 2.04666 R18 2.03986 0.00001 0.00000 0.00003 0.00003 2.03988 R19 2.75125 0.00000 0.00000 0.00000 0.00000 2.75125 R20 3.21660 -0.00001 0.00000 -0.00004 -0.00004 3.21656 A1 2.15353 0.00000 0.00000 0.00001 0.00001 2.15355 A2 2.15652 0.00000 0.00000 0.00000 0.00000 2.15653 A3 1.97306 0.00000 0.00000 -0.00001 -0.00001 1.97305 A4 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A5 2.13019 0.00001 0.00000 0.00007 0.00007 2.13025 A6 1.96111 0.00000 0.00000 -0.00005 -0.00005 1.96106 A7 2.18229 0.00000 0.00000 -0.00003 -0.00003 2.18226 A8 1.96097 0.00000 0.00000 0.00007 0.00007 1.96104 A9 2.13987 0.00000 0.00000 -0.00005 -0.00005 2.13983 A10 2.15406 0.00000 0.00000 0.00002 0.00002 2.15408 A11 2.15736 0.00000 0.00000 0.00002 0.00002 2.15738 A12 1.97162 0.00000 0.00000 -0.00003 -0.00003 1.97159 A13 1.89827 0.00000 0.00000 -0.00018 -0.00018 1.89809 A14 1.89128 0.00000 0.00000 0.00004 0.00004 1.89132 A15 1.99544 0.00000 0.00000 -0.00002 -0.00002 1.99541 A16 1.86372 0.00000 0.00000 0.00017 0.00017 1.86389 A17 2.00217 0.00000 0.00000 -0.00001 -0.00001 2.00216 A18 1.80328 0.00000 0.00000 0.00003 0.00003 1.80332 A19 1.92242 0.00000 0.00000 0.00016 0.00016 1.92258 A20 1.81556 -0.00001 0.00000 -0.00016 -0.00016 1.81540 A21 1.97243 0.00000 0.00000 0.00002 0.00002 1.97246 A22 1.82962 0.00000 0.00000 -0.00011 -0.00011 1.82951 A23 1.98942 0.00000 0.00000 -0.00007 -0.00007 1.98935 A24 1.92084 0.00001 0.00000 0.00014 0.00014 1.92098 A25 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A26 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125 A27 2.18554 0.00000 0.00000 -0.00001 -0.00001 2.18553 A28 2.00667 0.00000 0.00000 0.00003 0.00003 2.00670 A29 2.07733 0.00000 0.00000 0.00004 0.00004 2.07737 A30 2.19887 -0.00001 0.00000 -0.00007 -0.00007 2.19880 A31 1.86857 0.00000 0.00000 0.00005 0.00005 1.86861 A32 1.69170 0.00001 0.00000 0.00002 0.00002 1.69172 A33 1.94245 0.00000 0.00000 -0.00002 -0.00002 1.94242 A34 2.03442 0.00000 0.00000 0.00004 0.00004 2.03446 D1 0.00177 0.00000 0.00000 0.00002 0.00002 0.00180 D2 -3.13620 0.00000 0.00000 -0.00015 -0.00015 -3.13635 D3 3.13003 0.00000 0.00000 0.00004 0.00004 3.13007 D4 -0.00794 0.00000 0.00000 -0.00013 -0.00013 -0.00808 D5 -0.00896 0.00000 0.00000 -0.00150 -0.00150 -0.01046 D6 -3.13944 0.00000 0.00000 -0.00125 -0.00125 -3.14070 D7 3.12931 0.00000 0.00000 -0.00134 -0.00134 3.12798 D8 -0.00117 0.00000 0.00000 -0.00109 -0.00109 -0.00226 D9 -2.26566 0.00000 0.00000 0.00093 0.00093 -2.26472 D10 1.99772 0.00000 0.00000 0.00080 0.00080 1.99852 D11 -0.00267 0.00000 0.00000 0.00074 0.00074 -0.00193 D12 0.87912 0.00000 0.00000 0.00078 0.00078 0.87990 D13 -1.14069 0.00000 0.00000 0.00065 0.00065 -1.14004 D14 -3.14108 0.00000 0.00000 0.00059 0.00059 -3.14049 D15 -0.00933 0.00000 0.00000 0.00016 0.00016 -0.00917 D16 -3.13179 0.00000 0.00000 0.00002 0.00002 -3.13177 D17 3.12006 0.00000 0.00000 -0.00010 -0.00010 3.11996 D18 -0.00239 0.00000 0.00000 -0.00025 -0.00025 -0.00265 D19 -0.87364 0.00000 0.00000 0.00082 0.00082 -0.87282 D20 1.07900 0.00000 0.00000 0.00068 0.00068 1.07968 D21 -3.12116 0.00000 0.00000 0.00076 0.00076 -3.12040 D22 2.27875 0.00000 0.00000 0.00106 0.00106 2.27981 D23 -2.05180 0.00000 0.00000 0.00092 0.00092 -2.05088 D24 0.03123 0.00000 0.00000 0.00100 0.00100 0.03223 D25 -0.92813 0.00000 0.00000 -0.00009 -0.00009 -0.92822 D26 2.23901 0.00000 0.00000 -0.00019 -0.00019 2.23882 D27 1.10939 0.00000 0.00000 -0.00004 -0.00004 1.10935 D28 -2.00666 0.00000 0.00000 -0.00014 -0.00014 -2.00680 D29 3.09579 0.00000 0.00000 