Entering Link 1 = C:\G09W\l1.exe PID= 944. 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. 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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 14-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\retry mos \exercise2_diene_reoptimisationformos_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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; ---------------------------------------- exercise2_diene_reoptimisationformos_pm6 ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.51494 0.35971 0. C 0.70506 0.35971 0. C 1.49018 1.56746 0. C 0.79253 2.77597 -0.0012 C -0.6023 2.77589 -0.00168 C -1.2999 1.56769 -0.00068 H -1.0647 -0.5926 0.00045 H 1.0647 -0.2633 0.7921 H 2.12181 1.56783 0.86368 H 1.34273 3.72812 -0.00126 H -1.15242 3.72818 -0.00263 H -2.3995 1.56787 -0.00086 H 0.81934 0.16175 -1.0453 H 2.12329 1.56697 -0.8626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.22 estimate D2E/DX2 ! ! R2 R(1,6) 1.4406 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.4405 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(2,13) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.3954 estimate D2E/DX2 ! ! R8 R(3,9) 1.07 estimate D2E/DX2 ! ! R9 R(3,14) 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.3948 estimate D2E/DX2 ! ! R11 R(4,10) 1.0997 estimate D2E/DX2 ! ! R12 R(5,6) 1.3951 estimate D2E/DX2 ! ! R13 R(5,11) 1.0998 estimate D2E/DX2 ! ! R14 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 123.0164 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 116.9863 estimate D2E/DX2 ! ! A4 A(1,2,3) 123.0265 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.6399 estimate D2E/DX2 ! ! A6 A(1,2,13) 96.1309 estimate D2E/DX2 ! ! A7 A(3,2,8) 107.7574 estimate D2E/DX2 ! ! A8 A(3,2,13) 95.5613 estimate D2E/DX2 ! ! A9 A(8,2,13) 125.42 estimate D2E/DX2 ! ! A10 A(2,3,4) 116.9763 estimate D2E/DX2 ! ! A11 A(2,3,9) 108.7851 estimate D2E/DX2 ! ! A12 A(2,3,14) 108.7902 estimate D2E/DX2 ! ! A13 A(4,3,9) 107.1891 estimate D2E/DX2 ! ! A14 A(4,3,14) 107.1891 estimate D2E/DX2 ! ! A15 A(9,3,14) 107.544 estimate D2E/DX2 ! ! A16 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A17 A(3,4,10) 119.9811 estimate D2E/DX2 ! ! A18 A(5,4,10) 120.0249 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A20 A(4,5,11) 120.0113 estimate D2E/DX2 ! ! A21 A(6,5,11) 119.984 estimate D2E/DX2 ! ! A22 A(1,6,5) 116.982 estimate D2E/DX2 ! ! A23 A(1,6,12) 123.026 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 128.2188 estimate D2E/DX2 ! ! D3 D(6,1,2,13) -100.6917 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -51.7865 estimate D2E/DX2 ! ! D6 D(7,1,2,13) 79.303 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0145 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 179.9888 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.9804 estimate D2E/DX2 ! ! D10 D(7,1,6,12) -0.0061 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -0.0552 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 121.505 estimate D2E/DX2 ! ! D13 D(1,2,3,14) -121.6196 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -129.0403 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -7.48 estimate D2E/DX2 ! ! D16 D(8,2,3,14) 109.3953 estimate D2E/DX2 ! ! D17 D(13,2,3,4) 100.9723 estimate D2E/DX2 ! ! D18 D(13,2,3,9) -137.4674 estimate D2E/DX2 ! ! D19 D(13,2,3,14) -20.5921 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 0.0308 estimate D2E/DX2 ! ! D21 D(2,3,4,10) -179.9998 estimate D2E/DX2 ! ! D22 D(9,3,4,5) -122.3596 estimate D2E/DX2 ! ! D23 D(9,3,4,10) 57.6098 estimate D2E/DX2 ! ! D24 D(14,3,4,5) 122.4278 estimate D2E/DX2 ! ! D25 D(14,3,4,10) -57.6027 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D27 D(3,4,5,11) -179.9995 estimate D2E/DX2 ! ! D28 D(10,4,5,6) -179.9563 estimate D2E/DX2 ! ! D29 D(10,4,5,11) 0.0311 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -0.0367 estimate D2E/DX2 ! ! D31 D(4,5,6,12) 179.9881 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 179.9759 estimate D2E/DX2 ! ! D33 D(11,5,6,12) 0.0007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.514938 0.359712 0.000000 2 6 0 0.705062 0.359712 0.000000 3 6 0 1.490180 1.567463 0.000000 4 6 0 0.792526 2.775972 -0.001199 5 6 0 -0.602299 2.775894 -0.001678 6 6 0 -1.299900 1.567688 -0.000682 7 1 0 -1.064697 -0.592605 0.000450 8 1 0 1.064697 -0.263302 0.792096 9 1 0 2.121808 1.567829 0.863682 10 1 0 1.342726 3.728115 -0.001258 11 1 0 -1.152421 3.728175 -0.002631 12 1 0 -2.399504 1.567871 -0.000862 13 1 0 0.819338 0.161747 -1.045299 14 1 0 2.123291 1.566972 -0.862595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.220000 0.000000 3 C 2.340761 1.440511 0.000000 4 C 2.747322 2.417843 1.395427 0.000000 5 C 2.417761 2.747204 2.416356 1.394825 0.000000 6 C 1.440615 2.340743 2.790080 2.416236 1.395138 7 H 1.099610 2.009715 3.345638 3.846634 3.400089 8 H 1.873715 1.070000 2.039645 3.152869 3.556074 9 H 3.026206 2.052477 1.070000 1.993645 3.103068 10 H 3.846694 3.428229 2.165678 1.099680 2.165606 11 H 3.428255 3.846660 3.413506 2.165528 1.099761 12 H 2.238579 3.331363 3.889684 3.412999 2.165471 13 H 1.706497 1.070000 1.875825 2.815145 3.153405 14 H 3.026846 2.052540 1.070000 1.993645 3.103468 6 7 8 9 10 6 C 0.000000 7 H 2.173059 0.000000 8 H 3.093920 2.295531 0.000000 9 H 3.529194 3.945435 2.115572 0.000000 10 H 3.413344 4.946141 4.078985 2.453962 0.000000 11 H 2.165516 4.321672 4.634554 4.017234 2.495147 12 H 1.099604 2.539561 3.997832 4.603227 4.320988 13 H 2.749375 2.283030 1.901812 2.705125 3.752725 14 H 3.530033 3.946123 2.684870 1.726278 2.453920 11 12 13 14 11 H 0.000000 12 H 2.494420 0.000000 13 H 4.206472 3.664557 0.000000 14 H 4.017540 4.604157 1.925703 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801205 1.091490 -0.006392 2 6 0 1.310246 -0.017238 -0.005524 3 6 0 0.540237 -1.234678 -0.005362 4 6 0 -0.849142 -1.104900 -0.005057 5 6 0 -1.431057 0.162740 -0.005570 6 6 0 -0.624118 1.300834 -0.006666 7 1 0 1.437280 1.988458 -0.006920 8 1 0 2.026965 -0.084525 -0.797159 9 1 0 0.803964 -1.809289 -0.868594 10 1 0 -1.484874 -2.002197 -0.004919 11 1 0 -2.526020 0.265351 -0.005322 12 1 0 -1.083090 2.300071 -0.007268 13 1 0 1.537214 -0.037958 1.039921 14 1 0 0.804333 -1.809400 0.857683 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5550704 5.4459629 2.8503082 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.514058316704 2.062616747387 -0.012079375835 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.476005489337 -0.032574861735 -0.010438721369 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 1.020900609538 -2.333202835993 -0.010132762096 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 -1.604645364198 -2.087958920948 -0.009555522433 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 -2.704305362351 0.307533891294 -0.010526054371 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 -1.179412441218 2.458220580268 -0.012596205043 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 2.716065097949 3.757640689803 -0.013077794555 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 3.830407983093 -0.159728448388 -1.506412660384 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 1.519271913534 -3.419061596375 -1.641404935255 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -2.806005162741 -3.783603404333 -0.009295285315 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 H11 Shell 11 S 6 bf 29 - 29 -4.773486472996 0.501441640159 -0.010056199933 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -2.046744101911 4.346503571411 -0.013734914141 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 31 - 31 2.904913660839 -0.071729394517 1.965166722723 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 32 - 32 1.519969595354 -3.419270659399 1.620786913740 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 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 136.5220857871 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.180207018130 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 1.0090 ********************************************************************** 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) Virtual (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 -- -1.18603 -0.99459 -0.96735 -0.79657 -0.76974 Alpha occ. eigenvalues -- -0.65107 -0.63677 -0.57000 -0.54849 -0.51344 Alpha occ. eigenvalues -- -0.49265 -0.48052 -0.43079 -0.40711 -0.39794 Alpha occ. eigenvalues -- -0.28987 Alpha virt. eigenvalues -- 0.00881 0.07966 0.13972 0.16422 0.18511 Alpha virt. eigenvalues -- 0.19161 0.20189 0.20696 0.21402 0.22027 Alpha virt. eigenvalues -- 0.22391 0.23213 0.23613 0.24002 0.24897 Alpha virt. eigenvalues -- 0.25889 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18603 -0.99459 -0.96735 -0.79657 -0.76974 1 1 C 1S 0.41000 -0.35014 0.24813 0.02064 0.35216 2 1PX 0.02240 -0.13080 -0.17390 -0.28717 -0.01958 3 1PY -0.17887 0.04922 0.08317 0.16073 0.19207 4 1PZ 0.01075 -0.00629 -0.00243 -0.00266 -0.00535 5 2 C 1S 0.53451 -0.26974 -0.16159 -0.16176 -0.22944 6 1PX -0.11079 -0.06223 -0.05382 -0.10378 -0.10269 7 1PY 0.03821 -0.23417 0.19986 -0.18894 0.26121 8 1PZ 0.02234 -0.00944 -0.00499 -0.00176 -0.00800 9 3 C 1S 0.39282 0.33582 -0.35262 0.28457 0.00267 10 1PX 0.01196 -0.18474 -0.08609 0.08674 -0.31036 11 1PY 0.12652 -0.08014 0.04487 -0.11132 -0.13815 12 1PZ 0.00906 -0.00340 -0.00424 -0.00085 -0.00728 13 4 C 1S 0.23629 0.49651 0.04102 -0.28247 0.32272 14 1PX 0.10742 0.04586 -0.16183 0.26616 0.06143 15 1PY 0.05919 0.03826 0.17231 -0.10487 -0.19284 16 1PZ 0.00217 -0.00052 -0.00086 -0.00111 -0.00174 17 5 C 1S 0.17279 0.34320 0.44468 -0.22671 -0.30049 18 1PX 0.09999 0.04768 0.06878 0.10679 0.09455 19 1PY -0.01689 -0.11918 0.11084 0.31572 -0.20756 20 1PZ 0.00131 -0.00032 -0.00008 -0.00107 -0.00157 21 6 C 1S 0.19990 0.03607 0.50580 0.42977 -0.05750 22 1PX 0.08280 -0.14049 -0.01888 0.04783 0.31958 23 1PY -0.08887 -0.08831 -0.09028 0.13219 0.11306 24 1PZ 0.00303 -0.00169 0.00005 -0.00047 -0.00200 25 7 H 1S 0.12206 -0.16723 0.09654 -0.00293 0.24258 26 8 H 1S 0.19491 -0.12503 -0.09600 -0.09819 -0.14890 27 9 H 1S 0.14677 0.15193 -0.18039 0.17351 0.00353 28 10 H 1S 0.06071 0.19787 -0.00228 -0.16820 0.21706 29 11 H 1S 0.03661 0.12860 0.17481 -0.14474 -0.20183 30 12 H 1S 0.04359 0.00687 0.19627 0.25337 -0.04347 31 13 H 1S 0.23993 -0.12280 -0.08641 -0.07584 -0.12365 32 14 H 1S 0.15538 0.14918 -0.18499 0.17378 -0.00377 6 7 8 9 10 O O O O O Eigenvalues -- -0.65107 -0.63677 -0.57000 -0.54849 -0.51344 1 1 C 1S -0.05067 0.01750 -0.20912 -0.04090 -0.08780 2 1PX -0.20051 0.15598 -0.11096 0.27324 0.26460 3 1PY -0.21498 0.18486 -0.15895 -0.31855 0.32619 4 1PZ 0.17672 0.21877 0.00596 -0.00001 -0.02144 5 2 C 1S -0.02595 -0.02935 0.19470 -0.01601 -0.01743 6 1PX -0.28947 0.16562 0.15611 -0.02508 0.33616 7 1PY -0.02263 0.02285 -0.09748 0.42079 -0.09228 8 1PZ 0.37941 0.44311 0.00032 0.00278 -0.04908 9 3 C 1S -0.04175 0.01108 -0.17467 0.00373 0.00288 10 1PX -0.09494 0.07682 -0.09391 -0.36246 -0.20069 11 1PY 0.23771 -0.20425 0.19394 -0.18289 0.07624 12 1PZ 0.26686 0.35440 0.00938 -0.00838 0.15883 13 4 C 1S -0.01355 0.00454 0.23538 -0.01376 0.08407 14 1PX 0.12320 -0.12602 -0.11916 0.32380 0.25120 15 1PY 0.17518 -0.17167 -0.25097 -0.22342 0.33212 16 1PZ 0.09582 0.13188 0.00530 -0.00251 0.07950 17 5 C 1S -0.07485 0.05599 -0.23057 -0.00014 0.03239 18 1PX 0.23531 -0.23859 0.15208 0.02422 0.34955 19 1PY -0.05220 0.04199 -0.00449 0.38911 -0.06399 20 1PZ 0.05688 0.07823 0.00341 -0.00134 0.04056 21 6 C 1S -0.04977 0.02648 0.23560 0.00264 0.00420 22 1PX 0.12869 -0.11532 -0.10499 -0.36740 -0.18886 23 1PY -0.19355 0.18733 0.28313 -0.15119 0.01780 24 1PZ 0.07400 0.09521 0.00397 0.00093 0.00515 25 7 H 1S -0.21250 0.16260 -0.24048 -0.10337 0.26808 26 8 H 1S -0.31619 -0.14129 0.17049 -0.05020 0.19024 27 9 H 1S -0.26333 -0.09252 -0.17680 0.00962 -0.15779 28 10 H 1S -0.14318 0.13858 0.31141 -0.01150 -0.26203 29 11 H 1S -0.18917 0.18288 -0.22201 0.00866 -0.24373 30 12 H 1S -0.16957 0.15166 0.32785 0.00970 0.07015 31 13 H 1S 0.16865 0.30787 0.11793 -0.03036 0.03774 32 14 H 1S 0.01679 0.28384 -0.16851 -0.00028 0.02640 11 12 13 14 15 O O O O O Eigenvalues -- -0.49265 -0.48052 -0.43079 -0.40711 -0.39794 1 1 C 1S -0.00906 0.03827 0.01980 -0.02444 0.02820 2 1PX 0.15620 -0.00924 -0.07071 -0.30845 0.17554 3 1PY 0.06009 -0.08315 0.29891 -0.04876 0.00041 4 1PZ 0.11732 -0.25461 0.01680 0.20172 0.20919 5 2 C 1S 0.01448 0.02649 0.03486 0.02475 -0.01451 6 1PX -0.23828 -0.22130 0.05520 0.35698 -0.23657 7 1PY -0.06966 -0.00356 -0.33015 0.08147 -0.04148 8 1PZ 0.18915 -0.34018 0.00920 -0.02712 -0.16159 9 3 C 1S 0.07991 0.06547 -0.00653 -0.03782 0.03513 10 1PX -0.18506 -0.09879 -0.13932 -0.28088 0.16668 11 1PY 0.31650 0.20424 0.33372 -0.15507 0.10440 12 1PZ -0.31628 0.44684 -0.00767 -0.09201 -0.11708 13 4 C 1S 0.02241 -0.01073 0.01694 -0.00160 -0.00276 14 1PX 0.22494 0.12393 0.16037 0.24637 -0.13821 15 1PY 0.12325 -0.00162 -0.36139 0.06993 -0.03670 16 1PZ -0.15756 0.21583 -0.00043 0.16853 0.35740 17 5 C 1S -0.02259 -0.02428 0.00153 0.00951 -0.00826 18 1PX -0.26553 -0.28638 -0.12778 -0.22532 0.10872 19 1PY -0.10411 -0.04835 0.36734 -0.08925 0.04274 20 1PZ -0.06963 0.07533 0.00507 0.28251 0.53737 21 6 C 1S -0.07804 -0.05064 -0.02381 0.02698 -0.02042 22 1PX -0.11146 0.02523 0.06535 0.31209 -0.17383 23 1PY 0.37206 0.21809 -0.32277 0.05572 -0.01583 24 1PZ 0.02656 -0.09136 0.01150 0.29465 0.46859 25 7 H 1S 0.10429 -0.03291 0.19445 -0.21406 0.11310 26 8 H 1S -0.20900 0.06979 0.06874 0.23784 -0.04842 27 9 H 1S 0.06441 -0.34415 -0.17412 0.05554 0.08983 28 10 H 1S -0.16291 -0.06041 0.18427 -0.18107 0.09890 29 11 H 1S 0.18144 0.20430 0.13905 0.19857 -0.10051 30 12 H 1S 0.24467 0.11566 -0.28288 -0.04881 0.03669 31 13 H 1S 0.07590 -0.26551 0.04924 0.07965 -0.18800 32 14 H 1S -0.31691 0.20110 -0.18738 -0.07646 -0.07798 16 17 18 19 20 O V V V V Eigenvalues -- -0.28987 0.00881 0.07966 0.13972 0.16422 1 1 C 1S -0.01805 0.01583 0.01064 -0.01286 -0.02679 2 1PX -0.01713 0.00811 0.00425 0.19636 -0.29079 3 1PY 0.02276 -0.01771 -0.00998 0.04113 0.33306 4 1PZ -0.49339 0.60639 0.36515 -0.02794 0.00220 5 2 C 1S 0.00890 -0.01237 -0.01216 -0.11094 -0.08036 6 1PX 0.03469 -0.01762 -0.00026 0.41825 -0.11851 7 1PY -0.00204 0.00057 0.00812 0.35282 0.39332 8 1PZ 0.21088 -0.08456 -0.02638 0.10852 -0.04564 9 3 C 1S -0.01795 0.01280 0.01188 0.17795 0.10269 10 1PX -0.01980 0.01477 0.00993 0.36262 -0.18940 11 1PY -0.03028 0.01825 0.02049 0.44587 0.31809 12 1PZ -0.17034 -0.02850 0.00639 0.01177 -0.00725 13 4 C 1S 0.00190 0.00046 -0.00153 0.06658 -0.06281 14 1PX 0.00972 -0.00258 0.00068 0.16516 -0.28389 15 1PY 0.00127 0.00064 0.00033 0.04891 0.20229 16 1PZ 0.50770 0.53828 -0.42498 0.00419 0.00334 17 5 C 1S 0.00296 -0.00238 0.00050 -0.00778 -0.06103 18 1PX -0.00022 -0.00125 0.00065 0.05368 -0.13548 19 1PY -0.00033 0.00139 0.00200 0.08662 0.18316 20 1PZ 0.33683 -0.36706 0.59985 -0.00728 -0.00227 21 6 C 1S 0.00353 -0.00243 -0.00230 0.07971 -0.10478 22 1PX 0.01291 -0.00643 -0.00110 0.21119 -0.24933 23 1PY -0.00246 0.00052 0.00195 0.04311 0.08818 24 1PZ -0.45996 -0.39677 -0.54674 0.01560 0.00104 25 7 H 1S -0.00461 0.00002 -0.00391 -0.21466 -0.12452 26 8 H 1S -0.11987 0.09979 0.06419 -0.18961 0.20872 27 9 H 1S 0.14935 0.07243 -0.08000 0.05371 0.18077 28 10 H 1S -0.00832 0.00389 0.00521 0.14395 0.07080 29 11 H 1S 0.00266 -0.00032 -0.00012 0.09102 -0.14996 30 12 H 1S -0.00617 0.00376 0.00221 -0.03021 -0.13592 31 13 H 1S 0.19173 -0.14107 -0.09022 -0.24586 0.21358 32 14 H 1S -0.14965 -0.07365 0.08213 0.01577 0.18301 21 22 23 24 25 V V V V V Eigenvalues -- 0.18511 0.19161 0.20189 0.20696 0.21402 1 1 C 1S 0.09736 -0.12116 -0.12357 -0.27751 -0.26787 2 1PX -0.36317 0.20831 0.06946 0.17820 -0.22571 3 1PY 0.16464 0.19480 0.00628 0.12701 -0.34359 4 1PZ 0.00309 0.04857 0.05482 -0.01730 -0.00641 5 2 C 1S -0.03396 0.00393 -0.04222 -0.10202 -0.11593 6 1PX -0.08425 -0.25501 0.10612 -0.25912 0.01656 7 1PY 0.20031 0.02746 0.09982 0.18844 0.06850 8 1PZ -0.03851 -0.28156 -0.33455 0.09385 0.02080 9 3 C 1S -0.09755 -0.13268 0.05004 0.03525 -0.12500 10 1PX 0.47834 0.10650 -0.06989 -0.07307 0.04367 11 1PY -0.07474 -0.15739 0.17730 0.10768 0.08839 12 1PZ -0.00470 -0.13750 -0.34319 0.27061 -0.07132 13 4 C 1S 0.15654 0.03912 -0.11792 -0.29101 -0.03287 14 1PX 0.44794 0.16442 -0.05829 0.03521 0.12793 15 1PY -0.18245 0.10204 -0.21999 -0.26446 0.28961 16 1PZ -0.00067 0.02278 0.05988 -0.04460 0.01132 17 5 C 1S 0.04272 0.14113 -0.05946 0.08962 -0.22470 18 1PX 0.03449 0.27204 -0.06867 0.19914 0.10440 19 1PY -0.23225 0.28802 -0.34222 -0.32401 0.09026 20 1PZ -0.00015 -0.00582 -0.01728 0.01515 -0.00456 21 6 C 1S -0.17442 -0.09136 0.19736 0.10631 -0.06693 22 1PX -0.36660 0.32323 -0.01331 0.20578 0.04551 23 1PY -0.05318 0.29713 -0.27129 -0.15999 -0.04973 24 1PZ 0.00018 -0.01447 -0.01390 0.00068 0.00332 25 7 H 1S -0.01031 -0.19747 0.05058 0.00185 0.55463 26 8 H 1S 0.09349 -0.02733 -0.28184 0.33458 0.08303 27 9 H 1S -0.12089 -0.15005 -0.22200 0.26657 0.06201 28 10 H 1S -0.01563 0.16209 -0.12520 0.03494 0.31364 29 11 H 1S 0.02613 0.15298 0.01206 0.15935 0.26496 30 12 H 1S 0.05331 -0.07886 0.08927 0.15029 0.10566 31 13 H 1S 0.12145 0.37369 0.31467 0.07155 0.04640 32 14 H 1S -0.11266 0.09166 0.35125 -0.18493 0.17217 26 27 28 29 30 V V V V V Eigenvalues -- 0.22027 0.22391 0.23213 0.23613 0.24002 1 1 C 1S -0.17760 -0.14232 0.31635 0.06531 0.05693 2 1PX 0.09103 0.09460 0.11103 0.16981 -0.15747 3 1PY -0.03614 0.06676 0.11980 0.08064 0.08944 4 1PZ 0.03614 -0.06226 -0.00921 -0.00552 0.01406 5 2 C 1S -0.02355 0.01132 -0.12284 -0.03921 0.27863 6 1PX -0.05604 -0.21336 -0.00372 -0.06487 0.10570 7 1PY 0.06699 0.08305 -0.16986 -0.04969 -0.01823 8 1PZ -0.21669 0.40085 0.01571 0.01791 -0.02408 9 3 C 1S -0.06374 -0.03495 -0.12647 0.16726 -0.03376 10 1PX 0.16582 0.08119 -0.03999 -0.00070 -0.17815 11 1PY -0.02387 -0.02670 0.03366 -0.19682 0.01084 12 1PZ 0.27594 -0.36350 -0.00287 -0.02594 0.03133 13 4 C 1S 0.39957 0.19171 0.14060 -0.21977 -0.21122 14 1PX -0.08804 -0.06391 -0.09465 0.15563 -0.04424 15 1PY 0.03591 -0.08763 0.12965 0.36844 -0.11243 16 1PZ -0.04599 0.05481 -0.00069 0.00348 -0.00282 17 5 C 1S -0.32905 -0.12380 -0.40132 -0.23193 -0.07434 18 1PX -0.12943 0.02978 0.16066 -0.20824 0.43083 19 1PY 0.06287 0.00147 0.05562 -0.21800 -0.18191 20 1PZ 0.02215 -0.02640 0.00046 -0.00049 0.00200 21 6 C 1S 0.35123 0.20298 -0.15930 0.34191 0.06040 22 1PX -0.03823 0.01582 -0.08406 -0.16717 -0.26524 23 1PY 0.00344 0.06114 -0.32831 -0.11378 0.28713 24 1PZ -0.01969 0.02884 0.00228 0.00114 -0.00399 25 7 H 1S 0.10717 0.00389 -0.33135 -0.16350 -0.01538 26 8 H 1S -0.09479 0.38756 0.07238 0.07408 -0.23794 27 9 H 1S 0.21311 -0.28996 0.09960 -0.21040 0.09164 28 10 H 1S -0.31886 -0.23805 -0.06153 0.47204 0.03704 29 11 H 1S 0.13318 0.12632 0.41275 -0.00287 0.42175 30 12 H 1S -0.30173 -0.20580 0.35169 -0.21140 -0.35840 31 13 H 1S 0.20692 -0.26115 0.03755 0.03307 -0.15734 32 14 H 1S -0.22248 0.27686 0.10144 -0.16909 0.04957 31 32 V V Eigenvalues -- 0.24897 0.25889 1 1 C 1S -0.12908 -0.31330 2 1PX -0.14161 -0.05270 3 1PY 0.05039 0.36080 4 1PZ 0.00604 0.01951 5 2 C 1S 0.06225 0.59068 6 1PX 0.05285 -0.10033 7 1PY 0.21079 0.15404 8 1PZ -0.02841 0.02217 9 3 C 1S 0.55112 -0.19583 10 1PX 0.02036 -0.02815 11 1PY -0.19669 -0.13410 12 1PZ -0.01591 0.02062 13 4 C 1S -0.01032 0.07036 14 1PX -0.30101 0.08141 15 1PY 0.02061 0.13398 16 1PZ 0.00286 -0.00324 17 5 C 1S -0.09990 -0.08461 18 1PX 0.16221 -0.15027 19 1PY 0.12558 0.03021 20 1PZ -0.00062 0.00257 21 6 C 1S -0.15629 -0.00693 22 1PX 0.05684 0.10679 23 1PY -0.06854 -0.24988 24 1PZ -0.00110 -0.00409 25 7 H 1S 0.09691 -0.00694 26 8 H 1S -0.04521 -0.24728 27 9 H 1S -0.40506 0.08678 28 10 H 1S -0.10580 0.06650 29 11 H 1S 0.17879 -0.06197 30 12 H 1S 0.16923 0.20766 31 13 H 1S 0.01370 -0.26266 32 14 H 1S -0.37770 0.06754 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.07271 2 1PX 0.02064 1.01591 3 1PY 0.07153 0.03553 1.04070 4 1PZ -0.00204 -0.00571 0.00577 0.97309 5 2 C 1S 0.30406 0.17110 -0.43140 -0.01374 1.01284 6 1PX -0.28020 0.00835 0.33084 0.02736 0.07876 7 1PY 0.47798 0.27094 -0.45622 -0.00231 -0.02456 8 1PZ -0.04244 -0.01507 0.05032 0.26209 -0.01393 9 3 C 1S 0.01022 0.01232 0.00117 -0.00538 0.19483 10 1PX 0.01204 0.01592 0.00848 -0.00843 0.19768 11 1PY 0.00714 -0.00006 0.00974 -0.00826 0.37377 12 1PZ 0.00044 -0.00001 -0.00087 0.02300 -0.00998 13 4 C 1S -0.02918 0.01237 0.01547 0.00070 0.00568 14 1PX -0.01617 -0.01410 0.02283 0.00370 0.00422 15 1PY -0.01394 0.01961 -0.00429 0.00135 -0.00897 16 1PZ -0.00767 -0.00555 0.00923 -0.34205 0.00454 17 5 C 1S -0.00111 0.00530 0.00646 0.00014 -0.02429 18 1PX -0.01045 0.01631 -0.01274 -0.00074 -0.01703 19 1PY -0.00098 0.01897 0.00812 -0.00151 0.00616 20 1PZ 0.00021 0.00140 -0.00041 0.00458 0.00179 21 6 C 1S 0.26740 -0.48539 0.07192 0.00188 0.00606 22 1PX 0.45504 -0.65649 0.12930 0.00548 0.00923 23 1PY -0.06010 0.08820 0.07435 -0.00242 0.00369 24 1PZ 0.01706 0.01014 -0.02131 0.88969 -0.01336 25 7 H 1S 0.54532 0.46012 0.67186 -0.00338 -0.01820 26 8 H 1S 0.01913 0.01927 -0.02548 -0.05964 0.50648 27 9 H 1S 0.02096 0.01078 -0.02193 -0.03060 0.00521 28 10 H 1S 0.01245 -0.00268 -0.00514 -0.00236 0.03671 29 11 H 1S 0.04148 -0.06847 0.01122 0.00086 0.01213 30 12 H 1S -0.02167 0.03056 -0.00761 -0.00291 0.03215 31 13 H 1S 0.04869 0.02689 -0.05288 0.12190 0.45507 32 14 H 1S 0.02821 0.01434 -0.03153 0.02960 -0.00892 6 7 8 9 10 6 1PX 1.16597 7 1PY -0.03221 1.03702 8 1PZ 0.02602 -0.00685 1.13260 9 3 C 1S -0.28810 -0.35158 -0.03986 1.03703 10 1PX -0.15456 -0.32480 -0.02914 0.02530 1.02281 11 1PY -0.42230 -0.49056 -0.05087 -0.05010 -0.04700 12 1PZ 0.00357 0.00441 0.04877 0.00336 0.00123 13 4 C 1S 0.01006 -0.00917 0.00004 0.25234 -0.50987 14 1PX 0.02005 0.00505 0.00163 0.43493 -0.67169 15 1PY -0.00773 0.01410 0.00014 -0.02426 0.07910 16 1PZ 0.00967 -0.00012 0.06494 -0.00795 -0.00758 17 5 C 1S 0.02417 0.00825 0.00331 0.00202 0.00569 18 1PX 0.01581 0.00419 0.00306 -0.00609 0.01831 19 1PY -0.00846 -0.03026 -0.00020 -0.00151 -0.02091 20 1PZ -0.00708 -0.00258 -0.01584 -0.00077 0.00279 21 6 C 1S 0.01936 0.00013 -0.00082 -0.03105 0.00370 22 1PX 0.02670 -0.01410 -0.00030 -0.01916 -0.02894 23 1PY 0.00943 0.00933 0.00056 0.01775 -0.01374 24 1PZ -0.02082 0.00061 -0.14877 0.01478 0.01286 25 7 H 1S 0.00106 -0.00541 -0.00188 0.05537 0.04669 26 8 H 1S 0.61427 -0.08186 -0.54232 0.00235 0.00853 27 9 H 1S 0.00120 -0.00695 0.02468 0.48845 0.21721 28 10 H 1S -0.04900 -0.05741 -0.00665 -0.02314 0.02423 29 11 H 1S -0.00699 -0.00370 -0.00141 0.03622 -0.07073 30 12 H 1S -0.02952 0.04692 -0.00438 0.01231 -0.00031 31 13 H 1S 0.32651 -0.05710 0.76073 0.02527 0.02520 32 14 H 1S -0.00567 0.00146 -0.02691 0.49933 0.22728 11 12 13 14 15 11 1PY 1.04027 12 1PZ 0.00927 1.14662 13 4 C 1S 0.07937 -0.00006 1.10351 14 1PX 0.10698 -0.00005 -0.04208 0.99844 15 1PY 0.09609 0.00012 -0.05428 0.03311 1.03648 16 1PZ -0.01219 0.17498 0.00218 0.00390 -0.00021 17 5 C 1S -0.00883 -0.00077 0.29210 -0.20302 0.45061 18 1PX 0.00893 -0.00063 0.21214 -0.02727 0.27804 19 1PY 0.01218 0.00056 -0.44248 0.29280 -0.51255 20 1PZ -0.00161 -0.08245 0.00036 -0.00131 -0.00031 21 6 C 1S -0.03185 0.00019 0.00184 -0.00329 -0.00699 22 1PX -0.03451 -0.00005 -0.00158 0.00787 0.01701 23 1PY 0.01092 -0.00034 0.00953 -0.01536 0.01866 24 1PZ 0.02145 0.00290 -0.00143 -0.00384 -0.00046 25 7 H 1S 0.09059 -0.00065 0.01173 0.00390 0.00369 26 8 H 1S 0.01012 0.00503 0.03087 0.04462 -0.00552 27 9 H 1S -0.45009 -0.68467 0.01023 0.01743 -0.00739 28 10 H 1S -0.00622 0.00073 0.56835 -0.46034 -0.65561 29 11 H 1S 0.00964 0.00019 -0.01971 0.00713 -0.02205 30 12 H 1S 0.01137 -0.00002 0.04299 -0.02691 0.05803 31 13 H 1S 0.03759 0.00878 0.02059 0.02692 -0.00494 32 14 H 1S -0.43508 0.68488 0.00826 0.01296 -0.00695 16 17 18 19 20 16 1PZ 1.03648 17 5 C 1S 0.00126 1.10258 18 1PX 0.00065 -0.06680 1.05395 19 1PY 0.00053 0.00862 -0.00455 0.97491 20 1PZ 0.91385 0.00089 0.00040 0.00057 1.00720 21 6 C 1S 0.00063 0.29218 0.29252 0.39594 -0.00123 22 1PX 0.00426 -0.28137 -0.14536 -0.36169 -0.00106 23 1PY 0.00022 -0.40600 -0.34679 -0.39294 0.00085 24 1PZ -0.04041 -0.00215 -0.00119 0.00066 0.36667 25 7 H 1S -0.00076 0.03862 0.03348 0.05004 0.00129 26 8 H 1S -0.04390 0.00628 0.00155 -0.00130 0.00186 27 9 H 1S -0.03561 0.02787 0.01520 -0.03446 0.10742 28 10 H 1S -0.00319 -0.01731 -0.00959 0.01827 -0.00016 29 11 H 1S 0.00026 0.56647 -0.79948 0.07487 -0.00041 30 12 H 1S -0.00190 -0.01781 -0.01458 -0.01360 0.00019 31 13 H 1S 0.07142 0.00314 0.00038 -0.00019 -0.00539 32 14 H 1S 0.03433 0.02666 0.01447 -0.03457 -0.10799 21 22 23 24 25 21 6 C 1S 1.10839 22 1PX -0.02792 0.97604 23 1PY 0.06819 -0.02358 1.04704 24 1PZ -0.00136 -0.00662 0.00110 1.08348 25 7 H 1S -0.01626 -0.02123 0.00260 0.00062 0.86284 26 8 H 1S 0.04642 0.06820 -0.00773 0.11458 -0.01512 27 9 H 1S 0.00611 0.00331 -0.00223 -0.01759 -0.00531 28 10 H 1S 0.04167 -0.03985 -0.05269 0.00421 0.01415 29 11 H 1S -0.01934 0.00891 0.01970 -0.00080 -0.01251 30 12 H 1S 0.57868 -0.31581 0.72898 0.00397 -0.01437 31 13 H 1S 0.02995 0.04305 -0.00322 -0.16467 -0.00429 32 14 H 1S 0.00574 0.00132 -0.00248 0.01737 -0.00583 26 27 28 29 30 26 8 H 1S 0.81785 27 9 H 1S -0.02688 0.85559 28 10 H 1S -0.00668 -0.00435 0.86101 29 11 H 1S 0.01107 -0.00440 -0.01466 0.86330 30 12 H 1S -0.00765 0.00480 -0.01211 -0.01160 0.85568 31 13 H 1S 0.00463 0.04483 0.00044 0.00835 -0.00022 32 14 H 1S 0.02940 0.02665 -0.00162 -0.00473 0.00602 31 32 31 13 H 1S 0.79553 32 14 H 1S -0.02642 0.86215 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.07271 2 1PX 0.00000 1.01591 3 1PY 0.00000 0.00000 1.04070 4 1PZ 0.00000 0.00000 0.00000 0.97309 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.01284 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.16597 