Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8240. 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 22-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\EXERCISE 3\endoproduct -min-pm6-jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.01065 0.18107 -0.53074 C 1.96892 1.10925 -0.55406 C 0.72852 0.80046 0.02489 C 0.53587 -0.45912 0.62363 C 1.58628 -1.39149 0.63645 C 2.81788 -1.07081 0.06492 H -0.28674 2.49411 -0.89055 H 3.97 0.42771 -0.98174 H 2.12076 2.0778 -1.02942 C -0.35725 1.83625 0.00153 C -0.78846 -0.80194 1.20242 H 1.4368 -2.37046 1.08802 H 3.62863 -1.7979 0.07696 H -0.96159 -0.27021 2.15665 S -2.08516 -0.29047 0.00742 O -1.80768 -0.98008 -1.2477 O -1.70087 1.33595 -0.04346 H -0.3294 2.45951 0.92119 H -0.88962 -1.8788 1.42353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3954 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,8) 1.0884 estimate D2E/DX2 ! ! R4 R(2,3) 1.4033 estimate D2E/DX2 ! ! R5 R(2,9) 1.0895 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,10) 1.5008 estimate D2E/DX2 ! ! R8 R(4,5) 1.4046 estimate D2E/DX2 ! ! R9 R(4,11) 1.4854 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,12) 1.0884 estimate D2E/DX2 ! ! R12 R(6,13) 1.0891 estimate D2E/DX2 ! ! R13 R(7,10) 1.1107 estimate D2E/DX2 ! ! R14 R(10,17) 1.4345 estimate D2E/DX2 ! ! R15 R(10,18) 1.1113 estimate D2E/DX2 ! ! R16 R(11,14) 1.106 estimate D2E/DX2 ! ! R17 R(11,15) 1.836 estimate D2E/DX2 ! ! R18 R(11,19) 1.104 estimate D2E/DX2 ! ! R19 R(15,16) 1.4587 estimate D2E/DX2 ! ! R20 R(15,17) 1.672 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9471 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0236 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0278 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4393 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.6396 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9205 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.5563 estimate D2E/DX2 ! ! A8 A(2,3,10) 118.7651 estimate D2E/DX2 ! ! A9 A(4,3,10) 121.6748 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.6983 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.6165 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.6638 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2569 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.8767 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8651 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0998 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.9524 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.9468 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.0476 estimate D2E/DX2 ! ! A20 A(3,10,17) 115.9403 estimate D2E/DX2 ! ! A21 A(3,10,18) 110.8583 estimate D2E/DX2 ! ! A22 A(7,10,17) 103.9377 estimate D2E/DX2 ! ! A23 A(7,10,18) 109.3238 estimate D2E/DX2 ! ! A24 A(17,10,18) 104.1838 estimate D2E/DX2 ! ! A25 A(4,11,14) 111.394 estimate D2E/DX2 ! ! A26 A(4,11,15) 108.1656 estimate D2E/DX2 ! ! A27 A(4,11,19) 112.6353 estimate D2E/DX2 ! ! A28 A(14,11,15) 108.4853 estimate D2E/DX2 ! ! A29 A(14,11,19) 106.3686 estimate D2E/DX2 ! ! A30 A(15,11,19) 109.7174 estimate D2E/DX2 ! ! A31 A(11,15,16) 107.0962 estimate D2E/DX2 ! ! A32 A(11,15,17) 97.3809 estimate D2E/DX2 ! ! A33 A(16,15,17) 112.9521 estimate D2E/DX2 ! ! A34 A(10,17,15) 123.6149 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.4486 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.2812 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.9934 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.2767 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0613 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.5687 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.6192 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0108 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.4522 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 178.8494 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.2769 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -1.4215 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0714 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -178.2593 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -179.2091 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 2.4601 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 30.7209 estimate D2E/DX2 ! ! D18 D(2,3,10,17) 149.7984 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -91.7156 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -149.993 estimate D2E/DX2 ! ! D21 D(4,3,10,17) -30.9156 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 87.5704 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.3126 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.2731 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 178.6255 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -0.9602 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -74.0771 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 45.0623 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 166.4972 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 107.6086 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -133.252 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -11.817 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.3192 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.9492 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.2666 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.3634 estimate D2E/DX2 ! ! D37 D(3,10,17,15) 3.1734 estimate D2E/DX2 ! ! D38 D(7,10,17,15) 126.5965 estimate D2E/DX2 ! ! D39 D(18,10,17,15) -118.9227 estimate D2E/DX2 ! ! D40 D(4,11,15,16) 57.5414 estimate D2E/DX2 ! ! D41 D(4,11,15,17) -59.2819 estimate D2E/DX2 ! ! D42 D(14,11,15,16) 178.5049 estimate D2E/DX2 ! ! D43 D(14,11,15,17) 61.6816 estimate D2E/DX2 ! ! D44 D(19,11,15,16) -65.68 estimate D2E/DX2 ! ! D45 D(19,11,15,17) 177.4967 estimate D2E/DX2 ! ! D46 D(11,15,17,10) 37.4221 estimate D2E/DX2 ! ! D47 D(16,15,17,10) -74.7121 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010653 0.181065 -0.530739 2 6 0 1.968924 1.109245 -0.554061 3 6 0 0.728516 0.800463 0.024893 4 6 0 0.535869 -0.459117 0.623626 5 6 0 1.586282 -1.391488 0.636445 6 6 0 2.817882 -1.070805 0.064923 7 1 0 -0.286739 2.494111 -0.890552 8 1 0 3.969997 0.427707 -0.981742 9 1 0 2.120760 2.077797 -1.029423 10 6 0 -0.357251 1.836253 0.001526 11 6 0 -0.788464 -0.801939 1.202419 12 1 0 1.436797 -2.370463 1.088020 13 1 0 3.628633 -1.797898 0.076955 14 1 0 -0.961585 -0.270205 2.156647 15 16 0 -2.085157 -0.290470 0.007422 16 8 0 -1.807680 -0.980075 -1.247699 17 8 0 -1.700872 1.335945 -0.043457 18 1 0 -0.329401 2.459511 0.921186 19 1 0 -0.889617 -1.878803 1.423534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395443 0.000000 3 C 2.429101 1.403263 0.000000 4 C 2.804808 2.429064 1.407883 0.000000 5 C 2.421585 2.795959 2.431955 1.404581 0.000000 6 C 1.399697 2.420018 2.805120 2.427734 1.395103 7 H 4.043815 2.668163 2.176517 3.419207 4.575785 8 H 1.088383 2.156780 3.414595 3.893186 3.407359 9 H 2.153645 1.089549 2.163679 3.417658 3.885450 10 C 3.790215 2.499662 1.500765 2.540353 3.820832 11 C 4.289921 3.786956 2.501097 1.485391 2.511436 12 H 3.407007 3.884322 3.418578 2.163464 1.088420 13 H 2.160436 3.406508 3.894210 3.414143 2.156246 14 H 4.817091 4.223589 2.923550 2.151327 3.171737 15 S 5.145798 4.325510 3.017813 2.697763 3.884247 16 O 5.007855 4.371399 3.349940 3.043925 3.903618 17 O 4.875414 3.712077 2.488642 2.944530 4.325106 18 H 4.295971 3.046616 2.162168 3.058696 4.310581 19 H 4.824349 4.583729 3.428267 2.165034 2.643305 6 7 8 9 10 6 C 0.000000 7 H 4.822886 0.000000 8 H 2.160651 4.732668 0.000000 9 H 3.405476 2.447173 2.478860 0.000000 10 C 4.305401 1.110654 4.655738 2.694761 0.000000 11 C 3.791031 3.936521 5.378247 4.662358 2.930554 12 H 2.154817 5.527152 4.304738 4.973770 4.700589 13 H 1.089094 5.889614 2.488109 4.303343 5.394443 14 H 4.393249 4.169206 5.887025 5.016473 3.073586 15 S 4.965080 3.434320 6.177306 4.936950 2.740191 16 O 4.809057 3.809302 5.952658 4.983058 3.405292 17 O 5.120872 2.014619 5.819281 4.015887 1.434451 18 H 4.806424 1.812570 5.121932 3.154975 1.111306 19 H 4.030414 4.984058 5.892469 5.543830 4.013373 11 12 13 14 15 11 C 0.000000 12 H 2.724911 0.000000 13 H 4.665764 2.480772 0.000000 14 H 1.106012 3.362333 5.265840 0.000000 15 S 1.836037 4.230629 5.909701 2.425282 0.000000 16 O 2.659626 4.232658 5.654825 3.579017 1.458725 17 O 2.637280 4.986248 6.183777 2.822538 1.671972 18 H 3.305584 5.145477 5.874035 3.062249 3.388221 19 H 1.103975 2.401354 4.715337 1.769243 2.440797 16 17 18 19 16 O 0.000000 17 O 2.612576 0.000000 18 H 4.326676 2.018383 0.000000 19 H 2.964125 3.625576 4.403086 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 -2.950215 0.449741 0.443802 2 6 0 -1.859745 1.302811 0.269423 3 6 0 -0.635838 0.804690 -0.202881 4 6 0 -0.509663 -0.567346 -0.492246 5 6 0 -1.609068 -1.421613 -0.306822 6 6 0 -2.823509 -0.914102 0.155651 7 1 0 0.466512 2.608810 0.314035 8 1 0 -3.896384 0.843344 0.810431 9 1 0 -1.960516 2.361484 0.506433 10 6 0 0.504444 1.760037 -0.401295 11 6 0 0.796198 -1.102865 -0.955208 12 1 0 -1.511296 -2.484799 -0.518325 13 1 0 -3.672471 -1.581193 0.298405 14 1 0 1.001363 -0.815508 -2.003348 15 16 0 2.114411 -0.397443 0.110497 16 8 0 1.795391 -0.763305 1.486088 17 8 0 1.818765 1.214499 -0.220752 18 1 0 0.513777 2.154742 -1.440103 19 1 0 0.839566 -2.205448 -0.920707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9721672 0.7881343 0.6593574 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.575097817700 0.849886384464 0.838664510560 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.514409246729 2.461956432991 0.509135600529 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 -1.201558896509 1.520643801916 -0.383390083416 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 -0.963122577750 -1.072128965202 -0.930211050698 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.040698685211 -2.686459374213 -0.579809639111 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.335657871303 -1.727402848539 0.294138190768 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 0.881579950632 4.929936108236 0.593441083287 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.363098975690 1.593688550430 1.531492850447 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.704839014428 4.462557487889 0.957020395778 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 0.953260638909 3.325987406079 -0.758337568589 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 1.504596668868 -2.084112379525 -1.805082098503 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.855936239792 -4.695590058719 -0.979492708893 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 -6.939964185721 -2.988022085612 0.563904607310 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 1.892301980007 -1.541086320845 -3.785778646168 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.995656938745 -0.751059154007 0.208809293543 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 3.392797055384 -1.442437551133 2.808298397001 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 3.436968669774 2.295069983300 -0.417160835628 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 0.970897064033 4.071872447574 -2.721399453067 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 1.586549324329 -4.167691870000 -1.739884485614 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 344.5159766940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772095068164E-01 A.U. after 22 cycles NFock= 21 Conv=0.50D-08 -V/T= 0.9978 ********************************************************************** 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 -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80821 -0.78448 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60552 -0.57989 -0.56726 Alpha occ. eigenvalues -- -0.54735 -0.52822 -0.52637 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47701 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03005 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18104 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21652 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23755 0.24177 0.27440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 1 1 C 1S 0.03572 0.31782 -0.18344 -0.29504 0.18304 2 1PX 0.02043 0.11109 -0.03773 -0.04992 -0.04416 3 1PY -0.00580 -0.04054 0.03609 -0.03474 -0.14212 4 1PZ -0.00691 -0.04201 0.01859 0.00899 -0.01203 5 2 C 1S 0.05696 0.34204 -0.09838 -0.30889 -0.19509 6 1PX 0.02430 0.02681 0.05761 0.04198 -0.16313 7 1PY -0.02306 -0.11715 0.05819 0.02390 -0.04633 8 1PZ -0.00957 -0.03181 -0.00511 -0.00846 0.04527 9 3 C 1S 0.15489 0.37769 0.06918 -0.05810 -0.39549 10 1PX 0.04274 -0.07704 0.13680 0.08759 -0.02963 11 1PY -0.03902 -0.05921 0.06419 -0.17609 -0.08995 12 1PZ -0.00762 0.00820 -0.02402 -0.06265 0.00664 13 4 C 1S 0.19456 0.34956 -0.04124 0.38889 -0.09626 14 1PX 0.05638 -0.10115 0.08501 0.08820 -0.08686 15 1PY 0.01967 0.05662 0.05000 -0.11836 -0.14881 16 1PZ 0.00798 0.03380 -0.01973 -0.05005 0.00394 17 5 C 1S 0.07679 0.32295 -0.16510 0.21087 0.25495 18 1PX 0.03218 -0.00439 0.03383 0.14501 -0.12131 19 1PY 0.03038 0.12374 -0.04252 0.00397 0.00505 20 1PZ -0.00084 0.02150 -0.01827 -0.04449 0.03820 21 6 C 1S 0.03878 0.31540 -0.19845 -0.10288 0.37637 22 1PX 0.02194 0.09701 -0.04158 0.05713 0.03211 23 1PY 0.00956 0.07478 -0.03666 -0.10402 0.00181 24 1PZ -0.00437 -0.01678 0.00614 -0.03641 -0.00978 25 7 H 1S 0.04193 0.06476 0.13037 -0.08936 -0.12503 26 8 H 1S 0.00740 0.09045 -0.05953 -0.11854 0.07473 27 9 H 1S 0.01624 0.10328 -0.01906 -0.13360 -0.10108 28 10 C 1S 0.13840 0.17021 0.36039 -0.16171 -0.27352 29 1PX 0.03385 -0.04595 0.14919 -0.02100 0.20559 30 1PY -0.07554 -0.04640 -0.08138 -0.02183 -0.00200 31 1PZ 0.01618 0.00655 0.01608 -0.02696 0.00381 32 11 C 1S 0.23713 0.08122 0.03028 0.44594 -0.06255 33 1PX 0.02372 -0.08406 0.00718 -0.09485 0.03074 34 1PY 0.05885 0.02475 0.04056 0.01500 -0.02363 35 1PZ 0.07845 -0.00228 -0.01662 0.01393 -0.00405 36 12 H 1S 0.02611 0.09301 -0.05303 0.10822 0.10440 37 13 H 1S 0.00834 0.08982 -0.06507 -0.03929 0.15808 38 14 H 1S 0.08259 0.03725 0.02933 0.18717 -0.02677 39 15 S 1S 0.57344 -0.16794 -0.05312 0.02662 0.08317 40 1PX -0.18067 0.00705 -0.02525 -0.06854 0.01273 41 1PY 0.00912 0.03226 0.17728 -0.05010 0.14031 42 1PZ 0.17274 -0.12589 -0.18239 -0.16483 -0.05021 43 1D 0 0.04643 -0.02785 -0.04172 -0.02204 -0.01827 44 1D+1 -0.00803 0.01164 0.01764 0.02247 0.00242 45 1D-1 -0.03034 0.01487 0.01050 0.01859 -0.00606 46 1D+2 -0.01173 0.00535 -0.01146 0.00945 -0.02365 47 1D-2 0.00446 -0.00419 -0.01567 0.00950 -0.00717 48 16 O 1S 0.47866 -0.25611 -0.33200 -0.23452 -0.09925 49 1PX 0.03298 -0.02937 -0.03627 -0.03361 -0.00040 50 1PY 0.07710 -0.02916 -0.00913 -0.03137 0.01706 51 1PZ -0.26291 0.10948 0.11420 0.04294 0.01595 52 17 O 1S 0.28675 0.04786 0.62555 -0.17021 0.43314 53 1PX -0.06856 -0.05932 -0.19121 0.05577 0.05896 54 1PY -0.12482 0.03423 -0.00035 -0.04994 -0.09653 55 1PZ 0.03421 -0.02234 -0.02796 -0.01732 0.01977 56 18 H 1S 0.04503 0.06657 0.13794 -0.06163 -0.12116 57 19 H 1S 0.08333 0.02788 -0.00768 0.19465 -0.01525 6 7 8 9 10 O O O O O Eigenvalues -- -0.92023 -0.86486 -0.80821 -0.78448 -0.70461 1 1 C 1S -0.28325 0.24963 -0.17783 -0.18811 -0.20468 2 1PX -0.04487 -0.12302 -0.02665 0.12726 0.08331 3 1PY -0.14700 -0.12007 -0.20096 0.17254 -0.14029 4 1PZ -0.01336 0.01472 -0.02880 -0.00641 -0.05253 5 2 C 1S -0.30933 -0.13755 -0.13247 0.31340 0.11181 6 1PX 0.11910 -0.12388 0.21330 0.04143 0.23509 7 1PY 0.02667 0.02523 -0.00370 0.18038 0.01846 8 1PZ -0.03192 0.04040 -0.06721 0.02103 -0.07043 9 3 C 1S 0.02667 -0.18254 0.23769 -0.13991 0.16361 10 1PX 0.12861 0.17100 0.06495 -0.14601 -0.15111 11 1PY 0.00844 0.14587 0.07417 0.30332 0.05243 12 1PZ -0.04356 -0.03745 -0.00942 0.10263 0.05278 13 4 C 1S 0.07491 -0.19302 -0.16122 -0.25308 -0.12623 14 1PX -0.15117 0.19073 -0.00129 -0.08269 0.11634 15 1PY -0.03962 -0.07806 0.20597 -0.26098 0.12341 16 1PZ 0.03225 -0.07521 0.05510 -0.01390 -0.05462 17 5 C 1S 0.34553 -0.12295 -0.03922 0.32050 -0.14930 18 1PX -0.05208 -0.13262 -0.23154 -0.06167 -0.21539 19 1PY -0.00055 -0.06397 0.00271 -0.18307 -0.01256 20 1PZ 0.01350 0.02907 0.07555 -0.01228 0.05114 21 6 C 1S 0.16988 0.27187 0.26244 -0.05536 0.20893 22 1PX 0.10192 -0.13743 -0.02772 0.15719 -0.07410 23 1PY -0.15997 0.06582 -0.10312 -0.21822 -0.12488 24 1PZ -0.06098 0.05359 -0.00963 -0.08695 -0.00473 25 7 H 1S 0.13758 0.16293 -0.01146 0.10595 -0.12048 26 8 H 1S -0.13803 0.15175 -0.11406 -0.11383 -0.18172 27 9 H 1S -0.13455 -0.03366 -0.08264 0.24652 0.03863 28 10 C 1S 0.29788 0.32568 0.02521 0.07282 -0.19852 29 1PX 0.03506 0.01378 -0.24015 -0.03424 0.01501 30 1PY 0.03576 0.08801 -0.06863 0.12857 -0.10316 31 1PZ -0.00677 -0.03946 0.00172 0.02829 0.04933 32 11 C 1S -0.26094 0.32740 -0.12667 0.09282 0.24587 33 1PX -0.08941 0.08034 0.17924 0.12727 0.02550 34 1PY -0.02482 -0.04388 0.10274 -0.13031 -0.09307 35 1PZ 0.00392 -0.04208 0.05285 -0.02629 -0.19546 36 12 H 1S 0.15214 -0.02693 -0.04103 0.24964 -0.07714 37 13 H 1S 0.08224 0.16478 0.16597 -0.02450 0.17947 38 14 H 1S -0.13011 0.17204 -0.05209 0.05156 0.21435 39 15 S 1S -0.22251 0.00795 0.35016 0.15173 -0.29712 40 1PX 0.05612 -0.07151 -0.02060 0.00508 -0.00106 41 1PY -0.06071 -0.17855 0.09493 -0.02703 -0.02839 42 1PZ 0.18551 -0.07074 -0.11449 -0.05801 -0.01111 43 1D 0 0.02962 0.01205 -0.02341 -0.00319 0.00671 44 1D+1 -0.02319 0.01483 0.01149 0.00597 0.00561 45 1D-1 -0.01075 0.01950 0.00230 0.00735 0.00313 46 1D+2 0.01404 0.02817 -0.01680 -0.00666 -0.00350 47 1D-2 -0.00425 0.01285 -0.00615 0.00658 0.00745 48 16 O 1S 0.29131 -0.02802 -0.32224 -0.11928 0.30772 49 1PX 0.02086 -0.01789 0.00583 0.01219 -0.03203 50 1PY 0.00053 -0.04206 0.04360 -0.00284 -0.06212 51 1PZ -0.00101 -0.01521 -0.08312 -0.04580 0.17362 52 17 O 1S -0.03996 -0.24067 -0.19235 -0.00984 0.20684 53 1PX -0.14976 -0.16743 0.10768 0.03658 0.05968 54 1PY 0.20095 0.15141 -0.28472 -0.01872 0.09288 55 1PZ -0.02205 -0.06614 0.04777 0.01341 -0.01947 56 18 H 1S 0.13886 0.18011 -0.00251 0.04492 -0.14354 57 19 H 1S -0.10165 0.17165 -0.11245 0.12374 0.16663 11 12 13 14 15 O O O O O Eigenvalues -- -0.64915 -0.61400 -0.60552 -0.57989 -0.56726 1 1 C 1S -0.07063 0.06365 -0.04048 0.15699 -0.04728 2 1PX 0.28188 -0.00394 -0.09852 -0.02965 0.26678 3 1PY -0.09112 -0.20530 -0.17934 0.03640 0.00386 4 1PZ -0.09964 -0.06057 0.04069 0.05133 -0.05668 5 2 C 1S 0.00092 -0.12166 0.00731 -0.13427 0.03490 6 1PX 0.01967 0.13009 0.21939 0.02449 -0.20409 7 1PY -0.24668 -0.14399 0.06643 -0.25650 0.05542 8 1PZ -0.04392 -0.11204 0.03033 0.01167 0.12428 9 3 C 1S -0.06495 -0.00211 0.01743 0.16372 -0.19074 10 1PX -0.20312 -0.11455 -0.07732 0.15206 0.15265 11 1PY -0.14762 0.17601 0.05843 0.09803 -0.03117 12 1PZ 0.05716 -0.03227 0.22029 0.10874 0.04616 13 4 C 1S -0.07895 -0.03196 0.09511 -0.20777 0.04343 14 1PX -0.16264 -0.18180 0.04125 -0.06419 0.13269 15 1PY 0.08483 -0.15903 -0.16563 0.03852 -0.02845 16 1PZ 0.10259 -0.07629 0.10418 0.10117 -0.04462 17 5 C 1S -0.05144 -0.00933 -0.09747 0.13774 -0.03226 18 1PX -0.07158 0.15478 0.18498 -0.02252 -0.17057 19 1PY 0.23883 0.15514 0.04433 -0.19480 0.21826 20 1PZ 0.07874 -0.06576 0.01971 0.01282 0.09280 21 6 C 1S -0.01634 -0.04390 0.06571 -0.14789 0.07915 22 1PX 0.22501 0.03875 -0.20317 0.18037 0.23949 23 1PY 0.13191 0.28160 0.05841 0.11924 0.02076 24 1PZ -0.03986 0.01503 0.11117 -0.00572 -0.06158 25 7 H 1S 0.01752 0.16290 0.21591 -0.02931 0.21921 26 8 H 1S -0.23488 -0.02917 0.00260 0.12012 -0.19930 27 9 H 1S -0.16147 -0.17346 0.04353 -0.24548 0.09352 28 10 C 1S -0.00887 0.10823 -0.03846 0.00489 0.06933 29 1PX 0.26721 -0.22734 0.03999 -0.07663 -0.02025 30 1PY 0.09816 0.26273 0.11253 -0.28910 0.10211 31 1PZ -0.03268 -0.06266 0.41940 0.29190 0.28512 32 11 C 1S 0.02796 0.04666 0.00634 0.02164 0.05163 33 1PX 0.25742 -0.01506 -0.13109 0.19407 -0.12622 34 1PY -0.07229 -0.18363 -0.18444 -0.16196 0.24061 35 1PZ 0.03624 -0.21981 0.22661 -0.06385 -0.09509 36 12 H 1S -0.18725 -0.08275 -0.06591 0.20296 -0.19401 37 13 H 1S -0.17747 -0.15620 0.12528 -0.22500 -0.10391 38 14 H 1S 0.01103 0.12639 -0.18949 0.04478 0.10864 39 15 S 1S 0.14037 0.01168 0.02141 -0.07916 -0.06591 40 1PX -0.03524 0.17937 -0.01277 -0.08760 -0.08645 41 1PY -0.26571 0.19154 -0.06904 0.01363 0.22387 42 1PZ -0.05220 0.02042 0.13567 -0.03922 0.02110 43 1D 0 0.02364 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0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.36789 52 17 O 1S 0.00000 1.86245 53 1PX 0.00000 0.00000 1.38011 54 1PY 0.00000 0.00000 0.00000 1.46554 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.87777 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 0.86074 57 19 H 1S 0.00000 0.81078 Gross orbital populations: 1 1 1 C 1S 1.10479 2 1PX 1.04667 3 1PY 0.99013 4 1PZ 1.02285 5 2 C 1S 1.10515 6 1PX 0.97072 7 1PY 1.06044 8 1PZ 0.98889 9 3 C 1S 1.10108 10 1PX 0.98443 11 1PY 0.98574 12 1PZ 1.04007 13 4 C 1S 1.07874 14 1PX 0.92137 15 1PY 0.94389 16 1PZ 0.95550 17 5 C 1S 1.10822 18 1PX 0.98560 19 1PY 1.06835 20 1PZ 1.03208 21 6 C 1S 1.10528 22 1PX 1.02437 23 1PY 1.00491 24 1PZ 0.97660 25 7 H 1S 0.85356 26 8 H 1S 0.85009 27 9 H 1S 0.85288 28 10 C 1S 1.09685 29 1PX 0.80118 30 1PY 0.99354 31 1PZ 1.11940 32 11 C 1S 1.13317 33 1PX 1.11516 34 1PY 1.18800 35 1PZ 1.17274 36 12 H 1S 0.84621 37 13 H 1S 0.85443 38 14 H 1S 0.80711 39 15 S 1S 1.83437 40 1PX 1.07473 41 1PY 0.73858 42 1PZ 0.76694 43 1D 0 0.09151 44 1D+1 0.09339 45 1D-1 0.10803 46 1D+2 0.05196 47 1D-2 0.01775 48 16 O 1S 1.88394 49 1PX 1.77188 50 1PY 1.65146 51 1PZ 1.36789 52 17 O 1S 1.86245 53 1PX 1.38011 54 1PY 1.46554 55 1PZ 1.87777 56 18 H 1S 0.86074 57 19 H 1S 0.81078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164439 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125214 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.111313 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.899499 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.194254 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111159 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853555 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850091 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852885 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.010970 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.609074 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846206 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854430 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.807114 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.777247 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.675161 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.585867 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860742 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.810779 Mulliken charges: 1 1 C -0.164439 2 C -0.125214 3 C -0.111313 4 C 0.100501 5 C -0.194254 6 C -0.111159 7 H 0.146445 8 H 0.149909 9 H 0.147115 10 C -0.010970 11 C -0.609074 12 H 0.153794 13 H 0.145570 14 H 0.192886 15 S 1.222753 16 O -0.675161 17 O -0.585867 18 H 0.139258 19 H 0.189221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014531 2 C 0.021901 3 C -0.111313 4 C 0.100501 5 C -0.040460 6 C 0.034411 10 C 0.274733 11 C -0.226967 15 S 1.222753 16 O -0.675161 17 O -0.585867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6186 Y= 0.1593 Z= -3.7737 Tot= 3.8274 N-N= 3.445159766940D+02 E-N=-6.173539760267D+02 KE=-3.445376941357D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160611 -0.946815 2 O -1.103384 -1.079043 3 O -1.066607 -0.930361 4 O -0.999374 -0.990459 5 O -0.981919 -0.939562 6 O -0.920229 -0.884582 7 O -0.864859 -0.843793 8 O -0.808206 -0.729557 9 O -0.784476 -0.773750 10 O -0.704605 -0.677327 11 O -0.649154 -0.585667 12 O -0.614000 -0.546830 13 O -0.605520 -0.563892 14 O -0.579894 -0.574283 15 O -0.567263 -0.527913 16 O -0.547350 -0.484174 17 O -0.528225 -0.507400 18 O -0.526367 -0.456198 19 O -0.514896 -0.487286 20 O -0.490340 -0.426838 21 O -0.477014 -0.449578 22 O -0.468105 -0.387540 23 O -0.447664 -0.433650 24 O -0.439972 -0.360049 25 O -0.406694 -0.299229 26 O -0.398218 -0.294318 27 O -0.359301 -0.384734 28 O -0.351567 -0.381438 29 O -0.323500 -0.280619 30 V 0.000634 -0.244978 31 V 0.004608 -0.274509 32 V 0.011890 -0.160572 33 V 0.030055 -0.154382 34 V 0.053171 -0.121442 35 V 0.090119 -0.236929 36 V 0.115159 -0.137753 37 V 0.123884 -0.211234 38 V 0.138620 -0.195345 39 V 0.160813 -0.229684 40 V 0.169832 -0.217465 41 V 0.174435 -0.173054 42 V 0.178790 -0.214515 43 V 0.181035 -0.221547 44 V 0.188141 -0.220738 45 V 0.193079 -0.243364 46 V 0.200373 -0.248420 47 V 0.202286 -0.261643 48 V 0.209569 -0.247688 49 V 0.211050 -0.232281 50 V 0.216524 -0.130312 51 V 0.220709 -0.229565 52 V 0.222611 -0.147356 53 V 0.223792 -0.208096 54 V 0.227153 -0.189567 55 V 0.237553 -0.121035 56 V 0.241774 -0.103812 57 V 0.274399 -0.031708 Total kinetic energy from orbitals=-3.445376941357D+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 0.000034439 0.000034673 0.000063711 2 6 0.000027544 -0.000038319 -0.000017725 3 6 -0.000026409 -0.000000208 -0.000070519 4 6 0.000020445 -0.000043408 -0.000045458 5 6 0.000042617 0.000026231 0.000033275 6 6 0.000058602 0.000034080 0.000099296 7 1 -0.000058528 -0.000154009 0.000127723 8 1 -0.000000988 0.000004999 0.000011010 9 1 0.000001912 -0.000005673 -0.000002810 10 6 -0.000135103 0.000024624 -0.000184691 11 6 0.000014078 -0.000083552 -0.000065530 12 1 0.000003346 0.000005563 0.000004343 13 1 -0.000002576 0.000013837 0.000014333 14 1 0.000004855 -0.000022390 -0.000015991 15 16 -0.000073856 -0.000019815 0.000051920 16 8 -0.000108918 0.000198363 -0.000022290 17 8 0.000217627 0.000117984 0.000248908 18 1 -0.000021106 -0.000099447 -0.000211437 19 1 0.000002019 0.000006467 -0.000018068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248908 RMS 0.000082221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262884 RMS 0.000093649 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01076 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04492 0.05771 0.06619 0.07164 Eigenvalues --- 0.08011 0.09314 0.10238 0.12345 0.12453 Eigenvalues --- 0.15146 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21048 0.21783 0.22000 0.22649 0.23133 Eigenvalues --- 0.24052 0.24654 0.31305 0.32462 0.32531 Eigenvalues --- 0.33026 0.33108 0.33246 0.34865 0.34918 Eigenvalues --- 0.34996 0.35000 0.37455 0.39569 0.40418 Eigenvalues --- 0.41478 0.44352 0.45262 0.45801 0.46253 Eigenvalues --- 0.92147 RFO step: Lambda=-2.13194562D-05 EMin= 1.07648545D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00688775 RMS(Int)= 0.00002374 Iteration 2 RMS(Cart)= 0.00002885 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63701 0.00000 0.00000 -0.00006 -0.00006 2.63694 R2 2.64504 0.00000 0.00000 -0.00011 -0.00011 2.64494 R3 2.05675 0.00000 0.00000 -0.00001 -0.00001 2.05673 R4 2.65178 0.00003 0.00000 0.00012 0.00012 2.65190 R5 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R6 2.66051 -0.00002 0.00000 0.00022 0.00021 2.66073 R7 2.83604 0.00001 0.00000 0.00006 0.00006 2.83609 R8 2.65427 0.00003 0.00000 0.00012 0.00012 2.65439 R9 2.80698 0.00007 0.00000 0.00040 0.00040 2.80738 R10 2.63636 0.00001 0.00000 -0.00002 -0.00002 2.63635 R11 2.05682 0.00000 0.00000 -0.00001 -0.00001 2.05680 R12 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R13 2.09883 -0.00020 0.00000 -0.00061 -0.00061 2.09822 R14 2.71072 -0.00023 0.00000 -0.00075 -0.00075 2.70997 R15 2.10006 -0.00023 0.00000 -0.00071 -0.00071 2.09935 R16 2.09006 -0.00003 0.00000 -0.00008 -0.00008 2.08998 R17 3.46961 0.00010 0.00000 0.00051 0.00051 3.47011 R18 2.08621 -0.00001 0.00000 -0.00003 -0.00003 2.08618 R19 2.75659 -0.00010 0.00000 -0.00010 -0.00010 2.75649 R20 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 A1 2.09347 -0.00001 0.00000 -0.00011 -0.00011 2.09336 A2 2.09481 0.00000 0.00000 0.00005 0.00005 2.09485 A3 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A4 2.10206 0.00001 0.00000 0.00028 0.00028 2.10234 A5 2.08811 -0.00001 0.00000 -0.00016 -0.00016 2.08795 A6 2.09301 0.00000 0.00000 -0.00011 -0.00011 2.09289 A7 2.08665 0.00000 0.00000 -0.00016 -0.00016 2.08649 A8 2.07284 0.00007 0.00000 -0.00060 -0.00060 2.07224 A9 2.12363 -0.00007 0.00000 0.00072 0.00070 2.12433 A10 2.08913 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A11 2.08770 -0.00007 0.00000 0.00100 0.00099 2.08869 A12 2.10598 0.00008 0.00000 -0.00063 -0.00063 2.10535 A13 2.09888 0.00001 0.00000 0.00031 0.00031 2.09918 A14 2.09224 0.00000 0.00000 -0.00014 -0.00014 2.09210 A15 2.09204 -0.00001 0.00000 -0.00015 -0.00015 2.09189 A16 2.09614 0.00000 0.00000 -0.00009 -0.00009 2.09604 A17 2.09356 0.00000 0.00000 0.00004 0.00004 2.09361 A18 2.09347 0.00000 0.00000 0.00005 0.00005 2.09352 A19 1.95560 0.00004 0.00000 0.00049 0.00049 1.95609 A20 2.02354 0.00023 0.00000 0.00176 0.00175 2.02529 A21 1.93484 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A22 1.81406 -0.00003 0.00000 0.00006 0.00007 1.81412 A23 1.90806 0.00001 0.00000 -0.00020 -0.00020 1.90786 A24 1.81835 -0.00017 0.00000 -0.00132 -0.00132 1.81703 A25 1.94419 -0.00007 0.00000 -0.00113 -0.00112 1.94307 A26 1.88785 0.00022 0.00000 0.00291 0.00290 1.89075 A27 1.96586 -0.00005 0.00000 -0.00012 -0.00012 1.96574 A28 1.89343 -0.00018 0.00000 -0.00164 -0.00164 1.89179 A29 1.85648 0.00003 0.00000 -0.00052 -0.00052 1.85596 A30 1.91493 0.00005 0.00000 0.00035 0.00036 1.91529 A31 1.86918 0.00026 0.00000 0.00175 0.00175 1.87093 A32 1.69962 -0.00009 0.00000 0.00057 0.00056 1.70018 A33 1.97139 -0.00016 0.00000 -0.00119 -0.00118 1.97020 A34 2.15749 0.00002 0.00000 0.00045 0.00044 2.15793 D1 0.00783 0.00005 0.00000 0.00190 0.00190 0.00973 D2 -3.12905 -0.00002 0.00000 -0.00173 -0.00172 -3.13077 D3 -3.14148 0.00006 0.00000 0.00241 0.00241 -3.13907 D4 0.00483 -0.00002 0.00000 -0.00122 -0.00122 0.00361 D5 -0.00107 0.00002 0.00000 0.00083 0.00083 -0.00023 D6 3.13407 0.00000 0.00000 0.00045 0.00045 3.13452 D7 -3.13495 0.00002 0.00000 0.00033 0.00033 -3.13462 D8 0.00019 0.00000 0.00000 -0.00006 -0.00006 0.00013 D9 -0.00789 -0.00008 0.00000 -0.00298 -0.00298 -0.01087 D10 3.12151 -0.00013 0.00000 -0.00772 -0.00771 3.11380 D11 3.12897 0.00000 0.00000 0.00065 0.00065 3.12963 D12 -0.02481 -0.00005 0.00000 -0.00408 -0.00408 -0.02889 D13 0.00125 0.00003 0.00000 0.00135 0.00135 0.00259 D14 -3.11121 -0.00001 0.00000 -0.00341 -0.00341 -3.11463 D15 -3.12779 0.00008 0.00000 0.00624 0.00624 -3.12155 D16 0.04294 0.00004 0.00000 0.00147 0.00147 0.04441 D17 0.53618 0.00006 0.00000 0.00988 0.00988 0.54606 D18 2.61447 0.00022 0.00000 0.01163 0.01164 2.62611 D19 -1.60074 0.00009 0.00000 0.01044 0.01044 -1.59030 D20 -2.61787 0.00001 0.00000 0.00503 0.00503 -2.61284 D21 -0.53958 0.00017 0.00000 0.00679 0.00679 -0.53279 D22 1.52839 0.00003 0.00000 0.00559 0.00559 1.53398 D23 0.00546 0.00004 0.00000 0.00136 0.00136 0.00682 D24 -3.12891 -0.00002 0.00000 -0.00179 -0.00179 -3.13070 D25 3.11760 0.00008 0.00000 0.00620 0.00620 3.12380 D26 -0.01676 0.00002 0.00000 0.00305 0.00305 -0.01371 D27 -1.29289 -0.00007 0.00000 -0.00601 -0.00601 -1.29890 D28 0.78648 -0.00020 0.00000 -0.00685 -0.00686 0.77963 D29 2.90592 -0.00002 0.00000 -0.00448 -0.00448 2.90145 D30 1.87812 -0.00011 0.00000 -0.01083 -0.01083 1.86730 D31 -2.32569 -0.00024 0.00000 -0.01167 -0.01167 -2.33736 D32 -0.20625 -0.00006 0.00000 -0.00929 -0.00929 -0.21554 D33 -0.00557 -0.00007 0.00000 -0.00246 -0.00246 -0.00803 D34 -3.14071 -0.00005 0.00000 -0.00208 -0.00208 3.14040 D35 3.12879 0.00000 0.00000 0.00069 0.00069 3.12948 D36 -0.00634 0.00002 0.00000 0.00107 0.00107 -0.00527 D37 0.05539 -0.00021 0.00000 -0.00859 -0.00859 0.04680 D38 2.20953 -0.00004 0.00000 -0.00683 -0.00683 2.20270 D39 -2.07559 -0.00010 0.00000 -0.00753 -0.00753 -2.08312 D40 1.00429 0.00001 0.00000 0.00426 0.00426 1.00855 D41 -1.03466 0.00014 0.00000 0.00479 0.00479 -1.02987 D42 3.11550 -0.00006 0.00000 0.00365 0.00365 3.11915 D43 1.07655 0.00007 0.00000 0.00418 0.00418 1.08073 D44 -1.14633 -0.00010 0.00000 0.00231 0.00231 -1.14402 D45 3.09790 0.00003 0.00000 0.00284 0.00284 3.10074 D46 0.65314 0.00001 0.00000 0.00280 0.00279 0.65593 D47 -1.30397 -0.00019 0.00000 0.00090 0.00090 -1.30307 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036023 0.001800 NO RMS Displacement 0.006887 0.001200 NO Predicted change in Energy=-1.069236D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.013038 0.182376 -0.527837 2 6 0 1.969015 1.107767 -0.556832 3 6 0 0.727661 0.797921 0.019672 4 6 0 0.535324 -0.461700 0.618685 5 6 0 1.587634 -1.391961 0.635421 6 6 0 2.821042 -1.068903 0.069182 7 1 0 -0.290547 2.489833 -0.896003 8 1 0 3.973667 0.430903 -0.975036 9 1 0 2.120873 2.076484 -1.031838 10 6 0 -0.356672 1.835301 -0.001546 11 6 0 -0.788181 -0.805600 1.199266 12 1 0 1.439075 -2.370313 1.088635 13 1 0 3.633654 -1.793793 0.086089 14 1 0 -0.956671 -0.278419 2.156796 15 16 0 -2.091281 -0.285666 0.014524 16 8 0 -1.826742 -0.971019 -1.245646 17 8 0 -1.701827 1.339371 -0.034997 18 1 0 -0.321663 2.461543 0.915384 19 1 0 -0.889851 -1.883289 1.416003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395411 0.000000 3 C 2.429323 1.403326 0.000000 4 C 2.805068 2.429102 1.407997 0.000000 5 C 2.421462 2.795632 2.431931 1.404643 0.000000 6 C 1.399639 2.419862 2.805304 2.427994 1.395094 7 H 4.046428 2.670349 2.176642 3.418756 4.576150 8 H 1.088376 2.156773 3.414778 3.893442 3.407280 9 H 2.153514 1.089543 2.163663 3.417685 3.885126 10 C 3.789999 2.499294 1.500795 2.540976 3.821162 11 C 4.290483 3.787741 2.502099 1.485600 2.511222 12 H 3.406840 3.883998 3.418553 2.163429 1.088414 13 H 2.160396 3.406379 3.894379 3.414348 2.156254 14 H 4.814371 4.224326 2.926223 2.150681 3.166709 15 S 5.154346 4.330602 3.020036 2.700936 3.891506 16 O 5.026832 4.382190 3.354870 3.051966 3.920915 17 O 4.879701 3.714975 2.489692 2.945506 4.327839 18 H 4.289256 3.040943 2.161253 3.060687 4.309674 19 H 4.824731 4.583842 3.428553 2.165123 2.643605 6 7 8 9 10 6 C 0.000000 7 H 4.824745 0.000000 8 H 2.160637 4.735923 0.000000 9 H 3.405281 2.450358 2.478711 0.000000 10 C 4.305493 1.110333 4.655305 2.694049 0.000000 11 C 3.791162 3.936708 5.378822 4.663349 2.933003 12 H 2.154713 5.527332 4.304615 4.973455 4.701106 13 H 1.089078 5.891800 2.488145 4.303174 5.394507 14 H 4.387951 4.174509 5.883855 5.018389 3.079976 15 S 4.974672 3.431486 6.186784 4.941343 2.740006 16 O 4.831175 3.802583 5.973556 4.991658 3.403576 17 O 5.125132 2.014102 5.824107 4.018714 1.434053 18 H 4.801739 1.811875 5.113418 3.147368 1.110929 19 H 4.030866 4.982844 5.892908 5.544023 4.015176 11 12 13 14 15 11 C 0.000000 12 H 2.724195 0.000000 13 H 4.665652 2.480655 0.000000 14 H 1.105972 3.355084 5.258828 0.000000 15 S 1.836304 4.238264 5.920679 2.424195 0.000000 16 O 2.661497 4.251172 5.680352 3.579572 1.458670 17 O 2.638002 4.988945 6.188597 2.824262 1.671787 18 H 3.312469 5.145585 5.868572 3.074366 3.389728 19 H 1.103958 2.401721 4.715801 1.768854 2.441306 16 17 18 19 16 O 0.000000 17 O 2.611355 0.000000 18 H 4.326407 2.016766 0.000000 19 H 2.965532 3.626326 4.410331 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 -2.954817 0.451411 0.440596 2 6 0 -1.861998 1.302276 0.270461 3 6 0 -0.637259 0.802172 -0.197763 4 6 0 -0.511682 -0.570703 -0.483950 5 6 0 -1.613088 -1.423005 -0.300895 6 6 0 -2.829133 -0.912879 0.154402 7 1 0 0.468299 2.605524 0.315496 8 1 0 -3.902115 0.847167 0.801936 9 1 0 -1.962561 2.361640 0.504427 10 6 0 0.501946 1.757862 -0.400867 11 6 0 0.793242 -1.109111 -0.946871 12 1 0 -1.516425 -2.486468 -0.511482 13 1 0 -3.679998 -1.578308 0.293405 14 1 0 0.993779 -0.829371 -1.997920 15 16 0 2.118357 -0.395857 0.105437 16 8 0 1.812168 -0.753574 1.486019 17 8 0 1.817921 1.213940 -0.230965 18 1 0 0.504540 2.153878 -1.438811 19 1 0 0.836793 -2.211421 -0.905153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9768003 0.7856397 0.6573884 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 344.4164777037 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\EXERCISE 3\endoproduct-min-pm6-jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001477 -0.000729 -0.000226 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772257016339E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9978 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 0.000006435 0.000004402 -0.000017763 2 6 0.000023325 0.000087320 0.000164266 3 6 -0.000050405 -0.000150542 0.000101639 4 6 -0.000059713 0.000052642 -0.000008978 5 6 0.000027418 0.000082887 0.000169626 6 6 -0.000002570 -0.000041197 -0.000033002 7 1 0.000031758 -0.000086678 -0.000048106 8 1 -0.000002661 0.000002616 -0.000003983 9 1 -0.000027926 -0.000022121 -0.000076552 10 6 -0.000099774 -0.000059117 -0.000287871 11 6 0.000012045 