0.00011 0.00011 3.09590 D30 -0.02026 0.00000 0.00000 0.00001 0.00001 -0.02025 D31 0.99879 0.00000 0.00000 0.00047 0.00047 0.99926 D32 -1.04336 0.00000 0.00000 0.00057 0.00057 -1.04280 D33 3.12194 0.00000 0.00000 0.00048 0.00048 3.12242 D34 0.88551 0.00000 0.00000 -0.00012 -0.00012 0.88540 D35 -2.24967 0.00000 0.00000 -0.00020 -0.00020 -2.24987 D36 -1.05800 0.00001 0.00000 0.00005 0.00005 -1.05795 D37 2.09000 0.00000 0.00000 -0.00003 -0.00003 2.08997 D38 3.12375 0.00000 0.00000 0.00000 0.00000 3.12375 D39 -0.01143 0.00000 0.00000 -0.00009 -0.00009 -0.01152 D40 0.92287 0.00000 0.00000 0.00029 0.00029 0.92316 D41 -1.08132 0.00000 0.00000 0.00030 0.00030 -1.08102 D42 2.94188 0.00000 0.00000 0.00037 0.00037 2.94225 D43 0.93770 0.00000 0.00000 0.00037 0.00037 0.93807 D44 -1.19494 0.00000 0.00000 0.00029 0.00029 -1.19465 D45 3.08406 0.00000 0.00000 0.00029 0.00029 3.08435 D46 0.03646 0.00000 0.00000 -0.00015 -0.00015 0.03630 D47 -3.13274 0.00000 0.00000 -0.00004 -0.00004 -3.13279 D48 -3.11202 0.00000 0.00000 -0.00007 -0.00007 -3.11209 D49 0.00197 0.00000 0.00000 0.00005 0.00005 0.00201 D50 0.06283 0.00000 0.00000 -0.00065 -0.00065 0.06218 D51 -1.88113 -0.00001 0.00000 -0.00070 -0.00070 -1.88183 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003174 0.001800 NO RMS Displacement 0.000819 0.001200 YES Predicted change in Energy=-2.736894D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RPM6|ZDO|C8H8O2S1|AD5215|05-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,1.8605626191,1.9934926053,0.3047389309|C,1.0 891723548,0.9068522694,0.2609450896|C,1.4997041292,-0.42370635,-0.2531 987289|C,2.7028056613,-0.7139674548,-0.7545015154|H,2.8858307452,2.010 2289233,-0.0407355563|C,-0.3567320516,0.9194654698,0.7507602778|C,0.38 78321349,-1.4414466081,-0.1651624497|H,3.5015116155,0.0087786691,-0.84 14904663|C,-0.2004076737,-1.442909698,1.2068817593|C,-0.5609021737,-0. 2457495764,1.6963555033|H,-0.2989712603,-2.386646916,1.729036576|H,-0. 992497525,-0.0618435967,2.6685223258|H,1.5238147989,2.9508070638,0.677 3299199|H,2.9741874892,-1.6891617659,-1.1306733776|O,-0.3553521654,-0. 4567314044,-2.5598018701|S,-0.9622112112,-0.7373972978,-1.2665134274|O ,-1.2229223834,0.6935990749,-0.3824310726|H,0.6880587765,-2.4412362464 ,-0.5260199997|H,-0.6978939803,1.8988920787,1.1417610212||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=1.033e-009|RMSF=9.062e-006|Z eroPoint=0.1344938|Thermal=0.1440872|Dipole=0.2209688,-0.836342,1.2621 391|DipoleDeriv=-0.4073701,-0.065717,-0.0184759,0.0187881,-0.4100236,- 0.0315993,0.0027829,-0.0486319,-0.3621693,-0.0113438,-0.1452369,-0.103 5444,-0.169852,-0.1043746,0.0364308,-0.0530929,0.1265645,-0.0252847,0. 2039804,0.1213012,0.1139229,0.3221395,0.2753627,0.0582637,0.0291318,0. 0216827,0.0543402,-0.5682889,0.0486472,0.0139132,-0.0117627,-0.4554106 ,-0.0203631,0.0040198,0.0057312,-0.3830087,0.2315166,0.1309401,0.03203 69,0.0097726,0.1098901,-0.022716,-0.0157627,-0.0648071,0.1688613,0.561 3912,0.3948886,0.4321509,0.1204711,0.0425114,-0.1104899,0.2187744,-0.2 31698,0.5017001,-0.5232026,0.1226748,-0.0707873,-0.0847186,-0.4837015, 0.0926208,0.0159695,0.006933,-0.6343568,0.2635284,-0.0248403,-0.020244 1,0.1107232,0.0907436,-0.0493407,0.0128674,-0.0280996,0.1721504,-0.102 5135,-0.0726283,-0.2128663,-0.0568099,-0.1843233,0.142672,-0.0411397,0 .0476642,0.1318257,-0.3772099,-0.0686757,0.0629374,0.0317127,-0.287027 5,-0.1174622,0.0317538,-0.004547,-0.4320413,0.1372362,0.036724,0.04035 81,0.0252744,0.2537114,-0.0789792,0.03236,-0.1005972,0.1286632,0.20065 27,0.0000264,-0.058942,-0.0153983,0.0959797,0.0459238,-0.0595717,0.071 3204,0.311364,0.1228918,-0.0619927,-0.0025987,0.0129307,0.3077209,0.04 6892,0.0212958,0.0628789,0.1756599,0.1731848,-0.0444741,-0.0050528,-0. 