Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6800. 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 21-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\D iels-Alder\Products\Endo\MIN(GS-PM6).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 -2.95821 -0.85988 0.13378 C -1.719 -1.44332 -0.12207 C -0.55911 -0.65225 -0.239 C -0.6626 0.74136 -0.09513 C -1.91763 1.32006 0.16496 C -3.0594 0.52897 0.2773 H 0.78538 -1.54907 -1.6326 H -3.84638 -1.48317 0.22396 H -1.64642 -2.52434 -0.23009 C 0.71169 -1.35277 -0.54299 C 0.5127 1.67911 -0.1662 H -1.99958 2.40046 0.28245 H -4.02526 0.98838 0.47821 H 0.74458 2.09037 0.84053 O 1.70275 1.11268 -0.69368 S 2.22246 -0.38983 -0.04306 O 2.24579 -0.32226 1.40921 H 0.75435 -2.34286 -0.04708 H 0.33091 2.51662 -0.87337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 estimate D2E/DX2 ! ! R2 R(1,6) 1.3999 estimate D2E/DX2 ! ! R3 R(1,8) 1.0888 estimate D2E/DX2 ! ! R4 R(2,3) 1.4088 estimate D2E/DX2 ! ! R5 R(2,9) 1.0888 estimate D2E/DX2 ! ! R6 R(3,4) 1.4048 estimate D2E/DX2 ! ! R7 R(3,10) 1.4826 estimate D2E/DX2 ! ! R8 R(4,5) 1.4063 estimate D2E/DX2 ! ! R9 R(4,11) 1.5052 estimate D2E/DX2 ! ! R10 R(5,6) 1.3936 estimate D2E/DX2 ! ! R11 R(5,12) 1.0898 estimate D2E/DX2 ! ! R12 R(6,13) 1.0883 estimate D2E/DX2 ! ! R13 R(7,10) 1.1096 estimate D2E/DX2 ! ! R14 R(10,16) 1.86 estimate D2E/DX2 ! ! R15 R(10,18) 1.1082 estimate D2E/DX2 ! ! R16 R(11,14) 1.1119 estimate D2E/DX2 ! ! R17 R(11,15) 1.4196 estimate D2E/DX2 ! ! R18 R(11,19) 1.1111 estimate D2E/DX2 ! ! R19 R(15,16) 1.7178 estimate D2E/DX2 ! ! R20 R(16,17) 1.454 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9024 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0659 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0316 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.8195 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.5522 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.6281 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.2008 estimate D2E/DX2 ! ! A8 A(2,3,10) 117.2196 estimate D2E/DX2 ! ! A9 A(4,3,10) 123.5633 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5316 estimate D2E/DX2 ! ! A11 A(3,4,11) 123.7561 estimate D2E/DX2 ! ! A12 A(5,4,11) 116.6917 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.8297 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.6689 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.5013 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.7157 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.1254 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.1588 estimate D2E/DX2 ! ! A19 A(3,10,7) 109.9903 estimate D2E/DX2 ! ! A20 A(3,10,16) 113.3588 estimate D2E/DX2 ! ! A21 A(3,10,18) 111.3084 estimate D2E/DX2 ! ! A22 A(7,10,16) 107.5527 estimate D2E/DX2 ! ! A23 A(7,10,18) 106.1905 estimate D2E/DX2 ! ! A24 A(16,10,18) 108.1193 estimate D2E/DX2 ! ! A25 A(4,11,14) 110.5178 estimate D2E/DX2 ! ! A26 A(4,11,15) 115.0567 estimate D2E/DX2 ! ! A27 A(4,11,19) 111.8323 estimate D2E/DX2 ! ! A28 A(14,11,15) 108.0091 estimate D2E/DX2 ! ! A29 A(14,11,19) 109.3638 estimate D2E/DX2 ! ! A30 A(15,11,19) 101.6199 estimate D2E/DX2 ! ! A31 A(11,15,16) 117.5083 estimate D2E/DX2 ! ! A32 A(10,16,15) 96.0434 estimate D2E/DX2 ! ! A33 A(10,16,17) 107.7911 estimate D2E/DX2 ! ! A34 A(15,16,17) 110.0287 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0137 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.8408 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.8658 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.0387 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0897 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.936 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.7899 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0565 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0345 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -178.6222 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.8615 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 1.5508 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.1301 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 178.4246 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 178.6229 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -3.0826 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 81.7771 estimate D2E/DX2 ! ! D18 D(2,3,10,16) -157.78 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -35.6341 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -96.7434 estimate D2E/DX2 ! ! D21 D(4,3,10,16) 23.6995 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 145.8454 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.209 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.6629 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -178.6219 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 1.25 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -108.689 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 13.9513 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 129.2172 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 69.6501 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -167.7096 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -52.4437 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.1883 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.9654 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.6838 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.1625 estimate D2E/DX2 ! ! D37 D(3,10,16,15) -45.7819 estimate D2E/DX2 ! ! D38 D(3,10,16,17) 67.5262 estimate D2E/DX2 ! ! D39 D(7,10,16,15) 76.0329 estimate D2E/DX2 ! ! D40 D(7,10,16,17) -170.659 estimate D2E/DX2 ! ! D41 D(18,10,16,15) -169.6861 estimate D2E/DX2 ! ! D42 D(18,10,16,17) -56.378 estimate D2E/DX2 ! ! D43 D(4,11,15,16) -49.4664 estimate D2E/DX2 ! ! D44 D(14,11,15,16) 74.5084 estimate D2E/DX2 ! ! D45 D(19,11,15,16) -170.4806 estimate D2E/DX2 ! ! D46 D(11,15,16,10) 61.3352 estimate D2E/DX2 ! ! D47 D(11,15,16,17) -50.111 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 -2.958206 -0.859885 0.133781 2 6 0 -1.719000 -1.443317 -0.122069 3 6 0 -0.559114 -0.652254 -0.238998 4 6 0 -0.662600 0.741362 -0.095129 5 6 0 -1.917626 1.320062 0.164962 6 6 0 -3.059398 0.528968 0.277295 7 1 0 0.785385 -1.549067 -1.632599 8 1 0 -3.846382 -1.483172 0.223957 9 1 0 -1.646422 -2.524344 -0.230086 10 6 0 0.711694 -1.352770 -0.542991 11 6 0 0.512697 1.679107 -0.166202 12 1 0 -1.999579 2.400456 0.282450 13 1 0 -4.025264 0.988376 0.478207 14 1 0 0.744578 2.090374 0.840529 15 8 0 1.702753 1.112677 -0.693679 16 16 0 2.222462 -0.389835 -0.043058 17 8 0 2.245789 -0.322256 1.409213 18 1 0 0.754353 -2.342864 -0.047075 19 1 0 0.330914 2.516616 -0.873375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393371 0.000000 3 C 2.436743 1.408825 0.000000 4 C 2.808238 2.426835 1.404839 0.000000 5 C 2.415771 2.785337 2.428738 1.406283 0.000000 6 C 1.399910 2.417864 2.813052 2.434841 1.393590 7 H 4.196372 2.926573 2.134028 3.115532 4.332366 8 H 1.088795 2.155708 3.422117 3.897029 3.403190 9 H 2.150256 1.088832 2.164957 3.413349 3.874154 10 C 3.764189 2.468531 1.482595 2.544534 3.815567 11 C 4.310874 3.838222 2.566968 1.505238 2.478922 12 H 3.401601 3.875171 3.415536 2.163948 1.089849 13 H 2.161784 3.404749 3.901313 3.420123 2.156450 14 H 4.786871 4.413931 3.222887 2.162276 2.852561 15 O 5.128375 4.309087 2.904782 2.468001 3.726582 16 S 5.204953 4.080587 2.800789 3.099339 4.484122 17 O 5.384917 4.395583 3.270012 3.442826 4.645362 18 H 4.001878 2.632923 2.149463 3.394483 4.538883 19 H 4.820107 4.521911 3.352062 2.178133 2.750603 6 7 8 9 10 6 C 0.000000 7 H 4.769516 0.000000 8 H 2.161226 4.990431 0.000000 9 H 3.402448 2.971850 2.475887 0.000000 10 C 4.293593 1.109598 4.623988 2.651641 0.000000 11 C 3.778806 3.556092 5.399426 4.725979 3.061675 12 H 2.150746 5.198286 4.300775 4.963977 4.703091 13 H 1.088264 5.834078 2.491022 4.301136 5.381689 14 H 4.150356 4.400405 5.850411 5.306479 3.710856 15 O 4.895057 2.967831 6.194625 4.965864 2.661454 16 S 5.370742 2.436320 6.172321 4.422598 1.860000 17 O 5.490977 3.590330 6.314040 4.762960 2.688217 18 H 4.785116 1.773404 4.688207 2.414569 1.108169 19 H 4.094997 4.160859 5.886616 5.452977 3.902089 11 12 13 14 15 11 C 0.000000 12 H 2.652011 0.000000 13 H 4.635241 2.477033 0.000000 14 H 1.111943 2.817446 4.908877 0.000000 15 O 1.419615 4.039612 5.847986 2.056158 0.000000 16 S 2.686816 5.071224 6.419133 3.019322 1.717832 17 O 3.080746 5.167776 6.473842 2.897900 2.603090 18 H 4.030986 5.494708 5.849600 4.521232 3.641198 19 H 1.111108 2.603963 4.810258 1.813909 1.971111 16 17 18 19 16 S 0.000000 17 O 1.454030 0.000000 18 H 2.443294 2.903104 0.000000 19 H 3.565787 4.115356 4.947386 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 -2.961284 -0.861190 0.132110 2 6 0 -1.722272 -1.443487 -0.127242 3 6 0 -0.563063 -0.651576 -0.245140 4 6 0 -0.667032 0.741732 -0.098655 5 6 0 -1.921853 1.319281 0.164962 6 6 0 -3.062957 0.527357 0.278227 7 1 0 0.779122 -1.545231 -1.642994 8 1 0 -3.848930 -1.485127 0.222998 9 1 0 -1.649312 -2.524285 -0.237273 10 6 0 0.707518 -1.350857 -0.552902 11 6 0 0.507599 1.680254 -0.170474 12 1 0 -2.004168 2.399425 0.284482 13 1 0 -4.028671 0.985878 0.481878 14 1 0 0.741279 2.089912 0.836497 15 8 0 1.696903 1.115400 -0.701325 16 16 0 2.218756 -0.387943 -0.054349 17 8 0 2.244971 -0.322859 1.397987 18 1 0 0.751725 -2.341782 -0.058784 19 1 0 0.323927 2.518881 -0.875832 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1372352 0.7326955 0.6120245 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.596014943288 -1.627412428834 0.249652582977 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 -3.254622515963 -2.727795073779 -0.240453021640 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 -1.064035019099 -1.231299851044 -0.463247240956 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 -1.260508180148 1.401669769368 -0.186431126102 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 -3.631774900965 2.493079716093 0.311733533361 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 -5.788149439844 0.996560019436 0.525773565878 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 1.472327436850 -2.920063665090 -3.104807816573 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 -7.273423841526 -2.806483523150 0.421404912429 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 -3.116748118021 -4.770207656762 -0.448380668997 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.337014726016 -2.552749775851 -1.044832992943 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.959222624755 3.175219978274 -0.322150092152 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 -3.787328718883 4.534255310099 0.537592324745 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 -7.613084391366 1.863039300801 0.910616590355 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 1.400815109664 3.949360439172 1.580749450968 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 3.206682621411 2.107800265740 -1.325312500708 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 4.192841098209 -0.733105191445 -0.102704901248 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 4.242380321386 -0.610115342745 2.641812585283 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.420554622668 -4.425326337202 -0.111085923924 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 0.612132678117 4.759995689321 -1.655082376168 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 342.6609461893 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) = -0.770395366739E-01 A.U. after 22 cycles NFock= 21 Conv=0.51D-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 -- -1.16527 -1.10395 -1.06669 -1.00279 -0.97803 Alpha occ. eigenvalues -- -0.91676 -0.85731 -0.80955 -0.78405 -0.70617 Alpha occ. eigenvalues -- -0.64770 -0.61422 -0.58998 -0.58660 -0.57073 Alpha occ. eigenvalues -- -0.54512 -0.53421 -0.52534 -0.51404 -0.48851 Alpha occ. eigenvalues -- -0.47490 -0.46950 -0.45233 -0.44698 -0.40962 Alpha occ. eigenvalues -- -0.39334 -0.35820 -0.34690 -0.33112 Alpha virt. eigenvalues -- 0.00491 0.00587 0.00697 0.02313 0.04490 Alpha virt. eigenvalues -- 0.09101 0.11408 0.12529 0.13971 0.16295 Alpha virt. eigenvalues -- 0.17190 0.17541 0.17951 0.18152 0.18649 Alpha virt. eigenvalues -- 0.19377 0.20065 0.20142 0.20475 0.20893 Alpha virt. eigenvalues -- 0.21013 0.21449 0.22121 0.22328 0.22374 Alpha virt. eigenvalues -- 0.22687 0.22874 0.26373 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16527 -1.10395 -1.06669 -1.00279 -0.97803 1 1 C 1S 0.02178 0.32057 -0.18720 -0.08553 0.39832 2 1PX 0.01436 0.10499 -0.04185 0.05733 0.02417 3 1PY 0.00489 0.06974 -0.03184 -0.10900 0.01040 4 1PZ -0.00168 -0.01125 0.00393 -0.01993 -0.00334 5 2 C 1S 0.04966 0.33693 -0.15963 0.22752 0.23201 6 1PX 0.02518 0.00373 0.02975 0.14785 -0.14830 7 1PY 0.01853 0.12670 -0.04209 -0.00908 0.01028 8 1PZ -0.00103 0.01010 -0.00954 -0.02683 0.02518 9 3 C 1S 0.14194 0.36921 -0.04644 0.38190 -0.14299 10 1PX 0.04845 -0.09912 0.07883 0.08056 -0.09388 11 1PY 0.01432 0.05700 0.04698 -0.14849 -0.13182 12 1PZ 0.00157 0.01729 -0.01274 -0.03424 0.00305 13 4 C 1S 0.11847 0.38387 0.07496 -0.09078 -0.40171 14 1PX 0.04221 -0.07933 0.13520 0.08505 -0.03025 15 1PY -0.02463 -0.06048 0.06449 -0.18599 -0.07045 16 1PZ -0.00343 0.00653 -0.01899 -0.03411 -0.00628 17 5 C 1S 0.03680 0.34470 -0.08668 -0.32123 -0.18282 18 1PX 0.01960 0.02600 0.05975 0.03096 -0.18214 19 1PY -0.01517 -0.12228 0.05315 0.02149 -0.03864 20 1PZ -0.00369 -0.01635 -0.00551 -0.00334 0.02556 21 6 C 1S 0.01976 0.32073 -0.17127 -0.28516 0.21538 22 1PX 0.01311 0.11520 -0.03511 -0.05615 -0.04993 23 1PY -0.00413 -0.04944 0.03750 -0.03765 -0.14469 24 1PZ -0.00236 -0.02382 0.00922 0.00569 -0.00560 25 7 H 1S 0.06489 0.04498 0.00808 0.19662 -0.03741 26 8 H 1S 0.00428 0.09115 -0.06139 -0.03152 0.16886 27 9 H 1S 0.01773 0.09942 -0.05225 0.11834 0.09393 28 10 C 1S 0.19755 0.10517 0.00338 0.45350 -0.10203 29 1PX 0.04151 -0.08588 0.00458 -0.09480 0.03324 30 1PY 0.06559 0.02816 0.02864 0.01936 -0.02631 31 1PZ 0.04406 0.00185 -0.01764 0.00619 -0.00955 32 11 C 1S 0.14220 0.17100 0.37706 -0.17394 -0.23811 33 1PX 0.04838 -0.04695 0.14721 0.01244 0.21286 34 1PY -0.06991 -0.04928 -0.08478 -0.02492 -0.00171 35 1PZ -0.00531 -0.00653 -0.06627 -0.00072 -0.05007 36 12 H 1S 0.01113 0.10388 -0.01487 -0.13877 -0.09618 37 13 H 1S 0.00363 0.09096 -0.05554 -0.11360 0.08920 38 14 H 1S 0.05776 0.06129 0.13542 -0.08052 -0.10437 39 15 O 1S 0.27175 0.07630 0.64042 -0.06533 0.42836 40 1PX -0.04115 -0.06230 -0.17918 0.04500 0.05449 41 1PY -0.09021 0.01923 0.02426 -0.07025 -0.05946 42 1PZ 0.10261 0.00901 0.10418 -0.02856 0.02884 43 16 S 1S 0.57315 -0.11603 -0.06084 0.06222 0.06211 44 1PX -0.11982 -0.03103 -0.07080 -0.10547 0.00378 45 1PY 0.06376 0.00148 0.12023 -0.06783 0.11170 46 1PZ 0.23752 -0.10729 -0.18489 -0.12952 -0.05759 47 1D 0 0.06164 -0.02874 -0.04658 -0.03163 -0.00826 48 1D+1 0.01385 -0.00117 0.00218 0.00632 0.00236 49 1D-1 -0.00116 -0.00052 -0.00830 -0.00049 -0.01380 50 1D+2 -0.00492 0.00274 -0.00822 0.00542 -0.01600 51 1D-2 -0.00007 -0.00087 -0.01322 0.01335 -0.01091 52 17 O 1S 0.52609 -0.20801 -0.31173 -0.21939 -0.05663 53 1PX -0.03061 -0.00368 -0.01034 -0.01986 0.00469 54 1PY -0.00446 0.00602 0.03005 -0.01319 0.01987 55 1PZ -0.29233 0.09098 0.10941 0.04620 0.00196 56 18 H 1S 0.07365 0.03843 -0.01658 0.19710 -0.03519 57 19 H 1S 0.03841 0.06666 0.14159 -0.08729 -0.10907 6 7 8 9 10 O O O O O Eigenvalues -- -0.91676 -0.85731 -0.80955 -0.78405 -0.70617 1 1 C 1S 0.15536 0.27043 0.23979 -0.07456 0.21253 2 1PX 0.10741 -0.13097 -0.01135 0.16951 -0.08740 3 1PY -0.17529 0.04898 -0.10878 -0.23050 -0.12144 4 1PZ -0.03409 0.02606 -0.00726 -0.04905 -0.00177 5 2 C 1S 0.34652 -0.09432 -0.01798 0.32856 -0.15315 6 1PX -0.04963 -0.14049 -0.22714 -0.05889 -0.22091 7 1PY 0.00342 -0.06663 0.02313 -0.17915 -0.00848 8 1PZ 0.00883 0.01694 0.04344 -0.00593 0.02383 9 3 C 1S 0.08393 -0.19599 -0.14167 -0.24966 -0.13825 10 1PX -0.15939 0.18382 -0.01286 -0.10769 0.12749 11 1PY -0.01771 -0.10451 0.21295 -0.25656 0.10956 12 1PZ 0.02734 -0.04199 0.03665 -0.00232 -0.04715 13 4 C 1S 0.04716 -0.15657 0.23312 -0.14739 0.17536 14 1PX 0.12144 0.18660 0.04882 -0.15975 -0.14236 15 1PY -0.00444 0.16835 0.05119 0.30391 0.08154 16 1PZ -0.01950 -0.01257 0.01466 0.05811 -0.00793 17 5 C 1S -0.30151 -0.14073 -0.11715 0.32454 0.10912 18 1PX 0.13923 -0.09257 0.21927 0.04107 0.24422 19 1PY 0.01808 0.04590 -0.02050 0.17673 0.01121 20 1PZ -0.02091 0.02036 -0.03284 0.01069 -0.05323 21 6 C 1S -0.30473 0.20261 -0.19183 -0.19158 -0.19929 22 1PX -0.04334 -0.12885 -0.01635 0.14603 0.07107 23 1PY -0.14226 -0.11888 -0.18664 0.17981 -0.14840 24 1PZ -0.00604 0.01022 -0.01315 -0.00682 -0.03088 25 7 H 1S -0.13489 0.16414 -0.07121 0.05768 0.19271 26 8 H 1S 0.07538 0.16830 0.14858 -0.03912 0.18538 27 9 H 1S 0.15179 -0.00784 -0.03435 0.25276 -0.07338 28 10 C 1S -0.27543 0.32028 -0.13462 0.06567 0.23620 29 1PX -0.09873 0.07959 0.19620 0.10344 0.03604 30 1PY -0.01826 -0.06597 0.11113 -0.13195 -0.13744 31 1PZ 0.01856 -0.02133 0.01301 -0.01782 -0.11090 32 11 C 1S 0.27027 0.35939 0.00019 0.05232 -0.19283 33 1PX 0.01354 -0.01750 -0.19910 -0.02287 -0.04573 34 1PY 0.03397 0.09938 -0.07353 0.12313 -0.10120 35 1PZ -0.01075 0.01409 0.09416 0.02613 -0.11679 36 12 H 1S -0.13278 -0.02912 -0.07721 0.24952 0.04092 37 13 H 1S -0.15004 0.12951 -0.12473 -0.11828 -0.17326 38 14 H 1S 0.11918 0.17956 0.01008 0.06160 -0.17986 39 15 O 1S -0.07937 -0.27879 -0.16124 0.01782 0.22227 40 1PX -0.13466 -0.17121 0.12869 0.05964 0.01204 41 1PY 0.18705 0.13829 -0.27647 -0.01736 0.05834 42 1PZ 0.01803 0.02168 0.03974 0.00656 -0.16087 43 16 S 1S -0.24216 0.01955 0.38230 0.13825 -0.27194 44 1PX 0.11265 -0.07616 -0.06477 0.00155 -0.01839 45 1PY 0.00344 -0.17890 0.05818 -0.02026 -0.07241 46 1PZ 0.17233 -0.00117 -0.13504 -0.04191 -0.01520 47 1D 0 0.03509 -0.00840 -0.02685 -0.00608 0.00576 48 1D+1 -0.01122 0.00223 0.00655 0.00201 0.00788 49 1D-1 0.01064 0.02319 -0.01354 -0.00112 -0.00103 50 1D+2 0.00749 0.01954 -0.01160 -0.00828 0.00210 51 1D-2 -0.00885 0.02258 -0.00544 0.00588 0.01369 52 17 O 1S 0.28070 -0.05831 -0.34906 -0.10781 0.30244 53 1PX 0.02238 -0.02324 -0.02130 0.00318 0.00796 54 1PY 0.00459 -0.03997 0.01525 -0.00946 -0.03283 55 1PZ 0.00425 0.00079 -0.10455 -0.04322 0.18576 56 18 H 1S -0.10869 0.17235 -0.11092 0.09941 0.15487 57 19 H 1S 0.13137 0.19428 -0.04331 0.07328 -0.08730 11 12 13 14 15 O O O O O Eigenvalues -- -0.64770 -0.61422 -0.58998 -0.58660 -0.57073 1 1 C 1S -0.02787 0.00248 0.02022 0.16505 -0.08109 2 1PX 0.23780 0.02894 0.21849 -0.24130 -0.09326 3 1PY 0.13044 0.25572 -0.09971 -0.11892 0.05767 4 1PZ -0.02781 0.02275 -0.02212 0.05846 0.09335 5 2 C 1S -0.03682 -0.05948 -0.00263 -0.17100 0.03962 6 1PX -0.05895 0.14707 -0.23508 0.05803 0.12129 7 1PY 0.24272 0.17164 0.03237 0.13319 -0.21913 8 1PZ 0.03477 -0.00724 0.07382 0.05455 0.08263 9 3 C 1S -0.07513 -0.02363 -0.06272 0.19382 -0.10906 10 1PX -0.17820 -0.12244 0.12283 0.12855 -0.05341 11 1PY 0.09356 -0.17352 0.11190 -0.08078 -0.01427 12 1PZ 0.04557 0.00462 0.05177 0.07354 0.23525 13 4 C 1S -0.06634 -0.03313 -0.07412 -0.12456 0.17167 14 1PX -0.20189 -0.13435 0.10969 -0.15088 -0.03067 15 1PY -0.12363 0.14230 -0.13166 -0.10479 0.07009 16 1PZ -0.01224 0.10749 0.11889 0.10925 0.19155 17 5 C 1S -0.01064 -0.07535 0.05895 0.15908 -0.04927 18 1PX -0.00126 0.16642 -0.20573 0.06948 0.17938 19 1PY -0.24705 -0.15140 -0.06574 0.21803 -0.15930 20 1PZ -0.03738 -0.00985 0.10067 0.05708 0.05244 21 6 C 1S -0.05531 0.01527 -0.03016 -0.16999 0.07329 22 1PX 0.27355 0.05413 0.26411 0.04202 -0.13071 23 1PY -0.10192 -0.24308 0.10763 -0.07911 -0.03223 24 1PZ -0.06000 -0.01873 0.00263 0.01413 0.08262 25 7 H 1S 0.02390 0.11885 0.04426 -0.17454 -0.20555 26 8 H 1S -0.18933 -0.11140 -0.07374 0.27012 -0.00722 27 9 H 1S -0.17613 -0.13110 -0.04036 -0.18040 0.18027 28 10 C 1S 0.03262 0.06308 0.06602 0.00458 -0.00480 29 1PX 0.24872 -0.07463 0.03904 -0.20787 0.10458 30 1PY -0.09061 -0.20654 0.06492 0.06905 -0.31752 31 1PZ 0.01948 -0.10830 -0.02847 0.24132 0.37090 32 11 C 1S 0.00088 0.08749 0.01737 -0.05427 -0.05846 33 1PX 0.21653 -0.07812 0.20355 0.22792 0.04711 34 1PY 0.12018 0.23643 -0.18776 0.15747 -0.23544 35 1PZ -0.15830 0.29618 0.34618 0.13381 0.15819 36 12 H 1S -0.16525 -0.14186 -0.00045 0.23323 -0.14683 37 13 H 1S -0.21850 -0.09500 -0.14370 -0.13387 0.12072 38 14 H 1S -0.03735 0.26556 0.19751 0.12536 0.01060 39 15 O 1S -0.01646 0.06118 -0.14623 0.00325 0.05034 40 1PX -0.18784 0.37992 -0.12184 0.06696 -0.06343 41 1PY 0.28541 -0.11385 -0.09383 0.22310 0.07413 42 1PZ -0.04325 0.10342 0.34245 0.15050 0.10279 43 16 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0.00000 0.85119 38 14 H 1S 0.00000 0.00000 0.85532 39 15 O 1S 0.00000 0.00000 0.00000 1.87242 40 1PX 0.00000 0.00000 0.00000 0.00000 1.47773 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.52760 42 1PZ 0.00000 1.69843 43 16 S 1S 0.00000 0.00000 1.83970 44 1PX 0.00000 0.00000 0.00000 1.04412 45 1PY 0.00000 0.00000 0.00000 0.00000 0.77499 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.78098 47 1D 0 0.00000 0.08208 48 1D+1 0.00000 0.00000 0.11328 49 1D-1 0.00000 0.00000 0.00000 0.10284 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.02001 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.03650 52 17 O 1S 0.00000 1.88076 53 1PX 0.00000 0.00000 1.76445 54 1PY 0.00000 0.00000 0.00000 1.69756 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.33395 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 0.81163 57 19 H 1S 0.00000 0.84462 Gross orbital populations: 1 1 1 C 1S 1.10457 2 1PX 1.02915 3 1PY 1.00168 4 1PZ 0.98468 5 2 C 1S 1.10940 6 1PX 0.98360 7 1PY 1.07145 8 1PZ 1.03683 9 3 C 1S 1.07731 10 1PX 0.92297 11 1PY 0.93862 12 1PZ 0.96129 13 4 C 1S 1.10271 14 1PX 0.97877 15 1PY 0.98052 16 1PZ 1.02933 17 5 C 1S 1.10521 18 1PX 0.97057 19 1PY 1.06457 20 1PZ 1.00270 21 6 C 1S 1.10432 22 1PX 1.04532 23 1PY 0.99285 24 1PZ 1.01563 25 7 H 1S 0.80809 26 8 H 1S 0.85478 27 9 H 1S 0.84844 28 10 C 1S 1.13506 29 1PX 1.10902 30 1PY 1.16214 31 1PZ 1.18727 32 11 C 1S 1.09564 33 1PX 0.83158 34 1PY 0.99240 35 1PZ 1.09879 36 12 H 1S 0.85257 37 13 H 1S 0.85119 38 14 H 1S 0.85532 39 15 O 1S 1.87242 40 1PX 1.47773 41 1PY 1.52760 42 1PZ 1.69843 43 16 S 1S 1.83970 44 1PX 1.04412 45 1PY 0.77499 46 1PZ 0.78098 47 1D 0 0.08208 48 1D+1 0.11328 49 1D-1 0.10284 50 1D+2 0.02001 51 1D-2 0.03650 52 17 O 1S 1.88076 53 1PX 1.76445 54 1PY 1.69756 55 1PZ 1.33395 56 18 H 1S 0.81163 57 19 H 1S 0.84462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.120081 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201278 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900188 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.091330 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143054 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158120 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.808087 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854779 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848439 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.593485 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.018407 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852568 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.851190 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.855323 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.576191 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.794509 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.676717 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811634 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.844620 Mulliken charges: 1 1 C -0.120081 2 C -0.201278 3 C 0.099812 4 C -0.091330 5 C -0.143054 6 C -0.158120 7 H 0.191913 8 H 0.145221 9 H 0.151561 10 C -0.593485 11 C -0.018407 12 H 0.147432 13 H 0.148810 14 H 0.144677 15 O -0.576191 16 S 1.205491 17 O -0.676717 18 H 0.188366 19 H 0.155380 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025140 2 C -0.049717 3 C 0.099812 4 C -0.091330 5 C 0.004379 6 C -0.009310 10 C -0.213207 11 C 0.281649 15 O -0.576191 16 S 1.205491 17 O -0.676717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2456 Y= -1.0094 Z= -2.5146 Tot= 2.9822 N-N= 3.426609461893D+02 E-N=-6.137048676053D+02 KE=-3.439129510585D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165269 -0.926911 2 O -1.103947 -1.091308 3 O -1.066686 -0.927275 4 O -1.002790 -1.000550 5 O -0.978025 -0.940674 6 O -0.916759 -0.881760 7 O -0.857308 -0.835345 8 O -0.809548 -0.725004 9 O -0.784048 -0.774262 10 O -0.706167 -0.674612 11 O -0.647703 -0.582625 12 O -0.614219 -0.547295 13 O -0.589978 -0.530126 14 O -0.586604 -0.571829 15 O -0.570731 -0.568304 16 O -0.545121 -0.492511 17 O -0.534210 -0.463011 18 O -0.525345 -0.505628 19 O -0.514043 -0.447770 20 O -0.488511 -0.431486 21 O -0.474903 -0.411030 22 O -0.469501 -0.427656 23 O -0.452329 -0.386248 24 O -0.446985 -0.414060 25 O -0.409621 -0.298058 26 O -0.393342 -0.287585 27 O -0.358199 -0.391799 28 O -0.346898 -0.384930 29 O -0.331116 -0.275997 30 V 0.004910 -0.274137 31 V 0.005874 -0.273591 32 V 0.006973 -0.123747 33 V 0.023128 -0.152994 34 V 0.044902 -0.128395 35 V 0.091008 -0.244151 36 V 0.114079 -0.130332 37 V 0.125288 -0.211487 38 V 0.139709 -0.201899 39 V 0.162949 -0.227251 40 V 0.171903 -0.207800 41 V 0.175407 -0.171876 42 V 0.179513 -0.217549 43 V 0.181524 -0.229182 44 V 0.186494 -0.199605 45 V 0.193766 -0.244134 46 V 0.200653 -0.164182 47 V 0.201420 -0.246054 48 V 0.204754 -0.198268 49 V 0.208928 -0.192593 50 V 0.210133 -0.237897 51 V 0.214491 -0.210569 52 V 0.221206 -0.229060 53 V 0.223276 -0.215084 54 V 0.223736 -0.137414 55 V 0.226870 -0.172702 56 V 0.228736 -0.130777 57 V 0.263729 -0.029225 Total kinetic energy from orbitals=-3.439129510585D+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 -0.000029294 -0.000175335 0.000029018 2 6 -0.001677500 0.000214366 0.000441450 3 6 -0.002631974 0.001365619 0.000331714 4 6 0.000107416 -0.000303494 0.000090145 5 6 -0.000060413 -0.000038798 0.000073240 6 6 0.000000868 0.000087437 0.000020814 7 1 0.000954257 0.001060058 0.001157689 8 1 0.000000822 0.000037441 -0.000005881 9 1 -0.000099207 -0.000006446 -0.000004649 10 6 0.013698126 0.003437691 0.002484439 11 6 -0.001151904 0.000827514 0.000999497 12 1 0.000013208 -0.000029165 -0.000023529 13 1 0.000017350 -0.000021060 -0.000023249 14 1 -0.000398338 0.000100426 0.000214081 15 8 0.006801125 -0.011509748 0.002836258 16 16 -0.014843632 0.002681267 -0.014533196 17 8 -0.000192875 0.000394216 0.006037128 18 1 0.000479956 0.001042111 -0.000182513 19 1 -0.000987991 0.000835901 0.000057543 ------------------------------------------------------------------- Cartesian Forces: Max 0.014843632 RMS 0.003950440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013083821 RMS 0.001973382 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00786 0.01198 0.01430 0.01658 0.01946 Eigenvalues --- 0.02056 0.02068 0.02084 0.02127 0.02128 Eigenvalues --- 0.02149 0.04232 0.05527 0.06582 0.07121 Eigenvalues --- 0.07745 0.10111 0.10935 0.12030 0.12351 Eigenvalues --- 0.14673 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19763 0.21319 0.21945 0.22000 0.22676 Eigenvalues --- 0.24192 0.24674 0.31210 0.32351 0.32395 Eigenvalues --- 0.32483 0.32643 0.32795 0.33656 0.34830 Eigenvalues --- 0.34948 0.34952 0.35014 0.40081 0.41150 Eigenvalues --- 0.41581 0.44251 0.45130 0.45821 0.46515 Eigenvalues --- 0.94162 RFO step: Lambda=-1.45567270D-03 EMin= 7.85949173D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01260159 RMS(Int)= 0.00007718 Iteration 2 RMS(Cart)= 0.00010063 RMS(Int)= 0.00001813 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63309 -0.00003 0.00000 0.00000 0.00000 2.63309 R2 2.64545 0.00000 0.00000 0.00003 0.00003 2.64548 R3 2.05752 -0.00002 0.00000 -0.00006 -0.00006 2.05746 R4 2.66229 0.00149 0.00000 0.00338 0.00338 2.66568 R5 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R6 2.65476 -0.00077 0.00000 -0.00116 -0.00117 2.65359 R7 2.80170 0.00431 0.00000 0.01268 0.01268 2.81437 R8 2.65749 0.00004 0.00000 0.00002 0.00001 2.65750 R9 2.84449 -0.00037 0.00000 -0.00045 -0.00046 2.84402 R10 2.63350 -0.00006 0.00000 -0.00014 -0.00014 2.63336 R11 2.05952 -0.00003 0.00000 -0.00009 -0.00009 2.05942 R12 2.05652 -0.00003 0.00000 -0.00008 -0.00008 2.05644 R13 2.09684 -0.00126 0.00000 -0.00385 -0.00385 2.09299 R14 3.51489 -0.01308 0.00000 -0.05995 -0.05994 3.45495 R15 2.09414 -0.00099 0.00000 -0.00302 -0.00302 2.09112 R16 2.10127 0.00015 0.00000 0.00045 0.00045 2.10172 R17 2.68268 0.00341 0.00000 0.00798 0.00799 2.69067 R18 2.09969 0.00076 0.00000 0.00231 0.00231 2.10200 R19 3.24623 -0.01093 0.00000 -0.03310 -0.03309 3.21314 R20 2.74772 0.00605 0.00000 0.00641 0.00641 2.75413 A1 2.09269 -0.00004 0.00000 -0.00004 -0.00004 2.09265 A2 2.09555 0.00005 0.00000 0.00021 0.00021 2.09575 A3 2.09495 -0.00001 0.00000 -0.00017 -0.00017 2.09478 A4 2.10870 0.00012 0.00000 0.00066 0.00066 2.10935 A5 2.08658 -0.00016 0.00000 -0.00095 -0.00095 2.08563 A6 2.08790 0.00004 0.00000 0.00029 0.00029 2.08820 A7 2.08045 -0.00059 0.00000 -0.00209 -0.00209 2.07835 A8 2.04587 0.00229 0.00000 0.00953 0.00954 2.05541 A9 2.15659 -0.00169 0.00000 -0.00733 -0.00735 2.14924 A10 2.08622 0.00050 0.00000 0.00165 0.00166 2.08788 A11 2.15995 -0.00094 0.00000 -0.00331 -0.00334 2.15661 A12 2.03665 0.00043 0.00000 0.00172 0.00174 2.03840 A13 2.10888 0.00005 0.00000 0.00000 0.00000 2.10887 A14 2.08862 -0.00004 0.00000 -0.00009 -0.00009 2.08853 A15 2.08569 -0.00001 0.00000 0.00009 0.00009 2.08578 A16 2.08943 -0.00003 0.00000 -0.00017 -0.00018 2.08926 A17 2.09658 0.00001 0.00000 0.00001 0.00001 2.09660 A18 2.09717 0.00003 0.00000 0.00016 0.00016 2.09733 A19 1.91969 0.00075 0.00000 0.00422 0.00422 1.92391 A20 1.97848 0.00074 0.00000 0.00053 0.00053 1.97901 A21 1.94270 -0.00019 0.00000 0.00424 0.00422 1.94692 A22 1.87715 -0.00156 0.00000 -0.01083 -0.01085 1.86629 A23 1.85337 0.00042 0.00000 0.00505 0.00501 1.85839 A24 1.88704 -0.00025 0.00000 -0.00349 -0.00347 1.88357 A25 1.92890 -0.00030 0.00000 -0.00319 -0.00322 1.92567 A26 2.00812 -0.00092 0.00000 -0.00516 -0.00517 2.00295 A27 1.95184 -0.00025 0.00000 -0.00257 -0.00254 1.94931 A28 1.88511 0.00062 0.00000 0.00285 0.00285 1.88797 A29 1.90876 -0.00012 0.00000 -0.00190 -0.00192 1.90684 A30 1.77360 0.00111 0.00000 0.01109 0.01108 1.78468 A31 2.05091 0.00014 0.00000 -0.00566 -0.00561 2.04529 A32 1.67627 0.00281 0.00000 0.00912 0.00908 1.68536 A33 1.88131 -0.00042 0.00000 -0.00182 -0.00179 1.87952 A34 1.92036 -0.00036 0.00000 -0.00192 -0.00190 1.91847 D1 0.00024 -0.00005 0.00000 -0.00013 -0.00014 0.00010 D2 3.13881 -0.00001 0.00000 -0.00048 -0.00049 3.13832 D3 -3.13925 -0.00004 0.00000 -0.00036 -0.00036 -3.13961 D4 -0.00068 -0.00001 0.00000 -0.00071 -0.00071 -0.00139 D5 -0.00156 -0.00003 0.00000 -0.00014 -0.00014 -0.00171 D6 -3.14048 0.00001 0.00000 -0.00070 -0.00070 -3.14117 D7 3.13793 -0.00004 0.00000 0.00008 0.00008 3.13800 D8 -0.00099 0.00000 0.00000 -0.00048 -0.00048 -0.00146 D9 -0.00060 0.00011 0.00000 0.00047 0.00048 -0.00013 D10 -3.11755 -0.00009 0.00000 -0.00417 -0.00420 -3.12174 D11 -3.13917 0.00007 0.00000 0.00082 0.00083 -3.13834 D12 0.02707 -0.00012 0.00000 -0.00382 -0.00384 0.02323 D13 0.00227 -0.00009 0.00000 -0.00053 -0.00053 0.00174 D14 3.11410 -0.00026 0.00000 0.00221 0.00220 3.11630 D15 3.11756 0.00018 0.00000 0.00468 0.00467 3.12222 D16 -0.05380 0.00001 0.00000 0.00742 0.00740 -0.04641 D17 1.42728 0.00045 0.00000 0.01625 0.01626 1.44354 D18 -2.75378 -0.00050 0.00000 0.00574 0.00571 -2.74807 D19 -0.62193 -0.00042 0.00000 0.00476 0.00474 -0.61719 D20 -1.68849 0.00023 0.00000 0.01129 0.01129 -1.67720 D21 0.41363 -0.00073 0.00000 0.00078 0.00074 0.41438 D22 2.54548 -0.00065 0.00000 -0.00020 -0.00023 2.54525 D23 -0.00365 0.00000 0.00000 0.00026 0.00026 -0.00339 D24 3.13571 -0.00002 0.00000 0.00128 0.00128 3.13699 D25 -3.11754 0.00019 0.00000 -0.00221 -0.00220 -3.11975 D26 0.02182 0.00017 0.00000 -0.00119 -0.00118 0.02063 D27 -1.89698 0.00005 0.00000 -0.00333 -0.00331 -1.90029 D28 0.24350 -0.00005 0.00000 -0.00591 -0.00588 0.23762 D29 2.25527 0.00059 0.00000 0.00314 0.00316 2.25842 D30 1.21562 -0.00012 0.00000 -0.00066 -0.00065 1.21498 D31 -2.92708 -0.00022 0.00000 -0.00323 -0.00322 -2.93031 D32 -0.91532 0.00042 0.00000 0.00581 0.00582 -0.90950 D33 0.00329 0.00006 0.00000 0.00007 0.00008 0.00337 D34 -3.14099 0.00001 0.00000 0.00063 0.00064 -3.14035 D35 -3.13607 0.00008 0.00000 -0.00094 -0.00094 -3.13701 D36 0.00284 0.00004 0.00000 -0.00038 -0.00038 0.00245 D37 -0.79905 -0.00079 0.00000 -0.01429 -0.01432 -0.81336 D38 1.17855 -0.00017 0.00000 -0.01323 -0.01323 1.16532 D39 1.32702 -0.00046 0.00000 -0.01625 -0.01627 1.31075 D40 -2.97856 0.00015 0.00000 -0.01518 -0.01519 -2.99375 D41 -2.96158 -0.00087 0.00000 -0.01753 -0.01754 -2.97913 D42 -0.98398 -0.00026 0.00000 -0.01646 -0.01646 -1.00044 D43 -0.86335 0.00045 0.00000 -0.00003 0.00003 -0.86332 D44 1.30042 -0.00011 0.00000 -0.00563 -0.00561 1.29481 D45 -2.97545 0.00049 0.00000 -0.00163 -0.00157 -2.97702 D46 1.07050 0.00084 0.00000 0.01479 0.01484 1.08534 D47 -0.87460 0.00017 0.00000 0.01333 0.01335 -0.86125 Item Value Threshold Converged? Maximum Force 0.013084 0.000450 NO RMS Force 0.001973 0.000300 NO Maximum Displacement 0.074399 0.001800 NO RMS Displacement 0.012598 0.001200 NO Predicted change in Energy=-7.341211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.959491 -0.858483 0.137219 2 6 0 -1.721575 -1.443339 -0.121600 3 6 0 -0.558963 -0.653437 -0.240863 4 6 0 -0.662222 0.739381 -0.095169 5 6 0 -1.915846 1.319812 0.167851 6 6 0 -3.058536 0.530420 0.281886 7 1 0 0.811556 -1.531457 -1.632387 8 1 0 -3.848414 -1.480464 0.228641 9 1 0 -1.651560 -2.524508 -0.229886 10 6 0 0.723397 -1.347575 -0.543758 11 6 0 0.515304 1.673531 -0.171293 12 1 0 -1.995972 2.400296 0.285316 13 1 0 -4.023432 0.991031 0.484462 14 1 0 0.748397 2.084375 0.835597 15 8 0 1.703302 1.093679 -0.700217 16 16 0 2.200758 -0.393740 -0.043546 17 8 0 2.206418 -0.316947 1.411840 18 1 0 0.775286 -2.337981 -0.052936 19 1 0 0.328627 2.513646 -0.876021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393370 0.000000 3 C 2.438755 1.410615 0.000000 4 C 2.807956 2.426353 1.404219 0.000000 5 C 2.415596 2.785054 2.429380 1.406291 0.000000 6 C 1.399926 2.417849 2.814720 2.434780 1.393514 7 H 4.219621 2.950762 2.141397 3.113160 4.336970 8 H 1.088761 2.155804 3.424163 3.896714 3.402948 9 H 2.149672 1.088832 2.166748 3.413196 3.873866 10 C 3.777117 2.482997 1.489302 2.544908 3.819286 11 C 4.310508 3.836792 2.563917 1.504992 2.480046 12 H 3.401462 3.874842 3.415720 2.163861 1.089800 13 H 2.161771 3.404705 3.902937 3.420093 2.156446 14 H 4.785037 4.411547 3.219249 2.159902 2.851075 15 O 5.123854 4.301283 2.895041 2.467248 3.728661 16 S 5.184287 4.061089 2.778927 3.079494 4.464009 17 O 5.348322 4.364554 3.239134 3.408226 4.606469 18 H 4.021646 2.653189 2.157133 3.396817 4.546469 19 H 4.817638 4.519979 3.349874 2.177046 2.748194 6 7 8 9 10 6 C 0.000000 7 H 4.784704 0.000000 8 H 2.161110 5.018102 0.000000 9 H 3.402070 3.003348 2.475165 0.000000 10 C 4.302508 1.107563 4.638504 2.669103 0.000000 11 C 3.779471 3.534756 5.399043 4.724644 3.051084 12 H 2.150694 5.197930 4.300587 4.963643 4.704133 13 H 1.088221 5.849881 2.490856 4.300592 5.390613 14 H 4.148988 4.378261 5.848686 5.304418 3.698854 15 O 4.894577 2.924977 6.189550 4.956570 2.635226 16 S 5.349780 2.397644 6.152035 4.406274 1.828280 17 O 5.451107 3.562021 6.278115 4.738417 2.661938 18 H 4.799794 1.773826 4.710968 2.440428 1.106572 19 H 4.092286 4.143448 5.883949 5.451755 3.895545 11 12 13 14 15 11 C 0.000000 12 H 2.653901 0.000000 13 H 4.636373 2.477152 0.000000 14 H 1.112183 2.816766 4.908059 0.000000 15 O 1.423842 4.045139 5.848887 2.062048 0.000000 16 S 2.670333 5.052457 6.398197 3.003880 1.700322 17 O 3.054207 5.129576 6.432875 2.867792 2.589166 18 H 4.021669 5.499595 5.865050 4.510813 3.613374 19 H 1.112332 2.601022 4.807254 1.813867 1.984172 16 17 18 19 16 S 0.000000 17 O 1.457422 0.000000 18 H 2.410836 2.877201 0.000000 19 H 3.556793 4.095444 4.941179 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 -2.956204 -0.860281 0.128529 2 6 0 -1.717335 -1.443164 -0.130183 3 6 0 -0.555730 -0.651547 -0.247876 4 6 0 -0.660977 0.740968 -0.100717 5 6 0 -1.915550 1.319400 0.162182 6 6 0 -3.057230 0.528327 0.274660 7 1 0 0.816825 -1.526169 -1.639533 8 1 0 -3.844332 -1.483572 0.218731 9 1 0 -1.645780 -2.524117 -0.239613 10 6 0 0.727758 -1.343604 -0.550757 11 6 0 0.515321 1.676805 -0.175104 12 1 0 -1.997220 2.399644 0.280784 13 1 0 -4.022876 0.987399 0.477157 14 1 0 0.747245 2.086861 0.832377 15 8 0 1.704426 1.099155 -0.703945 16 16 0 2.203515 -0.388304 -0.048605 17 8 0 2.208193 -0.313102 1.406868 18 1 0 0.780702 -2.334475 -0.060990 19 1 0 0.327923 2.517438 -0.879022 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1443901 0.7380380 0.6169338 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 343.1877695930 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\Products\Endo\MIN(GS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001104 0.001567 0.000156 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) = -0.778701736918E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-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 0.000382286 -0.000242199 -0.000076586 2 6 0.000642650 0.000575204 0.000044272 3 6 -0.002106033 -0.001787551 -0.000108790 4 6 0.000262740 -0.000334561 -0.000359117 5 6 -0.000229910 -0.000035457 0.000020000 6 6 0.000149460 0.000263664 0.000000836 7 1 -0.000878437 -0.000220425 -0.000757045 8 1 0.000011462 -0.000010651 -0.000000289 9 1 0.000153564 0.000082909 -0.000050923 10 6 0.003405677 0.001701319 0.001327214 11 6 -0.001181457 0.001560529 0.000214177 12 1 0.000028617 -0.000000655 0.000028125 13 1 -0.000007920 -0.000000056 0.000013663 14 1 0.000268387 0.000001227 -0.000082490 15 8 0.002444080 -0.003783190 0.001609664 16 16 -0.002614842 0.002574667 -0.007213523 17 8 0.000273387 0.000585781 0.005185709 18 1 -0.001175404 -0.000671264 -0.000026104 19 1 0.000171693 -0.000259291 0.000231206 ------------------------------------------------------------------- Cartesian Forces: Max 0.007213523 RMS 0.001613349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005210393 RMS 0.000732384 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 Update second derivatives using D2CorX and points 1 2 DE= -8.31D-04 DEPred=-7.34D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 9.06D-02 DXNew= 5.0454D-01 2.7190D-01 Trust test= 1.13D+00 RLast= 9.06D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00795 0.01200 0.01433 0.01657 0.01968 Eigenvalues --- 0.02057 0.02068 0.02085 0.02127 0.02128 Eigenvalues --- 0.02149 0.04228 0.05547 0.06603 0.07177 Eigenvalues --- 0.07781 0.10278 0.10894 0.12113 0.12309 Eigenvalues --- 0.14590 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.19682 0.19894 0.21684 0.22000 0.22733 Eigenvalues --- 0.24527 0.24658 0.28641 0.31384 0.32395 Eigenvalues --- 0.32505 0.32725 0.33009 0.34174 0.34830 Eigenvalues --- 0.34950 0.34952 0.35014 0.39894 0.41251 Eigenvalues --- 0.41632 0.44607 0.45135 0.45876 0.46549 Eigenvalues --- 0.92366 RFO step: Lambda=-1.65467494D-04 EMin= 7.94691507D-03 Quartic linear search produced a step of 0.14126. Iteration 1 RMS(Cart)= 0.00331119 RMS(Int)= 0.00002069 Iteration 2 RMS(Cart)= 0.00001745 RMS(Int)= 0.00001398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63309 -0.00031 0.00000 -0.00086 -0.00086 2.63222 R2 2.64548 0.00026 0.00000 0.00063 0.00063 2.64611 R3 2.05746 0.00000 -0.00001 -0.00001 -0.00002 2.05744 R4 2.66568 -0.00131 0.00048 -0.00357 -0.00310 2.66258 R5 2.05759 -0.00007 0.00000 -0.00022 -0.00022 2.05737 R6 2.65359 0.00024 -0.00017 0.00063 0.00046 2.65405 R7 2.81437 -0.00008 0.00179 -0.00093 0.00086 2.81523 R8 2.65750 0.00000 0.00000 0.00011 0.00012 2.65762 R9 2.84402 0.00063 -0.00007 0.00249 0.00242 2.84644 R10 2.63336 -0.00016 -0.00002 -0.00032 -0.00034 2.63302 R11 2.05942 0.00000 -0.00001 0.00000 -0.00001 2.05941 R12 2.05644 0.00001 -0.00001 0.00003 0.00002 2.05646 R13 2.09299 0.00071 -0.00054 0.00260 0.00206 2.09505 R14 3.45495 -0.00087 -0.00847 -0.00256 -0.01102 3.44393 R15 2.09112 0.00053 -0.00043 0.00195 0.00152 2.09264 R16 2.10172 -0.00002 0.00006 -0.00008 -0.00001 2.10171 R17 2.69067 0.00115 0.00113 0.00318 0.00431 2.69498 R18 2.10200 -0.00037 0.00033 -0.00137 -0.00105 2.10096 R19 3.21314 -0.00377 -0.00467 -0.01193 -0.01661 3.19654 R20 2.75413 0.00521 0.00091 0.00614 0.00704 2.76117 A1 2.09265 0.00006 -0.00001 0.00015 0.00014 2.09279 A2 2.09575 -0.00004 0.00003 -0.00019 -0.00016 2.09559 A3 2.09478 -0.00001 -0.00002 0.00004 0.00002 2.09480 A4 2.10935 -0.00008 0.00009 -0.00071 -0.00062 2.10874 A5 2.08563 0.00021 -0.00013 0.00159 0.00146 2.08709 A6 2.08820 -0.00013 0.00004 -0.00088 -0.00084 2.08736 A7 2.07835 0.00046 -0.00030 0.00210 0.00180 2.08016 A8 2.05541 0.00020 0.00135 0.00051 0.00186 2.05727 A9 2.14924 -0.00066 -0.00104 -0.00259 -0.00364 2.14559 A10 2.08788 -0.00024 0.00023 -0.00131 -0.00107 2.08680 A11 2.15661 0.00016 -0.00047 0.00159 0.00110 2.15771 A12 2.03840 0.00007 0.00025 -0.00039 -0.00014 2.03826 A13 2.10887 -0.00018 0.00000 -0.00041 -0.00041 2.10846 A14 2.08853 0.00007 -0.00001 0.00003 0.00002 2.08855 A15 2.08578 0.00011 0.00001 0.00038 0.00039 2.08617 A16 2.08926 -0.00001 -0.00002 0.00018 0.00015 2.08941 A17 2.09660 0.00000 0.00000 -0.00011 -0.00011 2.09649 A18 2.09733 0.00001 0.00002 -0.00007 -0.00005 2.09728 A19 1.92391 -0.00064 0.00060 -0.00910 -0.00853 1.91538 A20 1.97901 0.00025 0.00007 0.00250 0.00259 1.98160 A21 1.94692 -0.00100 0.00060 -0.00897 -0.00840 1.93852 A22 1.86629 0.00042 -0.00153 0.00696 0.00543 1.87172 A23 1.85839 -0.00002 0.00071 -0.00205 -0.00144 1.85694 A24 1.88357 0.00105 -0.00049 0.01130 0.01081 1.89438 A25 1.92567 0.00033 -0.00046 0.00203 0.00156 1.92724 A26 2.00295 -0.00051 -0.00073 -0.00088 -0.00162 2.00133 A27 1.94931 0.00023 -0.00036 0.00173 0.00138 1.95068 A28 1.88797 -0.00014 0.00040 -0.00265 -0.00225 1.88572 A29 1.90684 -0.00009 -0.00027 0.00024 -0.00004 1.90680 A30 1.78468 0.00015 0.00156 -0.00074 0.00082 1.78550 A31 2.04529 0.00027 -0.00079 0.00239 0.00159 2.04689 A32 1.68536 0.00068 0.00128 0.00473 0.00601 1.69136 A33 1.87952 0.00037 -0.00025 0.00395 0.00370 1.88322 A34 1.91847 -0.00028 -0.00027 -0.00164 -0.00192 1.91654 D1 0.00010 -0.00001 -0.00002 -0.00032 -0.00034 -0.00024 D2 3.13832 0.00003 -0.00007 0.00020 0.00013 3.13845 D3 -3.13961 -0.00002 -0.00005 0.00013 0.00008 -3.13953 D4 -0.00139 0.00003 -0.00010 0.00065 0.00055 -0.00084 D5 -0.00171 -0.00002 -0.00002 0.00029 0.00027 -0.00144 D6 -3.14117 0.00001 -0.00010 0.00112 0.00102 -3.14015 D7 3.13800 -0.00002 0.00001 -0.00016 -0.00015 3.13786 D8 -0.00146 0.00002 -0.00007 0.00067 0.00060 -0.00086 D9 -0.00013 0.00006 0.00007 -0.00017 -0.00010 -0.00023 D10 -3.12174 0.00004 -0.00059 -0.00099 -0.00159 -3.12333 D11 -3.13834 0.00001 0.00012 -0.00070 -0.00058 -3.13892 D12 0.02323 -0.00001 -0.00054 -0.00152 -0.00206 0.02116 D13 0.00174 -0.00007 -0.00007 0.00068 0.00060 0.00234 D14 3.11630 -0.00019 0.00031 -0.00436 -0.00405 3.11224 D15 3.12222 -0.00004 0.00066 0.00158 0.00224 3.12446 D16 -0.04641 -0.00016 0.00104 -0.00346 -0.00242 -0.04882 D17 1.44354 -0.00056 0.00230 -0.00618 -0.00385 1.43969 D18 -2.74807 -0.00030 0.00081 -0.00204 -0.00123 -2.74930 D19 -0.61719 0.00051 0.00067 0.00787 0.00851 -0.60869 D20 -1.67720 -0.00059 0.00159 -0.00709 -0.00546 -1.68267 D21 0.41438 -0.00034 0.00010 -0.00296 -0.00285 0.41153 D22 2.54525 0.00048 -0.00003 0.00696 0.00689 2.55214 D23 -0.00339 0.00004 0.00004 -0.00071 -0.00067 -0.00406 D24 3.13699 -0.00003 0.00018 -0.00241 -0.00223 3.13476 D25 -3.11975 0.00015 -0.00031 0.00396 0.00365 -3.11610 D26 0.02063 0.00008 -0.00017 0.00226 0.00210 0.02273 D27 -1.90029 0.00020 -0.00047 0.00497 0.00451 -1.89578 D28 0.23762 -0.00010 -0.00083 0.00240 0.00158 0.23919 D29 2.25842 -0.00008 0.00045 0.00208 0.00253 2.26095 D30 1.21498 0.00008 -0.00009 0.00005 -0.00004 1.21494 D31 -2.93031 -0.00022 -0.00046 -0.00252 -0.00297 -2.93328 D32 -0.90950 -0.00020 0.00082 -0.00284 -0.00202 -0.91152 D33 0.00337 0.00001 0.00001 0.00022 0.00023 0.00360 D34 -3.14035 -0.00003 0.00009 -0.00061 -0.00052 -3.14087 D35 -3.13701 0.00007 -0.00013 0.00192 0.00179 -3.13523 D36 0.00245 0.00004 -0.00005 0.00109 0.00103 0.00349 D37 -0.81336 -0.00013 -0.00202 0.00504 0.00302 -0.81035 D38 1.16532 -0.00007 -0.00187 0.00618 0.00433 1.16965 D39 1.31075 -0.00049 -0.00230 0.00002 -0.00230 1.30845 D40 -2.99375 -0.00042 -0.00215 0.00116 -0.00099 -2.99474 D41 -2.97913 0.00020 -0.00248 0.00648 0.00400 -2.97512 D42 -1.00044 0.00027 -0.00233 0.00763 0.00532 -0.99513 D43 -0.86332 0.00007 0.00000 0.00322 0.00323 -0.86009 D44 1.29481 0.00004 -0.00079 0.00319 0.00241 1.29721 D45 -2.97702 -0.00004 -0.00022 0.00207 0.00186 -2.97516 D46 1.08534 0.00004 0.00210 -0.00659 -0.00449 1.08085 D47 -0.86125 -0.00059 0.00189 -0.01254 -0.01065 -0.87190 Item Value Threshold Converged? Maximum Force 0.005210 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.015597 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-9.601132D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958527 -0.859762 0.136939 2 6 0 -1.720827 -1.444177 -0.121452 3 6 0 -0.560397 -0.654114 -0.241520 4 6 0 -0.662609 0.739213 -0.097628 5 6 0 -1.916304 1.319509 0.165673 6 6 0 -3.058277 0.529529 0.280633 7 1 0 0.804284 -1.530581 -1.632123 8 1 0 -3.847049 -1.482165 0.229257 9 1 0 -1.648900 -2.525148 -0.229291 10 6 0 0.724700 -1.345214 -0.541978 11 6 0 0.516273 1.674008 -0.170104 12 1 0 -1.996429 2.399897 0.283979 13 1 0 -4.023294 0.989618 0.483883 14 1 0 0.749741 2.083031 0.837433 15 8 0 1.706505 1.091221 -0.696924 16 16 0 2.196869 -0.391623 -0.047305 17 8 0 2.211391 -0.312545 1.411630 18 1 0 0.767033 -2.337530 -0.052283 19 1 0 0.332853 2.515070 -0.873683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392913 0.000000 3 C 2.436503 1.408976 0.000000 4 C 2.807666 2.426435 1.404462 0.000000 5 C 2.415839 2.785429 2.428884 1.406351 0.000000 6 C 1.400260 2.417841 2.813015 2.434394 1.393336 7 H 4.211689 2.943769 2.136428 3.107798 4.330899 8 H 1.088752 2.155286 3.421897 3.896414 3.403116 9 H 2.150060 1.088716 2.164661 3.412647 3.874131 10 C 3.776606 2.483393 1.489755 2.543012 3.817909 11 C 4.311439 3.837977 2.566023 1.506273 2.481098 12 H 3.401857 3.875207 3.415452 2.163925 1.089795 13 H 2.162014 3.404576 3.901245 3.419805 2.156268 14 H 4.785601 4.411843 3.220646 2.162156 2.853423 15 O 5.124859 4.301862 2.896969 2.468960 3.731077 16 S 5.179885 4.057304 2.776534 3.075376 4.459992 17 O 5.352788 4.369585 3.245364 3.412320 4.610193 18 H 4.012406 2.644298 2.152155 3.392975 4.541117 19 H 4.821207 4.523173 3.352798 2.178732 2.751061 6 7 8 9 10 6 C 0.000000 7 H 4.777244 0.000000 8 H 2.161415 5.010187 0.000000 9 H 3.402560 2.995866 2.475871 0.000000 10 C 4.301426 1.108652 4.638368 2.669082 0.000000 11 C 3.780265 3.534097 5.399954 4.724870 3.049170 12 H 2.150769 5.192696 4.300953 4.963899 4.702404 13 H 1.088233 5.842464 2.491106 4.301156 5.389553 14 H 4.150228 4.377199 5.849016 5.303460 3.695438 15 O 4.896351 2.926166 6.190484 4.955356 2.631381 16 S 5.345337 2.397534 6.147741 4.401703 1.822449 17 O 5.455056 3.567631 6.282572 4.742371 2.663314 18 H 4.792061 1.774386 4.701135 2.429663 1.107378 19 H 4.095678 4.143039 5.887780 5.454025 3.894274 11 12 13 14 15 11 C 0.000000 12 H 2.654577 0.000000 13 H 4.637215 2.477303 0.000000 14 H 1.112176 2.819249 4.909421 0.000000 15 O 1.426124 4.048026 5.851087 2.062361 0.000000 16 S 2.665767 5.048374 6.393779 3.000142 1.691535 17 O 3.053146 5.131733 6.436430 2.864420 2.582918 18 H 4.021095 5.494816 5.857014 4.509241 3.613102 19 H 1.111778 2.603651 4.811030 1.813386 1.986330 16 17 18 19 16 S 0.000000 17 O 1.461148 0.000000 18 H 2.414749 2.886136 0.000000 19 H 3.550538 4.092306 4.940743 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 -2.956312 -0.858486 0.129939 2 6 0 -1.718362 -1.442576 -0.127987 3 6 0 -0.558042 -0.652238 -0.247302 4 6 0 -0.660619 0.741034 -0.103131 5 6 0 -1.914567 1.321001 0.159697 6 6 0 -3.056427 0.530750 0.273912 7 1 0 0.807503 -1.528085 -1.637447 8 1 0 -3.844746 -1.481100 0.221676 9 1 0 -1.646152 -2.523506 -0.236047 10 6 0 0.727349 -1.342993 -0.547298 11 6 0 0.518099 1.676097 -0.174810 12 1 0 -1.994979 2.401343 0.278219 13 1 0 -4.021641 0.990585 0.476801 14 1 0 0.750988 2.084930 0.832937 15 8 0 1.708711 1.093687 -0.701188 16 16 0 2.199074 -0.389206 -0.051681 17 8 0 2.212868 -0.310471 1.407279 18 1 0 0.769654 -2.335417 -0.057817 19 1 0 0.334843 2.517286 -0.878279 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1471843 0.7382568 0.6171621 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 343.2323823752 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\Products\Endo\MIN(GS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000522 -0.000140 0.000423 Ang= 0.08 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) = -0.779848194073E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-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 -0.000250287 0.000216371 0.000061083 2 6 0.000160594 -0.000114219 -0.000078726 3 6 -0.000618814 -0.000164039 0.000068146 4 6 0.000600743 0.000370963 0.000020413 5 6 0.000168582 0.000067596 -0.000025588 6 6 -0.000063591 -0.000150049 -0.000007746 7 1 -0.000186811 -0.000276383 -0.000476009 8 1 -0.000041047 0.000011089 0.000011814 9 1 -0.000019774 -0.000080026 -0.000003473 10 6 0.000531160 0.000303208 0.000524076 11 6 -0.001140432 0.000689810 -0.000122927 12 1 0.000002191 0.000010838 -0.000028844 13 1 -0.000019005 -0.000016973 -0.000005624 14 1 0.000131467 -0.000113971 -0.000110430 15 8 0.000346351 -0.000847542 0.000776820 16 16 0.000611060 0.000641565 -0.002958680 17 8 -0.000162421 0.000157302 0.002280289 18 1 -0.000190517 -0.000390570 -0.000041690 19 1 0.000140551 -0.000314966 0.000117096 ------------------------------------------------------------------- Cartesian Forces: Max 0.002958680 RMS 0.000599963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002283734 RMS 0.000289072 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= -1.15D-04 DEPred=-9.60D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-02 DXNew= 5.0454D-01 1.1210D-01 Trust test= 1.19D+00 RLast= 3.74D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00789 0.01198 0.01439 0.01657 0.01939 Eigenvalues --- 0.02055 0.02069 0.02086 0.02127 0.02128 Eigenvalues --- 0.02149 0.04173 0.05546 0.06477 0.07131 Eigenvalues --- 0.07590 0.09568 0.11017 0.12076 0.12272 Eigenvalues --- 0.15255 0.15992 0.16000 0.16000 0.16045 Eigenvalues --- 0.19450 0.20728 0.21614 0.22000 0.22723 Eigenvalues --- 0.24605 0.24892 0.26474 0.31748 0.32403 Eigenvalues --- 0.32522 0.32746 0.33482 0.34442 0.34830 Eigenvalues --- 0.34952 0.34985 0.35014 0.39920 0.41155 Eigenvalues --- 0.41853 0.44557 0.45163 0.45868 0.46943 Eigenvalues --- 0.85898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.45679078D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24339 -0.24339 Iteration 1 RMS(Cart)= 0.00241427 RMS(Int)= 0.00000910 Iteration 2 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000527 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63222 0.00030 -0.00021 0.00089 0.00068 2.63290 R2 2.64611 -0.00009 0.00015 -0.00037 -0.00022 2.64589 R3 2.05744 0.00003 0.00000 0.00010 0.00009 2.05754 R4 2.66258 0.00012 -0.00075 0.00094 0.00018 2.66276 R5 2.05737 0.00008 -0.00005 0.00030 0.00025 2.05762 R6 2.65405 0.00029 0.00011 0.00061 0.00073 2.65477 R7 2.81523 0.00056 0.00021 0.00238 0.00259 2.81782 R8 2.65762 -0.00006 0.00003 -0.00018 -0.00015 2.65747 R9 2.84644 -0.00044 0.00059 -0.00214 -0.00155 2.84489 R10 2.63302 0.00014 -0.00008 0.00035 0.00027 2.63329 R11 2.05941 0.00001 0.00000 0.00002 0.00002 2.05943 R12 2.05646 0.00001 0.00001 0.00002 0.00003 2.05649 R13 2.09505 0.00050 0.00050 0.00144 0.00194 2.09699 R14 3.44393 0.00047 -0.00268 0.00160 -0.00109 3.44284 R15 2.09264 0.00032 0.00037 0.00088 0.00125 2.09389 R16 2.10171 -0.00011 0.00000 -0.00041 -0.00041 2.10130 R17 2.69498 0.00037 0.00105 0.00092 0.00197 2.69695 R18 2.10096 -0.00034 -0.00025 -0.00102 -0.00128 2.09968 R19 3.19654 -0.00067 -0.00404 -0.00170 -0.00574 3.19079 R20 2.76117 0.00228 0.00171 0.00235 0.00406 2.76523 A1 2.09279 0.00000 0.00003 -0.00005 -0.00002 2.09277 A2 2.09559 0.00003 -0.00004 0.00031 0.00027 2.09586 A3 2.09480 -0.00004 0.00000 -0.00026 -0.00025 2.09455 A4 2.10874 -0.00007 -0.00015 -0.00008 -0.00023 2.10851 A5 2.08709 0.00001 0.00035 -0.00033 0.00003 2.08711 A6 2.08736 0.00006 -0.00020 0.00041 0.00021 2.08756 A7 2.08016 0.00002 0.00044 -0.00025 0.00019 2.08035 A8 2.05727 0.00020 0.00045 0.00065 0.00111 2.05838 A9 2.14559 -0.00022 -0.00089 -0.00044 -0.00134 2.14426 A10 2.08680 -0.00004 -0.00026 0.00000 -0.00026 2.08654 A11 2.15771 0.00020 0.00027 0.00106 0.00132 2.15903 A12 2.03826 -0.00016 -0.00003 -0.00100 -0.00103 2.03723 A13 2.10846 0.00004 -0.00010 0.00025 0.00015 2.10861 A14 2.08855 -0.00003 0.00001 -0.00016 -0.00016 2.08839 A15 2.08617 -0.00001 0.00009 -0.00008 0.00001 2.08618 A16 2.08941 0.00006 0.00004 0.00013 0.00017 2.08958 A17 2.09649 -0.00005 -0.00003 -0.00025 -0.00027 2.09621 A18 2.09728 0.00000 -0.00001 0.00012 0.00011 2.09739 A19 1.91538 -0.00022 -0.00208 -0.00089 -0.00298 1.91240 A20 1.98160 0.00005 0.00063 0.00126 0.00188 1.98348 A21 1.93852 -0.00007 -0.00205 -0.00008 -0.00214 1.93638 A22 1.87172 0.00015 0.00132 0.00068 0.00201 1.87373 A23 1.85694 -0.00012 -0.00035 -0.00219 -0.00258 1.85437 A24 1.89438 0.00021 0.00263 0.00103 0.00367 1.89805 A25 1.92724 0.00009 0.00038 0.00039 0.00077 1.92800 A26 2.00133 -0.00011 -0.00039 -0.00019 -0.00059 2.00074 A27 1.95068 0.00011 0.00033 0.00063 0.00097 1.95165 A28 1.88572 -0.00016 -0.00055 -0.00132 -0.00186 1.88386 A29 1.90680 0.00004 -0.00001 0.00115 0.00113 1.90793 A30 1.78550 0.00002 0.00020 -0.00071 -0.00051 1.78499 A31 2.04689 0.00050 0.00039 0.00445 0.00483 2.05172 A32 1.69136 -0.00008 0.00146 0.00028 0.00172 1.69309 A33 1.88322 -0.00027 0.00090 -0.00301 -0.00210 1.88112 A34 1.91654 -0.00013 -0.00047 -0.00169 -0.00216 1.91438 D1 -0.00024 0.00002 -0.00008 0.00063 0.00054 0.00030 D2 3.13845 0.00004 0.00003 0.00097 0.00100 3.13945 D3 -3.13953 -0.00001 0.00002 -0.00010 -0.00008 -3.13960 D4 -0.00084 0.00002 0.00013 0.00024 0.00038 -0.00046 D5 -0.00144 -0.00002 0.00007 -0.00061 -0.00054 -0.00198 D6 -3.14015 -0.00002 0.00025 -0.00103 -0.00078 -3.14093 D7 3.13786 0.00000 -0.00004 0.00011 0.00008 3.13793 D8 -0.00086 0.00000 0.00015 -0.00031 -0.00016 -0.00102 D9 -0.00023 0.00002 -0.00003 0.00013 0.00011 -0.00012 D10 -3.12333 0.00010 -0.00039 0.00230 0.00191 -3.12142 D11 -3.13892 -0.00001 -0.00014 -0.00020 -0.00035 -3.13927 D12 0.02116 0.00007 -0.00050 0.00196 0.00146 0.02262 D13 0.00234 -0.00005 0.00015 -0.00090 -0.00075 0.00159 D14 3.11224 -0.00004 -0.00099 0.00113 0.00015 3.11239 D15 3.12446 -0.00012 0.00054 -0.00316 -0.00262 3.12184 D16 -0.04882 -0.00012 -0.00059 -0.00113 -0.00172 -0.05054 D17 1.43969 -0.00020 -0.00094 -0.00449 -0.00541 1.43428 D18 -2.74930 -0.00014 -0.00030 -0.00341 -0.00371 -2.75301 D19 -0.60869 0.00013 0.00207 -0.00119 0.00087 -0.60782 D20 -1.68267 -0.00012 -0.00133 -0.00224 -0.00356 -1.68622 D21 0.41153 -0.00006 -0.00069 -0.00117 -0.00186 0.40967 D22 2.55214 0.00020 0.00168 0.00106 0.00272 2.55486 D23 -0.00406 0.00004 -0.00016 0.00092 0.00076 -0.00330 D24 3.13476 0.00003 -0.00054 0.00183 0.00129 3.13605 D25 -3.11610 0.00003 0.00089 -0.00101 -0.00012 -3.11622 D26 0.02273 0.00002 0.00051 -0.00010 0.00041 0.02314 D27 -1.89578 0.00007 0.00110 0.00046 0.00156 -1.89421 D28 0.23919 -0.00015 0.00038 -0.00111 -0.00072 0.23847 D29 2.26095 -0.00012 0.00061 -0.00170 -0.00109 2.25986 D30 1.21494 0.00008 -0.00001 0.00246 0.00245 1.21739 D31 -2.93328 -0.00014 -0.00072 0.00089 0.00016 -2.93312 D32 -0.91152 -0.00012 -0.00049 0.00029 -0.00020 -0.91173 D33 0.00360 -0.00001 0.00006 -0.00016 -0.00011 0.00350 D34 -3.14087 -0.00001 -0.00013 0.00026 0.00013 -3.14074 D35 -3.13523 0.00000 0.00043 -0.00107 -0.00064 -3.13586 D36 0.00349 0.00000 0.00025 -0.00065 -0.00040 0.00309 D37 -0.81035 0.00027 0.00073 0.00476 0.00549 -0.80485 D38 1.16965 0.00003 0.00105 0.00221 0.00327 1.17292 D39 1.30845 0.00013 -0.00056 0.00490 0.00433 1.31278 D40 -2.99474 -0.00012 -0.00024 0.00236 0.00211 -2.99263 D41 -2.97512 0.00017 0.00097 0.00321 0.00418 -2.97094 D42 -0.99513 -0.00008 0.00129 0.00066 0.00196 -0.99317 D43 -0.86009 0.00010 0.00079 0.00345 0.00424 -0.85585 D44 1.29721 0.00002 0.00059 0.00281 0.00340 1.30062 D45 -2.97516 0.00001 0.00045 0.00325 0.00371 -2.97145 D46 1.08085 -0.00022 -0.00109 -0.00524 -0.00634 1.07451 D47 -0.87190 0.00015 -0.00259 -0.00160 -0.00419 -0.87608 Item Value Threshold Converged? Maximum Force 0.002284 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.011735 0.001800 NO RMS Displacement 0.002412 0.001200 NO Predicted change in Energy=-1.647215D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.959174 -0.859589 0.136953 2 6 0 -1.721063 -1.444570 -0.120105 3 6 0 -0.560441 -0.654514 -0.239503 4 6 0 -0.662516 0.739275 -0.096238 5 6 0 -1.916547 1.319652 0.164858 6 6 0 -3.058804 0.529744 0.279182 7 1 0 0.800761 -1.532316 -1.632359 8 1 0 -3.848136 -1.481522 0.228784 9 1 0 -1.649323 -2.525703 -0.227767 10 6 0 0.726459 -1.344676 -0.541188 11 6 0 0.514744 1.674852 -0.167964 12 1 0 -1.996860 2.400221 0.281464 13 1 0 -4.024149 0.989981 0.480617 14 1 0 0.748557 2.083505 0.839403 15 8 0 1.706770 1.091842 -0.693294 16 16 0 2.199456 -0.390501 -0.052252 17 8 0 2.217601 -0.314058 1.408935 18 1 0 0.767226 -2.338189 -0.052293 19 1 0 0.332474 2.514806 -0.872097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393270 0.000000 3 C 2.436738 1.409073 0.000000 4 C 2.808092 2.426988 1.404846 0.000000 5 C 2.415976 2.785739 2.428963 1.406273 0.000000 6 C 1.400143 2.418036 2.813062 2.434552 1.393477 7 H 4.209529 2.941803 2.136224 3.108210 4.329835 8 H 1.088801 2.155813 3.422305 3.896891 3.403190 9 H 2.150505 1.088846 2.164982 3.413381 3.874574 10 C 3.778767 2.485488 1.491124 2.543635 3.818720 11 C 4.310971 3.838218 2.566532 1.505453 2.479538 12 H 3.401954 3.875532 3.415570 2.163765 1.089806 13 H 2.161755 3.404719 3.901308 3.419970 2.156473 14 H 4.785656 4.412142 3.220911 2.161829 2.853289 15 O 5.125273 4.302554 2.897574 2.468662 3.730516 16 S 5.183368 4.060312 2.778813 3.077208 4.462425 17 O 5.358595 4.373682 3.248196 3.416157 4.616049 18 H 4.013494 2.644756 2.152327 3.393653 4.541982 19 H 4.820754 4.523181 3.352919 2.178181 2.749866 6 7 8 9 10 6 C 0.000000 7 H 4.775178 0.000000 8 H 2.161198 5.007862 0.000000 9 H 3.402851 2.993761 2.476598 0.000000 10 C 4.302868 1.109677 4.640960 2.671591 0.000000 11 C 3.779082 3.537257 5.399521 4.725613 3.049863 12 H 2.150911 5.191749 4.300922 4.964356 4.702922 13 H 1.088248 5.840069 2.490527 4.301353 5.391009 14 H 4.150183 4.380239 5.849091 5.304100 3.695801 15 O 4.896158 2.930683 6.191075 4.956481 2.630735 16 S 5.348458 2.399339 6.151641 4.404883 1.821875 17 O 5.461574 3.569462 6.288791 4.745868 2.662453 18 H 4.793061 1.774025 4.702601 2.430157 1.108038 19 H 4.094714 4.144453 5.887281 5.454302 3.893626 11 12 13 14 15 11 C 0.000000 12 H 2.652603 0.000000 13 H 4.635866 2.477568 0.000000 14 H 1.111959 2.819382 4.909505 0.000000 15 O 1.427165 4.047084 5.850801 2.061729 0.000000 16 S 2.667832 5.050601 6.397104 3.003476 1.688494 17 O 3.056484 5.138111 6.443736 2.868932 2.580091 18 H 4.022639 5.495826 5.858156 4.510749 3.613688 19 H 1.111103 2.601852 4.809895 1.813388 1.986325 16 17 18 19 16 S 0.000000 17 O 1.463298 0.000000 18 H 2.417596 2.887192 0.000000 19 H 3.549447 4.093810 4.940916 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 -2.957727 -0.858917 0.130153 2 6 0 -1.719215 -1.443492 -0.125900 3 6 0 -0.558806 -0.653028 -0.244650 4 6 0 -0.661502 0.740754 -0.101765 5 6 0 -1.915935 1.320720 0.158316 6 6 0 -3.057978 0.530410 0.272006 7 1 0 0.803710 -1.530628 -1.636349 8 1 0 -3.846522 -1.481162 0.221493 9 1 0 -1.646995 -2.524622 -0.233272 10 6 0 0.728566 -1.342775 -0.545272 11 6 0 0.515458 1.676756 -0.172864 12 1 0 -1.996735 2.401285 0.274627 13 1 0 -4.023637 0.990329 0.472656 14 1 0 0.748405 2.085719 0.834578 15 8 0 1.708073 1.094076 -0.697222 16 16 0 2.200860 -0.387941 -0.055505 17 8 0 2.217942 -0.311170 1.405678 18 1 0 0.769359 -2.336165 -0.056130 19 1 0 0.333372 2.516486 -0.877311 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487859 0.7375093 0.6164202 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 343.1836012115 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\Products\Endo\MIN(GS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 -0.000162 -0.000161 Ang= -0.03 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) = -0.780033357880E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-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 0.000007161 0.000105724 -0.000016403 2 6 0.000265415 0.000074803 -0.000074089 3 6 0.000075669 -0.000127971 -0.000034562 4 6 0.000153279 -0.000115853 0.000005440 5 6 0.000007493 -0.000004960 -0.000004726 6 6 -0.000018921 -0.000112538 -0.000001789 7 1 -0.000024915 -0.000103700 -0.000012526 8 1 0.000019711 -0.000011477 0.000011243 9 1 -0.000014735 0.000021061 0.000028381 10 6 -0.000717059 -0.000052969 0.000088222 11 6 -0.000217508 0.000143450 -0.000079087 12 1 -0.000027233 0.000008037 0.000003854 13 1 -0.000001075 0.000009902 0.000002548 14 1 0.000096751 -0.000033343 -0.000005144 15 8 -0.000049621 0.000151068 0.000203705 16 16 0.000330183 0.000175263 -0.000657635 17 8 -0.000047981 -0.000070817 0.000609903 18 1 0.000056119 0.000038120 -0.000017909 19 1 0.000107269 -0.000093800 -0.000049426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717059 RMS 0.000179490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000604729 RMS 0.000097380 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= -1.85D-05 DEPred=-1.65D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 5.0454D-01 6.3451D-02 Trust test= 1.12D+00 RLast= 2.12D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00761 0.01181 0.01440 0.01653 0.01801 Eigenvalues --- 0.02057 0.02069 0.02087 0.02127 0.02128 Eigenvalues --- 0.02149 0.04199 0.05542 0.06305 0.06916 Eigenvalues --- 0.07509 0.10165 0.11060 0.12021 0.12245 Eigenvalues --- 0.15010 0.15999 0.16000 0.16018 0.16051 Eigenvalues --- 0.19988 0.20246 0.21866 0.22005 0.22766 Eigenvalues --- 0.24140 0.24808 0.26526 0.31742 0.32401 Eigenvalues --- 0.32500 0.32708 0.33073 0.34830 0.34909 Eigenvalues --- 0.34952 0.35014 0.35733 0.39926 0.41125 Eigenvalues --- 0.42828 0.44589 0.45482 0.45902 0.47498 Eigenvalues --- 0.80256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.79533203D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13610 -0.13101 -0.00508 Iteration 1 RMS(Cart)= 0.00147964 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63290 -0.00003 0.00009 -0.00011 -0.00002 2.63288 R2 2.64589 -0.00010 -0.00003 -0.00026 -0.00029 2.64560 R3 2.05754 -0.00001 0.00001 -0.00003 -0.00002 2.05752 R4 2.66276 -0.00028 0.00001 -0.00069 -0.00068 2.66208 R5 2.05762 -0.00002 0.00003 -0.00008 -0.00005 2.05757 R6 2.65477 -0.00003 0.00010 -0.00013 -0.00003 2.65475 R7 2.81782 -0.00040 0.00036 -0.00125 -0.00089 2.81692 R8 2.65747 0.00003 -0.00002 0.00012 0.00010 2.65757 R9 2.84489 0.00001 -0.00020 0.00003 -0.00017 2.84472 R10 2.63329 0.00001 0.00003 0.00002 0.00006 2.63335 R11 2.05943 0.00001 0.00000 0.00003 0.00003 2.05947 R12 2.05649 0.00001 0.00000 0.00002 0.00002 2.05651 R13 2.09699 0.00003 0.00027 0.00003 0.00031 2.09729 R14 3.44284 0.00033 -0.00020 0.00107 0.00086 3.44371 R15 2.09389 -0.00004 0.00018 -0.00018 0.00000 2.09389 R16 2.10130 0.00000 -0.00006 0.00002 -0.00003 2.10127 R17 2.69695 -0.00012 0.00029 -0.00021 0.00008 2.69703 R18 2.09968 -0.00006 -0.00018 -0.00015 -0.00033 2.09935 R19 3.19079 0.00004 -0.00087 -0.00006 -0.00092 3.18987 R20 2.76523 0.00060 0.00059 0.00072 0.00131 2.76654 A1 2.09277 0.00001 0.00000 0.00000 0.00000 2.09277 A2 2.09586 -0.00002 0.00004 -0.00013 -0.00010 2.09576 A3 2.09455 0.00001 -0.00003 0.00013 0.00010 2.09465 A4 2.10851 0.00001 -0.00003 0.00005 0.00001 2.10852 A5 2.08711 -0.00002 0.00001 -0.00014 -0.00013 2.08698 A6 2.08756 0.00001 0.00002 0.00009 0.00012 2.08768 A7 2.08035 0.00008 0.00004 0.00027 0.00030 2.08066 A8 2.05838 -0.00015 0.00016 -0.00079 -0.00063 2.05775 A9 2.14426 0.00007 -0.00020 0.00053 0.00033 2.14458 A10 2.08654 -0.00007 -0.00004 -0.00030 -0.00034 2.08620 A11 2.15903 0.00007 0.00018 0.00048 0.00067 2.15969 A12 2.03723 0.00000 -0.00014 -0.00019 -0.00033 2.03690 A13 2.10861 -0.00001 0.00002 0.00006 0.00008 2.10869 A14 2.08839 0.00003 -0.00002 0.00016 0.00013 2.08852 A15 2.08618 -0.00002 0.00000 -0.00022 -0.00022 2.08596 A16 2.08958 -0.00002 0.00002 -0.00008 -0.00006 2.08952 A17 2.09621 0.00002 -0.00004 0.00010 0.00006 2.09628 A18 2.09739 0.00000 0.00001 -0.00002 -0.00001 2.09738 A19 1.91240 -0.00002 -0.00045 0.00033 -0.00012 1.91228 A20 1.98348 -0.00005 0.00027 0.00016 0.00042 1.98390 A21 1.93638 0.00009 -0.00033 0.00014 -0.00019 1.93618 A22 1.87373 0.00007 0.00030 0.00061 0.00091 1.87463 A23 1.85437 -0.00004 -0.00036 -0.00051 -0.00087 1.85350 A24 1.89805 -0.00004 0.00055 -0.00076 -0.00021 1.89784 A25 1.92800 0.00003 0.00011 0.00043 0.00054 1.92854 A26 2.00074 -0.00003 -0.00009 0.00014 0.00004 2.00079 A27 1.95165 0.00011 0.00014 0.00064 0.00078 1.95243 A28 1.88386 -0.00008 -0.00026 -0.00088 -0.00115 1.88271 A29 1.90793 0.00003 0.00015 0.00066 0.00081 1.90874 A30 1.78499 -0.00007 -0.00006 -0.00108 -0.00114 1.78385 A31 2.05172 0.00003 0.00067 0.00125 0.00191 2.05363 A32 1.69309 0.00001 0.00027 0.00114 0.00140 1.69449 A33 1.88112 -0.00019 -0.00027 -0.00116 -0.00143 1.87969 A34 1.91438 0.00005 -0.00030 0.00058 0.00027 1.91465 D1 0.00030 0.00000 0.00007 -0.00003 0.00004 0.00034 D2 3.13945 0.00000 0.00014 -0.00061 -0.00048 3.13897 D3 -3.13960 0.00001 -0.00001 0.00049 0.00048 -3.13912 D4 -0.00046 0.00000 0.00005 -0.00009 -0.00003 -0.00049 D5 -0.00198 -0.00001 -0.00007 -0.00010 -0.00018 -0.00216 D6 -3.14093 0.00000 -0.00010 0.00017 0.00007 -3.14086 D7 3.13793 -0.00001 0.00001 -0.00063 -0.00062 3.13731 D8 -0.00102 0.00000 -0.00002 -0.00036 -0.00038 -0.00140 D9 -0.00012 0.00001 0.00001 0.00030 0.00032 0.00020 D10 -3.12142 0.00002 0.00025 0.00009 0.00034 -3.12108 D11 -3.13927 0.00001 -0.00005 0.00088 0.00083 -3.13843 D12 0.02262 0.00003 0.00019 0.00067 0.00085 0.02347 D13 0.00159 -0.00002 -0.00010 -0.00043 -0.00053 0.00106 D14 3.11239 -0.00003 0.00000 -0.00076 -0.00076 3.11163 D15 3.12184 -0.00003 -0.00034 -0.00022 -0.00056 3.12128 D16 -0.05054 -0.00004 -0.00025 -0.00055 -0.00080 -0.05134 D17 1.43428 -0.00004 -0.00076 -0.00182 -0.00257 1.43171 D18 -2.75301 0.00000 -0.00051 -0.00070 -0.00121 -2.75422 D19 -0.60782 -0.00003 0.00016 -0.00148 -0.00132 -0.60914 D20 -1.68622 -0.00002 -0.00051 -0.00204 -0.00255 -1.68877 D21 0.40967 0.00001 -0.00027 -0.00092 -0.00119 0.40848 D22 2.55486 -0.00001 0.00041 -0.00170 -0.00130 2.55356 D23 -0.00330 0.00001 0.00010 0.00029 0.00039 -0.00291 D24 3.13605 0.00000 0.00016 0.00001 0.00018 3.13623 D25 -3.11622 0.00002 0.00000 0.00060 0.00060 -3.11562 D26 0.02314 0.00001 0.00007 0.00031 0.00038 0.02352 D27 -1.89421 0.00007 0.00024 0.00036 0.00060 -1.89361 D28 0.23847 -0.00004 -0.00009 -0.00037 -0.00046 0.23800 D29 2.25986 -0.00007 -0.00014 -0.00122 -0.00136 2.25850 D30 1.21739 0.00006 0.00033 0.00003 0.00037 1.21776 D31 -2.93312 -0.00005 0.00001 -0.00070 -0.00069 -2.93381 D32 -0.91173 -0.00008 -0.00004 -0.00155 -0.00159 -0.91332 D33 0.00350 0.00000 -0.00001 -0.00003 -0.00004 0.00346 D34 -3.14074 -0.00001 0.00001 -0.00030 -0.00028 -3.14102 D35 -3.13586 0.00001 -0.00008 0.00026 0.00018 -3.13569 D36 0.00309 0.00000 -0.00005 -0.00002 -0.00007 0.00302 D37 -0.80485 0.00006 0.00076 0.00256 0.00332 -0.80153 D38 1.17292 0.00006 0.00047 0.00332 0.00379 1.17671 D39 1.31278 0.00005 0.00058 0.00350 0.00408 1.31686 D40 -2.99263 0.00005 0.00028 0.00427 0.00455 -2.98808 D41 -2.97094 0.00001 0.00059 0.00284 0.00343 -2.96751 D42 -0.99317 0.00001 0.00029 0.00361 0.00390 -0.98926 D43 -0.85585 0.00010 0.00059 0.00255 0.00314 -0.85271 D44 1.30062 0.00007 0.00048 0.00252 0.00300 1.30362 D45 -2.97145 0.00003 0.00051 0.00242 0.00293 -2.96851 D46 1.07451 -0.00011 -0.00089 -0.00333 -0.00422 1.07030 D47 -0.87608 0.00008 -0.00062 -0.00271 -0.00333 -0.87942 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.006737 0.001800 NO RMS Displacement 0.001480 0.001200 NO Predicted change in Energy=-2.572199D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958911 -0.859633 0.136679 2 6 0 -1.720582 -1.444275 -0.120039 3 6 0 -0.560489 -0.654089 -0.239471 4 6 0 -0.662540 0.739698 -0.096304 5 6 0 -1.916904 1.319748 0.164203 6 6 0 -3.059013 0.529559 0.278440 7 1 0 0.798544 -1.534638 -1.632135 8 1 0 -3.847541 -1.481955 0.228990 9 1 0 -1.648534 -2.525442 -0.226880 10 6 0 0.725739 -1.344491 -0.541133 11 6 0 0.514169 1.675894 -0.167073 12 1 0 -1.997741 2.400314 0.280653 13 1 0 -4.024505 0.989598 0.479675 14 1 0 0.747828 2.084442 0.840354 15 8 0 1.707150 1.093474 -0.691000 16 16 0 2.199971 -0.390201 -0.054446 17 8 0 2.220482 -0.317623 1.407602 18 1 0 0.766606 -2.337358 -0.050937 19 1 0 0.333307 2.515219 -0.872042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393259 0.000000 3 C 2.436425 1.408713 0.000000 4 C 2.808107 2.426882 1.404832 0.000000 5 C 2.415832 2.785527 2.428754 1.406325 0.000000 6 C 1.399990 2.417892 2.812805 2.434681 1.393508 7 H 4.207470 2.939489 2.135849 3.109043 4.329897 8 H 1.088792 2.155735 3.421918 3.896894 3.403101 9 H 2.150391 1.088819 2.164708 3.413264 3.874333 10 C 3.777719 2.484304 1.490650 2.543430 3.818276 11 C 4.310853 3.838200 2.566896 1.505362 2.479254 12 H 3.401740 3.875337 3.415494 2.163909 1.089824 13 H 2.161664 3.404623 3.901062 3.420089 2.156504 14 H 4.785671 4.412170 3.221376 2.162129 2.853546 15 O 5.125603 4.302966 2.898283 2.468654 3.730461 16 S 5.183721 4.060309 2.779211 3.077726 4.463227 17 O 5.360516 4.374359 3.249594 3.419280 4.620063 18 H 4.012275 2.643572 2.151772 3.393051 4.541138 19 H 4.821395 4.523447 3.353138 2.178522 2.750709 6 7 8 9 10 6 C 0.000000 7 H 4.774092 0.000000 8 H 2.161113 5.005264 0.000000 9 H 3.402621 2.990756 2.476351 0.000000 10 C 4.302105 1.109839 4.639706 2.670313 0.000000 11 C 3.778915 3.540450 5.399388 4.725683 3.050804 12 H 2.150820 5.192476 4.300749 4.964132 4.702790 13 H 1.088259 5.838948 2.490529 4.301159 5.390254 14 H 4.150355 4.383322 5.848962 5.304014 3.696832 15 O 4.896338 2.935689 6.191430 4.957073 2.632356 16 S 5.349176 2.400591 6.151801 4.404540 1.822332 17 O 5.464960 3.569738 6.290126 4.745026 2.662006 18 H 4.791979 1.773575 4.701108 2.428833 1.108038 19 H 4.095643 4.146749 5.888052 5.454557 3.893696 11 12 13 14 15 11 C 0.000000 12 H 2.652345 0.000000 13 H 4.635607 2.477398 0.000000 14 H 1.111943 2.819785 4.909576 0.000000 15 O 1.427206 4.046994 5.850910 2.060913 0.000000 16 S 2.668962 5.051737 6.397909 3.005535 1.688006 17 O 3.060264 5.143015 6.447460 2.874091 2.580472 18 H 4.022860 5.495189 5.857041 4.510772 3.614542 19 H 1.110928 2.603016 4.810945 1.813753 1.985342 16 17 18 19 16 S 0.000000 17 O 1.463992 0.000000 18 H 2.417844 2.884514 0.000000 19 H 3.548855 4.096731 4.940595 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 -2.957582 -0.859573 0.130018 2 6 0 -1.718741 -1.443520 -0.125807 3 6 0 -0.559008 -0.652682 -0.244421 4 6 0 -0.661947 0.741049 -0.101345 5 6 0 -1.916822 1.320396 0.158259 6 6 0 -3.058568 0.529564 0.271690 7 1 0 0.801515 -1.532483 -1.636103 8 1 0 -3.845927 -1.482394 0.221702 9 1 0 -1.646007 -2.524648 -0.232583 10 6 0 0.727824 -1.342363 -0.545155 11 6 0 0.514286 1.677906 -0.171285 12 1 0 -1.998351 2.400917 0.274637 13 1 0 -4.024462 0.989062 0.472230 14 1 0 0.746994 2.086598 0.836303 15 8 0 1.707969 1.096152 -0.694352 16 16 0 2.201170 -0.387238 -0.057428 17 8 0 2.220596 -0.314630 1.404633 18 1 0 0.768899 -2.335202 -0.054918 19 1 0 0.333454 2.517121 -0.876394 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487270 0.7373544 0.6161307 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 343.1640068640 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\Products\Endo\MIN(GS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000397 -0.000092 -0.000082 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780066014378E-01 A.U. after 13 cycles NFock= 12 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 -0.000067035 0.000020592 0.000014242 2 6 -0.000002537 -0.000073629 -0.000021019 3 6 0.000187576 0.000115658 -0.000020134 4 6 -0.000008786 0.000038430 0.000050641 5 6 0.000044595 0.000013282 0.000002978 6 6 -0.000033276 -0.000018657 0.000008956 7 1 0.000038767 -0.000031704 0.000062320 8 1 0.000000655 -0.000013659 -0.000003700 9 1 -0.000022960 -0.000012429 0.000004873 10 6 -0.000325163 -0.000113427 -0.000088953 11 6 -0.000017748 -0.000042008 -0.000038526 12 1 -0.000008413 0.000002033 -0.000002101 13 1 0.000000570 0.000013963 -0.000005001 14 1 -0.000001853 0.000003020 0.000010598 15 8 0.000027582 0.000040114 0.000073694 16 16 0.000126680 0.000115805 -0.000042835 17 8 -0.000030222 -0.000082176 0.000009488 18 1 0.000108085 0.000020800 0.000029817 19 1 -0.000016515 0.000003994 -0.000045339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325163 RMS 0.000068541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119547 RMS 0.000033280 