7 1PY 0.00000 1.03702 8 1PZ 0.00000 0.00000 1.13260 9 3 C 1S 0.00000 0.00000 0.00000 1.03703 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02281 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 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1.14662 13 4 C 1S 0.00000 0.00000 1.10351 14 1PX 0.00000 0.00000 0.00000 0.99844 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03648 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.03648 17 5 C 1S 0.00000 1.10258 18 1PX 0.00000 0.00000 1.05395 19 1PY 0.00000 0.00000 0.00000 0.97491 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00720 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10839 22 1PX 0.00000 0.97604 23 1PY 0.00000 0.00000 1.04704 24 1PZ 0.00000 0.00000 0.00000 1.08348 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86284 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.81785 27 9 H 1S 0.00000 0.85559 28 10 H 1S 0.00000 0.00000 0.86101 29 11 H 1S 0.00000 0.00000 0.00000 0.86330 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85568 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.79553 32 14 H 1S 0.00000 0.86215 Gross orbital populations: 1 1 1 C 1S 1.07271 2 1PX 1.01591 3 1PY 1.04070 4 1PZ 0.97309 5 2 C 1S 1.01284 6 1PX 1.16597 7 1PY 1.03702 8 1PZ 1.13260 9 3 C 1S 1.03703 10 1PX 1.02281 11 1PY 1.04027 12 1PZ 1.14662 13 4 C 1S 1.10351 14 1PX 0.99844 15 1PY 1.03648 16 1PZ 1.03648 17 5 C 1S 1.10258 18 1PX 1.05395 19 1PY 0.97491 20 1PZ 1.00720 21 6 C 1S 1.10839 22 1PX 0.97604 23 1PY 1.04704 24 1PZ 1.08348 25 7 H 1S 0.86284 26 8 H 1S 0.81785 27 9 H 1S 0.85559 28 10 H 1S 0.86101 29 11 H 1S 0.86330 30 12 H 1S 0.85568 31 13 H 1S 0.79553 32 14 H 1S 0.86215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.102407 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.348416 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.246731 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174912 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138642 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.214949 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.862838 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.817854 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.855585 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861009 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863303 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855675 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.795529 0.000000 14 H 0.000000 0.862150 Mulliken charges: 1 1 C -0.102407 2 C -0.348416 3 C -0.246731 4 C -0.174912 5 C -0.138642 6 C -0.214949 7 H 0.137162 8 H 0.182146 9 H 0.144415 10 H 0.138991 11 H 0.136697 12 H 0.144325 13 H 0.204471 14 H 0.137850 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034756 2 C 0.038201 3 C 0.035533 4 C -0.035921 5 C -0.001945 6 C -0.070625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0496 Y= -0.4646 Z= 0.3483 Tot= 1.1995 N-N= 1.365220857871D+02 E-N=-2.324691698486D+02 KE=-1.994875398778D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186033 -1.180281 2 O -0.994589 -0.988013 3 O -0.967353 -0.971129 4 O -0.796569 -0.781459 5 O -0.769736 -0.750946 6 O -0.651066 -0.633944 7 O -0.636768 -0.619467 8 O -0.569997 -0.601893 9 O -0.548486 -0.462074 10 O -0.513436 -0.495740 11 O -0.492648 -0.484057 12 O -0.480518 -0.475462 13 O -0.430792 -0.410513 14 O -0.407115 -0.398090 15 O -0.397939 -0.399116 16 O -0.289872 -0.322192 17 V 0.008807 -0.269472 18 V 0.079661 -0.226443 19 V 0.139723 -0.190891 20 V 0.164216 -0.180310 21 V 0.185112 -0.146232 22 V 0.191605 -0.183362 23 V 0.201894 -0.199609 24 V 0.206955 -0.189954 25 V 0.214024 -0.225044 26 V 0.220265 -0.228033 27 V 0.223910 -0.208153 28 V 0.232128 -0.218012 29 V 0.236133 -0.197472 30 V 0.240023 -0.187751 31 V 0.248966 -0.196594 32 V 0.258894 -0.166195 Total kinetic energy from orbitals=-1.994875398778D+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 -0.452586824 0.068082305 0.023104174 2 6 0.299125878 -0.046510378 0.001142652 3 6 0.080684913 0.025963325 0.015867512 4 6 -0.097484877 0.090713369 -0.000493829 5 6 0.056880847 0.048891568 0.000006662 6 6 -0.000707321 -0.087928449 -0.000495541 7 1 -0.009666880 -0.001935366 0.000772882 8 1 0.027078835 -0.035038727 0.014585523 9 1 0.026412418 -0.000103160 0.023279973 10 1 -0.002987531 -0.004792109 0.000548586 11 1 0.002815195 -0.005341232 0.000150396 12 1 0.010537671 -0.003998460 -0.000586917 13 1 0.032995788 -0.047018046 -0.056029655 14 1 0.026901887 -0.000984641 -0.021852418 ------------------------------------------------------------------- Cartesian Forces: Max 0.452586824 RMS 0.091484983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.409388580 RMS 0.056340800 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01727 0.01818 0.02082 0.02152 0.02155 Eigenvalues --- 0.02988 0.03455 0.04580 0.04873 0.06400 Eigenvalues --- 0.07173 0.10600 0.10981 0.11739 0.13385 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22022 0.22446 0.33709 0.33718 0.33725 Eigenvalues --- 0.33726 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37542 0.38628 0.44456 0.44708 0.46438 Eigenvalues --- 0.91444 RFO step: Lambda=-2.33850102D-01 EMin= 1.72688599D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.05467679 RMS(Int)= 0.00140943 Iteration 2 RMS(Cart)= 0.00179534 RMS(Int)= 0.00028218 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00028218 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30547 0.40939 0.00000 0.21010 0.21027 2.51574 R2 2.72237 -0.06527 0.00000 -0.05638 -0.05661 2.66576 R3 2.07796 0.00651 0.00000 0.00671 0.00671 2.08468 R4 2.72217 0.11615 0.00000 0.11854 0.11895 2.84112 R5 2.02201 0.04030 0.00000 0.03916 0.03916 2.06117 R6 2.02201 0.06696 0.00000 0.06507 0.06507 2.08708 R7 2.63697 0.11208 0.00000 0.09095 0.09117 2.72815 R8 2.02201 0.03438 0.00000 0.03341 0.03341 2.05542 R9 2.02201 0.03353 0.00000 0.03259 0.03259 2.05460 R10 2.63584 -0.01666 0.00000 -0.02604 -0.02622 2.60961 R11 2.07809 -0.00564 0.00000 -0.00582 -0.00582 2.07227 R12 2.63643 0.06347 0.00000 0.04522 0.04480 2.68123 R13 2.07825 -0.00603 0.00000 -0.00622 -0.00622 2.07202 R14 2.07795 -0.01054 0.00000 -0.01087 -0.01087 2.06708 A1 2.14704 -0.01553 0.00000 0.00341 0.00327 2.15032 A2 2.09435 0.01546 0.00000 0.00980 0.00987 2.10421 A3 2.04180 0.00007 0.00000 -0.01321 -0.01314 2.02865 A4 2.14722 -0.06513 0.00000 -0.04738 -0.04656 2.10066 A5 1.91358 0.02473 0.00000 0.02003 0.01966 1.93323 A6 1.67780 0.01988 0.00000 0.03072 0.03127 1.70907 A7 1.88072 0.01627 0.00000 0.00564 0.00545 1.88617 A8 1.66786 0.01571 0.00000 0.02142 0.02220 1.69006 A9 2.18899 -0.02554 0.00000 -0.04120 -0.04146 2.14754 A10 2.04162 -0.02328 0.00000 -0.02343 -0.02275 2.01887 A11 1.89866 0.00885 0.00000 0.01020 0.01018 1.90884 A12 1.89875 0.00612 0.00000 0.00632 0.00606 1.90480 A13 1.87080 0.00746 0.00000 0.00786 0.00761 1.87841 A14 1.87080 0.00902 0.00000 0.01025 0.01016 1.88096 A15 1.87700 -0.00765 0.00000 -0.01105 -0.01102 1.86598 A16 2.09429 0.03539 0.00000 0.02011 0.02007 2.11436 A17 2.09407 -0.01750 0.00000 -0.00976 -0.00974 2.08433 A18 2.09483 -0.01789 0.00000 -0.01035 -0.01033 2.08450 A19 2.09448 0.04427 0.00000 0.02438 0.02368 2.11816 A20 2.09459 -0.02189 0.00000 -0.01183 -0.01148 2.08311 A21 2.09411 -0.02238 0.00000 -0.01255 -0.01221 2.08190 A22 2.04172 0.02427 0.00000 0.02289 0.02214 2.06386 A23 2.14721 -0.01629 0.00000 -0.01766 -0.01728 2.12993 A24 2.09426 -0.00798 0.00000 -0.00523 -0.00486 2.08940 D1 0.00056 0.00939 0.00000 0.01766 0.01748 0.01805 D2 2.23784 -0.00113 0.00000 0.00276 0.00270 2.24054 D3 -1.75740 -0.00812 0.00000 -0.01831 -0.01791 -1.77531 D4 -3.14112 0.00827 0.00000 0.01537 0.01511 -3.12601 D5 -0.90385 -0.00225 0.00000 0.00048 0.00033 -0.90351 D6 1.38410 -0.00924 0.00000 -0.02059 -0.02028 1.36382 D7 0.00025 -0.00415 0.00000 -0.00784 -0.00797 -0.00772 D8 3.14140 -0.00278 0.00000 -0.00542 -0.00551 3.13588 D9 -3.14125 -0.00306 0.00000 -0.00562 -0.00569 3.13624 D10 -0.00011 -0.00169 0.00000 -0.00320 -0.00324 -0.00334 D11 -0.00096 -0.00857 0.00000 -0.01605 -0.01565 -0.01662 D12 2.12066 -0.00809 0.00000 -0.01406 -0.01366 2.10700 D13 -2.12266 -0.00892 0.00000 -0.01809 -0.01776 -2.14043 D14 -2.25218 -0.00282 0.00000 -0.00818 -0.00821 -2.26039 D15 -0.13055 -0.00233 0.00000 -0.00619 -0.00622 -0.13677 D16 1.90931 -0.00316 0.00000 -0.01021 -0.01032 1.89899 D17 1.76230 0.01156 0.00000 0.02513 0.02505 1.78735 D18 -2.39926 0.01204 0.00000 0.02712 0.02704 -2.37222 D19 -0.35940 0.01121 0.00000 0.02309 0.02294 -0.33646 D20 0.00054 0.00267 0.00000 0.00486 0.00511 0.00564 D21 -3.14159 0.00163 0.00000 0.00269 0.00286 -3.13873 D22 -2.13558 0.00109 0.00000 0.00129 0.00140 -2.13418 D23 1.00548 0.00006 0.00000 -0.00087 -0.00085 1.00463 D24 2.13677 0.00189 0.00000 0.00522 0.00539 2.14216 D25 -1.00536 0.00086 0.00000 0.00306 0.00314 -1.00221 D26 0.00023 0.00198 0.00000 0.00377 0.00390 0.00413 D27 -3.14158 -0.00051 0.00000 -0.00096 -0.00098 3.14062 D28 -3.14083 0.00301 0.00000 0.00594 0.00615 -3.13468 D29 0.00054 0.00052 0.00000 0.00120 0.00127 0.00181 D30 -0.00064 -0.00169 0.00000 -0.00315 -0.00323 -0.00388 D31 3.14138 -0.00302 0.00000 -0.00549 -0.00563 3.13576 D32 3.14117 0.00079 0.00000 0.00159 0.00164 -3.14037 D33 0.00001 -0.00053 0.00000 -0.00075 -0.00075 -0.00074 Item Value Threshold Converged? Maximum Force 0.409389 0.000450 NO RMS Force 0.056341 0.000300 NO Maximum Displacement 0.227674 0.001800 NO RMS Displacement 0.055686 0.001200 NO Predicted change in Energy=-1.081715D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592727 0.357717 0.003216 2 6 0 0.737753 0.313040 -0.007204 3 6 0 1.540826 1.584016 0.001627 4 6 0 0.774959 2.807797 -0.000041 5 6 0 -0.605818 2.786218 -0.002555 6 6 0 -1.325228 1.563287 0.001405 7 1 0 -1.185177 -0.572822 0.011588 8 1 0 1.109462 -0.327580 0.793496 9 1 0 2.183224 1.598722 0.879214 10 1 0 1.298837 3.771161 0.003360 11 1 0 -1.158169 3.733397 -0.002844 12 1 0 -2.418980 1.577674 0.004820 13 1 0 0.873824 0.079060 -1.077957 14 1 0 2.193081 1.599558 -0.868101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331271 0.000000 3 C 2.460866 1.503457 0.000000 4 C 2.805971 2.495045 1.443674 0.000000 5 C 2.428543 2.814571 2.460363 1.380948 0.000000 6 C 1.410659 2.412277 2.866129 2.441228 1.418847 7 H 1.103163 2.117254 3.476082 3.907795 3.408667 8 H 1.997904 1.090725 2.113606 3.251489 3.643023 9 H 3.164392 2.127934 1.087682 2.053816 3.156963 10 H 3.902515 3.503359 2.200492 1.096599 2.144262 11 H 3.422715 3.910675 3.450279 2.143298 1.096467 12 H 2.196246 3.400648 3.959812 3.422641 2.179034 13 H 1.843192 1.104435 1.968575 2.935590 3.267191 14 H 3.172080 2.124677 1.087246 2.055344 3.160880 6 7 8 9 10 6 C 0.000000 7 H 2.140720 0.000000 8 H 3.182844 2.436574 0.000000 9 H 3.616772 4.100550 2.207023 0.000000 10 H 3.429348 5.004057 4.178499 2.503747 0.000000 11 H 2.176535 4.306328 4.718880 4.061990 2.457304 12 H 1.093852 2.479304 4.086796 4.684580 4.316660 13 H 2.864224 2.418996 1.929564 2.802575 3.870594 14 H 3.624341 4.111656 2.765681 1.747343 2.504990 11 12 13 14 11 H 0.000000 12 H 2.497368 0.000000 13 H 4.317296 3.776348 0.000000 14 H 4.066056 4.693993 2.023955 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759871 1.167758 -0.010614 2 6 0 0.569110 1.245295 -0.001644 3 6 0 1.403319 -0.005473 -0.009332 4 6 0 0.667912 -1.247791 -0.004967 5 6 0 -0.712973 -1.260314 -0.001054 6 6 0 -1.462371 -0.055530 -0.006169 7 1 0 -1.375130 2.083368 -0.019818 8 1 0 0.924084 1.893633 -0.803724 9 1 0 2.045008 -0.005697 -0.887561 10 1 0 1.215420 -2.197927 -0.007414 11 1 0 -1.241762 -2.220843 0.001280 12 1 0 -2.555437 -0.096929 -0.008427 13 1 0 0.700430 1.484255 1.068603 14 1 0 2.056627 -0.003528 0.859742 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684025 5.2398100 2.7216507 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.5143968810 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\retry mos\exercise2_diene_reoptimisationformos_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.834926 0.000270 -0.000930 -0.550361 Ang= 66.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.823489965845E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0042 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 -0.214443898 0.059444801 0.018262562 2 6 0.126108037 -0.014121283 -0.012755348 3 6 0.029860795 0.012216999 0.012888383 4 6 -0.064303321 0.040061054 -0.000453118 5 6 0.042888506 0.030821519 0.000255744 6 6 0.010698358 -0.064796336 -0.000218953 7 1 0.002078868 0.001088106 0.000335322 8 1 0.012558884 -0.018024116 -0.000049985 9 1 0.013358596 -0.000812886 0.011849045 10 1 -0.000158625 -0.005505034 0.000253681 11 1 0.000613080 -0.004298225 0.000007015 12 1 0.006559576 -0.001409888 -0.000541847 13 1 0.020372882 -0.033319455 -0.019058750 14 1 0.013808262 -0.001345254 -0.010773752 ------------------------------------------------------------------- Cartesian Forces: Max 0.214443898 RMS 0.044525973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.177353119 RMS 0.025500646 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.79D-02 DEPred=-1.08D-01 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2195D-01 Trust test= 9.05D-01 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01734 0.01820 0.02086 0.02152 0.02155 Eigenvalues --- 0.02977 0.03468 0.04656 0.05002 0.06410 Eigenvalues --- 0.07276 0.10448 0.10765 0.11466 0.13152 Eigenvalues --- 0.15991 0.16000 0.16000 0.16044 0.21981 Eigenvalues --- 0.22014 0.22300 0.33662 0.33711 0.33721 Eigenvalues --- 0.33742 0.36969 0.37230 0.37230 0.37275 Eigenvalues --- 0.37639 0.41250 0.44514 0.44800 0.47860 Eigenvalues --- 1.05069 RFO step: Lambda=-5.55881068D-02 EMin= 1.73442147D-02 Quartic linear search produced a step of 1.49611. Iteration 1 RMS(Cart)= 0.10611214 RMS(Int)= 0.01331288 Iteration 2 RMS(Cart)= 0.01177071 RMS(Int)= 0.00251949 Iteration 3 RMS(Cart)= 0.00020403 RMS(Int)= 0.00251092 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00251092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51574 0.17735 0.31459 -0.05370 0.26087 2.77661 R2 2.66576 -0.05284 -0.08469 -0.14509 -0.23076 2.43500 R3 2.08468 -0.00203 0.01005 -0.02799 -0.01795 2.06673 R4 2.84112 0.04756 0.17796 0.01633 0.19559 3.03671 R5 2.06117 0.01483 0.05859 -0.00462 0.05397 2.11514 R6 2.08708 0.02805 0.09736 0.01189 0.10924 2.19632 R7 2.72815 0.05058 0.13641 0.01852 0.15581 2.88396 R8 2.05542 0.01744 0.04999 0.02355 0.07354 2.12896 R9 2.05460 0.01688 0.04876 0.02224 0.07100 2.12559 R10 2.60961 -0.02503 -0.03924 -0.09172 -0.13126 2.47835 R11 2.07227 -0.00491 -0.00871 -0.01747 -0.02618 2.04609 R12 2.68123 0.03185 0.06703 0.02099 0.08682 2.76806 R13 2.07202 -0.00402 -0.00931 -0.01099 -0.02031 2.05171 R14 2.06708 -0.00658 -0.01626 -0.01640 -0.03267 2.03442 A1 2.15032 -0.00275 0.00490 0.04580 0.04747 2.19779 A2 2.10421 0.00015 0.01476 -0.06120 -0.04496 2.05925 A3 2.02865 0.00260 -0.01967 0.01537 -0.00277 2.02589 A4 2.10066 -0.03275 -0.06965 -0.04834 -0.11609 1.98457 A5 1.93323 0.01100 0.02941 -0.00812 0.01742 1.95066 A6 1.70907 0.01260 0.04678 0.14961 0.20071 1.90977 A7 1.88617 0.00870 0.00815 -0.02021 -0.01543 1.87074 A8 1.69006 0.01342 0.03321 0.13686 0.17683 1.86689 A9 2.14754 -0.01867 -0.06202 -0.21074 -0.27121 1.87633 A10 2.01887 -0.00916 -0.03403 -0.00200 -0.03463 1.98424 A11 1.90884 0.00358 0.01524 0.00105 0.01860 1.92744 A12 1.90480 0.00110 0.00906 -0.01334 -0.00654 1.89826 A13 1.87841 0.00346 0.01139 0.01476 0.02375 1.90217 A14 1.88096 0.00480 0.01519 0.02363 0.04057 1.92153 A15 1.86598 -0.00351 -0.01649 -0.02591 -0.04257 1.82341 A16 2.11436 0.01623 0.03002 0.00976 0.03863 2.15299 A17 2.08433 -0.01069 -0.01457 -0.03490 -0.04894 2.03538 A18 2.08450 -0.00554 -0.01546 0.02510 0.01006 2.09456 A19 2.11816 0.01554 0.03544 -0.03453 -0.00281 2.11536 A20 2.08311 -0.00608 -0.01718 0.03575 0.02003 2.10314 A21 2.08190 -0.00947 -0.01827 -0.00134 -0.01806 2.06384 A22 2.06386 0.01278 0.03312 0.02756 0.05661 2.12047 A23 2.12993 -0.00776 -0.02585 -0.01617 -0.04000 2.08993 A24 2.08940 -0.00503 -0.00727 -0.01141 -0.01674 2.07265 D1 0.01805 0.00701 0.02616 0.11743 0.14206 0.16011 D2 2.24054 0.00093 0.00405 0.03449 0.04048 2.28103 D3 -1.77531 -0.00793 -0.02679 -0.12685 -0.15061 -1.92592 D4 -3.12601 0.00604 0.02261 0.09983 0.11905 -3.00696 D5 -0.90351 -0.00004 0.00049 0.01689 0.01747 -0.88605 D6 1.36382 -0.00890 -0.03034 -0.14445 -0.17362 1.19020 D7 -0.00772 -0.00328 -0.01192 -0.05493 -0.07018 -0.07790 D8 3.13588 -0.00225 -0.00825 -0.04232 -0.05394 3.08194 D9 3.13624 -0.00235 -0.00852 -0.03793 -0.04750 3.08874 D10 -0.00334 -0.00132 -0.00484 -0.02533 -0.03126 -0.03460 D11 -0.01662 -0.00619 -0.02342 -0.10435 -0.12086 -0.13748 D12 2.10700 -0.00533 -0.02044 -0.08551 -0.10016 2.00684 D13 -2.14043 -0.00690 -0.02658 -0.12361 -0.14459 -2.28501 D14 -2.26039 -0.00204 -0.01228 -0.02938 -0.04191 -2.30230 D15 -0.13677 -0.00118 -0.00931 -0.01054 -0.02121 -0.15798 D16 1.89899 -0.00276 -0.01544 -0.04864 -0.06564 1.83335 D17 1.78735 0.00866 0.03748 0.14703 0.18541 1.97276 D18 -2.37222 0.00951 0.04046 0.16587 0.20611 -2.16611 D19 -0.33646 0.00794 0.03432 0.12778 0.16168 -0.17478 D20 0.00564 0.00242 0.00764 0.03434 0.04653 0.05217 D21 -3.13873 0.00158 0.00427 0.01804 0.02483 -3.11390 D22 -2.13418 0.00135 0.00210 0.02292 0.02822 -2.10595 D23 1.00463 0.00051 -0.00127 0.00661 0.00652 1.01116 D24 2.14216 0.00129 0.00807 0.03384 0.04475 2.18692 D25 -1.00221 0.00046 0.00470 0.01754 0.02305 -0.97916 D26 0.00413 0.00162 0.00583 0.02493 0.03194 0.03607 D27 3.14062 -0.00031 -0.00147 -0.00434 -0.00806 3.13256 D28 -3.13468 0.00247 0.00920 0.04133 0.05443 -3.08025 D29 0.00181 0.00054 0.00190 0.01206 0.01444 0.01625 D30 -0.00388 -0.00131 -0.00484 -0.02004 -0.02821 -0.03208 D31 3.13576 -0.00231 -0.00842 -0.03235 -0.04432 3.09144 D32 -3.14037 0.00061 0.00246 0.00911 0.01081 -3.12957 D33 -0.00074 -0.00040 -0.00112 -0.00320 -0.00531 -0.00605 Item Value Threshold Converged? Maximum Force 0.177353 0.000450 NO RMS Force 0.025501 0.000300 NO Maximum Displacement 0.577169 0.001800 NO RMS Displacement 0.112763 0.001200 NO Predicted change in Energy=-2.014133D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698916 0.428636 0.016334 2 6 0 0.755392 0.250473 -0.093862 3 6 0 1.583834 1.623959 0.003814 4 6 0 0.704960 2.871611 0.001390 5 6 0 -0.605760 2.830359 -0.016130 6 6 0 -1.325233 1.554712 0.010281 7 1 0 -1.321746 -0.467464 0.088395 8 1 0 1.151295 -0.431725 0.700283 9 1 0 2.226965 1.630456 0.928777 10 1 0 1.216289 3.825280 0.038779 11 1 0 -1.186122 3.747917 -0.008599 12 1 0 -2.401258 1.567576 0.041898 13 1 0 1.009467 -0.226365 -1.122880 14 1 0 2.316702 1.665820 -0.848456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469318 0.000000 3 C 2.576800 1.606960 0.000000 4 C 2.817662 2.623353 1.526126 0.000000 5 C 2.403749 2.917977 2.500025 1.311487 0.000000 6 C 1.288548 2.457821 2.909898 2.419915 1.464792 7 H 1.093667 2.205256 3.581006 3.906985 3.376271 8 H 2.152043 1.119286 2.213141 3.405832 3.773816 9 H 3.292067 2.261785 1.126595 2.171868 3.218221 10 H 3.899449 3.606835 2.232068 1.082746 2.076715 11 H 3.354940 4.001107 3.490560 2.084276 1.085721 12 H 2.048367 3.423102 3.985673 3.369086 2.195860 13 H 2.155320 1.162242 2.241213 3.309708 3.630072 14 H 3.372304 2.238371 1.124816 2.184921 3.254182 6 7 8 9 10 6 C 0.000000 7 H 2.023687 0.000000 8 H 3.248881 2.547866 0.000000 9 H 3.669807 4.207240 2.337064 0.000000 10 H 3.408170 4.987157 4.308585 2.575037 0.000000 11 H 2.197694 4.218678 4.841017 4.124497 2.404123 12 H 1.076566 2.304104 4.129323 4.712850 4.264256 13 H 3.147556 2.638157 1.840167 3.023142 4.219959 14 H 3.743456 4.320520 2.855952 1.779848 2.580961 11 12 13 14 11 H 0.000000 12 H 2.496597 0.000000 13 H 4.675164 4.025913 0.000000 14 H 4.160560 4.802242 2.316147 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013305 1.399810 -0.039821 2 6 0 1.288929 0.675868 0.047271 3 6 0 1.132555 -0.921219 -0.037476 4 6 0 -0.316659 -1.398195 -0.000974 5 6 0 -1.343469 -0.583056 0.033775 6 6 0 -1.160667 0.869760 -0.005299 7 1 0 0.046337 2.490095 -0.119155 8 1 0 1.996337 0.982415 -0.764150 9 1 0 1.624842 -1.315652 -0.970907 10 1 0 -0.475853 -2.468820 -0.028518 11 1 0 -2.356511 -0.973258 0.050404 12 1 0 -2.032475 1.501163 -0.021935 13 1 0 1.799325 0.913153 1.064129 14 1 0 1.714033 -1.386903 0.805277 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0503738 5.0096681 2.6038062 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6698700354 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\retry mos\exercise2_diene_reoptimisationformos_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.945614 0.003525 -0.005201 0.325231 Ang= 37.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.442287378352E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0022 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 0.019800729 -0.070864271 0.000193842 2 6 0.041943372 0.015471192 -0.012353297 3 6 -0.011047410 -0.009020202 -0.001827738 4 6 0.049378975 -0.015581834 0.000527191 5 6 -0.038252464 0.000902064 0.000991631 6 6 -0.032294350 0.070185306 -0.000873400 7 1 0.006040813 -0.009952763 -0.000607506 8 1 -0.003644055 0.003249173 -0.006839343 9 1 -0.009367759 -0.001796261 -0.007955553 10 1 0.007417867 0.000649095 -0.001049900 11 1 -0.005382849 0.000396729 -0.000787009 12 1 -0.009599135 0.007340993 0.000895013 13 1 -0.005826322 0.009042757 0.022817645 14 1 -0.009167412 -0.000021979 0.006868424 ------------------------------------------------------------------- Cartesian Forces: Max 0.070864271 RMS 0.021408384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085348077 RMS 0.013584437 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.81D-02 DEPred=-2.01D-02 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 8.27D-01 DXNew= 8.4853D-01 2.4807D+00 Trust test= 1.89D+00 RLast= 8.27D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01749 0.01825 0.02094 0.02153 0.02157 Eigenvalues --- 0.02961 0.03436 0.04728 0.05116 0.06427 Eigenvalues --- 0.06604 0.10213 0.10565 0.10778 0.12663 Eigenvalues --- 0.15773 0.15987 0.16009 0.16023 0.21481 Eigenvalues --- 0.21922 0.21969 0.33699 0.33713 0.33742 Eigenvalues --- 0.33787 0.37107 0.37230 0.37235 0.37408 Eigenvalues --- 0.39480 0.42992 0.44496 0.44989 0.53843 Eigenvalues --- 0.76094 RFO step: Lambda=-1.49337578D-02 EMin= 1.74881949D-02 Quartic linear search produced a step of -0.25843. Iteration 1 RMS(Cart)= 0.04248032 RMS(Int)= 0.00089814 Iteration 2 RMS(Cart)= 0.00087840 RMS(Int)= 0.00049799 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00049799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77661 0.01352 -0.06742 0.08372 0.01623 2.79284 R2 2.43500 0.08535 0.05964 0.09917 0.15906 2.59406 R3 2.06673 0.00467 0.00464 0.00487 0.00951 2.07624 R4 3.03671 -0.02851 -0.05055 -0.00887 -0.05980 2.97691 R5 2.11514 -0.00812 -0.01395 -0.00257 -0.01652 2.09863 R6 2.19632 -0.02519 -0.02823 -0.02138 -0.04961 2.14671 R7 2.88396 -0.01594 -0.04027 0.01077 -0.02972 2.85424 R8 2.12896 -0.01189 -0.01900 -0.00452 -0.02352 2.10543 R9 2.12559 -0.01118 -0.01835 -0.00380 -0.02215 2.10344 R10 2.47835 0.04516 0.03392 0.03638 0.07042 2.54877 R11 2.04609 0.00404 0.00677 0.00189 0.00866 2.05475 R12 2.76806 -0.00113 -0.02244 0.02494 0.00286 2.77092 R13 2.05171 0.00321 0.00525 0.00169 0.00693 2.05865 R14 2.03442 0.00971 0.00844 0.01221 0.02065 2.05507 A1 2.19779 -0.01140 -0.01227 -0.01660 -0.02829 2.16950 A2 2.05925 -0.00531 0.01162 -0.04514 -0.03377 2.02548 A3 2.02589 0.01672 0.00071 0.06170 0.06215 2.08804 A4 1.98457 0.00831 0.03000 -0.00772 0.02237 2.00695 A5 1.95066 -0.00344 -0.00450 -0.00386 -0.00782 1.94283 A6 1.90977 -0.00256 -0.05187 0.03444 -0.01729 1.89248 A7 1.87074 -0.00084 0.00399 0.00382 0.00851 1.87925 A8 1.86689 -0.00186 -0.04570 0.03804 -0.00793 1.85896 A9 1.87633 0.00011 0.07009 -0.06756 0.00135 1.87768 A10 1.98424 0.01544 0.00895 0.02012 0.02863 2.01287 A11 1.92744 -0.00617 -0.00481 -0.01315 -0.01839 1.90905 A12 1.89826 -0.00464 0.00169 -0.01210 -0.00981 1.88845 A13 1.90217 -0.00388 -0.00614 0.00198 -0.00344 1.89873 A14 1.92153 -0.00565 -0.01049 -0.00330 -0.01401 1.90752 A15 1.82341 0.00385 0.01100 0.00505 0.01595 1.83936 A16 2.15299 0.00441 -0.00998 0.01512 0.00533 2.15832 A17 2.03538 -0.00855 0.01265 -0.04199 -0.02943 2.00595 A18 2.09456 0.00415 -0.00260 0.02686 0.02420 2.11876 A19 2.11536 -0.00500 0.00073 -0.00823 -0.00663 2.10873 A20 2.10314 0.00698 -0.00518 0.02770 0.02215 2.12529 A21 2.06384 -0.00195 0.00467 -0.01936 -0.01508 2.04876 A22 2.12047 -0.01166 -0.01463 -0.00602 -0.01969 2.10077 A23 2.08993 0.01316 0.01034 0.03162 0.04149 2.13141 A24 2.07265 -0.00150 0.00433 -0.02566 -0.02179 2.05087 D1 0.16011 -0.00100 -0.03671 0.02010 -0.01662 0.14349 D2 2.28103 0.00141 -0.01046 0.01651 0.00537 2.28640 D3 -1.92592 -0.00227 0.03892 -0.04754 -0.00870 -1.93461 D4 -3.00696 -0.00025 -0.03077 0.01926 -0.01117 -3.01813 D5 -0.88605 0.00216 -0.00451 0.01567 0.01082 -0.87522 D6 1.19020 -0.00151 0.04487 -0.04837 -0.00324 1.18695 D7 -0.07790 0.00109 0.01814 -0.00475 0.01419 -0.06371 D8 3.08194 0.00131 0.01394 -0.00090 0.01384 3.09578 D9 3.08874 0.00062 0.01228 -0.00257 0.00983 3.09858 D10 -0.03460 0.00085 0.00808 0.00129 0.00949 -0.02511 D11 -0.13748 -0.00072 0.03123 -0.02558 0.00444 -0.13303 D12 2.00684 0.00071 0.02588 -0.01838 0.00641 2.01325 D13 -2.28501 -0.00062 0.03737 -0.02621 0.01026 -2.27475 D14 -2.30230 -0.00126 0.01083 -0.01829 -0.00734 -2.30964 D15 -0.15798 0.00016 0.00548 -0.01110 -0.00537 -0.16335 D16 1.83335 -0.00116 0.01696 -0.01892 -0.00152 1.83183 D17 1.97276 -0.00008 -0.04792 0.03929 -0.00911 1.96365 D18 -2.16611 0.00134 -0.05327 0.04649 -0.00714 -2.17325 D19 -0.17478 0.00002 -0.04178 0.03866 -0.00329 -0.17807 D20 0.05217 -0.00012 -0.01203 0.01701 0.00410 0.05627 D21 -3.11390 0.00055 -0.00642 0.01694 0.00997 -3.10393 D22 -2.10595 -0.00005 -0.00729 0.01842 0.01046 -2.09549 D23 1.01116 0.00061 -0.00169 0.01834 0.01634 1.02750 D24 2.18692 0.00056 -0.01157 0.01307 0.00088 2.18780 D25 -0.97916 0.00122 -0.00596 0.01300 0.00676 -0.97240 D26 0.03607 0.00019 -0.00825 0.00058 -0.00798 0.02809 D27 3.13256 0.00092 0.00208 0.00293 0.00562 3.13818 D28 -3.08025 -0.00033 -0.01407 0.00158 -0.01348 -3.09373 D29 0.01625 0.00040 -0.00373 0.00393 0.00011 0.01636 D30 -0.03208 0.00095 0.00729 -0.00582 0.00208 -0.03000 D31 3.09144 0.00089 0.01145 -0.00906 0.00307 3.09450 D32 -3.12957 0.00002 -0.00279 -0.00930 -0.01186 -3.14143 D33 -0.00605 -0.00005 0.00137 -0.01254 -0.01088 -0.01693 Item Value Threshold Converged? Maximum Force 0.085348 0.000450 NO RMS Force 0.013584 0.000300 NO Maximum Displacement 0.160650 0.001800 NO RMS Displacement 0.042400 0.001200 NO Predicted change in Energy=-1.284527D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693670 0.388341 0.013696 2 6 0 0.775086 0.258965 -0.087450 3 6 0 1.570513 1.615650 0.003748 4 6 0 0.720822 2.864377 0.000013 5 6 0 -0.627811 2.850949 -0.011933 6 6 0 -1.366771 1.584708 0.013097 7 1 0 -1.257944 -0.552477 0.073622 8 1 0 1.175395 -0.419815 0.695062 9 1 0 2.201152 1.613462 0.922231 10 1 0 1.277789 3.797858 0.026092 11 1 0 -1.210614 3.771335 -0.011143 12 1 0 -2.452452 1.637366 0.047310 13 1 0 1.026880 -0.195621 -1.097610 14 1 0 2.287491 1.656147 -0.846712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477908 0.000000 3 C 2.575444 1.575314 0.000000 4 C 2.851619 2.607444 1.510399 0.000000 5 C 2.463622 2.948254 2.521673 1.348753 0.000000 6 C 1.372720 2.520963 2.937462 2.448626 1.466306 7 H 1.098697 2.194902 3.564523 3.949155 3.462325 8 H 2.147273 1.110547 2.185670 3.387572 3.801222 9 H 3.272056 2.210832 1.114146 2.146310 3.225999 10 H 3.938478 3.576222 2.201866 1.087326 2.128237 11 H 3.422353 4.035538 3.518787 2.133810 1.089390 12 H 2.157431 3.512143 4.023259 3.402567 2.192170 13 H 2.129861 1.135990 2.188431 3.265278 3.632945 14 H 3.351859 2.194531 1.113094 2.152025 3.259355 6 7 8 9 10 6 C 0.000000 7 H 2.140809 0.000000 8 H 3.308443 2.514941 0.000000 9 H 3.682041 4.168546 2.288667 0.000000 10 H 3.448463 5.035634 4.271623 2.535202 0.000000 11 H 2.192330 4.324902 4.874167 4.143398 2.488823 12 H 1.087496 2.494584 4.220527 4.735197 4.310786 13 H 3.183207 2.592210 1.812730 2.954903 4.156145 14 H 3.754731 4.277283 2.814861 1.771563 2.523531 11 12 13 14 11 H 0.000000 12 H 2.469697 0.000000 13 H 4.682257 4.095905 0.000000 14 H 4.172401 4.823556 2.254138 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099681 1.424178 -0.034593 2 6 0 1.327088 0.604777 0.044581 3 6 0 1.094856 -0.951224 -0.036305 4 6 0 -0.349488 -1.391651 -0.001625 5 6 0 -1.391531 -0.535860 0.028418 6 6 0 -1.174340 0.913857 -0.006258 7 1 0 0.248351 2.510713 -0.101471 8 1 0 2.048377 0.879957 -0.753749 9 1 0 1.568884 -1.348096 -0.963188 10 1 0 -0.501002 -2.468199 -0.020749 11 1 0 -2.422304 -0.887739 0.049847 12 1 0 -2.053868 1.553177 -0.024907 13 1 0 1.828623 0.804813 1.044042 14 1 0 1.645350 -1.429095 0.804870 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0226792 4.8830815 2.5596427 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.0751249691 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\retry mos\exercise2_diene_reoptimisationformos_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 -0.000795 0.000670 0.019177 Ang= -2.