129818,0.2646319,0.0515092,-0.0326456,0.0396242,0.1800491,-0.416773,-0 .023004,0.3670813,-0.1567992,-0.5348967,0.3238217,-0.3708748,-0.196260 2,-1.1923738,1.0169904,0.0506248,-0.2396878,0.0656276,1.2399475,-0.077 4831,0.3678176,0.3478936,1.9717705,-0.7086221,-0.2459843,-0.256213,0.0 233396,-0.7014377,-0.3628129,-0.0994872,-0.1218734,-0.9088767,0.127735 4,-0.0561968,0.0027729,-0.0344841,0.277202,-0.0189017,-0.029267,0.0711 055,0.1074666,0.0762289,-0.0971213,-0.0767742,-0.0811458,0.2034881,0.0 920616,-0.0349649,-0.0048437,0.0342738|Polar=88.7944115,-3.8181028,100 .2896277,-11.2078795,19.3720889,89.9889913|HyperPolar=-11.2012122,37.7 543653,14.96214,-46.1991757,-37.1870634,31.9693738,-46.4162881,-77.973 3608,-40.0939572,155.4353422|PG=C01 [X(C8H8O2S1)]|NImag=0||0.54027920, 0.22873942,0.69702218,-0.07405928,0.08092089,0.17657065,-0.24586514,-0 .25558043,-0.00864252,0.60940727,-0.25166729,-0.41938774,-0.01730267,0 .22975296,0.78681999,-0.00680373,-0.01565218,-0.05815723,-0.08422680,0 .09694147,0.21976365,0.01002554,-0.00624206,-0.00352474,-0.06850698,0. 03962585,0.01187469,0.81654913,-0.00972331,-0.05104413,-0.01192973,0.0 5328223,-0.19906860,-0.05580033,-0.06114614,0.51027864,-0.00432459,-0. 01363311,0.00250369,0.01518250,-0.04961467,-0.08713305,-0.24768696,0.1 2301715,0.28287318,-0.00194666,-0.00262352,0.00038144,-0.01575028,0.03 016068,0.01542662,-0.49299096,0.10052495,0.17980807,0.74341646,0.00279 881,-0.00331887,-0.00221366,0.02836533,-0.01798776,-0.01632119,0.10475 667,-0.08982064,-0.04588137,-0.06085031,0.42699428,0.00191904,-0.00018 657,0.00023610,0.01550821,-0.01725926,-0.00518628,0.18006178,-0.044685 28,-0.13195476,-0.23260182,0.10509993,0.23875926,-0.20544938,-0.001609 33,0.05541945,-0.02919942,-0.01505376,0.00742933,-0.00058334,-0.000981 25,-0.00134912,-0.00041807,0.00005340,-0.00004259,0.24634899,0.0005408 6,-0.03437415,0.00202037,-0.02959542,-0.00526500,0.00706306,-0.0006231 6,-0.00104800,0.00093283,-0.00009525,-0.00085655,-0.00010825,0.0133475 7,0.04439588,0.05571451,0.00268298,-0.06080497,0.00392593,0.00227129,0 .00522549,-0.00130612,0.00101015,-0.00287268,0.00004518,-0.00022018,-0 .00013946,-0.07270971,0.00164204,0.04707469,-0.03600475,-0.02019109,0. 00858984,-0.17145508,0.00746198,0.05098782,-0.01971209,0.02104613,0.01 515476,-0.00071032,-0.00108380,-0.00017663,-0.00119158,-0.00112113,0.0 0173461,0.42945617,-0.02569061,-0.00382777,0.00595829,0.01092253,-0.05 316974,-0.00323765,0.02466706,-0.00554546,-0.01184563,0.00008925,-0.00 342296,-0.00109585,-0.00198928,-0.00114686,-0.00212534,-0.02418490,0.5 1826562,0.00713595,0.00298477,0.00341187,0.05126535,-0.00119264,-0.073 00672,0.01843115,-0.00956548,-0.00121029,0.00041975,-0.00095501,-0.000 30956,0.00246333,-0.00212394,0.00708892,-0.03856554,0.01429006,0.39904 927,0.00076962,-0.00051163,-0.00011906,0.00163169,-0.01165322,-0.00109 348,-0.13117520,-0.07069430,0.00214101,-0.04789554,-0.02251036,0.01408 377,0.00008342,0.00026043,0.00005133,-0.00865435,0.00293877,-0.0009430 7,0.37193096,0.00133482,-0.00287923,-0.00154610,-0.01903872,-0.0399587 6,-0.00721809,-0.08801955,-0.12920261,0.00217366,-0.01358504,0.0032585 1,0.00424240,0.00039437,0.00021150,-0.00000568,0.00226806,-0.00941192, 0.00129111,0.02783946,0.47173970,0.00053409,-0.00136455,0.00023903,-0. 