0.000057409 -0.000310183 12 1 -0.000019954 -0.000027864 -0.000050304 13 1 0.000001959 0.000008199 0.000021109 14 1 0.000006929 0.000012577 0.000061731 15 16 0.000024526 -0.000133847 0.000082617 16 8 0.000010146 0.000130416 0.000043014 17 8 0.000088704 0.000007393 0.000295956 18 1 0.000040218 0.000079698 0.000000318 19 1 -0.000010461 -0.000004195 -0.000103533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310183 RMS 0.000093425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178096 RMS 0.000057035 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.62D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 5.0454D-01 1.1251D-01 Trust test= 1.51D+00 RLast= 3.75D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00374 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02552 0.04530 0.05850 0.06597 0.07169 Eigenvalues --- 0.07738 0.09340 0.10253 0.12377 0.12479 Eigenvalues --- 0.15036 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21106 0.21693 0.22000 0.22644 0.23618 Eigenvalues --- 0.24407 0.24776 0.31305 0.32504 0.32656 Eigenvalues --- 0.33033 0.33246 0.34526 0.34875 0.34918 Eigenvalues --- 0.34999 0.35003 0.37597 0.39524 0.40649 Eigenvalues --- 0.41477 0.44350 0.45288 0.45804 0.46259 Eigenvalues --- 0.92107 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.44034307D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08345 -1.08345 Iteration 1 RMS(Cart)= 0.01383566 RMS(Int)= 0.00010887 Iteration 2 RMS(Cart)= 0.00012931 RMS(Int)= 0.00002389 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63694 0.00001 -0.00007 -0.00002 -0.00008 2.63687 R2 2.64494 0.00002 -0.00012 -0.00003 -0.00014 2.64480 R3 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R4 2.65190 -0.00002 0.00013 -0.00004 0.00008 2.65198 R5 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05899 R6 2.66073 -0.00015 0.00023 -0.00030 -0.00008 2.66065 R7 2.83609 -0.00003 0.00006 -0.00010 -0.00005 2.83604 R8 2.65439 -0.00002 0.00013 -0.00004 0.00008 2.65448 R9 2.80738 -0.00015 0.00043 -0.00068 -0.00025 2.80713 R10 2.63635 0.00000 -0.00002 -0.00004 -0.00006 2.63629 R11 2.05680 0.00001 -0.00001 0.00004 0.00003 2.05684 R12 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R13 2.09822 -0.00001 -0.00066 0.00002 -0.00064 2.09758 R14 2.70997 -0.00007 -0.00081 -0.00048 -0.00129 2.70867 R15 2.09935 0.00005 -0.00077 0.00040 -0.00038 2.09898 R16 2.08998 0.00006 -0.00008 0.00038 0.00030 2.09028 R17 3.47011 -0.00018 0.00055 -0.00171 -0.00116 3.46896 R18 2.08618 -0.00002 -0.00003 -0.00009 -0.00012 2.08605 R19 2.75649 -0.00010 -0.00011 -0.00020 -0.00032 2.75617 R20 3.15922 -0.00002 -0.00038 -0.00041 -0.00078 3.15844 A1 2.09336 -0.00002 -0.00012 -0.00016 -0.00028 2.09307 A2 2.09485 0.00000 0.00005 0.00003 0.00007 2.09493 A3 2.09495 0.00001 0.00008 0.00014 0.00021 2.09516 A4 2.10234 -0.00001 0.00030 0.00028 0.00057 2.10291 A5 2.08795 0.00001 -0.00017 -0.00009 -0.00026 2.08768 A6 2.09289 0.00000 -0.00012 -0.00019 -0.00031 2.09259 A7 2.08649 0.00002 -0.00018 -0.00009 -0.00025 2.08623 A8 2.07224 -0.00005 -0.00065 -0.00175 -0.00235 2.06989 A9 2.12433 0.00003 0.00076 0.00185 0.00252 2.12686 A10 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08846 A11 2.08869 -0.00002 0.00108 0.00168 0.00268 2.09138 A12 2.10535 -0.00001 -0.00068 -0.00153 -0.00216 2.10319 A13 2.09918 -0.00001 0.00033 0.00034 0.00066 2.09984 A14 2.09210 0.00000 -0.00015 -0.00018 -0.00033 2.09177 A15 2.09189 0.00000 -0.00016 -0.00017 -0.00033 2.09156 A16 2.09604 -0.00002 -0.00010 -0.00020 -0.00030 2.09574 A17 2.09361 0.00001 0.00005 0.00015 0.00019 2.09380 A18 2.09352 0.00001 0.00005 0.00005 0.00010 2.09362 A19 1.95609 -0.00003 0.00053 -0.00083 -0.00028 1.95581 A20 2.02529 0.00004 0.00189 0.00148 0.00327 2.02856 A21 1.93394 -0.00006 -0.00098 -0.00101 -0.00198 1.93196 A22 1.81412 0.00006 0.00007 0.00063 0.00074 1.81486 A23 1.90786 0.00002 -0.00021 -0.00002 -0.00024 1.90763 A24 1.81703 -0.00004 -0.00142 -0.00016 -0.00156 1.81548 A25 1.94307 -0.00004 -0.00122 -0.00053 -0.00173 1.94133 A26 1.89075 0.00015 0.00314 0.00352 0.00661 1.89736 A27 1.96574 -0.00005 -0.00013 -0.00122 -0.00134 1.96440 A28 1.89179 -0.00007 -0.00177 -0.00066 -0.00243 1.88936 A29 1.85596 0.00005 -0.00056 0.00021 -0.00036 1.85560 A30 1.91529 -0.00004 0.00039 -0.00144 -0.00104 1.91425 A31 1.87093 0.00005 0.00190 0.00050 0.00240 1.87334 A32 1.70018 -0.00002 0.00061 0.00036 0.00090 1.70107 A33 1.97020 -0.00011 -0.00128 -0.00199 -0.00327 1.96694 A34 2.15793 -0.00002 0.00048 0.00031 0.00068 2.15861 D1 0.00973 0.00000 0.00206 -0.00104 0.00102 0.01075 D2 -3.13077 0.00004 -0.00187 0.00342 0.00156 -3.12921 D3 -3.13907 -0.00001 0.00261 -0.00157 0.00104 -3.13803 D4 0.00361 0.00003 -0.00132 0.00290 0.00158 0.00519 D5 -0.00023 0.00001 0.00090 0.00055 0.00145 0.00121 D6 3.13452 0.00000 0.00049 0.00051 0.00099 3.13551 D7 -3.13462 0.00002 0.00036 0.00107 0.00143 -3.13319 D8 0.00013 0.00001 -0.00006 0.00103 0.00097 0.00110 D9 -0.01087 -0.00001 -0.00323 0.00000 -0.00324 -0.01411 D10 3.11380 0.00000 -0.00836 0.00041 -0.00794 3.10586 D11 3.12963 -0.00005 0.00071 -0.00448 -0.00378 3.12584 D12 -0.02889 -0.00004 -0.00442 -0.00407 -0.00848 -0.03737 D13 0.00259 0.00002 0.00146 0.00154 0.00300 0.00559 D14 -3.11463 0.00004 -0.00370 0.00149 -0.00221 -3.11684 D15 -3.12155 0.00001 0.00676 0.00115 0.00790 -3.11365 D16 0.04441 0.00003 0.00160 0.00110 0.00269 0.04710 D17 0.54606 0.00003 0.01070 0.01173 0.02244 0.56850 D18 2.62611 0.00013 0.01261 0.01302 0.02564 2.65175 D19 -1.59030 0.00007 0.01131 0.01307 0.02437 -1.56594 D20 -2.61284 0.00005 0.00545 0.01213 0.01760 -2.59524 D21 -0.53279 0.00014 0.00736 0.01342 0.02079 -0.51199 D22 1.53398 0.00008 0.00606 0.01347 0.01952 1.55351 D23 0.00682 -0.00001 0.00147 -0.00204 -0.00056 0.00625 D24 -3.13070 0.00003 -0.00194 0.00216 0.00022 -3.13047 D25 3.12380 -0.00004 0.00671 -0.00195 0.00475 3.12855 D26 -0.01371 0.00000 0.00330 0.00225 0.00554 -0.00817 D27 -1.29890 -0.00008 -0.00651 -0.01011 -0.01661 -1.31551 D28 0.77963 -0.00010 -0.00743 -0.00901 -0.01646 0.76317 D29 2.90145 -0.00007 -0.00485 -0.00918 -0.01404 2.88741 D30 1.86730 -0.00005 -0.01173 -0.01017 -0.02190 1.84540 D31 -2.33736 -0.00008 -0.01264 -0.00907 -0.02174 -2.35910 D32 -0.21554 -0.00005 -0.01007 -0.00924 -0.01932 -0.23486 D33 -0.00803 0.00000 -0.00267 0.00100 -0.00167 -0.00970 D34 3.14040 0.00001 -0.00225 0.00104 -0.00121 3.13919 D35 3.12948 -0.00004 0.00074 -0.00320 -0.00246 3.12702 D36 -0.00527 -0.00003 0.00116 -0.00316 -0.00200 -0.00727 D37 0.04680 -0.00015 -0.00930 -0.01793 -0.02724 0.01956 D38 2.20270 -0.00012 -0.00740 -0.01758 -0.02499 2.17771 D39 -2.08312 -0.00008 -0.00816 -0.01742 -0.02556 -2.10869 D40 1.00855 -0.00004 0.00462 0.00302 0.00765 1.01619 D41 -1.02987 0.00007 0.00519 0.00489 0.01011 -1.01977 D42 3.11915 -0.00005 0.00396 0.00406 0.00800 3.12715 D43 1.08073 0.00007 0.00453 0.00593 0.01046 1.09119 D44 -1.14402 -0.00006 0.00250 0.00316 0.00566 -1.13836 D45 3.10074 0.00006 0.00308 0.00503 0.00812 3.10887 D46 0.65593 0.00000 0.00303 0.00871 0.01171 0.66764 D47 -1.30307 -0.00001 0.00098 0.00858 0.00956 -1.29351 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058126 0.001800 NO RMS Displacement 0.013831 0.001200 NO Predicted change in Energy=-1.617461D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.016563 0.184910 -0.522119 2 6 0 1.969276 1.106281 -0.558463 3 6 0 0.726470 0.794516 0.013971 4 6 0 0.534771 -0.465065 0.613171 5 6 0 1.590479 -1.391379 0.637030 6 6 0 2.826087 -1.065309 0.077426 7 1 0 -0.298688 2.476056 -0.911851 8 1 0 3.978363 0.435765 -0.965471 9 1 0 2.119552 2.073669 -1.036728 10 6 0 -0.355587 1.834213 -0.008033 11 6 0 -0.787626 -0.813837 1.193034 12 1 0 1.442505 -2.369855 1.090208 13 1 0 3.641267 -1.787078 0.101137 14 1 0 -0.949537 -0.299873 2.159029 15 16 0 -2.101299 -0.276765 0.028739 16 8 0 -1.857501 -0.949877 -1.241975 17 8 0 -1.703214 1.345943 -0.014228 18 1 0 -0.304906 2.472712 0.899420 19 1 0 -0.889428 -1.894194 1.395627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395369 0.000000 3 C 2.429720 1.403369 0.000000 4 C 2.805467 2.428922 1.407953 0.000000 5 C 2.421164 2.794817 2.431635 1.404688 0.000000 6 C 1.399566 2.419563 2.805595 2.428466 1.395065 7 H 4.048720 2.672981 2.176161 3.416217 4.574390 8 H 1.088370 2.156775 3.415087 3.893833 3.407119 9 H 2.153338 1.089569 2.163534 3.417436 3.884321 10 C 3.788916 2.497568 1.500768 2.542698 3.822006 11 C 4.290816 3.788813 2.503892 1.485469 2.509597 12 H 3.406477 3.883185 3.418221 2.163278 1.088431 13 H 2.160426 3.406193 3.894645 3.414706 2.156268 14 H 4.811811 4.228653 2.933932 2.149450 3.155875 15 S 5.168086 4.339033 3.023928 2.706637 3.904050 16 O 5.055931 4.397636 3.361133 3.065873 3.951475 17 O 4.886947 3.720324 2.491633 2.946515 4.331914 18 H 4.276327 3.027286 2.159653 3.068799 4.311906 19 H 4.822571 4.581867 3.427719 2.164022 2.641634 6 7 8 9 10 6 C 0.000000 7 H 4.825366 0.000000 8 H 2.160695 4.739075 0.000000 9 H 3.404955 2.454668 2.478505 0.000000 10 C 4.305529 1.109994 4.653544 2.691071 0.000000 11 C 3.790349 3.936115 5.379155 4.664892 2.939625 12 H 2.154499 5.524749 4.304405 4.972641 4.702496 13 H 1.089050 5.892682 2.488437 4.302990 5.394489 14 H 4.378847 4.190428 5.881145 5.026517 3.098913 15 S 4.990321 3.422301 6.201488 4.947257 2.739543 16 O 4.867252 3.778346 6.004480 5.000091 3.395514 17 O 5.131969 2.013846 5.832119 4.023510 1.433369 18 H 4.795455 1.811285 5.096407 3.128243 1.110730 19 H 4.028617 4.977199 5.890576 5.542044 4.019487 11 12 13 14 15 11 C 0.000000 12 H 2.721260 0.000000 13 H 4.664175 2.480412 0.000000 14 H 1.106128 3.339023 5.246159 0.000000 15 S 1.835693 4.250447 5.938295 2.421823 0.000000 16 O 2.663158 4.283160 5.722002 3.579627 1.458502 17 O 2.638263 4.992242 6.196176 2.828389 1.671377 18 H 3.334762 5.151729 5.861344 3.112779 3.397756 19 H 1.103893 2.399468 4.713213 1.768688 2.439896 16 17 18 19 16 O 0.000000 17 O 2.608056 0.000000 18 H 4.325534 2.014852 0.000000 19 H 2.964093 3.626076 4.433707 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 -2.961831 0.455240 0.435020 2 6 0 -1.865263 1.302085 0.269348 3 6 0 -0.639353 0.797745 -0.191337 4 6 0 -0.515328 -0.576603 -0.470831 5 6 0 -1.620628 -1.424825 -0.292003 6 6 0 -2.838507 -0.910047 0.152947 7 1 0 0.473668 2.594767 0.325934 8 1 0 -3.910026 0.854922 0.789603 9 1 0 -1.963631 2.362081 0.501499 10 6 0 0.498544 1.754091 -0.398449 11 6 0 0.788030 -1.122808 -0.928581 12 1 0 -1.525273 -2.489478 -0.497193 13 1 0 -3.692319 -1.572578 0.287440 14 1 0 0.982037 -0.862940 -1.986102 15 16 0 2.124762 -0.394155 0.097080 16 8 0 1.838957 -0.731478 1.486957 17 8 0 1.817016 1.210815 -0.253436 18 1 0 0.486951 2.159908 -1.432325 19 1 0 0.830636 -2.224157 -0.866985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9853242 0.7816598 0.6542680 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 344.2771503361 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\EXERCISE 3\endoproduct-min-pm6-jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003192 -0.001193 -0.000248 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772488854891E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 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 -0.000019544 -0.000000300 -0.000065370 2 6 0.000060951 0.000117571 0.000029409 3 6 -0.000109239 -0.000338937 0.000338227 4 6 -0.000015341 0.000244327 -0.000055082 5 6 0.000043484 -0.000062256 0.000017227 6 6 -0.000034280 -0.000078657 -0.000082371 7 1 0.000128327 0.000020702 -0.000265841 8 1 0.000000877 0.000004873 0.000004338 9 1 0.000008423 0.000018413 -0.000010543 10 6 -0.000063917 -0.000062287 -0.000391174 11 6 -0.000189525 0.000197365 -0.000252571 12 1 0.000009561 -0.000020533 0.000010190 13 1 0.000006279 0.000005933 0.000021794 14 1 0.000031199 0.000032360 0.000137412 15 16 0.000102764 -0.000117271 0.000013381 16 8 0.000152972 -0.000113233 -0.000054640 17 8 -0.000060632 0.000058050 0.000518066 18 1 -0.000010956 0.000234721 0.000174591 19 1 -0.000041404 -0.000140840 -0.000087043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518066 RMS 0.000145774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307365 RMS 0.000085308 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.32D-05 DEPred=-1.62D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 5.0454D-01 2.6955D-01 Trust test= 1.43D+00 RLast= 8.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.01173 0.01487 0.01639 0.01791 Eigenvalues --- 0.02083 0.02118 0.02120 0.02130 0.02143 Eigenvalues --- 0.02647 0.04611 0.06182 0.06623 0.07171 Eigenvalues --- 0.07859 0.09401 0.10323 0.12366 0.12504 Eigenvalues --- 0.15786 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21220 0.21714 0.22000 0.22643 0.23691 Eigenvalues --- 0.24557 0.25802 0.31352 0.32509 0.32913 Eigenvalues --- 0.33112 0.33421 0.34854 0.34916 0.34987 Eigenvalues --- 0.35000 0.35610 0.38702 0.39703 0.40809 Eigenvalues --- 0.41478 0.44526 0.45347 0.45805 0.46263 Eigenvalues --- 0.92348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.46985038D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78799 -0.76213 -0.02586 Iteration 1 RMS(Cart)= 0.01695745 RMS(Int)= 0.00019117 Iteration 2 RMS(Cart)= 0.00022113 RMS(Int)= 0.00006097 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63687 0.00001 -0.00006 -0.00005 -0.00010 2.63676 R2 2.64480 0.00004 -0.00011 -0.00001 -0.00009 2.64470 R3 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R4 2.65198 0.00008 0.00007 0.00044 0.00050 2.65248 R5 2.05899 0.00002 0.00004 0.00008 0.00012 2.05910 R6 2.66065 -0.00018 -0.00006 -0.00009 -0.00019 2.66045 R7 2.83604 0.00008 -0.00004 0.00073 0.00065 2.83669 R8 2.65448 0.00009 0.00007 0.00049 0.00055 2.65502 R9 2.80713 -0.00006 -0.00019 0.00035 0.00019 2.80732 R10 2.63629 0.00000 -0.00004 -0.00005 -0.00007 2.63622 R11 2.05684 0.00002 0.00002 0.00008 0.00010 2.05694 R12 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05794 R13 2.09758 0.00024 -0.00052 0.00056 0.00004 2.09762 R14 2.70867 0.00007 -0.00104 -0.00040 -0.00146 2.70722 R15 2.09898 0.00028 -0.00031 0.00058 0.00026 2.09924 R16 2.09028 0.00013 0.00023 0.00048 0.00071 2.09099 R17 3.46896 -0.00031 -0.00090 -0.00149 -0.00235 3.46661 R18 2.08605 0.00013 -0.00010 0.00060 0.00050 2.08656 R19 2.75617 0.00013 -0.00025 0.00016 -0.00009 2.75608 R20 3.15844 0.00013 -0.00062 0.00002 -0.00059 3.15786 A1 2.09307 0.00000 -0.00023 -0.00005 -0.00028 2.09280 A2 2.09493 0.00000 0.00006 0.00000 0.00006 2.09498 A3 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A4 2.10291 -0.00002 0.00046 0.00027 0.00068 2.10360 A5 2.08768 0.00000 -0.00021 -0.00023 -0.00042 2.08727 A6 2.09259 0.00001 -0.00025 -0.00004 -0.00027 2.09232 A7 2.08623 0.00002 -0.00020 -0.00021 -0.00037 2.08586 A8 2.06989 -0.00017 -0.00187 -0.00190 -0.00361 2.06627 A9 2.12686 0.00016 0.00201 0.00213 0.00393 2.13079 A10 2.08846 0.00003 -0.00034 -0.00016 -0.00049 2.08797 A11 2.09138 0.00002 0.00214 0.00128 0.00326 2.09464 A12 2.10319 -0.00005 -0.00172 -0.00112 -0.00272 2.10047 A13 2.09984 -0.00002 0.00053 0.00027 0.00077 2.10061 A14 2.09177 0.00002 -0.00027 0.00000 -0.00025 2.09152 A15 2.09156 0.00000 -0.00026 -0.00026 -0.00051 2.09106 A16 2.09574 -0.00001 -0.00024 -0.00013 -0.00036 2.09538 A17 2.09380 0.00001 0.00015 0.00008 0.00023 2.09403 A18 2.09362 0.00000 0.00008 0.00005 0.00013 2.09375 A19 1.95581 -0.00010 -0.00021 -0.00094 -0.00109 1.95472 A20 2.02856 -0.00015 0.00263 0.00084 0.00318 2.03174 A21 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A22 1.81486 0.00016 0.00059 0.00126 0.00195 1.81681 A23 1.90763 0.00002 -0.00019 0.00017 -0.00004 1.90758 A24 1.81548 0.00001 -0.00126 -0.00132 -0.00250 1.81297 A25 1.94133 0.00001 -0.00140 -0.00030 -0.00169 1.93964 A26 1.89736 -0.00007 0.00528 0.00139 0.00659 1.90395 A27 1.96440 0.00001 -0.00106 -0.00062 -0.00164 1.96276 A28 1.88936 0.00009 -0.00195 0.00038 -0.00156 1.88780 A29 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85547 A30 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A31 1.87334 -0.00019 0.00194 -0.00009 0.00186 1.87520 A32 1.70107 0.00011 0.00072 -0.00005 0.00051 1.70158 A33 1.96694 0.00002 -0.00260 -0.00071 -0.00330 1.96364 A34 2.15861 -0.00008 0.00055 -0.00060 -0.00035 2.15826 D1 0.01075 -0.00002 0.00085 0.00083 0.00169 0.01244 D2 -3.12921 0.00002 0.00118 -0.00077 0.00043 -3.12879 D3 -3.13803 -0.00002 0.00088 0.00162 0.00250 -3.13553 D4 0.00519 0.00002 0.00122 0.00002 0.00124 0.00643 D5 0.00121 -0.00001 0.00116 0.00010 0.00126 0.00248 D6 3.13551 0.00001 0.00079 0.00122 0.00201 3.13751 D7 -3.13319 -0.00001 0.00113 -0.00068 0.00045 -3.13274 D8 0.00110 0.00001 0.00076 0.00043 0.00120 0.00230 D9 -0.01411 0.00003 -0.00263 -0.00097 -0.00361 -0.01772 D10 3.10586 0.00010 -0.00645 0.00015 -0.00629 3.09957 D11 3.12584 -0.00001 -0.00296 0.00063 -0.00234 3.12350 D12 -0.03737 0.00005 -0.00679 0.00175 -0.00502 -0.04239 D13 0.00559 -0.00001 0.00240 0.00019 0.00258 0.00817 D14 -3.11684 0.00004 -0.00183 0.00061 -0.00123 -3.11807 D15 -3.11365 -0.00008 0.00639 -0.00092 0.00546 -3.10819 D16 0.04710 -0.00002 0.00216 -0.00050 0.00165 0.04875 D17 0.56850 0.00001 0.01794 0.01191 0.02988 0.59839 D18 2.65175 0.00002 0.02050 0.01347 0.03400 2.68575 D19 -1.56594 0.00000 0.01947 0.01234 0.03177 -1.53416 D20 -2.59524 0.00007 0.01400 0.01302 0.02707 -2.56816 D21 -0.51199 0.00009 0.01656 0.01458 0.03119 -0.48081 D22 1.55351 0.00006 0.01553 0.01345 0.02896 1.58247 D23 0.00625 -0.00001 -0.00041 0.00074 0.00034 0.00659 D24 -3.13047 0.00001 0.00013 -0.00118 -0.00105 -3.13152 D25 3.12855 -0.00007 0.00390 0.00034 0.00423 3.13278 D26 -0.00817 -0.00004 0.00444 -0.00158 0.00285 -0.00532 D27 -1.31551 -0.00005 -0.01325 -0.00760 -0.02085 -1.33636 D28 0.76317 0.00003 -0.01315 -0.00643 -0.01963 0.74354 D29 2.88741 -0.00009 -0.01118 -0.00721 -0.01841 2.86900 D30 1.84540 0.00000 -0.01753 -0.00719 -0.02471 1.82069 D31 -2.35910 0.00008 -0.01743 -0.00602 -0.02349 -2.38259 D32 -0.23486 -0.00004 -0.01547 -0.00679 -0.02227 -0.25714 D33 -0.00970 0.00003 -0.00138 -0.00088 -0.00227 -0.01198 D34 3.13919 0.00000 -0.00101 -0.00200 -0.00302 3.13617 D35 3.12702 0.00000 -0.00192 0.00104 -0.00089 3.12613 D36 -0.00727 -0.00002 -0.00155 -0.00008 -0.00163 -0.00891 D37 0.01956 -0.00008 -0.02168 -0.02062 -0.04231 -0.02275 D38 2.17771 -0.00019 -0.01987 -0.02034 -0.04021 2.13749 D39 -2.10869 -0.00011 -0.02034 -0.02018 -0.04048 -2.14916 D40 1.01619 -0.00003 0.00613 0.00056 0.00672 1.02291 D41 -1.01977 -0.00004 0.00809 0.00139 0.00954 -1.01023 D42 3.12715 0.00000 0.00640 0.00124 0.00761 3.13477 D43 1.09119 -0.00001 0.00835 0.00207 0.01043 1.10163 D44 -1.13836 0.00004 0.00452 0.00111 0.00562 -1.13274 D45 3.10887 0.00003 0.00648 0.00193 0.00844 3.11731 D46 0.66764 0.00007 0.00930 0.01266 0.02189 0.68953 D47 -1.29351 0.00022 0.00756 0.01301 0.02057 -1.27294 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056235 0.001800 NO RMS Displacement 0.016944 0.001200 NO Predicted change in Energy=-1.451047D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.019933 0.187678 -0.515740 2 6 0 1.969233 1.104751 -0.559407 3 6 0 0.724858 0.790905 0.009112 4 6 0 0.534000 -0.468760 0.608160 5 6 0 1.593218 -1.391319 0.638249 6 6 0 2.831048 -1.061812 0.085711 7 1 0 -0.310370 2.455587 -0.934732 8 1 0 3.983185 0.441606 -0.954135 9 1 0 2.118384 2.071446 -1.039563 10 6 0 -0.354840 1.833467 -0.016518 11 6 0 -0.787404 -0.823967 1.186631 12 1 0 1.446479 -2.369690 1.092186 13 1 0 3.649169 -1.779902 0.117060 14 1 0 -0.941946 -0.327154 2.163177 15 16 0 -2.111205 -0.266494 0.045589 16 8 0 -1.887260 -0.922612 -1.237551 17 8 0 -1.704460 1.354028 0.015058 18 1 0 -0.284739 2.490964 0.876126 19 1 0 -0.889735 -1.907888 1.370510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395314 0.000000 3 C 2.430375 1.403632 0.000000 4 C 2.806051 2.428794 1.407851 0.000000 5 C 2.420834 2.793945 2.431454 1.404978 0.000000 6 C 1.399516 2.419276 2.806148 2.429216 1.395025 7 H 4.050912 2.676232 2.175707 3.412518 4.571280 8 H 1.088358 2.156750 3.415633 3.894407 3.406940 9 H 2.153083 1.089631 2.163659 3.417296 3.883503 10 C 3.787735 2.495410 1.501113 2.545685 3.823990 11 C 4.291539 3.790468 2.506252 1.485567 2.507982 12 H 3.406070 3.882366 3.418062 2.163430 1.088485 13 H 2.160496 3.406026 3.895163 3.415340 2.156285 14 H 4.810212 4.235301 2.944196 2.148615 3.144028 15 S 5.181693 4.346988 3.026991 2.711920 3.916533 16 O 5.082745 4.409378 3.363550 3.078170 3.981462 17 O 4.895101 3.726683 2.493738 2.947038 4.335894 18 H 4.261840 3.010438 2.158982 3.082549 4.319194 19 H 4.820253 4.579768 3.426923 2.163166 2.639718 6 7 8 9 10 6 C 0.000000 7 H 4.825133 0.000000 8 H 2.160778 4.742479 0.000000 9 H 3.404621 2.461178 2.478136 0.000000 10 C 4.306155 1.110012 4.651329 2.687023 0.000000 11 C 3.789696 3.934872 5.379877 4.667222 2.949006 12 H 2.154198 5.520707 4.304148 4.971871 4.705369 13 H 1.089017 5.892672 2.488800 4.302786 5.395031 14 H 4.369334 4.211837 5.879246 5.037504 3.124747 15 S 5.005997 3.407896 6.216304 4.953074 2.738341 16 O 4.902329 3.740389 6.033534 5.004874 3.381598 17 O 5.139271 2.014701 5.841331 4.030018 1.432597 18 H 4.791149 1.811385 5.075914 3.101751 1.110869 19 H 4.026262 4.968875 5.888077 5.540066 4.025878 11 12 13 14 15 11 C 0.000000 12 H 2.718163 0.000000 13 H 4.662722 2.480033 0.000000 14 H 1.106503 3.320173 5.232152 0.000000 15 S 1.834449 4.263322 5.956292 2.419716 0.000000 16 O 2.663846 4.316888 5.763849 3.579545 1.458455 17 O 2.637657 4.995467 6.204294 2.832351 1.671067 18 H 3.367173 5.164276 5.855947 3.167050 3.410182 19 H 1.104159 2.397628 4.710538 1.769115 2.437535 16 17 18 19 16 O 0.000000 17 O 2.604906 0.000000 18 H 4.322986 2.012379 0.000000 19 H 2.961048 3.625069 4.467699 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 -2.968781 0.460622 0.427544 2 6 0 -1.867743 1.302513 0.266811 3 6 0 -0.640504 0.792862 -0.185210 4 6 0 -0.518819 -0.583168 -0.456829 5 6 0 -1.628741 -1.426605 -0.281752 6 6 0 -2.848474 -0.906032 0.151088 7 1 0 0.483282 2.578732 0.345331 8 1 0 -3.918133 0.865363 0.773144 9 1 0 -1.963905 2.363629 0.495025 10 6 0 0.496725 1.750317 -0.393366 11 6 0 0.783014 -1.139463 -0.907025 12 1 0 -1.535780 -2.492514 -0.481746 13 1 0 -3.706031 -1.564810 0.279791 14 1 0 0.970415 -0.904458 -1.971920 15 16 0 2.130821 -0.393414 0.088981 16 8 0 1.863546 -0.704292 1.488627 17 8 0 1.816962 1.205336 -0.282441 18 1 0 0.468598 2.173506 -1.420085 19 1 0 0.824297 -2.239436 -0.820291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9945749 0.7778440 0.6512441 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 344.1461349503 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\EXERCISE 3\endoproduct-min-pm6-jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003846 -0.001096 -0.000056 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772719569147E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9978 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 -0.000086245 0.000040063 -0.000100653 2 6 0.000102944 0.000142889 0.000082848 3 6 -0.000192362 -0.000411211 0.000452010 4 6 0.000020544 0.000325562 -0.000177635 5 6 0.000049458 -0.000030960 0.000018679 6 6 -0.000111337 -0.000102807 -0.000061332 7 1 0.000193975 0.000017436 -0.000333622 8 1 -0.000004379 -0.000008851 -0.000019701 9 1 0.000007071 0.000016686 0.000017537 10 6 0.000101650 -0.000078923 -0.000460144 11 6 -0.000199979 0.000212605 -0.000076794 12 1 -0.000002408 -0.000005185 0.000002497 13 1 -0.000005773 -0.000013060 -0.000024098 14 1 0.000069340 0.000004825 0.000094184 15 16 0.000046102 -0.000052193 -0.000111501 16 8 0.000238695 -0.000332640 -0.000194482 17 8 -0.000168316 0.000136058 0.000737620 18 1 -0.000041701 0.000284660 0.000195301 19 1 -0.000017280 -0.000144954 -0.000040713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737620 RMS 0.000190922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370854 RMS 0.000127290 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.31D-05 DEPred=-1.45D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6881D-01 Trust test= 1.59D+00 RLast= 1.23D-01 DXMaxT set to 3.69D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00061 0.01216 0.01496 0.01637 0.01787 Eigenvalues --- 0.02084 0.02118 0.02120 0.02135 0.02186 Eigenvalues --- 0.02830 0.04625 0.06248 0.06695 0.07178 Eigenvalues --- 0.08401 0.09522 0.10396 0.12366 0.12514 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16921 Eigenvalues --- 0.21486 0.21770 0.22000 0.22667 0.23687 Eigenvalues --- 0.24561 0.26309 0.31414 0.32514 0.32946 Eigenvalues --- 0.33125 0.33422 0.34863 0.34916 0.34995 Eigenvalues --- 0.35000 0.35604 0.39245 0.40263 0.41469 Eigenvalues --- 0.41990 0.44738 0.45346 0.45805 0.46630 Eigenvalues --- 0.93415 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15724344D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92270 -0.24566 -0.95315 0.27611 Iteration 1 RMS(Cart)= 0.03153313 RMS(Int)= 0.00071902 Iteration 2 RMS(Cart)= 0.00082032 RMS(Int)= 0.00025873 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63676 -0.00006 -0.00013 -0.00029 -0.00038 2.63639 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05670 0.00000 -0.00003 -0.00001 -0.00004 2.05666 R4 2.65248 0.00005 0.00048 0.00043 0.00085 2.65333 R5 2.05910 0.00001 0.00014 0.00002 0.00017 2.05927 R6 2.66045 -0.00028 -0.00029 -0.00039 -0.00086 2.65959 R7 2.83669 -0.00002 0.00055 0.00043 0.00081 2.83750 R8 2.65502 0.00002 0.00053 0.00032 0.00080 2.65583 R9 2.80732 -0.00009 -0.00011 0.00040 0.00041 2.80772 R10 2.63622 -0.00008 -0.00010 -0.00027 -0.00030 2.63591 R11 2.05694 0.00001 0.00012 0.00001 0.00013 2.05707 R12 2.05794 0.00000 -0.00008 -0.00004 -0.00012 2.05782 R13 2.09762 0.00029 -0.00023 0.00039 0.00015 2.09777 R14 2.70722 0.00020 -0.00201 -0.00049 -0.00264 2.70458 R15 2.09924 0.00032 0.00018 0.00029 0.00048 2.09972 R16 2.09099 0.00008 0.00087 0.00023 0.00111 2.09210 R17 3.46661 -0.00025 -0.00309 -0.00111 -0.00403 3.46258 R18 2.08656 0.00014 0.00039 0.00067 0.00105 2.08761 R19 2.75608 0.00036 -0.00027 0.00045 0.00018 2.75626 R20 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15721 A1 2.09280 -0.00001 -0.00042 -0.00011 -0.00052 2.09228 A2 2.09498 0.00000 0.00009 0.00005 0.00013 2.09511 A3 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A4 2.10360 -0.00003 0.00094 0.00034 0.00112 2.10472 A5 2.08727 0.00001 -0.00052 -0.00022 -0.00066 2.08661 A6 2.09232 0.00001 -0.00042 -0.00012 -0.00046 2.09186 A7 2.08586 0.00002 -0.00047 -0.00025 -0.00055 2.08531 A8 2.06627 -0.00026 -0.00476 -0.00265 -0.00676 2.05951 A9 2.13079 0.00024 0.00514 0.00293 0.00724 2.13803 A10 2.08797 0.00005 -0.00066 -0.00015 -0.00077 2.08721 A11 2.09464 0.00007 0.00455 0.00176 0.00574 2.10038 A12 2.10047 -0.00012 -0.00380 -0.00160 -0.00491 2.09556 A13 2.10061 -0.00002 0.00107 0.00035 0.00130 2.10191 A14 2.09152 0.00001 -0.00042 -0.00016 -0.00052 2.09100 A15 2.09106 0.00001 -0.00065 -0.00019 -0.00078 2.09028 A16 2.09538 -0.00002 -0.00051 -0.00018 -0.00065 2.09473 A17 2.09403 0.00001 0.00034 0.00008 0.00040 2.09443 A18 2.09375 0.00001 0.00018 0.00010 0.00026 2.09401 A19 1.95472 -0.00017 -0.00133 -0.00147 -0.00255 1.95217 A20 2.03174 -0.00023 0.00467 0.00122 0.00465 2.03639 A21 1.93047 0.00016 -0.00247 0.00021 -0.00195 1.92851 A22 1.81681 0.00021 0.00228 0.00208 0.00483 1.82164 A23 1.90758 0.00002 -0.00015 0.00022 -0.00001 1.90758 A24 1.81297 0.00003 -0.00300 -0.00225 -0.00493 1.80804 A25 1.93964 0.00002 -0.00243 -0.00087 -0.00329 1.93635 A26 1.90395 -0.00021 0.00975 0.00155 0.01099 1.91494 A27 1.96276 0.00004 -0.00238 -0.00068 -0.00292 1.95984 A28 1.88780 0.00021 -0.00263 0.00045 -0.00217 1.88563 A29 1.85547 -0.00001 -0.00022 -0.00006 -0.00034 1.85514 A30 1.91243 -0.00004 -0.00248 -0.00041 -0.00271 1.90972 A31 1.87520 -0.00033 0.00286 0.00010 0.00300 1.87820 A32 1.70158 0.00014 0.00092 -0.00078 -0.00053 1.70105 A33 1.96364 0.00014 -0.00493 -0.00030 -0.00513 1.95851 A34 2.15826 -0.00015 0.00001 -0.00137 -0.00269 2.15557 D1 0.01244 -0.00007 0.00173 -0.00026 0.00149 0.01393 D2 -3.12879 0.00003 0.00193 -0.00100 0.00095 -3.12783 D3 -3.13553 -0.00007 0.00235 -0.00006 0.00229 -3.13324 D4 0.00643 0.00002 0.00255 -0.00080 0.00175 0.00818 D5 0.00248 -0.00002 0.00191 0.00007 0.00199 0.00446 D6 3.13751 0.00000 0.00240 0.00013 0.00251 3.14002 D7 -3.13274 -0.00001 0.00129 -0.00012 0.00119 -3.13155 D8 0.00230 0.00000 0.00178 -0.00007 0.00171 0.00401 D9 -0.01772 0.00009 -0.00470 0.00024 -0.00448 -0.02220 D10 3.09957 0.00018 -0.00904 0.00148 -0.00750 3.09208 D11 3.12350 0.00000 -0.00490 0.00098 -0.00394 3.11956 D12 -0.04239 0.00009 -0.00924 0.00222 -0.00696 -0.04934 D13 0.00817 -0.00004 0.00404 -0.00005 0.00399 0.01216 D14 -3.11807 0.00002 -0.00169 -0.00075 -0.00246 -3.12053 D15 -3.10819 -0.00012 0.00867 -0.00125 0.00735 -3.10084 D16 0.04875 -0.00006 0.00294 -0.00196 0.00091 0.04966 D17 0.59839 -0.00002 0.04004 0.01839 0.05860 0.65699 D18 2.68575 -0.00004 0.04552 0.02093 0.06654 2.75228 D19 -1.53416 -0.00004 0.04293 0.01898 0.06177 -1.47239 D20 -2.56816 0.00007 0.03551 0.01962 0.05537 -2.51280 D21 -0.48081 0.00004 0.04098 0.02215 0.06330 -0.41750 D22 1.58247 0.00005 0.03840 0.02020 0.05854 1.64101 D23 0.00659 -0.00005 -0.00045 -0.00014 -0.00056 0.00603 D24 -3.13152 0.00002 -0.00032 -0.00096 -0.00126 -3.13278 D25 3.13278 -0.00011 0.00541 0.00060 0.00596 3.13874 D26 -0.00532 -0.00003 0.00554 -0.00023 0.00526 -0.00007 D27 -1.33636 -0.00002 -0.02883 -0.00920 -0.03802 -1.37439 D28 0.74354 0.00013 -0.02736 -0.00819 -0.03573 0.70781 D29 2.86900 -0.00005 -0.02525 -0.00807 -0.03341 2.83559 D30 1.82069 0.00004 -0.03464 -0.00992 -0.04454 1.77615 D31 -2.38259 0.00019 -0.03317 -0.00891 -0.04224 -2.42484 D32 -0.25714 0.00001 -0.03107 -0.00880 -0.03992 -0.29705 D33 -0.01198 0.00008 -0.00255 0.00012 -0.00245 -0.01443 D34 3.13617 0.00006 -0.00303 0.00007 -0.00297 3.13320 D35 3.12613 0.00000 -0.00268 0.00095 -0.00175 3.12438 D36 -0.00891 -0.00001 -0.00316 0.00090 -0.00227 -0.01118 D37 -0.02275 -0.00006 -0.05511 -0.03097 -0.08605 -0.10879 D38 2.13749 -0.00026 -0.05214 -0.03048 -0.08263 2.05487 D39 -2.14916 -0.00014 -0.05258 -0.03031 -0.08270 -2.23186 D40 1.02291 0.00000 0.01020 0.00059 0.01085 1.03375 D41 -1.01023 -0.00012 0.01432 0.00121 0.01576 -0.99447 D42 3.13477 0.00003 0.01144 0.00072 0.01206 -3.13636 D43 1.10163 -0.00008 0.01556 0.00135 0.01697 1.11860 D44 -1.13274 0.00011 0.00838 0.00069 0.00903 -1.12371 D45 3.11731 0.00000 0.01251 0.00131 0.01395 3.13126 D46 0.68953 0.00012 0.02736 0.01927 0.04637 0.73591 D47 -1.27294 0.00037 0.02521 0.01964 0.04486 -1.22807 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108262 0.001800 NO RMS Displacement 0.031461 0.001200 NO Predicted change in Energy=-2.513848D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.025568 0.193020 -0.503600 2 6 0 1.969479 1.102962 -0.558643 3 6 0 0.722112 0.784708 0.001921 4 6 0 0.532700 -0.475155 0.599944 5 6 0 1.597897 -1.391033 0.640952 6 6 0 2.839178 -1.055689 0.100201 7 1 0 -0.334703 2.412728 -0.978091 8 1 0 3.990968 0.452075 -0.934147 9 1 0 2.116714 2.068724 -1.041460 10 6 0 -0.353972 1.831358 -0.032604 11 6 0 -0.787145 -0.842165 1.175153 12 1 0 1.452929 -2.369563 1.095283 13 1 0 3.661696 -1.768043 0.142979 14 1 0 -0.928267 -0.377507 2.170051 15 16 0 -2.127349 -0.247785 0.076083 16 8 0 -1.936808 -0.870716 -1.228916 17 8 0 -1.704172 1.368450 0.072347 18 1 0 -0.248522 2.526288 0.827945 19 1 0 -0.890755 -1.931823 1.324525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395116 0.000000 3 C 2.431369 1.404080 0.000000 4 C 2.806895 2.428397 1.407396 0.000000 5 C 2.420221 2.792331 2.430886 1.405403 0.000000 6 C 1.399496 2.418723 2.806900 2.430351 1.394864 7 H 4.055079 2.683408 2.174335 3.403300 4.563424 8 H 1.088337 2.156635 3.416472 3.895230 3.406578 9 H 2.152574 1.089719 2.163852 3.416816 3.881958 10 C 3.785140 2.491125 1.501542 2.550747 3.827176 11 C 4.292622 3.793224 2.510189 1.485783 2.505005 12 H 3.405356 3.880815 3.417449 2.163553 1.088556 13 H 2.160669 3.405663 3.895842 3.416284 2.156242 14 H 4.806946 4.246704 2.962311 2.146904 3.122000 15 S 5.204123 4.360206 3.031662 2.720660 3.937455 16 O 5.126675 4.427612 3.365300 3.098333 4.032527 17 O 4.907524 3.736890 2.496512 2.946326 4.340705 18 H 4.235189 2.977921 2.158136 3.109816 4.334702 19 H 4.816075 4.575716 3.424932 2.161740 2.636876 6 7 8 9 10 6 C 0.000000 7 H 4.823500 0.000000 8 H 2.160983 4.749476 0.000000 9 H 3.404012 2.476247 2.477478 0.000000 10 C 4.306842 1.110093 4.646903 2.679258 0.000000 11 C 3.788316 3.928803 5.380945 4.671086 2.965475 12 H 2.153634 5.510428 4.303704 4.970380 4.710070 13 H 1.088951 5.891252 2.489487 4.302400 5.395564 14 H 4.351765 4.248356 5.875639 5.056655 3.171844 15 S 5.031867 3.376861 6.240527 4.962579 2.734871 16 O 4.960929 3.662056 6.080723 5.010637 3.352273 17 O 5.149685 2.017271 5.855544 4.041055 1.431202 18 H 4.784774 1.811654 5.037917 3.049325 1.111122 19 H 4.022311 4.948368 5.883518 5.535985 4.036269 11 12 13 14 15 11 C 0.000000 12 H 2.712426 0.000000 13 H 4.659917 2.479388 0.000000 14 H 1.107089 3.285348 5.206763 0.000000 15 S 1.832318 4.284752 5.985709 2.416470 0.000000 16 O 2.664974 4.374787 5.833570 3.579579 1.458551 17 O 2.635136 4.998643 6.215716 2.837386 1.670722 18 H 3.428870 5.189968 5.848099 3.270371 3.433769 19 H 1.104717 2.395208 4.706133 1.769808 2.433876 16 17 18 19 16 O 0.000000 17 O 2.600244 0.000000 18 H 4.315162 2.007594 0.000000 19 H 2.956389 3.622347 4.531424 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 -2.980137 0.470618 0.413314 2 6 0 -1.871612 1.303774 0.260436 3 6 0 -0.641885 0.784278 -0.174693 4 6 0 -0.524569 -0.594415 -0.432000 5 6 0 -1.642638 -1.429245 -0.264245 6 6 0 -2.865128 -0.898589 0.147543 7 1 0 0.504304 2.544654 0.386606 8 1 0 -3.931095 0.884157 0.743681 9 1 0 -1.963741 2.366904 0.481237 10 6 0 0.494963 1.743170 -0.381406 11 6 0 0.774668 -1.168801 -0.867447 12 1 0 -1.553732 -2.497384 -0.454320 13 1 0 -3.728706 -1.550992 0.267620 14 1 0 0.950223 -0.979277 -1.943973 15 16 0 2.140732 -0.392773 0.075440 16 8 0 1.904226 -0.654047 1.490775 17 8 0 1.815546 1.193232 -0.337056 18 1 0 0.437343 2.202988 -1.391278 19 1 0 0.813541 -2.264906 -0.735381 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113442 0.7716893 0.6464026 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 343.9582790201 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\EXERCISE 3\endoproduct-min-pm6-jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006945 -0.001811 0.000003 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773087686841E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 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 -0.000144720 0.000068907 -0.000149534 2 6 0.000200593 0.000164565 0.000038628 3 6 -0.000219091 -0.000414813 0.000647081 4 6 -0.000008600 0.000398309 -0.000248538 5 6 0.000088142 -0.000106912 -0.000053001 6 6 -0.000186379 -0.000135272 -0.000060286 7 1 0.000252925 0.000003352 -0.000438405 8 1 0.000000286 -0.000025401 -0.000031105 9 1 0.000017218 0.000036831 0.000086859 10 6 0.000303761 0.000028464 -0.000636679 11 6 -0.000207174 0.000072166 0.000186940 12 1 -0.000004852 0.000013874 0.000027963 13 1 -0.000007008 -0.000029593 -0.000068999 14 1 0.000083913 -0.000020753 0.000037146 15 16 -0.000081297 -0.000043116 -0.000261267 16 8 0.000342597 -0.000617486 -0.000389971 17 8 -0.000353635 0.000334541 0.001083053 18 1 -0.000091244 0.000378231 0.000217356 19 1 0.000014563 -0.000105897 0.000012755 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083053 RMS 0.000273590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000657393 RMS 0.000199179 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.68D-05 DEPred=-2.51D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.2027D-01 7.2549D-01 Trust test= 1.46D+00 RLast= 2.42D-01 DXMaxT set to 6.20D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02085 0.02118 0.02120 0.02136 0.02240 Eigenvalues --- 0.02913 0.04597 0.06145 0.06704 0.07186 Eigenvalues --- 0.08798 0.09672 0.10480 0.12383 0.12517 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17559 Eigenvalues --- 0.21597 0.21999 0.22248 0.22765 0.23695 Eigenvalues --- 0.24583 0.26290 0.31468 0.32516 0.32996 Eigenvalues --- 0.33137 0.33389 0.34861 0.34913 0.34989 Eigenvalues --- 0.35000 0.35188 0.39262 0.40629 0.41461 Eigenvalues --- 0.43625 0.44830 0.45439 0.45816 0.47100 Eigenvalues --- 0.94779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.43115817D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.81495 9.22400 -2.67775 -2.76622 1.03492 Iteration 1 RMS(Cart)= 0.05457578 RMS(Int)= 0.00243340 Iteration 2 RMS(Cart)= 0.00272177 RMS(Int)= 0.00101464 Iteration 3 RMS(Cart)= 0.00000567 RMS(Int)= 0.00101463 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63639 -0.00011 0.00127 -0.00045 0.00099 2.63738 R2 2.64466 0.00007 -0.00037 0.00006 0.00012 2.64479 R3 2.05666 0.00001 0.00009 -0.00005 0.00004 2.05669 R4 2.65333 0.00012 -0.00188 -0.00015 -0.00227 2.65105 R5 2.05927 0.00000 -0.00019 0.00003 -0.00015 2.05912 R6 2.65959 -0.00021 0.00291 -0.00199 0.00019 2.65979 R7 2.83750 0.00003 -0.00118 -0.00089 -0.00277 2.83474 R8 2.65583 0.00004 -0.00143 -0.00023 -0.00182 2.65400 R9 2.80772 -0.00007 -0.00198 0.00039 -0.00117 2.80655 R10 2.63591 -0.00013 0.00106 -0.00034 0.00097 2.63689 R11 2.05707 0.00000 -0.00013 -0.00004 -0.00016 2.05691 R12 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R13 2.09777 0.00038 -0.00106 0.00082 -0.00024 2.09754 R14 2.70458 0.00047 0.00480 -0.00171 0.00258 2.70716 R15 2.09972 0.00040 -0.00106 0.00055 -0.00051 2.09920 R16 2.09210 0.00001 -0.00162 0.00055 -0.00107 2.09102 R17 3.46258 -0.00015 0.00650 -0.00196 0.00525 3.46783 R18 2.08761 0.00010 -0.00304 0.00179 -0.00125 2.08636 R19 2.75626 0.00066 -0.00170 0.00041 -0.00129 2.75497 R20 3.15721 0.00058 -0.00043 -0.00120 -0.00147 3.15574 A1 2.09228 0.00001 0.00090 -0.00020 0.00075 2.09302 A2 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A3 2.09578 -0.00002 -0.00060 0.00034 -0.00029 2.09550 A4 2.10472 -0.00003 -0.00167 0.00001 -0.00229 2.10242 A5 2.08661 0.00003 0.00104 -0.00024 0.00112 2.08773 A6 2.09186 0.00000 0.00063 0.00023 0.00118 2.09303 A7 2.08531 -0.00001 0.00074 0.00025 0.00165 2.08696 A8 2.05951 -0.00034 0.01317 -0.00238 0.01331 2.07282 A9 2.13803 0.00035 -0.01389 0.00206 -0.01505 2.12298 A10 2.08721 0.00005 0.00108 0.00010 0.00137 2.08858 A11 2.10038 0.00017 -0.00963 0.00018 -0.01167 2.08872 A12 2.09556 -0.00022 0.00853 -0.00027 0.01021 2.10577 A13 2.10191 -0.00002 -0.00206 0.00010 -0.00244 2.09947 A14 2.09100 0.00000 0.00095 0.00008 0.00126 2.09226 A15 2.09028 0.00003 0.00110 -0.00017 0.00117 2.09144 A16 2.09473 0.00000 0.00113 -0.00025 0.00101 2.09574 A17 2.09443 -0.00001 -0.00061 0.00029 -0.00038 2.09405 A18 2.09401 0.00001 -0.00052 -0.00004 -0.00063 2.09338 A19 1.95217 -0.00024 0.00650 -0.00150 0.00601 1.95818 A20 2.03639 -0.00035 -0.00450 -0.00017 -0.00950 2.02689 A21 1.92851 0.00028 0.00034 0.00033 0.00176 1.93027 A22 1.82164 0.00029 -0.01345 0.00258 -0.00898 1.81266 A23 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90750 A24 1.80804 0.00004 0.01137 -0.00171 0.01083 1.81888 A25 1.93635 0.00007 0.00652 -0.00109 0.00545 1.94180 A26 1.91494 -0.00040 -0.01545 0.00036 -0.01616 1.89878 A27 1.95984 0.00008 0.00463 -0.00060 0.00454 1.96439 A28 1.88563 0.00034 0.00106 0.00219 0.00319 1.88882 A29 1.85514 -0.00005 0.00096 0.00024 0.00100 1.85614 A30 1.90972 -0.00001 0.00288 -0.00100 0.00256 1.91228 A31 1.87820 -0.00053 -0.00391 0.00017 -0.00354 1.87466 A32 1.70105 0.00024 0.00578 -0.00202 0.00119 1.70224 A33 1.95851 0.00028 0.00574 -0.00043 0.00568 1.96419 A34 2.15557 -0.00026 0.01211 -0.00191 0.00488 2.16045 D1 0.01393 -0.00010 0.00008 -0.00107 -0.00090 0.01303 D2 -3.12783 0.00002 0.00177 -0.00141 0.00046 -3.12737 D3 -3.13324 -0.00011 -0.00069 -0.00085 -0.00151 -3.13475 D4 0.00818 0.00001 0.00101 -0.00119 -0.00016 0.00803 D5 0.00446 -0.00004 -0.00236 0.00087 -0.00149 0.00297 D6 3.14002 -0.00002 -0.00199 0.00026 -0.00180 3.13822 D7 -3.13155 -0.00003 -0.00160 0.00066 -0.00088 -3.13243 D8 0.00401 -0.00001 -0.00122 0.00004 -0.00118 0.00283 D9 -0.02220 0.00016 0.00315 0.00040 0.00345 -0.01876 D10 3.09208 0.00030 0.00262 -0.00266 0.00020 3.09228 D11 3.11956 0.00003 0.00145 0.00074 0.00208 3.12164 D12 -0.04934 0.00017 0.00092 -0.00231 -0.00116 -0.05050 D13 0.01216 -0.00006 -0.00403 0.00044 -0.00359 0.00857 D14 -3.12053 0.00001 0.00609 -0.00186 0.00426 -3.11627 D15 -3.10084 -0.00020 -0.00409 0.00372 -0.00072 -3.10156 D16 0.04966 -0.00012 0.00603 0.00142 0.00713 0.05678 D17 0.65699 -0.00004 -0.12177 0.01459 -0.10655 0.55044 D18 2.75228 -0.00011 -0.13812 0.01672 -0.12090 2.63138 D19 -1.47239 -0.00009 -0.12595 0.01461 -0.11190 -1.58429 D20 -2.51280 0.00010 -0.12196 0.01140 -0.10957 -2.62237 D21 -0.41750 0.00003 -0.13831 0.01353 -0.12392 -0.54143 D22 1.64101 0.00005 -0.12614 0.01142 -0.11492 1.52609 D23 0.00603 -0.00008 0.00180 -0.00063 0.00126 0.00728 D24 -3.13278 0.00003 0.00370 -0.00124 0.00256 -3.13022 D25 3.13874 -0.00015 -0.00824 0.00167 -0.00679 3.13195 D26 -0.00007 -0.00005 -0.00633 0.00106 -0.00549 -0.00555 D27 -1.37439 0.00003 0.06862 -0.00808 0.06048 -1.31391 D28 0.70781 0.00024 0.06411 -0.00581 0.05748 0.76529 D29 2.83559 0.00000 0.06002 -0.00725 0.05243 2.88802 D30 1.77615 0.00011 0.07876 -0.01039 0.06846 1.84461 D31 -2.42484 0.00032 0.07426 -0.00813 0.06546 -2.35938 D32 -0.29705 0.00008 0.07017 -0.00956 0.06040 -0.23665 D33 -0.01443 0.00013 0.00143 -0.00003 0.00131 -0.01312 D34 3.13320 0.00011 0.00106 0.00059 0.00162 3.13481 D35 3.12438 0.00003 -0.00047 0.00058 0.00001 3.12439 D36 -0.01118 0.00000 -0.00085 0.00120 0.00032 -0.01086 D37 -0.10879 -0.00002 0.18950 -0.02354 0.16588 0.05709 D38 2.05487 -0.00034 0.18434 -0.02358 0.16069 2.21556 D39 -2.23186 -0.00020 0.18326 -0.02260 0.16135 -2.07052 D40 1.03375 0.00004 -0.01378 -0.00324 -0.01677 1.01698 D41 -0.99447 -0.00021 -0.02129 -0.00198 -0.02240 -1.01687 D42 -3.13636 0.00009 -0.01440 -0.00301 -0.01781 3.12902 D43 1.11860 -0.00016 -0.02191 -0.00175 -0.02343 1.09517 D44 -1.12371 0.00021 -0.01128 -0.00206 -0.01351 -1.13721 D45 3.13126 -0.00004 -0.01879 -0.00080 -0.01913 3.11213 D46 0.73591 0.00019 -0.10938 0.01724 -0.09302 0.64289 D47 -1.22807 0.00058 -0.10968 0.01818 -0.09141 -1.31948 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.195359 0.001800 NO RMS Displacement 0.054779 0.001200 NO Predicted change in Energy=-1.652538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.016643 0.183789 -0.525351 2 6 0 1.967486 1.103220 -0.566975 3 6 0 0.726214 0.792360 0.008068 4 6 0 0.535055 -0.465376 0.610239 5 6 0 1.591325 -1.390565 0.637920 6 6 0 2.827815 -1.063982 0.079779 7 1 0 -0.292511 2.493398 -0.891342 8 1 0 3.978578 0.435004 -0.968172 9 1 0 2.115880 2.068068 -1.051084 10 6 0 -0.354640 1.832502 -0.001744 11 6 0 -0.787933 -0.809053 1.191017 12 1 0 1.444051 -2.368178 1.093278 13 1 0 3.644876 -1.783362 0.110017 14 1 0 -0.949837 -0.290430 2.154972 15 16 0 -2.101522 -0.276811 0.025353 16 8 0 -1.861588 -0.956264 -1.241988 17 8 0 -1.700792 1.343359 -0.031032 18 1 0 -0.309421 2.451751 0.919383 19 1 0 -0.892132 -1.888595 1.397586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395642 0.000000 3 C 2.429189 1.402877 0.000000 4 C 2.805220 2.428618 1.407499 0.000000 5 C 2.421429 2.795037 2.431109 1.404438 0.000000 6 C 1.399560 2.419756 2.804973 2.428264 1.395380 7 H 4.052005 2.673087 2.177215 3.419642 4.579590 8 H 1.088356 2.156840 3.414471 3.893573 3.407522 9 H 2.153666 1.089639 2.163424 3.417213 3.884589 10 C 3.789190 2.498721 1.500078 2.538961 3.818914 11 C 4.290273 3.786774 2.501306 1.485164 2.510964 12 H 3.406690 3.883430 3.417890 2.163390 1.088471 13 H 2.160567 3.406510 3.894011 3.414425 2.156396 14 H 4.810611 4.226349 2.931003 2.149816 3.157412 15 S 5.168272 4.337299 3.023163 2.707247 3.905484 16 O 5.060674 4.399878 3.364081 3.068486 3.955411 17 O 4.882944 3.714992 2.489073 2.946482 4.331266 18 H 4.277103 3.035144 2.157919 3.052596 4.295980 19 H 4.824001 4.581253 3.425979 2.163869 2.644369 6 7 8 9 10 6 C 0.000000 7 H 4.830576 0.000000 8 H 2.160882 4.741844 0.000000 9 H 3.405208 2.450871 2.478592 0.000000 10 C 4.303984 1.109968 4.654434 2.694452 0.000000 11 C 3.791236 3.935460 5.378605 4.662292 2.930569 12 H 2.154742 5.530758 4.304791 4.972919 4.698944 13 H 1.089041 5.898848 2.488974 4.303429 5.392873 14 H 4.378980 4.178732 5.879588 5.023936 3.084238 15 S 4.992090 3.433207 6.201724 4.944052 2.738893 16 O 4.873312 3.805932 6.009836 5.000328 3.403867 17 O 5.129898 2.011462 5.827399 4.016552 1.432565 18 H 4.786185 1.811283 5.100693 3.148339 1.110851 19 H 4.031701 4.980020 5.892346 5.540696 4.011681 11 12 13 14 15 11 C 0.000000 12 H 2.724367 0.000000 13 H 4.665579 2.480411 0.000000 14 H 1.106523 3.342893 5.246149 0.000000 15 S 1.835094 4.252690 5.941208 2.421124 0.000000 16 O 2.663441 4.286515 5.730022 3.579659 1.457867 17 O 2.638104 4.992957 6.194549 2.830514 1.669945 18 H 3.306902 5.131922 5.850446 3.075121 3.384666 19 H 1.104056 2.404237 4.717346 1.769490 2.437929 16 17 18 19 16 O 0.000000 17 O 2.603946 0.000000 18 H 4.323808 2.016862 0.000000 19 H 2.962505 3.624970 4.405319 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 -2.961745 0.454667 0.437899 2 6 0 -1.863834 1.300943 0.275955 3 6 0 -0.639674 0.796814 -0.188103 4 6 0 -0.515932 -0.576683 -0.469611 5 6 0 -1.621307 -1.424832 -0.292871 6 6 0 -2.839775 -0.909752 0.151103 7 1 0 0.468028 2.607625 0.295868 8 1 0 -3.909844 0.854671 0.792334 9 1 0 -1.960577 2.359987 0.513404 10 6 0 0.496614 1.750853 -0.409223 11 6 0 0.788036 -1.118294 -0.930084 12 1 0 -1.526474 -2.489318 -0.499374 13 1 0 -3.694995 -1.571537 0.280134 14 1 0 0.981237 -0.854468 -1.987185 15 16 0 2.125144 -0.392533 0.096066 16 8 0 1.844236 -0.735648 1.484857 17 8 0 1.813784 1.212868 -0.242249 18 1 0 0.488394 2.133368 -1.452106 19 1 0 0.833472 -2.219853 -0.871396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871318 0.7813338 0.6543245 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 344.3133890330 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\EXERCISE 3\endoproduct-min-pm6-jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.011133 0.002684 -0.000092 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772026575827E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9978 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 -0.000122065 0.000000893 -0.000082393 2 6 0.000388136 0.000121374 -0.000160559 3 6 0.000228833 0.000103914 0.000507545 4 6 -0.000010126 -0.000125408 0.000178964 5 6 0.000173745 -0.000197295 -0.000044871 6 6 -0.000193349 -0.000040693 -0.000045854 7 1 0.000183340 0.000042604 -0.000276513 8 1 -0.000009641 -0.000036265 -0.000021963 9 1 0.000016712 0.000012130 0.000069012 10 6 0.000167841 0.000375338 -0.000641714 11 6 -0.000284266 -0.000278870 0.000176154 12 1 0.000004134 0.000028974 0.000021519 13 1 -0.000014445 -0.000006663 -0.000049723 14 1 0.000125482 -0.000098716 -0.000000637 15 16 -0.000180235 -0.000183103 0.000022160 16 8 0.000238932 -0.000537057 -0.000419417 17 8 -0.000683284 0.000673179 0.000607148 18 1 -0.000085052 0.000263682 0.000139975 19 1 0.000055309 -0.000118017 0.000021167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683284 RMS 0.000251420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000909067 RMS 0.000208216 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.06D-04 DEPred=-1.65D-04 R=-6.42D-01 Trust test=-6.42D-01 RLast= 4.49D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00751 0.01447 0.01618 0.01849 Eigenvalues --- 0.01983 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02581 0.04443 0.05935 0.06457 0.07112 Eigenvalues --- 0.07611 0.09511 0.10380 0.12303 0.12440 Eigenvalues --- 0.14630 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21765 0.22003 0.22654 0.23492 Eigenvalues --- 0.24445 0.24731 0.32348 0.32503 0.32887 Eigenvalues --- 0.33135 0.33205 0.34308 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37446 0.39724 0.41452 Eigenvalues --- 0.43782 0.45086 0.45795 0.46231 0.57824 Eigenvalues --- 0.92251 Eigenvalue 1 is 6.05D-05 Eigenvector: D37 D39 D38 D21 D18 1 -0.37893 -0.37380 -0.37097 0.27489 0.26483 D22 D19 D20 D17 D46 1 0.25745 0.24740 0.24438 0.23432 0.22847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94356475D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.135D+01 DidBck=T Rises=F En-DIIS coefs: 0.32506 0.00000 0.00000 0.00000 0.67494 Iteration 1 RMS(Cart)= 0.11446284 RMS(Int)= 0.24397898 Iteration 2 RMS(Cart)= 0.09678368 RMS(Int)= 0.17417188 Iteration 3 RMS(Cart)= 0.06957478 RMS(Int)= 0.11004664 Iteration 4 RMS(Cart)= 0.06655363 RMS(Int)= 0.05554500 Iteration 5 RMS(Cart)= 0.03825979 RMS(Int)= 0.03362244 Iteration 6 RMS(Cart)= 0.00711076 RMS(Int)= 0.03320079 Iteration 7 RMS(Cart)= 0.00023737 RMS(Int)= 0.03320040 Iteration 8 RMS(Cart)= 0.00001038 RMS(Int)= 0.03320040 Iteration 9 RMS(Cart)= 0.00000071 RMS(Int)= 0.03320040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63738 -0.00007 -0.00029 -0.00860 -0.00465 2.63273 R2 2.64479 0.00003 0.00010 -0.00048 0.01242 2.65721 R3 2.05669 -0.00001 0.00003 0.00008 0.00011 2.05680 R4 2.65105 0.00032 0.00057 0.01704 0.00913 2.66019 R5 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R6 2.65979 0.00056 0.00064 -0.00387 -0.01114 2.64865 R7 2.83474 0.00059 0.00091 0.01980 -0.00654 2.82819 R8 2.65400 0.00011 0.00026 0.01344 0.00953 2.66353 R9 2.80655 0.00011 0.00056 0.00526 0.03838 2.84493 R10 2.63689 -0.00014 -0.00036 -0.00866 -0.00053 2.63636 R11 2.05691 -0.00002 -0.00007 0.00094 0.00087 2.05778 R12 2.05799 -0.00001 0.00005 -0.00076 -0.00071 2.05728 R13 2.09754 0.00026 0.00047 0.00228 0.00274 2.10028 R14 2.70716 0.00073 0.00190 -0.00974 -0.03728 2.66988 R15 2.09920 0.00026 0.00010 0.00283 0.00293 2.10213 R16 2.09102 -0.00007 -0.00070 0.00427 0.00357 2.09459 R17 3.46783 0.00014 0.00154 -0.03626 -0.00856 3.45926 R18 2.08636 0.00011 -0.00012 0.00576 0.00563 2.09200 R19 2.75497 0.00065 0.00102 0.01323 0.01426 2.76923 R20 3.15574 0.00091 0.00235 0.01823 0.00781 3.16354 A1 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08997 A2 2.09465 -0.00003 0.00014 0.00438 0.00355 2.09820 A3 2.09550 -0.00007 -0.00037 0.00084 -0.00049 2.09501 A4 2.10242 -0.00005 -0.00005 0.01826 -0.00150 2.10092 A5 2.08773 0.00003 0.00015 -0.00779 0.00220 2.08992 A6 2.09303 0.00002 -0.00009 -0.01045 -0.00072 2.09232 A7 2.08696 -0.00014 -0.00032 -0.01459 0.00983 2.09679 A8 2.07282 -0.00010 -0.00039 -0.10400 -0.02405 2.04877 A9 2.12298 0.00025 0.00091 0.11952 0.01453 2.13752 A10 2.08858 -0.00001 0.00020 -0.00737 -0.00934 2.07923 A11 2.08872 0.00019 -0.00001 0.08341 0.03784 2.12656 A12 2.10577 -0.00018 -0.00028 -0.07540 -0.02864 2.07713 A13 2.09947 -0.00002 -0.00019 0.01723 0.00589 2.10536 A14 2.09226 0.00000 -0.00011 -0.01040 -0.00494 2.08732 A15 2.09144 0.00002 0.00030 -0.00681 -0.00095 2.09049 A16 2.09574 0.00012 0.00021 -0.00808 -0.00165 2.09409 A17 2.09405 -0.00007 -0.00030 0.00211 -0.00130 2.09276 A18 2.09338 -0.00005 0.00009 0.00598 0.00296 2.09634 A19 1.95818 -0.00013 -0.00141 -0.05638 -0.04083 1.91736 A20 2.02689 -0.00027 -0.00108 0.08313 -0.08350 1.94339 A21 1.93027 0.00020 0.00247 -0.00357 0.05616 1.98643 A22 1.81266 0.00024 0.00099 0.06079 0.11151 1.92418 A23 1.90750 -0.00002 0.00024 0.00030 -0.00781 1.89970 A24 1.81888 -0.00001 -0.00124 -0.08506 -0.02992 1.78896 A25 1.94180 -0.00001 0.00086 -0.03067 -0.03399 1.90781 A26 1.89878 -0.00032 -0.00542 0.08506 0.05952 1.95830 A27 1.96439 0.00007 0.00091 -0.02684 -0.01192 1.95247 A28 1.88882 0.00024 0.00200 -0.01503 -0.00966 1.87916 A29 1.85614 -0.00005 -0.00012 -0.00583 -0.00871 1.84742 A30 1.91228 0.00009 0.00203 -0.00921 0.00164 1.91392 A31 1.87466 -0.00040 -0.00252 0.01477 0.00174 1.87640 A32 1.70224 0.00045 -0.00139 -0.01957 -0.11218 1.59006 A33 1.96419 0.00011 0.00406 -0.02160 -0.00657 1.95762 A34 2.16045 -0.00031 -0.00170 -0.02448 -0.18457 1.97588 D1 0.01303 -0.00006 -0.00223 -0.00931 -0.01177 0.00126 D2 -3.12737 0.00003 -0.00229 -0.01857 -0.02015 3.13566 D3 -3.13475 -0.00008 -0.00292 -0.00614 -0.00958 3.13886 D4 0.00803 0.00002 -0.00298 -0.01540 -0.01796 -0.00993 D5 0.00297 -0.00002 -0.00216 -0.00202 -0.00489 -0.00191 D6 3.13822 -0.00002 -0.00250 0.00048 -0.00202 3.13621 D7 -3.13243 0.00000 -0.00148 -0.00521 -0.00709 -3.13952 D8 0.00283 0.00000 -0.00182 -0.00271 -0.00422 -0.00140 D9 -0.01876 0.00008 0.00532 0.01058 0.01730 -0.00146 D10 3.09228 0.00028 0.01452 0.04703 0.06329 -3.12762 D11 3.12164 -0.00001 0.00539 0.01987 0.02570 -3.13584 D12 -0.05050 0.00018 0.01459 0.05633 0.07168 0.02118 D13 0.00857 -0.00003 -0.00403 -0.00060 -0.00631 0.00226 D14 -3.11627 0.00008 0.00111 -0.04296 -0.04814 3.11877 D15 -3.10156 -0.00022 -0.01349 -0.03402 -0.05401 3.12761 D16 0.05678 -0.00011 -0.00835 -0.07639 -0.09585 -0.03906 D17 0.55044 -0.00006 -0.00296 0.74698 0.76700 1.31743 D18 2.63138 -0.00004 -0.00356 0.84547 0.82279 -2.82902 D19 -1.58429 -0.00009 -0.00406 0.78878 0.76670 -0.81759 D20 -2.62237 0.00013 0.00643 0.78167 0.81403 -1.80834 D21 -0.54143 0.00015 0.00583 0.88015 0.86982 0.32839 D22 1.52609 0.00010 0.00533 0.82347 0.81373 2.33982 D23 0.00728 -0.00005 -0.00032 -0.01083 -0.01021 -0.00293 D24 -3.13022 0.00002 -0.00032 -0.01747 -0.01784 3.13512 D25 3.13195 -0.00016 -0.00550 0.03352 0.03107 -3.12016 D26 -0.00555 -0.00008 -0.00551 0.02688 0.02344 0.01788 D27 -1.31391 -0.00007 0.01013 -0.35642 -0.34063 -1.65454 D28 0.76529 0.00002 0.00968 -0.33953 -0.33655 0.42875 D29 2.88802 -0.00004 0.00906 -0.30947 -0.29968 2.58833 D30 1.84461 0.00004 0.01531 -0.39989 -0.38260 1.46201 D31 -2.35938 0.00013 0.01486 -0.38300 -0.37852 -2.73789 D32 -0.23665 0.00007 0.01425 -0.35295 -0.34165 -0.57830 D33 -0.01312 0.00007 0.00343 0.01209 0.01588 0.00276 D34 3.13481 0.00007 0.00377 0.00961 0.01302 -3.13535 D35 3.12439 0.00000 0.00343 0.01872 0.02352 -3.13528 D36 -0.01086 0.00000 0.00377 0.01623 0.02066 0.00980 D37 0.05709 -0.00007 -0.00694 -1.21311 -1.16443 -1.10735 D38 2.21556 -0.00022 -0.00868 -1.18743 -1.19011 1.02545 D39 -2.07052 -0.00015 -0.00851 -1.19621 -1.16704 3.04563 D40 1.01698 0.00012 -0.00569 0.05072 0.04996 1.06694 D41 -1.01687 -0.00006 -0.00878 0.07795 0.09961 -0.91726 D42 3.12902 0.00007 -0.00666 0.05476 0.03791 -3.11626 D43 1.09517 -0.00011 -0.00975 0.08198 0.08756 1.18272 D44 -1.13721 0.00019 -0.00460 0.03461 0.02318 -1.11404 D45 3.11213 0.00001 -0.00768 0.06184 0.07283 -3.09823 D46 0.64289 0.00011 0.00880 0.73134 0.67871 1.32160 D47 -1.31948 0.00030 0.01107 0.73134 0.73103 -0.58845 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460906 0.001800 NO RMS Displacement 0.347981 0.001200 NO Predicted change in Energy=-8.103230D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.075193 0.249271 -0.389552 2 6 0 2.000207 1.130006 -0.487880 3 6 0 0.726798 0.753891 -0.020317 4 6 0 0.531290 -0.512790 0.546945 5 6 0 1.624298 -1.397454 0.643585 6 6 0 2.885210 -1.022770 0.178805 7 1 0 -0.716963 1.775409 -1.235696 8 1 0 4.058111 0.541753 -0.754197 9 1 0 2.148740 2.117989 -0.923335 10 6 0 -0.383976 1.744787 -0.175774 11 6 0 -0.806846 -0.944004 1.085365 12 1 0 1.482273 -2.381141 1.088515 13 1 0 3.722284 -1.714936 0.252343 14 1 0 -0.844330 -0.746297 2.175356 15 16 0 -2.191430 -0.033494 0.307635 16 8 0 -2.159731 -0.325223 -1.128095 17 8 0 -1.472344 1.434233 0.669875 18 1 0 -0.115156 2.775048 0.146305 19 1 0 -0.966081 -2.033442 0.970040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393182 0.000000 3 C 2.430213 1.407710 0.000000 4 C 2.815884 2.434617 1.401603 0.000000 5 C 2.425730 2.794561 2.423749 1.409481 0.000000 6 C 1.406134 2.421187 2.802663 2.436504 1.395101 7 H 4.174386 2.891156 2.145947 3.157815 4.368095 8 H 1.088412 2.156834 3.417781 3.904293 3.411417 9 H 2.152985 1.089860 2.167516 3.420361 3.884407 10 C 3.774668 2.481874 1.496616 2.541001 3.818140 11 C 4.320823 3.828337 2.541150 1.505474 2.512221 12 H 3.411912 3.883482 3.410085 2.165272 1.088933 13 H 2.165379 3.406930 3.891322 3.422629 2.157640 14 H 4.788796 4.324897 3.088687 2.144430 2.977323 15 S 5.320088 4.422261 3.040325 2.774922 4.066083 16 O 5.317887 4.453387 3.274708 3.175300 4.313630 17 O 4.817324 3.673086 2.403217 2.796526 4.196229 18 H 4.104268 2.753746 2.195842 3.374653 4.547830 19 H 4.836441 4.575128 3.408207 2.175664 2.687214 6 7 8 9 10 6 C 0.000000 7 H 4.775591 0.000000 8 H 2.166546 4.955308 0.000000 9 H 3.409028 2.902961 2.481697 0.000000 10 C 4.297986 1.111419 4.638319 2.666980 0.000000 11 C 3.802544 3.576396 5.409184 4.705972 2.999814 12 H 2.154293 5.245522 4.309738 4.973318 4.701552 13 H 1.088666 5.839836 2.493702 4.306922 5.386496 14 H 4.239354 4.243878 5.854510 5.173441 3.456188 15 S 5.173735 2.797866 6.365152 4.998124 2.581251 16 O 5.257946 2.550650 6.289118 4.957231 2.888800 17 O 5.026559 2.078028 5.780176 4.014734 1.412837 18 H 4.840111 1.808694 4.818160 2.588645 1.112401 19 H 4.059551 4.408478 5.903146 5.524614 3.990833 11 12 13 14 15 11 C 0.000000 12 H 2.702858 0.000000 13 H 4.669185 2.482068 0.000000 14 H 1.108410 3.044178 5.048783 0.000000 15 S 1.830563 4.429143 6.148359 2.410632 0.000000 16 O 2.666944 4.733324 6.199598 3.580554 1.465411 17 O 2.504303 4.843769 6.088987 2.723157 1.674075 18 H 3.897642 5.479582 5.907381 4.128996 3.496405 19 H 1.107037 2.475756 4.753662 1.767583 2.437222 16 17 18 19 16 O 0.000000 17 O 2.607851 0.000000 18 H 3.926329 1.978350 0.000000 19 H 2.957192 3.517268 4.952190 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 -3.030119 0.563888 0.263678 2 6 0 -1.876617 1.336189 0.145612 3 6 0 -0.633469 0.725145 -0.105105 4 6 0 -0.547657 -0.667676 -0.236159 5 6 0 -1.719525 -1.441630 -0.116331 6 6 0 -2.950301 -0.833877 0.132932 7 1 0 0.867890 1.952513 0.813905 8 1 0 -3.989574 1.038772 0.460074 9 1 0 -1.939405 2.420011 0.241431 10 6 0 0.564850 1.616573 -0.201262 11 6 0 0.756504 -1.358670 -0.533045 12 1 0 -1.662506 -2.523839 -0.222860 13 1 0 -3.849232 -1.440299 0.229722 14 1 0 0.845435 -1.519731 -1.626079 15 16 0 2.200899 -0.369587 0.002121 16 8 0 2.098242 -0.188521 1.452675 17 8 0 1.641561 0.963575 -0.841885 18 1 0 0.408899 2.510962 -0.844056 19 1 0 0.803686 -2.365083 -0.074310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1709315 0.7488305 0.6344434 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 344.9028760791 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\EXERCISE 3\endoproduct-min-pm6-jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997183 0.073968 -0.012306 0.001778 Ang= 8.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741406642543E-01 A.U. after 19 cycles NFock= 18 Conv=0.31D-08 -V/T= 0.9978 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 -0.000836872 -0.004200592 0.001435995 2 6 0.000190527 -0.001981463 0.001282389 3 6 0.009190170 0.001285447 -0.000804980 4 6 -0.006064810 -0.005813943 0.003642664 5 6 -0.000103533 0.001007673 -0.000139714 6 6 -0.001623984 0.003626709 -0.001391408 7 1 -0.001489267 0.001370945 -0.001429945 8 1 -0.000255648 -0.000260718 0.000312640 9 1 -0.000312133 -0.000549185 -0.000099202 10 6 0.007638151 0.009627030 -0.003710481 11 6 0.006440936 -0.004957549 -0.003255149 12 1 0.000107711 0.000211959 -0.000445019 13 1 -0.000226212 0.000301844 0.000093352 14 1 -0.000082615 0.000599655 -0.000137714 15 16 -0.002867618 -0.017448531 0.006914350 16 8 -0.000720496 0.003116975 -0.000165339 17 8 -0.012271239 0.013945358 -0.000954169 18 1 0.001894385 -0.001098532 -0.000216595 19 1 0.001392546 0.001216919 -0.000931676 ------------------------------------------------------------------- Cartesian Forces: Max 0.017448531 RMS 0.004569659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013947856 RMS 0.002958222 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 DE= 3.17D-03 DEPred=-8.10D-03 R=-3.91D-01 Trust test=-3.91D-01 RLast= 2.71D+00 DXMaxT set to 1.55D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51926. Iteration 1 RMS(Cart)= 0.09267098 RMS(Int)= 0.06898293 Iteration 2 RMS(Cart)= 0.06294589 RMS(Int)= 0.01323915 Iteration 3 RMS(Cart)= 0.01305071 RMS(Int)= 0.00614883 Iteration 4 RMS(Cart)= 0.00022074 RMS(Int)= 0.00614599 Iteration 5 RMS(Cart)= 0.00000098 RMS(Int)= 0.00614599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63273 -0.00041 0.00190 0.00000 0.00111 2.63385 R2 2.65721 -0.00501 -0.00651 0.00000 -0.00876 2.64844 R3 2.05680 -0.00041 -0.00007 0.00000 -0.00007 2.05673 R4 2.66019 -0.00147 -0.00356 0.00000 -0.00212 2.65807 R5 2.05954 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R6 2.64865 0.00674 0.00569 0.00000 0.00733 2.65597 R7 2.82819 0.00991 0.00483 0.00000 0.00921 2.83740 R8 2.66353 -0.00231 -0.00400 0.00000 -0.00323 2.66030 R9 2.84493 -0.00605 -0.01932 0.00000 -0.02446 2.82047 R10 2.63636 -0.00266 -0.00023 0.00000 -0.00169 2.63467 R11 2.05778 -0.00039 -0.00037 0.00000 -0.00037 2.05741 R12 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R13 2.10028 0.00185 -0.00130 0.00000 -0.00130 2.09898 R14 2.66988 0.01392 0.01802 0.00000 0.02320 2.69308 R15 2.10213 -0.00062 -0.00125 0.00000 -0.00125 2.10088 R16 2.09459 -0.00003 -0.00130 0.00000 -0.00130 2.09330 R17 3.45926 0.00130 0.00172 0.00000 -0.00211 3.45716 R18 2.09200 -0.00130 -0.00228 0.00000 -0.00228 2.08972 R19 2.76923 -0.00047 -0.00673 0.00000 -0.00673 2.76249 R20 3.16354 0.01395 -0.00329 0.00000 -0.00234 3.16120 A1 2.08997 0.00084 0.00120 0.00000 0.00084 2.09082 A2 2.09820 -0.00019 -0.00160 0.00000 -0.00143 2.09677 A3 2.09501 -0.00065 0.00040 0.00000 0.00058 2.09559 A4 2.10092 0.00063 0.00197 0.00000 0.00538 2.10630 A5 2.08992 -0.00014 -0.00172 0.00000 -0.00342 2.08650 A6 2.09232 -0.00049 -0.00024 0.00000 -0.00194 2.09038 A7 2.09679 -0.00251 -0.00596 0.00000 -0.01010 2.08668 A8 2.04877 0.00230 0.00557 0.00000 -0.00843 2.04034 A9 2.13752 0.00020 0.00027 0.00000 0.01861 2.15613 A10 2.07923 -0.00059 0.00414 0.00000 0.00426 2.08350 A11 2.12656 0.00495 -0.01359 0.00000 -0.00494 2.12162 A12 2.07713 -0.00436 0.00957 0.00000 0.00092 2.07805 A13 2.10536 0.00061 -0.00179 0.00000 0.00026 2.10563 A14 2.08732 -0.00017 0.00191 0.00000 0.00088 2.08820 A15 2.09049 -0.00044 -0.00011 0.00000 -0.00114 2.08935 A16 2.09409 0.00103 0.00033 0.00000 -0.00070 2.09338 A17 2.09276 -0.00054 0.00087 0.00000 0.00139 2.09415 A18 2.09634 -0.00048 -0.00121 0.00000 -0.00069 2.09565 A19 1.91736 0.00012 0.01808 0.00000 0.01170 1.92905 A20 1.94339 -0.00357 0.04829 0.00000 0.07949 2.02289 A21 1.98643 0.00105 -0.03007 0.00000 -0.03828 1.94815 A22 1.92418 0.00070 -0.05324 0.00000 -0.06275 1.86142 A23 1.89970 -0.00030 0.00409 0.00000 0.00611 1.90581 A24 1.78896 0.00215 0.00991 0.00000 -0.00041 1.78855 A25 1.90781 -0.00092 0.01482 0.00000 0.01536 1.92317 A26 1.95830 0.00144 -0.02252 0.00000 -0.01896 1.93934 A27 1.95247 -0.00092 0.00383 0.00000 0.00155 1.95401 A28 1.87916 -0.00093 0.00336 0.00000 0.00374 1.88290 A29 1.84742 0.00078 0.00400 0.00000 0.00443 1.85186 A30 1.91392 0.00049 -0.00218 0.00000 -0.00466 1.90926 A31 1.87640 0.00013 0.00093 0.00000 0.00201 1.87841 A32 1.59006 0.00322 0.05763 0.00000 0.07439 1.66445 A33 1.95762 -0.00411 0.00046 0.00000 -0.00134 1.95628 A34 1.97588 0.00051 0.09331 0.00000 0.12681 2.10269 D1 0.00126 0.00008 0.00658 0.00000 0.00642 0.00768 D2 3.13566 0.00036 0.01023 0.00000 0.00963 -3.13789 D3 3.13886 0.00004 0.00576 0.00000 0.00589 -3.13844 D4 -0.00993 0.00031 0.00941 0.00000 0.00910 -0.00083 D5 -0.00191 0.00004 0.00331 0.00000 0.00359 0.00168 D6 3.13621 0.00000 0.00198 0.00000 0.00212 3.13833 D7 -3.13952 0.00008 0.00414 0.00000 0.00412 -3.13539 D8 -0.00140 0.00004 0.00281 0.00000 0.00265 0.00126 D9 -0.00146 -0.00016 -0.01077 0.00000 -0.01111 -0.01256 D10 -3.12762 0.00075 -0.03297 0.00000 -0.03441 3.12116 D11 -3.13584 -0.00044 -0.01443 0.00000 -0.01432 3.13302 D12 0.02118 0.00047 -0.03662 0.00000 -0.03762 -0.01644 D13 0.00226 0.00012 0.00514 0.00000 0.00581 0.00807 D14 3.11877 0.00015 0.02279 0.00000 0.02394 -3.14048 D15 3.12761 -0.00081 0.02842 0.00000 0.03047 -3.12511 D16 -0.03906 -0.00079 0.04607 0.00000 0.04860 0.00953 D17 1.31743 0.00073 -0.34294 0.00000 -0.34608 0.97135 D18 -2.82902 -0.00071 -0.36446 0.00000 -0.36284 3.09132 D19 -0.81759 0.00029 -0.34001 0.00000 -0.33578 -1.15338 D20 -1.80834 0.00169 -0.36579 0.00000 -0.37011 -2.17845 D21 0.32839 0.00025 -0.38731 0.00000 -0.38687 -0.05848 D22 2.33982 0.00124 -0.36286 0.00000 -0.35981 1.98000 D23 -0.00293 -0.00001 0.00465 0.00000 0.00410 0.00117 D24 3.13512 0.00014 0.00794 0.00000 0.00781 -3.14026 D25 -3.12016 -0.00016 -0.01261 0.00000 -0.01348 -3.13365 D26 0.01788 -0.00001 -0.00932 0.00000 -0.00977 0.00811 D27 -1.65454 0.00003 0.14547 0.00000 0.14519 -1.50935 D28 0.42875 -0.00083 0.14491 0.00000 0.14792 0.57666 D29 2.58833 0.00020 0.12839 0.00000 0.12893 2.71727 D30 1.46201 0.00010 0.16312 0.00000 0.16331 1.62531 D31 -2.73789 -0.00076 0.16256 0.00000 0.16603 -2.57186 D32 -0.57830 0.00027 0.14604 0.00000 0.14705 -0.43125 D33 0.00276 -0.00007 -0.00893 0.00000 -0.00886 -0.00610 D34 -3.13535 -0.00003 -0.00760 0.00000 -0.00739 3.14044 D35 -3.13528 -0.00022 -0.01222 0.00000 -0.01258 3.13533 D36 0.00980 -0.00018 -0.01089 0.00000 -0.01111 -0.00131 D37 -1.10735 0.00572 0.51851 0.00000 0.51377 -0.59358 D38 1.02545 0.00393 0.53453 0.00000 0.53667 1.56212 D39 3.04563 0.00499 0.52221 0.00000 0.51815 -2.71941 D40 1.06694 -0.00043 -0.01723 0.00000 -0.01844 1.04850 D41 -0.91726 0.00277 -0.04009 0.00000 -0.04522 -0.96248 D42 -3.11626 -0.00131 -0.01044 0.00000 -0.00854 -3.12480 D43 1.18272 0.00189 -0.03330 0.00000 -0.03532 1.14740 D44 -1.11404 -0.00064 -0.00502 0.00000 -0.00370 -1.11774 D45 -3.09823 0.00256 -0.02788 0.00000 -0.03048 -3.12872 D46 1.32160 -0.00471 -0.30412 0.00000 -0.29490 1.02669 D47 -0.58845 -0.00558 -0.33213 0.00000 -0.33070 -0.91915 Item Value Threshold Converged? Maximum Force 0.013948 0.000450 NO RMS Force 0.002958 0.000300 NO Maximum Displacement 0.711760 0.001800 NO RMS Displacement 0.158644 0.001200 NO Predicted change in Energy=-3.805947D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.047265 0.218768 -0.446698 2 6 0 1.981138 1.113434 -0.521180 3 6 0 0.718491 0.769908 -0.005231 4 6 0 0.528333 -0.494869 0.577480 5 6 0 1.609326 -1.394250 0.643733 6 6 0 2.860070 -1.040398 0.139516 7 1 0 -0.494092 2.130912 -1.160684 8 1 0 4.021283 0.494937 -0.846167 9 1 0 2.130309 2.090153 -0.980967 10 6 0 -0.361979 1.807617 -0.106290 11 6 0 -0.792584 -0.906400 1.137357 12 1 0 1.466609 -2.375615 1.093070 13 1 0 3.689990 -1.742887 0.196595 14 1 0 -0.883618 -0.570156 2.188882 15 16 0 -2.170218 -0.164811 0.189173 16 8 0 -2.058100 -0.630511 -1.191970 17 8 0 -1.648405 1.414838 0.364656 18 1 0 -0.136810 2.696050 0.522952 19 1 0 -0.909461 -2.005886 1.155697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393772 0.000000 3 C 2.433483 1.406589 0.000000 4 C 2.811269 2.429884 1.405480 0.000000 5 C 2.420441 2.789937 2.428646 1.407772 0.000000 6 C 1.401495 2.418271 2.807940 2.434422 1.394205 7 H 4.087453 2.751543 2.158184 3.310784 4.484089 8 H 1.088373 2.156466 3.419243 3.899639 3.406812 9 H 2.151356 1.089787 2.165257 3.417224 3.879708 10 C 3.776673 2.478754 1.501488 2.561569 3.834127 11 C 4.303449 3.811038 2.529598 1.492529 2.500167 12 H 3.405904 3.878660 3.414712 2.164116 1.088737 13 H 2.162178 3.404989 3.896753 3.420336 2.156535 14 H 4.797971 4.287860 3.029300 2.143804 3.046537 15 S 5.270065 4.401394 3.042389 2.746252 4.000387 16 O 5.228906 4.450478 3.328510 3.136716 4.171705 17 O 4.913064 3.748218 2.480917 2.903527 4.310647 18 H 4.149154 2.842638 2.172680 3.259963 4.449060 19 H 4.813775 4.571394 3.420967 2.164430 2.642062 6 7 8 9 10 6 C 0.000000 7 H 4.795637 0.000000 8 H 2.162693 4.812893 0.000000 9 H 3.404171 2.630863 2.477633 0.000000 10 C 4.307344 1.110730 4.635033 2.656386 0.000000 11 C 3.788869 3.820387 5.391793 4.691474 3.016284 12 H 2.152627 5.406712 4.304308 4.968421 4.720341 13 H 1.088814 5.861319 2.490976 4.302494 5.395950 14 H 4.293744 4.320543 5.865493 5.119467 3.345702 15 S 5.106165 3.146722 6.312042 4.994859 2.692118 16 O 5.111679 3.173729 6.192343 4.998931 3.162277 17 O 5.138602 2.042515 5.870066 4.067608 1.425117 18 H 4.805139 1.811536 4.899911 2.787241 1.111737 19 H 4.021711 4.759333 5.879950 5.530196 4.054029 11 12 13 14 15 11 C 0.000000 12 H 2.695275 0.000000 13 H 4.655987 2.479403 0.000000 14 H 1.107724 3.159755 5.124686 0.000000 15 S 1.829448 4.350998 6.068972 2.412152 0.000000 16 O 2.665222 4.548666 6.017145 3.579554 1.461849 17 O 2.591842 4.959983 6.204671 2.802303 1.672835 18 H 3.712840 5.349558 5.869845 3.741811 3.525718 19 H 1.105832 2.405479 4.705741 1.769028 2.431714 16 17 18 19 16 O 0.000000 17 O 2.602766 0.000000 18 H 4.206938 1.987834 0.000000 19 H 2.953399 3.587916 4.806824 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 -3.011603 0.511408 0.343728 2 6 0 -1.881820 1.316163 0.207486 3 6 0 -0.640014 0.756474 -0.143452 4 6 0 -0.536501 -0.630827 -0.343589 5 6 0 -1.681612 -1.436775 -0.198712 6 6 0 -2.910553 -0.871300 0.138553 7 1 0 0.651960 2.300677 0.633723 8 1 0 -3.968718 0.954261 0.612740 9 1 0 -1.964249 2.390402 0.371349 10 6 0 0.514507 1.704661 -0.293420 11 6 0 0.758995 -1.271918 -0.715525 12 1 0 -1.606159 -2.512094 -0.351502 13 1 0 -3.790503 -1.503289 0.247155 14 1 0 0.894281 -1.250849 -1.814755 15 16 0 2.171963 -0.390154 0.041374 16 8 0 1.999863 -0.441368 1.492153 17 8 0 1.775453 1.108802 -0.586549 18 1 0 0.369123 2.394371 -1.153143 19 1 0 0.791937 -2.337794 -0.422801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0762014 0.7571515 0.6364339 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 343.8976562016 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\EXERCISE 3\endoproduct-min-pm6-jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027595 -0.004450 0.000677 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999400 -0.034134 0.005761 -0.000996 Ang= -3.