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.344905880332E-01 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 1.0018 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 -0.030928691 0.026227207 0.001177611 2 6 0.020270752 0.014252200 -0.008886424 3 6 -0.009086288 -0.005299294 -0.000281628 4 6 -0.004510516 -0.007710956 0.000139048 5 6 0.006946310 -0.006150405 0.001123461 6 6 0.021689261 -0.024559309 -0.000023493 7 1 0.003508930 0.003777905 -0.000759911 8 1 -0.002346678 -0.000265636 -0.002732357 9 1 -0.003185624 -0.000201733 -0.002144482 10 1 0.000706850 -0.000377905 -0.000849508 11 1 0.000274465 -0.001591507 -0.000450170 12 1 0.002232698 -0.000699524 0.000308259 13 1 -0.003126698 0.001855366 0.011367690 14 1 -0.002444770 0.000743591 0.002011905 ------------------------------------------------------------------- Cartesian Forces: Max 0.030928691 RMS 0.009646197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037124795 RMS 0.005638694 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.74D-03 DEPred=-1.28D-02 R= 7.58D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 1.4270D+00 7.0644D-01 Trust test= 7.58D-01 RLast= 2.35D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01749 0.01814 0.02092 0.02150 0.02156 Eigenvalues --- 0.02940 0.03378 0.04654 0.05026 0.06416 Eigenvalues --- 0.06555 0.10394 0.10698 0.10899 0.12821 Eigenvalues --- 0.15639 0.15993 0.16005 0.16028 0.21186 Eigenvalues --- 0.21900 0.21979 0.33365 0.33704 0.33731 Eigenvalues --- 0.33798 0.34117 0.37138 0.37230 0.37311 Eigenvalues --- 0.37675 0.42685 0.44384 0.44868 0.75618 Eigenvalues --- 0.78554 RFO step: Lambda=-3.03645263D-03 EMin= 1.74897557D-02 Quartic linear search produced a step of -0.16918. Iteration 1 RMS(Cart)= 0.01395395 RMS(Int)= 0.00007808 Iteration 2 RMS(Cart)= 0.00006927 RMS(Int)= 0.00003198 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79284 0.00673 -0.00275 0.01268 0.00994 2.80278 R2 2.59406 -0.03712 -0.02691 -0.02339 -0.05031 2.54376 R3 2.07624 -0.00508 -0.00161 -0.00824 -0.00985 2.06639 R4 2.97691 -0.01682 0.01012 -0.05085 -0.04072 2.93619 R5 2.09863 -0.00261 0.00279 -0.00990 -0.00711 2.09152 R6 2.14671 -0.01154 0.00839 -0.04011 -0.03172 2.11499 R7 2.85424 -0.01213 0.00503 -0.02993 -0.02490 2.82934 R8 2.10543 -0.00357 0.00398 -0.01534 -0.01136 2.09407 R9 2.10344 -0.00308 0.00375 -0.01381 -0.01006 2.09338 R10 2.54877 -0.01053 -0.01191 0.00608 -0.00584 2.54293 R11 2.05475 0.00002 -0.00146 0.00319 0.00173 2.05647 R12 2.77092 -0.00664 -0.00048 -0.01196 -0.01246 2.75846 R13 2.05865 -0.00149 -0.00117 -0.00126 -0.00244 2.05621 R14 2.05507 -0.00225 -0.00349 0.00126 -0.00223 2.05284 A1 2.16950 -0.00117 0.00479 -0.01410 -0.00931 2.16019 A2 2.02548 -0.00054 0.00571 -0.01000 -0.00429 2.02119 A3 2.08804 0.00171 -0.01052 0.02412 0.01360 2.10164 A4 2.00695 0.00053 -0.00379 0.01344 0.00967 2.01661 A5 1.94283 -0.00155 0.00132 -0.01602 -0.01473 1.92810 A6 1.89248 -0.00098 0.00293 -0.00750 -0.00471 1.88777 A7 1.87925 0.00148 -0.00144 0.01013 0.00873 1.88798 A8 1.85896 0.00177 0.00134 0.00973 0.01102 1.86998 A9 1.87768 -0.00124 -0.00023 -0.01024 -0.01058 1.86709 A10 2.01287 -0.00162 -0.00484 0.00332 -0.00153 2.01134 A11 1.90905 0.00030 0.00311 -0.00570 -0.00261 1.90644 A12 1.88845 0.00077 0.00166 0.00218 0.00384 1.89229 A13 1.89873 0.00032 0.00058 -0.00207 -0.00150 1.89723 A14 1.90752 0.00002 0.00237 -0.00794 -0.00559 1.90192 A15 1.83936 0.00038 -0.00270 0.01102 0.00834 1.84770 A16 2.15832 -0.00181 -0.00090 -0.00527 -0.00618 2.15214 A17 2.00595 0.00010 0.00498 -0.00801 -0.00303 2.00292 A18 2.11876 0.00171 -0.00409 0.01335 0.00926 2.12802 A19 2.10873 0.00163 0.00112 0.00267 0.00378 2.11251 A20 2.12529 -0.00018 -0.00375 0.00667 0.00293 2.12822 A21 2.04876 -0.00145 0.00255 -0.00912 -0.00657 2.04219 A22 2.10077 0.00241 0.00333 -0.00015 0.00317 2.10394 A23 2.13141 -0.00182 -0.00702 0.00555 -0.00146 2.12995 A24 2.05087 -0.00059 0.00369 -0.00537 -0.00168 2.04919 D1 0.14349 0.00021 0.00281 -0.00267 0.00015 0.14364 D2 2.28640 0.00135 -0.00091 0.00829 0.00730 2.29369 D3 -1.93461 -0.00169 0.00147 -0.01830 -0.01679 -1.95141 D4 -3.01813 0.00017 0.00189 -0.00111 0.00081 -3.01732 D5 -0.87522 0.00131 -0.00183 0.00985 0.00796 -0.86726 D6 1.18695 -0.00173 0.00055 -0.01674 -0.01613 1.17082 D7 -0.06371 0.00027 -0.00240 0.00803 0.00565 -0.05807 D8 3.09578 0.00016 -0.00234 0.00583 0.00350 3.09928 D9 3.09858 0.00033 -0.00166 0.00680 0.00516 3.10374 D10 -0.02511 0.00023 -0.00160 0.00461 0.00302 -0.02210 D11 -0.13303 -0.00017 -0.00075 -0.00502 -0.00583 -0.13886 D12 2.01325 -0.00069 -0.00109 -0.00986 -0.01097 2.00228 D13 -2.27475 0.00033 -0.00174 0.00136 -0.00042 -2.27518 D14 -2.30964 0.00032 0.00124 -0.00153 -0.00030 -2.30994 D15 -0.16335 -0.00019 0.00091 -0.00636 -0.00545 -0.16880 D16 1.83183 0.00082 0.00026 0.00485 0.00511 1.83693 D17 1.96365 0.00018 0.00154 0.00067 0.00222 1.96586 D18 -2.17325 -0.00034 0.00121 -0.00417 -0.00293 -2.17618 D19 -0.17807 0.00068 0.00056 0.00705 0.00762 -0.17045 D20 0.05627 0.00037 -0.00069 0.00746 0.00672 0.06299 D21 -3.10393 0.00044 -0.00169 0.01199 0.01027 -3.09366 D22 -2.09549 0.00089 -0.00177 0.01422 0.01243 -2.08306 D23 1.02750 0.00095 -0.00276 0.01875 0.01598 1.04347 D24 2.18780 0.00026 -0.00015 0.00650 0.00634 2.19414 D25 -0.97240 0.00032 -0.00114 0.01102 0.00988 -0.96251 D26 0.02809 0.00003 0.00135 -0.00337 -0.00203 0.02606 D27 3.13818 0.00018 -0.00095 0.00485 0.00390 -3.14110 D28 -3.09373 -0.00002 0.00228 -0.00795 -0.00569 -3.09942 D29 0.01636 0.00014 -0.00002 0.00028 0.00025 0.01661 D30 -0.03000 -0.00013 -0.00035 -0.00336 -0.00369 -0.03369 D31 3.09450 -0.00004 -0.00052 -0.00116 -0.00165 3.09286 D32 -3.14143 -0.00030 0.00201 -0.01150 -0.00950 3.13226 D33 -0.01693 -0.00021 0.00184 -0.00930 -0.00746 -0.02438 Item Value Threshold Converged? Maximum Force 0.037125 0.000450 NO RMS Force 0.005639 0.000300 NO Maximum Displacement 0.039705 0.001800 NO RMS Displacement 0.013992 0.001200 NO Predicted change in Energy=-1.967343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699116 0.400245 0.012205 2 6 0 0.775576 0.279976 -0.090763 3 6 0 1.564869 1.615000 0.003635 4 6 0 0.725411 2.854743 -0.001482 5 6 0 -0.620091 2.836081 -0.010575 6 6 0 -1.355509 1.575451 0.016490 7 1 0 -1.250821 -0.542197 0.068180 8 1 0 1.163236 -0.405939 0.686550 9 1 0 2.183906 1.608819 0.922718 10 1 0 1.287926 3.786128 0.017614 11 1 0 -1.208437 3.751392 -0.014594 12 1 0 -2.439804 1.629749 0.054384 13 1 0 1.019829 -0.178249 -1.082222 14 1 0 2.278893 1.660047 -0.842116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483167 0.000000 3 C 2.569306 1.553764 0.000000 4 C 2.837961 2.576802 1.497224 0.000000 5 C 2.437224 2.913414 2.503056 1.345662 0.000000 6 C 1.346097 2.496253 2.920674 2.442773 1.459713 7 H 1.093485 2.192605 3.547643 3.930591 3.437555 8 H 2.138465 1.106786 2.170685 3.361120 3.765227 9 H 3.255994 2.185488 1.108133 2.129244 3.199938 10 H 3.925884 3.545045 2.188765 1.088240 2.131645 11 H 3.389736 3.999104 3.500819 2.131647 1.088100 12 H 2.131537 3.490218 4.005022 3.394454 2.184219 13 H 2.118301 1.119206 2.166078 3.233221 3.594989 14 H 3.344474 2.174647 1.107770 2.132433 3.237070 6 7 8 9 10 6 C 0.000000 7 H 2.120864 0.000000 8 H 3.273983 2.495720 0.000000 9 H 3.653741 4.141793 2.270857 0.000000 10 H 3.445990 5.018186 4.246934 2.522433 0.000000 11 H 2.181128 4.294597 4.837338 4.120335 2.496812 12 H 1.086315 2.476131 4.186354 4.704587 4.306657 13 H 3.150375 2.571329 1.789123 2.927195 4.122838 14 H 3.735404 4.258802 2.801751 1.768130 2.498274 11 12 13 14 11 H 0.000000 12 H 2.454057 0.000000 13 H 4.641883 4.065684 0.000000 14 H 4.149697 4.803200 2.241032 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192454 1.408695 -0.032154 2 6 0 1.172661 0.834278 0.047145 3 6 0 1.253592 -0.715039 -0.037993 4 6 0 -0.063457 -1.426163 -0.001091 5 6 0 -1.247556 -0.787495 0.027565 6 6 0 -1.317568 0.670094 -0.008364 7 1 0 -0.247213 2.499014 -0.094718 8 1 0 1.817532 1.257763 -0.746441 9 1 0 1.786605 -1.002234 -0.966095 10 1 0 0.004470 -2.512205 -0.013912 11 1 0 -2.192071 -1.327053 0.054586 12 1 0 -2.304753 1.122976 -0.029397 13 1 0 1.621111 1.134646 1.027601 14 1 0 1.883006 -1.079128 0.797730 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0739210 4.9739480 2.5965597 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6578375161 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\retry mos\exercise2_diene_reoptimisationformos_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995163 -0.000356 -0.000095 -0.098234 Ang= -11.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.321774277116E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0016 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 -0.013635505 0.002215833 0.001009225 2 6 0.012475350 0.005058745 -0.004765647 3 6 -0.003388697 -0.003724858 0.000253051 4 6 -0.005217518 0.000449455 0.000110002 5 6 0.005074224 0.001717668 0.000704897 6 6 0.003801408 -0.004266606 0.000137128 7 1 0.002085329 0.000543438 -0.000552827 8 1 -0.000862341 -0.001891675 -0.000249231 9 1 0.000287758 0.000129876 0.000877940 10 1 -0.000291399 0.000302545 -0.000706549 11 1 0.000151118 -0.000141713 -0.000290020 12 1 -0.000280882 0.000360975 0.000362384 13 1 -0.001223963 -0.001350202 0.003536629 14 1 0.001025119 0.000596519 -0.000426981 ------------------------------------------------------------------- Cartesian Forces: Max 0.013635505 RMS 0.003583309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007883422 RMS 0.001493997 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -2.31D-03 DEPred=-1.97D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 9.85D-02 DXNew= 1.4270D+00 2.9550D-01 Trust test= 1.18D+00 RLast= 9.85D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01742 0.01814 0.02091 0.02137 0.02156 Eigenvalues --- 0.02932 0.03368 0.04651 0.04912 0.06356 Eigenvalues --- 0.06536 0.10030 0.10398 0.10765 0.12854 Eigenvalues --- 0.15354 0.15996 0.15997 0.16025 0.21529 Eigenvalues --- 0.21813 0.22005 0.32309 0.33702 0.33728 Eigenvalues --- 0.33785 0.34371 0.37230 0.37282 0.37601 Eigenvalues --- 0.37995 0.42653 0.44793 0.49064 0.66034 Eigenvalues --- 0.77789 RFO step: Lambda=-5.54741608D-04 EMin= 1.74233541D-02 Quartic linear search produced a step of 0.19343. Iteration 1 RMS(Cart)= 0.00976982 RMS(Int)= 0.00010781 Iteration 2 RMS(Cart)= 0.00010016 RMS(Int)= 0.00004606 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80278 0.00788 0.00192 0.01665 0.01857 2.82134 R2 2.54376 -0.00413 -0.00973 0.00072 -0.00900 2.53475 R3 2.06639 -0.00155 -0.00191 -0.00424 -0.00614 2.06024 R4 2.93619 -0.00288 -0.00788 -0.00555 -0.01343 2.92275 R5 2.09152 0.00070 -0.00137 0.00272 0.00134 2.09287 R6 2.11499 -0.00285 -0.00613 -0.00838 -0.01451 2.10048 R7 2.82934 0.00116 -0.00482 0.00533 0.00051 2.82985 R8 2.09407 0.00089 -0.00220 0.00343 0.00123 2.09530 R9 2.09338 0.00101 -0.00195 0.00379 0.00184 2.09522 R10 2.54293 -0.00507 -0.00113 -0.01042 -0.01154 2.53139 R11 2.05647 0.00010 0.00033 0.00038 0.00071 2.05719 R12 2.75846 0.00115 -0.00241 0.00561 0.00321 2.76167 R13 2.05621 -0.00020 -0.00047 -0.00038 -0.00085 2.05536 R14 2.05284 0.00031 -0.00043 0.00232 0.00189 2.05473 A1 2.16019 -0.00138 -0.00180 -0.00500 -0.00681 2.15337 A2 2.02119 -0.00091 -0.00083 -0.01254 -0.01336 2.00783 A3 2.10164 0.00229 0.00263 0.01758 0.02022 2.12186 A4 2.01661 -0.00112 0.00187 -0.00372 -0.00189 2.01473 A5 1.92810 -0.00086 -0.00285 -0.01298 -0.01582 1.91228 A6 1.88777 -0.00041 -0.00091 -0.00045 -0.00152 1.88625 A7 1.88798 0.00169 0.00169 0.01297 0.01464 1.90263 A8 1.86998 0.00200 0.00213 0.02181 0.02389 1.89387 A9 1.86709 -0.00129 -0.00205 -0.01817 -0.02048 1.84661 A10 2.01134 0.00048 -0.00030 0.00390 0.00356 2.01491 A11 1.90644 0.00013 -0.00051 0.00134 0.00086 1.90730 A12 1.89229 0.00014 0.00074 0.00215 0.00289 1.89518 A13 1.89723 -0.00036 -0.00029 -0.00200 -0.00230 1.89493 A14 1.90192 -0.00038 -0.00108 -0.00334 -0.00440 1.89753 A15 1.84770 -0.00006 0.00161 -0.00260 -0.00100 1.84669 A16 2.15214 0.00060 -0.00119 0.00142 0.00019 2.15234 A17 2.00292 0.00013 -0.00059 0.00046 -0.00011 2.00281 A18 2.12802 -0.00073 0.00179 -0.00185 -0.00005 2.12797 A19 2.11251 0.00039 0.00073 -0.00216 -0.00145 2.11106 A20 2.12822 -0.00025 0.00057 0.00207 0.00263 2.13085 A21 2.04219 -0.00014 -0.00127 0.00022 -0.00105 2.04114 A22 2.10394 0.00099 0.00061 0.00468 0.00529 2.10923 A23 2.12995 -0.00014 -0.00028 0.00248 0.00220 2.13215 A24 2.04919 -0.00085 -0.00032 -0.00716 -0.00748 2.04171 D1 0.14364 0.00004 0.00003 -0.00025 -0.00022 0.14342 D2 2.29369 0.00076 0.00141 0.00377 0.00514 2.29883 D3 -1.95141 -0.00150 -0.00325 -0.02557 -0.02870 -1.98011 D4 -3.01732 0.00011 0.00016 0.00253 0.00265 -3.01466 D5 -0.86726 0.00083 0.00154 0.00655 0.00801 -0.85925 D6 1.17082 -0.00144 -0.00312 -0.02279 -0.02583 1.14499 D7 -0.05807 0.00017 0.00109 0.00963 0.01072 -0.04734 D8 3.09928 0.00016 0.00068 0.00932 0.00999 3.10928 D9 3.10374 0.00013 0.00100 0.00706 0.00805 3.11179 D10 -0.02210 0.00013 0.00058 0.00675 0.00732 -0.01478 D11 -0.13886 -0.00029 -0.00113 -0.01149 -0.01262 -0.15149 D12 2.00228 -0.00032 -0.00212 -0.01028 -0.01242 1.98986 D13 -2.27518 -0.00024 -0.00008 -0.01149 -0.01159 -2.28676 D14 -2.30994 0.00030 -0.00006 -0.00204 -0.00203 -2.31197 D15 -0.16880 0.00028 -0.00105 -0.00082 -0.00183 -0.17063 D16 1.83693 0.00036 0.00099 -0.00204 -0.00100 1.83593 D17 1.96586 -0.00005 0.00043 0.00164 0.00208 1.96794 D18 -2.17618 -0.00007 -0.00057 0.00285 0.00228 -2.17390 D19 -0.17045 0.00001 0.00147 0.00164 0.00311 -0.16734 D20 0.06299 0.00042 0.00130 0.01471 0.01604 0.07903 D21 -3.09366 0.00044 0.00199 0.01678 0.01878 -3.07488 D22 -2.08306 0.00018 0.00240 0.01174 0.01418 -2.06888 D23 1.04347 0.00021 0.00309 0.01381 0.01692 1.06039 D24 2.19414 0.00064 0.00123 0.01767 0.01891 2.21306 D25 -0.96251 0.00067 0.00191 0.01975 0.02166 -0.94086 D26 0.02606 -0.00001 -0.00039 -0.00539 -0.00579 0.02027 D27 -3.14110 0.00007 0.00075 0.00039 0.00114 -3.13997 D28 -3.09942 -0.00004 -0.00110 -0.00763 -0.00872 -3.10814 D29 0.01661 0.00004 0.00005 -0.00185 -0.00180 0.01481 D30 -0.03369 -0.00014 -0.00071 -0.00702 -0.00777 -0.04145 D31 3.09286 -0.00013 -0.00032 -0.00665 -0.00699 3.08586 D32 3.13226 -0.00021 -0.00184 -0.01256 -0.01440 3.11786 D33 -0.02438 -0.00021 -0.00144 -0.01218 -0.01362 -0.03801 Item Value Threshold Converged? Maximum Force 0.007883 0.000450 NO RMS Force 0.001494 0.000300 NO Maximum Displacement 0.031924 0.001800 NO RMS Displacement 0.009774 0.001200 NO Predicted change in Energy=-3.639064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703740 0.401255 0.008450 2 6 0 0.780826 0.284091 -0.098120 3 6 0 1.561396 1.615269 0.005888 4 6 0 0.722405 2.855617 -0.004770 5 6 0 -0.617026 2.837951 -0.008784 6 6 0 -1.352228 1.575326 0.022571 7 1 0 -1.239016 -0.547176 0.059148 8 1 0 1.154242 -0.414536 0.675850 9 1 0 2.172316 1.610117 0.931174 10 1 0 1.285800 3.787075 0.003087 11 1 0 -1.206899 3.751707 -0.018048 12 1 0 -2.436698 1.637018 0.071277 13 1 0 1.020121 -0.189942 -1.074603 14 1 0 2.284371 1.667471 -0.833097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492991 0.000000 3 C 2.569957 1.546655 0.000000 4 C 2.838655 2.573883 1.497492 0.000000 5 C 2.438300 2.912761 2.498138 1.339554 0.000000 6 C 1.341335 2.496352 2.913946 2.438031 1.461413 7 H 1.090234 2.189864 3.538547 3.928137 3.442466 8 H 2.136126 1.107497 2.175944 3.368031 3.766270 9 H 3.253377 2.180375 1.108784 2.128263 3.189283 10 H 3.927095 3.540641 2.189224 1.088618 2.126434 11 H 3.388127 3.997728 3.496913 2.127291 1.087652 12 H 2.129366 3.494506 3.998688 3.386842 2.181710 13 H 2.119957 1.111525 2.172379 3.241699 3.603382 14 H 3.352657 2.171308 1.108744 2.130153 3.235370 6 7 8 9 10 6 C 0.000000 7 H 2.125833 0.000000 8 H 3.266300 2.474995 0.000000 9 H 3.639942 4.129350 2.280545 0.000000 10 H 3.442587 5.016330 4.257165 2.527133 0.000000 11 H 2.181606 4.299696 4.838808 4.111755 2.493039 12 H 1.087315 2.491042 4.179621 4.688620 4.299347 13 H 3.154046 2.552784 1.769891 2.931025 4.129003 14 H 3.737045 4.256174 2.808713 1.768756 2.487784 11 12 13 14 11 H 0.000000 12 H 2.447917 0.000000 13 H 4.648928 4.074362 0.000000 14 H 4.146964 4.807007 2.259787 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117556 1.419570 -0.028567 2 6 0 1.220495 0.762127 0.051487 3 6 0 1.208861 -0.781585 -0.043174 4 6 0 -0.145546 -1.418781 0.002046 5 6 0 -1.287480 -0.718980 0.027899 6 6 0 -1.274957 0.741825 -0.012372 7 1 0 -0.094178 2.508027 -0.086234 8 1 0 1.880705 1.167172 -0.740100 9 1 0 1.715456 -1.094863 -0.978386 10 1 0 -0.137421 -2.507368 0.000428 11 1 0 -2.260992 -1.202806 0.062158 12 1 0 -2.239529 1.242795 -0.042114 13 1 0 1.690503 1.053013 1.015834 14 1 0 1.822559 -1.191020 0.784503 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0777511 4.9831025 2.5994735 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7144153987 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\retry mos\exercise2_diene_reoptimisationformos_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999608 -0.000204 -0.000439 0.027995 Ang= -3.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.317449748173E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0016 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 -0.004254763 -0.000949785 0.000313234 2 6 0.004384788 0.002204390 -0.001141478 3 6 -0.000862479 -0.002392120 -0.000173667 4 6 0.001800845 0.000992097 0.000066229 5 6 -0.002055590 0.000654091 0.000410037 6 6 -0.000163052 -0.000067662 0.000351765 7 1 0.000356661 0.000234651 -0.000388792 8 1 0.000015262 -0.000720368 0.000615455 9 1 0.000314490 0.000132246 0.000824458 10 1 0.000039147 0.000278958 -0.000518279 11 1 -0.000232831 0.000120590 -0.000157574 12 1 -0.000195314 0.000055491 0.000206761 13 1 -0.000153322 -0.000871117 -0.000133480 14 1 0.001006158 0.000328537 -0.000274669 ------------------------------------------------------------------- Cartesian Forces: Max 0.004384788 RMS 0.001241592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003929791 RMS 0.000662620 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -4.32D-04 DEPred=-3.64D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 9.05D-02 DXNew= 1.4270D+00 2.7146D-01 Trust test= 1.19D+00 RLast= 9.05D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01622 0.01811 0.02035 0.02100 0.02156 Eigenvalues --- 0.02850 0.03329 0.04474 0.04806 0.06308 Eigenvalues --- 0.06480 0.09223 0.10474 0.10813 0.12873 Eigenvalues --- 0.15305 0.15981 0.16023 0.16046 0.21544 Eigenvalues --- 0.21793 0.21989 0.31974 0.33714 0.33728 Eigenvalues --- 0.33783 0.34679 0.37230 0.37288 0.37788 Eigenvalues --- 0.38674 0.44753 0.45010 0.49579 0.65507 Eigenvalues --- 0.82374 RFO step: Lambda=-1.10847375D-04 EMin= 1.62170047D-02 Quartic linear search produced a step of 0.30793. Iteration 1 RMS(Cart)= 0.00836959 RMS(Int)= 0.00005027 Iteration 2 RMS(Cart)= 0.00005070 RMS(Int)= 0.00002506 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82134 0.00393 0.00572 0.00561 0.01133 2.83267 R2 2.53475 0.00058 -0.00277 -0.00017 -0.00293 2.53182 R3 2.06024 -0.00040 -0.00189 -0.00153 -0.00343 2.05682 R4 2.92275 -0.00060 -0.00414 -0.00309 -0.00723 2.91553 R5 2.09287 0.00089 0.00041 0.00223 0.00264 2.09550 R6 2.10048 0.00046 -0.00447 0.00098 -0.00349 2.09698 R7 2.82985 0.00159 0.00016 0.00273 0.00288 2.83273 R8 2.09530 0.00086 0.00038 0.00202 0.00240 2.09769 R9 2.09522 0.00088 0.00057 0.00209 0.00266 2.09788 R10 2.53139 0.00261 -0.00355 0.00814 0.00459 2.53598 R11 2.05719 0.00026 0.00022 0.00087 0.00109 2.05828 R12 2.76167 0.00072 0.00099 0.00134 0.00233 2.76400 R13 2.05536 0.00023 -0.00026 0.00072 0.00046 2.05583 R14 2.05473 0.00021 0.00058 0.00039 0.00097 2.05570 A1 2.15337 -0.00024 -0.00210 -0.00037 -0.00249 2.15088 A2 2.00783 -0.00010 -0.00411 -0.00116 -0.00526 2.00257 A3 2.12186 0.00034 0.00623 0.00155 0.00779 2.12965 A4 2.01473 0.00018 -0.00058 0.00158 0.00096 2.01568 A5 1.91228 -0.00041 -0.00487 -0.00455 -0.00940 1.90288 A6 1.88625 -0.00023 -0.00047 0.00020 -0.00035 1.88589 A7 1.90263 0.00019 0.00451 0.00071 0.00522 1.90784 A8 1.89387 0.00043 0.00736 0.00424 0.01157 1.90544 A9 1.84661 -0.00020 -0.00631 -0.00247 -0.00890 1.83771 A10 2.01491 0.00003 0.00110 -0.00055 0.00050 2.01541 A11 1.90730 0.00017 0.00027 0.00123 0.00152 1.90882 A12 1.89518 0.00019 0.00089 0.00254 0.00343 1.89861 A13 1.89493 -0.00018 -0.00071 -0.00150 -0.00221 1.89272 A14 1.89753 -0.00009 -0.00135 -0.00035 -0.00169 1.89584 A15 1.84669 -0.00014 -0.00031 -0.00148 -0.00180 1.84489 A16 2.15234 0.00003 0.00006 -0.00077 -0.00075 2.15158 A17 2.00281 0.00010 -0.00003 -0.00010 -0.00012 2.00269 A18 2.12797 -0.00014 -0.00001 0.00088 0.00088 2.12886 A19 2.11106 -0.00007 -0.00045 -0.00075 -0.00123 2.10983 A20 2.13085 0.00017 0.00081 0.00217 0.00299 2.13384 A21 2.04114 -0.00009 -0.00032 -0.00136 -0.00168 2.03946 A22 2.10923 0.00006 0.00163 0.00024 0.00185 2.11108 A23 2.13215 0.00001 0.00068 0.00011 0.00079 2.13294 A24 2.04171 -0.00007 -0.00230 -0.00030 -0.00259 2.03912 D1 0.14342 -0.00003 -0.00007 -0.00298 -0.00304 0.14038 D2 2.29883 0.00003 0.00158 -0.00451 -0.00295 2.29588 D3 -1.98011 -0.00054 -0.00884 -0.00971 -0.01849 -1.99859 D4 -3.01466 0.00002 0.00082 -0.00130 -0.00050 -3.01516 D5 -0.85925 0.00008 0.00247 -0.00284 -0.00041 -0.85966 D6 1.14499 -0.00049 -0.00795 -0.00803 -0.01595 1.12905 D7 -0.04734 0.00023 0.00330 0.01072 0.01403 -0.03332 D8 3.10928 0.00014 0.00308 0.00637 0.00944 3.11872 D9 3.11179 0.00018 0.00248 0.00896 0.01143 3.12322 D10 -0.01478 0.00009 0.00225 0.00461 0.00685 -0.00793 D11 -0.15149 -0.00015 -0.00389 -0.00774 -0.01163 -0.16311 D12 1.98986 -0.00023 -0.00382 -0.00914 -0.01298 1.97688 D13 -2.28676 -0.00020 -0.00357 -0.00886 -0.01244 -2.29920 D14 -2.31197 0.00011 -0.00063 -0.00343 -0.00402 -2.31600 D15 -0.17063 0.00003 -0.00056 -0.00484 -0.00538 -0.17600 D16 1.83593 0.00006 -0.00031 -0.00455 -0.00483 1.83110 D17 1.96794 0.00001 0.00064 -0.00316 -0.00251 1.96543 D18 -2.17390 -0.00007 0.00070 -0.00457 -0.00386 -2.17776 D19 -0.16734 -0.00004 0.00096 -0.00428 -0.00332 -0.17066 D20 0.07903 0.00025 0.00494 0.01200 0.01695 0.09598 D21 -3.07488 0.00026 0.00578 0.01267 0.01846 -3.05642 D22 -2.06888 0.00014 0.00437 0.01195 0.01633 -2.05255 D23 1.06039 0.00015 0.00521 0.01262 0.01784 1.07823 D24 2.21306 0.00045 0.00582 0.01466 0.02049 2.23354 D25 -0.94086 0.00046 0.00667 0.01534 0.02200 -0.91886 D26 0.02027 -0.00008 -0.00178 -0.00526 -0.00704 0.01323 D27 -3.13997 0.00001 0.00035 -0.00105 -0.00070 -3.14067 D28 -3.10814 -0.00009 -0.00268 -0.00597 -0.00865 -3.11679 D29 0.01481 0.00000 -0.00055 -0.00176 -0.00231 0.01250 D30 -0.04145 -0.00010 -0.00239 -0.00649 -0.00890 -0.05035 D31 3.08586 -0.00001 -0.00215 -0.00236 -0.00453 3.08133 D32 3.11786 -0.00018 -0.00443 -0.01053 -0.01496 3.10290 D33 -0.03801 -0.00010 -0.00420 -0.00640 -0.01059 -0.04860 Item Value Threshold Converged? Maximum Force 0.003930 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.032343 0.001800 NO RMS Displacement 0.008372 0.001200 NO Predicted change in Energy=-8.110504D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706920 0.401795 0.005003 2 6 0 0.783712 0.286843 -0.103445 3 6 0 1.561913 1.614322 0.008470 4 6 0 0.723368 2.856731 -0.009283 5 6 0 -0.618500 2.839492 -0.006927 6 6 0 -1.353041 1.575212 0.030222 7 1 0 -1.235080 -0.548883 0.048820 8 1 0 1.149106 -0.418772 0.670014 9 1 0 2.164258 1.610440 0.940876 10 1 0 1.288217 3.788002 -0.013757 11 1 0 -1.210970 3.751800 -0.020851 12 1 0 -2.437447 1.638878 0.088392 13 1 0 1.021772 -0.194422 -1.074574 14 1 0 2.295480 1.669805 -0.822938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498986 0.000000 3 C 2.572516 1.542830 0.000000 4 C 2.841238 2.572321 1.499017 0.000000 5 C 2.439329 2.914024 2.501096 1.341980 0.000000 6 C 1.339782 2.498695 2.915297 2.440353 1.462646 7 H 1.088422 2.190238 3.536136 3.929007 3.444469 8 H 2.135510 1.108893 2.177504 3.372183 3.768152 9 H 3.252744 2.179087 1.110052 2.128898 3.186321 10 H 3.930308 3.538458 2.190956 1.089193 2.129621 11 H 3.387811 3.998938 3.501221 2.131418 1.087897 12 H 2.128861 3.498666 4.000233 3.388724 2.181542 13 H 2.123520 1.109676 2.176303 3.245524 3.610402 14 H 3.362698 2.171565 1.110152 2.131283 3.244275 6 7 8 9 10 6 C 0.000000 7 H 2.127450 0.000000 8 H 3.262828 2.467216 0.000000 9 H 3.633445 4.124795 2.285082 0.000000 10 H 3.445956 5.017919 4.264252 2.533880 0.000000 11 H 2.181817 4.301315 4.841583 4.111265 2.499458 12 H 1.087829 2.496708 4.175592 4.680088 4.302294 13 H 3.160999 2.545788 1.763558 2.936808 4.129894 14 H 3.748137 4.259975 2.811624 1.769685 2.481152 11 12 13 14 11 H 0.000000 12 H 2.445530 0.000000 13 H 4.654904 4.084075 0.000000 14 H 4.156108 4.819966 2.271782 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139149 1.419439 -0.024391 2 6 0 1.211924 0.774992 0.054653 3 6 0 1.220364 -0.764360 -0.048547 4 6 0 -0.125777 -1.421604 0.006103 5 6 0 -1.279400 -0.736344 0.028096 6 6 0 -1.285242 0.725582 -0.017428 7 1 0 -0.122990 2.506566 -0.074944 8 1 0 1.861701 1.199203 -0.737481 9 1 0 1.721088 -1.067326 -0.991788 10 1 0 -0.101436 -2.510477 0.016316 11 1 0 -2.247695 -1.230586 0.068686 12 1 0 -2.257647 1.211816 -0.054559 13 1 0 1.682243 1.078616 1.012773 14 1 0 1.848411 -1.174045 0.770082 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0745987 4.9736685 2.5961859 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6637677778 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\retry mos\exercise2_diene_reoptimisationformos_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000227 -0.000391 -0.006685 Ang= -0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.316519165729E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 1.0016 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 0.000573730 -0.001568305 -0.000015773 2 6 0.000187962 0.000215327 0.000279855 3 6 -0.000201118 -0.000538486 -0.000374595 4 6 -0.000950619 0.000543279 -0.000031346 5 6 0.000815363 -0.000134204 0.000336525 6 6 -0.000797154 0.001828974 0.000225880 7 1 -0.000304573 -0.000091534 -0.000224600 8 1 0.000246435 0.000017942 0.000582045 9 1 -0.000010293 0.000095522 0.000416117 10 1 -0.000340068 -0.000122267 -0.000354531 11 1 0.000238552 -0.000040313 -0.000057669 12 1 -0.000044131 -0.000035341 0.000108154 13 1 0.000079183 -0.000276627 -0.001046494 14 1 0.000506732 0.000106035 0.000156432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001828974 RMS 0.000534178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001766985 RMS 0.000331368 Search for a local minimum. Step number 7 out of a maximum of 81 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 3 4 5 6 7 DE= -9.31D-05 DEPred=-8.11D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.12D-02 DXNew= 1.4270D+00 2.1350D-01 Trust test= 1.15D+00 RLast= 7.12D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01113 0.01812 0.01980 0.02108 0.02157 Eigenvalues --- 0.02814 0.03306 0.04418 0.04882 0.06415 Eigenvalues --- 0.06523 0.10006 0.10736 0.11016 0.12885 Eigenvalues --- 0.15860 0.16001 0.16052 0.16084 0.21445 Eigenvalues --- 0.21900 0.22005 0.32525 0.33718 0.33774 Eigenvalues --- 0.33863 0.34622 0.37232 0.37309 0.37965 Eigenvalues --- 0.38057 0.44619 0.45943 0.53691 0.68056 Eigenvalues --- 0.76094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.39941222D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18051 -0.18051 Iteration 1 RMS(Cart)= 0.00645717 RMS(Int)= 0.00002434 Iteration 2 RMS(Cart)= 0.00002843 RMS(Int)= 0.00000810 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83267 0.00053 0.00204 0.00196 0.00401 2.83668 R2 2.53182 0.00177 -0.00053 0.00271 0.00218 2.53400 R3 2.05682 0.00022 -0.00062 0.00002 -0.00060 2.05622 R4 2.91553 0.00013 -0.00130 -0.00142 -0.00272 2.91280 R5 2.09550 0.00048 0.00048 0.00135 0.00182 2.09733 R6 2.09698 0.00105 -0.00063 0.00180 0.00117 2.09815 R7 2.83273 0.00055 0.00052 0.00061 0.00113 2.83386 R8 2.09769 0.00034 0.00043 0.00092 0.00135 2.09904 R9 2.09788 0.00022 0.00048 0.00061 0.00109 2.09898 R10 2.53598 -0.00101 0.00083 -0.00330 -0.00247 2.53350 R11 2.05828 -0.00028 0.00020 -0.00088 -0.00068 2.05759 R12 2.76400 -0.00017 0.00042 -0.00058 -0.00016 2.76384 R13 2.05583 -0.00016 0.00008 -0.00065 -0.00057 2.05526 R14 2.05570 0.00005 0.00018 0.00011 0.00029 2.05599 A1 2.15088 -0.00031 -0.00045 -0.00119 -0.00165 2.14923 A2 2.00257 0.00037 -0.00095 0.00095 0.00000 2.00257 A3 2.12965 -0.00006 0.00141 0.00025 0.00166 2.13131 A4 2.01568 -0.00013 0.00017 -0.00041 -0.00027 2.01542 A5 1.90288 0.00007 -0.00170 -0.00143 -0.00312 1.89976 A6 1.88589 0.00007 -0.00006 0.00024 0.00017 1.88606 A7 1.90784 -0.00014 0.00094 -0.00080 0.00015 1.90799 A8 1.90544 -0.00003 0.00209 0.00123 0.00332 1.90876 A9 1.83771 0.00018 -0.00161 0.00136 -0.00026 1.83745 A10 2.01541 0.00007 0.00009 0.00020 0.00026 2.01567 A11 1.90882 0.00007 0.00027 0.00047 0.00075 1.90957 A12 1.89861 0.00008 0.00062 0.00183 0.00245 1.90106 A13 1.89272 -0.00014 -0.00040 -0.00180 -0.00220 1.89052 A14 1.89584 -0.00002 -0.00030 0.00030 0.00001 1.89584 A15 1.84489 -0.00008 -0.00032 -0.00113 -0.00146 1.84344 A16 2.15158 0.00026 -0.00014 0.00020 0.00004 2.15162 A17 2.00269 0.00011 -0.00002 0.00124 0.00123 2.00393 A18 2.12886 -0.00037 0.00016 -0.00145 -0.00128 2.12758 A19 2.10983 0.00024 -0.00022 0.00055 0.00030 2.11013 A20 2.13384 -0.00031 0.00054 -0.00120 -0.00065 2.13319 A21 2.03946 0.00006 -0.00030 0.00069 0.00039 2.03985 A22 2.11108 -0.00013 0.00033 -0.00002 0.00029 2.11137 A23 2.13294 0.00003 0.00014 -0.00003 0.00012 2.13306 A24 2.03912 0.00011 -0.00047 0.00008 -0.00039 2.03873 D1 0.14038 -0.00009 -0.00055 -0.00275 -0.00329 0.13709 D2 2.29588 -0.00030 -0.00053 -0.00525 -0.00578 2.29010 D3 -1.99859 -0.00001 -0.00334 -0.00425 -0.00758 -2.00617 D4 -3.01516 -0.00006 -0.00009 -0.00181 -0.00191 -3.01707 D5 -0.85966 -0.00027 -0.00007 -0.00432 -0.00439 -0.86406 D6 1.12905 0.00002 -0.00288 -0.00332 -0.00619 1.12285 D7 -0.03332 0.00012 0.00253 0.00833 0.01086 -0.02246 D8 3.11872 0.00008 0.00170 0.00530 0.00700 3.12572 D9 3.12322 0.00009 0.00206 0.00732 0.00939 3.13261 D10 -0.00793 0.00005 0.00124 0.00430 0.00553 -0.00239 D11 -0.16311 -0.00006 -0.00210 -0.00646 -0.00855 -0.17167 D12 1.97688 -0.00014 -0.00234 -0.00833 -0.01068 1.96620 D13 -2.29920 -0.00015 -0.00224 -0.00842 -0.01066 -2.30987 D14 -2.31600 0.00005 -0.00073 -0.00362 -0.00434 -2.32034 D15 -0.17600 -0.00003 -0.00097 -0.00549 -0.00646 -0.18246 D16 1.83110 -0.00004 -0.00087 -0.00558 -0.00645 1.82465 D17 1.96543 -0.00008 -0.00045 -0.00548 -0.00593 1.95950 D18 -2.17776 -0.00016 -0.00070 -0.00735 -0.00805 -2.18581 D19 -0.17066 -0.00017 -0.00060 -0.00744 -0.00804 -0.17870 D20 0.09598 0.00016 0.00306 0.01096 0.01402 0.11000 D21 -3.05642 0.00015 0.00333 0.01031 0.01364 -3.04278 D22 -2.05255 0.00013 0.00295 0.01162 0.01457 -2.03798 D23 1.07823 0.00012 0.00322 0.01097 0.01419 1.09242 D24 2.23354 0.00030 0.00370 0.01373 0.01743 2.25097 D25 -0.91886 0.00029 0.00397 0.01308 0.01705 -0.90181 D26 0.01323 -0.00009 -0.00127 -0.00593 -0.00720 0.00603 D27 -3.14067 -0.00003 -0.00013 -0.00220 -0.00233 3.14019 D28 -3.11679 -0.00008 -0.00156 -0.00525 -0.00681 -3.12360 D29 0.01250 -0.00002 -0.00042 -0.00153 -0.00194 0.01056 D30 -0.05035 -0.00004 -0.00161 -0.00408 -0.00569 -0.05604 D31 3.08133 0.00000 -0.00082 -0.00121 -0.00203 3.07930 D32 3.10290 -0.00010 -0.00270 -0.00759 -0.01030 3.09260 D33 -0.04860 -0.00006 -0.00191 -0.00473 -0.00664 -0.05524 Item Value Threshold Converged? Maximum Force 0.001767 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.026687 0.001800 NO RMS Displacement 0.006459 0.001200 NO Predicted change in Energy=-2.376360D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707770 0.400827 0.002688 2 6 0 0.785028 0.287086 -0.106581 3 6 0 1.561332 1.613561 0.010460 4 6 0 0.722609 2.856463 -0.013729 5 6 0 -0.617932 2.839608 -0.005366 6 6 0 -1.352976 1.575857 0.036232 7 1 0 -1.235313 -0.550074 0.040893 8 1 0 1.148319 -0.420500 0.667450 9 1 0 2.155857 1.611785 0.948723 10 1 0 1.286266 3.787938 -0.027879 11 1 0 -1.209482 3.752108 -0.021973 12 1 0 -2.437085 1.640626 0.101156 13 1 0 1.023400 -0.194476 -1.078191 14 1 0 2.303615 1.670438 -0.813859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501107 0.000000 3 C 2.572859 1.541389 0.000000 4 C 2.841901 2.571811 1.499615 0.000000 5 C 2.440448 2.914431 2.500526 1.340673 0.000000 6 C 1.340937 2.500477 2.914665 2.439365 1.462562 7 H 1.088106 2.191886 3.536024 3.929496 3.445757 8 H 2.135779 1.109857 2.177067 3.373977 3.768372 9 H 3.249886 2.178914 1.110766 2.128317 3.179896 10 H 3.930602 3.537428 2.192041 1.088832 2.127394 11 H 3.388718 3.998950 3.500263 2.129607 1.087596 12 H 2.130100 3.501033 3.999537 3.387495 2.181335 13 H 2.125943 1.110293 2.177964 3.245270 3.612559 14 H 3.368545 2.172559 1.110730 2.132239 3.249008 6 7 8 9 10 6 C 0.000000 7 H 2.129190 0.000000 8 H 3.261955 2.468008 0.000000 9 H 3.625719 4.122842 2.285702 0.000000 10 H 3.444272 5.018111 4.267723 2.538814 0.000000 11 H 2.181753 4.302719 4.842023 4.104721 2.496012 12 H 1.087981 2.499410 4.174212 4.670580 4.300109 13 H 3.165941 2.545700 1.764641 2.941669 4.126968 14 H 3.755297 4.264421 2.810873 1.769736 2.477210 11 12 13 14 11 H 0.000000 12 H 2.445512 0.000000 13 H 4.655843 4.090649 0.000000 14 H 4.159601 4.828289 2.277438 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125345 1.421926 -0.021151 2 6 0 1.220665 0.761958 0.056445 3 6 0 1.212472 -0.775540 -0.052702 4 6 0 -0.140265 -1.419766 0.009929 5 6 0 -1.286227 -0.724172 0.027890 6 6 0 -1.278485 0.737543 -0.021265 7 1 0 -0.097712 2.508774 -0.065546 8 1 0 1.872673 1.182923 -0.736938 9 1 0 1.700897 -1.080795 -1.002472 10 1 0 -0.127564 -2.508353 0.029220 11 1 0 -2.258544 -1.209452 0.072240 12 1 0 -2.246562 1.232260 -0.063505 13 1 0 1.695738 1.060484 1.014536 14 1 0 1.844192 -1.197538 0.757587 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0743452 4.9714876 2.5958961 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6524887485 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\retry mos\exercise2_diene_reoptimisationformos_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000183 -0.000306 0.004938 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.316195442693E-01 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 1.0016 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 0.001201412 -0.000072737 -0.000007475 2 6 -0.001236061 -0.000631952 0.000388499 3 6 0.000351799 0.000286730 -0.000364450 4 6 0.000698696 0.000229028 -0.000065696 5 6 -0.000683604 -0.000376740 0.000259048 6 6 -0.000317171 0.000320232 0.000078235 7 1 -0.000313178 -0.000001021 -0.000109741 8 1 0.000189599 0.000268897 0.000226879 9 1 -0.000160329 0.000015598 0.000213191 10 1 -0.000029812 -0.000030966 -0.000256876 11 1 0.000001684 0.000098646 -0.000009355 12 1 0.000073432 -0.000132667 0.000031853 13 1 0.000015265 0.000074936 -0.000705466 14 1 0.000208268 -0.000047985 0.000321354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236061 RMS 0.000390105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000689863 RMS 0.000184405 Search for a local minimum. Step number 8 out of a maximum of 81 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 3 4 5 6 7 8 DE= -3.24D-05 DEPred=-2.38D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-02 DXNew= 1.4270D+00 1.5845D-01 Trust test= 1.36D+00 RLast= 5.28D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00565 0.01816 0.01979 0.02121 0.02161 Eigenvalues --- 0.02886 0.03321 0.04435 0.04920 0.06330 Eigenvalues --- 0.06524 0.10394 0.10779 0.10947 0.12883 Eigenvalues --- 0.15625 0.15998 0.16027 0.16226 0.21478 Eigenvalues --- 0.21886 0.22129 0.32450 0.33708 0.33775 Eigenvalues --- 0.33839 0.34513 0.37037 0.37323 0.37660 Eigenvalues --- 0.38243 0.44541 0.47012 0.65412 0.68211 Eigenvalues --- 0.79917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-6.25473662D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51667 -0.45428 -0.06239 Iteration 1 RMS(Cart)= 0.00785519 RMS(Int)= 0.00003722 Iteration 2 RMS(Cart)= 0.00004259 RMS(Int)= 0.00001288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83668 -0.00065 0.00278 -0.00094 0.00184 2.83852 R2 2.53400 0.00015 0.00094 -0.00016 0.00079 2.53479 R3 2.05622 0.00015 -0.00052 0.00032 -0.00021 2.05602 R4 2.91280 0.00047 -0.00186 0.00124 -0.00062 2.91218 R5 2.09733 0.00005 0.00111 0.00026 0.00137 2.09870 R6 2.09815 0.00059 0.00038 0.00178 0.00217 2.10032 R7 2.83386 0.00007 0.00076 0.00041 0.00117 2.83503 R8 2.09904 0.00009 0.00085 0.00052 0.00137 2.10041 R9 2.09898 -0.00010 0.00073 -0.00017 0.00056 2.09954 R10 2.53350 0.00069 -0.00099 0.00174 0.00075 2.53425 R11 2.05759 -0.00004 -0.00028 -0.00009 -0.00037 2.05722 R12 2.76384 -0.00012 0.00006 -0.00019 -0.00012 2.76372 R13 2.05526 0.00008 -0.00027 0.00036 0.00010 2.05535 R14 2.05599 -0.00008 0.00021 -0.00026 -0.00006 2.05593 A1 2.14923 0.00017 -0.00101 0.00057 -0.00047 2.14877 A2 2.00257 0.00019 -0.00033 0.00149 0.00118 2.00375 A3 2.13131 -0.00036 0.00135 -0.00206 -0.00071 2.13060 A4 2.01542 0.00013 -0.00008 0.00000 -0.00012 2.01530 A5 1.89976 0.00007 -0.00220 0.00025 -0.00194 1.89782 A6 1.88606 0.00002 0.00006 0.00006 0.00013 1.88619 A7 1.90799 -0.00026 0.00040 -0.00210 -0.00169 1.90630 A8 1.90876 -0.00018 0.00244 -0.00082 0.00162 1.91039 A9 1.83745 0.00024 -0.00069 0.00295 0.00225 1.83970 A10 2.01567 -0.00013 0.00017 -0.00058 -0.00046 2.01521 A11 1.90957 0.00003 0.00048 -0.00023 0.00027 1.90984 A12 1.90106 0.00005 0.00148 0.00097 0.00246 1.90351 A13 1.89052 0.00000 -0.00127 -0.00111 -0.00237 1.88815 A14 1.89584 0.00010 -0.00010 0.00166 0.00157 1.89742 A15 1.84344 -0.00005 -0.00087 -0.00074 -0.00161 1.84183 A16 2.15162 -0.00015 -0.00003 -0.00075 -0.00082 2.15081 A17 2.00393 0.00009 0.00063 0.00063 0.00128 2.00521 A18 2.12758 0.00006 -0.00061 0.00010 -0.00048 2.12710 A19 2.11013 0.00004 0.00008 0.00029 0.00033 2.11046 A20 2.13319 -0.00007 -0.00015 -0.00061 -0.00075 2.13243 A21 2.03985 0.00004 0.00010 0.00034 0.00044 2.04029 A22 2.11137 -0.00007 0.00027 -0.00029 -0.00005 2.11132 A23 2.13306 -0.00010 0.00011 -0.00086 -0.00074 2.13232 A24 2.03873 0.00016 -0.00036 0.00116 0.00081 2.03954 D1 0.13709 -0.00003 -0.00189 -0.00086 -0.00275 0.13434 D2 2.29010 -0.00023 -0.00317 -0.00345 -0.00662 2.28349 D3 -2.00617 0.00010 -0.00507 0.00017 -0.00490 -2.01107 D4 -3.01707 -0.00002 -0.00102 -0.00120 -0.00222 -3.01929 D5 -0.86406 -0.00023 -0.00230 -0.00379 -0.00609 -0.87014 D6 1.12285 0.00010 -0.00420 -0.00017 -0.00437 1.11849 D7 -0.02246 0.00006 0.00648 0.00520 0.01168 -0.01078 D8 3.12572 0.00003 0.00421 0.00254 0.00675 3.13247 D9 3.13261 0.00006 0.00556 0.00554 0.01110 -3.13948 D10 -0.00239 0.00003 0.00329 0.00288 0.00617 0.00377 D11 -0.17167 -0.00005 -0.00515 -0.00584 -0.01098 -0.18265 D12 1.96620 -0.00012 -0.00633 -0.00791 -0.01424 1.95197 D13 -2.30987 -0.00014 -0.00629 -0.00838 -0.01466 -2.32452 D14 -2.32034 -0.00002 -0.00249 -0.00449 -0.00698 -2.32731 D15 -0.18246 -0.00009 -0.00367 -0.00656 -0.01023 -0.19269 D16 1.82465 -0.00011 -0.00363 -0.00702 -0.01065 1.81400 D17 1.95950 -0.00006 -0.00322 -0.00640 -0.00962 1.94988 D18 -2.18581 -0.00013 -0.00440 -0.00847 -0.01287 -2.19869 D19 -0.17870 -0.00015 -0.00436 -0.00894 -0.01330 -0.19199 D20 0.11000 0.00009 0.00830 0.00912 0.01743 0.12743 D21 -3.04278 0.00008 0.00820 0.00799 0.01619 -3.02659 D22 -2.03798 0.00014 0.00855 0.01070 0.01926 -2.01872 D23 1.09242 0.00014 0.00845 0.00957 0.01802 1.11045 D24 2.25097 0.00015 0.01028 0.01129 0.02157 2.27254 D25 -0.90181 0.00014 0.01018 0.01015 0.02033 -0.88148 D26 0.00603 -0.00009 -0.00416 -0.00536 -0.00952 -0.00349 D27 3.14019 -0.00004 -0.00125 -0.00269 -0.00394 3.13624 D28 -3.12360 -0.00008 -0.00406 -0.00415 -0.00821 -3.13181 D29 0.01056 -0.00003 -0.00115 -0.00148 -0.00263 0.00792 D30 -0.05604 -0.00001 -0.00349 -0.00221 -0.00570 -0.06175 D31 3.07930 0.00002 -0.00133 0.00030 -0.00103 3.07827 D32 3.09260 -0.00006 -0.00625 -0.00474 -0.01099 3.08161 D33 -0.05524 -0.00003 -0.00409 -0.00222 -0.00632 -0.06155 Item Value Threshold Converged? Maximum Force 0.000690 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.033177 0.001800 NO RMS Displacement 0.007857 0.001200 NO Predicted change in Energy=-1.757448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708163 0.400362 0.000693 2 6 0 0.785549 0.287217 -0.110088 3 6 0 1.561479 1.612989 0.012919 4 6 0 0.722897 2.856538 -0.019619 5 6 0 -0.617965 2.839406 -0.003589 6 6 0 -1.352878 1.575842 0.043375 7 1 0 -1.236826 -0.550029 0.032493 8 1 0 1.148004 -0.421774 0.664090 9 1 0 2.145501 1.613131 0.958609 10 1 0 1.285627 3.788093 -0.045436 11 1 0 -1.209194 3.752122 -0.022821 12 1 0 -2.436549 1.639923 0.115407 13 1 0 1.023691 -0.192127 -1.084159 14 1 0 2.314696 1.669551 -0.801850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502082 0.000000 3 C 2.573304 1.541061 0.000000 4 C 2.842736 2.571677 1.500231 0.000000 5 C 2.440715 2.914594 2.500869 1.341067 0.000000 6 C 1.341355 2.501394 2.914753 2.439876 1.462497 7 H 1.087997 2.193470 3.536883 3.930386 3.445658 8 H 2.135734 1.110582 2.176062 3.375723 3.768253 9 H 3.245275 2.179365 1.111490 2.127626 3.172745 10 H 3.931164 3.537003 2.193303 1.088634 2.127303 11 H 3.389083 3.999023 3.500543 2.129568 1.087646 12 H 2.130021 3.501796 3.999433 3.388286 2.181781 13 H 2.127737 1.111440 2.179734 3.243159 3.612874 14 H 3.375292 2.174322 1.111028 2.134162 3.256729 6 7 8 9 10 6 C 0.000000 7 H 2.129064 0.000000 8 H 3.260393 2.470381 0.000000 9 H 3.616310 4.120326 2.285296 0.000000 10 H 3.444365 5.018779 4.271457 2.545181 0.000000 11 H 2.182023 4.302595 4.842483 4.097861 2.495183 12 H 1.087951 2.498419 4.171411 4.659065 4.300592 13 H 3.169405 2.546556 1.767645 2.947934 4.121857 14 H 3.764876 4.270360 2.807809 1.769470 2.473736 11 12 13 14 11 H 0.000000 12 H 2.446812 0.000000 13 H 4.655031 4.094952 0.000000 14 H 4.166749 4.839067 2.283032 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133308 1.421779 -0.017749 2 6 0 1.216936 0.768134 0.058665 3 6 0 1.216826 -0.768524 -0.057742 4 6 0 -0.132248 -1.420770 0.014830 5 6 0 -1.282309 -0.731088 0.027527 6 6 0 -1.282749 0.730438 -0.025762 7 1 0 -0.112722 2.508950 -0.054830 8 1 0 1.865363 1.194951 -0.735541 9 1 0 1.695164 -1.066712 -1.015702 10 1 0 -0.114097 -2.508839 0.044861 11 1 0 -2.251652 -1.222041 0.075620 12 1 0 -2.253048 1.220242 -0.073182 13 1 0 1.690642 1.066653 1.018763 14 1 0 1.861460 -1.193022 0.741403 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0725079 4.9691719 2.5953879 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6347303017 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\retry mos\exercise2_diene_reoptimisationformos_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000226 -0.000334 -0.002738 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.315955252049E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 1.0016 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 0.001557322 0.000469593 0.000043770 2 6 -0.001668556 -0.000979790 0.000188958 3 6 0.000458729 0.000821821 -0.000257826 4 6 0.000332492 -0.000199144 -0.000080675 5 6 -0.000229455 -0.000352411 0.000156006 6 6 -0.000004276 -0.000141290 -0.000094689 7 1 -0.000173092 -0.000040630 0.000035729 8 1 0.000117905 0.000336383 -0.000183426 9 1 -0.000318465 -0.000062113 0.000001191 10 1 0.000062768 -0.000059962 -0.000151233 11 1 -0.000024725 0.000044866 0.000030245 12 1 0.000078233 -0.000065095 -0.000022320 13 1 -0.000071989 0.000390561 -0.000075592 14 1 -0.000116891 -0.000162790 0.000409861 ------------------------------------------------------------------- Cartesian Forces: Max 0.001668556 RMS 0.000449387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001363708 RMS 0.000212898 Search for a local minimum. Step number 9 out of a maximum of 81 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 3 4 5 6 7 8 9 DE= -2.40D-05 DEPred=-1.76D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.55D-02 DXNew= 1.4270D+00 1.9644D-01 Trust test= 1.37D+00 RLast= 6.55D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00346 0.01818 0.01987 0.02126 0.02161 Eigenvalues --- 0.02977 0.03405 0.04497 0.04829 0.06159 Eigenvalues --- 0.06485 0.09564 0.10576 0.10799 0.12879 Eigenvalues --- 0.15195 0.16021 0.16024 0.16142 0.21551 Eigenvalues --- 0.21825 0.22008 0.31729 0.33716 0.33778 Eigenvalues --- 0.33879 0.34538 0.37136 0.37335 0.38419 Eigenvalues --- 0.39701 0.44834 0.48416 0.66946 0.67901 Eigenvalues --- 0.93240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-5.65857785D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.10594 -1.34411 0.06955 0.16862 Iteration 1 RMS(Cart)= 0.00895367 RMS(Int)= 0.00004791 Iteration 2 RMS(Cart)= 0.00005545 RMS(Int)= 0.00001014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83852 -0.00136 -0.00083 -0.00041 -0.00123 2.83730 R2 2.53479 -0.00035 0.00085 -0.00036 0.00050 2.53529 R3 2.05602 0.00012 0.00049 -0.00001 0.00048 2.05650 R4 2.91218 0.00032 0.00118 -0.00023 0.00095 2.91314 R5 2.09870 -0.00030 0.00064 -0.00054 0.00010 2.09879 R6 2.10032 -0.00012 0.00271 -0.00130 0.00140 2.10172 R7 2.83503 -0.00043 0.00053 -0.00049 0.00004 2.83507 R8 2.10041 -0.00017 0.00079 -0.00011 0.00068 2.10109 R9 2.09954 -0.00039 -0.00009 -0.00075 -0.00084 2.09870 R10 2.53425 0.00017 0.00064 -0.00030 0.00034 2.53459 R11 2.05722 -0.00002 -0.00043 0.00001 -0.00042 2.05680 R12 2.76372 -0.00021 -0.00049 -0.00013 -0.00062 2.76310 R13 2.05535 0.00005 0.00016 0.00004 0.00020 2.05556 R14 2.05593 -0.00008 -0.00029 0.00005 -0.00024 2.05569 A1 2.14877 0.00024 0.00030 0.00005 0.00034 2.14911 A2 2.00375 0.00002 0.00219 -0.00043 0.00176 2.00551 A3 2.13060 -0.00026 -0.00249 0.00037 -0.00212 2.12849 A4 2.01530 0.00007 -0.00023 -0.00046 -0.00071 2.01459 A5 1.89782 0.00011 0.00018 0.00021 0.00038 1.89820 A6 1.88619 0.00007 0.00017 0.00043 0.00062 1.88682 A7 1.90630 -0.00020 -0.00279 -0.00057 -0.00335 1.90295 A8 1.91039 -0.00018 -0.00095 0.00042 -0.00052 1.90987 A9 1.83970 0.00016 0.00405 0.00003 0.00409 1.84379 A10 2.01521 -0.00008 -0.00066 -0.00012 -0.00082 2.01440 A11 1.90984 -0.00007 -0.00014 -0.00094 -0.00108 1.90876 A12 1.90351 -0.00004 0.00155 -0.00016 0.00141 1.90492 A13 1.88815 0.00006 -0.00173 -0.00035 -0.00207 1.88608 A14 1.89742 0.00011 0.00202 0.00125 0.00328 1.90070 A15 1.84183 0.00003 -0.00113 0.00038 -0.00074 1.84109 A16 2.15081 -0.00017 -0.00078 -0.00025 -0.00107 2.14974 A17 2.00521 0.00000 0.00114 -0.00014 0.00102 2.00623 A18 2.12710 0.00017 -0.00037 0.00038 0.00002 2.12712 A19 2.11046 -0.00003 0.00050 -0.00009 0.00039 2.11086 A20 2.13243 0.00001 -0.00118 0.00021 -0.00096 2.13147 A21 2.04029 0.00002 0.00068 -0.00012 0.00057 2.04086 A22 2.11132 -0.00004 -0.00044 -0.00007 -0.00052 2.11081 A23 2.13232 -0.00004 -0.00098 0.00026 -0.00073 2.13159 A24 2.03954 0.00008 0.00143 -0.00018 0.00124 2.04078 D1 0.13434 0.00003 -0.00175 0.00208 0.00033 0.13467 D2 2.28349 -0.00010 -0.00544 0.00116 -0.00429 2.27920 D3 -2.01107 0.00017 -0.00049 0.00153 0.00102 -2.01005 D4 -3.01929 0.00001 -0.00192 0.00113 -0.00079 -3.02008 D5 -0.87014 -0.00012 -0.00561 0.00021 -0.00541 -0.87555 D6 1.11849 0.00015 -0.00066 0.00057 -0.00009 1.11839 D7 -0.01078 -0.00001 0.00797 0.00190 0.00987 -0.00090 D8 3.13247 -0.00002 0.00420 0.00015 0.00436 3.13684 D9 -3.13948 0.00000 0.00812 0.00293 0.01104 -3.12843 D10 0.00377 0.00000 0.00435 0.00118 0.00553 0.00930 D11 -0.18265 -0.00005 -0.00815 -0.00606 -0.01421 -0.19686 D12 1.95197 -0.00009 -0.01101 -0.00736 -0.01837 1.93360 D13 -2.32452 -0.00011 -0.01157 -0.00750 -0.01907 -2.34359 D14 -2.32731 -0.00008 -0.00600 -0.00555 -0.01156 -2.33887 D15 -0.19269 -0.00012 -0.00887 -0.00684 -0.01572 -0.20841 D16 1.81400 -0.00015 -0.00943 -0.00699 -0.01642 1.79758 D17 1.94988 -0.00006 -0.00880 -0.00550 -0.01431 1.93557 D18 -2.19869 -0.00009 -0.01167 -0.00679 -0.01847 -2.21715 D19 -0.19199 -0.00012 -0.01223 -0.00694 -0.01917 -0.21116 D20 0.12743 0.00004 0.01308 0.00684 0.01991 0.14734 D21 -3.02659 0.00004 0.01155 0.00604 0.01758 -3.00900 D22 -2.01872 0.00014 0.01507 0.00844 0.02350 -1.99522 D23 1.11045 0.00014 0.01354 0.00764 0.02118 1.13162 D24 2.27254 0.00002 0.01625 0.00753 0.02377 2.29630 D25 -0.88148 0.00002 0.01471 0.00673 0.02145 -0.86004 D26 -0.00349 -0.00006 -0.00763 -0.00307 -0.01069 -0.01418 D27 3.13624 -0.00003 -0.00369 -0.00212 -0.00580 3.13044 D28 -3.13181 -0.00005 -0.00600 -0.00221 -0.00821 -3.14002 D29 0.00792 -0.00003 -0.00206 -0.00126 -0.00333 0.00460 D30 -0.06175 0.00001 -0.00345 -0.00160 -0.00504 -0.06679 D31 3.07827 0.00002 0.00011 0.00007 0.00019 3.07847 D32 3.08161 -0.00001 -0.00718 -0.00249 -0.00968 3.07193 D33 -0.06155 0.00000 -0.00362 -0.00083 -0.00445 -0.06600 Item Value Threshold Converged? Maximum Force 0.001364 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.036756 0.001800 NO RMS Displacement 0.008956 0.001200 NO Predicted change in Energy=-1.170584D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707510 0.400153 0.000126 2 6 0 0.785303 0.287122 -0.114026 3 6 0 1.561330 1.612759 0.015932 4 6 0 0.723221 2.856349 -0.026688 5 6 0 -0.617690 2.838791 -0.002374 6 6 0 -1.352200 1.575624 0.050913 7 1 0 -1.238372 -0.549472 0.026389 8 1 0 1.149798 -0.423095 0.658140 9 1 0 2.131747 1.613971 0.970308 10 1 0 1.285233 3.787648 -0.064886 11 1 0 -1.208596 3.751795 -0.023806 12 1 0 -2.435370 1.638517 0.129320 13 1 0 1.022326 -0.185908 -1.092297 14 1 0 2.326649 1.666990 -0.787028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501432 0.000000 3 C 2.572606 1.541565 0.000000 4 C 2.842641 2.571461 1.500253 0.000000 5 C 2.440293 2.914082 2.500323 1.341246 0.000000 6 C 1.341617 2.501271 2.913976 2.440010 1.462168 7 H 1.088251 2.194280 3.537468 3.930684 3.444764 8 H 2.135489 1.110633 2.174049 3.377234 3.768314 9 H 3.236664 2.179271 1.111851 2.126370 3.163179 10 H 3.930697 3.536387 2.193833 1.088410 2.127288 11 H 3.388977 3.998467 3.499935 2.129261 1.087753 12 H 2.129726 3.501174 3.998390 3.388827 2.182192 13 H 2.128189 1.112183 2.180344 3.237331 3.609209 14 H 3.380919 2.175481 1.110585 2.136275 3.264649 6 7 8 9 10 6 C 0.000000 7 H 2.128283 0.000000 8 H 3.259385 2.473547 0.000000 9 H 3.603421 4.114507 2.282830 0.000000 10 H 3.444200 5.018717 4.274514 2.552075 0.000000 11 H 2.182184 4.301663 4.843220 4.088576 2.494426 12 H 1.087824 2.496135 4.169331 4.643966 4.301089 13 H 3.169905 2.548410 1.771027 2.953764 4.112645 14 H 3.774178 4.275948 2.800347 1.768906 2.470471 11 12 13 14 11 H 0.000000 12 H 2.448339 0.000000 13 H 4.650182 4.095916 0.000000 14 H 4.174552 4.849467 2.286413 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138170 1.421086 -0.015148 2 6 0 1.213872 0.772730 0.061762 3 6 0 1.219243 -0.763722 -0.063567 4 6 0 -0.126603 -1.421311 0.020297 5 6 0 -1.279268 -0.735560 0.027345 6 6 0 -1.285254 0.725456 -0.030394 7 1 0 -0.123807 2.508825 -0.045268 8 1 0 1.861928 1.203015 -0.730945 9 1 0 1.684655 -1.053057 -1.030980 10 1 0 -0.104495 -2.508724 0.061294 11 1 0 -2.246505 -1.230579 0.078485 12 1 0 -2.256596 1.212467 -0.082111 13 1 0 1.683932 1.066889 1.025849 14 1 0 1.877970 -1.190910 0.721918 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0724985 4.9702462 2.5964909 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6396991114 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\retry mos\exercise2_diene_reoptimisationformos_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000294 -0.000317 -0.001862 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.315734582318E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 1.0016 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 0.000941248 0.000556543 0.000119946 2 6 -0.001116702 -0.000689666 -0.000131194 3 6 0.000368285 0.000761517 -0.000010769 4 6 0.000167340 -0.000357423 -0.000074397 5 6 -0.000036627 -0.000030648 0.000070319 6 6 0.000138724 -0.000469130 -0.000277420 7 1 0.000043198 -0.000050739 0.000200050 8 1 0.000049741 0.000084832 -0.000440296 9 1 -0.000312029 -0.000060442 -0.000061925 10 1 0.000129655 -0.000020033 -0.000062072 11 1 -0.000064930 -0.000015817 0.000028364 12 1 0.000033742 0.000026792 -0.000024659 13 1 -0.000133838 0.000419676 0.000386294 14 1 -0.000207808 -0.000155462 0.000277761 ------------------------------------------------------------------- Cartesian Forces: Max 0.001116702 RMS 0.000345716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001085072 RMS 0.000191825 Search for a local minimum. Step number 10 out of a maximum of 81 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 3 4 5 6 7 8 9 10 DE= -2.21D-05 DEPred=-1.17D-05 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 7.71D-02 DXNew= 1.4270D+00 2.3142D-01 Trust test= 1.89D+00 RLast= 7.71D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.01808 0.01993 0.02102 0.02151 Eigenvalues --- 0.02944 0.03477 0.04482 0.04929 0.06460 Eigenvalues --- 0.06507 0.08968 0.10724 0.10874 0.12875 Eigenvalues --- 0.15617 0.16022 0.16083 0.16184 0.21515 Eigenvalues --- 0.21906 0.21986 0.31919 0.33728 0.33778 Eigenvalues --- 0.33893 0.34663 0.37140 0.37334 0.38474 Eigenvalues --- 0.41237 0.45596 0.48431 0.65469 0.67364 Eigenvalues --- 0.87696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.33079880D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.68978 -2.71458 1.09004 0.07715 -0.14239 Iteration 1 RMS(Cart)= 0.01147798 RMS(Int)= 0.00007798 Iteration 2 RMS(Cart)= 0.00008885 RMS(Int)= 0.00001850 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83730 -0.00109 -0.00209 -0.00031 -0.00239 2.83490 R2 2.53529 -0.00047 -0.00025 0.00027 0.00004 2.53533 R3 2.05650 0.00003 0.00049 0.00008 0.00058 2.05707 R4 2.91314 0.00018 0.00104 0.00070 0.00172 2.91486 R5 2.09879 -0.00034 -0.00075 0.00007 -0.00067 2.09812 R6 2.10172 -0.00055 -0.00027 -0.00020 -0.00047 2.10125 R7 2.83507 -0.00047 -0.00064 -0.00007 -0.00073 2.83434 R8 2.10109 -0.00021 0.00018 0.00011 0.00029 2.10138 R9 2.09870 -0.00035 -0.00154 -0.00016 -0.00170 2.09700 R10 2.53459 0.00005 0.00030 0.00003 0.00032 2.53491 R11 2.05680 0.00005 -0.00022 0.00003 -0.00019 2.05661 R12 2.76310 -0.00004 -0.00060 0.00032 -0.00026 2.76283 R13 2.05556 0.00002 0.00027 -0.00012 0.00016 2.05571 R14 2.05569 -0.00003 -0.00019 -0.00001 -0.00020 2.05549 A1 2.14911 0.00019 0.00060 -0.00008 0.00049 2.14960 A2 2.00551 -0.00015 0.00102 -0.00012 0.00091 2.00642 A3 2.12849 -0.00005 -0.00164 0.00020 -0.00143 2.12706 A4 2.01459 0.00001 -0.00096 -0.00045 -0.00147 2.01311 A5 1.89820 0.00005 0.00109 0.00043 0.00154 1.89974 A6 1.88682 0.00005 0.00088 0.00020 0.00108 1.88789 A7 1.90295 -0.00003 -0.00317 -0.00009 -0.00324 1.89971 A8 1.90987 -0.00007 -0.00068 0.00054 -0.00013 1.90974 A9 1.84379 -0.00002 0.00332 -0.00065 0.00265 1.84644 A10 2.01440 0.00000 -0.00082 -0.00026 -0.00116 2.01323 A11 1.90876 -0.00009 -0.00184 -0.00004 -0.00186 1.90689 A12 1.90492 -0.00008 0.00051 0.00009 0.00062 1.90554 A13 1.88608 0.00006 -0.00152 -0.00056 -0.00206 1.88402 A14 1.90070 0.00005 0.00369 0.00041 0.00413 1.90483 A15 1.84109 0.00007 0.00004 0.00043 0.00046 1.84155 A16 2.14974 -0.00011 -0.00107 -0.00017 -0.00131 2.14843 A17 2.00623 -0.00007 0.00047 -0.00005 0.00045 2.00668 A18 2.12712 0.00018 0.00057 0.00021 0.00081 2.12794 A19 2.11086 -0.00010 0.00017 -0.00013 0.00000 2.11086 A20 2.13147 0.00012 -0.00047 0.00027 -0.00018 2.13128 A21 2.04086 -0.00002 0.00030 -0.00015 0.00016 2.04102 A22 2.11081 0.00000 -0.00054 0.00000 -0.00055 2.11025 A23 2.13159 0.00003 -0.00035 0.00019 -0.00015 2.13144 A24 2.04078 -0.00003 0.00087 -0.00020 0.00068 2.04146 D1 0.13467 0.00010 0.00274 0.00425 0.00698 0.14165 D2 2.27920 0.00011 -0.00126 0.00415 0.00288 2.28208 D3 -2.01005 0.00015 0.00362 0.00371 0.00734 -2.00270 D4 -3.02008 0.00008 0.00075 0.00355 0.00429 -3.01578 D5 -0.87555 0.00009 -0.00325 0.00345 0.00019 -0.87536 D6 1.11839 0.00013 0.00164 0.00301 0.00465 1.12305 D7 -0.00090 -0.00008 0.00741 -0.00038 0.00703 0.00613 D8 3.13684 -0.00004 0.00225 0.00015 0.00240 3.13923 D9 -3.12843 -0.00006 0.00952 0.00037 0.00988 -3.11855 D10 0.00930 -0.00002 0.00436 0.00090 0.00525 0.01456 D11 -0.19686 -0.00008 -0.01498 -0.00646 -0.02143 -0.21830 D12 1.93360 -0.00007 -0.01900 -0.00741 -0.02642 1.90718 D13 -2.34359 -0.00008 -0.01968 -0.00687 -0.02654 -2.37014 D14 -2.33887 -0.00014 -0.01324 -0.00663 -0.01987 -2.35874 D15 -0.20841 -0.00013 -0.01726 -0.00759 -0.02485 -0.23326 D16 1.79758 -0.00013 -0.01794 -0.00705 -0.02498 1.77261 D17 1.93557 -0.00006 -0.01506 -0.00610 -0.02117 1.91440 D18 -2.21715 -0.00005 -0.01909 -0.00706 -0.02615 -2.24331 D19 -0.21116 -0.00006 -0.01976 -0.00652 -0.02628 -0.23744 D20 0.14734 0.00002 0.01911 0.00555 0.02465 0.17199 D21 -3.00900 0.00002 0.01664 0.00498 0.02162 -2.98739 D22 -1.99522 0.00009 0.02325 0.00622 0.02947 -1.96575 D23 1.13162 0.00010 0.02078 0.00565 0.02644 1.15806 D24 2.29630 -0.00005 0.02212 0.00579 0.02790 2.32421 D25 -0.86004 -0.00004 0.01965 0.00523 0.02487 -0.83517 D26 -0.01418 -0.00001 -0.00978 -0.00173 -0.01150 -0.02568 D27 3.13044 -0.00001 -0.00602 -0.00106 -0.00708 3.12336 D28 -3.14002 -0.00001 -0.00714 -0.00112 -0.00826 3.13490 D29 0.00460 -0.00002 -0.00338 -0.00045 -0.00383 0.00076 D30 -0.06679 0.00002 -0.00431 -0.00113 -0.00544 -0.07223 D31 3.07847 -0.00002 0.00060 -0.00163 -0.00104 3.07743 D32 3.07193 0.00002 -0.00789 -0.00176 -0.00965 3.06229 D33 -0.06600 -0.00001 -0.00298 -0.00226 -0.00524 -0.07124 Item Value Threshold Converged? Maximum Force 0.001085 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.042399 0.001800 NO RMS Displacement 0.011483 0.001200 NO Predicted change in Energy=-8.046541D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706246 0.400148 0.001604 2 6 0 0.784729 0.287254 -0.119818 3 6 0 1.560836 1.612845 0.020542 4 6 0 0.723695 2.856102 -0.035207 5 6 0 -0.617207 2.838326 -0.002570 6 6 0 -1.351012 1.575291 0.059081 7 1 0 -1.238407 -0.549177 0.024888 8 1 0 1.153846 -0.427220 0.645684 9 1 0 2.112611 1.614316 0.985993 10 1 0 1.285767 3.786572 -0.087323 11 1 0 -1.208423 3.751147 -0.027221 12 1 0 -2.433548 1.637450 0.144972 13 1 0 1.018426 -0.175613 -1.103454 14 1 0 2.340802 1.663804 -0.767149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500165 0.000000 3 C 2.571119 1.542477 0.000000 4 C 2.842146 2.570966 1.499867 0.000000 5 C 2.439807 2.913270 2.499242 1.341417 0.000000 6 C 1.341636 2.500487 2.912345 2.440035 1.462028 7 H 1.088557 2.194000 3.536965 3.930570 3.444100 8 H 2.135256 1.110276 2.172167 3.380658 3.771029 9 H 3.223225 2.178803 1.112005 2.124611 3.150773 10 H 3.929872 3.535156 2.193716 1.088309 2.127831 11 H 3.388540 3.997472 3.499058 2.129377 1.087835 12 H 2.129564 3.500065 3.996397 3.389065 2.182422 13 H 2.127709 1.111935 2.180862 3.227896 3.601537 14 H 3.387080 2.176072 1.109685 2.138305 3.273210 6 7 8 9 10 6 C 0.000000 7 H 2.127725 0.000000 8 H 3.260133 2.474498 0.000000 9 H 3.585717 4.102895 2.280988 0.000000 10 H 3.444386 5.018244 4.279106 2.560152 0.000000 11 H 2.182230 4.300744 4.846841 4.076998 2.495165 12 H 1.087716 2.494819 4.169289 4.623355 4.301859 13 H 3.167236 2.550686 1.772322 2.960891 4.099135 14 H 3.784175 4.281979 2.788789 1.768623 2.466051 11 12 13 14 11 H 0.000000 12 H 2.449142 0.000000 13 H 4.640752 4.094129 0.000000 14 H 4.183478 4.860769 2.290248 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134936 1.420771 -0.013817 2 6 0 1.214646 0.770726 0.067219 3 6 0 1.216923 -0.765508 -0.071392 4 6 0 -0.128542 -1.421086 0.026300 5 6 0 -1.280133 -0.733164 0.027994 6 6 0 -1.283361 0.727486 -0.035378 7 1 0 -0.119898 2.508934 -0.038905 8 1 0 1.868631 1.202737 -0.719154 9 1 0 1.663829 -1.044728 -1.050609 10 1 0 -0.107382 -2.507906 0.079126 11 1 0 -2.248235 -1.226272 0.082843 12 1 0 -2.253238 1.216597 -0.092272 13 1 0 1.678817 1.055140 1.036782 14 1 0 1.889887 -1.199851 0.696635 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0731200 4.9733288 2.5986537 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6577128236 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\retry mos\exercise2_diene_reoptimisationformos_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000436 -0.000304 0.000874 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.315507513005E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 1.0016 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 0.000070881 0.000307616 0.000124158 2 6 -0.000208091 -0.000041414 -0.000172437 3 6 0.000138439 0.000231688 0.000269714 4 6 -0.000051274 -0.000232065 -0.000066074 5 6 0.000109570 0.000222269 -0.000044141 6 6 0.000131152 -0.000443823 -0.000357959 7 1 0.000154778 -0.000027533 0.000371750 8 1 0.000029721 -0.000243212 -0.000475952 9 1 -0.000187785 -0.000020480 -0.000050520 10 1 0.000088516 0.000025050 0.000029660 11 1 -0.000052060 -0.000055719 -0.000002706 12 1 -0.000005571 0.000071495 -0.000013862 13 1 -0.000107486 0.000300316 0.000345913 14 1 -0.000110789 -0.000094187 0.000042455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475952 RMS 0.000192384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453604 RMS 0.000119359 Search for a local minimum. Step number 11 out of a maximum of 81 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 3 4 5 6 7 8 9 10 11 DE= -2.27D-05 DEPred=-8.05D-06 R= 2.82D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.4270D+00 3.0267D-01 Trust test= 2.82D+00 RLast= 1.01D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00102 0.01778 0.02007 0.02020 0.02154 Eigenvalues --- 0.02699 0.03351 0.04435 0.05117 0.06437 Eigenvalues --- 0.06876 0.09921 0.10761 0.11719 0.12894 Eigenvalues --- 0.15941 0.16013 0.16098 0.16767 0.21447 Eigenvalues --- 0.21894 0.22461 0.32573 0.33749 0.33777 Eigenvalues --- 0.33890 0.34791 0.37188 0.37305 0.38215 Eigenvalues --- 0.38952 0.44743 0.47592 0.62028 0.67290 Eigenvalues --- 0.76621 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.22339140D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.35923 -1.65679 0.31029 0.02298 -0.03570 Iteration 1 RMS(Cart)= 0.01839357 RMS(Int)= 0.00019506 Iteration 2 RMS(Cart)= 0.00022051 RMS(Int)= 0.00006028 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83490 -0.00033 -0.00272 -0.00010 -0.00281 2.83209 R2 2.53533 -0.00029 -0.00001 -0.00003 0.00001 2.53533 R3 2.05707 -0.00004 0.00062 -0.00002 0.00060 2.05767 R4 2.91486 -0.00005 0.00195 -0.00025 0.00165 2.91651 R5 2.09812 -0.00016 -0.00086 0.00007 -0.00079 2.09732 R6 2.10125 -0.00045 -0.00099 -0.00016 -0.00115 2.10011 R7 2.83434 -0.00018 -0.00095 0.00007 -0.00092 2.83342 R8 2.10138 -0.00014 0.00026 0.00009 0.00034 2.10173 R9 2.09700 -0.00011 -0.00202 -0.00021 -0.00223 2.09477 R10 2.53491 -0.00007 0.00026 0.00006 0.00032 2.53523 R11 2.05661 0.00007 -0.00016 0.00000 -0.00017 2.05644 R12 2.76283 0.00010 -0.00018 0.00015 0.00001 2.76285 R13 2.05571 -0.00002 0.00013 -0.00009 0.00004 2.05575 R14 2.05549 0.00001 -0.00019 -0.00002 -0.00022 2.05527 A1 2.14960 0.00006 0.00050 -0.00029 0.00011 2.14971 A2 2.00642 -0.00015 0.00072 0.00014 0.00090 2.00732 A3 2.12706 0.00009 -0.00126 0.00014 -0.00108 2.12597 A4 2.01311 -0.00003 -0.00180 -0.00057 -0.00258 2.01054 A5 1.89974 -0.00001 0.00184 0.00056 0.00245 1.90218 A6 1.88789 0.00003 0.00129 0.00027 0.00162 1.88952 A7 1.89971 0.00011 -0.00343 -0.00020 -0.00356 1.89615 A8 1.90974 0.00001 0.00011 0.00042 0.00059 1.91032 A9 1.84644 -0.00013 0.00240 -0.00047 0.00190 1.84834 A10 2.01323 0.00003 -0.00134 -0.00061 -0.00222 2.01101 A11 1.90689 -0.00006 -0.00218 -0.00023 -0.00235 1.90454 A12 1.90554 -0.00007 0.00054 -0.00007 0.00055 1.90609 A13 1.88402 0.00006 -0.00230 -0.00028 -0.00250 1.88151 A14 1.90483 -0.00003 0.00465 0.00080 0.00553 1.91036 A15 1.84155 0.00007 0.00078 0.00048 0.00123 1.84278 A16 2.14843 -0.00002 -0.00147 -0.00042 -0.00209 2.14634 A17 2.00668 -0.00006 0.00037 0.00029 0.00076 2.00744 A18 2.12794 0.00007 0.00105 0.00012 0.00126 2.12920 A19 2.11086 -0.00010 -0.00010 -0.00021 -0.00041 2.11045 A20 2.13128 0.00013 0.00000 0.00029 0.00034 2.13162 A21 2.04102 -0.00003 0.00007 -0.00008 0.00003 2.04105 A22 2.11025 0.00003 -0.00058 -0.00010 -0.00073 2.10953 A23 2.13144 0.00006 0.00000 0.00019 0.00021 2.13165 A24 2.04146 -0.00009 0.00055 -0.00011 0.00046 2.04192 D1 0.14165 0.00016 0.00924 0.00717 0.01640 0.15805 D2 2.28208 0.00028 0.00490 0.00694 0.01181 2.29389 D3 -2.00270 0.00014 0.00934 0.00681 0.01617 -1.98653 D4 -3.01578 0.00015 0.00597 0.00627 0.01223 -3.00356 D5 -0.87536 0.00027 0.00163 0.00604 0.00764 -0.86772 D6 1.12305 0.00014 0.00608 0.00591 0.01200 1.13505 D7 0.00613 -0.00011 0.00715 0.00070 0.00784 0.01397 D8 3.13923 -0.00006 0.00230 -0.00070 0.00160 3.14083 D9 -3.11855 -0.00010 0.01062 0.00167 0.01227 -3.10628 D10 0.01456 -0.00005 0.00577 0.00027 0.00603 0.02058 D11 -0.21830 -0.00011 -0.02535 -0.01140 -0.03674 -0.25504 D12 1.90718 -0.00005 -0.03100 -0.01236 -0.04338 1.86380 D13 -2.37014 -0.00004 -0.03097 -0.01195 -0.04289 -2.41303 D14 -2.35874 -0.00017 -0.02381 -0.01157 -0.03537 -2.39411 D15 -0.23326 -0.00011 -0.02946 -0.01253 -0.04200 -0.27527 D16 1.77261 -0.00010 -0.02943 -0.01212 -0.04152 1.73109 D17 1.91440 -0.00009 -0.02485 -0.01112 -0.03599 1.87841 D18 -2.24331 -0.00003 -0.03050 -0.01209 -0.04263 -2.28593 D19 -0.23744 -0.00002 -0.03047 -0.01167 -0.04214 -0.27958 D20 0.17199 0.00000 0.02831 0.00901 0.03730 0.20929 D21 -2.98739 0.00002 0.02485 0.00827 0.03311 -2.95427 D22 -1.96575 0.00001 0.03384 0.00993 0.04378 -1.92197 D23 1.15806 0.00003 0.03037 0.00919 0.03959 1.19765 D24 2.32421 -0.00008 0.03175 0.00910 0.04082 2.36503 D25 -0.83517 -0.00007 0.02829 0.00837 0.03663 -0.79853 D26 -0.02568 0.00006 -0.01284 -0.00123 -0.01406 -0.03974 D27 3.12336 0.00002 -0.00803 -0.00118 -0.00920 3.11416 D28 3.13490 0.00004 -0.00913 -0.00044 -0.00957 3.12533 D29 0.00076 0.00000 -0.00432 -0.00039 -0.00471 -0.00395 D30 -0.07223 -0.00001 -0.00617 -0.00409 -0.01026 -0.08248 D31 3.07743 -0.00006 -0.00155 -0.00277 -0.00432 3.07311 D32 3.06229 0.00003 -0.01074 -0.00414 -0.01487 3.04741 D33 -0.07124 -0.00002 -0.00612 -0.00281 -0.00894 -0.08018 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.060910 0.001800 NO RMS Displacement 0.018409 0.001200 NO Predicted change in Energy=-1.559973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704252 0.400131 0.005705 2 6 0 0.784081 0.288047 -0.129687 3 6 0 1.559846 1.612805 0.028856 4 6 0 0.724436 2.855536 -0.047628 5 6 0 -0.616356 2.837836 -0.005032 6 6 0 -1.348958 1.574892 0.071200 7 1 0 -1.237245 -0.549104 0.028346 8 1 0 1.161510 -0.436205 0.621836 9 1 0 2.081985 1.613975 1.010858 10 1 0 1.286805 3.784409 -0.119460 11 1 0 -1.208355 3.749968 -0.036457 12 1 0 -2.430413 1.636634 0.168756 13 1 0 1.010906 -0.157170 -1.122352 14 1 0 2.361878 1.659490 -0.734917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498676 0.000000 3 C 2.568512 1.543351 0.000000 4 C 2.841303 2.569492 1.499380 0.000000 5 C 2.439313 2.911733 2.497540 1.341585 0.000000 6 C 1.341640 2.499236 2.909360 2.439904 1.462035 7 H 1.088872 2.193526 3.535191 3.930081 3.443542 8 H 2.135449 1.109856 2.169963 3.387443 3.777978 9 H 3.201073 2.177954 1.112187 2.122453 3.132238 10 H 3.928525 3.532334 2.193721 1.088221 2.128642 11 H 3.387817 3.995421 3.497809 2.129745 1.087858 12 H 2.129591 3.498676 3.992783 3.389044 2.182634 13 H 2.127173 1.111329 2.181612 3.211463 3.586983 14 H 3.396419 2.176374 1.108505 2.141053 3.284982 6 7 8 9 10 6 C 0.000000 7 H 2.127364 0.000000 8 H 3.263458 2.473661 0.000000 9 H 3.557507 4.081854 2.280757 0.000000 10 H 3.444643 5.017172 4.287050 2.573075 0.000000 11 H 2.182273 4.299658 4.855270 4.060255 2.496777 12 H 1.087600 2.494157 4.171793 4.590359 4.302757 13 H 3.161260 2.555758 1.772776 2.972331 4.076513 14 H 3.798327 4.291171 2.770127 1.768655 2.459644 11 12 13 14 11 H 0.000000 12 H 2.449840 0.000000 13 H 4.622771 4.089911 0.000000 14 H 4.195772 4.876803 2.296843 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124850 1.420801 -0.013245 2 6 0 1.218518 0.762635 0.077352 3 6 0 1.210414 -0.772206 -0.084300 4 6 0 -0.136549 -1.420079 0.034408 5 6 0 -1.284045 -0.725035 0.030400 6 6 0 -1.277669 0.735145 -0.042950 7 1 0 -0.103745 2.509266 -0.034247 8 1 0 1.886376 1.197203 -0.695239 9 1 0 1.627892 -1.035802 -1.080888 10 1 0 -0.120437 -2.505989 0.103430 11 1 0 -2.255241 -1.211236 0.092216 12 1 0 -2.243781 1.230363 -0.108243 13 1 0 1.671628 1.029292 1.056453 14 1 0 1.902399 -1.220663 0.656527 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0746592 4.9779192 2.6025330 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6877391503 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\retry mos\exercise2_diene_reoptimisationformos_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000766 -0.000373 0.003146 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.315236111000E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0016 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 -0.000953546 -0.000029850 0.000107076 2 6 0.000867464 0.000609863 -0.000054550 3 6 -0.000151803 -0.000420930 0.000583686 4 6 -0.000228314 0.000040165 -0.000062140 5 6 0.000210912 0.000402472 -0.000135366 6 6 0.000079090 -0.000321183 -0.000510653 7 1 0.000242205 0.000016536 0.000589004 8 1 -0.000000825 -0.000589379 -0.000474425 9 1 -0.000005364 0.000051970 -0.000030146 10 1 0.000014625 0.000064459 0.000137601 11 1 -0.000024289 -0.000075302 -0.000056762 12 1 -0.000038001 0.000089656 0.000027631 13 1 -0.000078137 0.000163166 0.000106457 14 1 0.000065984 -0.000001643 -0.000227414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953546 RMS 0.000322476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000627402 RMS 0.000156079 Search for a local minimum. Step number 12 out of a maximum of 81 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 4 5 6 7 8 9 10 11 12 DE= -2.71D-05 DEPred=-1.56D-05 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 1.4270D+00 4.8265D-01 Trust test= 1.74D+00 RLast= 1.61D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00058 0.01642 0.01918 0.02025 0.02160 Eigenvalues --- 0.02480 0.03287 0.04418 0.05116 0.06401 Eigenvalues --- 0.06706 0.10288 0.10749 0.12318 0.12911 Eigenvalues --- 0.15956 0.15990 0.16072 0.16670 0.21470 Eigenvalues --- 0.21829 0.22457 0.33016 0.33699 0.33777 Eigenvalues --- 0.33888 0.34748 0.37065 0.37369 0.38398 Eigenvalues --- 0.38490 0.44632 0.48924 0.66744 0.67097 Eigenvalues --- 0.80936 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.90918901D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67127 -0.20568 -0.44121 -0.30190 0.27752 Iteration 1 RMS(Cart)= 0.02442336 RMS(Int)= 0.00034129 Iteration 2 RMS(Cart)= 0.00038106 RMS(Int)= 0.00012346 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83209 0.00063 -0.00354 -0.00021 -0.00376 2.82832 R2 2.53533 -0.00007 -0.00019 -0.00012 -0.00021 2.53512 R3 2.05767 -0.00012 0.00074 -0.00005 0.00069 2.05836 R4 2.91651 -0.00022 0.00211 0.00005 0.00204 2.91855 R5 2.09732 0.00006 -0.00122 0.00003 -0.00119 2.09613 R6 2.10011 -0.00018 -0.00155 -0.00015 -0.00170 2.09841 R7 2.83342 0.00022 -0.00128 0.00010 -0.00127 2.83215 R8 2.10173 -0.00003 0.00000 0.00016 0.00016 2.10189 R9 2.09477 0.00020 -0.00247 -0.00032 -0.00278 2.09199 R10 2.53523 -0.00013 0.00017 0.00006 0.00024 2.53547 R11 2.05644 0.00005 -0.00011 -0.00007 -0.00017 2.05627 R12 2.76285 0.00023 -0.00010 0.00029 0.00030 2.76315 R13 2.05575 -0.00005 0.00008 -0.00012 -0.00004 2.05572 R14 2.05527 0.00005 -0.00023 -0.00006 -0.00030 2.05497 A1 2.14971 -0.00010 0.00044 -0.00051 -0.00028 2.14943 A2 2.00732 -0.00011 0.00074 0.00031 0.00114 2.00846 A3 2.12597 0.00020 -0.00125 0.00018 -0.00098 2.12500 A4 2.01054 -0.00006 -0.00240 -0.00118 -0.00403 2.00651 A5 1.90218 -0.00007 0.00291 0.00099 0.00401 1.90619 A6 1.88952 -0.00002 0.00157 0.00015 0.00186 1.89137 A7 1.89615 0.00025 -0.00351 -0.00020 -0.00355 1.89260 A8 1.91032 0.00008 -0.00013 0.00079 0.00077 1.91109 A9 1.84834 -0.00020 0.00198 -0.00050 0.00141 1.84975 A10 2.01101 0.00005 -0.00192 -0.00112 -0.00360 2.00741 A11 1.90454 0.00001 -0.00255 -0.00015 -0.00259 1.90195 A12 1.90609 -0.00003 0.00001 0.00015 0.00035 1.90644 A13 1.88151 0.00005 -0.00203 -0.00063 -0.00252 1.87900 A14 1.91036 -0.00012 0.00528 0.00128 0.00674 1.91709 A15 1.84278 0.00004 0.00147 0.00059 0.00199 1.84477 A16 2.14634 0.00007 -0.00181 -0.00092 -0.00310 2.14324 A17 2.00744 -0.00002 0.00039 0.00055 0.00111 2.00855 A18 2.12920 -0.00006 0.00136 0.00035 0.00188 2.13108 A19 2.11045 -0.00006 -0.00036 -0.00026 -0.00079 2.10967 A20 2.13162 0.00009 0.00033 0.00034 0.00075 2.13237 A21 2.04105 -0.00003 -0.00001 -0.00009 -0.00002 2.04103 A22 2.10953 0.00007 -0.00074 -0.00012 -0.00095 2.10857 A23 2.13165 0.00005 0.00026 0.00019 0.00048 2.13213 A24 2.04192 -0.00012 0.00043 -0.00008 0.00039 2.04231 D1 0.15805 0.00022 0.01503 0.01193 0.02692 0.18497 D2 2.29389 0.00046 0.01100 0.01161 0.02253 2.31642 D3 -1.98653 0.00017 0.01566 0.01161 0.02730 -1.95923 D4 -3.00356 0.00024 0.01080 0.01055 0.02131 -2.98225 D5 -0.86772 0.00047 0.00677 0.01022 0.01692 -0.85080 D6 1.13505 0.00019 0.01143 0.01022 0.02169 1.15673 D7 0.01397 -0.00014 0.00553 0.00015 0.00566 0.01962 D8 3.14083 -0.00005 0.00042 -0.00024 0.00018 3.14101 D9 -3.10628 -0.00015 0.01003 0.00163 0.01161 -3.09467 D10 0.02058 -0.00007 0.00492 0.00124 0.00614 0.02672 D11 -0.25504 -0.00013 -0.03194 -0.01827 -0.05020 -0.30524 D12 1.86380 -0.00002 -0.03791 -0.01997 -0.05791 1.80589 D13 -2.41303 0.00001 -0.03755 -0.01927 -0.05677 -2.46980 D14 -2.39411 -0.00019 -0.03134 -0.01858 -0.04990 -2.44401 D15 -0.27527 -0.00008 -0.03731 -0.02029 -0.05761 -0.33288 D16 1.73109 -0.00005 -0.03694 -0.01958 -0.05647 1.67462 D17 1.87841 -0.00013 -0.03170 -0.01830 -0.05004 1.82837 D18 -2.28593 -0.00002 -0.03767 -0.02001 -0.05775 -2.34369 D19 -0.27958 0.00001 -0.03730 -0.01930 -0.05661 -0.33619 D20 0.20929 -0.00001 0.03217 0.01452 0.04665 0.25595 D21 -2.95427 0.00002 0.02823 0.01335 0.04157 -2.91270 D22 -1.92197 -0.00010 0.03834 0.01594 0.05430 -1.86767 D23 1.19765 -0.00007 0.03440 0.01477 0.04921 1.24686 D24 2.36503 -0.00011 0.03499 0.01492 0.04984 2.41487 D25 -0.79853 -0.00008 0.03105 0.01376 0.04475 -0.75378 D26 -0.03974 0.00012 -0.01241 -0.00255 -0.01497 -0.05471 D27 3.11416 0.00006 -0.00852 -0.00172 -0.01024 3.10393 D28 3.12533 0.00009 -0.00819 -0.00131 -0.00951 3.11582 D29 -0.00395 0.00003 -0.00430 -0.00048 -0.00478 -0.00873 D30 -0.08248 -0.00003 -0.00796 -0.00553 -0.01348 -0.09597 D31 3.07311 -0.00012 -0.00310 -0.00517 -0.00828 3.06482 D32 3.04741 0.00003 -0.01166 -0.00632 -0.01797 3.02944 D33 -0.08018 -0.00005 -0.00680 -0.00596 -0.01277 -0.09295 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.081719 0.001800 NO RMS Displacement 0.024454 0.001200 NO Predicted change in Energy=-2.145555D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701241 0.400086 0.012859 2 6 0 0.783193 0.289505 -0.143005 3 6 0 1.558255 1.612691 0.040619 4 6 0 0.725599 2.854512 -0.062786 5 6 0 -0.614972 2.837150 -0.010218 6 6 0 -1.345852 1.574350 0.085501 7 1 0 -1.234661 -0.549235 0.039092 8 1 0 1.172864 -0.449490 0.586667 9 1 0 2.041301 1.612811 1.042524 10 1 0 1.288625 3.780790 -0.157843 11 1 0 -1.208193 3.748056 -0.051832 12 1 0 -2.425680 1.635923 0.198263 13 1 0 0.999192 -0.130121 -1.148147 14 1 0 2.387438 1.654217 -0.691673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496685 0.000000 3 C 2.564470 1.544429 0.000000 4 C 2.840036 2.566908 1.498709 0.000000 5 C 2.438700 2.909123 2.494955 1.341714 0.000000 6 C 1.341528 2.497173 2.904707 2.439614 1.462195 7 H 1.089236 2.192801 3.531898 3.929185 3.442971 8 H 2.136189 1.109224 2.167784 3.396803 3.788751 9 H 3.170560 2.177029 1.112271 2.120049 3.108547 10 H 3.926559 3.527712 2.193796 1.088129 2.129772 11 H 3.386753 3.991931 3.495936 2.130280 1.087839 12 H 2.129638 3.496594 3.987120 3.388755 2.182905 13 H 2.126153 1.110429 2.182455 3.187616 3.564422 14 H 3.407220 2.176483 1.107033 2.144275 3.298209 6 7 8 9 10 6 C 0.000000 7 H 2.127000 0.000000 8 H 3.269713 2.471024 0.000000 9 H 3.519969 4.051326 2.283654 0.000000 10 H 3.445005 5.015463 4.296855 2.589891 0.000000 11 H 2.182387 4.298334 4.867906 4.039320 2.499282 12 H 1.087444 2.493748 4.177239 4.546123 4.303873 13 H 3.150609 2.564233 1.772495 2.987113 4.044712 14 H 3.814162 4.302187 2.744982 1.768888 2.452484 11 12 13 14 11 H 0.000000 12 H 2.450699 0.000000 13 H 4.595075 4.081848 0.000000 14 H 4.209765 4.894734 2.306394 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107622 1.420929 -0.014170 2 6 0 1.225200 0.748314 0.091851 3 6 0 1.199386 -0.783751 -0.101471 4 6 0 -0.150639 -1.418194 0.043591 5 6 0 -1.290792 -0.710969 0.034609 6 6 0 -1.267828 0.748478 -0.051980 7 1 0 -0.075090 2.509496 -0.034090 8 1 0 1.915291 1.185057 -0.658753 9 1 0 1.578675 -1.026360 -1.118540 10 1 0 -0.143601 -2.502779 0.131056 11 1 0 -2.267210 -1.185176 0.106226 12 1 0 -2.227610 1.253916 -0.128705 13 1 0 1.660808 0.989340 1.084425 14 1 0 1.912507 -1.252335 0.603801 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0771209 4.9850362 2.6086600 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7344521648 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\retry mos\exercise2_diene_reoptimisationformos_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.001074 -0.000365 0.005465 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.314937118105E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0016 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 -0.002263906 -0.000596725 0.000085117 2 6 0.002338617 0.001385636 0.000149596 3 6 -0.000545400 -0.001334336 0.000873722 4 6 -0.000335845 0.000486015 -0.000054477 5 6 0.000197090 0.000559256 -0.000260080 6 6 -0.000068502 0.000024075 -0.000584220 7 1 0.000319598 0.000074862 0.000805472 8 1 -0.000029993 -0.000968676 -0.000402353 9 1 0.000238621 0.000130954 0.000045378 10 1 -0.000097862 0.000110379 0.000244605 11 1 0.000009984 -0.000085973 -0.000126589 12 1 -0.000084535 0.000102523 0.000071614 13 1 -0.000027165 -0.000009578 -0.000314542 14 1 0.000349297 0.000121588 -0.000533244 ------------------------------------------------------------------- Cartesian Forces: Max 0.002338617 RMS 0.000680368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001970927 RMS 0.000334034 Search for a local minimum. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -2.99D-05 DEPred=-2.15D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 1.4270D+00 6.4098D-01 Trust test= 1.39D+00 RLast= 2.14D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.01492 0.01884 0.02033 0.02163 Eigenvalues --- 0.02394 0.03257 0.04407 0.05102 0.06397 Eigenvalues --- 0.06648 0.10309 0.10723 0.12196 0.12846 Eigenvalues --- 0.15893 0.16013 0.16054 0.16423 0.21460 Eigenvalues --- 0.21750 0.22295 0.32784 0.33715 0.33778 Eigenvalues --- 0.33900 0.34677 0.37104 0.37367 0.38409 Eigenvalues --- 0.39908 0.44999 0.49168 0.66789 0.68872 Eigenvalues --- 0.97417 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.14243312D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62254 0.00000 -0.94989 0.00000 0.32735 Iteration 1 RMS(Cart)= 0.03269391 RMS(Int)= 0.00058959 Iteration 2 RMS(Cart)= 0.00066997 RMS(Int)= 0.00020883 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00020883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82832 0.00197 -0.00291 -0.00046 -0.00342 2.82490 R2 2.53512 0.00038 -0.00030 0.00020 0.00003 2.53515 R3 2.05836 -0.00020 0.00045 0.00001 0.00046 2.05881 R4 2.91855 -0.00044 0.00142 0.00025 0.00147 2.92001 R5 2.09613 0.00037 -0.00105 -0.00010 -0.00115 2.09498 R6 2.09841 0.00028 -0.00208 0.00020 -0.00188 2.09653 R7 2.83215 0.00082 -0.00114 0.00031 -0.00094 2.83121 R8 2.10189 0.00014 0.00000 0.00021 0.00020 2.10209 R9 2.09199 0.00062 -0.00229 -0.00043 -0.00272 2.08927 R10 2.53547 -0.00008 0.00013 0.00019 0.00039 2.53586 R11 2.05627 0.00002 -0.00001 -0.00021 -0.00023 2.05604 R12 2.76315 0.00037 0.00049 0.00032 0.00100 2.76415 R13 2.05572 -0.00007 -0.00011 -0.00011 -0.00022 2.05550 R14 2.05497 0.00010 -0.00017 -0.00011 -0.00029 2.05469 A1 2.14943 -0.00031 -0.00037 -0.00080 -0.00160 2.14783 A2 2.00846 -0.00001 0.00040 0.00083 0.00142 2.00988 A3 2.12500 0.00032 -0.00012 -0.00007 0.00001 2.12501 A4 2.00651 -0.00009 -0.00340 -0.00207 -0.00628 2.00022 A5 1.90619 -0.00014 0.00339 0.00187 0.00550 1.91169 A6 1.89137 -0.00007 0.00161 0.00010 0.00196 1.89333 A7 1.89260 0.00040 -0.00226 -0.00034 -0.00232 1.89028 A8 1.91109 0.00015 0.00106 0.00054 0.00179 1.91288 A9 1.84975 -0.00026 -0.00015 0.00008 -0.00018 1.84957 A10 2.00741 0.00007 -0.00298 -0.00191 -0.00579 2.00162 A11 1.90195 0.00010 -0.00211 -0.00020 -0.00213 1.89981 A12 1.90644 0.00003 -0.00010 0.00028 0.00049 1.90693 A13 1.87900 0.00003 -0.00177 -0.00060 -0.00214 1.87686 A14 1.91709 -0.00022 0.00521 0.00196 0.00746 1.92455 A15 1.84477 -0.00002 0.00210 0.00065 0.00263 1.84741 A16 2.14324 0.00019 -0.00245 -0.00158 -0.00458 2.13866 A17 2.00855 0.00005 0.00068 0.00101 0.00195 2.01050 A18 2.13108 -0.00023 0.00168 0.00054 0.00248 2.13356 A19 2.10967 0.00002 -0.00087 -0.00034 -0.00144 2.10822 A20 2.13237 0.00002 0.00105 0.00033 0.00150 2.13388 A21 2.04103 -0.00004 -0.00023 0.00000 -0.00012 2.04091 A22 2.10857 0.00009 -0.00070 -0.00032 -0.00117 2.10740 A23 2.13213 0.00005 0.00072 0.00021 0.00101 2.13314 A24 2.04231 -0.00014 -0.00010 0.00010 0.00008 2.04239 D1 0.18497 0.00028 0.02457 0.01759 0.04208 0.22706 D2 2.31642 0.00063 0.02184 0.01712 0.03883 2.35525 D3 -1.95923 0.00021 0.02432 0.01825 0.04262 -1.91662 D4 -2.98225 0.00032 0.01973 0.01570 0.03537 -2.94688 D5 -0.85080 0.00067 0.01700 0.01523 0.03212 -0.81869 D6 1.15673 0.00025 0.01948 0.01636 0.03590 1.19263 D7 0.01962 -0.00016 0.00287 -0.00031 0.00252 0.02214 D8 3.14101 -0.00005 -0.00110 -0.00073 -0.00184 3.13917 D9 -3.09467 -0.00020 0.00802 0.00169 0.00965 -3.08502 D10 0.02672 -0.00009 0.00404 0.00128 0.00529 0.03201 D11 -0.30524 -0.00014 -0.04246 -0.02605 -0.06848 -0.37372 D12 1.80589 0.00002 -0.04840 -0.02828 -0.07672 1.72916 D13 -2.46980 0.00008 -0.04711 -0.02746 -0.07449 -2.54429 D14 -2.44401 -0.00020 -0.04280 -0.02679 -0.06953 -2.51354 D15 -0.33288 -0.00003 -0.04874 -0.02901 -0.07777 -0.41065 D16 1.67462 0.00002 -0.04745 -0.02820 -0.07554 1.59908 D17 1.82837 -0.00018 -0.04195 -0.02698 -0.06900 1.75937 D18 -2.34369 -0.00002 -0.04789 -0.02921 -0.07724 -2.42093 D19 -0.33619 0.00003 -0.04660 -0.02839 -0.07501 -0.41120 D20 0.25595 -0.00002 0.03768 0.01998 0.05759 0.31354 D21 -2.91270 0.00002 0.03366 0.01866 0.05228 -2.86042 D22 -1.86767 -0.00022 0.04371 0.02194 0.06569 -1.80198 D23 1.24686 -0.00018 0.03969 0.02062 0.06039 1.30725 D24 2.41487 -0.00010 0.03953 0.02049 0.05988 2.47475 D25 -0.75378 -0.00006 0.03551 0.01917 0.05458 -0.69920 D26 -0.05471 0.00021 -0.01081 -0.00276 -0.01357 -0.06828 D27 3.10393 0.00011 -0.00788 -0.00187 -0.00974 3.09419 D28 3.11582 0.00016 -0.00649 -0.00136 -0.00788 3.10794 D29 -0.00873 0.00006 -0.00357 -0.00047 -0.00405 -0.01278 D30 -0.09597 -0.00007 -0.01135 -0.00814 -0.01947 -0.11543 D31 3.06482 -0.00018 -0.00757 -0.00774 -0.01534 3.04949 D32 3.02944 0.00003 -0.01412 -0.00898 -0.02308 3.00636 D33 -0.09295 -0.00008 -0.01034 -0.00859 -0.01895 -0.11191 Item Value Threshold Converged? Maximum Force 0.001971 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.109636 0.001800 NO RMS Displacement 0.032761 0.001200 NO Predicted change in Energy=-2.235186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697041 0.399758 0.024411 2 6 0 0.782375 0.292280 -0.161114 3 6 0 1.555729 1.612061 0.057427 4 6 0 0.727462 2.852835 -0.080728 5 6 0 -0.612977 2.836276 -0.019905 6 6 0 -1.341459 1.573790 0.102585 7 1 0 -1.229400 -0.550080 0.061344 8 1 0 1.188882 -0.468843 0.534928 9 1 0 1.987848 1.609939 1.082442 10 1 0 1.291655 3.775100 -0.202708 11 1 0 -1.208076 3.744942 -0.077526 12 1 0 -2.418804 1.636023 0.235481 13 1 0 0.981720 -0.091051 -1.182958 14 1 0 2.417954 1.648215 -0.633656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494873 0.000000 3 C 2.558465 1.545205 0.000000 4 C 2.838635 2.562405 1.498209 0.000000 5 C 2.438370 2.904972 2.491579 1.341920 0.000000 6 C 1.341542 2.494490 2.897793 2.439261 1.462724 7 H 1.089478 2.192327 3.525877 3.928017 3.442961 8 H 2.138177 1.108615 2.166275 3.409616 3.805041 9 H 3.129312 2.176194 1.112379 2.118095 3.079506 10 H 3.924210 3.520104 2.194570 1.088010 2.131297 11 H 3.385528 3.986196 3.493710 2.131237 1.087721 12 H 2.130110 3.494350 3.978592 3.388157 2.183310 13 H 2.125294 1.109436 2.183720 3.153732 3.530580 14 H 3.419779 2.176459 1.105592 2.148162 3.312811 6 7 8 9 10 6 C 0.000000 7 H 2.127224 0.000000 8 H 3.280532 2.465556 0.000000 9 H 3.470694 4.007368 2.293349 0.000000 10 H 3.445614 5.013244 4.308795 2.612321 0.000000 11 H 2.182689 4.297319 4.886357 4.014685 2.503045 12 H 1.087293 2.494805 4.187544 4.487383 4.305248 13 H 3.133924 2.578381 1.771094 3.006276 4.000509 14 H 3.831550 4.314941 2.712589 1.769591 2.444975 11 12 13 14 11 H 0.000000 12 H 2.451810 0.000000 13 H 4.553244 4.069192 0.000000 14 H 4.225356 4.914242 2.321539 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079937 1.421305 -0.017368 2 6 0 1.235977 0.724086 0.112635 3 6 0 1.181743 -0.801852 -0.124495 4 6 0 -0.173684 -1.414900 0.053333 5 6 0 -1.301669 -0.688080 0.041894 6 6 0 -1.251899 0.770029 -0.062994 7 1 0 -0.027242 2.509236 -0.041678 8 1 0 1.959931 1.162241 -0.603561 9 1 0 1.512563 -1.015919 -1.164746 10 1 0 -0.181789 -2.497514 0.161251 11 1 0 -2.286122 -1.142552 0.128178 12 1 0 -2.201580 1.291315 -0.155579 13 1 0 1.644341 0.929334 1.123555 14 1 0 1.916712 -1.299664 0.534549 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0803898 4.9937528 2.6176982 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7946040093 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\retry mos\exercise2_diene_reoptimisationformos_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.001529 -0.000306 0.008898 Ang= -1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.314441127817E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0016 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 -0.003579170 -0.001069830 0.000065632 2 6 0.003807189 0.001947144 0.000495999 3 6 -0.000936430 -0.002210215 0.001025207 4 6 -0.000437220 0.000988710 -0.000044254 5 6 0.000179430 0.000509995 -0.000365499 6 6 -0.000157438 0.000400134 -0.000641009 7 1 0.000350525 0.000165946 0.000992637 8 1 -0.000081473 -0.001218018 -0.000296963 9 1 0.000479853 0.000196979 0.000114626 10 1 -0.000236920 0.000126779 0.000344741 11 1 0.000061565 -0.000079943 -0.000200719 12 1 -0.000099433 0.000078928 0.000121387 13 1 0.000009733 -0.000088269 -0.000850076 14 1 0.000639790 0.000251660 -0.000761709 ------------------------------------------------------------------- Cartesian Forces: Max 0.003807189 RMS 0.001052760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003304649 RMS 0.000527032 Search for a local minimum. Step number 14 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -4.96D-05 DEPred=-2.24D-05 R= 2.22D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 1.4270D+00 8.5150D-01 Trust test= 2.22D+00 RLast= 2.84D-01 DXMaxT set to 8.51D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00031 0.01249 0.01859 0.02041 0.02167 Eigenvalues --- 0.02319 0.03218 0.04398 0.05069 0.06415 Eigenvalues --- 0.06602 0.10265 0.10683 0.11568 0.12767 Eigenvalues --- 0.15805 0.16033 0.16039 0.16248 0.21405 Eigenvalues --- 0.21632 0.22154 0.32542 0.33732 0.33779 Eigenvalues --- 0.33909 0.34640 0.37110 0.37367 0.38387 Eigenvalues --- 0.40426 0.45397 0.48975 0.66734 0.69468 Eigenvalues --- 1.14191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.39074923D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.04136 0.00000 -4.92858 0.00000 2.88722 Iteration 1 RMS(Cart)= 0.05181792 RMS(Int)= 0.00143038 Iteration 2 RMS(Cart)= 0.00167885 RMS(Int)= 0.00044808 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00044808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82490 0.00330 0.00037 0.00090 0.00088 2.82578 R2 2.53515 0.00069 -0.00050 0.00116 0.00007 2.53521 R3 2.05881 -0.00028 -0.00105 -0.00018 -0.00123 2.05758 R4 2.92001 -0.00065 -0.00259 0.00006 -0.00228 2.91774 R5 2.09498 0.00062 -0.00054 -0.00007 -0.00061 2.09437 R6 2.09653 0.00082 -0.00264 0.00228 -0.00036 2.09616 R7 2.83121 0.00138 0.00025 0.00155 0.00237 2.83358 R8 2.10209 0.00029 -0.00109 0.00077 -0.00032 2.10177 R9 2.08927 0.00098 0.00012 -0.00012 -0.00001 2.08926 R10 2.53586 -0.00007 -0.00056 0.00097 0.00075 2.53661 R11 2.05604 -0.00005 0.00022 -0.00090 -0.00068 2.05536 R12 2.76415 0.00038 0.00338 -0.00027 0.00287 2.76702 R13 2.05550 -0.00009 -0.00110 0.00011 -0.00099 2.05450 R14 2.05469 0.00012 0.00003 -0.00023 -0.00020 2.05449 A1 2.14783 -0.00053 -0.00558 -0.00152 -0.00719 2.14064 A2 2.00988 0.00016 0.00000 0.00261 0.00272 2.01260 A3 2.12501 0.00038 0.00528 -0.00111 0.00427 2.12928 A4 2.00022 -0.00011 -0.00936 -0.00300 -0.01158 1.98864 A5 1.91169 -0.00019 0.00790 0.00192 0.00982 1.92151 A6 1.89333 -0.00013 0.00000 -0.00074 -0.00095 1.89239 A7 1.89028 0.00049 0.00766 -0.00091 0.00648 1.89676 A8 1.91288 0.00016 0.00390 -0.00070 0.00300 1.91588 A9 1.84957 -0.00024 -0.01063 0.00401 -0.00645 1.84311 A10 2.00162 0.00005 -0.00940 -0.00302 -0.01036 1.99126 A11 1.89981 0.00019 0.00252 -0.00019 0.00209 1.90190 A12 1.90693 0.00011 -0.00168 0.00217 -0.00014 1.90679 A13 1.87686 0.00003 0.00368 -0.00081 0.00251 1.87937 A14 1.92455 -0.00030 0.00109 0.00273 0.00313 1.92768 A15 1.84741 -0.00008 0.00456 -0.00083 0.00388 1.85129 A16 2.13866 0.00027 -0.00585 -0.00294 -0.00691 2.13174 A17 2.01050 0.00013 0.00276 0.00241 0.00431 2.01481 A18 2.13356 -0.00040 0.00291 0.00054 0.00259 2.13615 A19 2.10822 0.00016 -0.00338 0.00006 -0.00223 2.10600 A20 2.13388 -0.00010 0.00415 -0.00054 0.00317 2.13704 A21 2.04091 -0.00005 -0.00084 0.00044 -0.00085 2.04006 A22 2.10740 0.00012 -0.00064 -0.00066 -0.00122 2.10618 A23 2.13314 0.00001 0.00289 -0.00042 0.00257 2.13571 A24 2.04239 -0.00013 -0.00234 0.00104 -0.00120 2.04120 D1 0.22706 0.00031 0.07336 0.01929 0.09280 0.31985 D2 2.35525 0.00074 0.08286 0.01745 0.10050 2.45576 D3 -1.91662 0.00027 0.07483 0.02285 0.09757 -1.81905 D4 -2.94688 0.00039 0.06800 0.01866 0.08685 -2.86003 D5 -0.81869 0.00081 0.07751 0.01683 0.09455 -0.72413 D6 1.19263 0.00035 0.06947 0.02222 0.09162 1.28425 D7 0.02214 -0.00016 -0.02624 0.00362 -0.02252 -0.00038 D8 3.13917 -0.00003 -0.01493 0.00184 -0.01311 3.12607 D9 -3.08502 -0.00023 -0.02056 0.00422 -0.01613 -3.10115 D10 0.03201 -0.00010 -0.00925 0.00244 -0.00671 0.02530 D11 -0.37372 -0.00011 -0.07430 -0.03261 -0.10701 -0.48073 D12 1.72916 0.00009 -0.07333 -0.03581 -0.10914 1.62002 D13 -2.54429 0.00016 -0.06746 -0.03572 -0.10345 -2.64774 D14 -2.51354 -0.00016 -0.08432 -0.03236 -0.11662 -2.63016 D15 -0.41065 0.00004 -0.08335 -0.03556 -0.11876 -0.52941 D16 1.59908 0.00011 -0.07748 -0.03547 -0.11306 1.48601 D17 1.75937 -0.00023 -0.07796 -0.03625 -0.11413 1.64524 D18 -2.42093 -0.00003 -0.07699 -0.03945 -0.11626 -2.53719 D19 -0.41120 0.00004 -0.07112 -0.03937 -0.11057 -0.52177 D20 0.31354 -0.00004 0.03391 0.02631 0.06032 0.37385 D21 -2.86042 0.00002 0.03356 0.02655 0.06012 -2.80030 D22 -1.80198 -0.00033 0.03344 0.02910 0.06253 -1.73945 D23 1.30725 -0.00028 0.03310 0.02934 0.06233 1.36958 D24 2.47475 -0.00009 0.02554 0.02911 0.05487 2.52962 D25 -0.69920 -0.00003 0.02520 0.02935 0.05467 -0.64454 D26 -0.06828 0.00030 0.01555 -0.00365 0.01183 -0.05645 D27 3.09419 0.00017 0.00622 -0.00087 0.00528 3.09947 D28 3.10794 0.00023 0.01598 -0.00394 0.01203 3.11996 D29 -0.01278 0.00010 0.00665 -0.00116 0.00548 -0.00730 D30 -0.11543 -0.00010 -0.02194 -0.01267 -0.03466 -0.15009 D31 3.04949 -0.00023 -0.03273 -0.01096 -0.04364 3.00585 D32 3.00636 0.00002 -0.01301 -0.01532 -0.02842 2.97794 D33 -0.11191 -0.00011 -0.02380 -0.01361 -0.03739 -0.14930 Item Value Threshold Converged? Maximum Force 0.003305 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.185453 0.001800 NO RMS Displacement 0.052036 0.001200 NO Predicted change in Energy=-3.766803D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690837 0.398324 0.051999 2 6 0 0.781670 0.298875 -0.188579 3 6 0 1.551406 1.608647 0.086993 4 6 0 0.731201 2.850572 -0.095446 5 6 0 -0.610173 2.833833 -0.048020 6 6 0 -1.335914 1.572840 0.116933 7 1 0 -1.214348 -0.552809 0.134600 8 1 0 1.216135 -0.506400 0.436791 9 1 0 1.919193 1.597903 1.136578 10 1 0 1.297834 3.768139 -0.236780 11 1 0 -1.208401 3.736828 -0.141405 12 1 0 -2.409043 1.639345 0.278013 13 1 0 0.944684 -0.018266 -1.238944 14 1 0 2.452460 1.643413 -0.552710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495341 0.000000 3 C 2.548285 1.544000 0.000000 4 C 2.838566 2.553895 1.499466 0.000000 5 C 2.438897 2.895340 2.488319 1.342316 0.000000 6 C 1.341578 2.490078 2.887697 2.439399 1.464245 7 H 1.088825 2.194060 3.510492 3.926969 3.444956 8 H 2.145490 1.108293 2.169835 3.433321 3.837655 9 H 3.070433 2.176574 1.112211 2.120941 3.054257 10 H 3.923501 3.507783 2.198303 1.087647 2.132850 11 H 3.383916 3.972673 3.492542 2.132983 1.087197 12 H 2.131537 3.492165 3.965172 3.386396 2.183812 13 H 2.124855 1.109242 2.184734 3.095705 3.459819 14 H 3.434565 2.175296 1.105589 2.151524 3.324384 6 7 8 9 10 6 C 0.000000 7 H 2.129196 0.000000 8 H 3.307340 2.449637 0.000000 9 H 3.411162 3.930472 2.326389 0.000000 10 H 3.446894 5.011943 4.328054 2.642371 0.000000 11 H 2.183080 4.298511 4.921144 3.998760 2.508244 12 H 1.087187 2.500680 4.215607 4.412764 4.305545 13 H 3.093727 2.614150 1.766365 3.033937 3.932672 14 H 3.847750 4.329119 2.670076 1.772044 2.438736 11 12 13 14 11 H 0.000000 12 H 2.452935 0.000000 13 H 4.465545 4.036870 0.000000 14 H 4.237152 4.931970 2.346376 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047262 1.421624 -0.032481 2 6 0 1.245362 0.692330 0.149999 3 6 0 1.161279 -0.818353 -0.157737 4 6 0 -0.199349 -1.411515 0.054982 5 6 0 -1.312474 -0.661357 0.060513 6 6 0 -1.232537 0.794527 -0.073743 7 1 0 0.034341 2.505704 -0.092903 8 1 0 2.029963 1.141917 -0.490770 9 1 0 1.440758 -0.986862 -1.220991 10 1 0 -0.224625 -2.492505 0.172443 11 1 0 -2.304594 -1.090719 0.176018 12 1 0 -2.170839 1.330686 -0.192485 13 1 0 1.589255 0.844105 1.193608 14 1 0 1.915634 -1.355865 0.445883 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0831781 5.0039262 2.6323507 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8671475528 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\retry mos\exercise2_diene_reoptimisationformos_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.002595 0.000572 0.010187 Ang= -1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.312070210666E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0016 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 -0.003487255 -0.001329758 -0.000008008 2 6 0.003939817 0.001274822 0.000794746 3 6 -0.000831685 -0.001931176 0.000511015 4 6 -0.000604828 0.000757935 -0.000144496 5 6 0.000251538 -0.000116406 -0.000203458 6 6 -0.000121004 0.000994550 -0.000361344 7 1 0.000143496 0.000226771 0.000743469 8 1 -0.000206960 -0.000641443 0.000020564 9 1 0.000509862 0.000261053 0.000101250 10 1 -0.000273516 0.000007722 0.000308524 11 1 0.000127168 0.000088565 -0.000192909 12 1 -0.000050256 -0.000043490 0.000139161 13 1 -0.000044193 0.000171088 -0.001278231 14 1 0.000647814 0.000279767 -0.000430280 ------------------------------------------------------------------- Cartesian Forces: Max 0.003939817 RMS 0.001007416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003411336 RMS 0.000517060 Search for a local minimum. Step number 15 out of a maximum of 81 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 14 15 DE= -2.37D-04 DEPred=-3.77D-04 R= 6.29D-01 TightC=F SS= 1.41D+00 RLast= 4.41D-01 DXNew= 1.4320D+00 1.3240D+00 Trust test= 6.29D-01 RLast= 4.41D-01 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00460 0.01785 0.02013 0.02071 Eigenvalues --- 0.02176 0.03016 0.04340 0.05013 0.06480 Eigenvalues --- 0.06546 0.08352 0.10311 0.10630 0.12692 Eigenvalues --- 0.15678 0.15956 0.16076 0.16091 0.21011 Eigenvalues --- 0.21579 0.22008 0.31200 0.33705 0.33773 Eigenvalues --- 0.33852 0.34577 0.35556 0.37113 0.37392 Eigenvalues --- 0.38431 0.43788 0.47214 0.59241 0.66781 Eigenvalues --- 0.73311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.63698676D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40680 5.70444 -9.81057 1.49103 3.20831 Iteration 1 RMS(Cart)= 0.03044507 RMS(Int)= 0.00185820 Iteration 2 RMS(Cart)= 0.00065227 RMS(Int)= 0.00177446 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00177446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82578 0.00341 0.00868 -0.00015 0.00858 2.83436 R2 2.53521 0.00078 0.00108 -0.00009 -0.00046 2.53476 R3 2.05758 -0.00021 -0.00207 -0.00002 -0.00209 2.05549 R4 2.91774 -0.00061 -0.00603 0.00019 -0.00413 2.91360 R5 2.09437 0.00040 0.00265 -0.00123 0.00142 2.09579 R6 2.09616 0.00115 0.00229 0.00144 0.00373 2.09990 R7 2.83358 0.00102 0.00268 0.00023 0.00420 2.83778 R8 2.10177 0.00026 -0.00062 -0.00019 -0.00082 2.10096 R9 2.08926 0.00079 0.00632 -0.00082 0.00549 2.09475 R10 2.53661 -0.00029 -0.00061 -0.00005 -0.00092 2.53569 R11 2.05536 -0.00018 0.00061 -0.00090 -0.00029 2.05506 R12 2.76702 0.00000 0.00195 -0.00123 -0.00088 2.76614 R13 2.05450 0.00002 -0.00051 0.00028 -0.00024 2.05427 R14 2.05449 0.00007 0.00075 -0.00036 0.00039 2.05487 A1 2.14064 -0.00069 -0.00298 -0.00102 -0.00120 2.13945 A2 2.01260 0.00044 -0.00262 0.00279 -0.00108 2.01152 A3 2.12928 0.00026 0.00557 -0.00173 0.00257 2.13185 A4 1.98864 0.00003 0.00196 -0.00145 0.00683 1.99547 A5 1.92151 -0.00020 -0.00442 0.00179 -0.00433 1.91718 A6 1.89239 -0.00014 -0.00333 -0.00124 -0.00651 1.88587 A7 1.89676 0.00028 0.01238 -0.00091 0.00915 1.90591 A8 1.91588 -0.00006 0.00188 -0.00348 -0.00301 1.91287 A9 1.84311 0.00008 -0.00982 0.00585 -0.00304 1.84007 A10 1.99126 -0.00017 0.00058 -0.00232 0.00630 1.99756 A11 1.90190 0.00033 0.00758 -0.00057 0.00559 1.90749 A12 1.90679 0.00022 -0.00081 0.00165 -0.00199 1.90480 A13 1.87937 -0.00001 0.00746 0.00013 0.00559 1.88496 A14 1.92768 -0.00016 -0.01314 0.00187 -0.01387 1.91381 A15 1.85129 -0.00020 -0.00215 -0.00072 -0.00193 1.84936 A16 2.13174 0.00043 0.00197 -0.00152 0.00575 2.13749 A17 2.01481 0.00001 -0.00020 0.00119 -0.00155 2.01326 A18 2.13615 -0.00044 -0.00173 0.00035 -0.00394 2.13222 A19 2.10600 0.00032 -0.00105 0.00056 0.00190 2.10790 A20 2.13704 -0.00034 0.00118 -0.00120 -0.00119 2.13586 A21 2.04006 0.00002 -0.00010 0.00063 -0.00063 2.03943 A22 2.10618 0.00004 0.00155 -0.00064 0.00197 2.10816 A23 2.13571 -0.00007 0.00070 -0.00067 -0.00048 2.13523 A24 2.04120 0.00004 -0.00219 0.00131 -0.00140 2.03980 D1 0.31985 0.00015 -0.01909 0.00951 -0.00877 0.31108 D2 2.45576 0.00039 -0.00492 0.00864 0.00483 2.46058 D3 -1.81905 0.00031 -0.02023 0.01589 -0.00469 -1.82373 D4 -2.86003 0.00026 -0.01013 0.01062 0.00115 -2.85889 D5 -0.72413 0.00051 0.00405 0.00976 0.01475 -0.70939 D6 1.28425 0.00042 -0.01127 0.01700 0.00523 1.28948 D7 -0.00038 -0.00001 -0.02551 0.00101 -0.02417 -0.02455 D8 3.12607 0.00006 -0.00763 0.00101 -0.00658 3.11949 D9 -3.10115 -0.00013 -0.03504 -0.00028 -0.03468 -3.13583 D10 0.02530 -0.00006 -0.01716 -0.00028 -0.01709 0.00820 D11 -0.48073 -0.00001 0.06727 -0.01460 0.05236 -0.42837 D12 1.62002 0.00009 0.08392 -0.01638 0.06789 1.68791 D13 -2.64774 0.00016 0.08502 -0.01665 0.06757 -2.58017 D14 -2.63016 0.00001 0.06178 -0.01523 0.04621 -2.58395 D15 -0.52941 0.00012 0.07843 -0.01701 0.06174 -0.46767 D16 1.48601 0.00018 0.07954 -0.01728 0.06142 1.54743 D17 1.64524 -0.00022 0.06569 -0.01982 0.04641 1.69166 D18 -2.53719 -0.00011 0.08234 -0.02160 0.06194 -2.47525 D19 -0.52177 -0.00005 0.08344 -0.02187 0.06162 -0.46015 D20 0.37385 0.00002 -0.08037 0.01057 -0.06921 0.30464 D21 -2.80030 0.00001 -0.07001 0.01124 -0.05847 -2.85877 D22 -1.73945 -0.00028 -0.09696 0.01269 -0.08454 -1.82399 D23 1.36958 -0.00028 -0.08659 0.01336 -0.07379 1.29579 D24 2.52962 0.00005 -0.09168 0.01250 -0.07803 2.45159 D25 -0.64454 0.00005 -0.08131 0.01316 -0.06728 -0.71182 D26 -0.05645 0.00020 0.03905 -0.00025 0.03890 -0.01755 D27 3.09947 0.00011 0.02469 0.00032 0.02494 3.12442 D28 3.11996 0.00020 0.02800 -0.00098 0.02737 -3.13585 D29 -0.00730 0.00011 0.01364 -0.00041 0.01341 0.00612 D30 -0.15009 -0.00009 0.01734 -0.00626 0.01089 -0.13921 D31 3.00585 -0.00016 0.00030 -0.00625 -0.00578 3.00007 D32 2.97794 -0.00001 0.03103 -0.00682 0.02409 3.00203 D33 -0.14930 -0.00008 0.01399 -0.00680 0.00743 -0.14187 Item Value Threshold Converged? Maximum Force 0.003411 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.123545 0.001800 NO RMS Displacement 0.030425 0.001200 NO Predicted change in Energy=-6.597130D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696391 0.398037 0.051176 2 6 0 0.783043 0.296648 -0.173845 3 6 0 1.555015 1.607581 0.076548 4 6 0 0.729021 2.853082 -0.070183 5 6 0 -0.612546 2.834062 -0.051856 6 6 0 -1.341775 1.573157 0.093042 7 1 0 -1.216727 -0.551911 0.151103 8 1 0 1.207131 -0.504183 0.465528 9 1 0 1.977232 1.594510 1.104951 10 1 0 1.293621 3.776998 -0.171403 11 1 0 -1.208813 3.738477 -0.142551 12 1 0 -2.417530 1.641198 0.236370 13 1 0 0.950021 -0.040352 -1.219481 14 1 0 2.424566 1.653942 -0.609378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499880 0.000000 3 C 2.555870 1.541812 0.000000 4 C 2.841438 2.559104 1.501688 0.000000 5 C 2.439644 2.898451 2.493805 1.341827 0.000000 6 C 1.341335 2.493101 2.897042 2.439887 1.463780 7 H 1.087721 2.196526 3.514473 3.927961 3.445438 8 H 2.146878 1.109044 2.175288 3.433191 3.837028 9 H 3.112917 2.178498 1.111779 2.126729 3.095423 10 H 3.927730 3.517602 2.199130 1.087492 2.129998 11 H 3.385061 3.976764 3.496779 2.131751 1.087072 12 H 2.131212 3.495677 3.975901 3.385768 2.182651 13 H 2.125424 1.111218 2.182062 3.121167 3.473790 14 H 3.428412 2.174060 1.108496 2.145586 3.305687 6 7 8 9 10 6 C 0.000000 7 H 2.129536 0.000000 8 H 3.309231 2.444633 0.000000 9 H 3.469903 3.964634 2.325173 0.000000 10 H 3.445600 5.014510 4.329165 2.619095 0.000000 11 H 2.182153 4.300433 4.920031 4.037789 2.502897 12 H 1.087392 2.501784 4.218215 4.480017 4.301228 13 H 3.094908 2.614382 1.766493 3.021741 3.973498 14 H 3.832134 4.324713 2.700940 1.772729 2.445040 11 12 13 14 11 H 0.000000 12 H 2.450134 0.000000 13 H 4.483290 4.035779 0.000000 14 H 4.214814 4.915420 2.327475 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091766 1.421905 -0.039096 2 6 0 1.226949 0.729616 0.138007 3 6 0 1.190257 -0.787003 -0.137138 4 6 0 -0.161501 -1.417677 0.036258 5 6 0 -1.294067 -0.698533 0.061282 6 6 0 -1.258091 0.759767 -0.060037 7 1 0 -0.039674 2.505195 -0.122202 8 1 0 1.989998 1.200378 -0.514770 9 1 0 1.528203 -0.979631 -1.178646 10 1 0 -0.162236 -2.502000 0.119226 11 1 0 -2.273076 -1.158073 0.171234 12 1 0 -2.213444 1.267656 -0.168532 13 1 0 1.574482 0.911526 1.177687 14 1 0 1.925071 -1.293496 0.520340 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0775512 4.9911404 2.6214870 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7819949737 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\retry mos\exercise2_diene_reoptimisationformos_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 0.001194 0.001138 -0.014502 Ang= 1.