00378402,-0.00938817,0.00628400,0.00910280,0.00262517,-0.05374005,0.01 400943,0.00692898,0.00396688,0.00011986,0.00007694,-0.00017547,-0.0042 1882,0.00176944,-0.01267683,-0.10672730,0.05604633,0.41789532,-0.00057 727,0.00017867,0.00015039,-0.00150132,0.00085548,-0.00045943,-0.037975 56,-0.01768406,0.01054198,-0.13742807,-0.09317744,0.00879997,0.0005860 1,0.00045205,0.00000775,-0.00007170,-0.00028539,-0.00000728,-0.0009599 6,0.00017057,0.00321123,0.17426723,0.00035631,-0.00060203,-0.00040139, 0.00029150,0.00024627,0.00106284,-0.00359108,0.00532205,0.00126410,-0. 09525287,-0.12139495,0.01214414,0.00010556,-0.00013629,-0.00010149,0.0 0029075,0.00014466,-0.00017353,0.00050342,0.00070722,-0.00196337,0.112 47828,0.13657488,0.00025247,-0.00022003,-0.00025256,-0.00072686,0.0007 1432,-0.00305181,0.01468556,0.00601596,0.00228563,0.00834954,0.0112884 6,-0.04112786,-0.00007678,-0.00028061,0.00014997,0.00031655,0.00006202 ,0.00029482,0.00331814,-0.00159051,0.00589997,-0.02347697,-0.00833366, 0.02750445,-0.00008892,0.00027450,0.00017685,-0.00035117,-0.00298123,0 .00183176,-0.02000493,-0.01422906,0.02556201,-0.00042368,-0.00092715,- 0.00001793,-0.00002167,0.00002751,-0.00019423,0.00568163,0.00623073,-0 .01004030,-0.08179971,0.00559020,0.05684242,-0.00049293,0.00034783,-0. 00101317,0.23084411,-0.00007535,0.00015967,0.00015231,-0.00211996,-0.0 0547631,0.00156847,-0.01241811,0.00007567,0.01528423,-0.00181514,-0.00 090158,0.00009961,0.00002368,0.00001482,0.00000080,0.00616934,-0.05767 316,0.01538165,-0.00598388,-0.05934306,0.01649350,-0.00023557,0.000302 94,-0.00036791,-0.11162653,0.78869962,0.00028236,-0.00031979,-0.000171 40,0.00073081,0.00206865,-0.00097424,0.02004566,0.01686669,-0.01203167 ,-0.00144272,-0.00092859,0.00009691,0.00001043,0.00002352,0.00016858,- 0.00077780,0.01061677,0.01672512,0.07307005,-0.01252357,-0.20343015,0. 00005704,0.00002971,0.00042196,-0.15377601,0.07791953,0.48550564,-0.00 249297,-0.00012593,0.00080669,-0.01398431,-0.02027000,0.02017729,-0.00 359852,0.00058245,0.00394040,0.00015442,0.00016955,0.00011200,-0.00020 952,0.00001442,-0.00121126,-0.06107507,-0.02264836,0.01962523,-0.00250 091,0.01420092,0.02210235,0.00004614,0.00000384,-0.00014194,-0.0957905 5,0.12681993,0.05011692,0.24143784,0.00006360,0.00050624,0.00036588,-0 .01509694,-0.00476722,0.01281826,0.00089266,-0.00246056,0.00033962,0.0 0080847,0.00084653,-0.00017627,-0.00001578,0.00007992,-0.00036408,-0.0 1999278,-0.14973559,0.05463641,0.01392898,-0.00136594,-0.03766358,-0.0 0001941,-0.00010707,-0.00020873,0.11312465,-0.47069756,-0.14940666,-0. 13001148,0.73745890,0.00077671,0.00003517,-0.00005977,0.01853043,0.013 94600,-0.01184195,0.00327312,-0.00082697,-0.00317662,0.00032496,0.0002 2638,0.00011700,0.00011493,0.00002963,0.00021247,0.01667056,0.07981864 ,-0.10962028,0.02017563,-0.03031162,-0.03334457,-0.00009497,-0.0001143 7,-0.00001370,0.05409572,-0.17694685,-0.13085385,-0.16028326,0.1117477 5,0.52056495,0.00017512,0.00004586,-0.00006054,-0.00013845,0.00057716, -0.00056250,0.00010518,-0.00023703,0.00014107,-0.00008551,0.00010628,- 0.00012379,-0.00000894,-0.00000619,0.00010234,0.00685782,0.00154899,0. 00350944,0.00297675,-0.00816846,0.01417286,0.00001094,0.00000459,0.000 02593,-0.04114568,-0.01689834,0.00388020,0.00505796,0.00945770,-0.0017 4305,0.02904394,0.00015050,0.00005047,-0.00002725,-0.00002180,0.000318 82,-0.00026573,-0.00008309,-0.00019269,-0.00021364,0.00026248,-0.00007 602,0.00000923,-0.00004852,-0.00000996,0.00005545,0.00147496,-0.002435 55,0.00019421,-0.00255227,-0.00168195,0.00836353,-0.00005984,-0.000057 61,0.00001923,-0.01577173,-0.17703584,0.07863992,0.00267178,-0.0402668 2,0.00787765,0.01402150,0.22082782,-0.00011735,0.00002739,0.00002509,0 .00003650,0.00001214,-0.00007580,0.00009149,-0.00054737,-0.00187122,0. 