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776520976563E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 0.9977 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 -0.000333292 -0.001154886 0.000252367 2 6 -0.000025705 -0.000354738 0.000570637 3 6 0.001917703 -0.000578254 0.002068952 4 6 -0.001824971 -0.001037701 0.000610559 5 6 -0.000025209 0.000319039 -0.000126050 6 6 -0.000529084 0.000884027 -0.000443436 7 1 -0.000353968 0.000422550 -0.000736623 8 1 -0.000077128 -0.000059376 0.000080908 9 1 -0.000104949 -0.000119768 -0.000073717 10 6 0.000707697 0.001535056 -0.002170162 11 6 0.002005501 -0.000652878 -0.001299782 12 1 0.000031522 0.000015378 -0.000135034 13 1 -0.000068024 0.000079788 0.000028334 14 1 -0.000069308 0.000291298 0.000070186 15 16 0.000533110 -0.004149056 0.001276577 16 8 -0.000208884 0.000607524 -0.000109961 17 8 -0.002231506 0.003883970 0.000238978 18 1 0.000286499 -0.000195654 0.000246730 19 1 0.000369994 0.000263684 -0.000349464 ------------------------------------------------------------------- Cartesian Forces: Max 0.004149056 RMS 0.001118571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003595694 RMS 0.000722818 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00865 0.01597 0.01620 0.01723 Eigenvalues --- 0.02012 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02517 0.04398 0.05873 0.06565 0.07097 Eigenvalues --- 0.07569 0.09838 0.10703 0.12176 0.12357 Eigenvalues --- 0.15452 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20383 0.21732 0.22001 0.22685 0.23074 Eigenvalues --- 0.24280 0.24713 0.32493 0.32549 0.32891 Eigenvalues --- 0.33161 0.33229 0.34856 0.34901 0.34919 Eigenvalues --- 0.34998 0.35005 0.38369 0.39558 0.41447 Eigenvalues --- 0.43924 0.45746 0.46105 0.46437 0.50173 Eigenvalues --- 0.91974 RFO step: Lambda=-1.85672098D-04 EMin= 2.76281883D-04 Quartic linear search produced a step of -0.10301. Iteration 1 RMS(Cart)= 0.01825005 RMS(Int)= 0.00053256 Iteration 2 RMS(Cart)= 0.00028351 RMS(Int)= 0.00048643 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00048643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63385 -0.00018 0.00026 -0.00084 -0.00064 2.63321 R2 2.64844 -0.00140 -0.00039 -0.00147 -0.00204 2.64641 R3 2.05673 -0.00011 -0.00001 -0.00019 -0.00020 2.05653 R4 2.65807 -0.00048 -0.00049 -0.00050 -0.00086 2.65720 R5 2.05940 -0.00009 -0.00001 -0.00014 -0.00015 2.05924 R6 2.65597 0.00040 0.00037 -0.00256 -0.00209 2.65389 R7 2.83740 0.00248 0.00001 0.00321 0.00356 2.84096 R8 2.66030 -0.00066 -0.00046 -0.00040 -0.00080 2.65950 R9 2.82047 -0.00284 -0.00131 -0.00425 -0.00599 2.81448 R10 2.63467 -0.00087 0.00013 -0.00158 -0.00157 2.63310 R11 2.05741 -0.00007 -0.00004 -0.00004 -0.00008 2.05734 R12 2.05756 -0.00010 0.00003 -0.00022 -0.00019 2.05737 R13 2.09898 0.00086 -0.00012 0.00235 0.00222 2.10120 R14 2.69308 0.00235 0.00118 0.00110 0.00272 2.69580 R15 2.10088 0.00004 -0.00012 0.00026 0.00014 2.10102 R16 2.09330 0.00016 -0.00012 0.00079 0.00067 2.09397 R17 3.45716 -0.00033 0.00056 -0.00262 -0.00239 3.45477 R18 2.08972 -0.00031 -0.00022 -0.00041 -0.00063 2.08909 R19 2.76249 -0.00011 -0.00064 0.00107 0.00042 2.76292 R20 3.16120 0.00360 -0.00041 0.00730 0.00702 3.16822 A1 2.09082 0.00014 0.00015 -0.00033 -0.00021 2.09061 A2 2.09677 -0.00002 -0.00017 0.00052 0.00036 2.09714 A3 2.09559 -0.00012 0.00002 -0.00019 -0.00015 2.09543 A4 2.10630 0.00020 -0.00016 0.00083 0.00094 2.10724 A5 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A6 2.09038 -0.00016 0.00015 -0.00089 -0.00088 2.08950 A7 2.08668 -0.00068 -0.00014 -0.00070 -0.00119 2.08550 A8 2.04034 -0.00012 0.00197 -0.00345 -0.00261 2.03773 A9 2.15613 0.00081 -0.00186 0.00429 0.00378 2.15991 A10 2.08350 0.00015 0.00038 0.00001 0.00042 2.08392 A11 2.12162 0.00085 -0.00219 0.00548 0.00392 2.12554 A12 2.07805 -0.00100 0.00180 -0.00552 -0.00437 2.07368 A13 2.10563 0.00008 -0.00038 0.00077 0.00054 2.10617 A14 2.08820 0.00001 0.00029 -0.00034 -0.00013 2.08807 A15 2.08935 -0.00009 0.00010 -0.00042 -0.00041 2.08895 A16 2.09338 0.00010 0.00014 -0.00052 -0.00047 2.09291 A17 2.09415 -0.00005 0.00003 0.00007 0.00015 2.09429 A18 2.09565 -0.00005 -0.00017 0.00045 0.00033 2.09598 A19 1.92905 0.00050 0.00238 -0.00053 0.00139 1.93045 A20 2.02289 -0.00096 0.00139 -0.00825 -0.00439 2.01849 A21 1.94815 -0.00011 -0.00202 0.00199 -0.00072 1.94743 A22 1.86142 0.00054 -0.00410 0.00966 0.00478 1.86621 A23 1.90581 0.00003 0.00018 0.00153 0.00185 1.90766 A24 1.78855 0.00003 0.00201 -0.00392 -0.00272 1.78584 A25 1.92317 0.00011 0.00136 -0.00281 -0.00139 1.92178 A26 1.93934 0.00005 -0.00251 0.00629 0.00404 1.94338 A27 1.95401 -0.00040 0.00060 -0.00325 -0.00284 1.95118 A28 1.88290 -0.00024 0.00028 -0.00243 -0.00215 1.88076 A29 1.85186 0.00023 0.00034 0.00163 0.00200 1.85386 A30 1.90926 0.00027 0.00005 0.00033 0.00022 1.90949 A31 1.87841 0.00017 -0.00002 0.00120 0.00125 1.87966 A32 1.66445 0.00129 0.00377 -0.00109 0.00404 1.66849 A33 1.95628 -0.00078 0.00023 -0.00446 -0.00439 1.95189 A34 2.10269 -0.00162 0.00545 -0.01727 -0.00912 2.09357 D1 0.00768 0.00000 0.00064 -0.00260 -0.00197 0.00571 D2 -3.13789 0.00018 0.00104 0.00342 0.00442 -3.13348 D3 -3.13844 -0.00003 0.00054 -0.00284 -0.00230 -3.14074 D4 -0.00083 0.00015 0.00093 0.00317 0.00408 0.00326 D5 0.00168 0.00003 0.00029 -0.00156 -0.00126 0.00042 D6 3.13833 -0.00001 0.00017 -0.00021 -0.00003 3.13830 D7 -3.13539 0.00005 0.00040 -0.00131 -0.00092 -3.13632 D8 0.00126 0.00001 0.00028 0.00003 0.00031 0.00156 D9 -0.01256 -0.00003 -0.00099 0.00489 0.00389 -0.00867 D10 3.12116 0.00047 -0.00300 0.02429 0.02120 -3.14083 D11 3.13302 -0.00021 -0.00139 -0.00114 -0.00250 3.13051 D12 -0.01644 0.00029 -0.00339 0.01826 0.01480 -0.00164 D13 0.00807 0.00005 0.00042 -0.00303 -0.00259 0.00548 D14 -3.14048 0.00032 0.00205 -0.00835 -0.00623 3.13648 D15 -3.12511 -0.00048 0.00250 -0.02375 -0.02114 3.13694 D16 0.00953 -0.00021 0.00413 -0.02906 -0.02479 -0.01525 D17 0.97135 0.00014 -0.03238 0.06409 0.03142 1.00278 D18 3.09132 0.00054 -0.03492 0.07049 0.03567 3.12700 D19 -1.15338 -0.00016 -0.03286 0.06115 0.02859 -1.12479 D20 -2.17845 0.00066 -0.03444 0.08431 0.04951 -2.12894 D21 -0.05848 0.00106 -0.03698 0.09070 0.05376 -0.00472 D22 1.98000 0.00035 -0.03492 0.08137 0.04668 2.02668 D23 0.00117 -0.00003 0.00050 -0.00108 -0.00061 0.00056 D24 -3.14026 0.00010 0.00077 -0.00043 0.00034 -3.13992 D25 -3.13365 -0.00030 -0.00111 0.00405 0.00289 -3.13075 D26 0.00811 -0.00016 -0.00084 0.00471 0.00384 0.01195 D27 -1.50935 -0.00014 0.01390 -0.02208 -0.00823 -1.51758 D28 0.57666 -0.00034 0.01351 -0.02291 -0.00923 0.56744 D29 2.71727 -0.00024 0.01219 -0.02025 -0.00804 2.70923 D30 1.62531 0.00013 0.01554 -0.02736 -0.01183 1.61348 D31 -2.57186 -0.00007 0.01514 -0.02819 -0.01283 -2.58469 D32 -0.43125 0.00003 0.01382 -0.02552 -0.01165 -0.44290 D33 -0.00610 -0.00001 -0.00086 0.00340 0.00255 -0.00355 D34 3.14044 0.00003 -0.00075 0.00205 0.00132 -3.14142 D35 3.13533 -0.00015 -0.00113 0.00274 0.00160 3.13693 D36 -0.00131 -0.00010 -0.00102 0.00140 0.00037 -0.00094 D37 -0.59358 0.00019 0.04994 -0.09262 -0.04308 -0.63666 D38 1.56212 0.00059 0.05076 -0.09137 -0.04053 1.52159 D39 -2.71941 0.00084 0.05022 -0.08768 -0.03783 -2.75724 D40 1.04850 -0.00028 -0.00152 0.01260 0.01100 1.05950 D41 -0.96248 0.00001 -0.00329 0.01754 0.01382 -0.94866 D42 -3.12480 -0.00027 -0.00119 0.01140 0.01035 -3.11445 D43 1.14740 0.00002 -0.00297 0.01634 0.01317 1.16057 D44 -1.11774 0.00001 -0.00061 0.01218 0.01167 -1.10606 D45 -3.12872 0.00030 -0.00239 0.01712 0.01449 -3.11422 D46 1.02669 -0.00044 -0.02995 0.04117 0.01194 1.03864 D47 -0.91915 -0.00103 -0.03182 0.04152 0.00980 -0.90935 Item Value Threshold Converged? Maximum Force 0.003596 0.000450 NO RMS Force 0.000723 0.000300 NO Maximum Displacement 0.086247 0.001800 NO RMS Displacement 0.018233 0.001200 NO Predicted change in Energy=-9.212796D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.049924 0.221642 -0.435644 2 6 0 1.985266 1.117874 -0.505891 3 6 0 0.720298 0.772305 0.001695 4 6 0 0.528381 -0.494882 0.575870 5 6 0 1.608119 -1.395302 0.639364 6 6 0 2.859715 -1.040697 0.140107 7 1 0 -0.509852 2.095280 -1.185555 8 1 0 4.025200 0.499215 -0.830756 9 1 0 2.135662 2.096238 -0.961567 10 6 0 -0.364001 1.806309 -0.121807 11 6 0 -0.787720 -0.911759 1.134686 12 1 0 1.463270 -2.379241 1.082246 13 1 0 3.688372 -1.744769 0.193998 14 1 0 -0.871837 -0.590296 2.191770 15 16 0 -2.172501 -0.156647 0.210326 16 8 0 -2.081825 -0.611631 -1.176190 17 8 0 -1.642092 1.424304 0.383782 18 1 0 -0.133519 2.714090 0.477312 19 1 0 -0.903313 -2.011199 1.136176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393435 0.000000 3 C 2.433444 1.406131 0.000000 4 C 2.809758 2.427695 1.404376 0.000000 5 C 2.418461 2.787455 2.427627 1.407346 0.000000 6 C 1.400417 2.416900 2.807711 2.433705 1.393375 7 H 4.092052 2.764576 2.161734 3.299922 4.472169 8 H 1.088267 2.156295 3.419054 3.898021 3.404810 9 H 2.150949 1.089705 2.164238 3.414816 3.877130 10 C 3.776843 2.478007 1.503370 2.564874 3.836529 11 C 4.298609 3.807933 2.528608 1.489357 2.493833 12 H 3.403829 3.876142 3.413480 2.163619 1.088697 13 H 2.161212 3.403695 3.896422 3.419588 2.155905 14 H 4.789860 4.284654 3.031173 2.140292 3.034499 15 S 5.275803 4.407312 3.045449 2.746414 4.001428 16 O 5.251438 4.470092 3.339848 3.145874 4.186415 17 O 4.912521 3.747418 2.480319 2.903640 4.310380 18 H 4.144887 2.829106 2.173877 3.278006 4.466169 19 H 4.804610 4.564140 3.416293 2.159377 2.633143 6 7 8 9 10 6 C 0.000000 7 H 4.790168 0.000000 8 H 2.161541 4.820789 0.000000 9 H 3.402691 2.654979 2.477489 0.000000 10 C 4.308873 1.111907 4.634241 2.652842 0.000000 11 C 3.782803 3.808282 5.386837 4.689188 3.024270 12 H 2.151601 5.390499 4.302159 4.965803 4.723081 13 H 1.088712 5.854419 2.489787 4.301114 5.397371 14 H 4.282133 4.330090 5.856934 5.119185 3.369608 15 S 5.109762 3.127949 6.318663 5.000909 2.689644 16 O 5.131818 3.130265 6.216837 5.016554 3.147869 17 O 5.138276 2.048169 5.869335 4.066065 1.426558 18 H 4.813687 1.813747 4.889955 2.757045 1.111814 19 H 4.011784 4.733753 5.870370 5.523309 4.055459 11 12 13 14 15 11 C 0.000000 12 H 2.687603 0.000000 13 H 4.649107 2.478430 0.000000 14 H 1.108079 3.143898 5.110715 0.000000 15 S 1.828183 4.349598 6.072250 2.409543 0.000000 16 O 2.665508 4.559899 6.037929 3.578782 1.462073 17 O 2.598269 4.959646 6.204264 2.814378 1.676552 18 H 3.742579 5.371937 5.879501 3.795187 3.531268 19 H 1.105501 2.395638 4.694918 1.770377 2.430514 16 17 18 19 16 O 0.000000 17 O 2.602289 0.000000 18 H 4.194089 1.986979 0.000000 19 H 2.948680 3.593685 4.832705 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 -3.015574 0.512263 0.334874 2 6 0 -1.886215 1.316457 0.195298 3 6 0 -0.642311 0.755804 -0.144670 4 6 0 -0.538173 -0.631738 -0.334816 5 6 0 -1.683019 -1.437004 -0.188200 6 6 0 -2.912732 -0.870962 0.141796 7 1 0 0.663622 2.270815 0.675313 8 1 0 -3.973819 0.956246 0.597497 9 1 0 -1.969070 2.391372 0.353886 10 6 0 0.516280 1.705484 -0.270746 11 6 0 0.752159 -1.278569 -0.702020 12 1 0 -1.606370 -2.513279 -0.333180 13 1 0 -3.792268 -1.502900 0.252997 14 1 0 0.881227 -1.273553 -1.802546 15 16 0 2.173275 -0.391659 0.030149 16 8 0 2.020995 -0.431511 1.483724 17 8 0 1.770402 1.109606 -0.598119 18 1 0 0.368389 2.422097 -1.107839 19 1 0 0.782214 -2.339416 -0.392451 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0823296 0.7560521 0.6346657 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 343.8669676694 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\EXERCISE 3\endoproduct-min-pm6-jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000976 -0.000912 -0.000076 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777929802617E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 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 0.000172684 -0.000362550 -0.000013771 2 6 0.000106617 0.000102218 -0.000059390 3 6 0.000923921 0.000629954 0.000426401 4 6 -0.000731873 -0.000685020 0.000561952 5 6 0.000183738 -0.000350860 0.000160689 6 6 0.000112707 0.000214633 -0.000174423 7 1 -0.000220487 -0.000017766 0.000056898 8 1 0.000013626 0.000038769 0.000031974 9 1 0.000023924 0.000041867 0.000024404 10 6 0.000379674 0.000757059 -0.001044026 11 6 0.000163675 -0.000511672 -0.000619726 12 1 0.000023835 -0.000089056 -0.000086350 13 1 0.000013978 -0.000036173 0.000005822 14 1 -0.000136708 0.000131282 0.000222909 15 16 -0.000029161 -0.003190116 0.001153734 16 8 -0.000063735 0.000625424 -0.000075621 17 8 -0.001147569 0.002960255 -0.000399431 18 1 0.000243445 -0.000152934 0.000000974 19 1 -0.000032291 -0.000105314 -0.000173018 ------------------------------------------------------------------- Cartesian Forces: Max 0.003190116 RMS 0.000702458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002630458 RMS 0.000419600 Search for a local minimum. Step number 9 out of a maximum of 111 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 8 9 DE= -1.41D-04 DEPred=-9.21D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 2.6079D-01 4.2045D-01 Trust test= 1.53D+00 RLast= 1.40D-01 DXMaxT set to 2.61D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00845 0.01154 0.01615 0.01729 Eigenvalues --- 0.02014 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02518 0.04464 0.05922 0.06306 0.06741 Eigenvalues --- 0.07102 0.09930 0.10726 0.12134 0.12337 Eigenvalues --- 0.14933 0.15994 0.15999 0.16002 0.16005 Eigenvalues --- 0.19909 0.21147 0.22000 0.22703 0.22970 Eigenvalues --- 0.24434 0.24700 0.31914 0.32503 0.32655 Eigenvalues --- 0.33169 0.33297 0.33796 0.34867 0.34936 Eigenvalues --- 0.34998 0.35038 0.37184 0.39715 0.41566 Eigenvalues --- 0.42613 0.44731 0.45814 0.46177 0.54901 Eigenvalues --- 0.91973 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.58111220D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98193 -0.98193 Iteration 1 RMS(Cart)= 0.03773529 RMS(Int)= 0.00092435 Iteration 2 RMS(Cart)= 0.00110993 RMS(Int)= 0.00029731 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00029731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63321 0.00029 -0.00062 0.00108 0.00051 2.63372 R2 2.64641 -0.00011 -0.00200 0.00141 -0.00046 2.64594 R3 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R4 2.65720 0.00029 -0.00085 0.00160 0.00069 2.65789 R5 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R6 2.65389 0.00133 -0.00205 0.00245 0.00014 2.65403 R7 2.84096 0.00128 0.00349 0.00079 0.00398 2.84494 R8 2.65950 0.00048 -0.00079 0.00318 0.00234 2.66184 R9 2.81448 -0.00014 -0.00589 0.00391 -0.00183 2.81265 R10 2.63310 0.00017 -0.00154 0.00172 0.00025 2.63335 R11 2.05734 0.00004 -0.00007 0.00046 0.00039 2.05773 R12 2.05737 0.00003 -0.00019 0.00038 0.00019 2.05755 R13 2.10120 -0.00003 0.00218 -0.00119 0.00100 2.10220 R14 2.69580 0.00132 0.00267 0.00110 0.00361 2.69941 R15 2.10102 -0.00007 0.00014 0.00010 0.00024 2.10127 R16 2.09397 0.00026 0.00066 0.00195 0.00261 2.09657 R17 3.45477 -0.00019 -0.00235 -0.00298 -0.00506 3.44970 R18 2.08909 0.00011 -0.00061 0.00145 0.00084 2.08993 R19 2.76292 -0.00013 0.00042 0.00002 0.00044 2.76335 R20 3.16822 0.00263 0.00690 0.00762 0.01462 3.18284 A1 2.09061 0.00014 -0.00021 -0.00020 -0.00039 2.09022 A2 2.09714 -0.00009 0.00036 -0.00042 -0.00007 2.09706 A3 2.09543 -0.00005 -0.00015 0.00062 0.00046 2.09589 A4 2.10724 0.00010 0.00092 0.00041 0.00114 2.10838 A5 2.08644 -0.00006 -0.00006 -0.00047 -0.00044 2.08600 A6 2.08950 -0.00004 -0.00086 0.00006 -0.00072 2.08878 A7 2.08550 -0.00026 -0.00117 0.00061 -0.00038 2.08512 A8 2.03773 0.00005 -0.00256 -0.00202 -0.00385 2.03389 A9 2.15991 0.00020 0.00372 0.00138 0.00382 2.16373 A10 2.08392 -0.00015 0.00042 -0.00151 -0.00102 2.08290 A11 2.12554 0.00034 0.00385 0.00289 0.00607 2.13161 A12 2.07368 -0.00019 -0.00429 -0.00140 -0.00510 2.06858 A13 2.10617 0.00002 0.00053 0.00057 0.00095 2.10711 A14 2.08807 0.00005 -0.00013 0.00023 0.00017 2.08824 A15 2.08895 -0.00007 -0.00040 -0.00080 -0.00112 2.08782 A16 2.09291 0.00015 -0.00046 0.00014 -0.00029 2.09262 A17 2.09429 -0.00006 0.00014 0.00017 0.00030 2.09459 A18 2.09598 -0.00009 0.00032 -0.00031 0.00000 2.09597 A19 1.93045 0.00011 0.00137 -0.00237 -0.00079 1.92966 A20 2.01849 -0.00016 -0.00431 -0.00019 -0.00601 2.01249 A21 1.94743 -0.00012 -0.00071 -0.00027 -0.00052 1.94690 A22 1.86621 0.00013 0.00470 0.00033 0.00557 1.87178 A23 1.90766 0.00006 0.00181 0.00152 0.00324 1.91090 A24 1.78584 -0.00002 -0.00267 0.00140 -0.00089 1.78495 A25 1.92178 0.00011 -0.00137 -0.00044 -0.00168 1.92010 A26 1.94338 0.00000 0.00397 0.00685 0.01043 1.95382 A27 1.95118 -0.00003 -0.00278 0.00025 -0.00244 1.94874 A28 1.88076 -0.00022 -0.00211 -0.00342 -0.00555 1.87521 A29 1.85386 0.00007 0.00196 -0.00007 0.00184 1.85569 A30 1.90949 0.00007 0.00022 -0.00368 -0.00321 1.90628 A31 1.87966 0.00018 0.00123 0.00094 0.00218 1.88184 A32 1.66849 0.00082 0.00397 0.00558 0.00888 1.67737 A33 1.95189 -0.00078 -0.00431 -0.01030 -0.01442 1.93747 A34 2.09357 -0.00079 -0.00896 -0.00566 -0.01560 2.07797 D1 0.00571 0.00005 -0.00193 0.00117 -0.00075 0.00496 D2 -3.13348 0.00005 0.00434 -0.00009 0.00426 -3.12922 D3 -3.14074 0.00003 -0.00226 0.00093 -0.00133 3.14112 D4 0.00326 0.00003 0.00401 -0.00033 0.00368 0.00694 D5 0.00042 -0.00001 -0.00123 -0.00373 -0.00496 -0.00454 D6 3.13830 -0.00004 -0.00003 -0.00247 -0.00251 3.13579 D7 -3.13632 0.00001 -0.00090 -0.00349 -0.00439 -3.14070 D8 0.00156 -0.00003 0.00030 -0.00224 -0.00194 -0.00038 D9 -0.00867 -0.00005 0.00382 0.00350 0.00732 -0.00135 D10 -3.14083 0.00019 0.02082 0.00783 0.02865 -3.11217 D11 3.13051 -0.00004 -0.00246 0.00476 0.00231 3.13282 D12 -0.00164 0.00020 0.01453 0.00910 0.02364 0.02200 D13 0.00548 0.00001 -0.00254 -0.00556 -0.00812 -0.00264 D14 3.13648 0.00020 -0.00612 -0.00699 -0.01308 3.12340 D15 3.13694 -0.00025 -0.02076 -0.01024 -0.03117 3.10576 D16 -0.01525 -0.00006 -0.02434 -0.01167 -0.03614 -0.05139 D17 1.00278 0.00017 0.03085 0.03833 0.06939 1.07216 D18 3.12700 0.00032 0.03503 0.03674 0.07174 -3.08445 D19 -1.12479 0.00009 0.02807 0.03823 0.06616 -1.05863 D20 -2.12894 0.00043 0.04862 0.04287 0.09181 -2.03713 D21 -0.00472 0.00057 0.05279 0.04129 0.09417 0.08945 D22 2.02668 0.00035 0.04583 0.04278 0.08858 2.11526 D23 0.00056 0.00003 -0.00060 0.00305 0.00248 0.00304 D24 -3.13992 0.00010 0.00033 0.00553 0.00590 -3.13402 D25 -3.13075 -0.00016 0.00284 0.00441 0.00720 -3.12355 D26 0.01195 -0.00009 0.00377 0.00689 0.01061 0.02256 D27 -1.51758 -0.00012 -0.00808 -0.01935 -0.02750 -1.54508 D28 0.56744 -0.00032 -0.00906 -0.01953 -0.02886 0.53858 D29 2.70923 -0.00026 -0.00789 -0.01914 -0.02719 2.68204 D30 1.61348 0.00008 -0.01162 -0.02078 -0.03240 1.58108 D31 -2.58469 -0.00012 -0.01260 -0.02095 -0.03376 -2.61845 D32 -0.44290 -0.00006 -0.01144 -0.02056 -0.03209 -0.47499 D33 -0.00355 -0.00003 0.00250 0.00162 0.00410 0.00055 D34 -3.14142 0.00001 0.00130 0.00036 0.00165 -3.13978 D35 3.13693 -0.00010 0.00157 -0.00086 0.00069 3.13762 D36 -0.00094 -0.00007 0.00036 -0.00212 -0.00176 -0.00271 D37 -0.63666 0.00027 -0.04230 -0.03271 -0.07459 -0.71124 D38 1.52159 0.00041 -0.03980 -0.03568 -0.07541 1.44618 D39 -2.75724 0.00051 -0.03714 -0.03325 -0.07005 -2.82729 D40 1.05950 -0.00023 0.01080 0.01298 0.02377 1.08327 D41 -0.94866 0.00023 0.01357 0.02164 0.03526 -0.91341 D42 -3.11445 -0.00024 0.01017 0.01437 0.02441 -3.09004 D43 1.16057 0.00023 0.01293 0.02304 0.03590 1.19647 D44 -1.10606 -0.00023 0.01146 0.01054 0.02197 -1.08410 D45 -3.11422 0.00023 0.01423 0.01921 0.03345 -3.08077 D46 1.03864 -0.00033 0.01173 0.00377 0.01510 1.05374 D47 -0.90935 -0.00071 0.00962 0.00283 0.01242 -0.89693 Item Value Threshold Converged? Maximum Force 0.002630 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.175572 0.001800 NO RMS Displacement 0.037647 0.001200 NO Predicted change in Energy=-1.000329D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059150 0.230203 -0.414276 2 6 0 1.993965 1.126329 -0.483232 3 6 0 0.723610 0.774168 0.007081 4 6 0 0.528762 -0.497251 0.571007 5 6 0 1.609783 -1.398231 0.632169 6 6 0 2.864546 -1.039091 0.143852 7 1 0 -0.542738 2.020050 -1.227621 8 1 0 4.037618 0.513580 -0.797316 9 1 0 2.146950 2.109012 -0.928984 10 6 0 -0.366599 1.800218 -0.151443 11 6 0 -0.783969 -0.923414 1.128169 12 1 0 1.462519 -2.387849 1.061915 13 1 0 3.692507 -1.744350 0.194842 14 1 0 -0.853769 -0.636400 2.197584 15 16 0 -2.182383 -0.136225 0.257978 16 8 0 -2.139460 -0.566370 -1.138971 17 8 0 -1.626769 1.445493 0.420096 18 1 0 -0.121115 2.743099 0.384403 19 1 0 -0.905058 -2.022138 1.092670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393705 0.000000 3 C 2.434786 1.406494 0.000000 4 C 2.811198 2.427808 1.404452 0.000000 5 C 2.418162 2.786597 2.428036 1.408585 0.000000 6 C 1.400173 2.416648 2.808954 2.435557 1.393509 7 H 4.103496 2.790648 2.163411 3.274138 4.447113 8 H 1.088311 2.156531 3.420176 3.899507 3.404825 9 H 2.151036 1.089846 2.164236 3.414836 3.876403 10 C 3.777537 2.477191 1.505478 2.569430 3.840601 11 C 4.298782 3.809853 2.532079 1.488391 2.490284 12 H 3.403316 3.875482 3.414237 2.165007 1.088903 13 H 2.161255 3.403766 3.897760 3.421408 2.156106 14 H 4.783696 4.289940 3.045675 2.139278 3.016620 15 S 5.297156 4.425530 3.055579 2.752932 4.014125 16 O 5.308979 4.514469 3.362685 3.169892 4.229155 17 O 4.912326 3.745342 2.479021 2.905743 4.313585 18 H 4.131176 2.800054 2.175458 3.310140 4.495332 19 H 4.801965 4.560772 3.413267 2.157140 2.631681 6 7 8 9 10 6 C 0.000000 7 H 4.780049 0.000000 8 H 2.161638 4.840896 0.000000 9 H 3.402421 2.707678 2.477370 0.000000 10 C 4.311516 1.112434 4.633543 2.649123 0.000000 11 C 3.780731 3.777820 5.387035 4.692310 3.038055 12 H 2.151202 5.356547 4.301878 4.965267 4.728405 13 H 1.088811 5.842209 2.490326 4.301177 5.400020 14 H 4.266831 4.345745 5.849576 5.130012 3.419411 15 S 5.128322 3.089492 6.342263 5.019272 2.685984 16 O 5.187406 3.040879 6.280072 5.057180 3.117529 17 O 5.140174 2.054315 5.868206 4.062171 1.428466 18 H 4.824624 1.816367 4.864388 2.696511 1.111943 19 H 4.009557 4.674859 5.867874 5.519803 4.055633 11 12 13 14 15 11 C 0.000000 12 H 2.682474 0.000000 13 H 4.645844 2.477650 0.000000 14 H 1.109459 3.118093 5.089907 0.000000 15 S 1.825503 4.359063 6.091337 2.403635 0.000000 16 O 2.665476 4.597384 6.097420 3.576382 1.462304 17 O 2.612165 4.964891 6.206491 2.844516 1.684287 18 H 3.799458 5.412351 5.892100 3.904538 3.543348 19 H 1.105945 2.395853 4.692639 1.773058 2.425889 16 17 18 19 16 O 0.000000 17 O 2.596370 0.000000 18 H 4.164969 1.987976 0.000000 19 H 2.936534 3.605231 4.880951 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 -3.028666 0.515894 0.313695 2 6 0 -1.897331 1.317697 0.173673 3 6 0 -0.648317 0.752400 -0.140382 4 6 0 -0.542664 -0.637419 -0.312797 5 6 0 -1.690344 -1.440532 -0.164636 6 6 0 -2.923218 -0.870222 0.146225 7 1 0 0.685047 2.206909 0.746688 8 1 0 -3.989852 0.964436 0.557322 9 1 0 -1.981592 2.394878 0.316305 10 6 0 0.516284 1.702192 -0.230190 11 6 0 0.744196 -1.295483 -0.668117 12 1 0 -1.612697 -2.519378 -0.290225 13 1 0 -3.803350 -1.501037 0.260023 14 1 0 0.860737 -1.330965 -1.770867 15 16 0 2.180868 -0.392631 0.005153 16 8 0 2.072324 -0.402448 1.463390 17 8 0 1.756776 1.111993 -0.621804 18 1 0 0.358815 2.467873 -1.020983 19 1 0 0.776573 -2.344123 -0.318228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0970081 0.7513261 0.6292314 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 343.6194884997 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\EXERCISE 3\endoproduct-min-pm6-jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003210 -0.002044 -0.000567 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779170220015E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9977 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 -0.000086803 0.000074629 0.000041985 2 6 0.000127002 -0.000188528 -0.000224518 3 6 0.000317930 0.000723452 -0.000919637 4 6 0.000677395 -0.000528805 0.000385295 5 6 -0.000063029 0.000124632 -0.000054871 6 6 -0.000114395 0.000123322 0.000219277 7 1 -0.000021865 -0.000133689 0.000505901 8 1 -0.000019100 0.000023118 0.000035067 9 1 0.000062679 0.000015534 0.000138317 10 6 -0.000274320 -0.000402482 0.000540013 11 6 -0.000665253 0.000048149 -0.000019232 12 1 -0.000005496 0.000102088 -0.000007015 13 1 -0.000047383 -0.000016305 -0.000038350 14 1 0.000160708 -0.000193929 -0.000039956 15 16 -0.000118510 -0.000690722 0.000750675 16 8 0.000006554 0.000295862 -0.000263421 17 8 0.000223241 0.001052384 -0.000789680 18 1 -0.000111597 -0.000264351 -0.000237651 19 1 -0.000047756 -0.000164361 -0.000022199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052384 RMS 0.000352622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000607240 RMS 0.000183595 Search for a local minimum. Step number 10 out of a maximum of 111 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 8 9 10 DE= -1.24D-04 DEPred=-1.00D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 4.3860D-01 8.0662D-01 Trust test= 1.24D+00 RLast= 2.69D-01 DXMaxT set to 4.39D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00694 0.01250 0.01611 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02600 0.04427 0.05732 0.05953 0.06788 Eigenvalues --- 0.07118 0.10054 0.10782 0.12162 0.12314 Eigenvalues --- 0.14766 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19678 0.21362 0.22000 0.22727 0.23097 Eigenvalues --- 0.24519 0.24667 0.31801 0.32507 0.32752 Eigenvalues --- 0.33173 0.33440 0.34847 0.34894 0.34943 Eigenvalues --- 0.35007 0.35051 0.38015 0.41502 0.41540 Eigenvalues --- 0.42902 0.44536 0.45835 0.46291 0.55680 Eigenvalues --- 0.92014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-8.82173886D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29548 -0.25635 -0.03914 Iteration 1 RMS(Cart)= 0.03925562 RMS(Int)= 0.00111925 Iteration 2 RMS(Cart)= 0.00131232 RMS(Int)= 0.00034300 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00034300 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63372 -0.00018 0.00013 -0.00093 -0.00075 2.63298 R2 2.64594 0.00001 -0.00022 0.00001 -0.00006 2.64589 R3 2.05661 -0.00002 0.00002 -0.00017 -0.00015 2.05646 R4 2.65789 0.00001 0.00017 -0.00022 -0.00015 2.65774 R5 2.05951 -0.00003 0.00007 -0.00011 -0.00004 2.05947 R6 2.65403 0.00059 -0.00004 -0.00096 -0.00123 2.65280 R7 2.84494 -0.00004 0.00132 -0.00068 0.00033 2.84527 R8 2.66184 -0.00035 0.00066 -0.00115 -0.00055 2.66129 R9 2.81265 0.00061 -0.00077 0.00183 0.00128 2.81393 R10 2.63335 -0.00014 0.00001 -0.00093 -0.00083 2.63252 R11 2.05773 -0.00009 0.00011 -0.00030 -0.00019 2.05754 R12 2.05755 -0.00003 0.00005 -0.00023 -0.00018 2.05737 R13 2.10220 -0.00051 0.00038 -0.00047 -0.00009 2.10211 R14 2.69941 -0.00045 0.00117 -0.00331 -0.00237 2.69704 R15 2.10127 -0.00036 0.00008 -0.00046 -0.00038 2.10089 R16 2.09657 -0.00010 0.00080 0.00037 0.00117 2.09774 R17 3.44970 0.00003 -0.00159 -0.00146 -0.00278 3.44692 R18 2.08993 0.00017 0.00022 0.00091 0.00113 2.09107 R19 2.76335 0.00016 0.00015 0.00092 0.00106 2.76442 R20 3.18284 0.00046 0.00459 0.00297 0.00761 3.19045 A1 2.09022 0.00004 -0.00012 -0.00022 -0.00033 2.08989 A2 2.09706 -0.00004 -0.00001 0.00009 0.00007 2.09713 A3 2.09589 0.00000 0.00013 0.00014 0.00026 2.09615 A4 2.10838 -0.00008 0.00038 -0.00053 -0.00038 2.10800 A5 2.08600 0.00001 -0.00013 0.00021 0.00019 2.08618 A6 2.08878 0.00007 -0.00025 0.00034 0.00020 2.08898 A7 2.08512 -0.00003 -0.00016 0.00082 0.00092 2.08604 A8 2.03389 0.00035 -0.00124 0.00036 0.00004 2.03393 A9 2.16373 -0.00032 0.00128 -0.00121 -0.00122 2.16251 A10 2.08290 -0.00006 -0.00029 -0.00053 -0.00078 2.08212 A11 2.13161 -0.00004 0.00195 0.00266 0.00390 2.13551 A12 2.06858 0.00010 -0.00168 -0.00217 -0.00320 2.06538 A13 2.10711 0.00000 0.00030 0.00025 0.00039 2.10750 A14 2.08824 -0.00003 0.00004 -0.00035 -0.00023 2.08801 A15 2.08782 0.00003 -0.00035 0.00011 -0.00016 2.08766 A16 2.09262 0.00013 -0.00010 0.00021 0.00016 2.09278 A17 2.09459 -0.00004 0.00009 0.00001 0.00007 2.09466 A18 2.09597 -0.00009 0.00001 -0.00022 -0.00023 2.09574 A19 1.92966 -0.00013 -0.00018 -0.00291 -0.00279 1.92687 A20 2.01249 0.00057 -0.00195 -0.00545 -0.00916 2.00332 A21 1.94690 -0.00002 -0.00018 0.00406 0.00439 1.95129 A22 1.87178 -0.00021 0.00183 0.00617 0.00859 1.88036 A23 1.91090 0.00001 0.00103 -0.00021 0.00071 1.91161 A24 1.78495 -0.00025 -0.00037 -0.00128 -0.00113 1.78382 A25 1.92010 -0.00010 -0.00055 -0.00376 -0.00418 1.91592 A26 1.95382 0.00003 0.00324 0.00730 0.01008 1.96390 A27 1.94874 0.00001 -0.00083 -0.00237 -0.00308 1.94566 A28 1.87521 0.00005 -0.00172 0.00045 -0.00124 1.87397 A29 1.85569 -0.00005 0.00062 -0.00074 -0.00018 1.85551 A30 1.90628 0.00006 -0.00094 -0.00120 -0.00189 1.90439 A31 1.88184 0.00013 0.00069 0.00070 0.00128 1.88312 A32 1.67737 0.00015 0.00278 -0.00237 -0.00040 1.67697 A33 1.93747 -0.00039 -0.00443 -0.00635 -0.01058 1.92688 A34 2.07797 -0.00015 -0.00497 -0.01407 -0.02035 2.05762 D1 0.00496 0.00006 -0.00030 -0.00018 -0.00046 0.00450 D2 -3.12922 -0.00008 0.00143 -0.00283 -0.00136 -3.13058 D3 3.14112 0.00007 -0.00048 0.00105 0.00057 -3.14149 D4 0.00694 -0.00007 0.00125 -0.00159 -0.00033 0.00661 D5 -0.00454 0.00000 -0.00152 -0.00023 -0.00176 -0.00630 D6 3.13579 -0.00004 -0.00074 -0.00080 -0.00155 3.13423 D7 -3.14070 -0.00001 -0.00133 -0.00147 -0.00279 3.13969 D8 -0.00038 -0.00005 -0.00056 -0.00203 -0.00259 -0.00296 D9 -0.00135 -0.00006 0.00232 0.00119 0.00350 0.00216 D10 -3.11217 -0.00011 0.00930 0.00212 0.01148 -3.10069 D11 3.13282 0.00008 0.00058 0.00384 0.00441 3.13723 D12 0.02200 0.00003 0.00756 0.00476 0.01238 0.03438 D13 -0.00264 -0.00001 -0.00250 -0.00177 -0.00429 -0.00692 D14 3.12340 0.00004 -0.00411 -0.00512 -0.00921 3.11418 D15 3.10576 0.00006 -0.01004 -0.00273 -0.01286 3.09291 D16 -0.05139 0.00010 -0.01165 -0.00608 -0.01778 -0.06917 D17 1.07216 0.00008 0.02173 0.05664 0.07860 1.15076 D18 -3.08445 0.00013 0.02259 0.05854 0.08109 -3.00336 D19 -1.05863 0.00017 0.02067 0.05615 0.07663 -0.98201 D20 -2.03713 0.00003 0.02907 0.05757 0.08692 -1.95021 D21 0.08945 0.00007 0.02993 0.05947 0.08941 0.17886 D22 2.11526 0.00012 0.02800 0.05708 0.08495 2.20021 D23 0.00304 0.00007 0.00071 0.00137 0.00212 0.00516 D24 -3.13402 0.00001 0.00176 -0.00001 0.00177 -3.13225 D25 -3.12355 0.00003 0.00224 0.00456 0.00678 -3.11677 D26 0.02256 -0.00003 0.00329 0.00318 0.00644 0.02900 D27 -1.54508 -0.00022 -0.00845 -0.03412 -0.04259 -1.58767 D28 0.53858 -0.00021 -0.00889 -0.03136 -0.04045 0.49813 D29 2.68204 -0.00010 -0.00835 -0.02932 -0.03780 2.64423 D30 1.58108 -0.00018 -0.01004 -0.03743 -0.04745 1.53363 D31 -2.61845 -0.00016 -0.01048 -0.03467 -0.04531 -2.66376 D32 -0.47499 -0.00006 -0.00994 -0.03263 -0.04266 -0.51766 D33 0.00055 -0.00007 0.00131 -0.00037 0.00092 0.00148 D34 -3.13978 -0.00003 0.00054 0.00019 0.00072 -3.13905 D35 3.13762 -0.00001 0.00027 0.00101 0.00127 3.13889 D36 -0.00271 0.00003 -0.00051 0.00157 0.00107 -0.00164 D37 -0.71124 0.00009 -0.02372 -0.06806 -0.09137 -0.80261 D38 1.44618 0.00015 -0.02387 -0.07081 -0.09470 1.35149 D39 -2.82729 -0.00002 -0.02218 -0.06923 -0.09108 -2.91836 D40 1.08327 -0.00012 0.00745 0.01199 0.01942 1.10269 D41 -0.91341 0.00021 0.01096 0.01964 0.03070 -0.88271 D42 -3.09004 -0.00019 0.00762 0.01207 0.01955 -3.07049 D43 1.19647 0.00014 0.01112 0.01972 0.03083 1.22731 D44 -1.08410 -0.00019 0.00695 0.01083 0.01772 -1.06638 D45 -3.08077 0.00014 0.01045 0.01848 0.02900 -3.05177 D46 1.05374 -0.00022 0.00493 0.02920 0.03353 1.08727 D47 -0.89693 -0.00033 0.00405 0.03121 0.03511 -0.86182 Item Value Threshold Converged? Maximum Force 0.000607 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.176099 0.001800 NO RMS Displacement 0.039264 0.001200 NO Predicted change in Energy=-2.825483D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.067188 0.238326 -0.395754 2 6 0 2.000071 1.130984 -0.471495 3 6 0 0.725993 0.771576 0.003439 4 6 0 0.529797 -0.501108 0.562402 5 6 0 1.612865 -1.398754 0.629427 6 6 0 2.870617 -1.034169 0.154262 7 1 0 -0.586646 1.939401 -1.255637 8 1 0 4.048821 0.527060 -0.766262 9 1 0 2.154496 2.116814 -0.909687 10 6 0 -0.369923 1.788482 -0.175052 11 6 0 -0.783008 -0.934907 1.115285 12 1 0 1.464747 -2.390412 1.053886 13 1 0 3.699685 -1.737668 0.209356 14 1 0 -0.834396 -0.690090 2.196810 15 16 0 -2.191085 -0.108184 0.302301 16 8 0 -2.191356 -0.502277 -1.106481 17 8 0 -1.598966 1.463578 0.473661 18 1 0 -0.108575 2.763296 0.291216 19 1 0 -0.912778 -2.031113 1.038245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393311 0.000000 3 C 2.434112 1.406417 0.000000 4 C 2.811259 2.427833 1.403801 0.000000 5 C 2.417867 2.785953 2.426672 1.408296 0.000000 6 C 1.400143 2.416053 2.807646 2.435194 1.393070 7 H 4.121111 2.821262 2.161506 3.241572 4.419795 8 H 1.088231 2.156152 3.419563 3.899488 3.404495 9 H 2.150779 1.089825 2.164274 3.414704 3.875752 10 C 3.776960 2.477307 1.505652 2.568182 3.838894 11 C 4.299270 3.811995 2.534832 1.489066 2.488256 12 H 3.402872 3.874737 3.412824 2.164522 1.088802 13 H 2.161194 3.403147 3.896351 3.420806 2.155490 14 H 4.775532 4.297716 3.063031 2.137295 2.991318 15 S 5.315711 4.438478 3.061477 2.761384 4.030213 16 O 5.357790 4.542996 3.371284 3.192154 4.276581 17 O 4.902052 3.735907 2.470913 2.898188 4.305005 18 H 4.114956 2.773545 2.178592 3.337273 4.516680 19 H 4.800711 4.556628 3.407559 2.156007 2.635504 6 7 8 9 10 6 C 0.000000 7 H 4.773113 0.000000 8 H 2.161704 4.870498 0.000000 9 H 3.401987 2.768576 2.477168 0.000000 10 C 4.310094 1.112389 4.633143 2.649562 0.000000 11 C 3.779205 3.731149 5.387405 4.694938 3.041786 12 H 2.150625 5.318777 4.301397 4.964520 4.726463 13 H 1.088714 5.834353 2.490525 4.300802 5.398445 14 H 4.244705 4.346837 5.840125 5.144172 3.461905 15 S 5.147834 3.032160 6.362530 5.030268 2.672422 16 O 5.243659 2.925599 6.333648 5.077873 3.071280 17 O 5.130100 2.059531 5.857642 4.053250 1.427213 18 H 4.828569 1.816620 4.837659 2.642270 1.111742 19 H 4.011159 4.597090 5.866682 5.514336 4.044266 11 12 13 14 15 11 C 0.000000 12 H 2.678556 0.000000 13 H 4.643238 2.476743 0.000000 14 H 1.110078 3.079518 5.060167 0.000000 15 S 1.824033 4.374763 6.112694 2.401746 0.000000 16 O 2.665869 4.647508 6.161329 3.576080 1.462866 17 O 2.613466 4.957442 6.196251 2.862183 1.688315 18 H 3.848462 5.442215 5.896458 4.010484 3.547163 19 H 1.106545 2.404571 4.695528 1.773912 2.423497 16 17 18 19 16 O 0.000000 17 O 2.590823 0.000000 18 H 4.117706 1.985905 0.000000 19 H 2.927789 3.605895 4.918450 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 -3.038521 0.524481 0.291974 2 6 0 -1.902649 1.320278 0.158491 3 6 0 -0.651305 0.746117 -0.128714 4 6 0 -0.548068 -0.645141 -0.284920 5 6 0 -1.700474 -1.441985 -0.142447 6 6 0 -2.935128 -0.864007 0.144284 7 1 0 0.721534 2.132598 0.801390 8 1 0 -4.001767 0.979466 0.514218 9 1 0 -1.985193 2.399659 0.284353 10 6 0 0.521007 1.688348 -0.198530 11 6 0 0.737638 -1.315847 -0.623194 12 1 0 -1.625057 -2.522448 -0.253806 13 1 0 -3.818546 -1.490690 0.254463 14 1 0 0.837390 -1.402512 -1.725379 15 16 0 2.188515 -0.392027 -0.016062 16 8 0 2.119226 -0.355720 1.444711 17 8 0 1.734888 1.099525 -0.664060 18 1 0 0.354476 2.500421 -0.939324 19 1 0 0.773012 -2.347967 -0.225801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1190061 0.7471441 0.6255165 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 343.5996474326 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\EXERCISE 3\endoproduct-min-pm6-jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005737 -0.002033 -0.000132 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779403710235E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9977 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 0.000215155 -0.000019919 0.000072654 2 6 0.000048202 -0.000021946 -0.000226268 3 6 0.000514892 0.001191310 -0.001325164 4 6 0.000136375 -0.000564632 0.000508390 5 6 -0.000025004 -0.000259520 0.000171382 6 6 0.000251467 0.000077750 0.000070837 7 1 -0.000043772 0.000067921 0.000377173 8 1 0.000032127 -0.000004770 -0.000004844 9 1 0.000023287 0.000006315 0.000080610 10 6 0.000205432 0.000060526 0.000797844 11 6 -0.000620368 -0.000264693 0.000119531 12 1 0.000013594 0.000013105 0.000049802 13 1 0.000033373 -0.000033516 -0.000030600 14 1 0.000099245 -0.000237364 -0.000156708 15 16 -0.000192280 -0.000363224 0.001103269 16 8 -0.000022801 0.000195878 -0.000356450 17 8 -0.000608421 0.000518403 -0.000963117 18 1 -0.000021292 -0.000278216 -0.000264262 19 1 -0.000039212 -0.000083408 -0.000024080 ------------------------------------------------------------------- Cartesian Forces: Max 0.001325164 RMS 0.000397239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001251214 RMS 0.000228797 Search for a local minimum. Step number 11 out of a maximum of 111 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 9 10 11 DE= -2.33D-05 DEPred=-2.83D-05 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 7.3763D-01 8.8055D-01 Trust test= 8.26D-01 RLast= 2.94D-01 DXMaxT set to 7.38D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00066 0.00379 0.01234 0.01617 0.01755 Eigenvalues --- 0.02016 0.02096 0.02119 0.02121 0.02137 Eigenvalues --- 0.02592 0.04175 0.05145 0.05973 0.06785 Eigenvalues --- 0.07139 0.10141 0.10880 0.12077 0.12270 Eigenvalues --- 0.14592 0.15991 0.16001 0.16003 0.16013 Eigenvalues --- 0.19419 0.21359 0.22000 0.22748 0.23116 Eigenvalues --- 0.24419 0.24704 0.31221 0.32527 0.32769 Eigenvalues --- 0.33193 0.33618 0.34766 0.34900 0.34929 Eigenvalues --- 0.35002 0.35051 0.38096 0.41091 0.41599 Eigenvalues --- 0.42877 0.44436 0.45834 0.46337 0.56891 Eigenvalues --- 0.92097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.64054983D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44643 1.19652 -0.86406 0.22111 Iteration 1 RMS(Cart)= 0.00911238 RMS(Int)= 0.00020490 Iteration 2 RMS(Cart)= 0.00006643 RMS(Int)= 0.00019576 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63298 0.00029 0.00088 -0.00094 -0.00002 2.63295 R2 2.64589 0.00016 0.00018 -0.00111 -0.00083 2.64506 R3 2.05646 0.00003 0.00018 -0.00023 -0.00005 2.05641 R4 2.65774 0.00022 0.00071 -0.00084 -0.00018 2.65757 R5 2.05947 -0.00002 0.00023 -0.00021 0.00001 2.05948 R6 2.65280 0.00125 0.00123 -0.00014 0.00092 2.65372 R7 2.84527 0.00027 0.00159 -0.00031 0.00112 2.84640 R8 2.66129 0.00027 0.00199 -0.00238 -0.00043 2.66086 R9 2.81393 0.00081 -0.00055 -0.00073 -0.00121 2.81272 R10 2.63252 0.00034 0.00097 -0.00130 -0.00028 2.63224 R11 2.05754 0.00001 0.00037 -0.00050 -0.00012 2.05741 R12 2.05737 0.00005 0.00026 -0.00027 0.00000 2.05737 R13 2.10211 -0.00035 0.00020 -0.00091 -0.00071 2.10140 R14 2.69704 0.00034 0.00303 -0.00165 0.00129 2.69834 R15 2.10089 -0.00036 0.00034 -0.00083 -0.00050 2.10039 R16 2.09774 -0.00021 0.00088 -0.00017 0.00071 2.09845 R17 3.44692 0.00018 -0.00119 -0.00170 -0.00275 3.44417 R18 2.09107 0.00009 0.00005 0.00082 0.00087 2.09194 R19 2.76442 0.00029 -0.00040 0.00013 -0.00027 2.76415 R20 3.19045 0.00031 0.00363 0.00121 0.00490 3.19535 A1 2.08989 0.00010 -0.00002 -0.00007 -0.00008 2.08981 A2 2.09713 -0.00004 -0.00017 -0.00009 -0.00026 2.09687 A3 2.09615 -0.00007 0.00019 0.00017 0.00035 2.09650 A4 2.10800 0.00002 0.00074 -0.00023 0.00037 2.10838 A5 2.08618 -0.00002 -0.00038 -0.00009 -0.00040 2.08579 A6 2.08898 0.00000 -0.00038 0.00034 0.00003 2.08901 A7 2.08604 -0.00010 -0.00049 -0.00017 -0.00052 2.08552 A8 2.03393 0.00060 -0.00192 0.00101 -0.00036 2.03356 A9 2.16251 -0.00049 0.00230 -0.00060 0.00093 2.16344 A10 2.08212 -0.00012 -0.00032 0.00013 -0.00015 2.08197 A11 2.13551 0.00009 0.00088 0.00131 0.00171 2.13722 A12 2.06538 0.00003 -0.00055 -0.00146 -0.00158 2.06381 A13 2.10750 -0.00001 0.00028 0.00009 0.00026 2.10776 A14 2.08801 0.00001 0.00026 -0.00027 0.00005 2.08806 A15 2.08766 0.00000 -0.00054 0.00018 -0.00031 2.08736 A16 2.09278 0.00011 -0.00017 0.00025 0.00011 2.09289 A17 2.09466 -0.00007 0.00012 0.00015 0.00025 2.09491 A18 2.09574 -0.00005 0.00005 -0.00040 -0.00036 2.09538 A19 1.92687 -0.00006 0.00073 -0.00075 0.00011 1.92698 A20 2.00332 0.00042 0.00218 0.00364 0.00487 2.00820 A21 1.95129 -0.00002 -0.00260 -0.00038 -0.00268 1.94861 A22 1.88036 -0.00025 -0.00223 -0.00176 -0.00367 1.87669 A23 1.91161 -0.00007 0.00128 -0.00037 0.00085 1.91246 A24 1.78382 -0.00005 0.00065 -0.00049 0.00043 1.78425 A25 1.91592 -0.00011 0.00155 -0.00237 -0.00072 1.91520 A26 1.96390 0.00009 0.00024 0.00534 0.00522 1.96912 A27 1.94566 0.00003 0.00076 -0.00271 -0.00185 1.94381 A28 1.87397 -0.00001 -0.00241 0.00204 -0.00035 1.87362 A29 1.85551 -0.00005 0.00084 -0.00074 0.00005 1.85556 A30 1.90439 0.00004 -0.00106 -0.00172 -0.00261 1.90178 A31 1.88312 0.00005 0.00041 0.00086 0.00130 1.88441 A32 1.67697 0.00018 0.00504 0.00566 0.01020 1.68717 A33 1.92688 -0.00038 -0.00245 -0.00672 -0.00904 1.91784 A34 2.05762 0.00015 0.00325 0.00029 0.00289 2.06050 D1 0.00450 0.00005 0.00021 0.00083 0.00106 0.00555 D2 -3.13058 -0.00006 0.00251 -0.00287 -0.00033 -3.13091 D3 -3.14149 0.00005 -0.00066 0.00250 0.00184 -3.13966 D4 0.00661 -0.00006 0.00165 -0.00120 0.00045 0.00706 D5 -0.00630 0.00001 -0.00194 0.00120 -0.00074 -0.00704 D6 3.13423 -0.00002 -0.00075 -0.00006 -0.00082 3.13341 D7 3.13969 0.00001 -0.00107 -0.00046 -0.00152 3.13817 D8 -0.00296 -0.00002 0.00012 -0.00172 -0.00160 -0.00456 D9 0.00216 -0.00006 0.00191 -0.00153 0.00038 0.00254 D10 -3.10069 -0.00013 0.00738 -0.00836 -0.00092 -3.10161 D11 3.13723 0.00005 -0.00040 0.00218 0.00176 3.13899 D12 0.03438 -0.00002 0.00507 -0.00466 0.00046 0.03484 D13 -0.00692 0.00002 -0.00227 0.00019 -0.00210 -0.00902 D14 3.11418 0.00001 -0.00193 -0.00114 -0.00306 3.11113 D15 3.09291 0.00012 -0.00825 0.00759 -0.00073 3.09218 D16 -0.06917 0.00011 -0.00791 0.00626 -0.00169 -0.07086 D17 1.15076 0.00004 -0.00585 0.01082 0.00511 1.15587 D18 -3.00336 -0.00002 -0.00665 0.01056 0.00389 -2.99947 D19 -0.98201 0.00019 -0.00621 0.01209 0.00579 -0.97621 D20 -1.95021 -0.00004 -0.00004 0.00364 0.00378 -1.94643 D21 0.17886 -0.00010 -0.00084 0.00338 0.00256 0.18142 D22 2.20021 0.00010 -0.00039 0.00491 0.00446 2.20467 D23 0.00516 0.00004 0.00056 0.00185 0.00243 0.00759 D24 -3.13225 -0.00002 0.00274 -0.00008 0.00267 -3.12958 D25 -3.11677 0.00005 0.00023 0.00309 0.00331 -3.11346 D26 0.02900 -0.00002 0.00241 0.00116 0.00355 0.03255 D27 -1.58767 -0.00017 0.00771 -0.02087 -0.01319 -1.60086 D28 0.49813 -0.00021 0.00588 -0.01645 -0.01072 0.48740 D29 2.64423 -0.00006 0.00522 -0.01681 -0.01168 2.63255 D30 1.53363 -0.00018 0.00805 -0.02218 -0.01413 1.51950 D31 -2.66376 -0.00022 0.00622 -0.01776 -0.01166 -2.67542 D32 -0.51766 -0.00007 0.00556 -0.01811 -0.01262 -0.53027 D33 0.00148 -0.00005 0.00156 -0.00255 -0.00101 0.00047 D34 -3.13905 -0.00003 0.00037 -0.00129 -0.00093 -3.13998 D35 3.13889 0.00001 -0.00061 -0.00063 -0.00124 3.13765 D36 -0.00164 0.00004 -0.00181 0.00064 -0.00117 -0.00281 D37 -0.80261 0.00023 0.01215 0.00174 0.01416 -0.78845 D38 1.35149 0.00026 0.01290 0.00192 0.01484 1.36633 D39 -2.91836 0.00007 0.01374 0.00059 0.01455 -2.90381 D40 1.10269 -0.00003 0.00210 0.01151 0.01361 1.11629 D41 -0.88271 0.00030 0.00262 0.01630 0.01896 -0.86374 D42 -3.07049 -0.00012 0.00259 0.01320 0.01569 -3.05479 D43 1.22731 0.00020 0.00310 0.01799 0.02105 1.24836 D44 -1.06638 -0.00016 0.00173 0.01254 0.01426 -1.05212 D45 -3.05177 0.00016 0.00225 0.01733 0.01962 -3.03215 D46 1.08727 -0.00033 -0.01149 -0.01169 -0.02350 1.06377 D47 -0.86182 -0.00036 -0.01362 -0.01337 -0.02700 -0.88881 Item Value Threshold Converged? Maximum Force 0.001251 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.049104 0.001800 NO RMS Displacement 0.009106 0.001200 NO Predicted change in Energy=-4.538743D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.069762 0.239768 -0.391189 2 6 0 2.001996 1.131309 -0.470644 3 6 0 0.726700 0.771304 0.000274 4 6 0 0.530281 -0.501667 0.559725 5 6 0 1.613606 -1.398520 0.628415 6 6 0 2.872409 -1.032729 0.157419 7 1 0 -0.586065 1.935950 -1.262153 8 1 0 4.052534 0.530208 -0.757241 9 1 0 2.157526 2.117499 -0.907649 10 6 0 -0.369118 1.788615 -0.181508 11 6 0 -0.781158 -0.937450 1.112570 12 1 0 1.465006 -2.390937 1.050760 13 1 0 3.701609 -1.735884 0.214849 14 1 0 -0.826651 -0.704838 2.197433 15 16 0 -2.194820 -0.105120 0.318483 16 8 0 -2.217341 -0.499034 -1.090022 17 8 0 -1.602038 1.471657 0.465284 18 1 0 -0.104238 2.763741 0.281475 19 1 0 -0.912452 -2.033039 1.023643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393299 0.000000 3 C 2.434279 1.406324 0.000000 4 C 2.811214 2.427801 1.404287 0.000000 5 C 2.417431 2.785465 2.426789 1.408068 0.000000 6 C 1.399703 2.415605 2.807722 2.435044 1.392920 7 H 4.123188 2.823471 2.161821 3.241519 4.419445 8 H 1.088205 2.155961 3.419522 3.899414 3.404175 9 H 2.150530 1.089832 2.164215 3.414842 3.875272 10 C 3.777405 2.477464 1.506247 2.569774 3.839922 11 C 4.298455 3.812122 2.535878 1.488428 2.486340 12 H 3.402215 3.874177 3.412973 2.164293 1.088737 13 H 2.160952 3.402849 3.896424 3.420460 2.155135 14 H 4.772345 4.300153 3.069105 2.136500 2.982929 15 S 5.323383 4.445756 3.066701 2.764349 4.033987 16 O 5.384018 4.565572 3.386721 3.204856 4.293979 17 O 4.906812 3.739098 2.475832 2.906839 4.313339 18 H 4.110619 2.768887 2.177001 3.338102 4.516167 19 H 4.798482 4.554119 3.405649 2.154483 2.634347 6 7 8 9 10 6 C 0.000000 7 H 4.773812 0.000000 8 H 2.161497 4.873156 0.000000 9 H 3.401377 2.772350 2.476524 0.000000 10 C 4.310725 1.112011 4.633148 2.649411 0.000000 11 C 3.777558 3.732800 5.386538 4.695728 3.045627 12 H 2.150248 5.317745 4.300843 4.963964 4.727700 13 H 1.088713 5.835070 2.490638 4.300320 5.399075 14 H 4.237005 4.358943 5.836256 5.149023 3.476493 15 S 5.153951 3.041787 6.371048 5.038487 2.677575 16 O 5.267494 2.935956 6.362500 5.100879 3.078093 17 O 5.136867 2.057136 5.861320 4.054180 1.427898 18 H 4.825868 1.816641 4.831806 2.635758 1.111479 19 H 4.009505 4.591760 5.864543 5.511952 4.043839 11 12 13 14 15 11 C 0.000000 12 H 2.676135 0.000000 13 H 4.640969 2.475931 0.000000 14 H 1.110453 3.067488 5.049637 0.000000 15 S 1.822577 4.376702 6.118661 2.400417 0.000000 16 O 2.665753 4.660679 6.185988 3.575434 1.462724 17 O 2.626141 4.966807 6.203201 2.887680 1.690907 18 H 3.853278 5.442887 5.893685 4.027880 3.549967 19 H 1.107005 2.404399 4.693826 1.774616 2.420453 16 17 18 19 16 O 0.000000 17 O 2.584801 0.000000 18 H 4.122124 1.986623 0.000000 19 H 2.919501 3.615271 4.920683 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 -3.043822 0.523277 0.287393 2 6 0 -1.907829 1.319422 0.157178 3 6 0 -0.654945 0.745954 -0.124184 4 6 0 -0.550671 -0.645947 -0.278325 5 6 0 -1.702893 -1.442868 -0.137057 6 6 0 -2.938866 -0.865051 0.143521 7 1 0 0.716347 2.132686 0.808557 8 1 0 -4.008320 0.978531 0.503441 9 1 0 -1.992057 2.399046 0.279854 10 6 0 0.516765 1.690041 -0.191843 11 6 0 0.734075 -1.318335 -0.614095 12 1 0 -1.626480 -2.523616 -0.244261 13 1 0 -3.822066 -1.492359 0.251870 14 1 0 0.827767 -1.419016 -1.715998 15 16 0 2.190618 -0.393337 -0.027028 16 8 0 2.142571 -0.356089 1.434431 17 8 0 1.735723 1.108921 -0.655884 18 1 0 0.346698 2.502281 -0.931255 19 1 0 0.770989 -2.345782 -0.203668 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1224592 0.7449469 0.6227783 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 343.4261483210 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\EXERCISE 3\endoproduct-min-pm6-jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000161 -0.000798 -0.000310 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779647788730E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9977 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 0.000311867 0.000206111 -0.000004381 2 6 -0.000074920 0.000147531 -0.000193843 3 6 -0.000150836 0.000910253 -0.001011515 4 6 0.000299503 0.000118372 0.000092987 5 6 -0.000040003 -0.000386864 0.000214155 6 6 0.000444950 -0.000188722 0.000071236 7 1 0.000091373 0.000090935 0.000145100 8 1 0.000061647 -0.000020998 -0.000054993 9 1 -0.000003108 0.000018132 0.000030336 10 6 -0.000154965 -0.000478860 0.000849188 11 6 -0.000834187 -0.000094576 0.000441835 12 1 0.000016467 -0.000029943 0.000125832 13 1 0.000076784 -0.000043585 -0.000035463 14 1 0.000106394 -0.000289300 -0.000242785 15 16 -0.000079158 0.001470287 0.000364088 16 8 -0.000002245 -0.000306960 -0.000422615 17 8 0.000174333 -0.000921276 -0.000220272 18 1 -0.000177975 -0.000118324 -0.000207060 19 1 -0.000065922 -0.000082213 0.000058170 ------------------------------------------------------------------- Cartesian Forces: Max 0.001470287 RMS 0.000382332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001025068 RMS 0.000233420 Search for a local minimum. Step number 12 out of a maximum of 111 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 9 10 11 12 DE= -2.44D-05 DEPred=-4.54D-05 R= 5.38D-01 TightC=F SS= 1.41D+00 RLast= 7.19D-02 DXNew= 1.2405D+00 2.1576D-01 Trust test= 5.38D-01 RLast= 7.19D-02 DXMaxT set to 7.38D-01 ITU= 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00043 0.00677 0.01488 0.01617 0.01752 Eigenvalues --- 0.02018 0.02105 0.02119 0.02121 0.02138 Eigenvalues --- 0.02544 0.04421 0.05723 0.06325 0.06815 Eigenvalues --- 0.07162 0.10170 0.10928 0.12084 0.12298 Eigenvalues --- 0.14938 0.15990 0.16001 0.16003 0.16018 Eigenvalues --- 0.19540 0.21484 0.22001 0.22758 0.23079 Eigenvalues --- 0.24264 0.24687 0.32175 0.32587 0.32807 Eigenvalues --- 0.33196 0.33649 0.34862 0.34918 0.34998 Eigenvalues --- 0.35020 0.35878 0.38144 0.40528 0.41652 Eigenvalues --- 0.43901 0.45278 0.45842 0.46426 0.57732 Eigenvalues --- 0.92232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.04783930D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08388 0.16357 -0.29497 -0.29688 0.34439 Iteration 1 RMS(Cart)= 0.01046089 RMS(Int)= 0.00017607 Iteration 2 RMS(Cart)= 0.00007125 RMS(Int)= 0.00016659 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63295 0.00042 0.00001 0.00070 0.00068 2.63364 R2 2.64506 0.00045 0.00064 -0.00005 0.00053 2.64558 R3 2.05641 0.00007 0.00002 0.00009 0.00011 2.05652 R4 2.65757 0.00024 0.00021 -0.00014 0.00011 2.65768 R5 2.05948 0.00000 0.00003 -0.00007 -0.00003 2.05945 R6 2.65372 0.00059 0.00048 0.00047 0.00108 2.65480 R7 2.84640 -0.00038 -0.00124 0.00017 -0.00088 2.84552 R8 2.66086 0.00056 -0.00001 0.00065 0.00067 2.66153 R9 2.81272 0.00103 0.00237 0.00013 0.00238 2.81510 R10 2.63224 0.00059 0.00030 0.00066 0.00092 2.63316 R11 2.05741 0.00007 -0.00005 0.00018 0.00012 2.05754 R12 2.05737 0.00008 0.00001 0.00014 0.00015 2.05752 R13 2.10140 -0.00015 -0.00089 0.00087 -0.00002 2.10137 R14 2.69834 -0.00036 -0.00159 -0.00001 -0.00147 2.69687 R15 2.10039 -0.00023 -0.00020 -0.00034 -0.00054 2.09985 R16 2.09845 -0.00030 -0.00001 -0.00065 -0.00066 2.09779 R17 3.44417 0.00023 0.00015 -0.00009 -0.00013 3.44405 R18 2.09194 0.00008 0.00053 0.00003 0.00056 2.09249 R19 2.76415 0.00049 0.00007 0.00053 0.00061 2.76475 R20 3.19535 -0.00095 -0.00082 -0.00076 -0.00161 3.19374 A1 2.08981 0.00004 0.00000 0.00005 0.00005 2.08986 A2 2.09687 0.00001 -0.00013 0.00027 0.00014 2.09702 A3 2.09650 -0.00005 0.00012 -0.00032 -0.00019 2.09631 A4 2.10838 0.00003 -0.00044 0.00036 0.00002 2.10840 A5 2.08579 0.00000 0.00005 0.00007 0.00008 2.08586 A6 2.08901 -0.00003 0.00039 -0.00044 -0.00010 2.08892 A7 2.08552 0.00005 0.00061 -0.00028 0.00022 2.08574 A8 2.03356 0.00037 0.00106 0.00097 0.00162 2.03519 A9 2.16344 -0.00042 -0.00171 -0.00065 -0.00164 2.16180 A10 2.08197 -0.00004 -0.00030 0.00005 -0.00028 2.08169 A11 2.13722 -0.00018 -0.00053 0.00121 0.00100 2.13821 A12 2.06381 0.00022 0.00082 -0.00128 -0.00074 2.06307 A13 2.10776 -0.00006 -0.00011 0.00011 0.00006 2.10783 A14 2.08806 0.00003 -0.00001 0.00005 0.00000 2.08806 A15 2.08736 0.00003 0.00013 -0.00016 -0.00007 2.08729 A16 2.09289 -0.00002 0.00022 -0.00026 -0.00006 2.09283 A17 2.09491 -0.00002 -0.00002 -0.00009 -0.00011 2.09481 A18 2.09538 0.00004 -0.00020 0.00035 0.00016 2.09554 A19 1.92698 -0.00007 -0.00112 0.00079 -0.00044 1.92654 A20 2.00820 0.00044 -0.00006 -0.00074 0.00007 2.00827 A21 1.94861 0.00001 0.00113 0.00002 0.00087 1.94948 A22 1.87669 -0.00018 -0.00010 0.00190 0.00149 1.87819 A23 1.91246 -0.00010 -0.00054 -0.00121 -0.00170 1.91076 A24 1.78425 -0.00013 0.00073 -0.00087 -0.00036 1.78389 A25 1.91520 -0.00011 -0.00054 -0.00094 -0.00153 1.91367 A26 1.96912 0.00000 0.00104 0.00270 0.00386 1.97298 A27 1.94381 0.00011 0.00018 -0.00144 -0.00128 1.94253 A28 1.87362 0.00008 0.00067 0.00052 0.00121 1.87483 A29 1.85556 -0.00010 -0.00082 -0.00061 -0.00142 1.85415 A30 1.90178 0.00002 -0.00061 -0.00035 -0.00107 1.90071 A31 1.88441 -0.00011 -0.00011 -0.00034 -0.00047 1.88395 A32 1.68717 -0.00012 -0.00106 0.00145 0.00073 1.68790 A33 1.91784 0.00013 -0.00118 -0.00018 -0.00146 1.91638 A34 2.06050 0.00037 -0.00091 -0.00115 -0.00147 2.05903 D1 0.00555 0.00001 0.00069 -0.00093 -0.00025 0.00530 D2 -3.13091 -0.00005 -0.00209 0.00034 -0.00175 -3.13266 D3 -3.13966 0.00000 0.00115 -0.00111 0.00004 -3.13962 D4 0.00706 -0.00006 -0.00162 0.00016 -0.00146 0.00560 D5 -0.00704 0.00001 0.00017 0.00139 0.00156 -0.00548 D6 3.13341 0.00000 -0.00032 0.00097 0.00065 3.13406 D7 3.13817 0.00002 -0.00029 0.00157 0.00127 3.13944 D8 -0.00456 0.00001 -0.00079 0.00115 0.00036 -0.00421 D9 0.00254 -0.00002 -0.00079 -0.00118 -0.00197 0.00056 D10 -3.10161 -0.00014 -0.00590 -0.00222 -0.00813 -3.10974 D11 3.13899 0.00003 0.00199 -0.00246 -0.00047 3.13852 D12 0.03484 -0.00008 -0.00312 -0.00350 -0.00663 0.02822 D13 -0.00902 0.00002 0.00004 0.00281 0.00286 -0.00616 D14 3.11113 -0.00005 0.00023 0.00149 0.00171 3.11283 D15 3.09218 0.00016 0.00552 0.00397 0.00957 3.10175 D16 -0.07086 0.00009 0.00571 0.00264 0.00842 -0.06245 D17 1.15587 -0.00010 0.00576 0.00744 0.01307 1.16894 D18 -2.99947 -0.00006 0.00470 0.01003 0.01476 -2.98471 D19 -0.97621 0.00007 0.00646 0.00842 0.01496 -0.96125 D20 -1.94643 -0.00022 0.00041 0.00634 0.00657 -1.93986 D21 0.18142 -0.00019 -0.00065 0.00893 0.00825 0.18967 D22 2.20467 -0.00006 0.00111 0.00732 0.00845 2.21313 D23 0.00759 0.00000 0.00082 -0.00238 -0.00158 0.00601 D24 -3.12958 -0.00007 0.00027 -0.00268 -0.00243 -3.13201 D25 -3.11346 0.00007 0.00062 -0.00114 -0.00050 -3.11395 D26 0.03255 0.00000 0.00006 -0.00144 -0.00135 0.03121 D27 -1.60086 -0.00011 -0.00751 -0.01367 -0.02113 -1.62199 D28 0.48740 -0.00009 -0.00636 -0.01190 -0.01813 0.46927 D29 2.63255 0.00001 -0.00627 -0.01146 -0.01765 2.61490 D30 1.51950 -0.00018 -0.00731 -0.01497 -0.02227 1.49724 D31 -2.67542 -0.00016 -0.00617 -0.01320 -0.01927 -2.69469 D32 -0.53027 -0.00005 -0.00608 -0.01275 -0.01879 -0.54906 D33 0.00047 -0.00001 -0.00093 0.00027 -0.00065 -0.00018 D34 -3.13998 -0.00001 -0.00043 0.00070 0.00027 -3.13972 D35 3.13765 0.00006 -0.00037 0.00057 0.00020 3.13785 D36 -0.00281 0.00006 0.00012 0.00099 0.00112 -0.00169 D37 -0.78845 -0.00011 -0.00304 -0.00956 -0.01291 -0.80136 D38 1.36633 -0.00003 -0.00465 -0.00758 -0.01229 1.35404 D39 -2.90381 -0.00027 -0.00496 -0.00859 -0.01377 -2.91758 D40 1.11629 0.00018 0.00103 0.00984 0.01087 1.12717 D41 -0.86374 0.00011 0.00275 0.00954 0.01228 -0.85146 D42 -3.05479 0.00009 0.00143 0.01069 0.01217 -3.04262 D43 1.24836 0.00003 0.00315 0.01039 0.01359 1.26194 D44 -1.05212 0.00002 0.00052 0.01006 0.01061 -1.04151 D45 -3.03215 -0.00004 0.00224 0.00977 0.01202 -3.02013 D46 1.06377 0.00002 0.00150 0.00051 0.00218 1.06594 D47 -0.88881 0.00016 0.00246 0.00030 0.00277 -0.88605 Item Value Threshold Converged? Maximum Force 0.001025 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.041236 0.001800 NO RMS Displacement 0.010457 0.001200 NO Predicted change in Energy=-9.245601D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.072480 0.240903 -0.389095 2 6 0 2.002867 1.130197 -0.474987 3 6 0 0.726967 0.769508 -0.006060 4 6 0 0.530638 -0.502947 0.556026 5 6 0 1.616150 -1.397098 0.632206 6 6 0 2.876297 -1.029959 0.164415 7 1 0 -0.595291 1.927344 -1.263567 8 1 0 4.055769 0.531757 -0.753601 9 1 0 2.157842 2.115479 -0.914186 10 6 0 -0.369253 1.786384 -0.183947 11 6 0 -0.782635 -0.941431 1.105760 12 1 0 1.468561 -2.388046 1.058506 13 1 0 3.707051 -1.730926 0.227358 14 1 0 -0.822423 -0.725839 2.194001 15 16 0 -2.198766 -0.096278 0.329979 16 8 0 -2.236702 -0.482730 -1.080594 17 8 0 -1.595340 1.475525 0.476928 18 1 0 -0.099618 2.764610 0.268960 19 1 0 -0.917047 -2.035618 1.001821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393662 0.000000 3 C 2.434660 1.406382 0.000000 4 C 2.812033 2.428499 1.404859 0.000000 5 C 2.418057 2.786153 2.427388 1.408420 0.000000 6 C 1.399982 2.416193 2.808338 2.435820 1.393409 7 H 4.130536 2.829793 2.161081 3.238047 4.419994 8 H 1.088264 2.156424 3.419981 3.900293 3.404803 9 H 2.150888 1.089814 2.164195 3.415476 3.875947 10 C 3.778376 2.478355 1.505782 2.568736 3.839596 11 C 4.300513 3.814371 2.538179 1.489685 2.487179 12 H 3.402862 3.874935 3.413709 2.164667 1.088803 13 H 2.161204 3.403462 3.897122 3.421339 2.155738 14 H 4.772551 4.307044 3.078464 2.136215 2.972614 15 S 5.330740 4.450386 3.069596 2.768776 4.041913 16 O 5.402706 4.576270 3.392058 3.215137 4.314421 17 O 4.905388 3.737979 2.474842 2.905235 4.311583 18 H 4.106621 2.764997 2.176995 3.340144 4.516152 19 H 4.799325 4.552938 3.404018 2.154902 2.638449 6 7 8 9 10 6 C 0.000000 7 H 4.778775 0.000000 8 H 2.161681 4.882631 0.000000 9 H 3.401961 2.781583 2.477113 0.000000 10 C 4.311234 1.111999 4.634589 2.650993 0.000000 11 C 3.779120 3.725409 5.388660 4.698009 3.045522 12 H 2.150702 5.317339 4.301468 4.964712 4.727274 13 H 1.088793 5.840885 2.490706 4.300931 5.399713 14 H 4.229922 4.364143 5.836666 5.159060 3.488734 15 S 5.162890 3.034068 6.378698 5.041811 2.675006 16 O 5.290771 2.921672 6.382108 5.107877 3.072494 17 O 5.135236 2.057562 5.860028 4.053532 1.427122 18 H 4.823458 1.815308 4.826853 2.630083 1.111195 19 H 4.012737 4.576087 5.865306 5.509777 4.039037 11 12 13 14 15 11 C 0.000000 12 H 2.676344 0.000000 13 H 4.642432 2.476580 0.000000 14 H 1.110105 3.049736 5.039248 0.000000 15 S 1.822510 4.385458 6.128726 2.401093 0.000000 16 O 2.665494 4.683477 6.212643 3.575229 1.463045 17 O 2.626327 4.965169 6.201529 2.896850 1.690054 18 H 3.860244 5.443568 5.890866 4.051106 3.548919 19 H 1.107301 2.412166 4.698395 1.773631 2.419755 16 17 18 19 16 O 0.000000 17 O 2.583019 0.000000 18 H 4.115051 1.985491 0.000000 19 H 2.913658 3.614376 4.924171 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 -3.047719 0.525681 0.283721 2 6 0 -1.909474 1.320094 0.158824 3 6 0 -0.656287 0.744546 -0.117180 4 6 0 -0.552966 -0.648245 -0.269118 5 6 0 -1.707725 -1.443238 -0.134337 6 6 0 -2.944643 -0.863032 0.139491 7 1 0 0.724212 2.124715 0.809981 8 1 0 -4.012500 0.982428 0.495615 9 1 0 -1.992529 2.399949 0.280107 10 6 0 0.516731 1.685842 -0.190460 11 6 0 0.733080 -1.324601 -0.597433 12 1 0 -1.632860 -2.524113 -0.242022 13 1 0 -3.829675 -1.488692 0.243114 14 1 0 0.820766 -1.445925 -1.697399 15 16 0 2.193832 -0.392198 -0.033189 16 8 0 2.160276 -0.343307 1.428654 17 8 0 1.729776 1.104261 -0.666865 18 1 0 0.343319 2.501976 -0.924360 19 1 0 0.771557 -2.345093 -0.169380 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1289119 0.7427990 0.6210843 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 343.3467735180 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\EXERCISE 3\endoproduct-min-pm6-jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001829 -0.000693 -0.000059 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779867693718E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9977 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 -0.000007603 0.000031923 0.000063560 2 6 -0.000042906 -0.000117915 -0.000053391 3 6 0.000043916 0.000278431 -0.000268849 4 6 0.000098912 0.000124467 0.000056487 5 6 -0.000032635 -0.000023377 0.000042894 6 6 0.000029950 0.000010817 -0.000017194 7 1 0.000008111 0.000081006 0.000036344 8 1 -0.000001555 -0.000012844 -0.000028682 9 1 -0.000000434 -0.000007546 0.000011965 10 6 0.000123911 -0.000129021 0.000180477 11 6 -0.000095146 -0.000176623 0.000141130 12 1 0.000021497 0.000030070 0.000063469 13 1 0.000004222 0.000006414 0.000002981 14 1 0.000008210 -0.000147417 -0.000132917 15 16 0.000025108 0.001068119 0.000257322 16 8 -0.000009444 -0.000304522 -0.000274552 17 8 -0.000118824 -0.000719568 0.000020717 18 1 -0.000058474 0.000014214 -0.000072121 19 1 0.000003184 -0.000006629 -0.000029638 ------------------------------------------------------------------- Cartesian Forces: Max 0.001068119 RMS 0.000201115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000595782 RMS 0.000094013 Search for a local minimum. Step number 13 out of a maximum of 111 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 10 11 12 13 DE= -2.20D-05 DEPred=-9.25D-06 R= 2.38D+00 TightC=F SS= 1.41D+00 RLast= 6.96D-02 DXNew= 1.2405D+00 2.0889D-01 Trust test= 2.38D+00 RLast= 6.96D-02 DXMaxT set to 7.38D-01 ITU= 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00053 0.00411 0.01310 0.01618 0.01799 Eigenvalues --- 0.01999 0.02097 0.02119 0.02121 0.02135 Eigenvalues --- 0.02529 0.04388 0.05844 0.06540 0.06694 Eigenvalues --- 0.07080 0.10164 0.10968 0.12040 0.12296 Eigenvalues --- 0.14839 0.15999 0.16003 0.16004 0.16026 Eigenvalues --- 0.19553 0.21454 0.22001 0.22586 0.22784 Eigenvalues --- 0.24010 0.24654 0.32299 0.32366 0.32617 Eigenvalues --- 0.33067 0.33208 0.34287 0.34869 0.34938 Eigenvalues --- 0.34999 0.35048 0.37367 0.40723 0.41580 Eigenvalues --- 0.43641 0.45124 0.45837 0.46374 0.58972 Eigenvalues --- 0.91521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.68617969D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77088 -0.65734 0.00076 -0.18476 0.07045 Iteration 1 RMS(Cart)= 0.01559730 RMS(Int)= 0.00013700 Iteration 2 RMS(Cart)= 0.00016676 RMS(Int)= 0.00002715 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63364 -0.00001 0.00040 -0.00035 0.00006 2.63370 R2 2.64558 -0.00001 0.00034 -0.00046 -0.00011 2.64547 R3 2.05652 0.00000 0.00006 -0.00004 0.00001 2.05654 R4 2.65768 -0.00006 0.00000 -0.00046 -0.00046 2.65721 R5 2.05945 -0.00001 -0.00005 -0.00002 -0.00007 2.05938 R6 2.65480 0.00009 0.00079 -0.00025 0.00052 2.65532 R7 2.84552 -0.00015 -0.00079 -0.00047 -0.00123 2.84428 R8 2.66153 0.00000 0.00024 -0.00028 -0.00005 2.66148 R9 2.81510 0.00019 0.00197 -0.00007 0.00186 2.81696 R10 2.63316 0.00003 0.00057 -0.00030 0.00027 2.63343 R11 2.05754 -0.00001 0.00003 -0.00006 -0.00003 2.05751 R12 2.05752 0.00000 0.00008 -0.00008 0.00000 2.05752 R13 2.10137 -0.00003 -0.00018 0.00012 -0.00006 2.10131 R14 2.69687 0.00005 -0.00151 0.00030 -0.00117 2.69570 R15 2.09985 -0.00003 -0.00053 0.00022 -0.00031 2.09954 R16 2.09779 -0.00016 -0.00048 -0.00015 -0.00062 2.09717 R17 3.44405 0.00013 -0.00037 -0.00003 -0.00044 3.44360 R18 2.09249 0.00001 0.00060 0.00015 0.00075 2.09325 R19 2.76475 0.00035 0.00053 0.00038 0.00091 2.76566 R20 3.19374 -0.00060 -0.00085 -0.00098 -0.00181 3.19193 A1 2.08986 0.00001 0.00002 -0.00010 -0.00008 2.08978 A2 2.09702 0.00000 0.00009 -0.00004 0.00005 2.09706 A3 2.09631 -0.00001 -0.00011 0.00015 0.00003 2.09634 A4 2.10840 0.00002 -0.00006 0.00019 0.00011 2.10851 A5 2.08586 -0.00001 0.00007 -0.00014 -0.00007 2.08580 A6 2.08892 -0.00001 0.00000 -0.00005 -0.00004 2.08888 A7 2.08574 -0.00001 0.00024 -0.00001 0.00023 2.08596 A8 2.03519 0.00015 0.00149 0.00004 0.00156 2.03675 A9 2.16180 -0.00014 -0.00157 -0.00006 -0.00166 2.16014 A10 2.08169 0.00000 -0.00025 -0.00021 -0.00043 2.08126 A11 2.13821 0.00003 0.00098 0.00160 0.00248 2.14069 A12 2.06307 -0.00003 -0.00075 -0.00136 -0.00204 2.06103 A13 2.10783 -0.00002 0.00006 0.00019 0.00023 2.10806 A14 2.08806 0.00001 -0.00003 0.00003 0.00001 2.08807 A15 2.08729 0.00000 -0.00002 -0.00022 -0.00023 2.08706 A16 2.09283 0.00000 0.00001 -0.00005 -0.00004 2.09279 A17 2.09481 -0.00001 -0.00007 0.00009 0.00002 2.09483 A18 2.09554 0.00001 0.00006 -0.00004 0.00002 2.09556 A19 1.92654 0.00004 -0.00059 0.00075 0.00016 1.92670 A20 2.00827 0.00006 -0.00002 -0.00131 -0.00131 2.00695 A21 1.94948 0.00003 0.00091 0.00025 0.00115 1.95063 A22 1.87819 -0.00008 0.00132 0.00042 0.00173 1.87992 A23 1.91076 -0.00007 -0.00136 -0.00044 -0.00180 1.90895 A24 1.78389 0.00001 -0.00029 0.00029 0.00001 1.78390 A25 1.91367 -0.00003 -0.00162 0.00050 -0.00111 1.91256 A26 1.97298 -0.00004 0.00398 0.00158 0.00541 1.97839 A27 1.94253 0.00005 -0.00137 -0.00105 -0.00238 1.94016 A28 1.87483 0.00002 0.00114 -0.00027 0.00090 1.87573 A29 1.85415 -0.00004 -0.00124 -0.00009 -0.00135 1.85280 A30 1.90071 0.00003 -0.00111 -0.00074 -0.00179 1.89892 A31 1.88395 -0.00015 -0.00022 -0.00114 -0.00137 1.88258 A32 1.68790 -0.00003 0.00105 0.00138 0.00234 1.69024 A33 1.91638 0.00015 -0.00234 0.00090 -0.00143 1.91496 A34 2.05903 0.00018 -0.00204 0.00031 -0.00173 2.05730 D1 0.00530 0.00000 -0.00007 0.00021 0.00014 0.00544 D2 -3.13266 -0.00002 -0.00184 -0.00028 -0.00212 -3.13479 D3 -3.13962 0.00000 0.00040 0.00012 0.00052 -3.13910 D4 0.00560 -0.00002 -0.00137 -0.00036 -0.00174 0.00386 D5 -0.00548 0.00001 0.00127 0.00066 0.00192 -0.00356 D6 3.13406 0.00001 0.00041 0.00103 0.00144 3.13550 D7 3.13944 0.00001 0.00080 0.00074 0.00154 3.14098 D8 -0.00421 0.00002 -0.00007 0.00112 0.00105 -0.00315 D9 0.00056 -0.00002 -0.00159 -0.00169 -0.00328 -0.00272 D10 -3.10974 -0.00004 -0.00708 -0.00096 -0.00804 -3.11779 D11 3.13852 0.00000 0.00018 -0.00120 -0.00102 3.13750 D12 0.02822 -0.00002 -0.00531 -0.00047 -0.00578 0.02244 D13 -0.00616 0.00003 0.00205 0.00228 0.00432 -0.00183 D14 3.11283 0.00000 0.00084 0.00376 0.00459 3.11742 D15 3.10175 0.00005 0.00802 0.00149 0.00950 3.11125 D16 -0.06245 0.00003 0.00681 0.00297 0.00977 -0.05268 D17 1.16894 -0.00005 0.01475 0.00422 0.01896 1.18791 D18 -2.98471 -0.00008 0.01603 0.00440 0.02042 -2.96430 D19 -0.96125 -0.00001 0.01629 0.00409 0.02037 -0.94089 D20 -1.93986 -0.00008 0.00896 0.00499 0.01394 -1.92592 D21 0.18967 -0.00010 0.01024 0.00517 0.01539 0.20506 D22 2.21313 -0.00003 0.01049 0.00486 0.01534 2.22847 D23 0.00601 -0.00002 -0.00087 -0.00144 -0.00231 0.00370 D24 -3.13201 -0.00005 -0.00178 -0.00167 -0.00345 -3.13546 D25 -3.11395 0.00000 0.00026 -0.00289 -0.00262 -3.11658 D26 0.03121 -0.00003 -0.00065 -0.00311 -0.00376 0.02745 D27 -1.62199 -0.00004 -0.02072 -0.01098 -0.03167 -1.65366 D28 0.46927 -0.00006 -0.01779 -0.00994 -0.02774 0.44153 D29 2.61490 -0.00001 -0.01734 -0.01054 -0.02790 2.58700 D30 1.49724 -0.00006 -0.02191 -0.00951 -0.03140 1.46584 D31 -2.69469 -0.00009 -0.01898 -0.00847 -0.02746 -2.72216 D32 -0.54906 -0.00004 -0.01853 -0.00907 -0.02763 -0.57669 D33 -0.00018 0.00000 -0.00080 -0.00004 -0.00083 -0.00100 D34 -3.13972 0.00000 0.00007 -0.00041 -0.00034 -3.14006 D35 3.13785 0.00003 0.00011 0.00019 0.00031 3.13815 D36 -0.00169 0.00003 0.00098 -0.00019 0.00079 -0.00090 D37 -0.80136 -0.00005 -0.01353 -0.00571 -0.01927 -0.82063 D38 1.35404 -0.00001 -0.01330 -0.00532 -0.01863 1.33541 D39 -2.91758 -0.00012 -0.01444 -0.00552 -0.01998 -2.93755 D40 1.12717 0.00016 0.01047 0.00975 0.02022 1.14739 D41 -0.85146 0.00006 0.01265 0.00852 0.02120 -0.83026 D42 -3.04262 0.00011 0.01168 0.01118 0.02284 -3.01978 D43 1.26194 0.00001 0.01386 0.00994 0.02382 1.28576 D44 -1.04151 0.00010 0.01028 0.01056 0.02083 -1.02067 D45 -3.02013 0.00000 0.01245 0.00932 0.02181 -2.99832 D46 1.06594 0.00002 0.00178 -0.00058 0.00114 1.06708 D47 -0.88605 0.00016 0.00221 -0.00018 0.00201 -0.88403 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.065871 0.001800 NO RMS Displacement 0.015592 0.001200 NO Predicted change in Energy=-1.030170D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.075706 0.242473 -0.385631 2 6 0 2.004312 1.128856 -0.479578 3 6 0 0.727965 0.767963 -0.012762 4 6 0 0.531400 -0.503528 0.552106 5 6 0 1.619088 -1.394146 0.637574 6 6 0 2.880582 -1.025835 0.173931 7 1 0 -0.607934 1.912713 -1.267007 8 1 0 4.059582 0.533762 -0.748224 9 1 0 2.158943 2.112868 -0.921650 10 6 0 -0.368621 1.783805 -0.188775 11 6 0 -0.783625 -0.947463 1.095912 12 1 0 1.472611 -2.383080 1.068861 13 1 0 3.712979 -1.724129 0.244452 14 1 0 -0.816813 -0.758986 2.189062 15 16 0 -2.203263 -0.083427 0.348408 16 8 0 -2.265867 -0.461437 -1.064072 17 8 0 -1.584926 1.481793 0.492626 18 1 0 -0.092772 2.767553 0.247725 19 1 0 -0.921801 -2.038919 0.966964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393696 0.000000 3 C 2.434556 1.406137 0.000000 4 C 2.812358 2.428686 1.405135 0.000000 5 C 2.418099 2.786030 2.427294 1.408393 0.000000 6 C 1.399925 2.416117 2.808261 2.436078 1.393551 7 H 4.139533 2.838715 2.160603 3.231946 4.418413 8 H 1.088272 2.156489 3.419858 3.900628 3.404890 9 H 2.150848 1.089779 2.163919 3.415608 3.875792 10 C 3.778604 2.478777 1.505129 2.567262 3.838386 11 C 4.301785 3.816525 2.541013 1.490669 2.486489 12 H 3.402791 3.874799 3.413720 2.164632 1.088786 13 H 2.161167 3.403423 3.897050 3.421544 2.155879 14 H 4.773224 4.317908 3.092886 2.136016 2.957052 15 S 5.339714 4.456331 3.073664 2.774232 4.051169 16 O 5.430301 4.594028 3.402896 3.230868 4.342628 17 O 4.901911 3.735287 2.472737 2.902390 4.307869 18 H 4.100783 2.758996 2.177113 3.343981 4.516877 19 H 4.797325 4.548562 3.400026 2.154374 2.642035 6 7 8 9 10 6 C 0.000000 7 H 4.783421 0.000000 8 H 2.161656 4.894523 0.000000 9 H 3.401840 2.795522 2.477112 0.000000 10 C 4.310795 1.111968 4.635146 2.652163 0.000000 11 C 3.779233 3.714143 5.389946 4.700520 3.046715 12 H 2.150673 5.314018 4.301416 4.964548 4.725962 13 H 1.088794 5.846488 2.490704 4.300856 5.399328 14 H 4.219323 4.373330 5.837643 5.174862 3.510096 15 S 5.173399 3.023114 6.388017 5.046346 2.672271 16 O 5.323264 2.902845 6.411045 5.121159 3.067050 17 O 5.131327 2.058279 5.856530 4.051541 1.426505 18 H 4.820381 1.813989 4.819106 2.620357 1.111029 19 H 4.014145 4.550223 5.862997 5.504106 4.031744 11 12 13 14 15 11 C 0.000000 12 H 2.674384 0.000000 13 H 4.641944 2.476513 0.000000 14 H 1.109776 3.022250 5.023149 0.000000 15 S 1.822277 4.395397 6.140410 2.401381 0.000000 16 O 2.664356 4.713633 6.249258 3.573678 1.463527 17 O 2.628178 4.961635 6.197364 2.913586 1.689098 18 H 3.872730 5.445522 5.887186 4.090171 3.548577 19 H 1.107699 2.421166 4.701309 1.772787 2.418409 16 17 18 19 16 O 0.000000 17 O 2.581304 0.000000 18 H 4.107253 1.984862 0.000000 19 H 2.901735 3.613881 4.930189 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 -3.052691 0.527775 0.278764 2 6 0 -1.912300 1.320224 0.160777 3 6 0 -0.658804 0.742846 -0.108676 4 6 0 -0.556014 -0.650623 -0.257276 5 6 0 -1.713238 -1.443346 -0.130811 6 6 0 -2.951214 -0.860962 0.134194 7 1 0 0.733975 2.111501 0.816070 8 1 0 -4.017908 0.986124 0.485183 9 1 0 -1.994490 2.400302 0.280334 10 6 0 0.515438 1.681266 -0.185734 11 6 0 0.731077 -1.332997 -0.573276 12 1 0 -1.639901 -2.524253 -0.239054 13 1 0 -3.838115 -1.485053 0.231088 14 1 0 0.811592 -1.485987 -1.669503 15 16 0 2.197662 -0.390174 -0.043269 16 8 0 2.187139 -0.328053 1.418900 17 8 0 1.720333 1.099534 -0.680437 18 1 0 0.337650 2.504971 -0.909810 19 1 0 0.771315 -2.341771 -0.117476 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1380992 0.7401329 0.6188143 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 343.2612252560 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\EXERCISE 3\endoproduct-min-pm6-jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002176 -0.001054 -0.000206 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779992589553E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9977 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 -0.000003298 -0.000052230 -0.000000501 2 6 0.000052958 -0.000012700 0.000043243 3 6 0.000016556 -0.000224110 0.000305728 4 6 -0.000314734 0.000127129 0.000011485 5 6 0.000043758 -0.000003100 0.000035668 6 6 -0.000060364 -0.000003135 -0.000058719 7 1 -0.000047864 0.000066850 -0.000077866 8 1 -0.000006957 -0.000007460 -0.000022813 9 1 -0.000004983 0.000007731 -0.000034921 10 6 0.000201099 0.000253776 -0.000398070 11 6 0.000414338 -0.000235324 -0.000013415 12 1 0.000014028 0.000000594 0.000020300 13 1 -0.000004372 0.000008444 0.000017908 14 1 -0.000062617 -0.000009565 -0.000021152 15 16 0.000062749 0.000679531 0.000037562 16 8 -0.000002640 -0.000245469 -0.000060796 17 8 -0.000348744 -0.000460946 0.000255937 18 1 0.000009384 0.000077357 0.000047948 19 1 0.000041702 0.000032626 -0.000087524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679531 RMS 0.000174590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356897 RMS 0.000083901 Search for a local minimum. Step number 14 out of a maximum of 111 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 10 11 12 13 14 DE= -1.25D-05 DEPred=-1.03D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 1.2405D+00 3.1997D-01 Trust test= 1.21D+00 RLast= 1.07D-01 DXMaxT set to 7.38D-01 ITU= 1 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00046 0.00341 0.01335 0.01614 0.01794 Eigenvalues --- 0.01991 0.02089 0.02118 0.02121 0.02138 Eigenvalues --- 0.02591 0.04419 0.05820 0.06333 0.06770 Eigenvalues --- 0.07135 0.10241 0.10998 0.12017 0.12295 Eigenvalues --- 0.14547 0.15999 0.16002 0.16004 0.16028 Eigenvalues --- 0.19536 0.21740 0.22001 0.22609 0.22858 Eigenvalues --- 0.24327 0.24650 0.32183 0.32381 0.32705 Eigenvalues --- 0.32976 0.33208 0.34358 0.34875 0.34934 Eigenvalues --- 0.34999 0.35043 0.37846 0.41495 0.41781 Eigenvalues --- 0.44631 0.45801 0.45851 0.46399 0.62612 Eigenvalues --- 0.91285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.38210835D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57275 -0.80212 0.23548 -0.00520 -0.00091 Iteration 1 RMS(Cart)= 0.01023656 RMS(Int)= 0.00006362 Iteration 2 RMS(Cart)= 0.00007588 RMS(Int)= 0.00001826 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63370 0.00000 -0.00012 0.00036 0.00025 2.63395 R2 2.64547 -0.00005 -0.00019 0.00025 0.00007 2.64554 R3 2.05654 0.00000 -0.00002 0.00007 0.00005 2.05659 R4 2.65721 0.00005 -0.00029 0.00044 0.00014 2.65735 R5 2.05938 0.00002 -0.00003 0.00013 0.00010 2.05948 R6 2.65532 -0.00007 0.00006 0.00011 0.00014 2.65546 R7 2.84428 0.00021 -0.00050 0.00051 0.00002 2.84430 R8 2.66148 0.00002 -0.00019 0.00059 0.00040 2.66187 R9 2.81696 -0.00034 0.00051 -0.00026 0.00024 2.81720 R10 2.63343 -0.00007 -0.00006 0.00027 0.00021 2.63364 R11 2.05751 0.00001 -0.00005 0.00012 0.00007 2.05758 R12 2.05752 -0.00001 -0.00003 0.00007 0.00004 2.05756 R13 2.10131 0.00009 -0.00003 0.00013 0.00010 2.10142 R14 2.69570 0.00036 -0.00033 0.00044 0.00012 2.69582 R15 2.09954 0.00009 -0.00006 0.00006 0.00000 2.09954 R16 2.09717 -0.00002 -0.00020 0.00002 -0.00018 2.09699 R17 3.44360 0.00012 -0.00024 0.00037 0.00013 3.44373 R18 2.09325 -0.00003 0.00031 0.00013 0.00043 2.09368 R19 2.76566 0.00012 0.00038 0.00017 0.00055 2.76622 R20 3.19193 -0.00028 -0.00063 -0.00045 -0.00107 3.19087 A1 2.08978 0.00000 -0.00006 -0.00008 -0.00014 2.08964 A2 2.09706 0.00000 -0.00001 0.00003 0.00002 2.09708 A3 2.09634 0.00000 0.00007 0.00005 0.00012 2.09646 A4 2.10851 0.00002 0.00006 0.00014 0.00019 2.10871 A5 2.08580 -0.00001 -0.00006 -0.00006 -0.00011 2.08569 A6 2.08888 -0.00001 0.00000 -0.00009 -0.00008 2.08879 A7 2.08596 -0.00005 0.00008 -0.00003 0.00005 2.08602 A8 2.03675 -0.00003 0.00052 -0.00011 0.00045 2.03720 A9 2.16014 0.00008 -0.00057 0.00013 -0.00049 2.15965 A10 2.08126 0.00002 -0.00019 -0.00012 -0.00030 2.08096 A11 2.14069 0.00011 0.00121 0.00095 0.00209 2.14278 A12 2.06103 -0.00013 -0.00101 -0.00082 -0.00178 2.05925 A13 2.10806 0.00001 0.00012 0.00016 0.00027 2.10832 A14 2.08807 0.00000 0.00000 0.00001 0.00002 2.08809 A15 2.08706 -0.00002 -0.00012 -0.00017 -0.00029 2.08677 A16 2.09279 0.00000 -0.00001 -0.00006 -0.00007 2.09272 A17 2.09483 0.00000 0.00004 0.00005 0.00009 2.09492 A18 2.09556 0.00000 -0.00003 0.00001 -0.00002 2.09554 A19 1.92670 0.00011 0.00019 0.00072 0.00092 1.92762 A20 2.00695 -0.00022 -0.00075 -0.00132 -0.00212 2.00484 A21 1.95063 0.00005 0.00045 0.00026 0.00072 1.95135 A22 1.87992 0.00003 0.00063 0.00063 0.00128 1.88119 A23 1.90895 -0.00004 -0.00064 0.00003 -0.00061 1.90834 A24 1.78390 0.00007 0.00009 -0.00036 -0.00026 1.78364 A25 1.91256 0.00004 -0.00029 0.00044 0.00016 1.91272 A26 1.97839 -0.00006 0.00226 0.00088 0.00306 1.98145 A27 1.94016 0.00000 -0.00108 -0.00079 -0.00185 1.93831 A28 1.87573 -0.00004 0.00024 -0.00036 -0.00012 1.87562 A29 1.85280 0.00002 -0.00045 0.00028 -0.00017 1.85263 A30 1.89892 0.00004 -0.00080 -0.00046 -0.00123 1.89769 A31 1.88258 -0.00018 -0.00067 -0.00098 -0.00165 1.88093 A32 1.69024 0.00009 0.00123 0.00126 0.00243 1.69267 A33 1.91496 0.00014 -0.00055 0.00057 0.00004 1.91500 A34 2.05730 0.00001 -0.00065 -0.00042 -0.00111 2.05619 D1 0.00544 -0.00002 0.00014 -0.00121 -0.00107 0.00437 D2 -3.13479 0.00002 -0.00082 0.00018 -0.00064 -3.13542 D3 -3.13910 -0.00003 0.00030 -0.00114 -0.00084 -3.13993 D4 0.00386 0.00002 -0.00066 0.00025 -0.00041 0.00346 D5 -0.00356 0.00001 0.00074 0.00046 0.00119 -0.00237 D6 3.13550 0.00002 0.00067 0.00057 0.00124 3.13673 D7 3.14098 0.00001 0.00058 0.00038 0.00096 -3.14125 D8 -0.00315 0.00002 0.00051 0.00049 0.00100 -0.00215 D9 -0.00272 0.00002 -0.00142 0.00072 -0.00070 -0.00341 D10 -3.11779 0.00006 -0.00274 0.00139 -0.00134 -3.11913 D11 3.13750 -0.00003 -0.00046 -0.00066 -0.00113 3.13638 D12 0.02244 0.00002 -0.00178 0.00000 -0.00177 0.02066 D13 -0.00183 0.00001 0.00180 0.00050 0.00230 0.00047 D14 3.11742 0.00001 0.00221 0.00069 0.00290 3.12031 D15 3.11125 -0.00004 0.00323 -0.00021 0.00301 3.11427 D16 -0.05268 -0.00004 0.00364 -0.00003 0.00360 -0.04908 D17 1.18791 -0.00001 0.00796 0.00496 0.01293 1.20084 D18 -2.96430 -0.00005 0.00841 0.00540 0.01380 -2.95050 D19 -0.94089 -0.00008 0.00834 0.00423 0.01256 -0.92832 D20 -1.92592 0.00004 0.00658 0.00566 0.01225 -1.91367 D21 0.20506 0.00000 0.00702 0.00610 0.01311 0.21818 D22 2.22847 -0.00003 0.00695 0.00493 0.01188 2.24035 D23 0.00370 -0.00003 -0.00095 -0.00126 -0.00220 0.00150 D24 -3.13546 -0.00002 -0.00140 -0.00056 -0.00196 -3.13742 D25 -3.11658 -0.00003 -0.00136 -0.00146 -0.00281 -3.11939 D26 0.02745 -0.00002 -0.00181 -0.00076 -0.00257 0.02488 D27 -1.65366 0.00002 -0.01341 -0.00664 -0.02006 -1.67372 D28 0.44153 -0.00004 -0.01183 -0.00622 -0.01807 0.42346 D29 2.58700 -0.00003 -0.01204 -0.00679 -0.01884 2.56816 D30 1.46584 0.00002 -0.01300 -0.00645 -0.01946 1.44638 D31 -2.72216 -0.00004 -0.01142 -0.00603 -0.01747 -2.73962 D32 -0.57669 -0.00003 -0.01163 -0.00660 -0.01824 -0.59493 D33 -0.00100 0.00002 -0.00033 0.00078 0.00045 -0.00055 D34 -3.14006 0.00001 -0.00026 0.00067 0.00041 -3.13965 D35 3.13815 0.00001 0.00012 0.00008 0.00021 3.13836 D36 -0.00090 0.00000 0.00019 -0.00003 0.00016 -0.00074 D37 -0.82063 0.00001 -0.00807 -0.00541 -0.01347 -0.83410 D38 1.33541 0.00002 -0.00785 -0.00490 -0.01275 1.32266 D39 -2.93755 0.00002 -0.00828 -0.00478 -0.01305 -2.95061 D40 1.14739 0.00013 0.00919 0.00661 0.01580 1.16319 D41 -0.83026 -0.00001 0.00947 0.00574 0.01522 -0.81504 D42 -3.01978 0.00011 0.01040 0.00746 0.01785 -3.00193 D43 1.28576 -0.00002 0.01068 0.00659 0.01727 1.30303 D44 -1.02067 0.00014 0.00960 0.00737 0.01697 -1.00370 D45 -2.99832 0.00000 0.00988 0.00650 0.01639 -2.98193 D46 1.06708 0.00003 0.00004 0.00009 0.00009 1.06718 D47 -0.88403 0.00015 0.00038 0.00046 0.00084 -0.88320 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.044861 0.001800 NO RMS Displacement 0.010236 0.001200 NO Predicted change in Energy=-3.067092D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.077961 0.243461 -0.383066 2 6 0 2.005842 1.128808 -0.480408 3 6 0 0.728800 0.767734 -0.015413 4 6 0 0.531807 -0.503336 0.550442 5 6 0 1.620795 -1.392180 0.641114 6 6 0 2.883049 -1.023643 0.179382 7 1 0 -0.616089 1.902071 -1.270746 8 1 0 4.062098 0.534756 -0.745029 9 1 0 2.160431 2.112119 -0.924175 10 6 0 -0.368246 1.782767 -0.193281 11 6 0 -0.783731 -0.951414 1.089948 12 1 0 1.474768 -2.380168 1.074808 13 1 0 3.716074 -1.720825 0.253713 14 1 0 -0.813787 -0.781274 2.186096 15 16 0 -2.205548 -0.074860 0.361230 16 8 0 -2.285173 -0.449753 -1.051527 17 8 0 -1.578199 1.486479 0.501932 18 1 0 -0.089276 2.770680 0.231678 19 1 0 -0.924028 -2.040585 0.943225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393827 0.000000 3 C 2.434869 1.406211 0.000000 4 C 2.812835 2.428852 1.405211 0.000000 5 C 2.418181 2.785939 2.427326 1.408602 0.000000 6 C 1.399960 2.416166 2.808516 2.436543 1.393664 7 H 4.145476 2.845539 2.161322 3.228061 4.417121 8 H 1.088299 2.156643 3.420159 3.901132 3.405060 9 H 2.150940 1.089829 2.163974 3.415774 3.875751 10 C 3.779130 2.479193 1.505138 2.566999 3.838332 11 C 4.302343 3.817729 2.542644 1.490798 2.485452 12 H 3.402801 3.874745 3.413845 2.164863 1.088823 13 H 2.161271 3.403562 3.897327 3.421971 2.155987 14 H 4.774555 4.325386 3.102522 2.136173 2.947434 15 S 5.345163 4.460154 3.076072 2.777140 4.056423 16 O 5.448907 4.607694 3.411722 3.241073 4.360022 17 O 4.899810 3.733399 2.471131 2.900663 4.305765 18 H 4.098309 2.755418 2.177635 3.347616 4.519003 19 H 4.794979 4.544878 3.396687 2.153339 2.643450 6 7 8 9 10 6 C 0.000000 7 H 4.786088 0.000000 8 H 2.161781 4.902179 0.000000 9 H 3.401913 2.805939 2.477197 0.000000 10 C 4.311117 1.112021 4.635720 2.652713 0.000000 11 C 3.778838 3.707203 5.390537 4.702128 3.048778 12 H 2.150629 5.311392 4.301496 4.964545 4.725969 13 H 1.088816 5.849529 2.490956 4.301035 5.399688 14 H 4.213341 4.380546 5.839322 5.185699 3.526223 15 S 5.179485 3.016286 6.393654 5.049446 2.670943 16 O 5.343688 2.892227 6.430478 5.132524 3.065182 17 O 5.129082 2.059311 5.854369 4.050007 1.426567 18 H 4.820200 1.813641 4.815310 2.613595 1.111030 19 H 4.013908 4.532221 5.860378 5.499638 4.027227 11 12 13 14 15 11 C 0.000000 12 H 2.672524 0.000000 13 H 4.641070 2.476366 0.000000 14 H 1.109681 3.004814 5.013632 0.000000 15 S 1.822345 4.400950 6.147062 2.401282 0.000000 16 O 2.663063 4.731275 6.271702 3.571706 1.463819 17 O 2.630639 4.959814 6.194977 2.926335 1.688533 18 H 3.882380 5.448700 5.886832 4.118378 3.548589 19 H 1.107928 2.426284 4.701938 1.772779 2.417661 16 17 18 19 16 O 0.000000 17 O 2.581094 0.000000 18 H 4.103629 1.984716 0.000000 19 H 2.891798 3.614258 4.934711 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 -3.056037 0.528588 0.275794 2 6 0 -1.914653 1.320275 0.160776 3 6 0 -0.660500 0.742081 -0.104215 4 6 0 -0.557656 -0.651699 -0.250565 5 6 0 -1.716338 -1.443440 -0.129062 6 6 0 -2.955023 -0.860235 0.131384 7 1 0 0.739914 2.102033 0.823514 8 1 0 -4.021514 0.987651 0.479538 9 1 0 -1.996575 2.400504 0.279605 10 6 0 0.514557 1.679585 -0.180151 11 6 0 0.729500 -1.338006 -0.558287 12 1 0 -1.643643 -2.524422 -0.237358 13 1 0 -3.842708 -1.483783 0.224779 14 1 0 0.806481 -1.511634 -1.651593 15 16 0 2.199737 -0.388573 -0.050430 16 8 0 2.204920 -0.321314 1.411834 17 8 0 1.714299 1.097922 -0.687477 18 1 0 0.334792 2.509400 -0.896725 19 1 0 0.770615 -2.338338 -0.083785 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1432706 0.7385026 0.6172855 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 343.1902952067 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\EXERCISE 3\endoproduct-min-pm6-jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001010 -0.000681 -0.000157 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780044242227E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9977 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 -0.000131142 -0.000016499 0.000022969 2 6 0.000066495 -0.000100660 0.000035368 3 6 0.000046853 -0.000293781 0.000333506 4 6 -0.000199116 0.000129247 -0.000023919 5 6 0.000111676 0.000086183 -0.000055692 6 6 -0.000180464 0.000035970 -0.000025618 7 1 -0.000028903 0.000011027 -0.000035748 8 1 -0.000029334 -0.000010337 -0.000002356 9 1 -0.000008706 -0.000011224 -0.000002932 10 6 0.000200217 0.000241889 -0.000398863 11 6 0.000409801 -0.000178849 -0.000024323 12 1 0.000003216 0.000019520 -0.000000226 13 1 -0.000020505 0.000021388 0.000011776 14 1 -0.000048669 0.000024802 -0.000002585 15 16 0.000031813 0.000432495 -0.000051151 16 8 0.000012926 -0.000144861 0.000044548 17 8 -0.000298019 -0.000328698 0.000197299 18 1 0.000041601 0.000052379 0.000054190 19 1 0.000020262 0.000030010 -0.000076244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432495 RMS 0.000149744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332364 RMS 0.000078580 Search for a local minimum. Step number 15 out of a maximum of 111 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 10 11 12 13 14 15 DE= -5.17D-06 DEPred=-3.07D-06 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 7.32D-02 DXNew= 1.2405D+00 2.1972D-01 Trust test= 1.68D+00 RLast= 7.32D-02 DXMaxT set to 7.38D-01 ITU= 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00285 0.01423 0.01613 0.01764 Eigenvalues --- 0.01974 0.02078 0.02118 0.02121 0.02138 Eigenvalues --- 0.02533 0.04390 0.05486 0.05980 0.06765 Eigenvalues --- 0.07152 0.10283 0.10952 0.11874 0.12158 Eigenvalues --- 0.14050 0.15993 0.16001 0.16004 0.16022 Eigenvalues --- 0.19540 0.21624 0.22001 0.22590 0.22909 Eigenvalues --- 0.24422 0.24724 0.31781 0.32345 0.32844 Eigenvalues --- 0.32846 0.33223 0.34362 0.34871 0.34932 Eigenvalues --- 0.35000 0.35033 0.37787 0.40091 0.41542 Eigenvalues --- 0.43625 0.44992 0.45854 0.46532 0.66353 Eigenvalues --- 0.91616 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.13928425D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.14836 -0.83529 -0.94130 0.61037 0.01786 Iteration 1 RMS(Cart)= 0.00986337 RMS(Int)= 0.00005972 Iteration 2 RMS(Cart)= 0.00007312 RMS(Int)= 0.00000773 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63395 -0.00018 -0.00012 -0.00023 -0.00035 2.63360 R2 2.64554 -0.00014 -0.00027 0.00005 -0.00022 2.64532 R3 2.05659 -0.00003 -0.00001 -0.00006 -0.00006 2.05653 R4 2.65735 -0.00008 -0.00005 0.00001 -0.00004 2.65731 R5 2.05948 -0.00001 0.00011 -0.00007 0.00004 2.05952 R6 2.65546 -0.00020 -0.00037 -0.00013 -0.00050 2.65496 R7 2.84430 0.00012 0.00017 -0.00008 0.00008 2.84437 R8 2.66187 -0.00010 0.00003 0.00028 0.00031 2.66218 R9 2.81720 -0.00033 -0.00061 0.00008 -0.00052 2.81668 R10 2.63364 -0.00023 -0.00025 -0.00018 -0.00042 2.63323 R11 2.05758 -0.00002 -0.00001 0.00002 0.00002 2.05759 R12 2.05756 -0.00003 -0.00005 0.00000 -0.00005 2.05752 R13 2.10142 0.00004 0.00012 -0.00018 -0.00005 2.10136 R14 2.69582 0.00030 0.00067 0.00026 0.00092 2.69675 R15 2.09954 0.00008 0.00025 -0.00008 0.00017 2.09971 R16 2.09699 0.00000 0.00000 -0.00011 -0.00011 2.09689 R17 3.44373 0.00009 0.00014 0.00063 0.00077 3.44450 R18 2.09368 -0.00002 0.00037 0.00004 0.00041 2.09409 R19 2.76622 -0.00001 0.00054 -0.00014 0.00041 2.76662 R20 3.19087 -0.00019 -0.00087 -0.00074 -0.00161 3.18926 A1 2.08964 0.00000 -0.00021 0.00004 -0.00017 2.08947 A2 2.09708 0.00000 -0.00005 0.00005 0.00001 2.09709 A3 2.09646 0.00000 0.00026 -0.00009 0.00017 2.09662 A4 2.10871 0.00000 0.00024 -0.00003 0.00021 2.10891 A5 2.08569 0.00000 -0.00019 0.00012 -0.00006 2.08562 A6 2.08879 -0.00001 -0.00005 -0.00010 -0.00015 2.08864 A7 2.08602 -0.00002 0.00000 0.00011 0.00012 2.08614 A8 2.03720 -0.00010 0.00000 -0.00041 -0.00039 2.03681 A9 2.15965 0.00012 -0.00007 0.00031 0.00023 2.15989 A10 2.08096 0.00000 -0.00030 -0.00013 -0.00044 2.08052 A11 2.14278 0.00009 0.00252 -0.00003 0.00248 2.14527 A12 2.05925 -0.00010 -0.00219 0.00016 -0.00202 2.05723 A13 2.10832 0.00001 0.00033 0.00000 0.00033 2.10865 A14 2.08809 -0.00001 0.00002 -0.00009 -0.00006 2.08803 A15 2.08677 0.00000 -0.00036 0.00009 -0.00027 2.08650 A16 2.09272 0.00001 -0.00006 0.00001 -0.00004 2.09268 A17 2.09492 0.00000 0.00017 -0.00009 0.00008 2.09500 A18 2.09554 -0.00001 -0.00011 0.00007 -0.00004 2.09550 A19 1.92762 0.00006 0.00139 -0.00014 0.00125 1.92887 A20 2.00484 -0.00020 -0.00297 0.00012 -0.00287 2.00197 A21 1.95135 0.00002 0.00069 -0.00033 0.00037 1.95172 A22 1.88119 0.00004 0.00114 -0.00002 0.00113 1.88233 A23 1.90834 0.00000 -0.00021 0.00036 0.00014 1.90848 A24 1.78364 0.00008 -0.00007 0.00004 -0.00003 1.78361 A25 1.91272 0.00003 0.00081 0.00005 0.00088 1.91359 A26 1.98145 -0.00005 0.00269 -0.00018 0.00250 1.98395 A27 1.93831 0.00001 -0.00203 0.00017 -0.00186 1.93644 A28 1.87562 -0.00003 -0.00061 0.00003 -0.00059 1.87503 A29 1.85263 0.00003 0.00027 0.00025 0.00052 1.85314 A30 1.89769 0.00002 -0.00125 -0.00028 -0.00152 1.89617 A31 1.88093 -0.00014 -0.00205 -0.00062 -0.00267 1.87826 A32 1.69267 0.00006 0.00288 0.00037 0.00322 1.69589 A33 1.91500 0.00009 0.00068 0.00047 0.00117 1.91617 A34 2.05619 -0.00002 -0.00094 0.00065 -0.00030 2.05589 D1 0.00437 -0.00001 -0.00104 0.00006 -0.00098 0.00339 D2 -3.13542 0.00002 -0.00029 -0.00023 -0.00052 -3.13594 D3 -3.13993 -0.00002 -0.00085 -0.00014 -0.00100 -3.14093 D4 0.00346 0.00001 -0.00010 -0.00044 -0.00053 0.00292 D5 -0.00237 0.00000 0.00100 -0.00013 0.00087 -0.00150 D6 3.13673 0.00001 0.00148 -0.00025 0.00122 3.13795 D7 -3.14125 0.00000 0.00081 0.00007 0.00089 -3.14036 D8 -0.00215 0.00001 0.00129 -0.00005 0.00124 -0.00091 D9 -0.00341 0.00001 -0.00059 0.00015 -0.00044 -0.00386 D10 -3.11913 0.00005 0.00107 -0.00014 0.00094 -3.11819 D11 3.13638 -0.00002 -0.00135 0.00045 -0.00090 3.13547 D12 0.02066 0.00003 0.00031 0.00015 0.00048 0.02114 D13 0.00047 0.00000 0.00224 -0.00030 0.00194 0.00241 D14 3.12031 0.00001 0.00374 -0.00044 0.00331 3.12362 D15 3.11427 -0.00005 0.00044 0.00001 0.00045 3.11471 D16 -0.04908 -0.00004 0.00194 -0.00013 0.00181 -0.04726 D17 1.20084 0.00000 0.01248 -0.00078 0.01171 1.21255 D18 -2.95050 -0.00004 0.01290 -0.00081 0.01208 -2.93842 D19 -0.92832 -0.00006 0.01130 -0.00091 0.01039 -0.91794 D20 -1.91367 0.00005 0.01423 -0.00109 0.01316 -1.90052 D21 0.21818 0.00001 0.01465 -0.00112 0.01353 0.23171 D22 2.24035 -0.00001 0.01305 -0.00122 0.01184 2.25219 D23 0.00150 -0.00001 -0.00231 0.00023 -0.00207 -0.00057 D24 -3.13742 0.00000 -0.00185 0.00007 -0.00179 -3.13921 D25 -3.11939 -0.00002 -0.00380 0.00037 -0.00342 -3.12281 D26 0.02488 -0.00001 -0.00335 0.00020 -0.00314 0.02174 D27 -1.67372 0.00003 -0.01944 0.00040 -0.01905 -1.69277 D28 0.42346 -0.00002 -0.01785 0.00035 -0.01752 0.40594 D29 2.56816 -0.00003 -0.01907 -0.00003 -0.01911 2.54905 D30 1.44638 0.00003 -0.01793 0.00025 -0.01769 1.42870 D31 -2.73962 -0.00002 -0.01634 0.00020 -0.01615 -2.75577 D32 -0.59493 -0.00003 -0.01756 -0.00018 -0.01775 -0.61267 D33 -0.00055 0.00001 0.00068 -0.00002 0.00066 0.00011 D34 -3.13965 0.00000 0.00021 0.00011 0.00031 -3.13934 D35 3.13836 0.00000 0.00023 0.00015 0.00038 3.13874 D36 -0.00074 -0.00001 -0.00025 0.00027 0.00003 -0.00071 D37 -0.83410 0.00003 -0.01365 0.00170 -0.01193 -0.84603 D38 1.32266 0.00000 -0.01302 0.00160 -0.01142 1.31124 D39 -2.95061 0.00005 -0.01285 0.00201 -0.01084 -2.96144 D40 1.16319 0.00008 0.01740 0.00070 0.01810 1.18128 D41 -0.81504 -0.00001 0.01606 0.00021 0.01627 -0.79878 D42 -3.00193 0.00007 0.01972 0.00067 0.02037 -2.98156 D43 1.30303 -0.00002 0.01838 0.00018 0.01854 1.32157 D44 -1.00370 0.00009 0.01909 0.00083 0.01991 -0.98379 D45 -2.98193 0.00001 0.01775 0.00033 0.01808 -2.96385 D46 1.06718 0.00000 -0.00048 -0.00120 -0.00169 1.06549 D47 -0.88320 0.00011 0.00033 -0.00082 -0.00049 -0.88368 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.044920 0.001800 NO RMS Displacement 0.009864 0.001200 NO Predicted change in Energy=-2.062375D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.079695 0.244499 -0.380404 2 6 0 2.007357 1.129030 -0.480059 3 6 0 0.729787 0.767931 -0.016608 4 6 0 0.532187 -0.502580 0.549628 5 6 0 1.622179 -1.390038 0.644277 6 6 0 2.884752 -1.021594 0.184014 7 1 0 -0.622463 1.891537 -1.275270 8 1 0 4.063939 0.535652 -0.742091 9 1 0 2.161983 2.111856 -0.924938 10 6 0 -0.367296 1.782275 -0.198479 11 6 0 -0.783327 -0.955177 1.084639 12 1 0 1.476438 -2.377253 1.079844 13 1 0 3.718134 -1.717989 0.261324 14 1 0 -0.811295 -0.803261 2.183459 15 16 0 -2.207266 -0.066365 0.374121 16 8 0 -2.304097 -0.441480 -1.037725 17 8 0 -1.571899 1.491308 0.509166 18 1 0 -0.085627 2.774147 0.215571 19 1 0 -0.925636 -2.041663 0.919454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393641 0.000000 3 C 2.434830 1.406188 0.000000 4 C 2.812985 2.428690 1.404945 0.000000 5 C 2.417858 2.785354 2.426924 1.408766 0.000000 6 C 1.399843 2.415781 2.808295 2.436721 1.393443 7 H 4.149638 2.851268 2.162244 3.224170 4.414953 8 H 1.088266 2.156452 3.420066 3.901248 3.404774 9 H 2.150752 1.089850 2.163881 3.415532 3.875189 10 C 3.778836 2.478910 1.505178 2.566963 3.838205 11 C 4.302152 3.818392 2.543887 1.490522 2.483843 12 H 3.402402 3.874171 3.413485 2.164979 1.088831 13 H 2.161198 3.403222 3.897084 3.422074 2.155744 14 H 4.776086 4.332768 3.111892 2.136529 2.938568 15 S 5.349570 4.463367 3.078149 2.779512 4.060756 16 O 5.466978 4.622351 3.421960 3.250835 4.375446 17 O 4.897264 3.731071 2.469306 2.899035 4.303782 18 H 4.095554 2.751525 2.178005 3.351153 4.521152 19 H 4.791538 4.540306 3.392707 2.151928 2.644181 6 7 8 9 10 6 C 0.000000 7 H 4.787107 0.000000 8 H 2.161751 4.907654 0.000000 9 H 3.401570 2.815033 2.476952 0.000000 10 C 4.310893 1.111992 4.635238 2.652098 0.000000 11 C 3.777609 3.701193 5.390315 4.703184 3.051740 12 H 2.150272 5.307967 4.301119 4.963993 4.726006 13 H 1.088792 5.850690 2.491047 4.300760 5.399444 14 H 4.207875 4.388668 5.841184 5.196193 3.543411 15 S 5.184327 3.010893 6.398153 5.051984 2.670361 16 O 5.362213 2.885704 6.449346 5.145689 3.066042 17 O 5.126610 2.060540 5.851632 4.047667 1.427057 18 H 4.819937 1.813781 4.811119 2.605981 1.111119 19 H 4.012538 4.514288 5.856547 5.494260 4.022936 11 12 13 14 15 11 C 0.000000 12 H 2.669992 0.000000 13 H 4.639275 2.475845 0.000000 14 H 1.109625 2.988166 5.004703 0.000000 15 S 1.822752 4.405442 6.152312 2.401136 0.000000 16 O 2.661025 4.745920 6.291603 3.568665 1.464034 17 O 2.634066 4.958205 6.192371 2.940548 1.687683 18 H 3.892290 5.451966 5.886422 4.146929 3.548943 19 H 1.108147 2.430700 4.701329 1.773252 2.416974 16 17 18 19 16 O 0.000000 17 O 2.581599 0.000000 18 H 4.102757 1.985165 0.000000 19 H 2.879460 3.614952 4.938936 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 -3.058902 0.528600 0.273190 2 6 0 -1.917191 1.319814 0.160452 3 6 0 -0.662390 0.741370 -0.100782 4 6 0 -0.558971 -0.652304 -0.245167 5 6 0 -1.718668 -1.443467 -0.127759 6 6 0 -2.957799 -0.860128 0.129054 7 1 0 0.743606 2.092941 0.832883 8 1 0 -4.024618 0.987957 0.474950 9 1 0 -1.999163 2.400139 0.278571 10 6 0 0.512758 1.679112 -0.173090 11 6 0 0.727826 -1.342263 -0.544778 12 1 0 -1.646208 -2.524460 -0.236184 13 1 0 -3.845881 -1.483503 0.219509 14 1 0 0.802303 -1.535717 -1.634868 15 16 0 2.201441 -0.386297 -0.057940 16 8 0 2.222292 -0.318320 1.404366 17 8 0 1.708429 1.098036 -0.691947 18 1 0 0.331186 2.515033 -0.882211 19 1 0 0.769964 -2.333757 -0.051672 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1479160 0.7371448 0.6158705 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 343.1310109025 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\EXERCISE 3\endoproduct-min-pm6-jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000538 -0.000659 -0.000226 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780079897316E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 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 -0.000022478 0.000073111 -0.000034392 2 6 0.000095177 0.000022328 -0.000026679 3 6 -0.000065581 -0.000139270 0.000096040 4 6 -0.000055334 0.000041966 -0.000022372 5 6 0.000086581 0.000002394 -0.000019754 6 6 -0.000066986 -0.000060975 0.000045858 7 1 -0.000004659 -0.000029433 0.000023858 8 1 0.000003863 -0.000006979 0.000006936 9 1 -0.000004511 0.000002365 0.000007536 10 6 0.000000468 0.000085888 -0.000080119 11 6 0.000090619 -0.000031610 0.000038392 12 1 -0.000018200 0.000002250 -0.000005617 13 1 0.000005512 0.000002852 -0.000005823 14 1 0.000007334 0.000014177 -0.000014806 15 16 0.000014916 0.000121763 -0.000071722 16 8 0.000011477 0.000000982 0.000071649 17 8 -0.000064160 -0.000102571 -0.000003629 18 1 0.000001565 -0.000013099 0.000015875 19 1 -0.000015605 0.000013862 -0.000021231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139270 RMS 0.000049950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109698 RMS 0.000022603 Search for a local minimum. Step number 16 out of a maximum of 111 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 11 12 13 14 15 16 DE= -3.57D-06 DEPred=-2.06D-06 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 7.35D-02 DXNew= 1.2405D+00 2.2037D-01 Trust test= 1.73D+00 RLast= 7.35D-02 DXMaxT set to 7.38D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00292 0.01411 0.01612 0.01738 Eigenvalues --- 0.01972 0.02082 0.02117 0.02121 0.02131 Eigenvalues --- 0.02473 0.04286 0.05193 0.05975 0.06744 Eigenvalues --- 0.07124 0.10237 0.10952 0.11652 0.12071 Eigenvalues --- 0.13717 0.16001 0.16003 0.16013 0.16027 Eigenvalues --- 0.19544 0.21343 0.22001 0.22565 0.22757 Eigenvalues --- 0.23887 0.24694 0.31251 0.32331 0.32744 Eigenvalues --- 0.32819 0.33219 0.34364 0.34870 0.34929 Eigenvalues --- 0.34999 0.35032 0.37299 0.38492 0.41700 Eigenvalues --- 0.43149 0.45158 0.45858 0.46639 0.58481 Eigenvalues --- 0.91789 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-9.46386387D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25888 -0.38015 -0.00543 0.25239 -0.12568 Iteration 1 RMS(Cart)= 0.00167534 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63360 -0.00004 -0.00004 -0.00006 -0.00010 2.63350 R2 2.64532 0.00005 0.00001 0.00014 0.00015 2.64547 R3 2.05653 0.00000 -0.00001 0.00001 0.00000 2.05652 R4 2.65731 0.00007 0.00004 0.00018 0.00022 2.65753 R5 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R6 2.65496 -0.00007 -0.00008 -0.00014 -0.00022 2.65474 R7 2.84437 0.00004 0.00006 0.00008 0.00015 2.84452 R8 2.66218 0.00002 0.00012 0.00000 0.00012 2.66230 R9 2.81668 -0.00006 -0.00010 -0.00007 -0.00017 2.81651 R10 2.63323 -0.00005 -0.00005 -0.00010 -0.00016 2.63307 R11 2.05759 0.00000 0.00002 -0.00001 0.00000 2.05759 R12 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R13 2.10136 -0.00002 -0.00002 -0.00009 -0.00011 2.10125 R14 2.69675 0.00001 0.00019 -0.00008 0.00011 2.69686 R15 2.09971 -0.00001 0.00002 -0.00004 -0.00002 2.09969 R16 2.09689 -0.00001 -0.00001 -0.00005 -0.00006 2.09683 R17 3.44450 0.00004 0.00022 0.00004 0.00026 3.44476 R18 2.09409 -0.00001 0.00003 0.00000 0.00003 2.09412 R19 2.76662 -0.00007 0.00000 -0.00003 -0.00003 2.76660 R20 3.18926 -0.00011 -0.00026 -0.00014 -0.00041 3.18885 A1 2.08947 -0.00001 -0.00001 -0.00002 -0.00004 2.08943 A2 2.09709 0.00001 0.00001 0.00008 0.00009 2.09718 A3 2.09662 -0.00001 0.00000 -0.00005 -0.00005 2.09657 A4 2.10891 -0.00002 0.00002 -0.00007 -0.00005 2.10887 A5 2.08562 0.00001 0.00002 0.00006 0.00008 2.08570 A6 2.08864 0.00000 -0.00003 0.00001 -0.00003 2.08862 A7 2.08614 0.00001 0.00002 0.00006 0.00008 2.08622 A8 2.03681 -0.00003 -0.00015 -0.00003 -0.00019 2.03662 A9 2.15989 0.00002 0.00012 -0.00003 0.00010 2.15998 A10 2.08052 0.00000 -0.00006 -0.00001 -0.00006 2.08045 A11 2.14527 -0.00001 0.00020 0.00005 0.00026 2.14553 A12 2.05723 0.00001 -0.00014 -0.00005 -0.00020 2.05703 A13 2.10865 0.00000 0.00003 0.00001 0.00005 2.10870 A14 2.08803 -0.00002 -0.00002 -0.00013 -0.00015 2.08788 A15 2.08650 0.00002 -0.00001 0.00012 0.00010 2.08660 A16 2.09268 0.00000 0.00000 0.00003 0.00002 2.09270 A17 2.09500 -0.00001 -0.00001 -0.00006 -0.00007 2.09494 A18 2.09550 0.00001 0.00001 0.00004 0.00005 2.09555 A19 1.92887 -0.00001 0.00014 -0.00012 0.00002 1.92889 A20 2.00197 -0.00002 -0.00031 -0.00018 -0.00048 2.00148 A21 1.95172 0.00000 -0.00003 0.00014 0.00011 1.95183 A22 1.88233 0.00000 0.00011 0.00000 0.00011 1.88243 A23 1.90848 0.00002 0.00013 0.00021 0.00033 1.90881 A24 1.78361 0.00000 -0.00002 -0.00003 -0.00006 1.78355 A25 1.91359 -0.00001 0.00016 -0.00017 -0.00001 1.91358 A26 1.98395 0.00000 0.00008 0.00026 0.00034 1.98429 A27 1.93644 0.00001 -0.00012 -0.00002 -0.00014 1.93630 A28 1.87503 0.00000 -0.00010 0.00008 -0.00002 1.87501 A29 1.85314 0.00001 0.00015 0.00013 0.00028 1.85342 A30 1.89617 -0.00002 -0.00015 -0.00028 -0.00044 1.89573 A31 1.87826 -0.00003 -0.00038 -0.00010 -0.00048 1.87778 A32 1.69589 0.00002 0.00033 0.00022 0.00057 1.69645 A33 1.91617 0.00001 0.00030 -0.00020 0.00009 1.91626 A34 2.05589 -0.00001 0.00009 -0.00032 -0.00023 2.05567 D1 0.00339 0.00000 -0.00017 0.00006 -0.00011 0.00328 D2 -3.13594 0.00000 -0.00001 -0.00011 -0.00012 -3.13606 D3 -3.14093 0.00000 -0.00022 0.00016 -0.00006 -3.14099 D4 0.00292 0.00000 -0.00005 -0.00002 -0.00007 0.00285 D5 -0.00150 0.00000 0.00003 -0.00014 -0.00010 -0.00160 D6 3.13795 0.00000 0.00007 -0.00012 -0.00006 3.13790 D7 -3.14036 0.00000 0.00008 -0.00023 -0.00015 -3.14052 D8 -0.00091 0.00000 0.00011 -0.00022 -0.00011 -0.00102 D9 -0.00386 0.00001 0.00014 0.00014 0.00028 -0.00358 D10 -3.11819 0.00001 0.00040 0.00031 0.00070 -3.11748 D11 3.13547 0.00000 -0.00003 0.00032 0.00029 3.13576 D12 0.02114 0.00001 0.00024 0.00048 0.00071 0.02186 D13 0.00241 -0.00001 0.00003 -0.00027 -0.00023 0.00218 D14 3.12362 -0.00001 0.00014 -0.00056 -0.00042 3.12320 D15 3.11471 -0.00002 -0.00025 -0.00044 -0.00069 3.11402 D16 -0.04726 -0.00002 -0.00015 -0.00073 -0.00088 -0.04814 D17 1.21255 0.00001 0.00070 0.00217 0.00287 1.21542 D18 -2.93842 0.00000 0.00072 0.00196 0.00268 -2.93574 D19 -0.91794 -0.00001 0.00046 0.00190 0.00236 -0.91558 D20 -1.90052 0.00002 0.00098 0.00234 0.00332 -1.89720 D21 0.23171 0.00000 0.00100 0.00212 0.00312 0.23483 D22 2.25219 0.00000 0.00074 0.00206 0.00281 2.25499 D23 -0.00057 0.00001 -0.00017 0.00020 0.00002 -0.00055 D24 -3.13921 0.00001 -0.00009 0.00020 0.00010 -3.13910 D25 -3.12281 0.00001 -0.00027 0.00047 0.00020 -3.12261 D26 0.02174 0.00001 -0.00019 0.00047 0.00028 0.02202 D27 -1.69277 0.00000 -0.00114 -0.00112 -0.00227 -1.69504 D28 0.40594 0.00000 -0.00111 -0.00097 -0.00208 0.40387 D29 2.54905 -0.00001 -0.00135 -0.00117 -0.00251 2.54654 D30 1.42870 0.00000 -0.00104 -0.00141 -0.00245 1.42625 D31 -2.75577 0.00000 -0.00100 -0.00126 -0.00226 -2.75803 D32 -0.61267 -0.00002 -0.00124 -0.00145 -0.00269 -0.61537 D33 0.00011 0.00000 0.00014 0.00001 0.00015 0.00025 D34 -3.13934 0.00000 0.00011 -0.00001 0.00010 -3.13924 D35 3.13874 0.00000 0.00006 0.00001 0.00007 3.13881 D36 -0.00071 0.00000 0.00003 -0.00001 0.00002 -0.00069 D37 -0.84603 0.00001 -0.00064 -0.00162 -0.00226 -0.84829 D38 1.31124 -0.00001 -0.00059 -0.00189 -0.00249 1.30876 D39 -2.96144 0.00001 -0.00042 -0.00168 -0.00210 -2.96354 D40 1.18128 0.00001 0.00157 0.00095 0.00253 1.18381 D41 -0.79878 -0.00001 0.00122 0.00111 0.00233 -0.79644 D42 -2.98156 0.00000 0.00175 0.00096 0.00271 -2.97884 D43 1.32157 -0.00001 0.00140 0.00112 0.00252 1.32409 D44 -0.98379 0.00001 0.00179 0.00101 0.00280 -0.98099 D45 -2.96385 -0.00001 0.00144 0.00117 0.00261 -2.96124 D46 1.06549 -0.00001 -0.00032 0.00007 -0.00025 1.06524 D47 -0.88368 0.00001 -0.00013 0.00013 0.00000 -0.88368 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.006756 0.001800 NO RMS Displacement 0.001675 0.001200 NO Predicted change in Energy=-1.425119D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.080096 0.244887 -0.379615 2 6 0 2.007766 1.129317 -0.479489 3 6 0 0.729927 0.767860 -0.016701 4 6 0 0.532225 -0.502613 0.549302 5 6 0 1.622340 -1.389990 0.644213 6 6 0 2.884973 -1.021418 0.184466 7 1 0 -0.623756 1.888654 -1.276393 8 1 0 4.064505 0.536140 -0.740766 9 1 0 2.162432 2.112322 -0.923957 10 6 0 -0.367284 1.781975 -0.199714 11 6 0 -0.783154 -0.955566 1.084090 12 1 0 1.476398 -2.377271 1.079563 13 1 0 3.718396 -1.717759 0.261884 14 1 0 -0.810350 -0.806028 2.183225 15 16 0 -2.207506 -0.064847 0.376440 16 8 0 -2.307097 -0.440164 -1.035145 17 8 0 -1.570913 1.492204 0.510195 18 1 0 -0.085273 2.774709 0.211996 19 1 0 -0.926178 -2.041578 0.916327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393586 0.000000 3 C 2.434851 1.406306 0.000000 4 C 2.813057 2.428750 1.404830 0.000000 5 C 2.417871 2.785348 2.426834 1.408828 0.000000 6 C 1.399924 2.415778 2.808238 2.436737 1.393361 7 H 4.150265 2.852465 2.162281 3.222981 4.413975 8 H 1.088265 2.156455 3.420142 3.901319 3.404749 9 H 2.150751 1.089850 2.163969 3.415546 3.875183 10 C 3.778813 2.478931 1.505256 2.566998 3.838251 11 C 4.302118 3.818474 2.543885 1.490431 2.483670 12 H 3.402465 3.874165 3.413336 2.164944 1.088832 13 H 2.161233 3.403194 3.897031 3.422115 2.155704 14 H 4.775787 4.333288 3.112756 2.136416 2.937269 15 S 5.350355 4.463985 3.078389 2.779865 4.061456 16 O 5.469996 4.624940 3.423458 3.252095 4.377543 17 O 4.896881 3.730698 2.469040 2.898967 4.303703 18 H 4.095066 2.750688 2.178141 3.352002 4.521888 19 H 4.791411 4.539923 3.392074 2.151758 2.644533 6 7 8 9 10 6 C 0.000000 7 H 4.786836 0.000000 8 H 2.161790 4.908765 0.000000 9 H 3.401616 2.817283 2.477053 0.000000 10 C 4.310890 1.111933 4.635256 2.652003 0.000000 11 C 3.777408 3.699577 5.390277 4.703261 3.052086 12 H 2.150261 5.306533 4.301147 4.963989 4.725996 13 H 1.088797 5.850366 2.491016 4.300786 5.399443 14 H 4.206761 4.389201 5.840835 5.196997 3.545767 15 S 5.185096 3.009367 6.399020 5.052471 2.670042 16 O 5.364969 2.883615 6.452685 5.148227 3.065733 17 O 5.126335 2.060625 5.851230 4.047123 1.427116 18 H 4.820134 1.813934 4.810365 2.604098 1.111106 19 H 4.012632 4.510677 5.856407 5.493728 4.022122 11 12 13 14 15 11 C 0.000000 12 H 2.669614 0.000000 13 H 4.639063 2.475906 0.000000 14 H 1.109594 2.985982 5.003233 0.000000 15 S 1.822890 4.406000 6.153175 2.401222 0.000000 16 O 2.660676 4.747547 6.294529 3.568194 1.464020 17 O 2.634672 4.958137 6.192116 2.942678 1.687468 18 H 3.893910 5.452925 5.886650 4.151284 3.548801 19 H 1.108162 2.431400 4.701619 1.773423 2.416763 16 17 18 19 16 O 0.000000 17 O 2.581490 0.000000 18 H 4.102105 1.985161 0.000000 19 H 2.877448 3.615002 4.939618 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 -3.059450 0.528706 0.272346 2 6 0 -1.917709 1.319830 0.159954 3 6 0 -0.662661 0.741141 -0.100179 4 6 0 -0.559167 -0.652459 -0.244109 5 6 0 -1.719026 -1.443554 -0.127093 6 6 0 -2.958220 -0.860160 0.128842 7 1 0 0.744347 2.090345 0.835469 8 1 0 -4.025328 0.988076 0.473288 9 1 0 -1.999675 2.400224 0.277440 10 6 0 0.512610 1.678949 -0.171232 11 6 0 0.727492 -1.342774 -0.543038 12 1 0 -1.646397 -2.524579 -0.235097 13 1 0 -3.846376 -1.483466 0.219093 14 1 0 0.801218 -1.538699 -1.632706 15 16 0 2.201710 -0.385885 -0.059332 16 8 0 2.225004 -0.318155 1.402934 17 8 0 1.707568 1.098262 -0.692325 18 1 0 0.330878 2.516325 -0.878574 19 1 0 0.770167 -2.333008 -0.047418 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488180 0.7369383 0.6156342 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 343.1236939459 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\EXERCISE 3\endoproduct-min-pm6-jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 -0.000102 -0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082063159E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9977 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 -0.000026365 0.000049565 -0.000016126 2 6 0.000046878 -0.000003216 -0.000005782 3 6 -0.000023485 -0.000029448 0.000009116 4 6 -0.000010798 0.000041024 -0.000017353 5 6 0.000067406 -0.000012148 -0.000012438 6 6 -0.000033423 -0.000032651 0.000027617 7 1 0.000002864 -0.000012114 0.000004032 8 1 0.000001688 -0.000006367 0.000006017 9 1 -0.000006837 -0.000003638 0.000005880 10 6 0.000013408 0.000026464 -0.000000367 11 6 0.000002468 -0.000011289 0.000023884 12 1 -0.000009203 -0.000001906 -0.000002960 13 1 0.000004716 0.000003917 -0.000005855 14 1 0.000004201 0.000004363 -0.000006341 15 16 -0.000000152 0.000043426 -0.000017050 16 8 0.000003608 0.000007733 0.000026836 17 8 -0.000028271 -0.000053373 -0.000015284 18 1 0.000002125 -0.000013264 -0.000000670 19 1 -0.000010827 0.000002923 -0.000003157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067406 RMS 0.000021517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050438 RMS 0.000010614 Search for a local minimum. Step number 17 out of a maximum of 111 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 11 12 13 14 15 16 17 DE= -2.17D-07 DEPred=-1.43D-07 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.20D-02 DXMaxT set to 7.38D-01 ITU= 0 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00274 0.01102 0.01612 0.01756 Eigenvalues --- 0.01984 0.02074 0.02118 0.02121 0.02133 Eigenvalues --- 0.02490 0.04341 0.05280 0.05993 0.06556 Eigenvalues --- 0.07006 0.10101 0.10907 0.11472 0.12042 Eigenvalues --- 0.12545 0.15841 0.16002 0.16003 0.16045 Eigenvalues --- 0.19669 0.21391 0.21996 0.22168 0.22637 Eigenvalues --- 0.23257 0.24591 0.29389 0.32243 0.32764 Eigenvalues --- 0.32877 0.33206 0.34240 0.34885 0.34934 Eigenvalues --- 0.34999 0.35047 0.37662 0.38385 0.42064 Eigenvalues --- 0.43047 0.44289 0.46090 0.46229 0.58515 Eigenvalues --- 0.90804 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.41334629D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.51865 -0.50353 -0.13003 0.14431 -0.02939 Iteration 1 RMS(Cart)= 0.00038805 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63350 -0.00003 -0.00009 -0.00004 -0.00013 2.63337 R2 2.64547 0.00003 0.00006 0.00005 0.00011 2.64559 R3 2.05652 0.00000 -0.00001 0.00000 -0.00001 2.05651 R4 2.65753 0.00001 0.00009 0.00002 0.00011 2.65764 R5 2.05952 -0.00001 -0.00001 -0.00001 -0.00003 2.05949 R6 2.65474 -0.00002 -0.00012 0.00000 -0.00013 2.65462 R7 2.84452 -0.00001 0.00004 -0.00003 0.00001 2.84453 R8 2.66230 0.00004 0.00002 0.00013 0.00015 2.66245 R9 2.81651 0.00002 -0.00007 0.00007 0.00000 2.81650 R10 2.63307 -0.00003 -0.00010 -0.00003 -0.00013 2.63294 R11 2.05759 0.00000 -0.00001 0.00002 0.00001 2.05760 R12 2.05753 0.00000 0.00000 0.00001 0.00001 2.05753 R13 2.10125 -0.00001 -0.00007 0.00003 -0.00004 2.10121 R14 2.69686 0.00001 0.00002 0.00007 0.00009 2.69695 R15 2.09969 -0.00001 -0.00002 -0.00003 -0.00005 2.09964 R16 2.09683 -0.00001 -0.00003 -0.00002 -0.00005 2.09678 R17 3.44476 0.00001 0.00012 0.00006 0.00018 3.44494 R18 2.09412 0.00000 -0.00001 -0.00001 -0.00002 2.09411 R19 2.76660 -0.00003 -0.00004 -0.00002 -0.00006 2.76654 R20 3.18885 -0.00005 -0.00016 -0.00017 -0.00034 3.18852 A1 2.08943 0.00000 -0.00001 0.00002 0.00001 2.08944 A2 2.09718 0.00001 0.00004 0.00004 0.00009 2.09727 A3 2.09657 -0.00001 -0.00004 -0.00006 -0.00010 2.09647 A4 2.10887 0.00000 -0.00004 0.00001 -0.00003 2.10884 A5 2.08570 0.00001 0.00005 0.00004 0.00009 2.08579 A6 2.08862 -0.00001 -0.00001 -0.00005 -0.00006 2.08855 A7 2.08622 0.00001 0.00004 0.00000 0.00004 2.08626 A8 2.03662 -0.00001 -0.00011 -0.00003 -0.00015 2.03647 A9 2.15998 0.00000 0.00006 0.00004 0.00010 2.16009 A10 2.08045 -0.00001 -0.00002 -0.00001 -0.00003 2.08043 A11 2.14553 -0.00001 0.00000 -0.00001 -0.00001 2.14552 A12 2.05703 0.00001 0.00001 0.00002 0.00003 2.05706 A13 2.10870 0.00000 0.00001 -0.00001 0.00000 2.10869 A14 2.08788 -0.00001 -0.00008 -0.00002 -0.00010 2.08778 A15 2.08660 0.00001 0.00007 0.00004 0.00011 2.08671 A16 2.09270 0.00000 0.00002 -0.00001 0.00001 2.09270 A17 2.09494 -0.00001 -0.00004 -0.00005 -0.00009 2.09484 A18 2.09555 0.00001 0.00003 0.00006 0.00009 2.09564 A19 1.92889 -0.00001 -0.00007 -0.00001 -0.00009 1.92881 A20 2.00148 0.00000 -0.00009 0.00012 0.00003 2.00152 A21 1.95183 0.00000 0.00001 -0.00007 -0.00006 1.95177 A22 1.88243 0.00000 -0.00002 -0.00005 -0.00007 1.88236 A23 1.90881 0.00001 0.00019 0.00001 0.00020 1.90901 A24 1.78355 0.00000 0.00000 0.00000 0.00000 1.78355 A25 1.91358 -0.00001 -0.00005 0.00001 -0.00004 1.91354 A26 1.98429 0.00000 0.00002 -0.00002 0.00000 1.98429 A27 1.93630 0.00001 0.00004 0.00006 0.00010 1.93640 A28 1.87501 0.00000 0.00002 0.00000 0.00002 1.87502 A29 1.85342 0.00000 0.00013 0.00000 0.00013 1.85355 A30 1.89573 -0.00001 -0.00016 -0.00004 -0.00021 1.89552 A31 1.87778 -0.00001 -0.00014 -0.00003 -0.00017 1.87762 A32 1.69645 0.00000 0.00013 0.00007 0.00021 1.69666 A33 1.91626 0.00000 0.00002 0.00010 0.00012 1.91638 A34 2.05567 0.00001 -0.00005 0.00033 0.00029 2.05596 D1 0.00328 0.00000 0.00005 -0.00002 0.00003 0.00331 D2 -3.13606 0.00000 -0.00006 0.00012 0.00006 -3.13600 D3 -3.14099 0.00000 0.00007 -0.00004 0.00002 -3.14097 D4 0.00285 0.00000 -0.00005 0.00010 0.00005 0.00290 D5 -0.00160 0.00000 -0.00012 -0.00005 -0.00017 -0.00177 D6 3.13790 0.00000 -0.00011 -0.00007 -0.00018 3.13772 D7 -3.14052 0.00000 -0.00013 -0.00003 -0.00016 -3.14068 D8 -0.00102 0.00000 -0.00012 -0.00005 -0.00017 -0.00119 D9 -0.00358 0.00000 0.00012 0.00013 0.00025 -0.00333 D10 -3.11748 0.00000 0.00030 0.00001 0.00030 -3.11718 D11 3.13576 0.00000 0.00024 -0.00002 0.00022 3.13598 D12 0.02186 0.00000 0.00041 -0.00014 0.00027 0.02213 D13 0.00218 -0.00001 -0.00023 -0.00016 -0.00039 0.00179 D14 3.12320 -0.00001 -0.00037 -0.00019 -0.00056 3.12264 D15 3.11402 -0.00001 -0.00042 -0.00003 -0.00045 3.11357 D16 -0.04814 -0.00001 -0.00056 -0.00006 -0.00062 -0.04876 D17 1.21542 0.00000 0.00074 -0.00051 0.00022 1.21564 D18 -2.93574 0.00000 0.00059 -0.00050 0.00009 -2.93565 D19 -0.91558 0.00000 0.00054 -0.00047 0.00007 -0.91551 D20 -1.89720 0.00000 0.00092 -0.00064 0.00028 -1.89692 D21 0.23483 0.00000 0.00077 -0.00063 0.00014 0.23498 D22 2.25499 0.00000 0.00072 -0.00060 0.00012 2.25511 D23 -0.00055 0.00000 0.00017 0.00009 0.00025 -0.00030 D24 -3.13910 0.00000 0.00015 0.00014 0.00029 -3.13882 D25 -3.12261 0.00001 0.00030 0.00012 0.00042 -3.12220 D26 0.02202 0.00001 0.00028 0.00017 0.00045 0.02247 D27 -1.69504 0.00000 -0.00009 0.00036 0.00027 -1.69476 D28 0.40387 0.00000 -0.00008 0.00035 0.00027 0.40414 D29 2.54654 0.00000 -0.00025 0.00032 0.00008 2.54661 D30 1.42625 0.00000 -0.00023 0.00033 0.00010 1.42635 D31 -2.75803 0.00000 -0.00022 0.00032 0.00010 -2.75793 D32 -0.61537 -0.00001 -0.00038 0.00029 -0.00010 -0.61546 D33 0.00025 0.00000 0.00001 0.00001 0.00002 0.00028 D34 -3.13924 0.00000 0.00000 0.00003 0.00003 -3.13921 D35 3.13881 0.00000 0.00003 -0.00004 -0.00001 3.13880 D36 -0.00069 0.00000 0.00002 -0.00002 0.00000 -0.00069 D37 -0.84829 0.00000 -0.00037 0.00086 0.00049 -0.84780 D38 1.30876 -0.00001 -0.00054 0.00089 0.00035 1.30910 D39 -2.96354 0.00000 -0.00034 0.00088 0.00054 -2.96300 D40 1.18381 0.00000 0.00036 0.00008 0.00045 1.18426 D41 -0.79644 0.00000 0.00033 -0.00005 0.00028 -0.79616 D42 -2.97884 0.00000 0.00034 0.00008 0.00042 -2.97843 D43 1.32409 0.00000 0.00030 -0.00005 0.00025 1.32434 D44 -0.98099 0.00000 0.00042 0.00006 0.00048 -0.98051 D45 -2.96124 0.00000 0.00038 -0.00008 0.00031 -2.96093 D46 1.06524 -0.00001 -0.00013 -0.00053 -0.00066 1.06458 D47 -0.88368 0.00000 -0.00004 -0.00056 -0.00060 -0.88429 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001228 0.001800 YES RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-4.656382D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3936 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4063 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5053 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4088 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4904 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3934 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0888 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1119 -DE/DX = 0.0 ! ! R14 R(10,17) 1.4271 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1111 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1096 -DE/DX = 0.0 ! ! R17 R(11,15) 1.8229 