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.311811528127E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 1.0016 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 -0.000175750 -0.000642489 0.000081572 2 6 0.000614093 -0.000027734 0.000042564 3 6 -0.000314144 0.000135588 0.000162046 4 6 -0.000014200 -0.000701508 -0.000477308 5 6 0.000067152 -0.000281478 0.000130364 6 6 -0.000093493 0.000646841 0.000072702 7 1 -0.000074678 -0.000049992 0.000095128 8 1 -0.000107218 0.000268422 0.000016850 9 1 0.000037391 0.000260519 -0.000018236 10 1 0.000096319 -0.000034042 0.000065770 11 1 0.000039809 0.000254432 -0.000016415 12 1 -0.000060706 -0.000097488 0.000028114 13 1 -0.000144439 0.000316898 -0.000491698 14 1 0.000129864 -0.000047970 0.000308548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701508 RMS 0.000265920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000611530 RMS 0.000171051 Search for a local minimum. Step number 16 out of a maximum of 81 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 13 14 15 16 DE= -2.59D-05 DEPred=-6.60D-05 R= 3.92D-01 Trust test= 3.92D-01 RLast= 2.64D-01 DXMaxT set to 1.32D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00569 0.01789 0.02016 0.02085 Eigenvalues --- 0.02184 0.03010 0.04312 0.04973 0.06452 Eigenvalues --- 0.06631 0.08472 0.10480 0.10679 0.12752 Eigenvalues --- 0.15694 0.15972 0.16093 0.16129 0.21062 Eigenvalues --- 0.21759 0.22123 0.31270 0.33701 0.33775 Eigenvalues --- 0.33889 0.34609 0.35560 0.37116 0.37417 Eigenvalues --- 0.38464 0.43932 0.47629 0.58791 0.66768 Eigenvalues --- 0.73222 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.22736766D-05. DidBck=T Rises=F En-DIIS coefs: 0.55705 0.44295 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11661602 RMS(Int)= 0.06940016 Iteration 2 RMS(Cart)= 0.06598013 RMS(Int)= 0.00494086 Iteration 3 RMS(Cart)= 0.00276863 RMS(Int)= 0.00426901 Iteration 4 RMS(Cart)= 0.00000222 RMS(Int)= 0.00426901 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00426901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83436 0.00040 -0.00380 0.00748 0.00187 2.83623 R2 2.53476 0.00045 0.00020 0.00272 0.00474 2.53950 R3 2.05549 0.00009 0.00092 -0.00415 -0.00322 2.05227 R4 2.91360 -0.00021 0.00183 -0.00878 -0.01112 2.90249 R5 2.09579 -0.00023 -0.00063 -0.00244 -0.00307 2.09272 R6 2.09990 0.00034 -0.00165 0.00295 0.00130 2.10120 R7 2.83778 -0.00061 -0.00186 0.00645 0.00325 2.84103 R8 2.10096 -0.00001 0.00036 0.00091 0.00127 2.10223 R9 2.09475 -0.00009 -0.00243 -0.00036 -0.00279 2.09196 R10 2.53569 -0.00009 0.00041 0.00150 0.00426 2.53995 R11 2.05506 0.00001 0.00013 -0.00314 -0.00301 2.05205 R12 2.76614 -0.00008 0.00039 0.00605 0.01021 2.77635 R13 2.05427 0.00019 0.00010 -0.00128 -0.00118 2.05309 R14 2.05487 0.00006 -0.00017 -0.00039 -0.00056 2.05431 A1 2.13945 -0.00028 0.00053 -0.02577 -0.03521 2.10424 A2 2.01152 0.00019 0.00048 0.01265 0.01804 2.02956 A3 2.13185 0.00008 -0.00114 0.01282 0.01670 2.14855 A4 1.99547 0.00020 -0.00303 -0.03518 -0.05559 1.93988 A5 1.91718 -0.00014 0.00192 0.02374 0.03160 1.94878 A6 1.88587 -0.00001 0.00288 -0.00555 0.00234 1.88822 A7 1.90591 -0.00011 -0.00405 0.01631 0.01912 1.92502 A8 1.91287 -0.00016 0.00133 0.00739 0.01153 1.92439 A9 1.84007 0.00024 0.00135 -0.00463 -0.00568 1.83440 A10 1.99756 -0.00018 -0.00279 -0.03553 -0.05519 1.94237 A11 1.90749 0.00029 -0.00248 0.01019 0.01043 1.91792 A12 1.90480 0.00003 0.00088 0.00548 0.01290 1.91771 A13 1.88496 -0.00006 -0.00248 0.00210 0.00443 1.88940 A14 1.91381 0.00006 0.00614 0.01377 0.02538 1.93919 A15 1.84936 -0.00015 0.00086 0.00712 0.00564 1.85499 A16 2.13749 0.00032 -0.00255 -0.02031 -0.03184 2.10565 A17 2.01326 -0.00027 0.00069 0.01268 0.01779 2.03105 A18 2.13222 -0.00006 0.00174 0.00741 0.01368 2.14589 A19 2.10790 0.00003 -0.00084 -0.00626 -0.01113 2.09676 A20 2.13586 -0.00019 0.00053 0.00551 0.00807 2.14392 A21 2.03943 0.00016 0.00028 0.00076 0.00307 2.04249 A22 2.10816 -0.00016 -0.00087 -0.00558 -0.01116 2.09700 A23 2.13523 -0.00002 0.00021 0.00573 0.00830 2.14352 A24 2.03980 0.00019 0.00062 -0.00020 0.00278 2.04258 D1 0.31108 0.00005 0.00389 0.26599 0.26669 0.57777 D2 2.46058 -0.00007 -0.00214 0.28032 0.27485 2.73543 D3 -1.82373 0.00013 0.00208 0.28423 0.28634 -1.53740 D4 -2.85889 0.00008 -0.00051 0.25471 0.25244 -2.60645 D5 -0.70939 -0.00004 -0.00653 0.26904 0.26060 -0.44879 D6 1.28948 0.00016 -0.00232 0.27295 0.27208 1.56157 D7 -0.02455 0.00009 0.01071 -0.03997 -0.02929 -0.05384 D8 3.11949 0.00003 0.00291 -0.02146 -0.01751 3.10197 D9 -3.13583 0.00005 0.01536 -0.02786 -0.01397 3.13338 D10 0.00820 0.00000 0.00757 -0.00934 -0.00219 0.00601 D11 -0.42837 -0.00017 -0.02319 -0.33732 -0.35862 -0.78699 D12 1.68791 -0.00015 -0.03007 -0.35137 -0.38226 1.30565 D13 -2.58017 -0.00015 -0.02993 -0.33422 -0.36220 -2.94238 D14 -2.58395 -0.00004 -0.02047 -0.35582 -0.37420 -2.95815 D15 -0.46767 -0.00002 -0.02735 -0.36987 -0.39784 -0.86551 D16 1.54743 -0.00002 -0.02721 -0.35273 -0.37779 1.16965 D17 1.69166 -0.00017 -0.02056 -0.36342 -0.38483 1.30683 D18 -2.47525 -0.00015 -0.02744 -0.37747 -0.40847 -2.88372 D19 -0.46015 -0.00015 -0.02729 -0.36033 -0.38841 -0.84856 D20 0.30464 0.00019 0.03066 0.21436 0.24177 0.54641 D21 -2.85877 0.00007 0.02590 0.20382 0.22776 -2.63101 D22 -1.82399 -0.00002 0.03745 0.22340 0.26094 -1.56305 D23 1.29579 -0.00014 0.03269 0.21287 0.24693 1.54271 D24 2.45159 0.00016 0.03456 0.20659 0.23791 2.68950 D25 -0.71182 0.00004 0.02980 0.19605 0.22390 -0.48792 D26 -0.01755 -0.00009 -0.01723 0.01412 -0.00349 -0.02104 D27 3.12442 -0.00009 -0.01105 0.00344 -0.00675 3.11767 D28 -3.13585 0.00004 -0.01212 0.02534 0.01147 -3.12438 D29 0.00612 0.00004 -0.00594 0.01466 0.00821 0.01433 D30 -0.13921 -0.00005 -0.00482 -0.11396 -0.11692 -0.25613 D31 3.00007 0.00000 0.00256 -0.13149 -0.12803 2.87204 D32 3.00203 -0.00004 -0.01067 -0.10385 -0.11385 2.88818 D33 -0.14187 0.00001 -0.00329 -0.12138 -0.12495 -0.26682 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.623848 0.001800 NO RMS Displacement 0.176605 0.001200 NO Predicted change in Energy=-2.419687D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666204 0.391173 0.130644 2 6 0 0.779284 0.328075 -0.268336 3 6 0 1.531922 1.591720 0.174174 4 6 0 0.745868 2.833840 -0.141249 5 6 0 -0.598053 2.814731 -0.132769 6 6 0 -1.316151 1.567010 0.160522 7 1 0 -1.147434 -0.558179 0.346463 8 1 0 1.275615 -0.575824 0.135402 9 1 0 1.709877 1.561325 1.271878 10 1 0 1.322561 3.732959 -0.336665 11 1 0 -1.201061 3.695819 -0.333850 12 1 0 -2.371162 1.650836 0.408911 13 1 0 0.829725 0.217068 -1.373536 14 1 0 2.531082 1.620691 -0.301567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500867 0.000000 3 C 2.504988 1.535929 0.000000 4 C 2.834519 2.509209 1.503408 0.000000 5 C 2.438783 2.845856 2.475230 1.344084 0.000000 6 C 1.343845 2.471787 2.848213 2.438821 1.469181 7 H 1.086016 2.208091 3.439578 3.915131 3.450798 8 H 2.169278 1.107422 2.182990 3.461644 3.883094 9 H 2.883995 2.181552 1.112450 2.132026 2.978355 10 H 3.916771 3.448631 2.211265 1.085899 2.138569 11 H 3.379720 3.907398 3.486333 2.137905 1.086447 12 H 2.138006 3.483342 3.910584 3.379061 2.189060 13 H 2.128537 1.111905 2.185899 2.893624 3.213395 14 H 3.452703 2.177328 1.107018 2.164352 3.353462 6 7 8 9 10 6 C 0.000000 7 H 2.139969 0.000000 8 H 3.362979 2.432288 0.000000 9 H 3.223661 3.675991 2.459180 0.000000 10 H 3.449831 4.998140 4.334820 2.730095 0.000000 11 H 2.188487 4.308387 4.959945 3.950695 2.523897 12 H 1.087093 2.526095 4.281566 4.172242 4.305196 13 H 2.963185 2.732867 1.761928 3.095143 3.698578 14 H 3.875256 4.324222 2.567454 1.775847 2.433809 11 12 13 14 11 H 0.000000 12 H 2.470382 0.000000 13 H 4.160138 3.934271 0.000000 14 H 4.270373 4.953553 2.452324 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063929 1.417103 -0.070408 2 6 0 1.205245 0.687584 0.260652 3 6 0 1.164512 -0.758030 -0.256667 4 6 0 -0.151759 -1.413184 0.057081 5 6 0 -1.281861 -0.687761 0.113585 6 6 0 -1.238017 0.764279 -0.105844 7 1 0 0.024870 2.487176 -0.233162 8 1 0 2.094696 1.213293 -0.137957 9 1 0 1.305044 -0.769197 -1.360148 10 1 0 -0.133498 -2.489946 0.196462 11 1 0 -2.254628 -1.127357 0.315692 12 1 0 -2.183292 1.262477 -0.305912 13 1 0 1.333438 0.697823 1.365096 14 1 0 2.008227 -1.334215 0.169531 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0984612 5.0489874 2.7014876 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.1997289639 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\retry mos\exercise2_diene_reoptimisationformos_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.010176 0.000700 0.002998 Ang= -1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.316722846558E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 1.0016 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 -0.002832039 0.000018056 -0.001285071 2 6 0.001511812 -0.003588960 0.001027818 3 6 0.002509666 0.001235404 -0.001753060 4 6 -0.001623687 0.000952813 0.000985840 5 6 0.000203861 -0.000968666 0.000504935 6 6 0.000621993 0.000508606 0.000251374 7 1 -0.000314478 0.000544842 -0.000066321 8 1 -0.000708604 0.000958461 0.001018263 9 1 0.000416886 -0.000155673 -0.000397029 10 1 -0.000329480 -0.000258627 -0.000066791 11 1 0.000242755 -0.000026947 -0.000025588 12 1 0.000456804 -0.000158554 -0.000065890 13 1 0.000313950 0.000697039 -0.000395170 14 1 -0.000469440 0.000242206 0.000266690 ------------------------------------------------------------------- Cartesian Forces: Max 0.003588960 RMS 0.001069433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002084081 RMS 0.000547107 Search for a local minimum. Step number 17 out of a maximum of 81 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 16 17 DE= 4.91D-04 DEPred=-2.42D-05 R=-2.03D+01 Trust test=-2.03D+01 RLast= 1.47D+00 DXMaxT set to 6.62D-01 ITU= -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00131 0.00581 0.01788 0.02040 0.02097 Eigenvalues --- 0.02191 0.03026 0.04544 0.05345 0.06475 Eigenvalues --- 0.06634 0.08239 0.09979 0.10285 0.12372 Eigenvalues --- 0.15653 0.15961 0.16086 0.16116 0.20236 Eigenvalues --- 0.20790 0.21979 0.31063 0.33701 0.33776 Eigenvalues --- 0.33905 0.34549 0.35509 0.37116 0.37415 Eigenvalues --- 0.38302 0.43491 0.47626 0.58533 0.66648 Eigenvalues --- 0.73123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.01567517D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.47527 0.01162 0.00268 0.00462 0.50581 Iteration 1 RMS(Cart)= 0.12028352 RMS(Int)= 0.05932702 Iteration 2 RMS(Cart)= 0.05348048 RMS(Int)= 0.00191062 Iteration 3 RMS(Cart)= 0.00201410 RMS(Int)= 0.00022812 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00022812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83623 0.00208 -0.00410 0.00399 0.00025 2.83648 R2 2.53950 -0.00067 -0.00230 -0.00186 -0.00387 2.53563 R3 2.05227 -0.00035 0.00316 -0.00044 0.00272 2.05499 R4 2.90249 0.00175 0.00838 0.00238 0.01075 2.91324 R5 2.09272 -0.00073 0.00177 0.00049 0.00226 2.09499 R6 2.10120 0.00034 -0.00146 0.00140 -0.00007 2.10113 R7 2.84103 0.00076 -0.00459 0.00149 -0.00338 2.83765 R8 2.10223 -0.00032 -0.00019 -0.00092 -0.00111 2.10112 R9 2.09196 -0.00053 0.00003 0.00255 0.00258 2.09454 R10 2.53995 -0.00073 -0.00234 -0.00201 -0.00467 2.53528 R11 2.05205 -0.00038 0.00219 0.00044 0.00263 2.05468 R12 2.77635 -0.00081 -0.00688 -0.00333 -0.01026 2.76609 R13 2.05309 -0.00015 0.00136 0.00016 0.00152 2.05461 R14 2.05431 -0.00047 0.00034 0.00008 0.00043 2.05473 A1 2.10424 -0.00036 0.02357 0.00864 0.03311 2.13734 A2 2.02956 0.00071 -0.01102 -0.00479 -0.01630 2.01326 A3 2.14855 -0.00034 -0.01227 -0.00351 -0.01626 2.13229 A4 1.93988 0.00016 0.03475 0.01922 0.05469 1.99458 A5 1.94878 0.00007 -0.02215 -0.00962 -0.03220 1.91658 A6 1.88822 -0.00009 0.00160 -0.00480 -0.00323 1.88499 A7 1.92502 0.00007 -0.01686 -0.00100 -0.01792 1.90711 A8 1.92439 -0.00084 -0.00694 -0.00620 -0.01330 1.91110 A9 1.83440 0.00063 0.00793 0.00103 0.00895 1.84334 A10 1.94237 -0.00054 0.03395 0.01842 0.05219 1.99456 A11 1.91792 -0.00003 -0.00833 0.00022 -0.00828 1.90964 A12 1.91771 0.00047 -0.00593 -0.00521 -0.01087 1.90684 A13 1.88940 -0.00017 -0.00540 0.00019 -0.00529 1.88411 A14 1.93919 0.00049 -0.01157 -0.01219 -0.02371 1.91548 A15 1.85499 -0.00023 -0.00528 -0.00228 -0.00761 1.84738 A16 2.10565 0.00024 0.01960 0.01233 0.03154 2.13719 A17 2.03105 0.00003 -0.01173 -0.00615 -0.01770 2.01335 A18 2.14589 -0.00027 -0.00774 -0.00597 -0.01353 2.13236 A19 2.09676 0.00075 0.00673 0.00436 0.01095 2.10771 A20 2.14392 -0.00057 -0.00600 -0.00307 -0.00897 2.13496 A21 2.04249 -0.00018 -0.00079 -0.00130 -0.00198 2.04051 A22 2.09700 0.00044 0.00606 0.00422 0.01086 2.10786 A23 2.14352 -0.00035 -0.00593 -0.00255 -0.00868 2.13485 A24 2.04258 -0.00009 -0.00017 -0.00173 -0.00210 2.04048 D1 0.57777 -0.00087 -0.20409 -0.05328 -0.25754 0.32024 D2 2.73543 -0.00061 -0.21764 -0.04748 -0.26524 2.47019 D3 -1.53740 0.00014 -0.21920 -0.05437 -0.27365 -1.81105 D4 -2.60645 -0.00055 -0.19527 -0.04477 -0.24019 -2.84664 D5 -0.44879 -0.00029 -0.20882 -0.03897 -0.24790 -0.69668 D6 1.56157 0.00046 -0.21038 -0.04585 -0.25631 1.30526 D7 -0.05384 0.00029 0.03799 -0.00524 0.03256 -0.02128 D8 3.10197 0.00027 0.02019 0.00051 0.02057 3.12254 D9 3.13338 -0.00008 0.02848 -0.01435 0.01393 -3.13587 D10 0.00601 -0.00011 0.01067 -0.00860 0.00193 0.00794 D11 -0.78699 0.00116 0.25057 0.09091 0.34129 -0.44569 D12 1.30565 0.00059 0.26027 0.10310 0.36336 1.66901 D13 -2.94238 0.00057 0.24587 0.09741 0.34327 -2.59911 D14 -2.95815 0.00091 0.26734 0.09031 0.35738 -2.60076 D15 -0.86551 0.00033 0.27703 0.10250 0.37945 -0.48606 D16 1.16965 0.00032 0.26264 0.09682 0.35936 1.52901 D17 1.30683 0.00059 0.27127 0.09328 0.36441 1.67124 D18 -2.88372 0.00002 0.28096 0.10547 0.38648 -2.49724 D19 -0.84856 0.00000 0.26657 0.09979 0.36638 -0.48218 D20 0.54641 -0.00051 -0.15126 -0.07542 -0.22664 0.31977 D21 -2.63101 -0.00042 -0.14664 -0.06941 -0.21597 -2.84699 D22 -1.56305 -0.00004 -0.15869 -0.08718 -0.24594 -1.80899 D23 1.54271 0.00005 -0.15407 -0.08117 -0.23527 1.30744 D24 2.68950 0.00006 -0.14309 -0.07772 -0.22099 2.46851 D25 -0.48792 0.00016 -0.13847 -0.07171 -0.21032 -0.69824 D26 -0.02104 -0.00021 -0.01730 0.01752 0.00022 -0.02082 D27 3.11767 0.00002 -0.00703 0.01174 0.00468 3.12235 D28 -3.12438 -0.00032 -0.02222 0.01107 -0.01118 -3.13555 D29 0.01433 -0.00008 -0.01194 0.00529 -0.00671 0.00762 D30 -0.25613 0.00015 0.08331 0.02692 0.11017 -0.14596 D31 2.87204 0.00017 0.10018 0.02149 0.12148 2.99353 D32 2.88818 -0.00007 0.07356 0.03238 0.10596 2.99414 D33 -0.26682 -0.00005 0.09043 0.02694 0.11727 -0.14956 Item Value Threshold Converged? Maximum Force 0.002084 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.600796 0.001800 NO RMS Displacement 0.167832 0.001200 NO Predicted change in Energy=-9.230024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696243 0.396815 0.054477 2 6 0 0.783394 0.297523 -0.177507 3 6 0 1.554820 1.607049 0.080625 4 6 0 0.729131 2.851367 -0.076759 5 6 0 -0.612195 2.832662 -0.056201 6 6 0 -1.341118 1.572690 0.097767 7 1 0 -1.215603 -0.552652 0.160957 8 1 0 1.209385 -0.508463 0.453330 9 1 0 1.965370 1.596615 1.113863 10 1 0 1.293732 3.774324 -0.184369 11 1 0 -1.207775 3.737131 -0.152819 12 1 0 -2.415736 1.641108 0.248688 13 1 0 0.945398 -0.027655 -1.228349 14 1 0 2.433307 1.652730 -0.593679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501000 0.000000 3 C 2.555902 1.541618 0.000000 4 C 2.841433 2.556406 1.501619 0.000000 5 C 2.439808 2.896431 2.493352 1.341614 0.000000 6 C 1.341798 2.493066 2.896193 2.439550 1.463750 7 H 1.087456 2.198487 3.513688 3.927575 3.445520 8 H 2.147098 1.108620 2.175690 3.435127 3.839387 9 H 3.105802 2.179987 1.111864 2.126093 3.088803 10 H 3.927419 3.514063 2.198970 1.087292 2.129722 11 H 3.385610 3.974452 3.496238 2.131189 1.087252 12 H 2.131347 3.495897 3.974258 3.385385 2.183006 13 H 2.126218 1.111871 2.181070 3.108327 3.461421 14 H 3.433877 2.175315 1.108382 2.146661 3.310016 6 7 8 9 10 6 C 0.000000 7 H 2.129983 0.000000 8 H 3.310996 2.442949 0.000000 9 H 3.459175 3.955498 2.332203 0.000000 10 H 3.445175 5.013854 4.330825 2.622770 0.000000 11 H 2.182975 4.301251 4.922922 4.031767 2.501983 12 H 1.087319 2.502120 4.219484 4.465938 4.300966 13 H 3.089959 2.622159 1.768873 3.027301 3.958065 14 H 3.838071 4.329865 2.695360 1.771387 2.442811 11 12 13 14 11 H 0.000000 12 H 2.452283 0.000000 13 H 4.468393 4.032819 0.000000 14 H 4.218598 4.921680 2.332461 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115059 1.420977 -0.038988 2 6 0 1.214239 0.748135 0.143364 3 6 0 1.202724 -0.766527 -0.143434 4 6 0 -0.137244 -1.419303 0.038859 5 6 0 -1.281586 -0.719442 0.063425 6 6 0 -1.270240 0.738778 -0.063181 7 1 0 -0.080510 2.504406 -0.125860 8 1 0 1.973907 1.236474 -0.499649 9 1 0 1.532340 -0.947056 -1.189858 10 1 0 -0.119346 -2.502998 0.125398 11 1 0 -2.252123 -1.195935 0.178004 12 1 0 -2.233299 1.230288 -0.178057 13 1 0 1.548514 0.925342 1.188885 14 1 0 1.953515 -1.266228 0.500867 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0774406 4.9921865 2.6238013 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7901514126 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\retry mos\exercise2_diene_reoptimisationformos_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 0.009737 -0.000667 -0.011250 Ang= 1.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.311493784479E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 1.0016 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 0.000253063 0.000057451 0.000297576 2 6 0.000064850 -0.000027990 -0.000325178 3 6 -0.000381504 0.000166696 0.000271125 4 6 0.000357232 -0.000529553 -0.000297682 5 6 -0.000230854 -0.000185755 0.000042049 6 6 0.000071710 0.000103037 -0.000000237 7 1 0.000000811 -0.000080623 0.000000297 8 1 0.000035329 0.000204177 -0.000049603 9 1 -0.000053077 0.000094242 0.000019866 10 1 0.000136090 0.000071588 -0.000006840 11 1 -0.000018040 0.000121786 0.000005704 12 1 -0.000077190 -0.000052919 -0.000023509 13 1 -0.000168051 0.000208321 -0.000122138 14 1 0.000009633 -0.000150460 0.000188570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529553 RMS 0.000180771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000486455 RMS 0.000109957 Search for a local minimum. Step number 18 out of a maximum of 81 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 14 15 16 17 18 DE= -5.23D-04 DEPred=-9.23D-04 R= 5.67D-01 TightC=F SS= 1.41D+00 RLast= 1.40D+00 DXNew= 1.1134D+00 4.1921D+00 Trust test= 5.67D-01 RLast= 1.40D+00 DXMaxT set to 1.11D+00 ITU= 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.00589 0.01815 0.02011 0.02089 Eigenvalues --- 0.02191 0.02942 0.04312 0.04606 0.05458 Eigenvalues --- 0.06465 0.08798 0.10405 0.10491 0.12479 Eigenvalues --- 0.15732 0.15829 0.15981 0.16098 0.20517 Eigenvalues --- 0.21222 0.22040 0.31170 0.33654 0.33778 Eigenvalues --- 0.33923 0.34399 0.35481 0.37067 0.37156 Eigenvalues --- 0.38084 0.44012 0.46814 0.53037 0.68383 Eigenvalues --- 0.73286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.69242689D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10974 0.20111 -0.30924 -0.28191 0.28029 Iteration 1 RMS(Cart)= 0.02165509 RMS(Int)= 0.00081033 Iteration 2 RMS(Cart)= 0.00029004 RMS(Int)= 0.00077441 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00077441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83648 -0.00019 0.00037 -0.00016 0.00060 2.83707 R2 2.53563 -0.00002 0.00103 -0.00035 0.00043 2.53606 R3 2.05499 0.00007 -0.00036 -0.00004 -0.00040 2.05459 R4 2.91324 -0.00031 -0.00164 0.00050 -0.00043 2.91280 R5 2.09499 -0.00016 -0.00053 -0.00073 -0.00126 2.09373 R6 2.10113 0.00003 0.00051 -0.00009 0.00041 2.10154 R7 2.83765 -0.00049 -0.00002 -0.00023 -0.00008 2.83757 R8 2.10112 0.00000 0.00036 -0.00022 0.00014 2.10126 R9 2.09454 -0.00011 -0.00057 -0.00047 -0.00105 2.09349 R10 2.53528 0.00023 0.00060 0.00024 0.00039 2.53567 R11 2.05468 0.00013 -0.00046 0.00026 -0.00019 2.05449 R12 2.76609 -0.00008 0.00124 -0.00029 0.00029 2.76638 R13 2.05461 0.00011 0.00008 0.00004 0.00012 2.05473 R14 2.05473 0.00007 -0.00007 -0.00006 -0.00013 2.05460 A1 2.13734 0.00000 -0.00530 0.00010 -0.00322 2.13412 A2 2.01326 -0.00004 0.00305 0.00003 0.00211 2.01537 A3 2.13229 0.00004 0.00221 -0.00013 0.00109 2.13338 A4 1.99458 0.00007 -0.00802 -0.00011 -0.00488 1.98970 A5 1.91658 -0.00002 0.00353 0.00061 0.00310 1.91968 A6 1.88499 -0.00001 0.00063 -0.00052 -0.00091 1.88407 A7 1.90711 -0.00015 0.00217 -0.00025 0.00073 1.90783 A8 1.91110 -0.00001 0.00128 -0.00127 -0.00060 1.91050 A9 1.84334 0.00012 0.00102 0.00167 0.00314 1.84649 A10 1.99456 -0.00001 -0.00852 -0.00006 -0.00556 1.98900 A11 1.90964 0.00010 0.00176 -0.00009 0.00109 1.91073 A12 1.90684 -0.00011 0.00285 -0.00067 0.00110 1.90794 A13 1.88411 0.00001 0.00010 0.00011 -0.00074 1.88337 A14 1.91548 0.00004 0.00439 0.00094 0.00444 1.91992 A15 1.84738 -0.00003 -0.00017 -0.00023 0.00003 1.84741 A16 2.13719 0.00004 -0.00449 0.00002 -0.00293 2.13426 A17 2.01335 -0.00010 0.00238 -0.00008 0.00153 2.01488 A18 2.13236 0.00006 0.00203 0.00007 0.00133 2.13370 A19 2.10771 -0.00007 -0.00163 0.00009 -0.00082 2.10690 A20 2.13496 -0.00002 0.00063 -0.00020 0.00008 2.13503 A21 2.04051 0.00008 0.00097 0.00012 0.00074 2.04125 A22 2.10786 -0.00011 -0.00193 0.00003 -0.00094 2.10692 A23 2.13485 0.00000 0.00091 -0.00018 0.00027 2.13512 A24 2.04048 0.00011 0.00097 0.00015 0.00067 2.04114 D1 0.32024 0.00013 0.02862 0.00096 0.02996 0.35020 D2 2.47019 -0.00003 0.02817 0.00104 0.02977 2.49997 D3 -1.81105 0.00010 0.03162 0.00305 0.03463 -1.77642 D4 -2.84664 0.00008 0.02777 0.00111 0.02907 -2.81758 D5 -0.69668 -0.00008 0.02732 0.00119 0.02888 -0.66781 D6 1.30526 0.00005 0.03078 0.00320 0.03373 1.33899 D7 -0.02128 0.00000 0.00074 -0.00141 -0.00066 -0.02193 D8 3.12254 -0.00005 0.00048 -0.00161 -0.00129 3.12125 D9 -3.13587 0.00005 0.00165 -0.00157 0.00029 -3.13558 D10 0.00794 0.00001 0.00138 -0.00178 -0.00034 0.00760 D11 -0.44569 -0.00020 -0.04395 0.00014 -0.04389 -0.48958 D12 1.66901 -0.00012 -0.04825 0.00017 -0.04783 1.62119 D13 -2.59911 -0.00016 -0.04582 -0.00053 -0.04657 -2.64568 D14 -2.60076 -0.00011 -0.04434 -0.00040 -0.04501 -2.64578 D15 -0.48606 -0.00003 -0.04864 -0.00037 -0.04895 -0.53501 D16 1.52901 -0.00007 -0.04621 -0.00107 -0.04769 1.48131 D17 1.67124 -0.00016 -0.04757 -0.00155 -0.04885 1.62239 D18 -2.49724 -0.00008 -0.05187 -0.00152 -0.05278 -2.55002 D19 -0.48218 -0.00012 -0.04944 -0.00222 -0.05153 -0.53371 D20 0.31977 0.00014 0.03326 -0.00080 0.03290 0.35266 D21 -2.84699 0.00009 0.03015 -0.00010 0.03030 -2.81669 D22 -1.80899 0.00001 0.03646 -0.00072 