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= -3.27D-06 DEPred=-2.57D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 5.0454D-01 4.2057D-02 Trust test= 1.27D+00 RLast= 1.40D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00633 0.01065 0.01446 0.01607 0.01701 Eigenvalues --- 0.02058 0.02071 0.02090 0.02127 0.02128 Eigenvalues --- 0.02153 0.04195 0.05534 0.06501 0.07010 Eigenvalues --- 0.07562 0.10515 0.11115 0.12160 0.12290 Eigenvalues --- 0.13579 0.15988 0.16000 0.16012 0.16031 Eigenvalues --- 0.19653 0.20299 0.21689 0.22002 0.22760 Eigenvalues --- 0.24764 0.24813 0.26078 0.31723 0.32404 Eigenvalues --- 0.32540 0.32864 0.33781 0.34830 0.34884 Eigenvalues --- 0.34952 0.35014 0.35782 0.39912 0.41248 Eigenvalues --- 0.43094 0.44780 0.45716 0.46120 0.50241 Eigenvalues --- 0.83846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.48019440D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41046 -0.35728 -0.10500 0.05182 Iteration 1 RMS(Cart)= 0.00126911 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00006 0.00007 0.00011 0.00019 2.63306 R2 2.64560 0.00001 -0.00016 0.00012 -0.00004 2.64556 R3 2.05752 0.00001 0.00000 0.00003 0.00003 2.05754 R4 2.66208 0.00011 -0.00011 0.00027 0.00016 2.66224 R5 2.05757 0.00001 0.00000 0.00003 0.00003 2.05760 R6 2.65475 0.00002 0.00000 0.00007 0.00008 2.65483 R7 2.81692 -0.00003 -0.00027 0.00000 -0.00028 2.81664 R8 2.65757 0.00000 0.00003 0.00000 0.00002 2.65759 R9 2.84472 -0.00003 -0.00028 0.00009 -0.00018 2.84454 R10 2.63335 0.00004 0.00006 0.00006 0.00011 2.63346 R11 2.05947 0.00000 0.00002 0.00000 0.00002 2.05949 R12 2.05651 0.00000 0.00001 0.00001 0.00002 2.05653 R13 2.09729 -0.00005 0.00012 -0.00020 -0.00007 2.09722 R14 3.44371 0.00012 0.00087 0.00003 0.00090 3.44461 R15 2.09389 0.00000 -0.00001 0.00007 0.00005 2.09394 R16 2.10127 0.00001 -0.00003 0.00006 0.00003 2.10129 R17 2.69703 -0.00001 -0.00009 0.00016 0.00007 2.69710 R18 2.09935 0.00003 -0.00015 0.00017 0.00003 2.09938 R19 3.18987 0.00001 0.00018 -0.00060 -0.00043 3.18944 R20 2.76654 0.00000 0.00039 0.00008 0.00047 2.76702 A1 2.09277 -0.00001 -0.00001 -0.00004 -0.00005 2.09272 A2 2.09576 -0.00001 -0.00002 -0.00008 -0.00010 2.09566 A3 2.09465 0.00002 0.00003 0.00012 0.00015 2.09480 A4 2.10852 0.00000 0.00003 0.00004 0.00006 2.10858 A5 2.08698 -0.00002 -0.00013 -0.00013 -0.00025 2.08673 A6 2.08768 0.00003 0.00010 0.00009 0.00019 2.08787 A7 2.08066 -0.00002 0.00004 -0.00008 -0.00004 2.08061 A8 2.05775 -0.00002 -0.00030 -0.00011 -0.00040 2.05735 A9 2.14458 0.00004 0.00025 0.00019 0.00045 2.14503 A10 2.08620 0.00001 -0.00010 0.00004 -0.00006 2.08614 A11 2.15969 -0.00001 0.00029 0.00004 0.00032 2.16002 A12 2.03690 0.00000 -0.00018 -0.00007 -0.00025 2.03665 A13 2.10869 0.00002 0.00006 0.00007 0.00013 2.10882 A14 2.08852 0.00000 0.00005 -0.00001 0.00004 2.08856 A15 2.08596 -0.00002 -0.00011 -0.00006 -0.00017 2.08580 A16 2.08952 0.00000 -0.00002 -0.00001 -0.00003 2.08949 A17 2.09628 0.00001 0.00002 0.00012 0.00013 2.09641 A18 2.09738 -0.00001 0.00000 -0.00010 -0.00010 2.09728 A19 1.91228 0.00003 0.00024 0.00038 0.00062 1.91291 A20 1.98390 -0.00004 0.00014 -0.00001 0.00013 1.98403 A21 1.93618 0.00011 0.00024 0.00021 0.00046 1.93664 A22 1.87463 0.00000 0.00020 0.00013 0.00032 1.87496 A23 1.85350 -0.00001 -0.00042 0.00003 -0.00038 1.85311 A24 1.89784 -0.00008 -0.00045 -0.00074 -0.00119 1.89665 A25 1.92854 -0.00003 0.00018 -0.00015 0.00003 1.92857 A26 2.00079 0.00003 0.00007 0.00031 0.00038 2.00117 A27 1.95243 0.00000 0.00030 -0.00033 -0.00003 1.95240 A28 1.88271 -0.00001 -0.00045 0.00011 -0.00034 1.88237 A29 1.90874 0.00002 0.00039 -0.00002 0.00037 1.90911 A30 1.78385 0.00000 -0.00054 0.00011 -0.00043 1.78342 A31 2.05363 0.00001 0.00096 0.00037 0.00132 2.05495 A32 1.69449 0.00002 0.00036 0.00083 0.00119 1.69567 A33 1.87969 -0.00012 -0.00089 -0.00035 -0.00124 1.87845 A34 1.91465 0.00005 0.00010 0.00062 0.00072 1.91537 D1 0.00034 0.00000 0.00006 -0.00011 -0.00005 0.00029 D2 3.13897 0.00000 -0.00015 0.00010 -0.00005 3.13893 D3 -3.13912 0.00000 0.00019 -0.00030 -0.00011 -3.13923 D4 -0.00049 0.00000 -0.00002 -0.00008 -0.00010 -0.00059 D5 -0.00216 0.00000 -0.00012 0.00000 -0.00012 -0.00228 D6 -3.14086 0.00000 -0.00007 -0.00019 -0.00026 -3.14112 D7 3.13731 0.00000 -0.00024 0.00018 -0.00006 3.13725 D8 -0.00140 0.00000 -0.00019 -0.00001 -0.00020 -0.00160 D9 0.00020 0.00000 0.00014 0.00013 0.00027 0.00047 D10 -3.12108 0.00001 0.00032 -0.00007 0.00025 -3.12083 D11 -3.13843 0.00000 0.00035 -0.00009 0.00026 -3.13817 D12 0.02347 0.00001 0.00054 -0.00029 0.00025 0.02372 D13 0.00106 -0.00001 -0.00029 -0.00003 -0.00031 0.00075 D14 3.11163 -0.00001 -0.00010 0.00008 -0.00001 3.11161 D15 3.12128 -0.00002 -0.00049 0.00018 -0.00031 3.12098 D16 -0.05134 -0.00002 -0.00029 0.00029 -0.00001 -0.05135 D17 1.43171 0.00001 -0.00114 -0.00104 -0.00219 1.42953 D18 -2.75422 0.00000 -0.00063 -0.00061 -0.00124 -2.75547 D19 -0.60914 -0.00006 -0.00094 -0.00143 -0.00237 -0.61151 D20 -1.68877 0.00002 -0.00095 -0.00124 -0.00220 -1.69097 D21 0.40848 0.00001 -0.00044 -0.00081 -0.00125 0.40723 D22 2.55356 -0.00005 -0.00075 -0.00164 -0.00238 2.55118 D23 -0.00291 0.00000 0.00024 -0.00009 0.00015 -0.00277 D24 3.13623 0.00000 0.00026 0.00009 0.00035 3.13658 D25 -3.11562 0.00000 0.00005 -0.00019 -0.00014 -3.11576 D26 0.02352 0.00000 0.00007 -0.00001 0.00006 0.02358 D27 -1.89361 -0.00001 0.00010 -0.00083 -0.00073 -1.89434 D28 0.23800 -0.00002 -0.00031 -0.00057 -0.00088 0.23712 D29 2.25850 -0.00001 -0.00075 -0.00046 -0.00120 2.25730 D30 1.21776 -0.00001 0.00028 -0.00072 -0.00044 1.21732 D31 -2.93381 -0.00002 -0.00012 -0.00046 -0.00059 -2.93440 D32 -0.91332 -0.00001 -0.00056 -0.00035 -0.00091 -0.91422 D33 0.00346 0.00000 -0.00003 0.00011 0.00007 0.00353 D34 -3.14102 0.00000 -0.00008 0.00030 0.00021 -3.14081 D35 -3.13569 0.00000 -0.00005 -0.00008 -0.00013 -3.13582 D36 0.00302 0.00000 -0.00010 0.00011 0.00001 0.00303 D37 -0.80153 0.00002 0.00150 0.00112 0.00262 -0.79891 D38 1.17671 0.00005 0.00151 0.00203 0.00353 1.18024 D39 1.31686 0.00003 0.00203 0.00169 0.00371 1.32058 D40 -2.98808 0.00006 0.00203 0.00259 0.00463 -2.98345 D41 -2.96751 -0.00002 0.00142 0.00142 0.00284 -2.96467 D42 -0.98926 0.00000 0.00143 0.00232 0.00375 -0.98551 D43 -0.85271 0.00005 0.00135 0.00138 0.00273 -0.84998 D44 1.30362 0.00003 0.00129 0.00148 0.00277 1.30639 D45 -2.96851 0.00004 0.00130 0.00155 0.00285 -2.96566 D46 1.07030 -0.00005 -0.00184 -0.00151 -0.00335 1.06695 D47 -0.87942 0.00006 -0.00104 -0.00166 -0.00270 -0.88212 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.006292 0.001800 NO RMS Displacement 0.001269 0.001200 NO Predicted change in Energy=-8.670501D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.959072 -0.859550 0.136444 2 6 0 -1.720548 -1.444106 -0.120062 3 6 0 -0.560413 -0.653816 -0.239391 4 6 0 -0.662575 0.739983 -0.096009 5 6 0 -1.917094 1.319855 0.164210 6 6 0 -3.059276 0.529620 0.278144 7 1 0 0.797722 -1.537013 -1.631708 8 1 0 -3.847611 -1.482057 0.228543 9 1 0 -1.648628 -2.525310 -0.226783 10 6 0 0.725431 -1.344591 -0.541111 11 6 0 0.513691 1.676597 -0.166539 12 1 0 -1.998178 2.400426 0.280514 13 1 0 -4.024817 0.989767 0.478964 14 1 0 0.746696 2.085647 0.840851 15 8 0 1.707526 1.094898 -0.689424 16 16 0 2.200582 -0.389885 -0.056240 17 8 0 2.223191 -0.320953 1.406204 18 1 0 0.767438 -2.336585 -0.049178 19 1 0 0.332973 2.515313 -0.872292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393357 0.000000 3 C 2.436625 1.408797 0.000000 4 C 2.808281 2.426959 1.404874 0.000000 5 C 2.415843 2.785484 2.428756 1.406337 0.000000 6 C 1.399969 2.417924 2.812948 2.434835 1.393568 7 H 4.206997 2.938604 2.136146 3.110555 4.330964 8 H 1.088805 2.155774 3.422077 3.897082 3.403196 9 H 2.150338 1.088836 2.164915 3.413435 3.874305 10 C 3.777553 2.483948 1.490504 2.543644 3.818336 11 C 4.310908 3.838329 2.567067 1.505265 2.478987 12 H 3.401694 3.875303 3.415533 2.163950 1.089833 13 H 2.161737 3.404736 3.901217 3.420184 2.156507 14 H 4.785718 4.412460 3.221819 2.162074 2.853079 15 O 5.126311 4.303766 2.898979 2.468903 3.730572 16 S 5.184568 4.060876 2.779622 3.078286 4.463974 17 O 5.362670 4.375389 3.250727 3.421969 4.623501 18 H 4.012850 2.644166 2.151994 3.392992 4.541123 19 H 4.821288 4.523251 3.352922 2.178424 2.750684 6 7 8 9 10 6 C 0.000000 7 H 4.774405 0.000000 8 H 2.161198 5.004266 0.000000 9 H 3.402569 2.989177 2.476131 0.000000 10 C 4.302075 1.109800 4.639394 2.670029 0.000000 11 C 3.778808 3.543259 5.399457 4.726021 3.051674 12 H 2.150779 5.193947 4.300788 4.964113 4.703007 13 H 1.088271 5.839216 2.490789 4.301177 5.390236 14 H 4.150095 4.386322 5.849025 5.304559 3.698216 15 O 4.896746 2.939829 6.192164 4.958196 2.633935 16 S 5.350084 2.401253 6.152607 4.405172 1.822809 17 O 5.468130 3.569268 6.292033 4.745188 2.661419 18 H 4.792286 1.773311 4.701704 2.429925 1.108067 19 H 4.095587 4.148982 5.887961 5.454476 3.893914 11 12 13 14 15 11 C 0.000000 12 H 2.652031 0.000000 13 H 4.635349 2.477217 0.000000 14 H 1.111957 2.819114 4.909099 0.000000 15 O 1.427244 4.046903 5.851148 2.060709 0.000000 16 S 2.669853 5.052606 6.398865 3.007792 1.687781 17 O 3.063677 5.147139 6.450997 2.879476 2.581124 18 H 4.022908 5.495144 5.857410 4.510955 3.615073 19 H 1.110941 2.603158 4.810771 1.814013 1.985048 16 17 18 19 16 S 0.000000 17 O 1.464242 0.000000 18 H 2.417352 2.880994 0.000000 19 H 3.548813 4.099863 4.940363 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 -2.957829 -0.860179 0.129734 2 6 0 -1.718641 -1.443720 -0.125877 3 6 0 -0.559041 -0.652496 -0.244199 4 6 0 -0.662419 0.741203 -0.100721 5 6 0 -1.917601 1.320048 0.158590 6 6 0 -3.059244 0.528893 0.271532 7 1 0 0.800882 -1.534440 -1.635566 8 1 0 -3.845945 -1.483401 0.221061 9 1 0 -1.645781 -2.524853 -0.232677 10 6 0 0.727586 -1.342214 -0.545001 11 6 0 0.513158 1.678758 -0.170215 12 1 0 -1.999632 2.400540 0.274966 13 1 0 -4.025306 0.988250 0.471655 14 1 0 0.745053 2.087865 0.837409 15 8 0 1.707862 1.098071 -0.692240 16 16 0 2.201600 -0.386400 -0.058858 17 8 0 2.223012 -0.317636 1.403612 18 1 0 0.769994 -2.334236 -0.053161 19 1 0 0.332328 2.517420 -0.876003 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1485723 0.7371127 0.6158016 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 343.1346918273 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\Products\Endo\MIN(GS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000332 -0.000074 -0.000094 Ang= -0.04 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) = -0.780077526388E-01 A.U. after 13 cycles NFock= 12 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 0.000019027 -0.000007261 -0.000001116 2 6 -0.000059460 0.000005514 -0.000004722 3 6 0.000083232 0.000081120 -0.000007890 4 6 -0.000053288 -0.000030612 0.000032005 5 6 -0.000004247 -0.000013879 0.000000660 6 6 0.000012773 0.000003557 -0.000002714 7 1 0.000020017 0.000014858 0.000071448 8 1 0.000005877 0.000000440 -0.000001977 9 1 -0.000000008 0.000004400 -0.000001010 10 6 -0.000071943 -0.000034973 -0.000086605 11 6 0.000078493 -0.000083470 -0.000021951 12 1 0.000000447 -0.000000984 0.000004720 13 1 0.000006263 0.000001220 -0.000000159 14 1 -0.000012101 0.000011565 -0.000005651 15 8 0.000016590 -0.000053027 0.000060791 16 16 -0.000035598 0.000108889 0.000167948 17 8 -0.000012078 -0.000051148 -0.000220186 18 1 0.000041023 0.000015825 0.000039602 19 1 -0.000035021 0.000027966 -0.000023193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220186 RMS 0.000053286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222509 RMS 0.000029392 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= -1.15D-06 DEPred=-8.67D-07 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 5.0454D-01 3.7671D-02 Trust test= 1.33D+00 RLast= 1.26D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00485 0.00982 0.01446 0.01600 0.01754 Eigenvalues --- 0.02058 0.02073 0.02094 0.02127 0.02128 Eigenvalues --- 0.02154 0.04150 0.05515 0.06549 0.07150 Eigenvalues --- 0.07547 0.09534 0.11140 0.11872 0.12366 Eigenvalues --- 0.13020 0.15998 0.16001 0.16008 0.16042 Eigenvalues --- 0.19694 0.20826 0.21876 0.22007 0.22808 Eigenvalues --- 0.24768 0.24943 0.26248 0.31735 0.32417 Eigenvalues --- 0.32548 0.32952 0.34091 0.34831 0.34905 Eigenvalues --- 0.34957 0.35023 0.35827 0.39930 0.41343 Eigenvalues --- 0.43183 0.45048 0.45777 0.46563 0.51184 Eigenvalues --- 0.91256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.44487375D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58284 -0.68615 0.04899 0.06950 -0.01517 Iteration 1 RMS(Cart)= 0.00079243 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63306 -0.00003 0.00006 -0.00012 -0.00006 2.63300 R2 2.64556 -0.00001 0.00003 -0.00010 -0.00007 2.64549 R3 2.05754 -0.00001 0.00001 -0.00003 -0.00002 2.05753 R4 2.66224 0.00003 0.00011 -0.00005 0.00005 2.66229 R5 2.05760 0.00000 0.00001 -0.00002 -0.00002 2.05758 R6 2.65483 -0.00006 0.00002 -0.00018 -0.00016 2.65467 R7 2.81664 -0.00001 -0.00020 0.00000 -0.00020 2.81645 R8 2.65759 -0.00001 0.00001 -0.00005 -0.00004 2.65756 R9 2.84454 0.00000 0.00003 -0.00013 -0.00010 2.84444 R10 2.63346 -0.00002 0.00004 -0.00010 -0.00006 2.63340 R11 2.05949 0.00000 0.00001 0.00000 0.00000 2.05949 R12 2.05653 -0.00001 0.00001 -0.00003 -0.00002 2.05652 R13 2.09722 -0.00007 -0.00015 -0.00013 -0.00028 2.09694 R14 3.44461 -0.00002 0.00033 -0.00004 0.00029 3.44490 R15 2.09394 0.00000 -0.00001 0.00008 0.00006 2.09401 R16 2.10129 0.00000 0.00004 -0.00006 -0.00002 2.10127 R17 2.69710 -0.00003 -0.00001 -0.00010 -0.00011 2.69699 R18 2.09938 0.00004 0.00010 0.00004 0.00014 2.09952 R19 3.18944 -0.00008 -0.00009 -0.00043 -0.00052 3.18892 R20 2.76702 -0.00022 0.00003 -0.00015 -0.00012 2.76689 A1 2.09272 0.00000 -0.00003 0.00001 -0.00002 2.09270 A2 2.09566 0.00000 -0.00006 0.00001 -0.00005 2.09561 A3 2.09480 0.00000 0.00009 -0.00002 0.00007 2.09487 A4 2.10858 0.00001 0.00004 0.00004 0.00008 2.10866 A5 2.08673 0.00000 -0.00011 0.00004 -0.00008 2.08665 A6 2.08787 0.00000 0.00008 -0.00008 0.00000 2.08787 A7 2.08061 -0.00002 -0.00004 -0.00007 -0.00011 2.08051 A8 2.05735 0.00000 -0.00020 0.00000 -0.00020 2.05715 A9 2.14503 0.00001 0.00024 0.00007 0.00031 2.14534 A10 2.08614 0.00002 0.00000 0.00006 0.00006 2.08620 A11 2.16002 -0.00003 0.00007 -0.00003 0.00004 2.16006 A12 2.03665 0.00001 -0.00006 -0.00003 -0.00009 2.03656 A13 2.10882 0.00000 0.00005 -0.00002 0.00003 2.10885 A14 2.08856 0.00000 0.00002 0.00000 0.00002 2.08858 A15 2.08580 0.00000 -0.00007 0.00002 -0.00005 2.08575 A16 2.08949 0.00000 -0.00002 -0.00002 -0.00004 2.08945 A17 2.09641 0.00001 0.00008 -0.00001 0.00008 2.09649 A18 2.09728 0.00000 -0.00006 0.00002 -0.00004 2.09724 A19 1.91291 0.00002 0.00041 0.00007 0.00048 1.91339 A20 1.98403 -0.00001 -0.00003 0.00010 0.00006 1.98409 A21 1.93664 0.00003 0.00028 -0.00014 0.00013 1.93677 A22 1.87496 -0.00001 0.00007 0.00001 0.00008 1.87504 A23 1.85311 0.00001 -0.00002 0.00014 0.00013 1.85324 A24 1.89665 -0.00004 -0.00071 -0.00017 -0.00088 1.89577 A25 1.92857 -0.00001 -0.00006 0.00005 -0.00001 1.92856 A26 2.00117 0.00003 0.00022 0.00011 0.00033 2.00150 A27 1.95240 -0.00003 -0.00013 -0.00017 -0.00030 1.95210 A28 1.88237 0.00000 -0.00001 -0.00007 -0.00008 1.88230 A29 1.90911 0.00000 0.00007 -0.00005 0.00002 1.90914 A30 1.78342 0.00002 -0.00009 0.00012 0.00003 1.78345 A31 2.05495 0.00000 0.00034 0.00031 0.00065 2.05560 A32 1.69567 0.00001 0.00054 0.00011 0.00065 1.69633 A33 1.87845 -0.00005 -0.00040 -0.00033 -0.00074 1.87772 A34 1.91537 0.00003 0.00048 0.00012 0.00060 1.91597 D1 0.00029 0.00000 -0.00007 0.00010 0.00003 0.00032 D2 3.13893 0.00000 -0.00003 -0.00010 -0.00013 3.13880 D3 -3.13923 0.00000 -0.00011 0.00019 0.00008 -3.13915 D4 -0.00059 0.00000 -0.00007 -0.00001 -0.00008 -0.00067 D5 -0.00228 0.00000 -0.00002 0.00009 0.00007 -0.00220 D6 -3.14112 0.00000 -0.00010 0.00012 0.00002 -3.14110 D7 3.13725 0.00000 0.00002 0.00000 0.00002 3.13727 D8 -0.00160 0.00000 -0.00006 0.00003 -0.00003 -0.00163 D9 0.00047 0.00000 0.00012 -0.00026 -0.00014 0.00033 D10 -3.12083 0.00000 -0.00002 -0.00029 -0.00031 -3.12114 D11 -3.13817 0.00000 0.00008 -0.00006 0.00002 -3.13815 D12 0.02372 0.00000 -0.00005 -0.00009 -0.00015 0.02357 D13 0.00075 0.00000 -0.00008 0.00023 0.00015 0.00090 D14 3.11161 0.00000 0.00000 0.00055 0.00055 3.11217 D15 3.12098 0.00000 0.00006 0.00026 0.00032 3.12130 D16 -0.05135 0.00000 0.00014 0.00059 0.00073 -0.05062 D17 1.42953 0.00001 -0.00077 -0.00066 -0.00143 1.42810 D18 -2.75547 0.00000 -0.00042 -0.00053 -0.00094 -2.75641 D19 -0.61151 -0.00003 -0.00116 -0.00079 -0.00195 -0.61346 D20 -1.69097 0.00001 -0.00091 -0.00069 -0.00160 -1.69257 D21 0.40723 0.00000 -0.00055 -0.00057 -0.00112 0.40611 D22 2.55118 -0.00003 -0.00130 -0.00083 -0.00212 2.54906 D23 -0.00277 0.00000 -0.00001 -0.00004 -0.00005 -0.00282 D24 3.13658 0.00000 0.00008 -0.00016 -0.00008 3.13650 D25 -3.11576 0.00000 -0.00008 -0.00035 -0.00043 -3.11619 D26 0.02358 0.00000 0.00001 -0.00046 -0.00046 0.02312 D27 -1.89434 -0.00002 -0.00051 -0.00065 -0.00115 -1.89550 D28 0.23712 -0.00001 -0.00040 -0.00062 -0.00102 0.23610 D29 2.25730 0.00001 -0.00046 -0.00051 -0.00097 2.25633 D30 1.21732 -0.00002 -0.00043 -0.00033 -0.00075 1.21657 D31 -2.93440 -0.00001 -0.00032 -0.00030 -0.00062 -2.93502 D32 -0.91422 0.00001 -0.00038 -0.00019 -0.00057 -0.91479 D33 0.00353 0.00000 0.00006 -0.00012 -0.00006 0.00347 D34 -3.14081 0.00000 0.00014 -0.00015 -0.00001 -3.14082 D35 -3.13582 0.00000 -0.00003 0.00000 -0.00003 -3.13585 D36 0.00303 0.00000 0.00005 -0.00003 0.00002 0.00304 D37 -0.79891 0.00000 0.00093 0.00051 0.00144 -0.79747 D38 1.18024 0.00002 0.00156 0.00059 0.00215 1.18239 D39 1.32058 0.00000 0.00147 0.00067 0.00214 1.32272 D40 -2.98345 0.00003 0.00210 0.00075 0.00285 -2.98060 D41 -2.96467 -0.00001 0.00113 0.00075 0.00189 -2.96278 D42 -0.98551 0.00001 0.00176 0.00084 0.00260 -0.98291 D43 -0.84998 0.00001 0.00109 0.00052 0.00161 -0.84837 D44 1.30639 0.00001 0.00116 0.00061 0.00177 1.30815 D45 -2.96566 0.00002 0.00119 0.00059 0.00178 -2.96388 D46 1.06695 -0.00001 -0.00124 -0.00050 -0.00174 1.06521 D47 -0.88212 0.00003 -0.00117 -0.00022 -0.00138 -0.88350 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003368 0.001800 NO RMS Displacement 0.000792 0.001200 YES Predicted change in Energy=-2.504909D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.959121 -0.859439 0.136059 2 6 0 -1.720600 -1.443884 -0.120536 3 6 0 -0.560375 -0.653620 -0.239488 4 6 0 -0.662618 0.740054 -0.095776 5 6 0 -1.917127 1.319856 0.164547 6 6 0 -3.059317 0.529649 0.278215 7 1 0 0.797591 -1.538534 -1.631110 8 1 0 -3.847615 -1.482028 0.227914 9 1 0 -1.648724 -2.525060 -0.227481 10 6 0 0.725286 -1.344638 -0.540923 11 6 0 0.513451 1.676818 -0.166535 12 1 0 -1.998225 2.400394 0.281179 13 1 0 -4.024821 0.989811 0.479132 14 1 0 0.746019 2.086588 0.840651 15 8 0 1.707709 1.095479 -0.688695 16 16 0 2.200772 -0.389649 -0.057062 17 8 0 2.224413 -0.322736 1.405395 18 1 0 0.767908 -2.335879 -0.047453 19 1 0 0.332429 2.515057 -0.872897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393324 0.000000 3 C 2.436674 1.408826 0.000000 4 C 2.808212 2.426835 1.404790 0.000000 5 C 2.415759 2.785347 2.428709 1.406318 0.000000 6 C 1.399933 2.417850 2.812980 2.434812 1.393538 7 H 4.206773 2.938039 2.136295 3.111498 4.331797 8 H 1.088795 2.155705 3.422086 3.897003 3.403139 9 H 2.150254 1.088827 2.164933 3.413315 3.874159 10 C 3.777377 2.483734 1.490400 2.543693 3.818319 11 C 4.310791 3.838213 2.566975 1.505214 2.478859 12 H 3.401602 3.875168 3.415481 2.163948 1.089835 13 H 2.161746 3.404690 3.901240 3.420133 2.156449 14 H 4.785770 4.412746 3.222127 2.162015 2.852603 15 O 5.126521 4.304006 2.899196 2.469074 3.730657 16 S 5.184833 4.061108 2.779729 3.078430 4.464147 17 O 5.363607 4.375907 3.251179 3.423154 4.624950 18 H 4.013015 2.644554 2.152024 3.392654 4.540788 19 H 4.820738 4.522631 3.352435 2.178226 2.750508 6 7 8 9 10 6 C 0.000000 7 H 4.774792 0.000000 8 H 2.161200 5.003708 0.000000 9 H 3.402462 2.987953 2.475968 0.000000 10 C 4.301995 1.109653 4.639117 2.669750 0.000000 11 C 3.778686 3.544601 5.399332 4.725938 3.051923 12 H 2.150724 5.195054 4.300730 4.963968 4.703044 13 H 1.088263 5.839633 2.490884 4.301100 5.390147 14 H 4.149817 4.387912 5.849097 5.304998 3.698985 15 O 4.896899 2.941850 6.192361 4.958494 2.634608 16 S 5.350333 2.401350 6.152844 4.405411 1.822961 17 O 5.469451 3.568521 6.292848 4.745282 2.660793 18 H 4.792177 1.773305 4.701908 2.430701 1.108101 19 H 4.095223 4.150043 5.887379 5.453834 3.893814 11 12 13 14 15 11 C 0.000000 12 H 2.651891 0.000000 13 H 4.635168 2.477099 0.000000 14 H 1.111946 2.818219 4.908619 0.000000 15 O 1.427185 4.046901 5.851230 2.060593 0.000000 16 S 2.670079 5.052754 6.399096 3.008977 1.687506 17 O 3.065382 5.148783 6.452416 2.882607 2.581381 18 H 4.022519 5.494704 5.857283 4.510812 3.615057 19 H 1.111018 2.603265 4.810404 1.814081 1.985076 16 17 18 19 16 S 0.000000 17 O 1.464178 0.000000 18 H 2.416817 2.878353 0.000000 19 H 3.548747 4.101619 4.939896 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 -2.957885 -0.860434 0.129401 2 6 0 -1.718619 -1.443706 -0.126262 3 6 0 -0.559024 -0.652360 -0.244164 4 6 0 -0.662665 0.741201 -0.100354 5 6 0 -1.917918 1.319815 0.159023 6 6 0 -3.059474 0.528543 0.271657 7 1 0 0.800888 -1.535842 -1.634795 8 1 0 -3.845881 -1.483851 0.220450 9 1 0 -1.645662 -2.524801 -0.233289 10 6 0 0.727517 -1.342156 -0.544643 11 6 0 0.512599 1.679054 -0.170032 12 1 0 -2.000105 2.400262 0.275731 13 1 0 -4.025564 0.987791 0.471848 14 1 0 0.743970 2.088906 0.837397 15 8 0 1.707816 1.098882 -0.691295 16 16 0 2.201730 -0.385875 -0.059454 17 8 0 2.224117 -0.319133 1.403030 18 1 0 0.770648 -2.333423 -0.051268 19 1 0 0.331382 2.517219 -0.876431 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487162 0.7370310 0.6156813 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 343.1286867175 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\Products\Endo\MIN(GS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000151 -0.000034 -0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081279024E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-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 0.000007969 -0.000040856 -0.000001358 2 6 -0.000052318 -0.000017453 0.000006697 3 6 0.000026126 0.000015059 -0.000011810 4 6 -0.000014626 -0.000012328 0.000005095 5 6 -0.000025739 0.000017711 0.000012314 6 6 -0.000004480 0.000037564 0.000000243 7 1 -0.000000360 0.000012893 0.000022254 8 1 -0.000004937 0.000001029 -0.000002340 9 1 0.000006326 -0.000003566 -0.000007781 10 6 0.000052261 -0.000011893 -0.000039929 11 6 0.000056676 -0.000020369 -0.000009221 12 1 0.000003825 0.000002326 0.000003023 13 1 -0.000002113 -0.000001589 0.000002123 14 1 -0.000003881 0.000014227 -0.000004609 15 8 0.000010860 -0.000052272 0.000027167 16 16 -0.000043706 0.000060283 0.000139387 17 8 0.000008139 -0.000016589 -0.000159356 18 1 -0.000004666 -0.000000816 0.000023643 19 1 -0.000015358 0.000016639 -0.000005541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159356 RMS 0.000035911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159795 RMS 0.000019847 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.75D-07 DEPred=-2.50D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 8.28D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00931 0.01440 0.01601 0.01787 Eigenvalues --- 0.02059 0.02076 0.02095 0.02127 0.02128 Eigenvalues --- 0.02155 0.04159 0.05504 0.06285 0.07035 Eigenvalues --- 0.07533 0.10296 0.11168 0.11762 0.12283 Eigenvalues --- 0.13640 0.16000 0.16009 0.16035 0.16119 Eigenvalues --- 0.19897 0.20432 0.21955 0.22011 0.22779 Eigenvalues --- 0.24328 0.24873 0.26504 0.32168 0.32354 Eigenvalues --- 0.32518 0.32615 0.33200 0.34832 0.34904 Eigenvalues --- 0.34958 0.35023 0.35959 0.39966 0.40964 Eigenvalues --- 0.43395 0.44761 0.45998 0.46685 0.52505 Eigenvalues --- 0.82293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.82715571D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.43538 -0.41573 -0.10949 0.09494 -0.00509 Iteration 1 RMS(Cart)= 0.00053839 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63300 0.00000 -0.00002 0.00001 -0.00001 2.63299 R2 2.64549 0.00004 -0.00001 0.00010 0.00009 2.64558 R3 2.05753 0.00000 -0.00001 0.00001 0.00001 2.05753 R4 2.66229 0.00005 0.00009 0.00005 0.00014 2.66243 R5 2.05758 0.00000 0.00000 0.00001 0.00001 2.05760 R6 2.65467 0.00001 -0.00006 0.00006 0.00000 2.65467 R7 2.81645 0.00003 0.00000 0.00001 0.00001 2.81646 R8 2.65756 0.00003 -0.00002 0.00012 0.00009 