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1082 -DE/DX = 0.0 ! ! R19 R(15,16) 1.464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.6875 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 119.7156 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.1595 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1248 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8291 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5019 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6688 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5317 -DE/DX = 0.0 ! ! A8 A(2,3,10) 116.6898 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.758 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.2012 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.9296 -DE/DX = 0.0 ! ! A12 A(5,4,11) 117.8591 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8195 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6267 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5536 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9027 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.031 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0663 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.5175 -DE/DX = 0.0 ! ! A20 A(3,10,17) 114.6765 -DE/DX = 0.0 ! ! A21 A(3,10,18) 111.8318 -DE/DX = 0.0 ! ! A22 A(7,10,17) 107.8556 -DE/DX = 0.0 ! ! A23 A(7,10,18) 109.3669 -DE/DX = 0.0 ! ! A24 A(17,10,18) 102.1901 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.6398 -DE/DX = 0.0 ! ! A26 A(4,11,15) 113.6912 -DE/DX = 0.0 ! ! A27 A(4,11,19) 110.9417 -DE/DX = 0.0 ! ! A28 A(14,11,15) 107.43 -DE/DX = 0.0 ! ! A29 A(14,11,19) 106.1929 -DE/DX = 0.0 ! ! A30 A(15,11,19) 108.6174 -DE/DX = 0.0 ! ! A31 A(11,15,16) 107.5889 -DE/DX = 0.0 ! ! A32 A(11,15,17) 97.1995 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.7938 -DE/DX = 0.0 ! ! A34 A(10,17,15) 117.7811 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1879 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.6832 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9655 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1634 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0917 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7882 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.9383 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0585 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.2049 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.6186 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.666 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2523 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1249 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.9462 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.4202 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.7585 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 69.6385 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) -168.2053 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -52.4586 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -108.7014 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) 13.4548 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 129.2015 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0316 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8574 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.9127 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2615 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -97.1184 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 23.14 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 145.9059 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 81.7178 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -158.0237 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -35.2578 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0145 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.8653 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.8404 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.0394 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) -48.6035 -DE/DX = 0.0 ! ! D38 D(7,10,17,15) 74.9862 -DE/DX = 0.0 ! ! D39 D(18,10,17,15) -169.7983 -DE/DX = 0.0 ! ! D40 D(4,11,15,16) 67.8273 -DE/DX = 0.0 ! ! D41 D(4,11,15,17) -45.6329 -DE/DX = 0.0 ! ! D42 D(14,11,15,16) -170.6752 -DE/DX = 0.0 ! ! D43 D(14,11,15,17) 75.8647 -DE/DX = 0.0 ! ! D44 D(19,11,15,16) -56.2065 -DE/DX = 0.0 ! ! D45 D(19,11,15,17) -169.6666 -DE/DX = 0.0 ! ! D46 D(11,15,17,10) 61.0335 -DE/DX = 0.0 ! ! D47 D(16,15,17,10) -50.6313 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.080096 0.244887 -0.379615 2 6 0 2.007766 1.129317 -0.479489 3 6 0 0.729927 0.767860 -0.016701 4 6 0 0.532225 -0.502613 0.549302 5 6 0 1.622340 -1.389990 0.644213 6 6 0 2.884973 -1.021418 0.184466 7 1 0 -0.623756 1.888654 -1.276393 8 1 0 4.064505 0.536140 -0.740766 9 1 0 2.162432 2.112322 -0.923957 10 6 0 -0.367284 1.781975 -0.199714 11 6 0 -0.783154 -0.955566 1.084090 12 1 0 1.476398 -2.377271 1.079563 13 1 0 3.718396 -1.717759 0.261884 14 1 0 -0.810350 -0.806028 2.183225 15 16 0 -2.207506 -0.064847 0.376440 16 8 0 -2.307097 -0.440164 -1.035145 17 8 0 -1.570913 1.492204 0.510195 18 1 0 -0.085273 2.774709 0.211996 19 1 0 -0.926178 -2.041578 0.916327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393586 0.000000 3 C 2.434851 1.406306 0.000000 4 C 2.813057 2.428750 1.404830 0.000000 5 C 2.417871 2.785348 2.426834 1.408828 0.000000 6 C 1.399924 2.415778 2.808238 2.436737 1.393361 7 H 4.150265 2.852465 2.162281 3.222981 4.413975 8 H 1.088265 2.156455 3.420142 3.901319 3.404749 9 H 2.150751 1.089850 2.163969 3.415546 3.875183 10 C 3.778813 2.478931 1.505256 2.566998 3.838251 11 C 4.302118 3.818474 2.543885 1.490431 2.483670 12 H 3.402465 3.874165 3.413336 2.164944 1.088832 13 H 2.161233 3.403194 3.897031 3.422115 2.155704 14 H 4.775787 4.333288 3.112756 2.136416 2.937269 15 S 5.350355 4.463985 3.078389 2.779865 4.061456 16 O 5.469996 4.624940 3.423458 3.252095 4.377543 17 O 4.896881 3.730698 2.469040 2.898967 4.303703 18 H 4.095066 2.750688 2.178141 3.352002 4.521888 19 H 4.791411 4.539923 3.392074 2.151758 2.644533 6 7 8 9 10 6 C 0.000000 7 H 4.786836 0.000000 8 H 2.161790 4.908765 0.000000 9 H 3.401616 2.817283 2.477053 0.000000 10 C 4.310890 1.111933 4.635256 2.652003 0.000000 11 C 3.777408 3.699577 5.390277 4.703261 3.052086 12 H 2.150261 5.306533 4.301147 4.963989 4.725996 13 H 1.088797 5.850366 2.491016 4.300786 5.399443 14 H 4.206761 4.389201 5.840835 5.196997 3.545767 15 S 5.185096 3.009367 6.399020 5.052471 2.670042 16 O 5.364969 2.883615 6.452685 5.148227 3.065733 17 O 5.126335 2.060625 5.851230 4.047123 1.427116 18 H 4.820134 1.813934 4.810365 2.604098 1.111106 19 H 4.012632 4.510677 5.856407 5.493728 4.022122 11 12 13 14 15 11 C 0.000000 12 H 2.669614 0.000000 13 H 4.639063 2.475906 0.000000 14 H 1.109594 2.985982 5.003233 0.000000 15 S 1.822890 4.406000 6.153175 2.401222 0.000000 16 O 2.660676 4.747547 6.294529 3.568194 1.464020 17 O 2.634672 4.958137 6.192116 2.942678 1.687468 18 H 3.893910 5.452925 5.886650 4.151284 3.548801 19 H 1.108162 2.431400 4.701619 1.773423 2.416763 16 17 18 19 16 O 0.000000 17 O 2.581490 0.000000 18 H 4.102105 1.985161 0.000000 19 H 2.877448 3.615002 4.939618 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 -3.059450 0.528706 0.272346 2 6 0 -1.917709 1.319830 0.159954 3 6 0 -0.662661 0.741141 -0.100179 4 6 0 -0.559167 -0.652459 -0.244109 5 6 0 -1.719026 -1.443554 -0.127093 6 6 0 -2.958220 -0.860160 0.128842 7 1 0 0.744347 2.090345 0.835469 8 1 0 -4.025328 0.988076 0.473288 9 1 0 -1.999675 2.400224 0.277440 10 6 0 0.512610 1.678949 -0.171232 11 6 0 0.727492 -1.342774 -0.543038 12 1 0 -1.646397 -2.524579 -0.235097 13 1 0 -3.846376 -1.483466 0.219093 14 1 0 0.801218 -1.538699 -1.632706 15 16 0 2.201710 -0.385885 -0.059332 16 8 0 2.225004 -0.318155 1.402934 17 8 0 1.707568 1.098262 -0.692325 18 1 0 0.330878 2.516325 -0.878574 19 1 0 0.770167 -2.333008 -0.047418 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488180 0.7369383 0.6156342 ********************************************************************** 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 -- -1.16459 -1.10357 -1.06582 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46803 -0.45090 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21085 0.21693 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22872 0.23396 0.26674 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10357 -1.06582 -1.00320 -0.98078 1 1 C 1S 0.02333 0.33002 -0.15136 -0.27942 0.21815 2 1PX 0.01520 0.11703 -0.02937 -0.05482 -0.04730 3 1PY -0.00478 -0.05083 0.03496 -0.03725 -0.14182 4 1PZ -0.00272 -0.02396 0.00790 0.00547 -0.00563 5 2 C 1S 0.04280 0.35050 -0.06844 -0.31485 -0.17530 6 1PX 0.02222 0.02264 0.05805 0.03071 -0.18251 7 1PY -0.01753 -0.12443 0.04705 0.02037 -0.03975 8 1PZ -0.00426 -0.01581 -0.00583 -0.00340 0.02527 9 3 C 1S 0.13480 0.37695 0.08391 -0.08714 -0.40046 10 1PX 0.04686 -0.08876 0.12518 0.08308 -0.03689 11 1PY -0.02768 -0.06023 0.06364 -0.18453 -0.07270 12 1PZ -0.00421 0.00775 -0.01766 -0.03346 -0.00508 13 4 C 1S 0.15953 0.36007 -0.04326 0.37756 -0.14110 14 1PX 0.05298 -0.10719 0.06752 0.08012 -0.09554 15 1PY 0.01736 0.05702 0.05008 -0.14393 -0.13097 16 1PZ 0.00122 0.01813 -0.01157 -0.03326 0.00312 17 5 C 1S 0.05639 0.33993 -0.14654 0.22388 0.23065 18 1PX 0.02785 -0.00073 0.02544 0.14500 -0.14620 19 1PY 0.02135 0.12817 -0.03649 -0.00817 0.01162 20 1PZ -0.00119 0.01069 -0.00839 -0.02596 0.02452 21 6 C 1S 0.02550 0.32916 -0.16873 -0.08311 0.39496 22 1PX 0.01645 0.10608 -0.03763 0.05663 0.02484 23 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01217 24 1PZ -0.00192 -0.01118 0.00359 -0.01930 -0.00331 25 7 H 1S 0.06373 0.05318 0.13148 -0.08096 -0.11100 26 8 H 1S 0.00438 0.09409 -0.04933 -0.11147 0.08983 27 9 H 1S 0.01293 0.10545 -0.00931 -0.13634 -0.09348 28 10 C 1S 0.15983 0.14886 0.36714 -0.17337 -0.25606 29 1PX 0.05354 -0.05722 0.13871 0.00995 0.20527 30 1PY -0.07906 -0.04145 -0.08330 -0.02402 -0.00152 31 1PZ -0.00714 -0.00311 -0.06328 -0.00163 -0.04571 32 11 C 1S 0.22078 0.08680 -0.01499 0.45342 -0.10451 33 1PX 0.04334 -0.08734 -0.00319 -0.09112 0.03329 34 1PY 0.07362 0.02218 0.02648 0.01804 -0.02466 35 1PZ 0.04481 -0.00093 -0.02279 0.00231 -0.01043 36 12 H 1S 0.01987 0.09969 -0.04913 0.11594 0.09273 37 13 H 1S 0.00508 0.09404 -0.05571 -0.03073 0.16654 38 14 H 1S 0.07418 0.03834 0.00242 0.19830 -0.03803 39 15 S 1S 0.57488 -0.13889 -0.09919 0.05087 0.06381 40 1PX -0.13586 -0.02081 -0.06347 -0.10846 0.00648 41 1PY 0.07380 -0.00684 0.12794 -0.07547 0.11852 42 1PZ 0.20559 -0.10462 -0.20839 -0.14424 -0.06388 43 1D 0 0.05186 -0.02764 -0.05176 -0.03489 -0.00940 44 1D+1 0.01469 -0.00181 0.00190 0.00673 0.00254 45 1D-1 -0.00291 0.00009 -0.01010 -0.00020 -0.01586 46 1D+2 -0.00665 0.00362 -0.00977 0.00605 -0.01814 47 1D-2 -0.00047 -0.00047 -0.01509 0.01484 -0.01172 48 16 O 1S 0.47691 -0.21008 -0.35815 -0.24805 -0.06451 49 1PX -0.03149 -0.00184 -0.00816 -0.01973 0.00555 50 1PY -0.00279 0.00500 0.03229 -0.01372 0.02036 51 1PZ -0.27574 0.09664 0.13303 0.05798 0.00455 52 17 O 1S 0.31764 0.03101 0.63196 -0.07074 0.41986 53 1PX -0.04866 -0.05267 -0.17326 0.04222 0.06525 54 1PY -0.10233 0.02504 0.02522 -0.06977 -0.07052 55 1PZ 0.11095 -0.00211 0.09465 -0.03231 0.02652 56 18 H 1S 0.04354 0.05947 0.13822 -0.08629 -0.11708 57 19 H 1S 0.08060 0.03207 -0.02511 0.19627 -0.03722 6 7 8 9 10 O O O O O Eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70604 1 1 C 1S -0.30405 0.20388 -0.19999 -0.18956 -0.19936 2 1PX -0.04540 -0.12798 -0.01358 0.14635 0.07436 3 1PY -0.14217 -0.12148 -0.18578 0.18241 -0.14811 4 1PZ -0.00552 0.00975 -0.01328 -0.00667 -0.03113 5 2 C 1S -0.30929 -0.14326 -0.11100 0.32576 0.10956 6 1PX 0.13417 -0.09432 0.22512 0.03826 0.24275 7 1PY 0.01745 0.04458 -0.01657 0.17713 0.00782 8 1PZ -0.01982 0.02019 -0.03311 0.01076 -0.05332 9 3 C 1S 0.03939 -0.16120 0.23354 -0.15099 0.17308 10 1PX 0.12418 0.18617 0.04458 -0.16048 -0.14668 11 1PY -0.01208 0.16722 0.06149 0.30388 0.07641 12 1PZ -0.02033 -0.01276 0.01566 0.05690 -0.00946 13 4 C 1S 0.09534 -0.20255 -0.15156 -0.24703 -0.13560 14 1PX -0.15680 0.17945 -0.01736 -0.10862 0.12456 15 1PY -0.02401 -0.10227 0.20923 -0.26025 0.11072 16 1PZ 0.02591 -0.03974 0.03571 -0.00276 -0.04636 17 5 C 1S 0.35181 -0.09061 -0.01114 0.33025 -0.15381 18 1PX -0.04390 -0.14613 -0.23184 -0.05530 -0.21923 19 1PY 0.00385 -0.06533 0.01940 -0.17906 -0.00438 20 1PZ 0.00775 0.01800 0.04308 -0.00653 0.02357 21 6 C 1S 0.15408 0.27753 0.24146 -0.07824 0.20996 22 1PX 0.10784 -0.12863 -0.00814 0.17036 -0.08507 23 1PY -0.17455 0.04806 -0.11570 -0.22938 -0.11943 24 1PZ -0.03360 0.02525 -0.00836 -0.04839 -0.00198 25 7 H 1S 0.11728 0.17863 0.01139 0.06191 -0.18261 26 8 H 1S -0.14872 0.12886 -0.12966 -0.11676 -0.17514 27 9 H 1S -0.13636 -0.03102 -0.07234 0.25042 0.03919 28 10 C 1S 0.26711 0.36168 0.00270 0.05394 -0.19460 29 1PX 0.02462 -0.00777 -0.20657 -0.02026 -0.03705 30 1PY 0.02918 0.09684 -0.06651 0.12563 -0.10102 31 1PZ -0.01281 0.00912 0.09362 0.02364 -0.12229 32 11 C 1S -0.26766 0.31422 -0.13778 0.06767 0.23355 33 1PX -0.10373 0.08409 0.19904 0.10284 0.03270 34 1PY -0.01930 -0.06455 0.11167 -0.13229 -0.14145 35 1PZ 0.02038 -0.02003 0.01181 -0.01810 -0.11066 36 12 H 1S 0.15438 -0.00733 -0.02919 0.25347 -0.07620 37 13 H 1S 0.07436 0.17061 0.14998 -0.04161 0.18232 38 14 H 1S -0.13196 0.16031 -0.07213 0.05889 0.19159 39 15 S 1S -0.23118 0.01716 0.36664 0.12662 -0.27002 40 1PX 0.10940 -0.07919 -0.05868 0.00424 -0.01588 41 1PY 0.01018 -0.18420 0.05593 -0.02317 -0.07838 42 1PZ 0.17818 -0.00174 -0.13375 -0.03989 -0.01462 43 1D 0 0.03622 -0.00862 -0.02630 -0.00559 0.00675 44 1D+1 -0.01158 0.00262 0.00681 0.00200 0.00783 45 1D-1 0.01087 0.02524 -0.01423 -0.00083 -0.00016 46 1D+2 0.00788 0.02104 -0.01237 -0.00873 0.00271 47 1D-2 -0.01018 0.02357 -0.00515 0.00659 0.01475 48 16 O 1S 0.29073 -0.06048 -0.34087 -0.09744 0.30249 49 1PX 0.02055 -0.02327 -0.01833 0.00440 0.00852 50 1PY 0.00572 -0.03950 0.01435 -0.01011 -0.03444 51 1PZ -0.00462 0.00243 -0.09487 -0.03718 0.17971 52 17 O 1S -0.05571 -0.26182 -0.17249 0.02041 0.22708 53 1PX -0.13405 -0.17675 0.12972 0.05776 0.00492 54 1PY 0.18877 0.14536 -0.27954 -0.01299 0.07394 55 1PZ 0.02175 0.01937 0.03769 0.00465 -0.16496 56 18 H 1S 0.12789 0.19483 -0.03879 0.07555 -0.08693 57 19 H 1S -0.10373 0.16852 -0.11296 0.09995 0.15517 11 12 13 14 15 O O O O O Eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 1 1 C 1S -0.05378 0.01529 -0.08235 0.14423 0.08696 2 1PX 0.27345 0.04999 0.25889 0.05927 -0.13638 3 1PY -0.09297 -0.24802 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24 1PZ 0.98389 25 7 H 1S 0.85289 26 8 H 1S 0.85082 27 9 H 1S 0.85236 28 10 C 1S 1.09745 29 1PX 0.82950 30 1PY 0.99119 31 1PZ 1.10132 32 11 C 1S 1.13369 33 1PX 1.11262 34 1PY 1.16917 35 1PZ 1.19150 36 12 H 1S 0.84793 37 13 H 1S 0.85440 38 14 H 1S 0.80515 39 15 S 1S 1.83092 40 1PX 1.04364 41 1PY 0.76797 42 1PZ 0.78722 43 1D 0 0.08238 44 1D+1 0.10890 45 1D-1 0.10136 46 1D+2 0.02245 47 1D-2 0.03927 48 16 O 1S 1.88526 49 1PX 1.77377 50 1PY 1.70569 51 1PZ 1.32686 52 17 O 1S 1.86817 53 1PX 1.47895 54 1PY 1.52057 55 1PZ 1.70456 56 18 H 1S 0.84477 57 19 H 1S 0.80710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158012 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142163 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092770 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896936 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201277 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119034 7 H 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852894 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850818 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852357 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019467 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606978 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847934 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854405 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.805151 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784110 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691580 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572243 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844768 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.807103 Mulliken charges: 1 1 C -0.158012 2 C -0.142163 3 C -0.092770 4 C 0.103064 5 C -0.201277 6 C -0.119034 7 H 0.147106 8 H 0.149182 9 H 0.147643 10 C -0.019467 11 C -0.606978 12 H 0.152066 13 H 0.145595 14 H 0.194849 15 S 1.215890 16 O -0.691580 17 O -0.572243 18 H 0.155232 19 H 0.192897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008830 2 C 0.005480 3 C -0.092770 4 C 0.103064 5 C -0.049211 6 C 0.026562 10 C 0.282871 11 C -0.219232 15 S 1.215890 16 O -0.691580 17 O -0.572243 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4419 Y= -0.9264 Z= -2.6650 Tot= 3.1685 N-N= 3.431236939459D+02 E-N=-6.145784102365D+02 KE=-3.440772360568D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164588 -0.938731 2 O -1.103571 -1.088993 3 O -1.065817 -0.917321 4 O -1.003196 -0.996264 5 O -0.980778 -0.942760 6 O -0.920396 -0.884437 7 O -0.861071 -0.837727 8 O -0.810158 -0.726948 9 O -0.785168 -0.775381 10 O -0.706041 -0.673635 11 O -0.649435 -0.581848 12 O -0.616399 -0.549611 13 O -0.590189 -0.545460 14 O -0.587720 -0.554647 15 O -0.572354 -0.572017 16 O -0.545471 -0.494898 17 O -0.535342 -0.463328 18 O -0.526528 -0.505355 19 O -0.515154 -0.451726 20 O -0.487799 -0.437041 21 O -0.474583 -0.430452 22 O -0.468026 -0.415065 23 O -0.450903 -0.407521 24 O -0.445706 -0.378440 25 O -0.409661 -0.292059 26 O -0.396662 -0.290031 27 O -0.359013 -0.392929 28 O -0.348011 -0.387045 29 O -0.328900 -0.272192 30 V 0.004052 -0.286043 31 V 0.005499 -0.279949 32 V 0.010262 -0.112226 33 V 0.026748 -0.144383 34 V 0.049452 -0.127084 35 V 0.090081 -0.244028 36 V 0.111623 -0.130454 37 V 0.123305 -0.211525 38 V 0.137215 -0.203387 39 V 0.161653 -0.226202 40 V 0.170559 -0.208462 41 V 0.174440 -0.172414 42 V 0.178261 -0.223427 43 V 0.180074 -0.225936 44 V 0.185534 -0.201720 45 V 0.192957 -0.249400 46 V 0.200423 -0.249356 47 V 0.202212 -0.236794 48 V 0.206754 -0.196408 49 V 0.209259 -0.238104 50 V 0.210846 -0.180716 51 V 0.216926 -0.144788 52 V 0.220325 -0.229986 53 V 0.222541 -0.228577 54 V 0.226303 -0.190807 55 V 0.228722 -0.122994 56 V 0.233961 -0.106306 57 V 0.266738 -0.032243 Total kinetic energy from orbitals=-3.440772360568D+01 1|1| IMPERIAL COLLEGE-CHWS-292|FOpt|RPM6|ZDO|C8H8O2S1|CD2413|22-Feb-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,3.0800960608,0.2448870138,-0.379 6149124|C,2.007766232,1.1293166818,-0.4794889248|C,0.7299272774,0.7678 599859,-0.0167007842|C,0.5322249099,-0.5026126695,0.54930235|C,1.62233 97779,-1.3899899018,0.6442126303|C,2.8849726277,-1.0214176662,0.184466 2209|H,-0.6237555353,1.8886539286,-1.2763927731|H,4.0645051838,0.53614 02399,-0.7407658288|H,2.1624322856,2.1123223871,-0.9239566008|C,-0.367 283864,1.7819746231,-0.1997141074|C,-0.7831537691,-0.9555655881,1.0840 898972|H,1.4763975589,-2.3772714432,1.0795632633|H,3.7183958742,-1.717 7586791,0.261884395|H,-0.8103502381,-0.8060281473,2.1832247831|S,-2.20 75063568,-0.0648470621,0.3764398732|O,-2.3070967162,-0.4401644607,-1.0 3514508|O,-1.5709126854,1.4922038667,0.5101953461|H,-0.0852734877,2.77 47088435,0.211995931|H,-0.9261781356,-2.0415779522,0.9163273213||Versi on=EM64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=8.593e-009|RMSF=2.152 e-005|Dipole=0.5963557,-0.0787492,1.0918344|PG=C01 [X(C8H8O2S1)]||@ CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 22 21:48:14 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\EXERCISE 3\endoproduct-min-pm6-jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0800960608,0.2448870138,-0.3796149124 C,0,2.007766232,1.1293166818,-0.4794889248 C,0,0.7299272774,0.7678599859,-0.0167007842 C,0,0.5322249099,-0.5026126695,0.54930235 C,0,1.6223397779,-1.3899899018,0.6442126303 C,0,2.8849726277,-1.0214176662,0.1844662209 H,0,-0.6237555353,1.8886539286,-1.2763927731 H,0,4.0645051838,0.5361402399,-0.7407658288 H,0,2.1624322856,2.1123223871,-0.9239566008 C,0,-0.367283864,1.7819746231,-0.1997141074 C,0,-0.7831537691,-0.9555655881,1.0840898972 H,0,1.4763975589,-2.3772714432,1.0795632633 H,0,3.7183958742,-1.7177586791,0.261884395 H,0,-0.8103502381,-0.8060281473,2.1832247831 S,0,-2.2075063568,-0.0648470621,0.3764398732 O,0,-2.3070967162,-0.4401644607,-1.03514508 O,0,-1.5709126854,1.4922038667,0.5101953461 H,0,-0.0852734877,2.7747088435,0.211995931 H,0,-0.9261781356,-2.0415779522,0.9163273213 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3936 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4063 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5053 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4088 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4904 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3934 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1119 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.4271 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1111 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1096 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.8229 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.1082 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.464 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.6875 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7156 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.1595 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.1248 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8291 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5019 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6688 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5317 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 116.6898 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.758 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.2012 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.9296 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 117.8591 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8195 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6267 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5536 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9027 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.031 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0663 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.5175 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 114.6765 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 111.8318 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 107.8556 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 109.3669 calculate D2E/DX2 analytically ! ! A24 A(17,10,18) 102.1901 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 109.6398 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 113.6912 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 110.9417 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 107.43 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 106.1929 calculate D2E/DX2 analytically ! ! A30 A(15,11,19) 108.6174 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 107.5889 calculate D2E/DX2 analytically ! ! A32 A(11,15,17) 97.1995 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.7938 calculate D2E/DX2 analytically ! ! A34 A(10,17,15) 117.7811 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.1879 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.6832 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.9655 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1634 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0917 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7882 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.9383 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0585 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.2049 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.6186 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.666 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.2523 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.1249 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.9462 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.4202 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.7585 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 69.6385 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) -168.2053 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -52.4586 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -108.7014 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) 13.4548 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 129.2015 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0316 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8574 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -178.9127 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 1.2615 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -97.1184 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 23.14 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 145.9059 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 81.7178 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -158.0237 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -35.2578 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0145 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.8653 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.8404 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.0394 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,15) -48.6035 calculate D2E/DX2 analytically ! ! D38 D(7,10,17,15) 74.9862 calculate D2E/DX2 analytically ! ! D39 D(18,10,17,15) -169.7983 calculate D2E/DX2 analytically ! ! D40 D(4,11,15,16) 67.8273 calculate D2E/DX2 analytically ! ! D41 D(4,11,15,17) -45.6329 calculate D2E/DX2 analytically ! ! D42 D(14,11,15,16) -170.6752 calculate D2E/DX2 analytically ! ! D43 D(14,11,15,17) 75.8647 calculate D2E/DX2 analytically ! ! D44 D(19,11,15,16) -56.2065 calculate D2E/DX2 analytically ! ! D45 D(19,11,15,17) -169.6666 calculate D2E/DX2 analytically ! ! D46 D(11,15,17,10) 61.0335 calculate D2E/DX2 analytically ! ! D47 D(16,15,17,10) -50.6313 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 3.080096 0.244887 -0.379615 2 6 0 2.007766 1.129317 -0.479489 3 6 0 0.729927 0.767860 -0.016701 4 6 0 0.532225 -0.502613 0.549302 5 6 0 1.622340 -1.389990 0.644213 6 6 0 2.884973 -1.021418 0.184466 7 1 0 -0.623756 1.888654 -1.276393 8 1 0 4.064505 0.536140 -0.740766 9 1 0 2.162432 2.112322 -0.923957 10 6 0 -0.367284 1.781975 -0.199714 11 6 0 -0.783154 -0.955566 1.084090 12 1 0 1.476398 -2.377271 1.079563 13 1 0 3.718396 -1.717759 0.261884 14 1 0 -0.810350 -0.806028 2.183225 15 16 0 -2.207506 -0.064847 0.376440 16 8 0 -2.307097 -0.440164 -1.035145 17 8 0 -1.570913 1.492204 0.510195 18 1 0 -0.085273 2.774709 0.211996 19 1 0 -0.926178 -2.041578 0.916327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393586 0.000000 3 C 2.434851 1.406306 0.000000 4 C 2.813057 2.428750 1.404830 0.000000 5 C 2.417871 2.785348 2.426834 1.408828 0.000000 6 C 1.399924 2.415778 2.808238 2.436737 1.393361 7 H 4.150265 2.852465 2.162281 3.222981 4.413975 8 H 1.088265 2.156455 3.420142 3.901319 3.404749 9 H 2.150751 1.089850 2.163969 3.415546 3.875183 10 C 3.778813 2.478931 1.505256 2.566998 3.838251 11 C 4.302118 3.818474 2.543885 1.490431 2.483670 12 H 3.402465 3.874165 3.413336 2.164944 1.088832 13 H 2.161233 3.403194 3.897031 3.422115 2.155704 14 H 4.775787 4.333288 3.112756 2.136416 2.937269 15 S 5.350355 4.463985 3.078389 2.779865 4.061456 16 O 5.469996 4.624940 3.423458 3.252095 4.377543 17 O 4.896881 3.730698 2.469040 2.898967 4.303703 18 H 4.095066 2.750688 2.178141 3.352002 4.521888 19 H 4.791411 4.539923 3.392074 2.151758 2.644533 6 7 8 9 10 6 C 0.000000 7 H 4.786836 0.000000 8 H 2.161790 4.908765 0.000000 9 H 3.401616 2.817283 2.477053 0.000000 10 C 4.310890 1.111933 4.635256 2.652003 0.000000 11 C 3.777408 3.699577 5.390277 4.703261 3.052086 12 H 2.150261 5.306533 4.301147 4.963989 4.725996 13 H 1.088797 5.850366 2.491016 4.300786 5.399443 14 H 4.206761 4.389201 5.840835 5.196997 3.545767 15 S 5.185096 3.009367 6.399020 5.052471 2.670042 16 O 5.364969 2.883615 6.452685 5.148227 3.065733 17 O 5.126335 2.060625 5.851230 4.047123 1.427116 18 H 4.820134 1.813934 4.810365 2.604098 1.111106 19 H 4.012632 4.510677 5.856407 5.493728 4.022122 11 12 13 14 15 11 C 0.000000 12 H 2.669614 0.000000 13 H 4.639063 2.475906 0.000000 14 H 1.109594 2.985982 5.003233 0.000000 15 S 1.822890 4.406000 6.153175 2.401222 0.000000 16 O 2.660676 4.747547 6.294529 3.568194 1.464020 17 O 2.634672 4.958137 6.192116 2.942678 1.687468 18 H 3.893910 5.452925 5.886650 4.151284 3.548801 19 H 1.108162 2.431400 4.701619 1.773423 2.416763 16 17 18 19 16 O 0.000000 17 O 2.581490 0.000000 18 H 4.102105 1.985161 0.000000 19 H 2.877448 3.615002 4.939618 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 -3.059450 0.528706 0.272346 2 6 0 -1.917709 1.319830 0.159954 3 6 0 -0.662661 0.741141 -0.100179 4 6 0 -0.559167 -0.652459 -0.244109 5 6 0 -1.719026 -1.443554 -0.127093 6 6 0 -2.958220 -0.860160 0.128842 7 1 0 0.744347 2.090345 0.835469 8 1 0 -4.025328 0.988076 0.473288 9 1 0 -1.999675 2.400224 0.277440 10 6 0 0.512610 1.678949 -0.171232 11 6 0 0.727492 -1.342774 -0.543038 12 1 0 -1.646397 -2.524579 -0.235097 13 1 0 -3.846376 -1.483466 0.219093 14 1 0 0.801218 -1.538699 -1.632706 15 16 0 2.201710 -0.385885 -0.059332 16 8 0 2.225004 -0.318155 1.402934 17 8 0 1.707568 1.098262 -0.692325 18 1 0 0.330878 2.516325 -0.878574 19 1 0 0.770167 -2.333008 -0.047418 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488180 0.7369383 0.6156342 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.781522383324 0.999109303554 0.514658810161 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.623944520277 2.494117399836 0.302269913522 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 -1.252247503009 1.400552842866 -0.189310411987 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.056672299339 -1.232968633241 -0.461298786245 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.248487599028 -2.727922222321 -0.240171351382 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.590224795825 -1.625466172631 0.243476861731 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.406612546506 3.950179345127 1.578807028697 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.606768207133 1.867192508393 0.894384846242 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.778838790150 4.535766762353 0.524286143041 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 0.968691895002 3.172754597978 -0.323581865551 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 1.374760818082 -2.537475207449 -1.026193455613 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.111239433547 -4.770762893820 -0.444268588743 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.268597482666 -2.803345290874 0.414026524126 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 1.514082416246 -2.907720109634 -3.085367617144 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 4.160629648889 -0.729216316800 -0.112121647122 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 4.204649121384 -0.601225207369 2.651161692289 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 3.226835784834 2.075415185220 -1.308305390311 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 0.625268305715 4.755165033234 -1.660263524644 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 1.455405339370 -4.408745560334 -0.089607161263 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 343.1236939459 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\EXERCISE 3\endoproduct-min-pm6-jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082063166E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9977 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=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.79D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16459 -1.10357 -1.06582 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46803 -0.45090 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21085 0.21693 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22872 0.23396 0.26674 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10357 -1.06582 -1.00320 -0.98078 1 1 C 1S 0.02333 0.33002 -0.15136 -0.27942 0.21815 2 1PX 0.01520 0.11703 -0.02937 -0.05482 -0.04730 3 1PY -0.00478 -0.05083 0.03496 -0.03725 -0.14182 4 1PZ -0.00272 -0.02396 0.00790 0.00547 -0.00563 5 2 C 1S 0.04280 0.35050 -0.06844 -0.31485 -0.17530 6 1PX 0.02222 0.02264 0.05805 0.03071 -0.18251 7 1PY -0.01753 -0.12443 0.04705 0.02037 -0.03975 8 1PZ -0.00426 -0.01581 -0.00583 -0.00340 0.02527 9 3 C 1S 0.13480 0.37695 0.08391 -0.08714 -0.40046 10 1PX 0.04686 -0.08876 0.12518 0.08308 -0.03689 11 1PY -0.02768 -0.06023 0.06364 -0.18453 -0.07270 12 1PZ -0.00421 0.00775 -0.01766 -0.03346 -0.00508 13 4 C 1S 0.15953 0.36007 -0.04326 0.37756 -0.14110 14 1PX 0.05298 -0.10719 0.06752 0.08012 -0.09554 15 1PY 0.01736 0.05702 0.05008 -0.14393 -0.13097 16 1PZ 0.00122 0.01813 -0.01157 -0.03326 0.00312 17 5 C 1S 0.05639 0.33993 -0.14654 0.22388 0.23065 18 1PX 0.02785 -0.00073 0.02544 0.14500 -0.14620 19 1PY 0.02135 0.12817 -0.03649 -0.00817 0.01162 20 1PZ -0.00119 0.01069 -0.00839 -0.02596 0.02452 21 6 C 1S 0.02550 0.32916 -0.16873 -0.08311 0.39496 22 1PX 0.01645 0.10608 -0.03763 0.05663 0.02484 23 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01217 24 1PZ -0.00192 -0.01118 0.00359 -0.01930 -0.00331 25 7 H 1S 0.06373 0.05318 0.13148 -0.08096 -0.11100 26 8 H 1S 0.00438 0.09409 -0.04933 -0.11147 0.08983 27 9 H 1S 0.01293 0.10545 -0.00931 -0.13634 -0.09348 28 10 C 1S 0.15983 0.14886 0.36714 -0.17337 -0.25606 29 1PX 0.05354 -0.05722 0.13871 0.00995 0.20527 30 1PY -0.07906 -0.04145 -0.08330 -0.02402 -0.00152 31 1PZ -0.00714 -0.00311 -0.06328 -0.00163 -0.04571 32 11 C 1S 0.22078 0.08680 -0.01499 0.45342 -0.10451 33 1PX 0.04334 -0.08734 -0.00319 -0.09112 0.03329 34 1PY 0.07362 0.02218 0.02648 0.01804 -0.02466 35 1PZ 0.04481 -0.00093 -0.02279 0.00231 -0.01043 36 12 H 1S 0.01987 0.09969 -0.04913 0.11594 0.09273 37 13 H 1S 0.00508 0.09404 -0.05571 -0.03073 0.16654 38 14 H 1S 0.07418 0.03834 0.00242 0.19830 -0.03803 39 15 S 1S 0.57488 -0.13889 -0.09919 0.05087 0.06381 40 1PX -0.13586 -0.02081 -0.06347 -0.10846 0.00648 41 1PY 0.07380 -0.00684 0.12794 -0.07547 0.11852 42 1PZ 0.20559 -0.10462 -0.20839 -0.14424 -0.06388 43 1D 0 0.05186 -0.02764 -0.05176 -0.03489 -0.00940 44 1D+1 0.01469 -0.00181 0.00190 0.00673 0.00254 45 1D-1 -0.00291 0.00009 -0.01010 -0.00020 -0.01586 46 1D+2 -0.00665 0.00362 -0.00977 0.00605 -0.01814 47 1D-2 -0.00047 -0.00047 -0.01509 0.01484 -0.01172 48 16 O 1S 0.47691 -0.21008 -0.35815 -0.24805 -0.06451 49 1PX -0.03149 -0.00184 -0.00816 -0.01973 0.00555 50 1PY -0.00279 0.00500 0.03229 -0.01372 0.02036 51 1PZ -0.27574 0.09664 0.13303 0.05798 0.00455 52 17 O 1S 0.31764 0.03101 0.63196 -0.07074 0.41986 53 1PX -0.04866 -0.05267 -0.17326 0.04222 0.06525 54 1PY -0.10233 0.02504 0.02522 -0.06977 -0.07052 55 1PZ 0.11095 -0.00211 0.09465 -0.03231 0.02652 56 18 H 1S 0.04354 0.05947 0.13822 -0.08629 -0.11708 57 19 H 1S 0.08060 0.03207 -0.02511 0.19627 -0.03722 6 7 8 9 10 O O O O O Eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70604 1 1 C 1S -0.30405 0.20388 -0.19999 -0.18956 -0.19936 2 1PX -0.04540 -0.12798 -0.01358 0.14635 0.07436 3 1PY -0.14217 -0.12148 -0.18578 0.18241 -0.14811 4 1PZ -0.00552 0.00975 -0.01328 -0.00667 -0.03113 5 2 C 1S -0.30929 -0.14326 -0.11100 0.32576 0.10956 6 1PX 0.13417 -0.09432 0.22512 0.03826 0.24275 7 1PY 0.01745 0.04458 -0.01657 0.17713 0.00782 8 1PZ -0.01982 0.02019 -0.03311 0.01076 -0.05332 9 3 C 1S 0.03939 -0.16120 0.23354 -0.15099 0.17308 10 1PX 0.12418 0.18617 0.04458 -0.16048 -0.14668 11 1PY -0.01208 0.16722 0.06149 0.30388 0.07641 12 1PZ -0.02033 -0.01276 0.01566 0.05690 -0.00946 13 4 C 1S 0.09534 -0.20255 -0.15156 -0.24703 -0.13560 14 1PX -0.15680 0.17945 -0.01736 -0.10862 0.12456 15 1PY -0.02401 -0.10227 0.20923 -0.26025 0.11072 16 1PZ 0.02591 -0.03974 0.03571 -0.00276 -0.04636 17 5 C 1S 0.35181 -0.09061 -0.01114 0.33025 -0.15381 18 1PX -0.04390 -0.14613 -0.23184 -0.05530 -0.21923 19 1PY 0.00385 -0.06533 0.01940 -0.17906 -0.00438 20 1PZ 0.00775 0.01800 0.04308 -0.00653 0.02357 21 6 C 1S 0.15408 0.27753 0.24146 -0.07824 0.20996 22 1PX 0.10784 -0.12863 -0.00814 0.17036 -0.08507 23 1PY -0.17455 0.04806 -0.11570 -0.22938 -0.11943 24 1PZ -0.03360 0.02525 -0.00836 -0.04839 -0.00198 25 7 H 1S 0.11728 0.17863 0.01139 0.06191 -0.18261 26 8 H 1S -0.14872 0.12886 -0.12966 -0.11676 -0.17514 27 9 H 1S -0.13636 -0.03102 -0.07234 0.25042 0.03919 28 10 C 1S 0.26711 0.36168 0.00270 0.05394 -0.19460 29 1PX 0.02462 -0.00777 -0.20657 -0.02026 -0.03705 30 1PY 0.02918 0.09684 -0.06651 0.12563 -0.10102 31 1PZ -0.01281 0.00912 0.09362 0.02364 -0.12229 32 11 C 1S -0.26766 0.31422 -0.13778 0.06767 0.23355 33 1PX -0.10373 0.08409 0.19904 0.10284 0.03270 34 1PY -0.01930 -0.06455 0.11167 -0.13229 -0.14145 35 1PZ 0.02038 -0.02003 0.01181 -0.01810 -0.11066 36 12 H 1S 0.15438 -0.00733 -0.02919 0.25347 -0.07620 37 13 H 1S 0.07435 0.17061 0.14998 -0.04161 0.18232 38 14 H 1S -0.13196 0.16031 -0.07213 0.05889 0.19159 39 15 S 1S -0.23118 0.01716 0.36664 0.12662 -0.27002 40 1PX 0.10940 -0.07919 -0.05868 0.00424 -0.01588 41 1PY 0.01018 -0.18420 0.05593 -0.02317 -0.07838 42 1PZ 0.17818 -0.00174 -0.13375 -0.03989 -0.01462 43 1D 0 0.03622 -0.00862 -0.02630 -0.00559 0.00675 44 1D+1 -0.01158 0.00262 0.00681 0.00200 0.00783 45 1D-1 0.01087 0.02524 -0.01423 -0.00083 -0.00016 46 1D+2 0.00788 0.02104 -0.01237 -0.00873 0.00271 47 1D-2 -0.01018 0.02357 -0.00515 0.00659 0.01475 48 16 O 1S 0.29073 -0.06048 -0.34087 -0.09744 0.30249 49 1PX 0.02055 -0.02327 -0.01833 0.00440 0.00852 50 1PY 0.00572 -0.03950 0.01435 -0.01011 -0.03444 51 1PZ -0.00462 0.00243 -0.09487 -0.03718 0.17971 52 17 O 1S -0.05571 -0.26182 -0.17249 0.02041 0.22708 53 1PX -0.13405 -0.17675 0.12972 0.05776 0.00492 54 1PY 0.18877 0.14536 -0.27954 -0.01299 0.07394 55 1PZ 0.02175 0.01937 0.03769 0.00465 -0.16496 56 18 H 1S 0.12789 0.19483 -0.03879 0.07555 -0.08693 57 19 H 1S -0.10373 0.16852 -0.11296 0.09995 0.15517 11 12 13 14 15 O O O O O Eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 1 1 C 1S -0.05378 0.01529 -0.08235 0.14423 0.08696 2 1PX 0.27345 0.04999 0.25889 0.05927 -0.13638 3 1PY -0.09297 -0.24802 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0.00000 0.00000 41 42 43 44 45 41 1PY 0.76797 42 1PZ 0.00000 0.78722 43 1D 0 0.00000 0.00000 0.08238 44 1D+1 0.00000 0.00000 0.00000 0.10890 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10136 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.02245 47 1D-2 0.00000 0.03927 48 16 O 1S 0.00000 0.00000 1.88526 49 1PX 0.00000 0.00000 0.00000 1.77377 50 1PY 0.00000 0.00000 0.00000 0.00000 1.70569 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.32686 52 17 O 1S 0.00000 1.86817 53 1PX 0.00000 0.00000 1.47895 54 1PY 0.00000 0.00000 0.00000 1.52057 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.70456 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 0.84477 57 19 H 1S 0.00000 0.80710 Gross orbital populations: 1 1 1 C 1S 1.10439 2 1PX 1.04546 3 1PY 0.99290 4 1PZ 1.01526 5 2 C 1S 1.10519 6 1PX 0.97016 7 1PY 1.06470 8 1PZ 1.00211 9 3 C 1S 1.10259 10 1PX 0.97857 11 1PY 0.98096 12 1PZ 1.03064 13 4 C 1S 1.07824 14 1PX 0.91969 15 1PY 0.93783 16 1PZ 0.96117 17 5 C 1S 1.10919 18 1PX 0.98328 19 1PY 1.07184 20 1PZ 1.03696 21 6 C 1S 1.10460 22 1PX 1.02899 23 1PY 1.00156 24 1PZ 0.98389 25 7 H 1S 0.85289 26 8 H 1S 0.85082 27 9 H 1S 0.85236 28 10 C 1S 1.09745 29 1PX 0.82950 30 1PY 0.99119 31 1PZ 1.10132 32 11 C 1S 1.13369 33 1PX 1.11262 34 1PY 1.16917 35 1PZ 1.19150 36 12 H 1S 0.84793 37 13 H 1S 0.85440 38 14 H 1S 0.80515 39 15 S 1S 1.83092 40 1PX 1.04364 41 1PY 0.76797 42 1PZ 0.78722 43 1D 0 0.08238 44 1D+1 0.10890 45 1D-1 0.10136 46 1D+2 0.02245 47 1D-2 0.03927 48 16 O 1S 1.88526 49 1PX 1.77377 50 1PY 1.70569 51 1PZ 1.32686 52 17 O 1S 1.86817 53 1PX 1.47895 54 1PY 1.52057 55 1PZ 1.70456 56 18 H 1S 0.84477 57 19 H 1S 0.80710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158012 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142163 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092770 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896936 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201277 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119034 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852894 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850818 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852357 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019467 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606978 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847934 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854405 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.805151 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784110 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691580 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572243 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844768 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.807103 Mulliken charges: 1 1 C -0.158012 2 C -0.142163 3 C -0.092770 4 C 0.103064 5 C -0.201277 6 C -0.119034 7 H 0.147106 8 H 0.149182 9 H 0.147643 10 C -0.019467 11 C -0.606978 12 H 0.152066 13 H 0.145595 14 H 0.194849 15 S 1.215890 16 O -0.691580 17 O -0.572243 18 H 0.155232 19 H 0.192897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008830 2 C 0.005480 3 C -0.092770 4 C 0.103064 5 C -0.049211 6 C 0.026562 10 C 0.282871 11 C -0.219232 15 S 1.215890 16 O -0.691580 17 O -0.572243 APT charges: 1 1 C -0.241833 2 C -0.124428 3 C -0.109764 4 C 0.192382 5 C -0.242750 6 C -0.133479 7 H 0.113389 8 H 0.188373 9 H 0.170479 10 C 0.083833 11 C -0.813869 12 H 0.178505 13 H 0.180702 14 H 0.200803 15 S 1.564281 16 O -0.775149 17 O -0.781081 18 H 0.131747 19 H 0.217873 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053461 2 C 0.046050 3 C -0.109764 4 C 0.192382 5 C -0.064245 6 C 0.047223 10 C 0.328970 11 C -0.395192 15 S 1.564281 16 O -0.775149 17 O -0.781081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4419 Y= -0.9264 Z= -2.6650 Tot= 3.1685 N-N= 3.431236939459D+02 E-N=-6.145784102548D+02 KE=-3.440772360571D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164588 -0.938731 2 O -1.103571 -1.088993 3 O -1.065817 -0.917321 4 O -1.003196 -0.996264 5 O -0.980778 -0.942760 6 O -0.920396 -0.884437 7 O -0.861071 -0.837727 8 O -0.810158 -0.726948 9 O -0.785168 -0.775381 10 O -0.706041 -0.673635 11 O -0.649435 -0.581848 12 O -0.616399 -0.549611 13 O -0.590189 -0.545460 14 O -0.587720 -0.554647 15 O -0.572354 -0.572017 16 O -0.545471 -0.494898 17 O -0.535342 -0.463328 18 O -0.526528 -0.505355 19 O -0.515154 -0.451726 20 O -0.487799 -0.437041 21 O -0.474583 -0.430452 22 O -0.468026 -0.415065 23 O -0.450903 -0.407521 24 O -0.445706 -0.378440 25 O -0.409661 -0.292059 26 O -0.396662 -0.290031 27 O -0.359013 -0.392929 28 O -0.348011 -0.387045 29 O -0.328900 -0.272192 30 V 0.004052 -0.286043 31 V 0.005499 -0.279949 32 V 0.010262 -0.112226 33 V 0.026748 -0.144383 34 V 0.049452 -0.127084 35 V 0.090081 -0.244028 36 V 0.111623 -0.130454 37 V 0.123305 -0.211525 38 V 0.137215 -0.203387 39 V 0.161653 -0.226202 40 V 0.170559 -0.208462 41 V 0.174440 -0.172414 42 V 0.178261 -0.223427 43 V 0.180074 -0.225936 44 V 0.185534 -0.201720 45 V 0.192957 -0.249400 46 V 0.200423 -0.249356 47 V 0.202212 -0.236793 48 V 0.206754 -0.196408 49 V 0.209259 -0.238104 50 V 0.210846 -0.180716 51 V 0.216926 -0.144788 52 V 0.220325 -0.229986 53 V 0.222541 -0.228577 54 V 0.226303 -0.190807 55 V 0.228722 -0.122994 56 V 0.233961 -0.106306 57 V 0.266738 -0.032243 Total kinetic energy from orbitals=-3.440772360571D+01 Exact polarizability: 119.839 0.605 102.521 -1.175 0.688 50.099 Approx polarizability: 87.921 -0.831 93.840 -2.994 0.623 44.302 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 --- -0.4857 -0.0875 -0.0838 1.1435 1.4912 2.8035 Low frequencies --- 28.0170 97.2954 141.4024 Diagonal vibrational polarizability: 183.5193489 48.6966048 58.6373389 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 -- 28.0166 97.2954 141.4024 Red. masses -- 4.1170 5.3575 2.9730 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6989 9.0534 11.4231 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.14 0.06 0.00 0.14 0.02 0.01 -0.09 2 6 0.04 -0.01 0.03 0.09 -0.03 0.24 0.02 0.01 -0.09 3 6 0.02 0.01 -0.09 0.05 -0.04 0.08 0.03 -0.01 0.02 4 6 0.03 0.01 -0.09 0.01 -0.03 -0.05 0.03 -0.01 0.03 5 6 0.05 -0.01 0.02 -0.04 0.01 -0.22 0.04 -0.02 0.11 6 6 0.07 -0.03 0.13 -0.01 0.02 -0.14 0.04 0.00 0.07 7 1 -0.09 0.24 -0.26 0.20 -0.10 -0.02 0.17 -0.39 0.34 8 1 0.07 -0.04 0.22 0.09 0.00 0.27 0.00 0.02 -0.19 9 1 0.03 -0.01 0.03 0.14 -0.05 0.42 0.01 0.02 -0.18 10 6 0.00 0.04 -0.19 0.06 -0.05 -0.01 0.08 -0.05 0.22 11 6 0.02 0.06 -0.21 0.01 -0.07 0.06 0.01 0.01 -0.11 12 1 0.06 -0.01 0.02 -0.09 0.02 -0.41 0.05 -0.03 0.21 13 1 0.09 -0.04 0.22 -0.05 0.05 -0.29 0.05 -0.01 0.14 14 1 0.07 0.31 -0.25 0.07 -0.17 0.08 -0.04 0.16 -0.14 15 16 -0.03 0.00 0.08 -0.01 -0.02 0.03 -0.01 -0.02 -0.03 16 8 -0.25 -0.06 0.08 -0.14 0.29 0.03 -0.18 0.11 -0.03 17 8 0.08 0.01 0.02 -0.03 -0.10 -0.19 -0.02 -0.01 -0.06 18 1 0.01 -0.11 -0.37 0.00 -0.03 0.04 0.10 0.19 0.50 19 1 0.01 -0.05 -0.43 -0.02 -0.02 0.16 0.03 -0.06 -0.25 4 5 6 A A A Frequencies -- 225.5632 254.8552 294.4230 Red. masses -- 3.1012 3.3821 7.3337 Frc consts -- 0.0930 0.1294 0.3746 IR Inten -- 5.3657 3.3198 19.5669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.15 -0.06 -0.01 -0.01 -0.02 -0.07 0.02 2 6 0.03 -0.01 0.16 -0.06 0.01 0.01 -0.12 0.07 -0.01 3 6 0.04 -0.01 0.18 -0.06 0.02 0.00 -0.06 0.19 0.02 4 6 0.03 -0.01 0.18 -0.05 0.02 -0.02 0.08 0.19 0.01 5 6 0.04 -0.02 0.16 -0.03 0.01 0.00 0.16 0.08 -0.05 6 6 -0.01 0.01 -0.16 -0.04 0.00 0.00 0.11 -0.06 0.00 7 1 0.05 0.27 -0.20 0.03 -0.06 -0.02 0.29 -0.16 0.05 8 1 -0.06 0.02 -0.38 -0.07 -0.01 -0.03 -0.07 -0.19 0.06 9 1 0.04 -0.03 0.28 -0.07 0.01 0.02 -0.24 0.06 -0.05 10 6 -0.01 0.03 -0.08 0.00 -0.06 -0.01 0.03 0.07 0.02 11 6 0.00 0.03 -0.04 -0.02 0.12 -0.16 0.04 0.08 0.09 12 1 0.07 -0.03 0.28 -0.02 0.01 0.00 0.27 0.09 -0.12 13 1 -0.05 0.03 -0.38 -0.04 -0.02 0.00 0.19 -0.16 0.01 14 1 -0.11 0.22 -0.09 0.03 0.61 -0.26 0.04 -0.01 0.10 15 16 0.00 0.01 -0.02 0.04 -0.07 0.08 0.03 0.03 0.07 16 8 -0.06 -0.05 -0.02 0.22 0.13 0.06 -0.03 -0.28 0.09 17 8 -0.01 -0.01 -0.05 -0.03 -0.11 -0.03 -0.23 -0.18 -0.32 18 1 -0.11 -0.15 -0.27 0.04 -0.05 -0.02 0.08 0.23 0.21 19 1 0.07 -0.05 -0.22 -0.05 -0.08 -0.61 -0.06 0.11 0.17 7 8 9 A A A Frequencies -- 338.9956 393.0285 410.0981 Red. masses -- 5.8862 9.0064 2.4852 Frc consts -- 0.3985 0.8197 0.2463 IR Inten -- 20.3517 26.3214 12.1269 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 0.01 0.20 0.05 -0.11 0.03 0.00 0.03 2 6 0.11 -0.02 -0.02 0.20 0.03 0.02 0.00 0.01 -0.15 3 6 0.01 -0.21 -0.03 0.12 -0.04 0.00 0.05 -0.03 0.20 4 6 -0.03 -0.22 -0.02 0.09 -0.05 -0.13 0.03 -0.03 0.18 5 6 -0.15 -0.05 0.01 0.13 -0.05 0.00 -0.02 0.00 -0.16 6 6 -0.09 0.14 0.02 0.19 0.04 0.02 0.02 0.00 0.06 7 1 -0.04 -0.26 0.07 -0.09 0.24 0.01 0.05 0.26 -0.12 8 1 0.08 0.26 0.02 0.18 0.07 -0.24 0.03 0.01 0.05 9 1 0.28 -0.01 -0.05 0.25 0.03 0.11 -0.06 0.05 -0.54 10 6 -0.07 -0.13 0.01 -0.09 0.17 0.05 -0.01 0.03 0.00 11 6 0.10 0.00 -0.05 -0.02 -0.20 -0.10 0.00 0.00 0.00 12 1 -0.32 -0.06 0.03 0.10 -0.06 0.08 -0.09 0.04 -0.55 13 1 -0.16 0.24 0.04 0.17 0.08 0.13 0.02 0.00 0.12 14 1 0.18 0.19 -0.08 0.12 -0.14 -0.10 -0.11 0.19 -0.05 15 16 0.07 0.19 0.06 -0.31 -0.01 0.07 -0.01 0.00 -0.01 16 8 0.02 -0.16 0.08 0.22 0.02 0.04 -0.01 0.00 -0.01 17 8 -0.10 0.02 -0.16 -0.25 0.01 0.01 -0.02 0.00 0.00 18 1 -0.20 -0.02 0.18 -0.16 0.14 0.03 -0.12 -0.14 -0.17 19 1 0.26 -0.04 -0.18 -0.07 -0.24 -0.19 0.06 -0.08 -0.18 10 11 12 A A A Frequencies -- 437.0747 454.8391 568.7214 Red. masses -- 6.2544 2.6996 6.2559 Frc consts -- 0.7040 0.3291 1.1922 IR Inten -- 21.6949 1.4218 1.5884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.14 -0.07 0.05 0.02 0.19 0.25 0.03 -0.08 2 6 -0.07 0.07 0.06 -0.01 0.04 -0.09 0.04 0.29 0.06 3 6 -0.11 -0.05 0.06 -0.04 0.00 -0.12 -0.14 -0.01 -0.03 4 6 0.14 -0.02 -0.12 0.06 -0.02 0.12 -0.18 0.00 0.05 5 6 0.08 0.10 -0.03 0.06 -0.01 0.08 0.03 -0.31 -0.07 6 6 0.11 0.14 0.08 0.02 0.05 -0.19 0.22 -0.02 0.00 7 1 -0.28 0.24 -0.08 -0.14 -0.09 0.07 -0.14 -0.18 0.01 8 1 -0.15 0.09 -0.24 0.10 -0.04 0.56 0.14 -0.14 -0.14 9 1 0.05 0.07 0.13 0.00 0.06 -0.23 0.06 0.26 0.17 10 6 -0.21 -0.03 0.02 -0.06 0.01 0.00 -0.08 -0.16 -0.02 11 6 0.16 -0.11 -0.05 0.03 -0.03 0.00 -0.10 0.21 0.10 12 1 -0.02 0.09 -0.02 0.04 -0.02 0.19 0.05 -0.28 -0.11 13 1 0.17 0.06 0.25 -0.04 0.08 -0.57 0.09 0.17 0.13 14 1 0.19 -0.27 -0.01 -0.06 0.13 -0.04 -0.16 0.22 0.09 15 16 0.16 -0.06 -0.04 0.00 -0.02 -0.01 0.01 0.01 -0.03 16 8 -0.09 0.07 -0.04 -0.01 0.01 -0.02 -0.03 0.00 -0.03 17 8 -0.22 -0.13 0.17 -0.07 -0.01 0.05 -0.01 -0.06 0.06 18 1 -0.16 -0.22 -0.25 0.02 0.08 0.07 -0.02 -0.15 -0.03 19 1 0.08 -0.04 0.09 0.07 -0.10 -0.16 -0.06 0.21 0.12 13 14 15 A A A Frequencies -- 613.8735 639.1900 663.1297 Red. masses -- 6.2098 3.4254 5.8107 Frc consts -- 1.3788 0.8246 1.5055 IR Inten -- 36.0283 26.4011 68.1150 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.10 -0.02 -0.01 0.00 0.08 -0.05 -0.02 -0.05 2 6 0.18 -0.07 -0.07 -0.05 0.05 -0.07 0.02 -0.07 0.05 3 6 0.17 0.06 -0.02 0.00 -0.02 0.22 0.01 0.04 -0.19 4 6 -0.14 0.03 -0.09 -0.03 0.03 -0.19 0.08 0.00 0.19 5 6 -0.15 -0.04 0.05 0.03 -0.01 0.08 0.02 0.10 -0.06 6 6 -0.20 -0.12 -0.01 0.02 0.01 -0.08 -0.02 0.00 0.06 7 1 0.03 0.48 -0.05 0.19 0.14 -0.10 0.03 -0.23 0.06 8 1 0.30 0.09 0.10 -0.02 -0.06 0.20 -0.04 0.04 -0.13 9 1 0.07 -0.08 -0.04 -0.10 0.07 -0.39 0.05 -0.09 0.32 10 6 0.03 0.24 0.07 0.06 -0.12 0.04 0.08 -0.08 -0.03 11 6 -0.08 0.08 0.01 -0.03 0.00 -0.10 0.01 -0.03 0.02 12 1 -0.02 -0.05 0.24 0.09 -0.04 0.36 -0.01 0.12 -0.34 13 1 -0.28 0.02 0.01 0.00 0.01 -0.22 0.05 -0.09 0.12 14 1 -0.05 0.06 0.02 0.11 -0.34 0.00 -0.12 0.21 -0.04 15 16 0.13 0.02 -0.02 -0.05 0.10 -0.01 -0.09 0.18 -0.05 16 8 -0.05 0.02 -0.02 0.02 0.01 0.00 0.00 0.01 -0.05 17 8 -0.21 -0.17 0.10 0.07 -0.14 0.04 0.03 -0.32 0.17 18 1 0.13 0.07 -0.18 0.00 -0.32 -0.19 0.46 -0.01 -0.02 19 1 -0.12 0.12 0.07 -0.05 0.15 0.23 0.17 -0.11 -0.20 16 17 18 A A A Frequencies -- 746.9976 792.7644 828.0660 Red. masses -- 4.9321 1.2670 4.6019 Frc consts -- 1.6215 0.4691 1.8592 IR Inten -- 22.7619 47.7855 13.0789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.01 0.03 -0.01 0.05 0.23 -0.11 -0.08 2 6 0.06 -0.16 -0.05 0.03 -0.02 0.04 0.06 0.11 -0.02 3 6 0.06 -0.08 0.02 0.00 -0.01 -0.02 -0.03 -0.02 0.03 4 6 0.03 -0.01 -0.08 0.01 0.01 -0.01 0.10 0.10 0.04 5 6 0.03 0.05 -0.01 0.00 0.02 0.05 -0.02 0.28 0.01 6 6 0.00 0.06 -0.02 -0.01 -0.02 0.06 -0.19 -0.15 -0.01 7 1 -0.02 0.06 -0.03 -0.07 -0.13 0.04 -0.18 -0.24 0.01 8 1 0.03 0.13 0.18 -0.05 0.07 -0.53 0.31 -0.02 0.25 9 1 0.17 -0.15 0.03 -0.03 0.02 -0.36 0.01 0.08 0.17 10 6 -0.01 -0.06 0.02 -0.02 -0.02 -0.03 -0.12 -0.24 -0.03 11 6 0.21 0.38 0.19 0.02 0.06 -0.04 0.03 0.00 -0.05 12 1 0.03 0.03 0.27 -0.05 0.06 -0.39 0.22 0.27 0.09 13 1 0.07 -0.02 0.15 -0.11 0.04 -0.52 -0.11 -0.16 0.28 14 1 0.31 0.39 0.14 0.03 -0.16 0.01 -0.03 -0.14 -0.02 15 16 -0.12 -0.08 -0.04 -0.01 -0.01 0.00 -0.02 -0.01 0.01 16 8 -0.02 -0.01 -0.06 0.00 0.00 0.01 0.01 0.00 0.01 17 8 -0.03 -0.03 0.02 -0.01 0.00 0.01 -0.02 0.06 0.00 18 1 -0.11 -0.15 -0.07 0.03 0.06 0.06 -0.26 -0.22 0.01 19 1 0.22 0.32 0.15 0.01 0.15 0.17 -0.02 0.04 0.07 19 20 21 A A A Frequencies -- 854.8626 873.4641 897.5149 Red. masses -- 1.9681 2.7178 1.4063 Frc consts -- 0.8474 1.2217 0.6674 IR Inten -- 41.3099 16.6341 10.1546 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.04 0.01 -0.02 -0.04 0.00 0.00 -0.03 2 6 -0.02 0.10 0.05 -0.06 0.15 -0.02 -0.02 0.01 -0.09 3 6 -0.04 0.03 0.02 -0.06 0.05 0.01 0.00 0.00 0.00 4 6 0.00 -0.02 -0.09 0.02 -0.09 0.05 -0.01 0.01 -0.05 5 6 -0.03 0.01 -0.02 -0.06 -0.09 0.04 0.02 0.01 0.09 6 6 -0.06 -0.04 0.02 -0.10 -0.03 0.01 0.02 -0.01 0.06 7 1 0.04 0.00 0.00 0.12 0.08 -0.01 0.04 0.19 -0.05 8 1 -0.03 -0.03 -0.32 0.03 -0.08 0.26 0.03 -0.02 0.18 9 1 -0.16 0.12 -0.26 -0.11 0.10 0.31 0.09 -0.05 0.53 10 6 0.02 0.02 -0.01 0.06 0.11 0.00 0.01 -0.03 0.06 11 6 0.10 -0.10 0.15 0.22 0.03 -0.11 -0.02 -0.02 0.05 12 1 0.00 -0.02 0.20 -0.19 -0.07 -0.25 -0.06 0.06 -0.51 13 1 -0.10 0.01 -0.11 -0.16 0.07 0.06 -0.05 0.02 -0.43 14 1 0.38 0.47 0.03 0.22 -0.38 -0.02 0.12 0.18 0.02 15 16 -0.02 0.01 -0.01 -0.04 -0.03 0.00 0.00 0.01 0.00 16 8 -0.02 -0.01 -0.05 0.01 0.00 0.01 -0.01 0.00 -0.02 17 8 0.03 0.00 0.00 0.02 -0.03 0.00 0.00 0.01 -0.02 18 1 0.05 0.04 0.01 0.16 0.12 0.01 -0.11 -0.19 -0.12 19 1 0.02 -0.33 -0.40 0.43 0.16 0.22 -0.12 -0.10 -0.11 22 23 24 A A A Frequencies -- 943.8651 971.1815 984.4364 Red. masses -- 1.6088 1.7346 1.7163 Frc consts -- 0.8445 0.9639 0.9800 IR Inten -- 2.2854 8.7409 0.4739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.09 0.00 0.00 0.00 -0.02 0.01 -0.15 2 6 0.02 -0.02 0.05 0.00 0.00 -0.10 0.01 0.00 0.11 3 6 0.02 -0.01 0.08 0.02 -0.01 0.12 -0.01 0.00 -0.06 4 6 -0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 5 6 0.02 -0.01 0.10 -0.01 0.01 -0.09 -0.01 0.01 -0.07 6 6 0.00 0.01 -0.04 0.02 0.00 0.10 0.02 -0.01 0.13 7 1 -0.05 -0.35 0.08 -0.01 -0.38 0.08 -0.01 0.14 -0.03 8 1 0.09 -0.03 0.50 0.02 0.02 0.01 0.09 -0.06 0.58 9 1 -0.03 0.01 -0.29 0.08 -0.05 0.43 -0.08 0.05 -0.43 10 6 -0.04 0.03 -0.11 -0.05 0.04 -0.13 0.02 -0.01 0.05 11 6 -0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.08 0.04 -0.47 0.06 -0.04 0.41 0.04 -0.02 0.25 13 1 0.04 -0.01 0.19 -0.08 0.05 -0.47 -0.09 0.04 -0.52 14 1 0.17 0.10 0.02 -0.04 -0.01 0.00 -0.06 -0.02 -0.01 15 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.00 -0.01 0.03 0.01 -0.02 0.03 0.00 0.01 -0.01 18 1 0.12 0.29 0.22 0.10 0.33 0.25 -0.03 -0.12 -0.09 19 1 -0.15 -0.04 -0.05 0.01 0.01 0.00 0.06 0.00 0.00 25 26 27 A A A Frequencies -- 1058.0186 1070.2332 1092.8822 Red. masses -- 2.3477 5.3087 1.7033 Frc consts -- 1.5484 3.5826 1.1986 IR Inten -- 95.6423 124.3141 39.6956 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 0.01 -0.04 -0.19 -0.01 0.00 -0.05 0.00 2 6 -0.07 -0.01 0.01 0.17 0.00 -0.03 0.05 -0.02 -0.01 3 6 0.05 -0.05 -0.03 -0.12 0.16 0.02 -0.03 0.05 0.00 4 6 0.06 0.07 0.09 -0.11 -0.17 0.03 -0.02 -0.04 0.07 5 6 -0.08 -0.04 -0.02 0.17 0.05 -0.03 0.04 0.00 -0.03 6 6 0.02 -0.07 0.00 -0.05 0.18 0.02 -0.01 0.05 0.01 7 1 -0.03 0.01 0.01 0.06 0.06 -0.06 -0.02 0.01 0.00 8 1 -0.07 -0.09 0.00 0.17 0.25 0.00 0.07 0.11 0.00 9 1 0.15 0.01 0.01 -0.40 -0.05 0.06 -0.13 -0.04 0.03 10 6 0.02 0.00 0.00 0.06 -0.08 -0.02 -0.01 -0.01 0.01 11 6 0.00 0.01 -0.06 -0.06 0.00 -0.03 -0.01 0.01 -0.03 12 1 0.13 -0.04 0.10 -0.38 0.00 0.10 -0.16 -0.03 0.10 13 1 -0.12 0.14 0.03 0.27 -0.29 -0.07 0.05 -0.03 0.00 14 1 0.66 -0.13 0.05 0.14 -0.10 0.02 0.71 -0.06 0.04 15 16 0.00 0.01 0.09 0.01 0.00 0.14 0.00 0.00 -0.08 16 8 -0.01 -0.01 -0.19 -0.01 -0.01 -0.27 0.00 0.00 0.13 17 8 -0.01 0.00 0.00 -0.06 0.05 0.02 0.00 0.00 0.00 18 1 -0.06 -0.01 0.01 0.08 -0.04 -0.03 0.07 -0.04 -0.05 19 1 -0.58 0.05 0.08 0.17 0.09 0.13 -0.59 -0.01 0.02 28 29 30 A A A Frequencies -- 1114.6113 1151.5127 1155.3786 Red. masses -- 5.7593 1.2212 1.3544 Frc consts -- 4.2157 0.9541 1.0652 IR Inten -- 37.0878 4.8371 4.0779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 0.02 0.01 0.00 0.00 -0.08 0.05 0.02 2 6 -0.01 0.00 -0.01 -0.01 -0.05 0.00 0.04 0.05 0.00 3 6 0.10 0.10 0.04 0.01 0.06 -0.03 -0.03 0.00 -0.01 4 6 -0.05 0.09 0.00 -0.01 0.04 0.01 -0.02 0.00 0.01 5 6 -0.02 -0.11 -0.01 0.00 -0.04 0.00 0.05 -0.05 -0.01 6 6 -0.02 -0.03 0.00 0.01 0.03 0.00 -0.07 -0.06 0.01 7 1 -0.26 -0.10 0.00 0.59 -0.07 -0.14 0.19 -0.01 -0.04 8 1 -0.07 0.07 0.02 0.08 0.15 0.00 0.16 0.52 0.02 9 1 0.07 0.01 0.03 -0.28 -0.07 0.01 0.39 0.09 -0.06 10 6 0.33 -0.26 -0.15 0.00 -0.04 -0.03 -0.02 0.02 0.00 11 6 0.09 -0.05 0.00 0.04 -0.01 0.00 0.00 -0.01 -0.01 12 1 0.24 -0.07 -0.05 0.03 -0.03 -0.02 0.48 -0.02 -0.08 13 1 -0.08 0.05 0.02 -0.18 0.30 0.06 0.17 -0.40 -0.06 14 1 -0.05 -0.05 -0.01 -0.04 -0.06 0.00 0.09 0.01 0.00 15 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 17 8 -0.28 0.18 0.09 -0.01 0.00 0.05 0.01 -0.01 0.01 18 1 0.61 -0.10 -0.18 -0.58 0.00 0.17 -0.16 0.01 0.04 19 1 0.03 -0.10 -0.12 -0.01 -0.05 -0.07 0.02 0.00 0.01 31 32 33 A A A Frequencies -- 1162.5005 1204.4413 1234.9986 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0889 0.9897 1.0351 IR Inten -- 22.2227 39.4271 44.0503 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 2 6 -0.01 -0.07 -0.01 0.00 -0.01 0.00 -0.05 0.01 0.01 3 6 -0.02 0.06 0.03 0.02 0.01 0.00 0.01 -0.03 0.00 4 6 0.00 0.06 0.00 -0.03 0.00 0.02 0.06 0.01 -0.01 5 6 0.02 -0.06 -0.01 -0.01 0.02 0.00 -0.02 -0.02 0.00 6 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 7 1 -0.42 0.00 0.11 0.02 0.01 -0.01 -0.04 0.08 -0.03 8 1 0.24 0.48 0.01 -0.07 -0.15 0.00 0.19 0.39 0.00 9 1 -0.26 -0.09 0.05 -0.05 -0.01 0.01 -0.28 -0.01 0.04 10 6 -0.07 -0.01 0.04 -0.01 -0.01 0.00 0.02 -0.01 -0.01 11 6 0.03 -0.02 0.00 -0.07 -0.07 -0.04 0.04 -0.04 -0.02 12 1 0.27 -0.03 -0.05 0.27 0.04 -0.02 -0.35 -0.05 0.05 13 1 -0.26 0.38 0.08 -0.06 0.12 0.02 0.14 -0.21 -0.04 14 1 -0.02 -0.05 0.00 0.40 0.48 -0.09 -0.24 0.42 -0.12 15 16 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 16 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.04 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.29 -0.07 -0.13 -0.03 0.01 0.02 0.01 0.05 0.07 19 1 0.10 -0.04 -0.06 0.45 0.22 0.46 -0.27 0.16 0.39 34 35 36 A A A Frequencies -- 1242.6972 1245.3223 1275.7785 Red. masses -- 1.1664 1.2193 1.4374 Frc consts -- 1.0612 1.1141 1.3784 IR Inten -- 19.1367 4.1001 45.8254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.05 0.01 0.01 2 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.08 0.03 -0.01 3 6 -0.06 -0.02 0.00 0.06 0.01 -0.01 0.07 0.04 0.00 4 6 0.03 -0.04 -0.01 -0.03 0.03 0.01 -0.05 -0.01 0.01 5 6 0.05 0.01 -0.01 -0.05 0.00 0.01 0.01 -0.03 0.00 6 6 -0.03 0.00 0.01 0.03 -0.01 -0.01 -0.05 0.04 0.01 7 1 0.14 0.48 -0.25 -0.18 0.47 -0.18 -0.48 0.03 0.10 8 1 -0.04 -0.08 0.00 0.03 0.07 0.00 -0.22 -0.35 0.00 9 1 0.27 0.02 -0.04 -0.29 -0.03 0.05 -0.20 0.01 0.04 10 6 -0.01 -0.05 0.00 -0.03 -0.07 -0.01 0.00 -0.01 0.00 11 6 0.01 0.00 0.00 -0.02 0.01 0.01 0.10 -0.02 -0.02 12 1 0.14 0.01 -0.02 -0.02 0.00 0.00 0.31 0.00 -0.05 13 1 -0.24 0.32 0.07 0.21 -0.28 -0.06 0.02 -0.06 -0.01 14 1 -0.17 0.11 -0.03 0.20 -0.21 0.06 -0.24 0.11 -0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.01 -0.02 -0.01 0.03 -0.04 -0.01 18 1 0.27 0.31 0.33 0.00 0.30 0.42 -0.41 0.01 0.14 19 1 -0.25 0.04 0.11 0.27 -0.08 -0.21 -0.35 0.03 0.12 37 38 39 A A A Frequencies -- 1282.1336 1304.3013 1347.7560 Red. masses -- 2.0732 1.3129 4.2124 Frc consts -- 2.0080 1.3159 4.5082 IR Inten -- 32.7847 16.5403 1.8494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.02 0.04 0.00 -0.16 0.07 0.03 2 6 0.03 -0.05 -0.01 0.03 -0.01 0.00 0.10 0.15 0.00 3 6 0.05 0.16 0.01 0.04 -0.01 -0.01 0.21 0.05 -0.03 4 6 -0.06 0.13 0.02 -0.04 -0.01 0.00 0.24 -0.05 -0.05 5 6 -0.01 -0.06 0.00 -0.06 0.00 0.01 0.14 -0.11 -0.03 6 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.14 -0.11 0.01 7 1 0.06 0.01 -0.03 0.50 -0.07 -0.09 0.14 -0.09 -0.01 8 1 -0.08 -0.15 0.00 -0.09 -0.18 0.00 -0.24 -0.11 0.03 9 1 0.65 0.02 -0.11 -0.33 -0.04 0.05 -0.45 0.10 0.08 10 6 -0.14 -0.07 0.03 -0.11 -0.02 0.03 -0.13 -0.06 0.02 11 6 0.09 -0.07 -0.02 0.06 -0.01 -0.01 -0.17 0.07 0.03 12 1 -0.60 -0.10 0.09 0.34 0.03 -0.05 -0.42 -0.15 0.05 13 1 0.06 -0.10 -0.02 0.17 -0.21 -0.05 -0.32 0.16 0.07 14 1 0.00 0.10 -0.04 -0.12 0.02 -0.02 0.07 0.00 0.04 15 16 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.03 0.00 -0.02 0.00 0.03 0.00 0.00 0.01 0.00 18 1 0.09 -0.04 -0.02 0.52 -0.05 -0.20 0.14 -0.07 -0.09 19 1 0.09 0.01 0.09 -0.18 0.00 0.04 0.13 0.03 -0.03 40 41 42 A A A Frequencies -- 1477.8841 1535.4439 1645.0275 Red. masses -- 4.6874 4.9086 10.4030 Frc consts -- 6.0320 6.8183 16.5865 IR Inten -- 18.4514 35.5861 0.9410 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.17 -0.01 -0.04 0.22 0.03 0.26 0.40 -0.01 2 6 0.06 -0.17 -0.03 0.20 -0.04 -0.04 -0.34 -0.19 0.04 3 6 -0.26 0.05 0.05 -0.17 -0.19 0.01 0.11 0.32 0.01 4 6 0.24 0.11 -0.03 -0.23 0.16 0.05 -0.17 -0.44 -0.01 5 6 0.00 -0.18 -0.02 0.20 0.08 -0.03 0.26 0.13 -0.03 6 6 -0.20 0.12 0.04 0.00 -0.23 -0.02 -0.08 -0.20 -0.01 7 1 -0.06 0.04 -0.01 0.08 0.06 -0.04 -0.08 -0.05 0.06 8 1 -0.17 -0.52 -0.02 -0.18 -0.15 0.02 -0.03 -0.14 -0.01 9 1 -0.09 -0.15 0.00 -0.48 -0.09 0.07 0.18 -0.07 -0.03 10 6 0.07 0.01 -0.01 0.04 0.05 0.00 -0.02 -0.04 0.00 11 6 -0.08 0.00 0.01 0.07 -0.05 -0.02 0.00 0.03 0.00 12 1 0.05 -0.14 -0.02 -0.49 0.01 0.08 -0.02 0.04 0.01 13 1 0.22 -0.47 -0.08 -0.21 0.14 0.05 -0.07 -0.06 0.01 14 1 0.03 0.04 0.00 0.07 -0.03 0.01 -0.07 -0.01 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.02 0.05 0.11 0.05 0.02 -0.12 -0.04 -0.03 19 1 0.12 0.00 0.00 0.09 -0.02 -0.03 -0.20 0.01 0.04 43 44 45 A A A Frequencies -- 1647.5802 2647.9029 2663.4811 Red. masses -- 10.6773 1.0840 1.0861 Frc consts -- 17.0767 4.4781 4.5395 IR Inten -- 16.7107 51.2359 102.3024 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.26 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.19 0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.10 0.01 -0.02 0.17 0.34 0.73 0.00 0.00 0.01 8 1 0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.03 0.00 -0.02 0.01 -0.08 0.00 0.00 0.00 11 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.04 -0.08 12 1 -0.16 -0.09 0.02 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 -0.02 0.03 0.00 0.00 -0.01 -0.06 0.16 0.71 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.14 0.02 -0.01 0.09 -0.45 0.33 0.00 0.00 0.00 19 1 0.08 0.00 -0.05 0.00 0.00 0.00 0.04 -0.62 0.27 46 47 48 A A A Frequencies -- 2711.5754 2732.0900 2747.7424 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5287 4.6094 4.7577 IR Inten -- 65.5800 102.8463 26.3398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 7 1 0.12 0.20 0.52 -0.01 -0.01 -0.02 0.00 0.01 0.02 8 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.22 -0.09 9 1 0.00 -0.05 -0.01 0.00 0.01 0.00 -0.05 0.62 0.07 10 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 -0.05 -0.02 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 -0.11 -0.01 -0.02 0.35 0.04 13 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 0.04 14 1 0.00 0.00 0.03 -0.05 0.11 0.67 0.00 0.00 0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 0.62 -0.51 0.01 -0.03 0.02 0.00 0.02 -0.02 19 1 0.00 0.03 -0.02 -0.03 0.64 -0.33 0.00 0.04 -0.02 49 50 51 A A A Frequencies -- 2752.4753 2757.7617 2767.2889 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8017 4.8692 IR Inten -- 46.0729 205.8654 130.6497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.04 0.02 0.01 2 6 0.00 -0.05 -0.01 0.01 -0.02 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 6 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 7 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 8 1 0.10 -0.05 -0.02 -0.53 0.25 0.11 0.54 -0.26 -0.11 9 1 -0.05 0.62 0.07 -0.02 0.30 0.03 0.03 -0.33 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.44 -0.04 -0.05 0.68 0.07 -0.03 0.44 0.04 13 1 0.51 0.36 -0.05 0.23 0.16 -0.02 0.45 0.32 -0.05 14 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.01 0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 19 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 0.05 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.876272448.972072931.51543 X 0.99998 0.00115 -0.00654 Y -0.00098 0.99966 0.02609 Z 0.00657 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02955 Rotational constants (GHZ): 2.14882 0.73694 0.61563 Zero-point vibrational energy 355784.2 (Joules/Mol) 85.03447 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.31 139.99 203.45 324.53 366.68 (Kelvin) 423.61 487.74 565.48 590.04 628.85 654.41 818.26 883.23 919.65 954.09 1074.76 1140.61 1191.40 1229.96 1256.72 1291.32 1358.01 1397.31 1416.38 1522.25 1539.82 1572.41 1603.67 1656.77 1662.33 1672.58 1732.92 1776.89 1787.96 1791.74 1835.56 1844.70 1876.60 1939.12 2126.34 2209.16 2366.82 2370.50 3809.74 3832.15 3901.35 3930.86 3953.38 3960.19 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099712 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021703 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.327 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.884 Vibration 1 0.593 1.984 5.965 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.785 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136765D-45 -45.864026 -105.605822 Total V=0 0.292820D+17 16.466600 37.915748 Vib (Bot) 0.181747D-59 -59.740532 -137.557658 Vib (Bot) 1 0.739086D+01 0.868695 2.000244 Vib (Bot) 2 0.211042D+01 0.324368 0.746885 Vib (Bot) 3 0.143745D+01 0.157592 0.362869 Vib (Bot) 4 0.874865D+00 -0.058059 -0.133685 Vib (Bot) 5 0.764039D+00 -0.116885 -0.269137 Vib (Bot) 6 0.647943D+00 -0.188463 -0.433952 Vib (Bot) 7 0.548098D+00 -0.261142 -0.601301 Vib (Bot) 8 0.455797D+00 -0.341229 -0.785708 Vib (Bot) 9 0.431383D+00 -0.365137 -0.840760 Vib (Bot) 10 0.396438D+00 -0.401825 -0.925236 Vib (Bot) 11 0.375544D+00 -0.425339 -0.979380 Vib (Bot) 12 0.270958D+00 -0.567098 -1.305791 Vib (Bot) 13 0.239765D+00 -0.620214 -1.428096 Vib (V=0) 0.389129D+03 2.590094 5.963911 Vib (V=0) 1 0.790776D+01 0.898053 2.067844 Vib (V=0) 2 0.266884D+01 0.426322 0.981643 Vib (V=0) 3 0.202192D+01 0.305765 0.704050 Vib (V=0) 4 0.150767D+01 0.178305 0.410562 Vib (V=0) 5 0.141310D+01 0.150173 0.345787 Vib (V=0) 6 0.131843D+01 0.120058 0.276443 Vib (V=0) 7 0.124190D+01 0.094086 0.216640 Vib (V=0) 8 0.117657D+01 0.070619 0.162606 Vib (V=0) 9 0.116037D+01 0.064597 0.148741 Vib (V=0) 10 0.113809D+01 0.056178 0.129354 Vib (V=0) 11 0.112533D+01 0.051279 0.118073 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105452D+01 0.023053 0.053081 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879006D+06 5.943992 13.686548 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026365 0.000049566 -0.000016127 2 6 0.000046879 -0.000003217 -0.000005781 3 6 -0.000023487 -0.000029449 0.000009116 4 6 -0.000010799 0.000041023 -0.000017355 5 6 0.000067407 -0.000012149 -0.000012437 6 6 -0.000033424 -0.000032652 0.000027617 7 1 0.000002863 -0.000012114 0.000004032 8 1 0.000001688 -0.000006367 0.000006018 9 1 -0.000006837 -0.000003638 0.000005880 10 6 0.000013409 0.000026464 -0.000000367 11 6 0.000002467 -0.000011289 0.000023884 12 1 -0.000009203 -0.000001905 -0.000002961 13 1 0.000004716 0.000003917 -0.000005855 14 1 0.000004202 0.000004363 -0.000006341 15 16 -0.000000151 0.000043426 -0.000017051 16 8 0.000003608 0.000007734 0.000026838 17 8 -0.000028272 -0.000053375 -0.000015284 18 1 0.000002125 -0.000013265 -0.000000669 19 1 -0.000010827 0.000002923 -0.000003156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067407 RMS 0.000021518 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050440 RMS 0.000010614 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 --- 0.00032 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02982 0.03425 0.03738 0.04383 0.04580 Eigenvalues --- 0.05348 0.07472 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10664 0.10920 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16008 Eigenvalues --- 0.16695 0.19255 0.20704 0.24240 0.24997 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35815 0.37868 0.40883 Eigenvalues --- 0.48197 0.49693 0.52483 0.53145 0.53979 Eigenvalues --- 0.68854 Angle between quadratic step and forces= 66.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054245 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63350 -0.00003 0.00000 -0.00018 -0.00018 2.63332 R2 2.64547 0.00003 0.00000 0.00018 0.00018 2.64565 R3 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R4 2.65753 0.00001 0.00000 0.00016 0.00016 2.65769 R5 2.05952 -0.00001 0.00000 -0.00003 -0.00003 2.05949 R6 2.65474 -0.00002 0.00000 -0.00016 -0.00016 2.65458 R7 2.84452 -0.00001 0.00000 -0.00001 -0.00001 2.84451 R8 2.66230 0.00004 0.00000 0.00018 0.00018 2.66248 R9 2.81651 0.00002 0.00000 0.00001 0.00001 2.81652 R10 2.63307 -0.00003 0.00000 -0.00017 -0.00017 2.63290 R11 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R12 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R13 2.10125 -0.00001 0.00000 -0.00001 -0.00001 2.10124 R14 2.69686 0.00001 0.00000 0.00004 0.00004 2.69690 R15 2.09969 -0.00001 0.00000 -0.00006 -0.00006 2.09963 R16 2.09683 -0.00001 0.00000 -0.00004 -0.00004 2.09679 R17 3.44476 0.00001 0.00000 0.00014 0.00014 3.44490 R18 2.09412 0.00000 0.00000 -0.00003 -0.00003 2.09409 R19 2.76660 -0.00003 0.00000 -0.00006 -0.00006 2.76654 R20 3.18885 -0.00005 0.00000 -0.00037 -0.00037 3.18848 A1 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A2 2.09718 0.00001 0.00000 0.00013 0.00013 2.09731 A3 2.09657 -0.00001 0.00000 -0.00015 -0.00015 2.09642 A4 2.10887 0.00000 0.00000 -0.00004 -0.00004 2.10883 A5 2.08570 0.00001 0.00000 0.00013 0.00013 2.08584 A6 2.08862 -0.00001 0.00000 -0.00010 -0.00010 2.08852 A7 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A8 2.03662 -0.00001 0.00000 -0.00012 -0.00012 2.03651 A9 2.15998 0.00000 0.00000 0.00008 0.00008 2.16006 A10 2.08045 -0.00001 0.00000 -0.00001 -0.00001 2.08045 A11 2.14553 -0.00001 0.00000 -0.00004 -0.00004 2.14548 A12 2.05703 0.00001 0.00000 0.00004 0.00004 2.05707 A13 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A14 2.08788 -0.00001 0.00000 -0.00014 -0.00014 2.08774 A15 2.08660 0.00001 0.00000 0.00016 0.00016 2.08676 A16 2.09270 0.00000 0.00000 0.00001 0.00001 2.09271 A17 2.09494 -0.00001 0.00000 -0.00015 -0.00015 2.09479 A18 2.09555 0.00001 0.00000 0.00014 0.00014 2.09569 A19 1.92889 -0.00001 0.00000 -0.00014 -0.00014 1.92875 A20 2.00148 0.00000 0.00000 0.00009 0.00009 2.00157 A21 1.95183 0.00000 0.00000 0.00000 0.00000 1.95183 A22 1.88243 0.00000 0.00000 -0.00010 -0.00010 1.88234 A23 1.90881 0.00001 0.00000 0.00016 0.00016 1.90897 A24 1.78355 0.00000 0.00000 0.00001 0.00001 1.78357 A25 1.91358 -0.00001 0.00000 -0.00009 -0.00009 1.91348 A26 1.98429 0.00000 0.00000 -0.00004 -0.00004 1.98425 A27 1.93630 0.00001 0.00000 0.00015 0.00015 1.93645 A28 1.87501 0.00000 0.00000 0.00003 0.00003 1.87503 A29 1.85342 0.00000 0.00000 0.00010 0.00010 1.85352 A30 1.89573 -0.00001 0.00000 -0.00014 -0.00014 1.89559 A31 1.87778 -0.00001 0.00000 -0.00011 -0.00011 1.87767 A32 1.69645 0.00000 0.00000 0.00014 0.00014 1.69659 A33 1.91626 0.00000 0.00000 0.00012 0.00012 1.91639 A34 2.05567 0.00001 0.00000 0.00036 0.00036 2.05603 D1 0.00328 0.00000 0.00000 0.00012 0.00012 0.00340 D2 -3.13606 0.00000 0.00000 0.00011 0.00011 -3.13596 D3 -3.14099 0.00000 0.00000 0.00013 0.00013 -3.14086 D4 0.00285 0.00000 0.00000 0.00012 0.00012 0.00297 D5 -0.00160 0.00000 0.00000 -0.00025 -0.00025 -0.00185 D6 3.13790 0.00000 0.00000 -0.00028 -0.00028 3.13762 D7 -3.14052 0.00000 0.00000 -0.00027 -0.00027 -3.14078 D8 -0.00102 0.00000 0.00000 -0.00029 -0.00029 -0.00131 D9 -0.00358 0.00000 0.00000 0.00028 0.00028 -0.00330 D10 -3.11748 0.00000 0.00000 0.00034 0.00034 -3.11714 D11 3.13576 0.00000 0.00000 0.00030 0.00030 3.13606 D12 0.02186 0.00000 0.00000 0.00036 0.00036 0.02222 D13 0.00218 -0.00001 0.00000 -0.00054 -0.00054 0.00164 D14 3.12320 -0.00001 0.00000 -0.00080 -0.00080 3.12240 D15 3.11402 -0.00001 0.00000 -0.00062 -0.00062 3.11340 D16 -0.04814 -0.00001 0.00000 -0.00088 -0.00088 -0.04902 D17 1.21542 0.00000 0.00000 0.00011 0.00011 1.21553 D18 -2.93574 0.00000 0.00000 -0.00007 -0.00007 -2.93580 D19 -0.91558 0.00000 0.00000 0.00001 0.00001 -0.91557 D20 -1.89720 0.00000 0.00000 0.00018 0.00018 -1.89702 D21 0.23483 0.00000 0.00000 0.00000 0.00000 0.23484 D22 2.25499 0.00000 0.00000 0.00008 0.00008 2.25507 D23 -0.00055 0.00000 0.00000 0.00041 0.00041 -0.00014 D24 -3.13910 0.00000 0.00000 0.00043 0.00043 -3.13867 D25 -3.12261 0.00001 0.00000 0.00066 0.00066 -3.12195 D26 0.02202 0.00001 0.00000 0.00068 0.00068 0.02270 D27 -1.69504 0.00000 0.00000 0.00081 0.00081 -1.69423 D28 0.40387 0.00000 0.00000 0.00075 0.00075 0.40462 D29 2.54654 0.00000 0.00000 0.00065 0.00065 2.54719 D30 1.42625 0.00000 0.00000 0.00055 0.00055 1.42680 D31 -2.75803 0.00000 0.00000 0.00049 0.00049 -2.75754 D32 -0.61537 -0.00001 0.00000 0.00040 0.00040 -0.61497 D33 0.00025 0.00000 0.00000 -0.00002 -0.00002 0.00024 D34 -3.13924 0.00000 0.00000 0.00001 0.00001 -3.13924 D35 3.13881 0.00000 0.00000 -0.00003 -0.00003 3.13877 D36 -0.00069 0.00000 0.00000 -0.00001 -0.00001 -0.00070 D37 -0.84829 0.00000 0.00000 0.00072 0.00072 -0.84757 D38 1.30876 -0.00001 0.00000 0.00052 0.00052 1.30928 D39 -2.96354 0.00000 0.00000 0.00067 0.00067 -2.96287 D40 1.18381 0.00000 0.00000 0.00014 0.00014 1.18395 D41 -0.79644 0.00000 0.00000 -0.00002 -0.00002 -0.79647 D42 -2.97884 0.00000 0.00000 0.00002 0.00002 -2.97883 D43 1.32409 0.00000 0.00000 -0.00014 -0.00014 1.32395 D44 -0.98099 0.00000 0.00000 0.00008 0.00008 -0.98091 D45 -2.96124 0.00000 0.00000 -0.00008 -0.00008 -2.96132 D46 1.06524 -0.00001 0.00000 -0.00069 -0.00069 1.06454 D47 -0.88368 0.00000 0.00000 -0.00067 -0.00067 -0.88435 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 22 21:48:19 2017.