00024419,0.00024793,0.00000463,0.00005534,-0.00002078,-0.00001140,0.00 322492,-0.00024589,-0.00008516,0.01048720,0.02123849,-0.02309965,0.000 07821,-0.00008287,0.00011368,0.00509334,0.07872025,-0.07869492,-0.0001 7386,-0.00536457,0.00736667,-0.01900290,-0.09361686,0.09671773,0.00020 540,0.00004081,-0.00013217,-0.00055174,0.00056065,0.00006280,0.0002009 1,-0.00000734,-0.00084093,0.00014916,0.00003825,-0.00006174,-0.0000471 5,0.00000266,0.00008226,0.00514437,-0.00186945,0.00999586,0.00611965,0 .00114091,0.00300914,0.00000639,-0.00004027,0.00008899,-0.00083021,0.0 0844270,0.01243218,-0.07060791,0.01260086,0.06604863,-0.00157212,0.000 06960,-0.00087537,0.06246656,-0.00036944,-0.00004909,-0.00003969,-0.00 022442,-0.00141557,0.00089932,-0.00001657,-0.00014311,-0.00010469,-0.0 0000132,0.00005848,0.00000919,0.00000030,-0.00002402,-0.00009553,-0.00 743260,0.00001332,0.01937144,0.00152170,-0.00214756,-0.00068534,0.0000 1478,-0.00001205,0.00000506,0.01395932,-0.01157669,-0.02766463,0.01153 009,-0.03917812,-0.02891986,-0.00003393,-0.00034353,-0.00049457,-0.019 58114,0.05620760,0.00014970,-0.00012964,-0.00018753,-0.00026659,0.0009 1251,-0.00054223,0.00010831,0.00034537,-0.00014975,-0.00021755,-0.0001 2931,-0.00000102,0.00009039,0.00002057,0.00008304,0.01163451,0.0084290 0,-0.02245318,0.00242067,-0.00064306,0.00201753,0.00005784,0.00005402, 0.00002532,0.01141531,-0.01445210,-0.01590506,0.06625415,-0.02979744,- 0.18976308,-0.00088710,-0.00079507,0.00032285,-0.09019798,0.03546519,0 .22735416,-0.05429662,0.05642784,0.01945557,0.00571305,-0.01711022,-0. 00419255,-0.00000450,-0.00124500,0.00264646,0.00004796,0.00006936,-0.0 0005542,-0.01098358,0.01778498,0.01155718,-0.00003224,-0.00093279,-0.0 0133769,-0.00036145,-0.00042011,-0.00023656,-0.00004698,-0.00021159,0. 00005411,0.00005752,0.00002689,-0.00011195,-0.00002285,0.00016207,0.00 000977,0.00001608,-0.00000190,0.00001733,0.00001843,-0.00002653,-0.000 03600,0.06076169,0.05342621,-0.18288489,-0.05613001,-0.00183787,-0.039 90745,-0.01240508,-0.00228447,-0.00142325,-0.00209775,-0.00017969,0.00 039004,0.00017733,0.00603666,-0.00187330,-0.00495878,-0.00177452,-0.00 110141,0.00082527,0.00028530,-0.00016480,0.00002163,0.00017713,0.00014 453,-0.00009201,0.00005560,0.00005299,-0.00004300,0.00034571,0.0000020 0,-0.00008789,-0.00005123,-0.00006374,0.00004048,-0.00010176,0.0000730 0,0.00006244,-0.05442601,0.22685597,0.01866340,-0.05726722,-0.06332513 ,-0.00000005,-0.00710355,0.00470519,0.00252356,-0.00244413,0.00734201, -0.00018851,0.00015379,-0.00028555,0.00826486,-0.00891991,0.00342990,- 0.00111212,0.00108199,-0.00245641,-0.00010585,0.00023848,-0.00030019,0 .00018573,0.00002231,0.00027822,0.00005314,-0.00002149,-0.00006383,0.0 0052814,0.00015928,-0.00028912,-0.00002028,-0.00002406,0.00000996,-0.0 0000212,0.00012596,0.00005554,-0.02797664,0.07410891,0.05148051,0.0000 3648,-0.00020138,-0.00019166,-0.00127868,-0.00042973,0.00335584,-0.016 61212,0.02882384,0.01635946,-0.04554711,0.04118377,0.01336213,0.000047 68,0.00005680,0.00012237,-0.00000945,0.00044801,0.00011238,-0.00072426 ,0.00055730,-0.00081390,0.00386295,-0.01447654,-0.00241983,0.00013656, 0.00014481,0.00007983,0.00002250,-0.00005314,-0.00012985,0.00001085,-0 .00004080,-0.00002526,-0.00001815,-0.00000336,0.00005810,-0.00005603,0 .00007206,-0.00015764,0.06161002,0.00010125,0.00030829,0.00025184,0.00 021246,0.00012649,-0.00255942,0.01426897,-0.01036048,-0.00998970,0.044 17575,-0.19248264,-0.05915904,-0.00033471,0.00007448,0.00000886,0.0002 2796,-0.00003963,0.00010141,0.00027099,-0.00067459,0.00075682,-0.00289 824,-0.02091497,-0.00719548,-0.00026525,-0.00027891,0.00005901,-0.0001 3056,-0.00005290,0.00012200,-0.00003699,0.00015486,0.00003513,0.000054 57,-0.00000263,-0.00003618,0.00017460,-0.00024229,0.00003315,-0.055616 10,0.22388315,-0.00014575,0.00026112,-0.00017551,0.00350199,-0.0022284 5,0.00676720,0.01254539,-0.01494933,-0.00189036,0.01419566,-0.05800730 ,-0.06283747,0.00003117,-0.00010406,0.00030370,0.00003933,-0.00013244, -0.00017457,-0.00118842,0.00060154,-0.00319448,0.00081512,-0.00311540, 0.00734970,0.00034095,0.00008774,-0.00020065,-0.00002832,0.00015292,-0 .00002139,0.00007205,0.00000386,-0.00001904,0.00001172,0.00000104,-0.0 0002419,-0.00013221,0.00008408,-0.00051745,-0.03006692,0.07738091,0.05 423568,0.00044531,-0.00012625,-0.00058076,-0.00034547,0.00012848,-0.00 019914,-0.00140151,-0.00227640,0.00070124,0.00032292,0.00059673,-0.001 69547,0.00002359,0.00004776,0.00022896,-0.00423442,0.00094754,-0.00070 683,0.01237203,0.00483209,-0.00660951,0.00005496,-0.00028744,0.0001870 0,-0.00013145,0.00045274,-0.00340585,0.00013697,0.00050842,0.00062486, -0.00001019,0.00011633,-0.00050232,0.00022279,0.00002331,-0.00027955,- 0.00009529,-0.00000193,0.00017137,0.00028910,0.00012176,0.00073796,0.0 9325111,0.00000438,0.00026896,-0.00039904,-0.00018932,0.00024127,-0.00 026746,-0.00164908,-0.00089724,-0.00023019,0.00045547,0.00085484,-0.00 017235,0.00005139,-0.00003149,0.00019550,0.00059181,0.00174852,0.00150 318,0.00173071,-0.00175514,0.01195933,0.00004242,-0.00018337,0.0001178 5,0.00176230,-0.00051090,0.00003922,-0.00010018,0.00096648,-0.00013249 ,-0.00017954,0.00008634,0.00000827,-0.00005611,0.00003702,-0.00034013, 0.00008538,-0.00007302,0.00018505,-0.00019004,-0.00023158,-0.00001992, 0.03162315,0.03258192,-0.00049763,-0.00050728,0.00014704,-0.00020442,- 0.00074011,-0.00009291,0.00166124,0.00307991,-0.00103178,-0.00145463,- 0.00029100,0.00085282,0.00036020,0.00010018,-0.00025603,0.00521597,-0. 00232903,0.00040593,-0.00007097,0.01067242,-0.02396934,0.00043633,0.00 055868,-0.00024676,-0.00346429,0.00152876,0.00038991,0.00052705,-0.000 65330,-0.00111666,0.00022479,-0.00057836,0.00001312,-0.00019846,0.0000 2180,0.00079958,-0.00003556,0.00041700,0.00005844,0.00026765,-0.000664 46,-0.00055609,-0.15742358,-0.07629274,0.39895968,-0.00086317,0.001354 30,0.00104042,-0.00114208,-0.00219117,-0.00221539,-0.03369365,-0.00399 187,-0.01542683,0.00007074,-0.00071197,0.00046199,-0.00025535,-0.00022 325,-0.00001632,0.01502600,-0.01592617,0.00042442,-0.07835008,0.006964 71,-0.02704856,-0.00013548,-0.00046734,0.00086158,0.00506341,-0.000017 42,-0.01044182,-0.00116710,0.00257745,-0.00038445,-0.00086220,0.000182 14,0.00103744,-0.00010556,0.00006672,-0.00003612,0.00035982,-0.0001989 0,-0.00042796,-0.00078945,0.00044308,-0.00092293,-0.10720840,-0.042389 56,0.15160786,0.25979000,0.00137331,-0.00126145,-0.00007347,0.00076667 ,-0.00114366,0.00195384,0.00384027,0.00916852,-0.00263161,-0.00245231, -0.00291821,0.00057994,-0.00060858,0.00045967,-0.00041233,-0.02220945, -0.01992605,-0.04331930,0.00895280,-0.02789740,-0.00766658,-0.00001984 ,0.00043743,0.00024145,-0.00774398,0.00335685,0.01771336,0.00326952,-0 .00975646,0.00306133,0.00138524,0.00010463,0.00021941,0.00004721,-0.00 