2.65765 R9 2.84444 0.00003 -0.00004 0.00013 0.00009 2.84453 R10 2.63340 0.00001 -0.00003 0.00003 0.00001 2.63341 R11 2.05949 0.00000 0.00000 0.00001 0.00001 2.05950 R12 2.05652 0.00000 -0.00001 0.00001 0.00000 2.05652 R13 2.09694 -0.00002 -0.00014 -0.00002 -0.00016 2.09678 R14 3.44490 -0.00002 0.00006 0.00002 0.00008 3.44497 R15 2.09401 0.00001 0.00004 0.00002 0.00006 2.09407 R16 2.10127 0.00000 -0.00001 0.00000 -0.00001 2.10127 R17 2.69699 -0.00001 -0.00004 -0.00004 -0.00008 2.69691 R18 2.09952 0.00002 0.00009 0.00002 0.00010 2.09962 R19 3.18892 -0.00005 -0.00018 -0.00017 -0.00035 3.18857 R20 2.76689 -0.00016 -0.00014 -0.00008 -0.00022 2.76667 A1 2.09270 0.00000 -0.00001 0.00001 0.00000 2.09270 A2 2.09561 0.00000 -0.00001 0.00002 0.00001 2.09562 A3 2.09487 0.00000 0.00002 -0.00003 -0.00001 2.09486 A4 2.10866 0.00000 0.00003 0.00000 0.00003 2.10869 A5 2.08665 0.00001 -0.00003 0.00005 0.00003 2.08668 A6 2.08787 -0.00001 -0.00001 -0.00005 -0.00006 2.08781 A7 2.08051 -0.00001 -0.00007 0.00001 -0.00006 2.08044 A8 2.05715 0.00001 -0.00003 -0.00003 -0.00006 2.05709 A9 2.14534 -0.00001 0.00011 0.00002 0.00013 2.14547 A10 2.08620 0.00001 0.00005 -0.00001 0.00005 2.08624 A11 2.16006 -0.00002 -0.00003 0.00001 -0.00002 2.16003 A12 2.03656 0.00001 -0.00002 0.00000 -0.00002 2.03654 A13 2.10885 0.00000 0.00001 -0.00002 -0.00001 2.10884 A14 2.08858 0.00000 0.00000 0.00000 -0.00001 2.08858 A15 2.08575 0.00001 -0.00001 0.00002 0.00002 2.08577 A16 2.08945 0.00000 -0.00001 0.00000 -0.00001 2.08944 A17 2.09649 0.00000 0.00003 -0.00003 0.00000 2.09649 A18 2.09724 0.00000 -0.00002 0.00002 0.00001 2.09725 A19 1.91339 0.00000 0.00022 -0.00005 0.00016 1.91355 A20 1.98409 0.00000 0.00000 0.00006 0.00006 1.98415 A21 1.93677 -0.00001 0.00007 -0.00018 -0.00011 1.93666 A22 1.87504 -0.00001 -0.00003 0.00005 0.00002 1.87506 A23 1.85324 0.00001 0.00011 0.00009 0.00020 1.85344 A24 1.89577 0.00000 -0.00037 0.00005 -0.00032 1.89545 A25 1.92856 0.00001 -0.00005 0.00013 0.00008 1.92864 A26 2.00150 0.00000 0.00015 -0.00002 0.00013 2.00163 A27 1.95210 -0.00001 -0.00020 0.00000 -0.00019 1.95191 A28 1.88230 0.00000 0.00005 -0.00005 0.00000 1.88230 A29 1.90914 -0.00001 -0.00005 -0.00005 -0.00010 1.90904 A30 1.78345 0.00001 0.00010 -0.00003 0.00007 1.78352 A31 2.05560 0.00001 0.00016 0.00016 0.00032 2.05592 A32 1.69633 0.00000 0.00019 0.00011 0.00030 1.69662 A33 1.87772 0.00001 -0.00023 0.00006 -0.00017 1.87754 A34 1.91597 0.00001 0.00024 0.00014 0.00038 1.91635 D1 0.00032 0.00000 0.00001 -0.00007 -0.00006 0.00026 D2 3.13880 0.00000 -0.00001 0.00000 -0.00001 3.13878 D3 -3.13915 0.00000 -0.00001 -0.00004 -0.00005 -3.13920 D4 -0.00067 0.00000 -0.00003 0.00003 0.00000 -0.00067 D5 -0.00220 0.00000 0.00004 0.00011 0.00015 -0.00205 D6 -3.14110 0.00000 -0.00001 0.00012 0.00012 -3.14098 D7 3.13727 0.00000 0.00006 0.00008 0.00014 3.13740 D8 -0.00163 0.00000 0.00002 0.00009 0.00011 -0.00152 D9 0.00033 0.00000 -0.00008 -0.00010 -0.00018 0.00015 D10 -3.12114 0.00000 -0.00015 -0.00023 -0.00038 -3.12152 D11 -3.13815 0.00000 -0.00006 -0.00017 -0.00023 -3.13837 D12 0.02357 0.00000 -0.00013 -0.00030 -0.00042 0.02315 D13 0.00090 0.00000 0.00010 0.00022 0.00032 0.00122 D14 3.11217 0.00001 0.00031 0.00027 0.00058 3.11275 D15 3.12130 0.00000 0.00017 0.00036 0.00053 3.12183 D16 -0.05062 0.00001 0.00038 0.00041 0.00079 -0.04983 D17 1.42810 0.00000 -0.00046 -0.00036 -0.00082 1.42727 D18 -2.75641 0.00000 -0.00035 -0.00029 -0.00064 -2.75705 D19 -0.61346 -0.00001 -0.00077 -0.00033 -0.00110 -0.61457 D20 -1.69257 0.00000 -0.00053 -0.00050 -0.00103 -1.69359 D21 0.40611 0.00000 -0.00041 -0.00043 -0.00084 0.40527 D22 2.54906 -0.00001 -0.00084 -0.00046 -0.00130 2.54775 D23 -0.00282 0.00000 -0.00005 -0.00019 -0.00024 -0.00305 D24 3.13650 0.00000 -0.00004 -0.00015 -0.00018 3.13632 D25 -3.11619 0.00000 -0.00024 -0.00023 -0.00048 -3.11667 D26 0.02312 0.00000 -0.00023 -0.00019 -0.00042 0.02270 D27 -1.89550 -0.00001 -0.00056 -0.00035 -0.00091 -1.89640 D28 0.23610 -0.00001 -0.00042 -0.00032 -0.00074 0.23536 D29 2.25633 0.00000 -0.00033 -0.00037 -0.00070 2.25562 D30 1.21657 -0.00001 -0.00036 -0.00030 -0.00066 1.21591 D31 -2.93502 -0.00001 -0.00022 -0.00027 -0.00049 -2.93551 D32 -0.91479 0.00000 -0.00012 -0.00033 -0.00045 -0.91525 D33 0.00347 0.00000 -0.00002 0.00002 0.00000 0.00347 D34 -3.14082 0.00000 0.00003 0.00000 0.00003 -3.14079 D35 -3.13585 0.00000 -0.00004 -0.00002 -0.00006 -3.13590 D36 0.00304 0.00000 0.00001 -0.00003 -0.00002 0.00302 D37 -0.79747 0.00000 0.00041 0.00032 0.00072 -0.79675 D38 1.18239 0.00001 0.00068 0.00053 0.00121 1.18360 D39 1.32272 -0.00001 0.00066 0.00032 0.00098 1.32370 D40 -2.98060 0.00000 0.00093 0.00053 0.00147 -2.97913 D41 -2.96278 0.00000 0.00059 0.00047 0.00106 -2.96172 D42 -0.98291 0.00001 0.00086 0.00068 0.00155 -0.98137 D43 -0.84837 -0.00001 0.00049 0.00022 0.00071 -0.84766 D44 1.30815 0.00000 0.00057 0.00034 0.00091 1.30906 D45 -2.96388 0.00000 0.00058 0.00025 0.00083 -2.96305 D46 1.06521 0.00001 -0.00048 -0.00020 -0.00067 1.06453 D47 -0.88350 0.00000 -0.00038 -0.00034 -0.00072 -0.88422 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002344 0.001800 NO RMS Displacement 0.000538 0.001200 YES Predicted change in Energy=-8.412446D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.959240 -0.859420 0.135711 2 6 0 -1.720729 -1.443828 -0.120982 3 6 0 -0.560375 -0.653569 -0.239580 4 6 0 -0.662649 0.740077 -0.095611 5 6 0 -1.917158 1.319869 0.164993 6 6 0 -3.059382 0.529667 0.278408 7 1 0 0.797676 -1.539429 -1.630609 8 1 0 -3.847782 -1.481994 0.227236 9 1 0 -1.648867 -2.524970 -0.228339 10 6 0 0.725306 -1.344717 -0.540661 11 6 0 0.513390 1.676928 -0.166690 12 1 0 -1.998194 2.400379 0.281988 13 1 0 -4.024867 0.989793 0.479512 14 1 0 0.745817 2.087325 0.840270 15 8 0 1.707781 1.095635 -0.688480 16 16 0 2.200870 -0.389488 -0.057354 17 8 0 2.225255 -0.323353 1.405008 18 1 0 0.768050 -2.335501 -0.046213 19 1 0 0.332134 2.514835 -0.873471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393318 0.000000 3 C 2.436754 1.408899 0.000000 4 C 2.808243 2.426853 1.404790 0.000000 5 C 2.415800 2.785388 2.428785 1.406367 0.000000 6 C 1.399983 2.417889 2.813076 2.434850 1.393541 7 H 4.206746 2.937767 2.136355 3.112059 4.332447 8 H 1.088799 2.155706 3.422171 3.897038 3.403178 9 H 2.150271 1.088833 2.164968 3.413323 3.874207 10 C 3.777416 2.483755 1.490406 2.543787 3.818453 11 C 4.310877 3.838293 2.567002 1.505261 2.478925 12 H 3.401660 3.875216 3.415546 2.163993 1.089842 13 H 2.161793 3.404726 3.901337 3.420180 2.156457 14 H 4.786142 4.413264 3.222532 2.162112 2.852442 15 O 5.126657 4.304138 2.899268 2.469180 3.730802 16 S 5.185059 4.061356 2.779823 3.078493 4.464246 17 O 5.364464 4.376631 3.251684 3.423848 4.625733 18 H 4.013054 2.644748 2.151976 3.392421 4.540560 19 H 4.820496 4.522334 3.352190 2.178171 2.750576 6 7 8 9 10 6 C 0.000000 7 H 4.775186 0.000000 8 H 2.161244 5.003515 0.000000 9 H 3.402522 2.987177 2.476000 0.000000 10 C 4.302099 1.109566 4.639143 2.669690 0.000000 11 C 3.778759 3.545255 5.399425 4.726003 3.052065 12 H 2.150743 5.195864 4.300790 4.964023 4.703185 13 H 1.088264 5.840076 2.490930 4.301161 5.390253 14 H 4.149883 4.388767 5.849531 5.305630 3.699500 15 O 4.897043 2.942697 6.192495 4.958589 2.634848 16 S 5.350498 2.401343 6.153109 4.405678 1.823002 17 O 5.470307 3.568164 6.293758 4.745921 2.660575 18 H 4.792056 1.773392 4.702038 2.431164 1.108133 19 H 4.095131 4.150548 5.887096 5.453458 3.893776 11 12 13 14 15 11 C 0.000000 12 H 2.651932 0.000000 13 H 4.635245 2.477129 0.000000 14 H 1.111943 2.817673 4.908579 0.000000 15 O 1.427143 4.047025 5.851381 2.060558 0.000000 16 S 2.670135 5.052786 6.399253 3.009569 1.687320 17 O 3.066243 5.149506 6.453288 2.884274 2.581473 18 H 4.022307 5.494395 5.857134 4.510847 3.615010 19 H 1.111072 2.603577 4.810382 1.814059 1.985133 16 17 18 19 16 S 0.000000 17 O 1.464060 0.000000 18 H 2.416622 2.877191 0.000000 19 H 3.548706 4.102522 4.939650 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 -2.958041 -0.860508 0.129164 2 6 0 -1.718764 -1.443720 -0.126550 3 6 0 -0.559067 -0.652348 -0.244150 4 6 0 -0.662787 0.741191 -0.100182 5 6 0 -1.918061 1.319772 0.159429 6 6 0 -3.059624 0.528474 0.271862 7 1 0 0.800966 -1.536830 -1.634120 8 1 0 -3.846064 -1.483934 0.219924 9 1 0 -1.645784 -2.524787 -0.233912 10 6 0 0.727518 -1.342252 -0.544220 11 6 0 0.512416 1.679167 -0.170243 12 1 0 -2.000222 2.400196 0.276422 13 1 0 -4.025711 0.987668 0.472203 14 1 0 0.743628 2.089724 0.836932 15 8 0 1.707787 1.099044 -0.691089 16 16 0 2.201775 -0.385647 -0.059648 17 8 0 2.224900 -0.319577 1.402737 18 1 0 0.770802 -2.333025 -0.049796 19 1 0 0.330941 2.516944 -0.877122 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487683 0.7369469 0.6155967 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 343.1216025432 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\Products\Endo\MIN(GS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 -0.000024 -0.000014 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) = -0.780082390380E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-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 0.000024159 -0.000015214 -0.000001921 2 6 -0.000025650 0.000011676 0.000003056 3 6 -0.000020900 0.000012694 -0.000001475 4 6 0.000001972 -0.000014280 0.000000815 5 6 -0.000014338 -0.000011355 0.000002143 6 6 0.000020462 0.000019145 -0.000004204 7 1 -0.000005176 0.000004247 -0.000005061 8 1 -0.000002224 0.000004497 -0.000001481 9 1 0.000005113 0.000001150 -0.000004039 10 6 0.000045386 0.000009192 0.000004597 11 6 -0.000002848 0.000001185 -0.000001552 12 1 0.000005231 -0.000004058 0.000001456 13 1 0.000000648 -0.000004770 0.000001633 14 1 -0.000002959 0.000004244 -0.000006284 15 8 -0.000001638 -0.000027177 0.000008587 16 16 -0.000013156 0.000010807 0.000053525 17 8 0.000005947 0.000001343 -0.000059924 18 1 -0.000015719 -0.000003455 0.000006000 19 1 -0.000004307 0.000000130 0.000004129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059924 RMS 0.000015649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059695 RMS 0.000008851 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.11D-07 DEPred=-8.41D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 4.84D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00319 0.00893 0.01430 0.01601 0.01685 Eigenvalues --- 0.02053 0.02060 0.02096 0.02126 0.02128 Eigenvalues --- 0.02156 0.04206 0.05525 0.06120 0.06999 Eigenvalues --- 0.07506 0.10765 0.11208 0.11923 0.12284 Eigenvalues --- 0.13553 0.15996 0.16001 0.16034 0.16060 Eigenvalues --- 0.19702 0.20636 0.21640 0.22000 0.22773 Eigenvalues --- 0.24710 0.25197 0.26168 0.32112 0.32295 Eigenvalues --- 0.32547 0.32681 0.33650 0.34849 0.34920 Eigenvalues --- 0.34962 0.35037 0.36227 0.40080 0.40666 Eigenvalues --- 0.43417 0.44886 0.45888 0.46606 0.55220 Eigenvalues --- 0.72322 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.42429868D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28800 -0.17198 -0.27278 0.18066 -0.02390 Iteration 1 RMS(Cart)= 0.00027640 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63299 -0.00002 -0.00004 -0.00002 -0.00006 2.63292 R2 2.64558 0.00000 0.00002 0.00001 0.00003 2.64561 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66243 0.00000 0.00001 0.00002 0.00002 2.66246 R5 2.05760 0.00000 0.00000 0.00001 0.00000 2.05760 R6 2.65467 -0.00002 -0.00003 -0.00003 -0.00006 2.65461 R7 2.81646 0.00001 0.00000 0.00004 0.00004 2.81650 R8 2.65765 -0.00001 0.00002 -0.00003 -0.00001 2.65764 R9 2.84453 -0.00001 0.00004 -0.00006 -0.00002 2.84451 R10 2.63341 -0.00002 -0.00002 -0.00004 -0.00006 2.63335 R11 2.05950 0.00000 0.00000 -0.00001 -0.00001 2.05949 R12 2.05652 0.00000 0.00000 0.00000 -0.00001 2.05651 R13 2.09678 0.00000 -0.00006 0.00003 -0.00003 2.09675 R14 3.44497 -0.00001 -0.00007 0.00003 -0.00004 3.44494 R15 2.09407 0.00001 0.00002 0.00001 0.00003 2.09409 R16 2.10127 0.00000 -0.00001 -0.00001 -0.00002 2.10125 R17 2.69691 0.00000 -0.00005 0.00003 -0.00002 2.69689 R18 2.09962 0.00000 0.00003 -0.00002 0.00002 2.09964 R19 3.18857 -0.00002 -0.00012 -0.00001 -0.00013 3.18845 R20 2.76667 -0.00006 -0.00012 -0.00001 -0.00013 2.76654 A1 2.09270 0.00000 0.00001 -0.00001 0.00000 2.09270 A2 2.09562 0.00000 0.00001 0.00003 0.00004 2.09565 A3 2.09486 0.00000 -0.00002 -0.00002 -0.00004 2.09483 A4 2.10869 0.00000 0.00001 -0.00001 0.00000 2.10869 A5 2.08668 0.00001 0.00004 0.00002 0.00005 2.08673 A6 2.08781 0.00000 -0.00004 -0.00001 -0.00005 2.08776 A7 2.08044 0.00000 -0.00002 0.00000 -0.00001 2.08043 A8 2.05709 0.00000 0.00001 -0.00001 0.00000 2.05709 A9 2.14547 0.00000 0.00001 0.00001 0.00002 2.14549 A10 2.08624 0.00000 0.00002 0.00000 0.00003 2.08627 A11 2.16003 0.00000 -0.00004 0.00004 0.00000 2.16004 A12 2.03654 -0.00001 0.00002 -0.00004 -0.00003 2.03651 A13 2.10884 0.00000 -0.00002 0.00001 -0.00001 2.10883 A14 2.08858 0.00000 0.00000 -0.00003 -0.00003 2.08854 A15 2.08577 0.00001 0.00002 0.00002 0.00004 2.08581 A16 2.08944 0.00000 0.00000 0.00001 0.00000 2.08945 A17 2.09649 0.00000 -0.00001 -0.00002 -0.00003 2.09646 A18 2.09725 0.00000 0.00001 0.00002 0.00003 2.09728 A19 1.91355 -0.00001 0.00000 -0.00004 -0.00003 1.91352 A20 1.98415 0.00001 0.00002 0.00004 0.00006 1.98421 A21 1.93666 -0.00001 -0.00009 -0.00006 -0.00015 1.93651 A22 1.87506 0.00000 -0.00001 0.00000 -0.00001 1.87505 A23 1.85344 0.00000 0.00011 -0.00001 0.00010 1.85354 A24 1.89545 0.00001 -0.00001 0.00006 0.00005 1.89550 A25 1.92864 0.00001 0.00003 0.00002 0.00005 1.92869 A26 2.00163 -0.00001 0.00002 -0.00003 -0.00001 2.00162 A27 1.95191 -0.00001 -0.00007 -0.00002 -0.00009 1.95182 A28 1.88230 0.00000 0.00002 0.00003 0.00005 1.88235 A29 1.90904 0.00000 -0.00006 -0.00001 -0.00007 1.90896 A30 1.78352 0.00001 0.00006 0.00001 0.00007 1.78359 A31 2.05592 0.00001 0.00001 0.00010 0.00011 2.05603 A32 1.69662 -0.00001 0.00001 -0.00001 0.00000 1.69662 A33 1.87754 0.00001 0.00003 0.00004 0.00007 1.87761 A34 1.91635 0.00000 0.00007 0.00002 0.00009 1.91644 D1 0.00026 0.00000 0.00000 0.00000 -0.00001 0.00025 D2 3.13878 0.00000 -0.00002 0.00003 0.00001 3.13879 D3 -3.13920 0.00000 0.00002 -0.00005 -0.00003 -3.13923 D4 -0.00067 0.00000 0.00001 -0.00001 -0.00001 -0.00068 D5 -0.00205 0.00000 0.00007 0.00005 0.00012 -0.00194 D6 -3.14098 0.00000 0.00008 0.00002 0.00010 -3.14088 D7 3.13740 0.00000 0.00004 0.00010 0.00014 3.13754 D8 -0.00152 0.00000 0.00005 0.00007 0.00012 -0.00140 D9 0.00015 0.00000 -0.00010 -0.00007 -0.00018 -0.00003 D10 -3.12152 0.00000 -0.00018 -0.00010 -0.00027 -3.12179 D11 -3.13837 0.00000 -0.00008 -0.00011 -0.00020 -3.13857 D12 0.02315 0.00000 -0.00016 -0.00013 -0.00029 0.02286 D13 0.00122 0.00000 0.00015 0.00011 0.00026 0.00148 D14 3.11275 0.00001 0.00022 0.00019 0.00041 3.11316 D15 3.12183 0.00000 0.00022 0.00013 0.00035 3.12218 D16 -0.04983 0.00001 0.00029 0.00021 0.00051 -0.04933 D17 1.42727 0.00000 -0.00012 -0.00019 -0.00031 1.42696 D18 -2.75705 0.00000 -0.00013 -0.00018 -0.00031 -2.75736 D19 -0.61457 0.00000 -0.00020 -0.00012 -0.00032 -0.61489 D20 -1.69359 0.00000 -0.00020 -0.00021 -0.00041 -1.69400 D21 0.40527 0.00000 -0.00020 -0.00020 -0.00041 0.40486 D22 2.54775 0.00001 -0.00028 -0.00014 -0.00042 2.54733 D23 -0.00305 0.00000 -0.00009 -0.00007 -0.00015 -0.00321 D24 3.13632 0.00000 -0.00011 -0.00004 -0.00016 3.13616 D25 -3.11667 0.00000 -0.00015 -0.00014 -0.00029 -3.11696 D26 0.02270 0.00000 -0.00018 -0.00012 -0.00030 0.02240 D27 -1.89640 -0.00001 -0.00027 -0.00020 -0.00047 -1.89687 D28 0.23536 0.00000 -0.00021 -0.00017 -0.00037 0.23499 D29 2.25562 0.00000 -0.00016 -0.00019 -0.00035 2.25527 D30 1.21591 0.00000 -0.00020 -0.00012 -0.00032 1.21559 D31 -2.93551 0.00000 -0.00014 -0.00009 -0.00022 -2.93574 D32 -0.91525 0.00000 -0.00009 -0.00011 -0.00020 -0.91545 D33 0.00347 0.00000 -0.00002 -0.00001 -0.00003 0.00343 D34 -3.14079 0.00000 -0.00003 0.00001 -0.00002 -3.14081 D35 -3.13590 0.00000 0.00001 -0.00004 -0.00003 -3.13594 D36 0.00302 0.00000 -0.00001 -0.00001 -0.00002 0.00300 D37 -0.79675 0.00000 0.00004 0.00017 0.00021 -0.79654 D38 1.18360 0.00000 0.00013 0.00019 0.00033 1.18393 D39 1.32370 0.00000 0.00005 0.00015 0.00020 1.32390 D40 -2.97913 0.00000 0.00014 0.00018 0.00031 -2.97882 D41 -2.96172 0.00001 0.00016 0.00017 0.00033 -2.96138 D42 -0.98137 0.00001 0.00025 0.00020 0.00045 -0.98091 D43 -0.84766 -0.00001 0.00004 0.00009 0.00013 -0.84753 D44 1.30906 0.00000 0.00011 0.00011 0.00022 1.30929 D45 -2.96305 0.00000 0.00007 0.00012 0.00019 -2.96286 D46 1.06453 0.00000 0.00003 -0.00009 -0.00006 1.06447 D47 -0.88422 -0.00001 -0.00002 -0.00013 -0.00016 -0.88438 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001071 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-2.042024D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,16) 1.823 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1081 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6873 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4641 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 119.903 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.07 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0268 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8189 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.558 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6228 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2006 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8627 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9262 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.533 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7609 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6852 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8278 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6665 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5055 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7163 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.12 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1635 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6384 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.6836 -DE/DX = 0.0 ! ! A21 A(3,10,18) 110.9627 -DE/DX = 0.0 ! ! A22 A(7,10,16) 107.4328 -DE/DX = 0.0 ! ! A23 A(7,10,18) 106.1941 -DE/DX = 0.0 ! ! A24 A(16,10,18) 108.6014 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5031 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.6848 -DE/DX = 0.0 ! ! A27 A(4,11,19) 111.8359 -DE/DX = 0.0 ! ! A28 A(14,11,15) 107.8479 -DE/DX = 0.0 ! ! A29 A(14,11,19) 109.3797 -DE/DX = 0.0 ! ! A30 A(15,11,19) 102.1881 -DE/DX = 0.0 ! ! A31 A(11,15,16) 117.7956 -DE/DX = 0.0 ! ! A32 A(10,16,15) 97.2093 -DE/DX = 0.0 ! ! A33 A(10,16,17) 107.5754 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.7986 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0149 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8391 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8627 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0386 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1177 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.965 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7601 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0872 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0084 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.8497 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8156 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.3263 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0701 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.3475 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.8675 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.8552 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.7767 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -157.9673 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -35.212 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -97.0358 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 23.2202 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 145.9755 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1749 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6976 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.572 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.3005 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -108.656 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 13.4851 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 129.2378 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 69.6665 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -168.1924 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -52.4398 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1986 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9541 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6741 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1731 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -45.6503 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) 67.8153 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 75.8426 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -170.6918 -DE/DX = 0.0 ! ! D41 D(18,10,16,15) -169.6938 -DE/DX = 0.0 ! ! D42 D(18,10,16,17) -56.2282 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) -48.5671 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 75.0039 -DE/DX = 0.0 ! ! D45 D(19,11,15,16) -169.7701 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) 60.9932 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) -50.6623 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.959240 -0.859420 0.135711 2 6 0 -1.720729 -1.443828 -0.120982 3 6 0 -0.560375 -0.653569 -0.239580 4 6 0 -0.662649 0.740077 -0.095611 5 6 0 -1.917158 1.319869 0.164993 6 6 0 -3.059382 0.529667 0.278408 7 1 0 0.797676 -1.539429 -1.630609 8 1 0 -3.847782 -1.481994 0.227236 9 1 0 -1.648867 -2.524970 -0.228339 10 6 0 0.725306 -1.344717 -0.540661 11 6 0 0.513390 1.676928 -0.166690 12 1 0 -1.998194 2.400379 0.281988 13 1 0 -4.024867 0.989793 0.479512 14 1 0 0.745817 2.087325 0.840270 15 8 0 1.707781 1.095635 -0.688480 16 16 0 2.200870 -0.389488 -0.057354 17 8 0 2.225255 -0.323353 1.405008 18 1 0 0.768050 -2.335501 -0.046213 19 1 0 0.332134 2.514835 -0.873471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393318 0.000000 3 C 2.436754 1.408899 0.000000 4 C 2.808243 2.426853 1.404790 0.000000 5 C 2.415800 2.785388 2.428785 1.406367 0.000000 6 C 1.399983 2.417889 2.813076 2.434850 1.393541 7 H 4.206746 2.937767 2.136355 3.112059 4.332447 8 H 1.088799 2.155706 3.422171 3.897038 3.403178 9 H 2.150271 1.088833 2.164968 3.413323 3.874207 10 C 3.777416 2.483755 1.490406 2.543787 3.818453 11 C 4.310877 3.838293 2.567002 1.505261 2.478925 12 H 3.401660 3.875216 3.415546 2.163993 1.089842 13 H 2.161793 3.404726 3.901337 3.420180 2.156457 14 H 4.786142 4.413264 3.222532 2.162112 2.852442 15 O 5.126657 4.304138 2.899268 2.469180 3.730802 16 S 5.185059 4.061356 2.779823 3.078493 4.464246 17 O 5.364464 4.376631 3.251684 3.423848 4.625733 18 H 4.013054 2.644748 2.151976 3.392421 4.540560 19 H 4.820496 4.522334 3.352190 2.178171 2.750576 6 7 8 9 10 6 C 0.000000 7 H 4.775186 0.000000 8 H 2.161244 5.003515 0.000000 9 H 3.402522 2.987177 2.476000 0.000000 10 C 4.302099 1.109566 4.639143 2.669690 0.000000 11 C 3.778759 3.545255 5.399425 4.726003 3.052065 12 H 2.150743 5.195864 4.300790 4.964023 4.703185 13 H 1.088264 5.840076 2.490930 4.301161 5.390253 14 H 4.149883 4.388767 5.849531 5.305630 3.699500 15 O 4.897043 2.942697 6.192495 4.958589 2.634848 16 S 5.350498 2.401343 6.153109 4.405678 1.823002 17 O 5.470307 3.568164 6.293758 4.745921 2.660575 18 H 4.792056 1.773392 4.702038 2.431164 1.108133 19 H 4.095131 4.150548 5.887096 5.453458 3.893776 11 12 13 14 15 11 C 0.000000 12 H 2.651932 0.000000 13 H 4.635245 2.477129 0.000000 14 H 1.111943 2.817673 4.908579 0.000000 15 O 1.427143 4.047025 5.851381 2.060558 0.000000 16 S 2.670135 5.052786 6.399253 3.009569 1.687320 17 O 3.066243 5.149506 6.453288 2.884274 2.581473 18 H 4.022307 5.494395 5.857134 4.510847 3.615010 19 H 1.111072 2.603577 4.810382 1.814059 1.985133 16 17 18 19 16 S 0.000000 17 O 1.464060 0.000000 18 H 2.416622 2.877191 0.000000 19 H 3.548706 4.102522 4.939650 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 -2.958041 -0.860508 0.129164 2 6 0 -1.718764 -1.443720 -0.126550 3 6 0 -0.559067 -0.652348 -0.244150 4 6 0 -0.662787 0.741191 -0.100182 5 6 0 -1.918061 1.319772 