062407,0.00122188,-0.00022797,-0.00029964,-0.00029324,0.00056353,0.000 36749,-0.00015745,-0.04384681,-0.02912543,0.07111291,0.02518243,0.1859 4234,0.00136018,0.00057318,-0.00076096,-0.00024726,-0.00009442,0.00030 820,-0.01891210,-0.00517353,-0.00204591,0.00191914,0.00007998,-0.00256 548,-0.00062763,0.00007630,0.00039198,-0.01104032,-0.02562122,-0.02583 663,-0.03633048,0.00475594,-0.04652523,-0.00026656,-0.00074540,0.00076 786,-0.00785811,0.00751961,-0.03172162,0.00091726,0.00109177,-0.000943 78,-0.00022955,0.00115479,-0.00178300,0.00040996,-0.00023242,-0.001144 48,0.00008577,-0.00067195,0.00006547,0.00002000,0.00076863,0.00094848, 0.15847809,0.07520594,-0.35437578,-0.08439203,-0.00215458,0.51646797,- 0.00302648,0.00035581,0.00092204,-0.04620233,-0.00725845,-0.02527078,- 0.00121979,-0.00148642,0.00090153,0.00021604,0.00102902,0.00024755,0.0 0120033,-0.00097623,0.00183975,-0.10915828,-0.00378227,-0.08269824,0.0 0286842,0.01717025,0.00807152,0.00023933,-0.00005366,-0.00019302,0.002 14045,-0.00075687,-0.00277571,0.00020116,0.01191299,-0.01904194,-0.000 38494,-0.00028679,0.00015245,-0.00111377,0.00075916,-0.00031085,-0.000 46908,0.00106413,-0.00051572,-0.00002662,-0.00032078,-0.00017080,0.006 17838,0.00796161,0.00441509,-0.04464864,0.01572850,-0.00010579,0.19185 804,-0.00128088,0.00144861,0.00042692,-0.00790085,0.00282524,-0.003895 99,-0.00321188,-0.00321900,-0.00055436,0.00104944,0.00135320,0.0002315 3,0.00052994,-0.00037659,0.00050418,0.00998747,-0.04453619,-0.00135724 ,0.01251999,-0.01799593,0.00785330,-0.00004204,-0.00034292,-0.00005542 ,0.00709946,-0.00503910,-0.00385271,0.00874374,0.00994184,0.01711204,- 0.00135085,0.00012171,-0.00033961,-0.00124973,-0.00082834,-0.00045013, 0.00027720,0.00030532,-0.00017387,-0.00031794,-0.00000684,-0.00005272, 0.00663957,-0.00408036,-0.00399232,0.01706453,-0.09377609,-0.06113337, -0.03602144,0.16582182,-0.00107413,0.00177987,0.00098283,-0.02169138,- 0.00296783,-0.00137176,-0.00226540,-0.00376653,0.00031638,0.00064263,0 .00095343,0.00065980,0.00040784,-0.00035887,0.00015285,-0.07792045,-0. 02328894,-0.12808129,0.00513893,0.00099668,0.01556480,-0.00004127,-0.0 0008952,-0.00038058,0.00623540,-0.00175021,-0.00798392,-0.02214075,0.0 2660401,-0.04853194,0.00044805,-0.00069970,0.00127485,0.00032135,0.001 97999,-0.00049654,0.00004552,0.00054230,-0.00039289,-0.00024035,-0.000 03116,-0.00024111,0.00839516,-0.01164496,-0.01760233,-0.00399996,-0.04 678372,-0.05489120,0.12055514,0.07583382,0.26628251,0.00008658,-0.0003 9883,-0.00016665,-0.00160691,-0.00188336,0.00027383,0.00337219,-0.0199 3718,-0.00439755,-0.00113471,-0.00060934,-0.00000708,0.00005371,0.0000 0937,-0.00001336,0.00022942,-0.00028096,-0.00021389,-0.04715325,0.0463 9741,0.01792569,0.00005930,-0.00001591,-0.00004386,-0.00304440,0.01011 828,0.01140240,0.00014851,-0.00002292,0.00126972,0.00011935,-0.0000084 0,0.00033416,-0.00003459,0.00013348,0.00013284,-0.00003291,-0.00004601 ,0.00000983,-0.00084826,-0.00041929,0.00033444,-0.00058604,-0.00003703 ,-0.00019106,-0.00820949,0.01672265,-0.00249167,-0.00219495,0.00124161 ,-0.00087724,0.06092246,0.00015257,-0.00014192,-0.00004680,-0.00110663 ,-0.00103357,-0.00006249,-0.00837434,-0.03044361,-0.00628073,-0.000521 51,-0.00073889,0.00016221,-0.00003829,-0.00001131,-0.00001998,-0.00030 787,0.00014786,-0.00020161,0.04328575,-0.18173426,-0.05432715,-0.00001 083,-0.00014548,-0.00010166,0.00526658,-0.00274944,-0.01069179,-0.0002 3081,0.00013277,0.00060587,-0.00016691,0.00086740,0.00024928,0.0000123 0,0.00008099,-0.00009005,-0.00002526,-0.00007648,-0.00002478,-0.000536 00,0.00040877,0.00019807,0.00073186,0.00031859,-0.00199844,0.01226044, -0.01305164,0.00616370,0.00052306,0.00048507,0.00093820,-0.05097205,0. 22772642,0.00001228,0.00000962,-0.00003943,0.00031622,0.00006545,0.000 45427,-0.00141856,-0.00323497,0.00369066,0.00014864,0.00000342,-0.0002 5739,-0.00000963,-0.00000375,0.00002583,0.00013831,-0.00047533,0.00010 070,0.01518322,-0.04892733,-0.05211436,0.00000772,-0.00001737,0.000006 42,0.01392375,-0.02292369,-0.01962068,0.00146845,0.00030219,-0.0026166 0,0.00027262,-0.00031815,-0.00044572,0.00002110,-0.00042726,-0.0002260 7,-0.00001166,-0.00000036,-0.00000525,0.00028980,0.00015537,0.00024297 ,0.00123894,-0.00033807,-0.00157102,-0.00621072,0.00928785,0.00525454, -0.00213047,0.00138489,-0.00081475,-0.02316285,0.06548210,0.06807368,- 0.00141209,0.00019298,0.00053543,-0.01887285,0.02137584,0.01360369,-0. 00277367,-0.00062011,0.00094492,-0.00004676,0.00070341,0.00022618,0.00 002445,0.00009599,0.00003898,-0.05008606,0.04979738,0.02112834,0.00082 244,0.00037054,0.00033759,0.00005599,0.00001433,-0.00004745,0.00020128 ,-0.00025131,0.00062428,0.00424480,-0.00082552,-0.00023735,-0.00016641 ,-0.00007410,-0.00015586,0.00034751,-0.00031947,-0.00008986,-0.0005726 5,-0.00056036,0.00010693,-0.00010599,-0.00002945,0.00002985,0.00071547 ,0.00048231,-0.00117535,-0.00287926,-0.00072269,-0.00068924,0.00354270 ,-0.01377792,-0.01193882,-0.00014599,0.00005793,-0.00007711,0.06710681 ,-0.00023522,0.00000696,0.00001339,0.00911918,-0.00199690,-0.00462165, -0.00039255,0.00002446,0.00006589,-0.00014953,0.00016296,0.00008729,0. 00013659,-0.00008273,-0.00006785,0.04877898,-0.16834789,-0.05169120,-0 .00013110,0.00029555,0.00016464,0.00006329,0.00001698,-0.00001817,-0.0 0019374,-0.00138001,0.00145400,0.00516534,-0.03154667,0.00275787,-0.00 001786,-0.00036830,-0.00008635,-0.00010447,-0.00012571,0.00035222,-0.0 0038090,0.00028648,0.00016315,0.00001499,-0.00003597,-0.00000436,-0.00 023112,-0.00021570,0.00055546,0.00002089,-0.00005579,-0.00156415,-0.00 556143,-0.01210115,-0.01824633,0.00000846,-0.00004120,-0.00002438,-0.0 5590978,0.21550458,0.00022115,0.00000570,-0.00018200,0.01079297,-0.009 04027,-0.00207474,0.00070843,-0.00003589,0.00009592,-0.00000977,-0.000 03531,-0.00002865,0.00004842,-0.00006517,-0.00004729,0.02010374,-0.051 62917,-0.05116570,0.00050829,0.00050889,0.00070271,-0.00000273,0.00000 288,-0.00002444,0.00079359,0.00170587,-0.00165648,-0.00259632,0.015416 82,0.00393205,-0.00021987,0.00022093,0.00023722,-0.00017525,0.00078499 ,0.00023505,0.00025485,0.00020702,0.00021106,0.00001801,-0.00003795,0. 00000511,0.00063944,0.00062299,-0.00080787,-0.00391059,-0.00190100,-0. 00160998,-0.00389154,-0.02748791,-0.02444515,-0.00011768,0.00004608,-0 .00013787,-0.02316502,0.07071063,0.07676102||-0.00000973,-0.00000336,- 0.00000031,-0.00000647,-0.00000686,-0.00001000,0.00000824,-0.00000382, 0.00000107,0.00000235,-0.00000147,0.00001691,-0.00000064,-0.00000128,0 .00000022,0.00002885,0.00000914,0.00000241,-0.00001272,0.00001730,0.00 002056,-0.00000443,0.00000125,-0.00000280,0.00001003,0.00000056,-0.000 02368,-0.00001043,-0.00000139,0.00000719,0.00000193,-0.00000171,-0.000 00044,0.00000143,0.00000433,-0.00000608,-0.00000075,-0.00000017,0.0000 0037,-0.00000380,0.00000172,-0.00000267,0.00000178,-0.00000053,0.00000 380,0.00000146,-0.00001712,-0.00001497,-0.00000416,0.00000718,0.000022 96,-0.00000040,-0.00000055,-0.00000834,-0.00000252,-0.00000321,-0.0000 0620|||@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 05 12:17:07 2017.