0.159429 6 6 0 -3.059624 0.528474 0.271862 7 1 0 0.800966 -1.536830 -1.634120 8 1 0 -3.846064 -1.483934 0.219924 9 1 0 -1.645784 -2.524787 -0.233912 10 6 0 0.727518 -1.342252 -0.544220 11 6 0 0.512416 1.679167 -0.170243 12 1 0 -2.000222 2.400196 0.276422 13 1 0 -4.025711 0.987668 0.472203 14 1 0 0.743628 2.089724 0.836932 15 8 0 1.707787 1.099044 -0.691089 16 16 0 2.201775 -0.385647 -0.059648 17 8 0 2.224900 -0.319577 1.402737 18 1 0 0.770802 -2.333025 -0.049796 19 1 0 0.330941 2.516944 -0.877122 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487683 0.7369469 0.6155967 ********************************************************************** 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 -- -1.16457 -1.10356 -1.06583 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92040 -0.86108 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51514 -0.48780 Alpha occ. eigenvalues -- -0.47462 -0.46801 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01026 0.02676 0.04944 Alpha virt. eigenvalues -- 0.09008 0.11161 0.12330 0.13722 0.16165 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20220 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21085 0.21693 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22872 0.23396 0.26673 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16457 -1.10356 -1.06583 -1.00318 -0.98080 1 1 C 1S 0.02551 0.32916 -0.16868 -0.08312 0.39493 2 1PX 0.01645 0.10606 -0.03763 0.05666 0.02487 3 1PY 0.00578 0.07177 -0.02725 -0.10689 0.01215 4 1PZ -0.00192 -0.01123 0.00361 -0.01926 -0.00333 5 2 C 1S 0.05640 0.33989 -0.14654 0.22386 0.23071 6 1PX 0.02785 -0.00079 0.02542 0.14499 -0.14616 7 1PY 0.02137 0.12818 -0.03649 -0.00813 0.01162 8 1PZ -0.00121 0.01062 -0.00836 -0.02601 0.02452 9 3 C 1S 0.15957 0.36003 -0.04332 0.37763 -0.14103 10 1PX 0.05299 -0.10720 0.06747 0.08014 -0.09553 11 1PY 0.01737 0.05703 0.05009 -0.14383 -0.13101 12 1PZ 0.00120 0.01814 -0.01156 -0.03334 0.00317 13 4 C 1S 0.13482 0.37696 0.08386 -0.08700 -0.40045 14 1PX 0.04687 -0.08875 0.12515 0.08312 -0.03695 15 1PY -0.02769 -0.06023 0.06367 -0.18454 -0.07274 16 1PZ -0.00420 0.00774 -0.01758 -0.03349 -0.00510 17 5 C 1S 0.04281 0.35052 -0.06843 -0.31484 -0.17524 18 1PX 0.02223 0.02265 0.05802 0.03077 -0.18249 19 1PY -0.01753 -0.12443 0.04706 0.02037 -0.03979 20 1PZ -0.00425 -0.01575 -0.00582 -0.00343 0.02523 21 6 C 1S 0.02334 0.33004 -0.15131 -0.27948 0.21812 22 1PX 0.01520 0.11705 -0.02938 -0.05481 -0.04725 23 1PY -0.00478 -0.05080 0.03494 -0.03727 -0.14180 24 1PZ -0.00272 -0.02390 0.00788 0.00546 -0.00557 25 7 H 1S 0.07420 0.03833 0.00240 0.19829 -0.03803 26 8 H 1S 0.00509 0.09404 -0.05569 -0.03075 0.16651 27 9 H 1S 0.01987 0.09967 -0.04913 0.11592 0.09275 28 10 C 1S 0.22080 0.08675 -0.01509 0.45341 -0.10447 29 1PX 0.04333 -0.08734 -0.00320 -0.09114 0.03328 30 1PY 0.07358 0.02217 0.02648 0.01805 -0.02466 31 1PZ 0.04487 -0.00090 -0.02278 0.00237 -0.01043 32 11 C 1S 0.15985 0.14888 0.36708 -0.17329 -0.25624 33 1PX 0.05356 -0.05722 0.13875 0.00993 0.20523 34 1PY -0.07906 -0.04145 -0.08322 -0.02404 -0.00146 35 1PZ -0.00718 -0.00313 -0.06325 -0.00164 -0.04560 36 12 H 1S 0.01293 0.10546 -0.00931 -0.13634 -0.09347 37 13 H 1S 0.00438 0.09410 -0.04931 -0.11149 0.08982 38 14 H 1S 0.06373 0.05320 0.13146 -0.08092 -0.11107 39 15 O 1S 0.31780 0.03094 0.63197 -0.07078 0.41979 40 1PX -0.04870 -0.05268 -0.17329 0.04221 0.06533 41 1PY -0.10249 0.02506 0.02510 -0.06970 -0.07064 42 1PZ 0.11083 -0.00213 0.09453 -0.03235 0.02644 43 16 S 1S 0.57488 -0.13895 -0.09927 0.05078 0.06385 44 1PX -0.13591 -0.02078 -0.06342 -0.10843 0.00647 45 1PY 0.07361 -0.00674 0.12820 -0.07532 0.11862 46 1PZ 0.20558 -0.10462 -0.20832 -0.14432 -0.06382 47 1D 0 0.05183 -0.02763 -0.05178 -0.03490 -0.00944 48 1D+1 0.01468 -0.00181 0.00189 0.00674 0.00253 49 1D-1 -0.00302 0.00015 -0.01000 -0.00014 -0.01584 50 1D+2 -0.00667 0.00363 -0.00978 0.00605 -0.01817 51 1D-2 -0.00050 -0.00047 -0.01510 0.01483 -0.01172 52 17 O 1S 0.47679 -0.21009 -0.35823 -0.24810 -0.06461 53 1PX -0.03145 -0.00185 -0.00816 -0.01974 0.00555 54 1PY -0.00247 0.00489 0.03214 -0.01378 0.02036 55 1PZ -0.27570 0.09666 0.13312 0.05800 0.00460 56 18 H 1S 0.08061 0.03203 -0.02515 0.19625 -0.03719 57 19 H 1S 0.04355 0.05947 0.13820 -0.08626 -0.11716 6 7 8 9 10 O O O O O Eigenvalues -- -0.92040 -0.86108 -0.81016 -0.78517 -0.70604 1 1 C 1S 0.15423 0.27746 0.24151 -0.07829 0.20996 2 1PX 0.10786 -0.12866 -0.00817 0.17043 -0.08500 3 1PY -0.17453 0.04811 -0.11568 -0.22935 -0.11945 4 1PZ -0.03350 0.02522 -0.00826 -0.04826 -0.00192 5 2 C 1S 0.35180 -0.09067 -0.01118 0.33026 -0.15381 6 1PX -0.04398 -0.14607 -0.23185 -0.05520 -0.21927 7 1PY 0.00383 -0.06534 0.01932 -0.17906 -0.00435 8 1PZ 0.00778 0.01801 0.04314 -0.00645 0.02356 9 3 C 1S 0.09522 -0.20256 -0.15166 -0.24698 -0.13560 10 1PX -0.15674 0.17950 -0.01732 -0.10856 0.12444 11 1PY -0.02406 -0.10231 0.20915 -0.26029 0.11082 12 1PZ 0.02604 -0.03986 0.03576 -0.00272 -0.04658 13 4 C 1S 0.03931 -0.16136 0.23350 -0.15100 0.17308 14 1PX 0.12423 0.18609 0.04464 -0.16052 -0.14675 15 1PY -0.01201 0.16721 0.06162 0.30384 0.07637 16 1PZ -0.02020 -0.01265 0.01570 0.05685 -0.00964 17 5 C 1S -0.30934 -0.14316 -0.11101 0.32576 0.10957 18 1PX 0.13415 -0.09446 0.22510 0.03823 0.24277 19 1PY 0.01748 0.04455 -0.01649 0.17714 0.00785 20 1PZ -0.01977 0.02020 -0.03302 0.01072 -0.05330 21 6 C 1S -0.30397 0.20403 -0.19990 -0.18956 -0.19939 22 1PX -0.04540 -0.12795 -0.01359 0.14632 0.07445 23 1PY -0.14225 -0.12142 -0.18579 0.18246 -0.14810 24 1PZ -0.00546 0.00980 -0.01316 -0.00673 -0.03104 25 7 H 1S -0.13195 0.16038 -0.07205 0.05883 0.19165 26 8 H 1S 0.07442 0.17057 0.15002 -0.04166 0.18229 27 9 H 1S 0.15437 -0.00736 -0.02919 0.25347 -0.07625 28 10 C 1S -0.26761 0.31435 -0.13770 0.06771 0.23351 29 1PX -0.10364 0.08410 0.19901 0.10285 0.03272 30 1PY -0.01933 -0.06455 0.11161 -0.13229 -0.14129 31 1PZ 0.02041 -0.02013 0.01182 -0.01816 -0.11097 32 11 C 1S 0.26720 0.36156 0.00286 0.05394 -0.19462 33 1PX 0.02467 -0.00765 -0.20670 -0.02032 -0.03695 34 1PY 0.02920 0.09681 -0.06654 0.12561 -0.10090 35 1PZ -0.01276 0.00911 0.09350 0.02363 -0.12239 36 12 H 1S -0.13637 -0.03098 -0.07231 0.25042 0.03921 37 13 H 1S -0.14868 0.12894 -0.12959 -0.11677 -0.17517 38 14 H 1S 0.11733 0.17854 0.01149 0.06185 -0.18261 39 15 O 1S -0.05569 -0.26162 -0.17263 0.02038 0.22706 40 1PX -0.13413 -0.17682 0.12974 0.05772 0.00501 41 1PY 0.18878 0.14538 -0.27960 -0.01299 0.07410 42 1PZ 0.02188 0.01939 0.03749 0.00461 -0.16485 43 16 S 1S -0.23112 0.01711 0.36665 0.12660 -0.26998 44 1PX 0.10934 -0.07921 -0.05866 0.00423 -0.01584 45 1PY 0.00994 -0.18425 0.05606 -0.02316 -0.07830 46 1PZ 0.17819 -0.00193 -0.13371 -0.03990 -0.01472 47 1D 0 0.03624 -0.00857 -0.02632 -0.00559 0.00675 48 1D+1 -0.01159 0.00264 0.00681 0.00200 0.00785 49 1D-1 0.01080 0.02524 -0.01417 -0.00081 -0.00018 50 1D+2 0.00791 0.02107 -0.01239 -0.00873 0.00270 51 1D-2 -0.01016 0.02357 -0.00515 0.00660 0.01474 52 17 O 1S 0.29073 -0.06045 -0.34089 -0.09744 0.30247 53 1PX 0.02054 -0.02327 -0.01831 0.00440 0.00852 54 1PY 0.00572 -0.03952 0.01445 -0.01008 -0.03461 55 1PZ -0.00464 0.00239 -0.09484 -0.03718 0.17963 56 18 H 1S -0.10373 0.16862 -0.11287 0.10003 0.15512 57 19 H 1S 0.12792 0.19478 -0.03870 0.07558 -0.08691 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57237 1 1 C 1S -0.03272 0.00289 0.07308 -0.14214 -0.09284 2 1PX 0.24326 0.02482 0.12105 0.30247 -0.07677 3 1PY 0.12548 0.26024 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57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85236 37 13 H 1S 0.00000 0.85082 38 14 H 1S 0.00000 0.00000 0.85288 39 15 O 1S 0.00000 0.00000 0.00000 1.86813 40 1PX 0.00000 0.00000 0.00000 0.00000 1.47867 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.52035 42 1PZ 0.00000 1.70507 43 16 S 1S 0.00000 0.00000 1.83092 44 1PX 0.00000 0.00000 0.00000 1.04366 45 1PY 0.00000 0.00000 0.00000 0.00000 0.76783 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.78735 47 1D 0 0.00000 0.08237 48 1D+1 0.00000 0.00000 0.10891 49 1D-1 0.00000 0.00000 0.00000 0.10134 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.02252 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.03923 52 17 O 1S 0.00000 1.88528 53 1PX 0.00000 0.00000 1.77381 54 1PY 0.00000 0.00000 0.00000 1.70569 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32682 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 0.80713 57 19 H 1S 0.00000 0.84477 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02898 3 1PY 1.00157 4 1PZ 0.98389 5 2 C 1S 1.10919 6 1PX 0.98327 7 1PY 1.07184 8 1PZ 1.03692 9 3 C 1S 1.07824 10 1PX 0.91971 11 1PY 0.93783 12 1PZ 0.96115 13 4 C 1S 1.10260 14 1PX 0.97856 15 1PY 0.98097 16 1PZ 1.03071 17 5 C 1S 1.10519 18 1PX 0.97016 19 1PY 1.06470 20 1PZ 1.00211 21 6 C 1S 1.10439 22 1PX 1.04548 23 1PY 0.99289 24 1PZ 1.01525 25 7 H 1S 0.80516 26 8 H 1S 0.85440 27 9 H 1S 0.84793 28 10 C 1S 1.13368 29 1PX 1.11262 30 1PY 1.16922 31 1PZ 1.19142 32 11 C 1S 1.09747 33 1PX 0.82937 34 1PY 0.99128 35 1PZ 1.10132 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.85288 39 15 O 1S 1.86813 40 1PX 1.47867 41 1PY 1.52035 42 1PZ 1.70507 43 16 S 1S 1.83092 44 1PX 1.04366 45 1PY 0.76783 46 1PZ 0.78735 47 1D 0 0.08237 48 1D+1 0.10891 49 1D-1 0.10134 50 1D+2 0.02252 51 1D-2 0.03923 52 17 O 1S 1.88528 53 1PX 1.77381 54 1PY 1.70569 55 1PZ 1.32682 56 18 H 1S 0.80713 57 19 H 1S 0.84477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119044 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201219 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896936 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092836 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142151 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158013 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.805163 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847929 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606939 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019443 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852361 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.850819 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852884 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572225 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784129 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691606 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807128 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.844775 Mulliken charges: 1 1 C -0.119044 2 C -0.201219 3 C 0.103064 4 C -0.092836 5 C -0.142151 6 C -0.158013 7 H 0.194837 8 H 0.145599 9 H 0.152071 10 C -0.606939 11 C -0.019443 12 H 0.147639 13 H 0.149181 14 H 0.147116 15 O -0.572225 16 S 1.215871 17 O -0.691606 18 H 0.192872 19 H 0.155225 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026555 2 C -0.049147 3 C 0.103064 4 C -0.092836 5 C 0.005488 6 C -0.008832 10 C -0.219230 11 C 0.282898 15 O -0.572225 16 S 1.215871 17 O -0.691606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4421 Y= -0.9220 Z= -2.6676 Tot= 3.1695 N-N= 3.431216025432D+02 E-N=-6.145741883418D+02 KE=-3.440767336748D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164572 -0.938738 2 O -1.103562 -1.088976 3 O -1.065825 -0.917298 4 O -1.003177 -0.996241 5 O -0.980795 -0.942775 6 O -0.920399 -0.884437 7 O -0.861083 -0.837744 8 O -0.810162 -0.726930 9 O -0.785173 -0.775387 10 O -0.706045 -0.673648 11 O -0.649436 -0.581841 12 O -0.616399 -0.549611 13 O -0.590194 -0.545215 14 O -0.587719 -0.554928 15 O -0.572374 -0.571990 16 O -0.545482 -0.494915 17 O -0.535336 -0.463271 18 O -0.526531 -0.505386 19 O -0.515139 -0.451727 20 O -0.487796 -0.437022 21 O -0.474616 -0.430540 22 O -0.468013 -0.415024 23 O -0.450896 -0.407701 24 O -0.445695 -0.378235 25 O -0.409657 -0.292043 26 O -0.396677 -0.290056 27 O -0.359017 -0.392920 28 O -0.348019 -0.387000 29 O -0.328893 -0.272238 30 V 0.004049 -0.286034 31 V 0.005491 -0.279935 32 V 0.010260 -0.112228 33 V 0.026759 -0.144426 34 V 0.049437 -0.127076 35 V 0.090077 -0.244023 36 V 0.111610 -0.130435 37 V 0.123301 -0.211537 38 V 0.137217 -0.203387 39 V 0.161652 -0.226192 40 V 0.170553 -0.208477 41 V 0.174434 -0.172439 42 V 0.178259 -0.223120 43 V 0.180082 -0.226212 44 V 0.185537 -0.201740 45 V 0.192960 -0.249398 46 V 0.200420 -0.249337 47 V 0.202205 -0.236884 48 V 0.206753 -0.196267 49 V 0.209258 -0.238130 50 V 0.210850 -0.180648 51 V 0.216926 -0.144875 52 V 0.220323 -0.229988 53 V 0.222541 -0.228581 54 V 0.226301 -0.190812 55 V 0.228723 -0.122984 56 V 0.233961 -0.106296 57 V 0.266728 -0.032244 Total kinetic energy from orbitals=-3.440767336748D+01 1|1| IMPERIAL COLLEGE-CHWS-148|FOpt|RPM6|ZDO|C8H8O2S1|HZ4315|21-Mar-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-2.9592397746,-0.8594195946,0.13 57105509|C,-1.7207287314,-1.4438280209,-0.1209817775|C,-0.5603750325,- 0.6535688407,-0.2395798354|C,-0.6626487829,0.7400766085,-0.0956110922| C,-1.9171583726,1.3198692374,0.1649928066|C,-3.0593819757,0.5296670422 ,0.2784078662|H,0.7976757412,-1.5394294582,-1.6306087616|H,-3.84778245 22,-1.4819938828,0.2272356721|H,-1.6488674445,-2.524970297,-0.22833872 04|C,0.7253061216,-1.3447167842,-0.54066056|C,0.5133895402,1.676928162 5,-0.1666903995|H,-1.998193995,2.400378847,0.2819878598|H,-4.024866591 8,0.9897932145,0.4795119597|H,0.745817449,2.0873248741,0.8402703398|O, 1.70778088,1.0956351311,-0.6884801134|S,2.2008696122,-0.3894880844,-0. 0573536612|O,2.2252553317,-0.3233530916,1.4050084618|H,0.7680499923,-2 .3355011916,-0.046212665|H,0.332134125,2.5148351987,-0.8734713207||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=8.242e-009|RMSF=1.5 65e-005|Dipole=-0.5685548,-0.3622736,-1.0490437|PG=C01 [X(C8H8O2S1)]|| @ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 17:30:46 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\Products\Endo\MIN(GS-PM6).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9592397746,-0.8594195946,0.1357105509 C,0,-1.7207287314,-1.4438280209,-0.1209817775 C,0,-0.5603750325,-0.6535688407,-0.2395798354 C,0,-0.6626487829,0.7400766085,-0.0956110922 C,0,-1.9171583726,1.3198692374,0.1649928066 C,0,-3.0593819757,0.5296670422,0.2784078662 H,0,0.7976757412,-1.5394294582,-1.6306087616 H,0,-3.8477824522,-1.4819938828,0.2272356721 H,0,-1.6488674445,-2.524970297,-0.2283387204 C,0,0.7253061216,-1.3447167842,-0.54066056 C,0,0.5133895402,1.6769281625,-0.1666903995 H,0,-1.998193995,2.400378847,0.2819878598 H,0,-4.0248665918,0.9897932145,0.4795119597 H,0,0.745817449,2.0873248741,0.8402703398 O,0,1.70778088,1.0956351311,-0.6884801134 S,0,2.2008696122,-0.3894880844,-0.0573536612 O,0,2.2252553317,-0.3233530916,1.4050084618 H,0,0.7680499923,-2.3355011916,-0.046212665 H,0,0.332134125,2.5148351987,-0.8734713207 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4089 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5053 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1096 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.823 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1081 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1119 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6873 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4641 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.903 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.07 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0268 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8189 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.558 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6228 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2006 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8627 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9262 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.533 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7609 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6852 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8278 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6665 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5055 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7163 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.12 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1635 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.6384 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 113.6836 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 110.9627 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 107.4328 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 106.1941 calculate D2E/DX2 analytically ! ! A24 A(16,10,18) 108.6014 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 110.5031 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 114.6848 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 111.8359 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 107.8479 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 109.3797 calculate D2E/DX2 analytically ! ! A30 A(15,11,19) 102.1881 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 117.7956 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 97.2093 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 107.5754 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.7986 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0149 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8391 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.8627 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0386 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1177 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.965 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7601 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0872 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0084 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.8497 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8156 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.3263 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0701 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.3475 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.8675 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.8552 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 81.7767 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -157.9673 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -35.212 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -97.0358 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 23.2202 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 145.9755 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.1749 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.6976 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -178.572 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 1.3005 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -108.656 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 13.4851 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 129.2378 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 69.6665 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -168.1924 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -52.4398 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.1986 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.9541 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.6741 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1731 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) -45.6503 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) 67.8153 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 75.8426 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) -170.6918 calculate D2E/DX2 analytically ! ! D41 D(18,10,16,15) -169.6938 calculate D2E/DX2 analytically ! ! D42 D(18,10,16,17) -56.2282 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) -48.5671 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) 75.0039 calculate D2E/DX2 analytically ! ! D45 D(19,11,15,16) -169.7701 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) 60.9932 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,17) -50.6623 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 -2.959240 -0.859420 0.135711 2 6 0 -1.720729 -1.443828 -0.120982 3 6 0 -0.560375 -0.653569 -0.239580 4 6 0 -0.662649 0.740077 -0.095611 5 6 0 -1.917158 1.319869 0.164993 6 6 0 -3.059382 0.529667 0.278408 7 1 0 0.797676 -1.539429 -1.630609 8 1 0 -3.847782 -1.481994 0.227236 9 1 0 -1.648867 -2.524970 -0.228339 10 6 0 0.725306 -1.344717 -0.540661 11 6 0 0.513390 1.676928 -0.166690 12 1 0 -1.998194 2.400379 0.281988 13 1 0 -4.024867 0.989793 0.479512 14 1 0 0.745817 2.087325 0.840270 15 8 0 1.707781 1.095635 -0.688480 16 16 0 2.200870 -0.389488 -0.057354 17 8 0 2.225255 -0.323353 1.405008 18 1 0 0.768050 -2.335501 -0.046213 19 1 0 0.332134 2.514835 -0.873471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393318 0.000000 3 C 2.436754 1.408899 0.000000 4 C 2.808243 2.426853 1.404790 0.000000 5 C 2.415800 2.785388 2.428785 1.406367 0.000000 6 C 1.399983 2.417889 2.813076 2.434850 1.393541 7 H 4.206746 2.937767 2.136355 3.112059 4.332447 8 H 1.088799 2.155706 3.422171 3.897038 3.403178 9 H 2.150271 1.088833 2.164968 3.413323 3.874207 10 C 3.777416 2.483755 1.490406 2.543787 3.818453 11 C 4.310877 3.838293 2.567002 1.505261 2.478925 12 H 3.401660 3.875216 3.415546 2.163993 1.089842 13 H 2.161793 3.404726 3.901337 3.420180 2.156457 14 H 4.786142 4.413264 3.222532 2.162112 2.852442 15 O 5.126657 4.304138 2.899268 2.469180 3.730802 16 S 5.185059 4.061356 2.779823 3.078493 4.464246 17 O 5.364464 4.376631 3.251684 3.423848 4.625733 18 H 4.013054 2.644748 2.151976 3.392421 4.540560 19 H 4.820496 4.522334 3.352190 2.178171 2.750576 6 7 8 9 10 6 C 0.000000 7 H 4.775186 0.000000 8 H 2.161244 5.003515 0.000000 9 H 3.402522 2.987177 2.476000 0.000000 10 C 4.302099 1.109566 4.639143 2.669690 0.000000 11 C 3.778759 3.545255 5.399425 4.726003 3.052065 12 H 2.150743 5.195864 4.300790 4.964023 4.703185 13 H 1.088264 5.840076 2.490930 4.301161 5.390253 14 H 4.149883 4.388767 5.849531 5.305630 3.699500 15 O 4.897043 2.942697 6.192495 4.958589 2.634848 16 S 5.350498 2.401343 6.153109 4.405678 1.823002 17 O 5.470307 3.568164 6.293758 4.745921 2.660575 18 H 4.792056 1.773392 4.702038 2.431164 1.108133 19 H 4.095131 4.150548 5.887096 5.453458 3.893776 11 12 13 14 15 11 C 0.000000 12 H 2.651932 0.000000 13 H 4.635245 2.477129 0.000000 14 H 1.111943 2.817673 4.908579 0.000000 15 O 1.427143 4.047025 5.851381 2.060558 0.000000 16 S 2.670135 5.052786 6.399253 3.009569 1.687320 17 O 3.066243 5.149506 6.453288 2.884274 2.581473 18 H 4.022307 5.494395 5.857134 4.510847 3.615010 19 H 1.111072 2.603577 4.810382 1.814059 1.985133 16 17 18 19 16 S 0.000000 17 O 1.464060 0.000000 18 H 2.416622 2.877191 0.000000 19 H 3.548706 4.102522 4.939650 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 -2.958041 -0.860508 0.129164 2 6 0 -1.718764 -1.443720 -0.126550 3 6 0 -0.559067 -0.652348 -0.244150 4 6 0 -0.662787 0.741191 -0.100182 5 6 0 -1.918061 1.319772 0.159429 6 6 0 -3.059624 0.528474 0.271862 7 1 0 0.800966 -1.536830 -1.634120 8 1 0 -3.846064 -1.483934 0.219924 9 1 0 -1.645784 -2.524787 -0.233912 10 6 0 0.727518 -1.342252 -0.544220 11 6 0 0.512416 1.679167 -0.170243 12 1 0 -2.000222 2.400196 0.276422 13 1 0 -4.025711 0.987668 0.472203 14 1 0 0.743628 2.089724 0.836932 15 8 0 1.707787 1.099044 -0.691089 16 16 0 2.201775 -0.385647 -0.059648 17 8 0 2.224900 -0.319577 1.402737 18 1 0 0.770802 -2.333025 -0.049796 19 1 0 0.330941 2.516944 -0.877122 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487683 0.7369469 0.6155967 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.589886972918 -1.626123692871 0.244083993554 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 -3.247992474957 -2.728235175605 -0.239143926667 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 -1.056483379729 -1.232759074470 -0.461377544260 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 -1.252485417739 1.400647313337 -0.189317270081 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 -3.624610500312 2.494006946718 0.301277174057 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 -5.781850791798 0.998671776208 0.513744401439 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 1.513605949208 -2.904187556148 -3.088039304160 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 -7.268008222689 -2.804228788604 0.415596588192 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 -3.110081105633 -4.771155373977 -0.442029772066 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.374810552863 -2.536488897413 -1.028426406992 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.968325762702 3.173165549848 -0.321712705442 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 -3.779872607431 4.535713955629 0.522362138215 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 -7.607490687238 1.866422015050 0.892334182936 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 1.405253669816 3.949006206453 1.581572504735 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 3.227250638803 2.076892119158 -1.305969816400 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 4.160751142152 -0.728766761018 -0.112718653697 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 4.204452188274 -0.603912864463 2.650789514453 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.456604345356 -4.408778709929 -0.094101166615 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 0.625387098892 4.756333915748 -1.657520590144 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 343.1216025432 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\Products\Endo\MIN(GS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082390411E-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=2.86D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-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=2.38D-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=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.02D-07 Max=3.56D-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=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.83 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 -- -1.16457 -1.10356 -1.06583 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92040 -0.86108 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51514 -0.48780 Alpha occ. eigenvalues -- -0.47462 -0.46801 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01026 0.02676 0.04944 Alpha virt. eigenvalues -- 0.09008 0.11161 0.12330 0.13722 0.16165 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20220 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21085 0.21693 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22872 0.23396 0.26673 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16457 -1.10356 -1.06583 -1.00318 -0.98080 1 1 C 1S 0.02551 0.32916 -0.16868 -0.08312 0.39493 2 1PX 0.01645 0.10606 -0.03763 0.05666 0.02487 3 1PY 0.00578 0.07177 -0.02725 -0.10689 0.01215 4 1PZ -0.00192 -0.01123 0.00361 -0.01926 -0.00333 5 2 C 1S 0.05640 0.33989 -0.14654 0.22386 0.23071 6 1PX 0.02785 -0.00079 0.02542 0.14499 -0.14616 7 1PY 0.02137 0.12818 -0.03649 -0.00813 0.01162 8 1PZ -0.00121 0.01062 -0.00836 -0.02601 0.02452 9 3 C 1S 0.15957 0.36003 -0.04332 0.37763 -0.14103 10 1PX 0.05299 -0.10720 0.06747 0.08014 -0.09553 11 1PY 0.01737 0.05703 0.05009 -0.14383 -0.13101 12 1PZ 0.00120 0.01814 -0.01156 -0.03334 0.00317 13 4 C 1S 0.13482 0.37696 0.08386 -0.08700 -0.40045 14 1PX 0.04687 -0.08875 0.12515 0.08312 -0.03695 15 1PY -0.02769 -0.06023 0.06367 -0.18454 -0.07274 16 1PZ -0.00420 0.00774 -0.01758 -0.03349 -0.00510 17 5 C 1S 0.04281 0.35052 -0.06843 -0.31484 -0.17524 18 1PX 0.02223 0.02265 0.05802 0.03077 -0.18249 19 1PY -0.01753 -0.12443 0.04706 0.02037 -0.03979 20 1PZ -0.00425 -0.01575 -0.00582 -0.00343 0.02523 21 6 C 1S 0.02334 0.33004 -0.15131 -0.27948 0.21812 22 1PX 0.01520 0.11705 -0.02938 -0.05481 -0.04725 23 1PY -0.00478 -0.05080 0.03494 -0.03727 -0.14180 24 1PZ -0.00272 -0.02390 0.00788 0.00546 -0.00557 25 7 H 1S 0.07420 0.03833 0.00240 0.19829 -0.03803 26 8 H 1S 0.00509 0.09404 -0.05569 -0.03075 0.16651 27 9 H 1S 0.01987 0.09967 -0.04913 0.11592 0.09275 28 10 C 1S 0.22080 0.08675 -0.01509 0.45341 -0.10447 29 1PX 0.04333 -0.08734 -0.00320 -0.09114 0.03328 30 1PY 0.07358 0.02217 0.02648 0.01805 -0.02466 31 1PZ 0.04487 -0.00090 -0.02278 0.00237 -0.01043 32 11 C 1S 0.15985 0.14888 0.36708 -0.17329 -0.25624 33 1PX 0.05356 -0.05722 0.13875 0.00993 0.20523 34 1PY -0.07906 -0.04145 -0.08322 -0.02404 -0.00146 35 1PZ -0.00718 -0.00313 -0.06325 -0.00164 -0.04560 36 12 H 1S 0.01293 0.10546 -0.00931 -0.13634 -0.09347 37 13 H 1S 0.00438 0.09410 -0.04931 -0.11149 0.08982 38 14 H 1S 0.06373 0.05320 0.13146 -0.08092 -0.11107 39 15 O 1S 0.31780 0.03094 0.63197 -0.07078 0.41979 40 1PX -0.04870 -0.05268 -0.17329 0.04221 0.06533 41 1PY -0.10249 0.02506 0.02510 -0.06970 -0.07064 42 1PZ 0.11083 -0.00213 0.09453 -0.03235 0.02644 43 16 S 1S 0.57488 -0.13895 -0.09927 0.05078 0.06385 44 1PX -0.13591 -0.02078 -0.06342 -0.10843 0.00647 45 1PY 0.07361 -0.00674 0.12820 -0.07532 0.11862 46 1PZ 0.20558 -0.10462 -0.20832 -0.14432 -0.06382 47 1D 0 0.05183 -0.02763 -0.05178 -0.03490 -0.00944 48 1D+1 0.01468 -0.00181 0.00189 0.00674 0.00253 49 1D-1 -0.00302 0.00015 -0.01000 -0.00014 -0.01584 50 1D+2 -0.00667 0.00363 -0.00978 0.00605 -0.01817 51 1D-2 -0.00050 -0.00047 -0.01510 0.01483 -0.01172 52 17 O 1S 0.47679 -0.21009 -0.35823 -0.24810 -0.06461 53 1PX -0.03145 -0.00185 -0.00816 -0.01974 0.00555 54 1PY -0.00247 0.00489 0.03214 -0.01378 0.02036 55 1PZ -0.27570 0.09666 0.13312 0.05800 0.00460 56 18 H 1S 0.08061 0.03203 -0.02515 0.19625 -0.03719 57 19 H 1S 0.04355 0.05947 0.13820 -0.08626 -0.11716 6 7 8 9 10 O O O O O Eigenvalues -- -0.92040 -0.86108 -0.81016 -0.78517 -0.70604 1 1 C 1S 0.15423 0.27746 0.24151 -0.07829 0.20996 2 1PX 0.10786 -0.12866 -0.00817 0.17043 -0.08500 3 1PY -0.17453 0.04811 -0.11568 -0.22935 -0.11945 4 1PZ -0.03350 0.02522 -0.00826 -0.04826 -0.00192 5 2 C 1S 0.35180 -0.09067 -0.01118 0.33026 -0.15381 6 1PX -0.04398 -0.14607 -0.23185 -0.05520 -0.21927 7 1PY 0.00383 -0.06534 0.01932 -0.17906 -0.00435 8 1PZ 0.00778 0.01801 0.04314 -0.00645 0.02356 9 3 C 1S 0.09522 -0.20256 -0.15166 -0.24698 -0.13560 10 1PX -0.15674 0.17950 -0.01732 -0.10856 0.12444 11 1PY -0.02406 -0.10231 0.20915 -0.26029 0.11082 12 1PZ 0.02604 -0.03986 0.03576 -0.00272 -0.04658 13 4 C 1S 0.03931 -0.16136 0.23350 -0.15100 0.17308 14 1PX 0.12423 0.18609 0.04464 -0.16052 -0.14675 15 1PY -0.01201 0.16721 0.06162 0.30384 0.07637 16 1PZ -0.02020 -0.01265 0.01570 0.05685 -0.00964 17 5 C 1S -0.30934 -0.14316 -0.11101 0.32576 0.10957 18 1PX 0.13415 -0.09446 0.22510 0.03823 0.24277 19 1PY 0.01748 0.04455 -0.01649 0.17714 0.00785 20 1PZ -0.01977 0.02020 -0.03302 0.01072 -0.05330 21 6 C 1S -0.30397 0.20403 -0.19990 -0.18956 -0.19939 22 1PX -0.04540 -0.12795 -0.01359 0.14632 0.07445 23 1PY -0.14225 -0.12142 -0.18579 0.18246 -0.14810 24 1PZ -0.00546 0.00980 -0.01316 -0.00673 -0.03104 25 7 H 1S -0.13195 0.16038 -0.07205 0.05883 0.19165 26 8 H 1S 0.07442 0.17057 0.15002 -0.04166 0.18229 27 9 H 1S 0.15437 -0.00736 -0.02919 0.25347 -0.07625 28 10 C 1S -0.26761 0.31435 -0.13770 0.06771 0.23351 29 1PX -0.10364 0.08410 0.19901 0.10285 0.03272 30 1PY -0.01933 -0.06455 0.11161 -0.13229 -0.14129 31 1PZ 0.02041 -0.02013 0.01182 -0.01816 -0.11097 32 11 C 1S 0.26720 0.36156 0.00286 0.05394 -0.19462 33 1PX 0.02467 -0.00765 -0.20670 -0.02032 -0.03695 34 1PY 0.02920 0.09681 -0.06654 0.12561 -0.10090 35 1PZ -0.01276 0.00911 0.09350 0.02363 -0.12239 36 12 H 1S -0.13637 -0.03098 -0.07231 0.25042 0.03921 37 13 H 1S -0.14868 0.12894 -0.12959 -0.11677 -0.17517 38 14 H 1S 0.11733 0.17854 0.01149 0.06185 -0.18261 39 15 O 1S -0.05569 -0.26162 -0.17263 0.02038 0.22706 40 1PX -0.13413 -0.17682 0.12974 0.05772 0.00501 41 1PY 0.18878 0.14538 -0.27960 -0.01299 0.07410 42 1PZ 0.02188 0.01939 0.03749 0.00461 -0.16485 43 16 S 1S -0.23112 0.01711 0.36665 0.12660 -0.26998 44 1PX 0.10934 -0.07921 -0.05866 0.00423 -0.01584 45 1PY 0.00994 -0.18425 0.05606 -0.02316 -0.07830 46 1PZ 0.17819 -0.00193 -0.13371 -0.03990 -0.01472 47 1D 0 0.03624 -0.00857 -0.02632 -0.00559 0.00675 48 1D+1 -0.01159 0.00264 0.00681 0.00200 0.00785 49 1D-1 0.01080 0.02524 -0.01417 -0.00081 -0.00018 50 1D+2 0.00791 0.02107 -0.01239 -0.00873 0.00270 51 1D-2 -0.01016 0.02357 -0.00515 0.00660 0.01474 52 17 O 1S 0.29073 -0.06045 -0.34089 -0.09744 0.30247 53 1PX 0.02054 -0.02327 -0.01831 0.00440 0.00852 54 1PY 0.00572 -0.03952 0.01445 -0.01008 -0.03461 55 1PZ -0.00464 0.00239 -0.09484 -0.03718 0.17963 56 18 H 1S -0.10373 0.16862 -0.11287 0.10003 0.15512 57 19 H 1S 0.12792 0.19478 -0.03870 0.07558 -0.08691 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57237 1 1 C 1S -0.03272 0.00289 0.07308 -0.14214 -0.09284 2 1PX 0.24326 0.02482 0.12105 0.30247 -0.07677 3 1PY 0.12548 0.26024 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0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.03923 52 17 O 1S 0.00000 1.88528 53 1PX 0.00000 0.00000 1.77381 54 1PY 0.00000 0.00000 0.00000 1.70569 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32682 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 0.80713 57 19 H 1S 0.00000 0.84477 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02898 3 1PY 1.00157 4 1PZ 0.98389 5 2 C 1S 1.10919 6 1PX 0.98327 7 1PY 1.07184 8 1PZ 1.03692 9 3 C 1S 1.07824 10 1PX 0.91971 11 1PY 0.93783 12 1PZ 0.96115 13 4 C 1S 1.10260 14 1PX 0.97856 15 1PY 0.98097 16 1PZ 1.03071 17 5 C 1S 1.10519 18 1PX 0.97016 19 1PY 1.06470 20 1PZ 1.00211 21 6 C 1S 1.10439 22 1PX 1.04548 23 1PY 0.99289 24 1PZ 1.01525 25 7 H 1S 0.80516 26 8 H 1S 0.85440 27 9 H 1S 0.84793 28 10 C 1S 1.13368 29 1PX 1.11262 30 1PY 1.16922 31 1PZ 1.19142 32 11 C 1S 1.09747 33 1PX 0.82937 34 1PY 0.99128 35 1PZ 1.10132 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.85288 39 15 O 1S 1.86813 40 1PX 1.47867 41 1PY 1.52035 42 1PZ 1.70507 43 16 S 1S 1.83092 44 1PX 1.04366 45 1PY 0.76783 46 1PZ 0.78735 47 1D 0 0.08237 48 1D+1 0.10891 49 1D-1 0.10134 50 1D+2 0.02252 51 1D-2 0.03923 52 17 O 1S 1.88528 53 1PX 1.77381 54 1PY 1.70569 55 1PZ 1.32682 56 18 H 1S 0.80713 57 19 H 1S 0.84477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119044 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201219 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896936 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092836 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142151 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158013 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.805163 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847929 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606939 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019443 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852361 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.850819 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852884 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572225 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784129 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691606 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807128 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.844775 Mulliken charges: 1 1 C -0.119044 2 C -0.201219 3 C 0.103064 4 C -0.092836 5 C -0.142151 6 C -0.158013 7 H 0.194837 8 H 0.145599 9 H 0.152071 10 C -0.606939 11 C -0.019443 12 H 0.147639 13 H 0.149181 14 H 0.147116 15 O -0.572225 16 S 1.215871 17 O -0.691606 18 H 0.192872 19 H 0.155225 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026555 2 C -0.049147 3 C 0.103064 4 C -0.092836 5 C 0.005488 6 C -0.008832 10 C -0.219230 11 C 0.282898 15 O -0.572225 16 S 1.215871 17 O -0.691606 APT charges: 1 1 C -0.133466 2 C -0.242705 3 C 0.192384 4 C -0.109815 5 C -0.124429 6 C -0.241832 7 H 0.200772 8 H 0.180704 9 H 0.178502 10 C -0.813719 11 C 0.083891 12 H 0.170479 13 H 0.188375 14 H 0.113370 15 O -0.781153 16 S 1.564268 17 O -0.775196 18 H 0.217852 19 H 0.131729 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047238 2 C -0.064202 3 C 0.192384 4 C -0.109815 5 C 0.046050 6 C -0.053457 10 C -0.395095 11 C 0.328991 15 O -0.781153 16 S 1.564268 17 O -0.775196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4421 Y= -0.9220 Z= -2.6676 Tot= 3.1695 N-N= 3.431216025432D+02 E-N=-6.145741883663D+02 KE=-3.440767336802D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164572 -0.938738 2 O -1.103562 -1.088976 3 O -1.065825 -0.917298 4 O -1.003177 -0.996241 5 O -0.980795 -0.942775 6 O -0.920399 -0.884437 7 O -0.861083 -0.837744 8 O -0.810162 -0.726930 9 O -0.785173 -0.775387 10 O -0.706045 -0.673648 11 O -0.649436 -0.581841 12 O -0.616399 -0.549611 13 O -0.590194 -0.545215 14 O -0.587719 -0.554928 15 O -0.572374 -0.571990 16 O -0.545482 -0.494915 17 O -0.535336 -0.463271 18 O -0.526531 -0.505386 19 O -0.515139 -0.451727 20 O -0.487796 -0.437022 21 O -0.474616 -0.430540 22 O -0.468013 -0.415024 23 O -0.450896 -0.407701 24 O -0.445695 -0.378235 25 O -0.409657 -0.292043 26 O -0.396677 -0.290056 27 O -0.359017 -0.392920 28 O -0.348019 -0.387000 29 O -0.328893 -0.272238 30 V 0.004049 -0.286034 31 V 0.005491 -0.279935 32 V 0.010260 -0.112228 33 V 0.026759 -0.144426 34 V 0.049437 -0.127076 35 V 0.090077 -0.244023 36 V 0.111610 -0.130435 37 V 0.123301 -0.211537 38 V 0.137217 -0.203387 39 V 0.161652 -0.226192 40 V 0.170553 -0.208477 41 V 0.174434 -0.172439 42 V 0.178259 -0.223120 43 V 0.180082 -0.226212 44 V 0.185537 -0.201740 45 V 0.192960 -0.249398 46 V 0.200420 -0.249337 47 V 0.202205 -0.236884 48 V 0.206753 -0.196267 49 V 0.209258 -0.238130 50 V 0.210850 -0.180648 51 V 0.216926 -0.144875 52 V 0.220323 -0.229988 53 V 0.222541 -0.228581 54 V 0.226301 -0.190812 55 V 0.228723 -0.122984 56 V 0.233961 -0.106296 57 V 0.266728 -0.032244 Total kinetic energy from orbitals=-3.440767336802D+01 Exact polarizability: 119.848 0.594 102.536 -1.172 0.666 50.091 Approx polarizability: 87.927 -0.842 93.860 -2.993 0.595 44.292 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 --- -0.2788 -0.0829 -0.0669 1.9416 2.0113 3.1210 Low frequencies --- 28.1086 97.3276 141.3781 Diagonal vibrational polarizability: 182.4216810 48.6525813 58.4124386 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 -- 28.1083 97.3276 141.3781 Red. masses -- 4.1154 5.3610 2.9720 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6962 9.0647 11.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.13 0.01 -0.02 0.14 0.04 0.00 0.07 2 6 0.05 -0.01 0.02 0.04 -0.01 0.22 0.04 -0.02 0.11 3 6 0.03 0.01 -0.09 -0.01 0.03 0.05 0.03 -0.01 0.03 4 6 0.02 0.01 -0.09 -0.05 0.04 -0.08 0.03 -0.01 0.02 5 6 0.04 -0.01 0.03 -0.09 0.03 -0.24 0.02 0.01 -0.09 6 6 0.06 -0.03 0.14 -0.06 0.00 -0.14 0.02 0.01 -0.09 7 1 0.07 0.31 -0.25 -0.07 0.17 -0.08 -0.04 0.16 -0.14 8 1 0.09 -0.04 0.22 0.05 -0.05 0.28 0.05 -0.01 0.15 9 1 0.06 -0.01 0.02 0.09 -0.02 0.41 0.05 -0.03 0.21 10 6 0.02 0.06 -0.21 -0.01 0.07 -0.06 0.01 0.01 -0.11 11 6 0.00 0.04 -0.19 -0.06 0.05 0.01 0.08 -0.05 0.22 12 1 0.03 -0.01 0.03 -0.14 0.05 -0.42 0.01 0.02 -0.18 13 1 0.07 -0.04 0.22 -0.09 0.00 -0.27 0.00 0.02 -0.19 14 1 -0.09 0.24 -0.26 -0.20 0.10 0.02 0.17 -0.39 0.34 15 8 0.08 0.01 0.02 0.03 0.10 0.19 -0.02 -0.01 -0.06 16 16 -0.03 0.00 0.08 0.01 0.02 -0.03 -0.01 -0.02 -0.03 17 8 -0.25 -0.06 0.08 0.14 -0.29 -0.03 -0.18 0.11 -0.03 18 1 0.01 -0.05 -0.43 0.02 0.02 -0.16 0.03 -0.06 -0.25 19 1 0.01 -0.11 -0.37 0.00 0.03 -0.04 0.10 0.19 0.50 4 5 6 A A A Frequencies -- 225.5304 254.8832 294.4211 Red. masses -- 3.1022 3.3818 7.3304 Frc consts -- 0.0930 0.1294 0.3744 IR Inten -- 5.3547 3.3083 19.6018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.16 0.04 0.00 0.00 -0.11 0.06 0.00 2 6 0.04 -0.02 0.16 0.03 -0.01 0.00 -0.16 -0.08 0.05 3 6 0.03 -0.01 0.18 0.05 -0.02 0.02 -0.08 -0.19 -0.01 4 6 0.04 -0.01 0.18 0.06 -0.02 0.00 0.06 -0.19 -0.02 5 6 0.03 -0.01 0.16 0.06 -0.01 -0.01 0.12 -0.07 0.01 6 6 -0.02 0.01 -0.16 0.06 0.01 0.01 0.02 0.07 -0.02 7 1 -0.11 0.22 -0.09 -0.03 -0.61 0.26 -0.04 0.01 -0.10 8 1 -0.05 0.03 -0.38 0.04 0.02 0.00 -0.19 0.16 -0.01 9 1 0.07 -0.03 0.28 0.02 -0.01 0.00 -0.27 -0.09 0.12 10 6 0.00 0.03 -0.04 0.02 -0.13 0.16 -0.04 -0.08 -0.09 11 6 -0.01 0.03 -0.08 0.00 0.06 0.01 -0.03 -0.07 -0.02 12 1 0.04 -0.03 0.28 0.07 -0.01 -0.02 0.24 -0.06 0.05 13 1 -0.06 0.02 -0.38 0.07 0.01 0.03 0.07 0.19 -0.06 14 1 0.05 0.27 -0.20 -0.03 0.06 0.02 -0.29 0.16 -0.05 15 8 -0.01 -0.01 -0.05 0.03 0.11 0.03 0.23 0.18 0.32 16 16 0.00 0.01 -0.02 -0.04 0.07 -0.08 -0.03 -0.03 -0.07 17 8 -0.06 -0.05 -0.02 -0.22 -0.13 -0.06 0.03 0.28 -0.09 18 1 0.07 -0.05 -0.22 0.05 0.08 0.61 0.06 -0.11 -0.17 19 1 -0.11 -0.15 -0.27 -0.04 0.05 0.02 -0.08 -0.23 -0.21 7 8 9 A A A Frequencies -- 338.9930 393.0280 410.1085 Red. masses -- 5.8846 9.0035 2.4856 Frc consts -- 0.3984 0.8194 0.2463 IR Inten -- 20.3534 26.2851 12.1070 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.14 -0.02 -0.19 -0.04 -0.02 0.02 0.00 0.06 2 6 0.15 0.05 -0.01 -0.13 0.05 0.00 -0.02 0.00 -0.16 3 6 0.03 0.22 0.02 -0.09 0.05 0.13 0.03 -0.03 0.18 4 6 -0.01 0.21 0.03 -0.12 0.04 0.00 0.05 -0.03 0.20 5 6 -0.11 0.02 0.02 -0.20 -0.03 -0.02 0.00 0.01 -0.15 6 6 -0.02 -0.14 -0.01 -0.20 -0.05 0.11 0.03 0.00 0.03 7 1 -0.18 -0.19 0.08 -0.12 0.14 0.10 -0.11 0.19 -0.05 8 1 0.16 -0.24 -0.04 -0.17 -0.08 -0.13 0.02 0.00 0.12 9 1 0.32 0.06 -0.03 -0.10 0.06 -0.08 -0.09 0.04 -0.55 10 6 -0.10 0.00 0.05 0.02 0.20 0.10 0.00 0.00 0.00 11 6 0.07 0.13 -0.01 0.09 -0.17 -0.05 -0.01 0.03 0.00 12 1 -0.28 0.01 0.05 -0.25 -0.03 -0.11 -0.06 0.05 -0.54 13 1 -0.08 -0.26 -0.02 -0.18 -0.07 0.24 0.03 0.01 0.05 14 1 0.04 0.26 -0.07 0.09 -0.24 -0.01 0.05 0.26 -0.12 15 8 0.10 -0.02 0.16 0.25 -0.01 -0.01 -0.02 0.00 0.00 16 16 -0.07 -0.19 -0.06 0.31 0.01 -0.07 -0.01 0.00 -0.01 17 8 -0.02 0.16 -0.08 -0.22 -0.02 -0.04 -0.01 0.00 -0.01 18 1 -0.26 0.04 0.18 0.07 0.24 0.19 0.06 -0.08 -0.18 19 1 0.20 0.02 -0.18 0.16 -0.14 -0.03 -0.12 -0.14 -0.17 10 11 12 A A A Frequencies -- 437.0549 454.8364 568.7236 Red. masses -- 6.2554 2.6999 6.2528 Frc consts -- 0.7040 0.3291 1.1916 IR Inten -- 21.7564 1.4283 1.5832 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 0.08 -0.02 -0.05 0.19 -0.22 0.02 0.00 2 6 0.08 0.10 -0.03 -0.06 0.01 -0.08 -0.03 0.31 0.07 3 6 0.14 -0.02 -0.12 -0.06 0.02 -0.13 0.18 0.00 -0.05 4 6 -0.11 -0.05 0.06 0.04 0.00 0.12 0.14 0.01 0.03 5 6 -0.07 0.07 0.06 0.01 -0.04 0.09 -0.04 -0.29 -0.06 6 6 -0.10 0.14 -0.07 -0.05 -0.02 -0.19 -0.25 -0.03 0.08 7 1 0.19 -0.27 -0.01 0.06 -0.13 0.04 0.16 -0.22 -0.09 8 1 0.17 0.06 0.25 0.04 -0.08 0.57 -0.09 -0.17 -0.13 9 1 -0.02 0.09 -0.02 -0.04 0.02 -0.19 -0.05 0.28 0.11 10 6 0.16 -0.11 -0.05 -0.03 0.03 0.00 0.10 -0.21 -0.10 11 6 -0.21 -0.03 0.02 0.06 -0.01 0.00 0.08 0.16 0.02 12 1 0.05 0.07 0.12 0.00 -0.06 0.23 -0.06 -0.26 -0.17 13 1 -0.15 0.09 -0.24 -0.10 0.04 -0.56 -0.14 0.14 0.14 14 1 -0.28 0.24 -0.08 0.14 0.09 -0.07 0.14 0.18 -0.01 15 8 -0.22 -0.13 0.17 0.07 0.01 -0.05 0.01 0.06 -0.06 16 16 0.16 -0.06 -0.04 0.00 0.02 0.01 -0.01 -0.01 0.03 17 8 -0.09 0.07 -0.04 0.01 -0.01 0.02 0.03 0.00 0.03 18 1 0.08 -0.04 0.09 -0.07 0.10 0.16 0.06 -0.21 -0.12 19 1 -0.16 -0.22 -0.25 -0.02 -0.08 -0.07 0.02 0.15 0.03 13 14 15 A A A Frequencies -- 613.9032 639.2181 663.1867 Red. masses -- 6.2120 3.4231 5.8185 Frc consts -- 1.3794 0.8241 1.5078 IR Inten -- 36.0470 26.3081 68.1442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.12 -0.01 -0.02 -0.01 0.08 0.02 0.00 -0.06 2 6 -0.15 -0.04 0.05 -0.03 0.01 -0.08 -0.02 -0.10 0.06 3 6 -0.14 0.03 -0.09 0.03 -0.03 0.19 -0.08 0.00 -0.19 4 6 0.17 0.06 -0.02 0.00 0.02 -0.22 -0.01 -0.04 0.19 5 6 0.18 -0.07 -0.07 0.05 -0.05 0.07 -0.02 0.07 -0.05 6 6 0.19 -0.10 -0.02 0.01 0.00 -0.08 0.05 0.02 0.05 7 1 -0.05 0.06 0.02 -0.11 0.34 0.00 0.13 -0.21 0.04 8 1 -0.28 0.02 0.01 0.00 -0.01 0.22 -0.05 0.09 -0.12 9 1 -0.02 -0.05 0.24 -0.09 0.04 -0.36 0.01 -0.12 0.34 10 6 -0.08 0.08 0.01 0.03 0.00 0.10 -0.01 0.03 -0.02 11 6 0.03 0.24 0.07 -0.06 0.12 -0.04 -0.08 0.08 0.03 12 1 0.07 -0.08 -0.04 0.10 -0.07 0.39 -0.05 0.09 -0.32 13 1 0.30 0.09 0.10 0.02 0.06 -0.20 0.04 -0.04 0.13 14 1 0.03 0.48 -0.05 -0.19 -0.14 0.10 -0.03 0.23 -0.06 15 8 -0.21 -0.17 0.10 -0.07 0.14 -0.04 -0.03 0.32 -0.17 16 16 0.13 0.02 -0.02 0.05 -0.10 0.01 0.09 -0.18 0.05 17 8 -0.05 0.02 -0.02 -0.02 -0.01 0.00 0.00 -0.01 0.05 18 1 -0.12 0.12 0.07 0.05 -0.15 -0.23 -0.17 0.10 0.20 19 1 0.13 0.07 -0.18 0.00 0.32 0.19 -0.46 0.01 0.02 16 17 18 A A A Frequencies -- 746.9146 792.7643 828.0914 Red. masses -- 4.9296 1.2674 4.5993 Frc consts -- 1.6203 0.4693 1.8582 IR Inten -- 22.7585 47.8415 13.0702 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.02 -0.01 -0.02 0.06 -0.19 -0.15 -0.01 2 6 0.03 0.05 -0.01 0.00 0.02 0.05 -0.02 0.28 0.01 3 6 0.03 -0.01 -0.08 0.01 0.01 -0.01 0.10 0.10 0.04 4 6 0.06 -0.08 0.02 0.00 -0.01 -0.02 -0.03 -0.02 0.03 5 6 0.06 -0.16 -0.05 0.03 -0.02 0.04 0.06 0.12 -0.02 6 6 -0.06 0.03 0.01 0.03 -0.01 0.05 0.23 -0.11 -0.08 7 1 0.31 0.39 0.14 0.04 -0.16 0.01 -0.03 -0.14 -0.02 8 1 0.07 -0.02 0.15 -0.11 0.04 -0.52 -0.11 -0.16 0.28 9 1 0.03 0.03 0.27 -0.05 0.06 -0.39 0.22 0.27 0.09 10 6 0.21 0.38 0.19 0.02 0.06 -0.04 0.03 0.00 -0.05 11 6 -0.01 -0.06 0.02 -0.02 -0.02 -0.03 -0.12 -0.24 -0.03 12 1 0.17 -0.15 0.03 -0.03 0.02 -0.36 0.01 0.08 0.17 13 1 0.03 0.13 0.18 -0.05 0.07 -0.53 0.31 -0.02 0.25 14 1 -0.02 0.06 -0.03 -0.07 -0.13 0.04 -0.18 -0.24 0.01 15 8 -0.03 -0.03 0.02 -0.01 0.00 0.01 -0.02 0.06 0.00 16 16 -0.12 -0.08 -0.04 -0.01 -0.01 0.00 -0.02 -0.01 0.01 17 8 -0.02 -0.01 -0.06 0.00 0.00 0.01 0.01 0.00 0.01 18 1 0.22 0.32 0.16 0.01 0.15 0.17 -0.02 0.04 0.07 19 1 -0.11 -0.15 -0.08 0.03 0.06 0.06 -0.26 -0.22 0.01 19 20 21 A A A Frequencies -- 854.8242 873.4589 897.5076 Red. masses -- 1.9686 2.7161 1.4065 Frc consts -- 0.8476 1.2209 0.6675 IR Inten -- 41.2729 16.6192 10.1288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.02 -0.10 -0.03 0.01 -0.02 0.01 -0.06 2 6 -0.03 0.01 -0.02 -0.06 -0.09 0.04 -0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 0.02 -0.09 0.05 0.01 -0.01 0.05 4 6 -0.04 0.03 0.02 -0.06 0.05 0.01 0.00 0.00 0.00 5 6 -0.02 0.10 0.05 -0.06 0.15 -0.02 0.02 -0.01 0.09 6 6 0.05 -0.04 0.04 0.01 -0.02 -0.04 0.00 0.00 0.03 7 1 0.38 0.47 0.03 0.22 -0.38 -0.02 -0.12 -0.18 -0.02 8 1 -0.10 0.01 -0.11 -0.16 0.07 0.06 0.05 -0.02 0.43 9 1 0.00 -0.02 0.20 -0.19 -0.07 -0.25 0.06 -0.06 0.51 10 6 0.10 -0.10 0.15 0.22 0.03 -0.11 0.02 0.02 -0.05 11 6 0.02 0.02 -0.01 0.06 0.11 0.00 -0.01 0.03 -0.06 12 1 -0.16 0.12 -0.26 -0.11 0.10 0.32 -0.09 0.05 -0.53 13 1 -0.03 -0.03 -0.31 0.03 -0.08 0.26 -0.03 0.02 -0.18 14 1 0.04 0.00 0.00 0.12 0.08 -0.01 -0.04 -0.19 0.05 15 8 0.03 0.00 0.00 0.02 -0.03 0.00 0.00 -0.01 0.02 16 16 -0.02 0.01 -0.01 -0.04 -0.03 0.00 0.00 -0.01 0.00 17 8 -0.02 -0.01 -0.05 0.01 0.00 0.01 0.01 0.00 0.02 18 1 0.02 -0.33 -0.40 0.43 0.16 0.22 0.12 0.10 0.11 19 1 0.05 0.04 0.01 0.16 0.12 0.01 0.11 0.19 0.12 22 23 24 A A A Frequencies -- 943.8519 971.1691 984.4337 Red. masses -- 1.6088 1.7347 1.7162 Frc consts -- 0.8444 0.9639 0.9799 IR Inten -- 2.2901 8.7323 0.4737 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 -0.02 0.00 -0.10 -0.02 0.01 -0.13 2 6 -0.02 0.01 -0.10 0.01 -0.01 0.09 0.01 -0.01 0.07 3 6 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 0.01 -0.08 -0.02 0.01 -0.12 0.01 0.00 0.06 5 6 -0.02 0.02 -0.05 0.00 0.00 0.10 -0.01 0.00 -0.11 6 6 0.02 -0.01 0.09 0.00 0.00 0.00 0.02 -0.01 0.15 7 1 -0.17 -0.10 -0.02 0.04 0.01 0.00 0.06 0.02 0.01 8 1 -0.04 0.01 -0.19 0.08 -0.05 0.47 0.09 -0.04 0.52 9 1 0.08 -0.04 0.47 -0.06 0.04 -0.41 -0.04 0.02 -0.25 10 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 -0.03 0.11 0.05 -0.04 0.13 -0.02 0.01 -0.05 12 1 0.03 -0.01 0.29 -0.08 0.05 -0.43 0.08 -0.05 0.43 13 1 -0.09 0.03 -0.50 -0.02 -0.02 -0.01 -0.09 0.06 -0.58 14 1 0.05 0.35 -0.08 0.01 0.38 -0.08 0.01 -0.14 0.03 15 8 0.00 0.01 -0.03 -0.01 0.02 -0.03 0.00 -0.01 0.01 16 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.15 0.04 0.05 -0.01 -0.01 0.00 -0.06 0.00 0.00 19 1 -0.12 -0.29 -0.22 -0.10 -0.33 -0.25 0.03 0.12 0.09 25 26 27 A A A Frequencies -- 1057.9091 1070.1534 1092.7845 Red. masses -- 2.3464 5.3135 1.7037 Frc consts -- 1.5472 3.5853 1.1987 IR Inten -- 95.3745 124.5580 39.7289 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 -0.05 0.18 0.02 -0.01 0.05 0.01 2 6 -0.08 -0.04 -0.02 0.17 0.05 -0.03 0.04 0.00 -0.03 3 6 0.06 0.07 0.09 -0.11 -0.17 0.03 -0.02 -0.04 0.07 4 6 0.05 -0.05 -0.03 -0.12 0.16 0.02 -0.04 0.05 0.00 5 6 -0.07 -0.01 0.01 0.17 0.00 -0.03 0.05 -0.02 -0.01 6 6 0.01 0.08 0.01 -0.04 -0.19 -0.01 0.00 -0.05 0.00 7 1 0.66 -0.13 0.05 0.14 -0.10 0.02 0.71 -0.06 0.04 8 1 -0.12 0.14 0.03 0.27 -0.29 -0.07 0.05 -0.03 0.00 9 1 0.13 -0.04 0.10 -0.38 0.00 0.10 -0.16 -0.03 0.10 10 6 0.00 0.01 -0.06 -0.06 0.00 -0.03 -0.01 0.01 -0.03 11 6 0.02 0.00 0.00 0.06 -0.08 -0.02 -0.01 -0.01 0.01 12 1 0.15 0.01 0.01 -0.40 -0.05 0.06 -0.13 -0.04 0.03 13 1 -0.07 -0.09 0.00 0.17 0.25 0.00 0.07 0.11 -0.01 14 1 -0.03 0.01 0.01 0.06 0.06 -0.06 -0.02 0.01 0.00 15 8 -0.01 0.00 0.00 -0.06 0.05 0.02 0.00 0.00 0.00 16 16 0.00 0.01 0.09 0.01 0.00 0.14 0.00 0.00 -0.08 17 8 -0.01 -0.01 -0.19 -0.01 -0.01 -0.27 0.00 0.00 0.13 18 1 -0.58 0.05 0.08 0.17 0.09 0.13 -0.59 -0.01 0.02 19 1 -0.06 -0.01 0.01 0.08 -0.04 -0.03 0.07 -0.04 -0.05 28 29 30 A A A Frequencies -- 1114.5405 1151.5193 1155.3827 Red. masses -- 5.7756 1.2213 1.3540 Frc consts -- 4.2271 0.9541 1.0649 IR Inten -- 37.1659 4.8787 4.0498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.01 0.03 0.00 -0.07 -0.06 0.01 2 6 -0.02 -0.11 -0.01 0.00 -0.04 0.00 0.05 -0.05 -0.01 3 6 -0.05 0.09 0.00 -0.01 0.04 0.01 -0.02 0.00 0.01 4 6 0.10 0.10 0.04 0.01 0.06 -0.03 -0.03 0.01 -0.01 5 6 -0.01 0.00 -0.01 -0.01 -0.05 0.00 0.04 0.05 0.00 6 6 -0.09 0.05 0.02 0.01 0.00 0.00 -0.08 0.05 0.02 7 1 -0.05 -0.05 -0.01 -0.04 -0.06 0.00 0.09 0.00 0.00 8 1 -0.08 0.05 0.02 -0.18 0.30 0.06 0.17 -0.40 -0.06 9 1 0.24 -0.07 -0.05 0.03 -0.03 -0.02 0.48 -0.02 -0.08 10 6 0.09 -0.05 0.00 0.04 -0.01 0.00 0.00 -0.01 -0.01 11 6 0.33 -0.26 -0.15 0.00 -0.04 -0.03 -0.02 0.02 0.00 12 1 0.07 0.01 0.03 -0.28 -0.07 0.01 0.39 0.09 -0.06 13 1 -0.07 0.07 0.02 0.08 0.15 0.00 0.16 0.53 0.02 14 1 -0.26 -0.10 0.00 0.59 -0.07 -0.14 0.19 -0.01 -0.04 15 8 -0.28 0.18 0.09 -0.01 0.00 0.05 0.01 -0.01 0.01 16 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.03 -0.10 -0.12 -0.01 -0.05 -0.07 0.02 0.00 0.01 19 1 0.61 -0.10 -0.18 -0.58 0.00 0.17 -0.16 0.01 0.04 31 32 33 A A A Frequencies -- 1162.5064 1204.3962 1234.9930 Red. masses -- 1.3671 1.1580 1.1518 Frc consts -- 1.0885 0.9897 1.0350 IR Inten -- 22.2095 39.4170 44.0010 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 2 6 -0.02 0.06 0.01 -0.01 0.02 0.00 -0.02 -0.02 0.00 3 6 0.00 -0.06 0.00 -0.03 0.00 0.02 0.06 0.01 -0.01 4 6 0.02 -0.06 -0.03 0.02 0.01 0.00 0.01 -0.03 0.00 5 6 0.01 0.07 0.01 0.00 -0.01 0.00 -0.05 0.01 0.01 6 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 7 1 0.02 0.05 0.00 0.40 0.48 -0.08 -0.24 0.42 -0.12 8 1 0.26 -0.38 -0.08 -0.06 0.12 0.02 0.14 -0.21 -0.04 9 1 -0.27 0.03 0.05 0.27 0.04 -0.02 -0.35 -0.05 0.05 10 6 -0.03 0.02 0.00 -0.07 -0.07 -0.04 0.04 -0.04 -0.02 11 6 0.07 0.01 -0.04 -0.01 -0.01 0.00 0.02 -0.01 -0.01 12 1 0.26 0.09 -0.05 -0.05 -0.01 0.01 -0.28 -0.01 0.04 13 1 -0.24 -0.47 -0.01 -0.07 -0.15 0.00 0.19 0.39 0.00 14 1 0.42 0.00 -0.11 0.02 0.01 -0.01 -0.04 0.08 -0.03 15 8 -0.04 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 17 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.10 0.04 0.06 0.45 0.22 0.46 -0.27 0.16 0.39 19 1 -0.29 0.07 0.13 -0.03 0.01 0.02 0.01 0.05 0.07 34 35 36 A A A Frequencies -- 1242.6906 1245.3166 1275.8033 Red. masses -- 1.1669 1.2185 1.4347 Frc consts -- 1.0617 1.1134 1.3759 IR Inten -- 19.1636 4.1115 45.5156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.03 -0.01 -0.01 0.05 -0.04 -0.01 2 6 0.05 0.01 -0.01 -0.05 0.00 0.01 -0.01 0.03 0.00 3 6 0.03 -0.04 -0.01 -0.03 0.03 0.01 0.05 0.01 -0.01 4 6 -0.06 -0.02 0.00 0.06 0.01 -0.01 -0.07 -0.04 0.00 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.03 0.01 6 6 -0.01 -0.03 0.00 0.01 0.04 0.00 0.05 -0.01 -0.01 7 1 -0.17 0.11 -0.03 0.20 -0.21 0.06 0.24 -0.11 0.05 8 1 -0.24 0.32 0.07 0.21 -0.28 -0.06 -0.02 0.06 0.01 9 1 0.14 0.01 -0.02 -0.02 0.00 0.00 -0.32 0.00 0.05 10 6 0.01 0.00 0.00 -0.02 0.01 0.01 -0.10 0.02 0.02 11 6 -0.01 -0.05 0.00 -0.03 -0.07 -0.01 0.00 0.01 0.00 12 1 0.27 0.02 -0.04 -0.29 -0.03 0.05 0.20 -0.01 -0.04 13 1 -0.04 -0.08 0.00 0.03 0.06 0.00 0.22 0.35 0.00 14 1 0.14 0.48 -0.25 -0.18 0.47 -0.18 0.48 -0.03 -0.10 15 8 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.04 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.26 0.04 0.11 0.27 -0.08 -0.21 0.35 -0.03 -0.12 19 1 0.27 0.31 0.33 0.00 0.30 0.42 0.41 -0.01 -0.14 37 38 39 A A A Frequencies -- 1282.1272 1304.2959 1347.7686 Red. masses -- 2.0794 1.3126 4.2141 Frc consts -- 2.0140 1.3157 4.5101 IR Inten -- 33.0816 16.4942 1.8475 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.14 -0.11 0.01 2 6 0.01 0.06 0.00 0.06 0.00 -0.01 0.14 -0.11 -0.03 3 6 0.06 -0.13 -0.02 0.04 0.01 0.00 0.24 -0.05 -0.05 4 6 -0.05 -0.16 -0.01 -0.04 0.01 0.01 0.21 0.05 -0.03 5 6 -0.03 0.05 0.01 -0.03 0.01 0.00 0.10 0.15 0.00 6 6 0.01 0.01 0.00 -0.02 -0.04 0.00 -0.16 0.07 0.03 7 1 0.01 -0.10 0.04 0.12 -0.02 0.02 0.07 0.00 0.04 8 1 -0.06 0.10 0.02 -0.17 0.21 0.05 -0.32 0.16 0.07 9 1 0.60 0.10 -0.09 -0.34 -0.03 0.05 -0.42 -0.15 0.05 10 6 -0.09 0.07 0.02 -0.06 0.01 0.01 -0.17 0.07 0.03 11 6 0.14 0.07 -0.03 0.11 0.02 -0.03 -0.13 -0.06 0.02 12 1 -0.65 -0.02 0.11 0.33 0.04 -0.05 -0.45 0.10 0.08 13 1 0.08 0.16 0.00 0.09 0.18 0.00 -0.24 -0.11 0.03 14 1 -0.05 -0.01 0.03 -0.50 0.07 0.09 0.14 -0.09 -0.01 15 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.01 0.00 16 16 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.09 -0.01 -0.09 0.18 0.00 -0.04 0.13 0.03 -0.03 19 1 -0.09 0.04 0.02 -0.52 0.05 0.20 0.14 -0.07 -0.09 40 41 42 A A A Frequencies -- 1477.8366 1535.3610 1645.0261 Red. masses -- 4.6876 4.9087 10.4032 Frc consts -- 6.0319 6.8177 16.5868 IR Inten -- 18.4805 35.5536 0.9206 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.04 0.00 0.23 0.02 0.08 0.20 0.00 2 6 0.00 0.18 0.02 -0.20 -0.08 0.03 -0.26 -0.13 0.03 3 6 -0.24 -0.11 0.03 0.23 -0.16 -0.05 0.17 0.44 0.01 4 6 0.26 -0.05 -0.05 0.17 0.19 -0.01 -0.11 -0.32 -0.01 5 6 -0.06 0.17 0.03 -0.20 0.04 0.04 0.34 0.19 -0.04 6 6 -0.17 -0.17 0.01 0.04 -0.22 -0.03 -0.26 -0.40 0.01 7 1 -0.03 -0.04 0.00 -0.07 0.03 -0.01 0.07 0.01 0.00 8 1 -0.22 0.47 0.08 0.21 -0.14 -0.05 0.07 0.06 -0.01 9 1 -0.05 0.14 0.02 0.49 -0.01 -0.08 0.03 -0.04 -0.01 10 6 0.08 0.00 -0.01 -0.07 0.05 0.02 0.00 -0.03 0.00 11 6 -0.07 -0.01 0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 12 1 0.09 0.15 0.00 0.48 0.09 -0.07 -0.18 0.07 0.03 13 1 0.17 0.52 0.02 0.18 0.15 -0.02 0.02 0.14 0.01 14 1 0.06 -0.04 0.01 -0.08 -0.06 0.04 0.08 0.05 -0.06 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 0.00 0.00 -0.09 0.02 0.03 0.20 0.00 -0.04 19 1 0.07 -0.02 -0.05 -0.11 -0.05 -0.02 0.12 0.04 0.03 43 44 45 A A A Frequencies -- 1647.5816 2647.9570 2663.5523 Red. masses -- 10.6717 1.0840 1.0861 Frc consts -- 17.0679 4.4782 4.5398 IR Inten -- 16.7537 51.2257 102.2550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.19 0.23 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.26 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.35 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 -0.02 0.03 0.00 0.00 -0.01 -0.06 0.16 0.71 8 1 0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.16 -0.09 0.02 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.04 -0.08 11 6 0.00 0.03 0.00 -0.02 0.01 -0.08 0.00 0.00 0.00 12 1 0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.10 0.01 -0.02 0.17 0.34 0.73 0.00 0.00 0.01 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.08 0.00 -0.05 0.00 0.00 0.00 0.04 -0.62 0.27 19 1 0.15 0.03 -0.01 0.09 -0.45 0.33 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.6023 2732.1649 2747.7452 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5288 4.6096 4.7577 IR Inten -- 65.5921 102.8166 26.2304 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 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 7 1 0.00 0.00 0.03 -0.05 0.11 0.67 0.00 0.00 0.03 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 0.04 9 1 0.00 0.00 0.00 0.01 -0.11 -0.01 -0.02 0.35 0.03 10 6 0.00 0.00 0.00 0.01 -0.05 -0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 -0.01 0.00 0.01 0.00 -0.05 0.61 0.07 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.22 -0.09 14 1 0.12 0.20 0.52 -0.01 -0.01 -0.02 0.00 0.01 0.02 15 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 -0.02 -0.03 0.64 -0.33 0.00 0.04 -0.02 19 1 -0.15 0.62 -0.51 0.01 -0.03 0.02 0.00 0.02 -0.02 49 50 51 A A A Frequencies -- 2752.4762 2757.7550 2767.2839 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8017 4.8692 IR Inten -- 46.1596 205.9884 130.6211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 2 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 0.01 -0.02 0.00 0.00 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.04 0.02 0.01 7 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.01 0.04 8 1 0.51 0.36 -0.05 0.23 0.16 -0.02 0.45 0.32 -0.05 9 1 0.03 -0.44 -0.04 -0.05 0.68 0.07 -0.03 0.44 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 -0.05 0.63 0.07 -0.02 0.30 0.03 0.03 -0.33 -0.04 13 1 0.10 -0.05 -0.02 -0.53 0.25 0.11 0.54 -0.26 -0.11 14 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 0.05 -0.02 19 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 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 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.895662448.943192931.69385 X 0.99998 0.00115 -0.00654 Y -0.00098 0.99966 0.02609 Z 0.00657 -0.02609 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) 0.10312 0.03537 0.02954 Rotational constants (GHZ): 2.14877 0.73695 0.61560 Zero-point vibrational energy 355782.8 (Joules/Mol) 85.03414 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.44 140.03 203.41 324.49 366.72 (Kelvin) 423.61 487.73 565.48 590.05 628.82 654.41 818.27 883.27 919.69 954.18 1074.64 1140.61 1191.44 1229.90 1256.71 1291.31 1357.99 1397.29 1416.38 1522.09 1539.71 1572.27 1603.57 1656.78 1662.34 1672.59 1732.86 1776.88 1787.95 1791.73 1835.59 1844.69 1876.59 1939.14 2126.27 2209.04 2366.82 2370.50 3809.81 3832.25 3901.39 3930.97 3953.39 3960.19 3967.79 3981.50 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145010 Thermal correction to Enthalpy= 0.145954 Thermal correction to Gibbs Free Energy= 0.099714 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067002 Sum of electronic and thermal Enthalpies= 0.067946 Sum of electronic and thermal Free Energies= 0.021706 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.995 36.592 97.321 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 25.877 Vibration 1 0.593 1.984 5.959 Vibration 2 0.603 1.951 3.507 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 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136415D-45 -45.865137 -105.608381 Total V=0 0.291908D+17 16.465245 37.912628 Vib (Bot) 0.181276D-59 -59.741659 -137.560254 Vib (Bot) 1 0.736671D+01 0.867274 1.996972 Vib (Bot) 2 0.210970D+01 0.324221 0.746547 Vib (Bot) 3 0.143770D+01 0.157670 0.363048 Vib (Bot) 4 0.875005D+00 -0.057989 -0.133525 Vib (Bot) 5 0.763944D+00 -0.116938 -0.269261 Vib (Bot) 6 0.647948D+00 -0.188460 -0.433944 Vib (Bot) 7 0.548103D+00 -0.261138 -0.601292 Vib (Bot) 8 0.455798D+00 -0.341228 -0.785707 Vib (Bot) 9 0.431368D+00 -0.365152 -0.840793 Vib (Bot) 10 0.396462D+00 -0.401798 -0.925175 Vib (Bot) 11 0.375547D+00 -0.425336 -0.979372 Vib (Bot) 12 0.270957D+00 -0.567100 -1.305797 Vib (Bot) 13 0.239746D+00 -0.620249 -1.428175 Vib (V=0) 0.387903D+03 2.588723 5.960756 Vib (V=0) 1 0.788366D+01 0.896728 2.064792 Vib (V=0) 2 0.266814D+01 0.426209 0.981383 Vib (V=0) 3 0.202217D+01 0.305817 0.704170 Vib (V=0) 4 0.150779D+01 0.178340 0.410643 Vib (V=0) 5 0.141302D+01 0.150149 0.345731 Vib (V=0) 6 0.131844D+01 0.120059 0.276446 Vib (V=0) 7 0.124190D+01 0.094087 0.216643 Vib (V=0) 8 0.117657D+01 0.070619 0.162606 Vib (V=0) 9 0.116036D+01 0.064594 0.148732 Vib (V=0) 10 0.113811D+01 0.056184 0.129367 Vib (V=0) 11 0.112533D+01 0.051279 0.118075 Vib (V=0) 12 0.106870D+01 0.028855 0.066441 Vib (V=0) 13 0.105451D+01 0.023050 0.053073 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879038D+06 5.944008 13.686584 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024162 -0.000015219 -0.000001924 2 6 -0.000025656 0.000011675 0.000003056 3 6 -0.000020897 0.000012698 -0.000001474 4 6 0.000001976 -0.000014285 0.000000814 5 6 -0.000014345 -0.000011356 0.000002144 6 6 0.000020465 0.000019150 -0.000004202 7 1 -0.000005177 0.000004247 -0.000005061 8 1 -0.000002224 0.000004497 -0.000001482 9 1 0.000005113 0.000001150 -0.000004039 10 6 0.000045386 0.000009194 0.000004595 11 6 -0.000002847 0.000001186 -0.000001552 12 1 0.000005231 -0.000004058 0.000001457 13 1 0.000000648 -0.000004770 0.000001633 14 1 -0.000002959 0.000004244 -0.000006283 15 8 -0.000001640 -0.000027175 0.000008586 16 16 -0.000013157 0.000010802 0.000053530 17 8 0.000005948 0.000001345 -0.000059926 18 1 -0.000015718 -0.000003455 0.000006000 19 1 -0.000004308 0.000000130 0.000004129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059926 RMS 0.000015650 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059697 RMS 0.000008852 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 --- 0.00033 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05349 0.07471 0.08148 0.08910 0.09103 Eigenvalues --- 0.09384 0.10664 0.10920 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15694 0.15868 0.16009 Eigenvalues --- 0.16694 0.19256 0.20704 0.24241 0.24997 Eigenvalues --- 0.25242 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35813 0.37867 0.40882 Eigenvalues --- 0.48190 0.49699 0.52471 0.53131 0.53986 Eigenvalues --- 0.68851 Angle between quadratic step and forces= 74.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042692 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63299 -0.00002 0.00000 -0.00009 -0.00009 2.63290 R2 2.64558 0.00000 0.00000 0.00006 0.00006 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66243 0.00000 0.00000 0.00005 0.00005 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65467 -0.00002 0.00000 -0.00009 -0.00009 2.65458 R7 2.81646 0.00001 0.00000 0.00006 0.00006 2.81652 R8 2.65765 -0.00001 0.00000 0.00004 0.00004 2.65769 R9 2.84453 -0.00001 0.00000 -0.00002 -0.00002 2.84451 R10 2.63341 -0.00002 0.00000 -0.00009 -0.00009 2.63332 R11 2.05950 0.00000 0.00000 -0.00001 -0.00001 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09678 0.00000 0.00000 0.00002 0.00002 2.09679 R14 3.44497 -0.00001 0.00000 -0.00007 -0.00007 3.44490 R15 2.09407 0.00001 0.00000 0.00003 0.00003 2.09409 R16 2.10127 0.00000 0.00000 -0.00003 -0.00003 2.10124 R17 2.69691 0.00000 0.00000 -0.00001 -0.00001 2.69690 R18 2.09962 0.00000 0.00000 0.00000 0.00000 2.09963 R19 3.18857 -0.00002 0.00000 -0.00009 -0.00009 3.18848 R20 2.76667 -0.00006 0.00000 -0.00014 -0.00014 2.76654 A1 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09562 0.00000 0.00000 0.00007 0.00007 2.09569 A3 2.09486 0.00000 0.00000 -0.00008 -0.00008 2.09479 A4 2.10869 0.00000 0.00000 -0.00001 -0.00001 2.10868 A5 2.08668 0.00001 0.00000 0.00008 0.00008 2.08676 A6 2.08781 0.00000 0.00000 -0.00007 -0.00007 2.08774 A7 2.08044 0.00000 0.00000 0.00001 0.00001 2.08045 A8 2.05709 0.00000 0.00000 -0.00002 -0.00002 2.05707 A9 2.14547 0.00000 0.00000 0.00002 0.00002 2.14548 A10 2.08624 0.00000 0.00000 0.00001 0.00001 2.08626 A11 2.16003 0.00000 0.00000 0.00003 0.00003 2.16006 A12 2.03654 -0.00001 0.00000 -0.00003 -0.00003 2.03651 A13 2.10884 0.00000 0.00000 -0.00001 -0.00002 2.10883 A14 2.08858 0.00000 0.00000 -0.00006 -0.00006 2.08852 A15 2.08577 0.00001 0.00000 0.00007 0.00007 2.08584 A16 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 A17 2.09649 0.00000 0.00000 -0.00007 -0.00007 2.09642 A18 2.09725 0.00000 0.00000 0.00006 0.00006 2.09731 A19 1.91355 -0.00001 0.00000 -0.00007 -0.00007 1.91348 A20 1.98415 0.00001 0.00000 0.00010 0.00010 1.98425 A21 1.93666 -0.00001 0.00000 -0.00022 -0.00022 1.93645 A22 1.87506 0.00000 0.00000 -0.00002 -0.00002 1.87503 A23 1.85344 0.00000 0.00000 0.00008 0.00008 1.85352 A24 1.89545 0.00001 0.00000 0.00014 0.00014 1.89559 A25 1.92864 0.00001 0.00000 0.00011 0.00011 1.92875 A26 2.00163 -0.00001 0.00000 -0.00005 -0.00005 2.00157 A27 1.95191 -0.00001 0.00000 -0.00007 -0.00007 1.95183 A28 1.88230 0.00000 0.00000 0.00003 0.00003 1.88234 A29 1.90904 0.00000 0.00000 -0.00007 -0.00007 1.90897 A30 1.78352 0.00001 0.00000 0.00005 0.00005 1.78357 A31 2.05592 0.00001 0.00000 0.00011 0.00011 2.05603 A32 1.69662 -0.00001 0.00000 -0.00003 -0.00003 1.69659 A33 1.87754 0.00001 0.00000 0.00013 0.00013 1.87767 A34 1.91635 0.00000 0.00000 0.00004 0.00004 1.91639 D1 0.00026 0.00000 0.00000 -0.00002 -0.00002 0.00024 D2 3.13878 0.00000 0.00000 -0.00001 -0.00001 3.13877 D3 -3.13920 0.00000 0.00000 -0.00004 -0.00004 -3.13924 D4 -0.00067 0.00000 0.00000 -0.00003 -0.00003 -0.00070 D5 -0.00205 0.00000 0.00000 0.00020 0.00020 -0.00185 D6 -3.14098 0.00000 0.00000 0.00020 0.00020 -3.14078 D7 3.13740 0.00000 0.00000 0.00021 0.00021 3.13762 D8 -0.00152 0.00000 0.00000 0.00021 0.00021 -0.00131 D9 0.00015 0.00000 0.00000 -0.00028 -0.00028 -0.00014 D10 -3.12152 0.00000 0.00000 -0.00044 -0.00044 -3.12195 D11 -3.13837 0.00000 0.00000 -0.00030 -0.00030 -3.13867 D12 0.02315 0.00000 0.00000 -0.00045 -0.00045 0.02270 D13 0.00122 0.00000 0.00000 0.00042 0.00042 0.00164 D14 3.11275 0.00001 0.00000 0.00065 0.00065 3.11340 D15 3.12183 0.00000 0.00000 0.00058 0.00058 3.12240 D16 -0.04983 0.00001 0.00000 0.00081 0.00081 -0.04902 D17 1.42727 0.00000 0.00000 -0.00048 -0.00048 1.42680 D18 -2.75705 0.00000 0.00000 -0.00049 -0.00049 -2.75754 D19 -0.61457 0.00000 0.00000 -0.00040 -0.00040 -0.61497 D20 -1.69359 0.00000 0.00000 -0.00063 -0.00063 -1.69423 D21 0.40527 0.00000 0.00000 -0.00065 -0.00065 0.40462 D22 2.54775 0.00001 0.00000 -0.00056 -0.00056 2.54719 D23 -0.00305 0.00000 0.00000 -0.00025 -0.00025 -0.00330 D24 3.13632 0.00000 0.00000 -0.00026 -0.00026 3.13606 D25 -3.11667 0.00000 0.00000 -0.00047 -0.00047 -3.11714 D26 0.02270 0.00000 0.00000 -0.00048 -0.00048 0.02222 D27 -1.89640 -0.00001 0.00000 -0.00061 -0.00061 -1.89702 D28 0.23536 0.00000 0.00000 -0.00052 -0.00052 0.23483 D29 2.25562 0.00000 0.00000 -0.00055 -0.00055 2.25507 D30 1.21591 0.00000 0.00000 -0.00038 -0.00038 1.21553 D31 -2.93551 0.00000 0.00000 -0.00029 -0.00029 -2.93580 D32 -0.91525 0.00000 0.00000 -0.00032 -0.00032 -0.91557 D33 0.00347 0.00000 0.00000 -0.00006 -0.00006 0.00340 D34 -3.14079 0.00000 0.00000 -0.00006 -0.00006 -3.14086 D35 -3.13590 0.00000 0.00000 -0.00005 -0.00005 -3.13596 D36 0.00302 0.00000 0.00000 -0.00005 -0.00005 0.00297 D37 -0.79675 0.00000 0.00000 0.00028 0.00028 -0.79647 D38 1.18360 0.00000 0.00000 0.00035 0.00035 1.18395 D39 1.32370 0.00000 0.00000 0.00024 0.00024 1.32395 D40 -2.97913 0.00000 0.00000 0.00031 0.00031 -2.97883 D41 -2.96172 0.00001 0.00000 0.00039 0.00039 -2.96132 D42 -0.98137 0.00001 0.00000 0.00046 0.00046 -0.98091 D43 -0.84766 -0.00001 0.00000 0.00009 0.00009 -0.84757 D44 1.30906 0.00000 0.00000 0.00022 0.00022 1.30928 D45 -2.96305 0.00000 0.00000 0.00018 0.00018 -2.96287 D46 1.06453 0.00000 0.00000 0.00001 0.00001 1.06454 D47 -0.88422 -0.00001 0.00000 -0.00013 -0.00013 -0.88435 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001675 0.001800 YES RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-3.185946D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,16) 1.823 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1081 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6873 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4641 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 119.903 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.07 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0268 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8189 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.558 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6228 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2006 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8627 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9262 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.533 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7609 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6852 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8278 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6665 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5055 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7163 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.12 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1635 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6384 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.6836 -DE/DX = 0.0 ! ! A21 A(3,10,18) 110.9627 -DE/DX = 0.0 ! ! A22 A(7,10,16) 107.4328 -DE/DX = 0.0 ! ! A23 A(7,10,18) 106.1941 -DE/DX = 0.0 ! ! A24 A(16,10,18) 108.6014 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5031 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.6848 -DE/DX = 0.0 ! ! A27 A(4,11,19) 111.8359 -DE/DX = 0.0 ! ! A28 A(14,11,15) 107.8479 -DE/DX = 0.0 ! ! A29 A(14,11,19) 109.3797 -DE/DX = 0.0 ! ! A30 A(15,11,19) 102.1881 -DE/DX = 0.0 ! ! A31 A(11,15,16) 117.7956 -DE/DX = 0.0 ! ! A32 A(10,16,15) 97.2093 -DE/DX = 0.0 ! ! A33 A(10,16,17) 107.5754 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.7986 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0149 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8391 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8627 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0386 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1177 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.965 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7601 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0872 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0084 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.8497 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8156 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.3263 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0701 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.3475 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.8675 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.8552 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.7767 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -157.9673 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -35.212 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -97.0358 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 23.2202 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 145.9755 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1749 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6976 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.572 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.3005 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -108.656 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 13.4851 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 129.2378 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 69.6665 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -168.1924 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -52.4398 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1986 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9541 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6741 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1731 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -45.6503 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) 67.8153 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 75.8426 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -170.6918 -DE/DX = 0.0 ! ! D41 D(18,10,16,15) -169.6938 -DE/DX = 0.0 ! ! D42 D(18,10,16,17) -56.2282 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) -48.5671 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 75.0039 -DE/DX = 0.0 ! ! D45 D(19,11,15,16) -169.7701 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) 60.9932 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) -50.6623 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-148|Freq|RPM6|ZDO|C8H8O2S1|HZ4315|21-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.9592397746,-0.8594195946,0.1357105509|C,- 1.7207287314,-1.4438280209,-0.1209817775|C,-0.5603750325,-0.6535688407 ,-0.2395798354|C,-0.6626487829,0.7400766085,-0.0956110922|C,-1.9171583 726,1.3198692374,0.1649928066|C,-3.0593819757,0.5296670422,0.278407866 2|H,0.7976757412,-1.5394294582,-1.6306087616|H,-3.8477824522,-1.481993 8828,0.2272356721|H,-1.6488674445,-2.524970297,-0.2283387204|C,0.72530 61216,-1.3447167842,-0.54066056|C,0.5133895402,1.6769281625,-0.1666903 995|H,-1.998193995,2.400378847,0.2819878598|H,-4.0248665918,0.98979321 45,0.4795119597|H,0.745817449,2.0873248741,0.8402703398|O,1.70778088,1 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 17:30:49 2018.