0.03570 -1.77329 D23 1.30744 -0.00004 0.03335 -0.00001 0.03310 1.34054 D24 2.46851 0.00002 0.03420 -0.00100 0.03374 2.50226 D25 -0.69824 -0.00003 0.03109 -0.00029 0.03114 -0.66710 D26 -0.02082 -0.00003 -0.00431 0.00043 -0.00385 -0.02467 D27 3.12235 -0.00004 -0.00302 0.00075 -0.00240 3.11995 D28 -3.13555 0.00002 -0.00099 -0.00032 -0.00107 -3.13662 D29 0.00762 0.00001 0.00030 0.00000 0.00038 0.00799 D30 -0.14596 -0.00004 -0.01452 0.00066 -0.01413 -0.16009 D31 2.99353 0.00000 -0.01424 0.00086 -0.01353 2.98000 D32 2.99414 -0.00002 -0.01576 0.00035 -0.01550 2.97864 D33 -0.14956 0.00002 -0.01548 0.00055 -0.01490 -0.16445 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.072015 0.001800 NO RMS Displacement 0.021702 0.001200 NO Predicted change in Energy=-4.167968D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693681 0.395797 0.062960 2 6 0 0.783243 0.300164 -0.189028 3 6 0 1.553083 1.605583 0.092230 4 6 0 0.730699 2.849148 -0.086578 5 6 0 -0.610810 2.830537 -0.064608 6 6 0 -1.338452 1.571953 0.107189 7 1 0 -1.210170 -0.553509 0.181940 8 1 0 1.218440 -0.519503 0.416209 9 1 0 1.932964 1.594181 1.137203 10 1 0 1.296241 3.769678 -0.208104 11 1 0 -1.206730 3.733364 -0.174317 12 1 0 -2.411020 1.641317 0.271189 13 1 0 0.931313 0.004049 -1.250693 14 1 0 2.450746 1.648485 -0.555570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501315 0.000000 3 C 2.551938 1.541389 0.000000 4 C 2.840801 2.551583 1.501579 0.000000 5 C 2.439488 2.891652 2.491494 1.341818 0.000000 6 C 1.342024 2.491341 2.891769 2.439294 1.463903 7 H 1.087243 2.200016 3.507890 3.926467 3.445546 8 H 2.149131 1.107954 2.175532 3.440711 3.847091 9 H 3.080485 2.180649 1.111939 2.125564 3.073062 10 H 3.926364 3.507286 2.199881 1.087190 2.130591 11 H 3.385096 3.968258 3.495006 2.131471 1.087315 12 H 2.131650 3.494825 3.968301 3.384856 2.183520 13 H 2.125972 1.112089 2.180585 3.080584 3.431323 14 H 3.440818 2.175521 1.107829 2.149443 3.318345 6 7 8 9 10 6 C 0.000000 7 H 2.130641 0.000000 8 H 3.317737 2.440119 0.000000 9 H 3.429809 3.924843 2.344790 0.000000 10 H 3.445433 5.012402 4.335077 2.635916 0.000000 11 H 2.183642 4.301652 4.931232 4.019187 2.503462 12 H 1.087249 2.503451 4.226482 4.429718 4.301561 13 H 3.074736 2.636144 1.770625 3.038729 3.924300 14 H 3.847483 4.335320 2.676398 1.771024 2.439892 11 12 13 14 11 H 0.000000 12 H 2.454679 0.000000 13 H 4.431434 4.020940 0.000000 14 H 4.227198 4.931567 2.344364 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124223 1.419870 -0.041926 2 6 0 1.206530 0.754135 0.157679 3 6 0 1.206478 -0.754553 -0.158135 4 6 0 -0.124652 -1.419661 0.043028 5 6 0 -1.274497 -0.728536 0.069089 6 6 0 -1.274291 0.728780 -0.069623 7 1 0 -0.095835 2.502566 -0.137113 8 1 0 1.977943 1.257353 -0.458158 9 1 0 1.510968 -0.911923 -1.215929 10 1 0 -0.096121 -2.502215 0.139168 11 1 0 -2.240484 -1.211514 0.195000 12 1 0 -2.240130 1.211890 -0.195594 13 1 0 1.513250 0.911379 1.215005 14 1 0 1.978337 -1.257741 0.456943 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0795136 4.9976640 2.6311939 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8310514903 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\retry mos\exercise2_diene_reoptimisationformos_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001121 -0.000019 -0.003776 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310924431840E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0016 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 0.000187958 0.000145158 0.000376777 2 6 0.000004882 0.000132893 -0.000434704 3 6 -0.000395285 0.000029616 0.000348676 4 6 0.000314752 -0.000268951 -0.000249078 5 6 -0.000130942 -0.000011630 -0.000052056 6 6 0.000033014 -0.000071892 -0.000029066 7 1 0.000020179 -0.000070214 -0.000032961 8 1 0.000071340 0.000057768 -0.000048585 9 1 -0.000018095 0.000011079 0.000046950 10 1 0.000066985 0.000057809 0.000002887 11 1 -0.000018061 0.000040650 0.000026735 12 1 -0.000068486 -0.000020762 -0.000012108 13 1 -0.000089259 0.000054322 -0.000002328 14 1 0.000021018 -0.000085845 0.000058863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434704 RMS 0.000154466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256069 RMS 0.000076232 Search for a local minimum. Step number 19 out of a maximum of 81 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 14 15 16 18 19 DE= -5.69D-05 DEPred=-4.17D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 1.8724D+00 5.5471D-01 Trust test= 1.37D+00 RLast= 1.85D-01 DXMaxT set to 1.11D+00 ITU= 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00050 0.00597 0.01808 0.02015 0.02089 Eigenvalues --- 0.02199 0.02978 0.04324 0.04565 0.05394 Eigenvalues --- 0.06461 0.08685 0.10388 0.10448 0.12540 Eigenvalues --- 0.15737 0.15838 0.15998 0.16097 0.20540 Eigenvalues --- 0.21297 0.22023 0.31151 0.33677 0.33776 Eigenvalues --- 0.33884 0.34388 0.35443 0.37011 0.37127 Eigenvalues --- 0.38075 0.43976 0.46683 0.52579 0.68550 Eigenvalues --- 0.73226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.78435867D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37331 -0.47497 0.11720 -0.03622 0.02068 Iteration 1 RMS(Cart)= 0.02813055 RMS(Int)= 0.00044753 Iteration 2 RMS(Cart)= 0.00048836 RMS(Int)= 0.00021161 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00021161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83707 -0.00015 0.00005 0.00037 0.00052 2.83759 R2 2.53606 -0.00006 0.00064 -0.00019 0.00037 2.53643 R3 2.05459 0.00005 -0.00043 -0.00006 -0.00049 2.05410 R4 2.91280 -0.00025 -0.00134 -0.00001 -0.00116 2.91165 R5 2.09373 -0.00004 -0.00078 -0.00015 -0.00093 2.09280 R6 2.10154 -0.00002 0.00010 0.00004 0.00014 2.10168 R7 2.83757 -0.00026 0.00028 0.00002 0.00035 2.83792 R8 2.10126 0.00004 0.00020 0.00007 0.00027 2.10153 R9 2.09349 -0.00002 -0.00081 -0.00004 -0.00085 2.09264 R10 2.53567 0.00017 0.00070 0.00003 0.00060 2.53627 R11 2.05449 0.00008 -0.00038 0.00000 -0.00038 2.05411 R12 2.76638 0.00003 0.00133 -0.00003 0.00112 2.76749 R13 2.05473 0.00004 -0.00012 -0.00004 -0.00017 2.05456 R14 2.05460 0.00006 -0.00011 0.00002 -0.00009 2.05451 A1 2.13412 0.00004 -0.00509 -0.00002 -0.00458 2.12954 A2 2.01537 -0.00008 0.00275 -0.00004 0.00244 2.01782 A3 2.13338 0.00003 0.00227 0.00004 0.00205 2.13543 A4 1.98970 -0.00001 -0.00839 -0.00024 -0.00775 1.98194 A5 1.91968 0.00000 0.00501 -0.00017 0.00455 1.92423 A6 1.88407 0.00002 0.00016 0.00028 0.00015 1.88422 A7 1.90783 -0.00010 0.00220 -0.00037 0.00148 1.90931 A8 1.91050 0.00007 0.00137 0.00000 0.00121 1.91170 A9 1.84649 0.00002 0.00024 0.00058 0.00095 1.84744 A10 1.98900 0.00005 -0.00837 0.00009 -0.00745 1.98155 A11 1.91073 0.00002 0.00129 -0.00005 0.00111 1.91184 A12 1.90794 -0.00010 0.00176 -0.00019 0.00126 1.90920 A13 1.88337 0.00004 0.00022 0.00056 0.00052 1.88389 A14 1.91992 -0.00003 0.00475 -0.00012 0.00439 1.92431 A15 1.84741 0.00000 0.00091 -0.00031 0.00072 1.84813 A16 2.13426 -0.00003 -0.00491 -0.00016 -0.00466 2.12960 A17 2.01488 -0.00001 0.00268 0.00021 0.00269 2.01757 A18 2.13370 0.00004 0.00217 -0.00006 0.00190 2.13559 A19 2.10690 -0.00007 -0.00163 0.00005 -0.00139 2.10550 A20 2.13503 0.00003 0.00109 -0.00007 0.00092 2.13596 A21 2.04125 0.00004 0.00054 0.00003 0.00047 2.04172 A22 2.10692 -0.00007 -0.00167 0.00003 -0.00139 2.10554 A23 2.13512 0.00001 0.00112 -0.00012 0.00088 2.13600 A24 2.04114 0.00006 0.00053 0.00009 0.00050 2.04165 D1 0.35020 0.00014 0.04169 0.00035 0.04217 0.39237 D2 2.49997 0.00002 0.04225 -0.00045 0.04197 2.54194 D3 -1.77642 0.00005 0.04529 0.00030 0.04559 -1.73082 D4 -2.81758 0.00008 0.03917 -0.00025 0.03897 -2.77860 D5 -0.66781 -0.00005 0.03972 -0.00105 0.03878 -0.62903 D6 1.33899 -0.00002 0.04277 -0.00030 0.04240 1.38139 D7 -0.02193 -0.00003 -0.00351 0.00009 -0.00341 -0.02535 D8 3.12125 -0.00006 -0.00271 -0.00029 -0.00304 3.11820 D9 -3.13558 0.00004 -0.00081 0.00074 0.00000 -3.13558 D10 0.00760 0.00002 -0.00001 0.00036 0.00037 0.00797 D11 -0.48958 -0.00019 -0.05774 -0.00054 -0.05829 -0.54788 D12 1.62119 -0.00008 -0.06214 0.00021 -0.06186 1.55933 D13 -2.64568 -0.00012 -0.05931 -0.00030 -0.05967 -2.70535 D14 -2.64578 -0.00012 -0.05991 0.00015 -0.05983 -2.70561 D15 -0.53501 -0.00001 -0.06431 0.00090 -0.06339 -0.59840 D16 1.48131 -0.00005 -0.06148 0.00039 -0.06120 1.42011 D17 1.62239 -0.00012 -0.06222 -0.00034 -0.06247 1.55992 D18 -2.55002 -0.00001 -0.06662 0.00041 -0.06604 -2.61606 D19 -0.53371 -0.00005 -0.06379 -0.00010 -0.06385 -0.59755 D20 0.35266 0.00011 0.04051 0.00030 0.04095 0.39361 D21 -2.81669 0.00008 0.03801 0.00012 0.03820 -2.77849 D22 -1.77329 0.00002 0.04413 -0.00011 0.04403 -1.72926 D23 1.34054 -0.00002 0.04164 -0.00029 0.04128 1.38183 D24 2.50226 0.00001 0.04037 0.00002 0.04055 2.54281 D25 -0.66710 -0.00003 0.03788 -0.00016 0.03781 -0.62928 D26 -0.02467 0.00001 -0.00232 0.00022 -0.00208 -0.02675 D27 3.11995 -0.00003 -0.00199 -0.00058 -0.00262 3.11733 D28 -3.13662 0.00005 0.00035 0.00042 0.00084 -3.13577 D29 0.00799 0.00000 0.00067 -0.00039 0.00031 0.00830 D30 -0.16009 -0.00004 -0.01852 -0.00042 -0.01902 -0.17911 D31 2.98000 -0.00002 -0.01927 -0.00007 -0.01938 2.96062 D32 2.97864 0.00000 -0.01882 0.00034 -0.01851 2.96013 D33 -0.16445 0.00002 -0.01958 0.00070 -0.01887 -0.18332 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.095701 0.001800 NO RMS Displacement 0.028215 0.001200 NO Predicted change in Energy=-4.761900D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689659 0.394798 0.075228 2 6 0 0.782878 0.304222 -0.204413 3 6 0 1.550020 1.603463 0.107774 4 6 0 0.733058 2.846558 -0.098571 5 6 0 -0.608776 2.827921 -0.076933 6 6 0 -1.334625 1.571100 0.118732 7 1 0 -1.201391 -0.554509 0.211158 8 1 0 1.230492 -0.533178 0.365566 9 1 0 1.890525 1.589158 1.166347 10 1 0 1.300034 3.763655 -0.236470 11 1 0 -1.205714 3.727744 -0.203602 12 1 0 -2.404311 1.642327 0.299569 13 1 0 0.912688 0.044575 -1.278024 14 1 0 2.470649 1.643412 -0.506339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501589 0.000000 3 C 2.545210 1.540777 0.000000 4 C 2.839975 2.545026 1.501762 0.000000 5 C 2.439218 2.884789 2.488737 1.342138 0.000000 6 C 1.342222 2.488618 2.884847 2.439124 1.464493 7 H 1.086982 2.201690 3.498256 3.924957 3.446016 8 H 2.152304 1.107462 2.175727 3.447532 3.856902 9 H 3.045387 2.181037 1.112081 2.126218 3.053978 10 H 3.924950 3.498021 2.201687 1.086988 2.131807 11 H 3.384167 3.959166 3.493364 2.132219 1.087226 12 H 2.132296 3.493235 3.959170 3.384047 2.184338 13 H 2.126373 1.112164 2.181000 3.045404 3.391827 14 H 3.447435 2.175583 1.107380 2.152454 3.327208 6 7 8 9 10 6 C 0.000000 7 H 2.131785 0.000000 8 H 3.326971 2.436873 0.000000 9 H 3.391078 3.881705 2.362457 0.000000 10 H 3.445996 5.010393 4.339361 2.654244 0.000000 11 H 2.184406 4.302294 4.941103 4.004623 2.506221 12 H 1.087200 2.506177 4.236622 4.381751 4.302271 13 H 3.054770 2.654410 1.770928 3.052351 3.881550 14 H 3.856949 4.339301 2.652499 1.771262 2.436925 11 12 13 14 11 H 0.000000 12 H 2.457393 0.000000 13 H 4.382664 4.005508 0.000000 14 H 4.236949 4.941126 2.361995 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121421 1.419288 -0.046809 2 6 0 1.203597 0.749259 0.177147 3 6 0 1.203151 -0.750169 -0.177411 4 6 0 -0.122463 -1.419124 0.047390 5 6 0 -1.272411 -0.727708 0.077342 6 6 0 -1.271865 0.728570 -0.077566 7 1 0 -0.089140 2.500553 -0.153363 8 1 0 1.995828 1.263649 -0.400993 9 1 0 1.474796 -0.879299 -1.248046 10 1 0 -0.090764 -2.500395 0.154124 11 1 0 -2.237414 -1.208495 0.217602 12 1 0 -2.236500 1.209977 -0.218025 13 1 0 1.476445 0.878157 1.247589 14 1 0 1.995208 -1.264842 0.400559 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0823169 5.0056323 2.6419921 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8886975868 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\retry mos\exercise2_diene_reoptimisationformos_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001525 0.000022 0.000113 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310500295480E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 1.0016 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 0.000020519 0.000061898 0.000183605 2 6 0.000038660 0.000000639 -0.000237250 3 6 -0.000153274 0.000019243 0.000167028 4 6 0.000126271 -0.000065183 -0.000084132 5 6 -0.000043999 -0.000010947 0.000008093 6 6 0.000012281 -0.000024718 -0.000045944 7 1 -0.000000808 -0.000017439 -0.000019663 8 1 0.000023165 0.000026107 0.000012581 9 1 -0.000001510 -0.000009312 -0.000003726 10 1 0.000003512 0.000010228 -0.000003459 11 1 -0.000003625 0.000004928 -0.000000879 12 1 -0.000016958 -0.000008259 0.000000637 13 1 -0.000027121 0.000033055 0.000020211 14 1 0.000022888 -0.000020240 0.000002899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237250 RMS 0.000066484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076981 RMS 0.000024737 Search for a local minimum. Step number 20 out of a maximum of 81 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 15 16 18 19 20 DE= -4.24D-05 DEPred=-4.76D-05 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 1.8724D+00 7.1290D-01 Trust test= 8.91D-01 RLast= 2.38D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00072 0.00585 0.01806 0.02013 0.02087 Eigenvalues --- 0.02203 0.02938 0.04346 0.04577 0.05400 Eigenvalues --- 0.06463 0.08603 0.10315 0.10340 0.12441 Eigenvalues --- 0.15740 0.15819 0.16002 0.16095 0.20302 Eigenvalues --- 0.21142 0.22008 0.31068 0.33637 0.33772 Eigenvalues --- 0.33891 0.34374 0.35287 0.37006 0.37132 Eigenvalues --- 0.38060 0.43931 0.46676 0.52126 0.68370 Eigenvalues --- 0.73150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.54164966D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47080 -0.51151 0.04770 0.00209 -0.00908 Iteration 1 RMS(Cart)= 0.01289239 RMS(Int)= 0.00010455 Iteration 2 RMS(Cart)= 0.00010234 RMS(Int)= 0.00006478 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83759 0.00000 0.00024 0.00013 0.00034 2.83793 R2 2.53643 -0.00004 0.00017 -0.00002 0.00018 2.53662 R3 2.05410 0.00001 -0.00023 -0.00002 -0.00025 2.05385 R4 2.91165 -0.00006 -0.00055 0.00005 -0.00056 2.91109 R5 2.09280 0.00000 -0.00040 0.00001 -0.00039 2.09241 R6 2.10168 -0.00003 0.00006 -0.00007 -0.00001 2.10167 R7 2.83792 -0.00008 0.00017 0.00001 0.00015 2.83807 R8 2.10153 0.00000 0.00012 -0.00007 0.00006 2.10159 R9 2.09264 0.00002 -0.00036 0.00009 -0.00028 2.09237 R10 2.53627 0.00005 0.00028 0.00000 0.00031 2.53658 R11 2.05411 0.00001 -0.00018 -0.00007 -0.00025 2.05386 R12 2.76749 0.00000 0.00053 -0.00005 0.00054 2.76803 R13 2.05456 0.00001 -0.00008 -0.00002 -0.00010 2.05446 R14 2.05451 0.00002 -0.00004 -0.00002 -0.00006 2.05445 A1 2.12954 0.00001 -0.00211 -0.00004 -0.00230 2.12725 A2 2.01782 -0.00002 0.00112 0.00007 0.00126 2.01908 A3 2.13543 0.00001 0.00096 -0.00004 0.00099 2.13642 A4 1.98194 -0.00002 -0.00357 -0.00010 -0.00394 1.97801 A5 1.92423 0.00001 0.00208 -0.00013 0.00203 1.92626 A6 1.88422 0.00002 0.00010 0.00012 0.00031 1.88453 A7 1.90931 -0.00004 0.00072 -0.00016 0.00066 1.90997 A8 1.91170 0.00002 0.00061 -0.00001 0.00065 1.91235 A9 1.84744 0.00002 0.00033 0.00030 0.00059 1.84803 A10 1.98155 0.00002 -0.00342 0.00000 -0.00368 1.97787 A11 1.91184 0.00000 0.00051 0.00001 0.00057 1.91241 A12 1.90920 -0.00003 0.00059 -0.00001 0.00068 1.90988 A13 1.88389 0.00003 0.00028 0.00018 0.00054 1.88443 A14 1.92431 -0.00002 0.00195 -0.00010 0.00193 1.92625 A15 1.84813 0.00000 0.00034 -0.00008 0.00022 1.84835 A16 2.12960 -0.00002 -0.00214 -0.00003 -0.00232 2.12728 A17 2.01757 0.00001 0.00124 0.00011 0.00142 2.01899 A18 2.13559 0.00000 0.00087 -0.00007 0.00087 2.13647 A19 2.10550 -0.00001 -0.00065 0.00005 -0.00067 2.10484 A20 2.13596 0.00001 0.00044 -0.00003 0.00045 2.13641 A21 2.04172 0.00000 0.00021 -0.00002 0.00022 2.04194 A22 2.10554 -0.00002 -0.00064 0.00002 -0.00068 2.10485 A23 2.13600 0.00000 0.00042 -0.00003 0.00042 2.13642 A24 2.04165 0.00002 0.00022 0.00001 0.00026 2.04191 D1 0.39237 0.00006 0.01925 0.00048 0.01970 0.41207 D2 2.54194 0.00000 0.01919 0.00010 0.01925 2.56119 D3 -1.73082 0.00003 0.02074 0.00046 0.02121 -1.70961 D4 -2.77860 0.00003 0.01778 0.00009 0.01784 -2.76076 D5 -0.62903 -0.00003 0.01771 -0.00029 0.01739 -0.61164 D6 1.38139 0.00000 0.01927 0.00007 0.01936 1.40074 D7 -0.02535 -0.00002 -0.00162 -0.00055 -0.00217 -0.02752 D8 3.11820 -0.00002 -0.00139 -0.00015 -0.00154 3.11666 D9 -3.13558 0.00001 -0.00004 -0.00013 -0.00019 -3.13577 D10 0.00797 0.00001 0.00018 0.00026 0.00044 0.00841 D11 -0.54788 -0.00007 -0.02653 -0.00023 -0.02674 -0.57462 D12 1.55933 -0.00002 -0.02811 0.00001 -0.02811 1.53122 D13 -2.70535 -0.00004 -0.02708 -0.00009 -0.02715 -2.73250 D14 -2.70561 -0.00003 -0.02723 0.00013 -0.02708 -2.73269 D15 -0.59840 0.00001 -0.02881 0.00037 -0.02845 -0.62685 D16 1.42011 -0.00001 -0.02779 0.00027 -0.02749 1.39262 D17 1.55992 -0.00004 -0.02837 -0.00014 -0.02853 1.53139 D18 -2.61606 0.00000 -0.02995 0.00010 -0.02990 -2.64596 D19 -0.59755 -0.00001 -0.02893 0.00000 -0.02894 -0.62649 D20 0.39361 0.00004 0.01855 0.00007 0.01859 0.41219 D21 -2.77849 0.00003 0.01731 0.00029 0.01758 -2.76090 D22 -1.72926 0.00001 0.01992 -0.00007 0.01986 -1.70940 D23 1.38183 0.00000 0.01869 0.00015 0.01886 1.40068 D24 2.54281 0.00000 0.01833 -0.00001 0.01827 2.56108 D25 -0.62928 -0.00001 0.01710 0.00020 0.01727 -0.61202 D26 -0.02675 0.00001 -0.00085 -0.00010 -0.00095 -0.02770 D27 3.11733 0.00000 -0.00116 0.00047 -0.00068 3.11664 D28 -3.13577 0.00001 0.00047 -0.00033 0.00012 -3.13566 D29 0.00830 0.00000 0.00016 0.00024 0.00038 0.00868 D30 -0.17911 -0.00001 -0.00867 0.00034 -0.00831 -0.18742 D31 2.96062 -0.00001 -0.00888 -0.00004 -0.00891 2.95171 D32 2.96013 0.00000 -0.00838 -0.00020 -0.00857 2.95157 D33 -0.18332 0.00000 -0.00859 -0.00057 -0.00917 -0.19249 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.044193 0.001800 NO RMS Displacement 0.012911 0.001200 NO Predicted change in Energy=-4.763581D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687671 0.394331 0.080994 2 6 0 0.782692 0.306233 -0.211555 3 6 0 1.548459 1.602408 0.114959 4 6 0 0.734241 2.845264 -0.103886 5 6 0 -0.607759 2.826614 -0.082473 6 6 0 -1.332777 1.570690 0.123883 7 1 0 -1.197086 -0.554934 0.224650 8 1 0 1.235823 -0.538790 0.342180 9 1 0 1.871062 1.586530 1.179133 10 1 0 1.301864 3.760641 -0.249314 11 1 0 -1.205174 3.724880 -0.217234 12 1 0 -2.401042 1.642848 0.312407 13 1 0 0.904111 0.063453 -1.290076 14 1 0 2.479126 1.641076 -0.483645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501770 0.000000 3 C 2.541826 1.540481 0.000000 4 C 2.839558 2.541775 1.501844 0.000000 5 C 2.439079 2.881378 2.487355 1.342301 0.000000 6 C 1.342319 2.487284 2.881425 2.439054 1.464780 7 H 1.086851 2.202590 3.493447 3.924195 3.446229 8 H 2.153779 1.107256 2.175799 3.449984 3.860709 9 H 3.028921 2.181220 1.112111 2.126714 3.045326 10 H 3.924206 3.493408 2.202606 1.086858 2.132347 11 H 3.383682 3.954591 3.492525 2.132581 1.087173 12 H 2.132601 3.492455 3.954640 3.383653 2.184742 13 H 2.126755 1.112157 2.181214 3.028924 3.373295 14 H 3.449898 2.175714 1.107232 2.153813 3.330961 6 7 8 9 10 6 C 0.000000 7 H 2.132333 0.000000 8 H 3.330956 2.435800 0.000000 9 H 3.373187 3.861403 2.370866 0.000000 10 H 3.446229 5.009349 4.340430 2.662932 0.000000 11 H 2.184760 4.302573 4.944724 3.998201 2.507499 12 H 1.087170 2.507480 4.241135 4.359502 4.302568 13 H 3.045442 2.663049 1.771155 3.058064 3.861424 14 H 3.860654 4.340355 2.641895 1.771312 2.435859 11 12 13 14 11 H 0.000000 12 H 2.458755 0.000000 13 H 4.359601 3.998310 0.000000 14 H 4.241141 4.944668 2.370633 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120573 1.418943 -0.049138 2 6 0 1.201847 0.747280 0.186206 3 6 0 1.201782 -0.747496 -0.186254 4 6 0 -0.120828 -1.418911 0.049205 5 6 0 -1.271094 -0.727791 0.081016 6 6 0 -1.270962 0.727996 -0.081043 7 1 0 -0.086814 2.499511 -0.160847 8 1 0 2.003031 1.266620 -0.374514 9 1 0 1.458701 -0.863398 -1.262056 10 1 0 -0.087209 -2.499501 0.160805 11 1 0 -2.235379 -1.207843 0.228159 12 1 0 -2.235174 1.208203 -0.228127 13 1 0 1.458996 0.863116 1.262008 14 1 0 2.002822 -1.266837 0.374622 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0837115 5.0095520 2.6473707 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9172680073 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\retry mos\exercise2_diene_reoptimisationformos_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000725 0.000018 -0.000136 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310463891849E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0016 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 -0.000056432 0.000019130 0.000012037 2 6 0.000036448 -0.000078382 -0.000057002 3 6 0.000018285 0.000031335 0.000022945 4 6 0.000006297 0.000026771 0.000017072 5 6 -0.000003923 -0.000014578 -0.000010887 6 6 0.000010616 -0.000001831 -0.000002675 7 1 -0.000003176 0.000006703 -0.000007174 8 1 -0.000005654 0.000007902 0.000027049 9 1 0.000001753 -0.000013381 -0.000019285 10 1 -0.000012057 -0.000003639 -0.000000494 11 1 0.000001056 -0.000005038 0.000002683 12 1 0.000004022 -0.000000427 0.000001374 13 1 -0.000000405 0.000017405 0.000029495 14 1 0.000003170 0.000008029 -0.000015137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078382 RMS 0.000022335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047370 RMS 0.000010975 Search for a local minimum. Step number 21 out of a maximum of 81 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 15 18 19 20 21 DE= -3.64D-06 DEPred=-4.76D-06 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.8724D+00 3.2449D-01 Trust test= 7.64D-01 RLast= 1.08D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00094 0.00598 0.01808 0.02018 0.02094 Eigenvalues --- 0.02204 0.02949 0.04362 0.04592 0.05382 Eigenvalues --- 0.06472 0.08611 0.10297 0.10322 0.12418 Eigenvalues --- 0.15734 0.15824 0.16001 0.16095 0.20291 Eigenvalues --- 0.21082 0.22004 0.31104 0.33652 0.33774 Eigenvalues --- 0.33903 0.34367 0.35400 0.37005 0.37143 Eigenvalues --- 0.38064 0.43941 0.46659 0.52372 0.68359 Eigenvalues --- 0.73163 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.17384581D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19974 -0.19694 -0.08199 0.09734 -0.01816 Iteration 1 RMS(Cart)= 0.00209754 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83793 0.00005 0.00003 0.00002 0.00004 2.83797 R2 2.53662 -0.00002 -0.00007 0.00000 -0.00007 2.53655 R3 2.05385 -0.00001 0.00003 0.00000 0.00003 2.05388 R4 2.91109 0.00004 0.00011 0.00006 0.00017 2.91126 R5 2.09241 0.00001 0.00006 0.00001 0.00007 2.09248 R6 2.10167 -0.00003 -0.00004 -0.00008 -0.00012 2.10156 R7 2.83807 0.00001 -0.00002 -0.00002 -0.00004 2.83804 R8 2.10159 -0.00002 -0.00002 -0.00006 -0.00008 2.10151 R9 2.09237 0.00001 0.00007 0.00003 0.00010 2.09247 R10 2.53658 0.00000 -0.00005 0.00001 -0.00003 2.53655 R11 2.05386 -0.00001 0.00001 0.00000 0.00001 2.05387 R12 2.76803 -0.00001 -0.00010 -0.00002 -0.00012 2.76791 R13 2.05446 -0.00001 0.00000 0.00001 0.00001 2.05447 R14 2.05445 0.00000 0.00001 0.00001 0.00001 2.05447 A1 2.12725 0.00000 0.00038 -0.00001 0.00037 2.12761 A2 2.01908 0.00001 -0.00020 0.00000 -0.00020 2.01888 A3 2.13642 0.00000 -0.00018 0.00000 -0.00017 2.13625 A4 1.97801 -0.00001 0.00057 -0.00002 0.00054 1.97855 A5 1.92626 0.00000 -0.00041 -0.00001 -0.00042 1.92584 A6 1.88453 0.00000 0.00008 -0.00005 0.00003 1.88456 A7 1.90997 0.00000 -0.00025 0.00001 -0.00024 1.90973 A8 1.91235 0.00000 -0.00006 -0.00004 -0.00010 1.91225 A9 1.84803 0.00001 0.00003 0.00014 0.00017 1.84820 A10 1.97787 0.00000 0.00063 0.00001 0.00064 1.97851 A11 1.91241 -0.00001 -0.00012 -0.00001 -0.00013 1.91228 A12 1.90988 0.00000 -0.00015 -0.00002 -0.00016 1.90972 A13 1.88443 0.00001 0.00007 0.00004 0.00011 1.88454 A14 1.92625 0.00000 -0.00038 -0.00005 -0.00044 1.92581 A15 1.84835 0.00000 -0.00010 0.00004 -0.00006 1.84829 A16 2.12728 -0.00001 0.00033 0.00001 0.00034 2.12762 A17 2.01899 0.00001 -0.00015 0.00001 -0.00015 2.01884 A18 2.13647 -0.00001 -0.00017 -0.00001 -0.00019 2.13628 A19 2.10484 0.00001 0.00013 0.00001 0.00014 2.10498 A20 2.13641 0.00000 -0.00008 0.00000 -0.00008 2.13633 A21 2.04194 -0.00001 -0.00005 -0.00001 -0.00006 2.04188 A22 2.10485 0.00001 0.00013 -0.00001 0.00012 2.10497 A23 2.13642 0.00000 -0.00009 0.00000 -0.00009 2.13633 A24 2.04191 0.00000 -0.00004 0.00000 -0.00003 2.04188 D1 0.41207 0.00000 -0.00300 0.00012 -0.00288 0.40919 D2 2.56119 -0.00001 -0.00321 0.00010 -0.00311 2.55807 D3 -1.70961 0.00001 -0.00335 0.00023 -0.00312 -1.71273 D4 -2.76076 -0.00001 -0.00299 0.00012 -0.00287 -2.76364 D5 -0.61164 -0.00001 -0.00320 0.00009 -0.00311 -0.61475 D6 1.40074 0.00001 -0.00334 0.00023 -0.00311 1.39763 D7 -0.02752 0.00000 0.00020 -0.00006 0.00014 -0.02738 D8 3.11666 0.00000 0.00016 -0.00005 0.00012 3.11678 D9 -3.13577 0.00000 0.00019 -0.00005 0.00014 -3.13563 D10 0.00841 0.00000 0.00015 -0.00004 0.00011 0.00853 D11 -0.57462 0.00001 0.00417 -0.00001 0.00416 -0.57046 D12 1.53122 0.00001 0.00460 0.00004 0.00463 1.53585 D13 -2.73250 0.00001 0.00433 0.00007 0.00440 -2.72810 D14 -2.73269 0.00001 0.00448 0.00002 0.00450 -2.72819 D15 -0.62685 0.00001 0.00491 0.00007 0.00498 -0.62187 D16 1.39262 0.00001 0.00464 0.00010 0.00474 1.39736 D17 1.53139 0.00000 0.00461 -0.00012 0.00448 1.53587 D18 -2.64596 0.00000 0.00504 -0.00008 0.00496 -2.64100 D19 -0.62649 0.00000 0.00477 -0.00005 0.00472 -0.62177 D20 0.41219 -0.00001 -0.00289 -0.00019 -0.00308 0.40911 D21 -2.76090 0.00000 -0.00270 -0.00012 -0.00282 -2.76372 D22 -1.70940 0.00000 -0.00320 -0.00021 -0.00341 -1.71281 D23 1.40068 0.00000 -0.00301 -0.00014 -0.00315 1.39754 D24 2.56108 0.00000 -0.00292 -0.00025 -0.00317 2.55791 D25 -0.61202 0.00000 -0.00273 -0.00017 -0.00290 -0.61492 D26 -0.02770 0.00000 0.00011 0.00028 0.00039 -0.02731 D27 3.11664 0.00000 0.00013 0.00004 0.00017 3.11681 D28 -3.13566 0.00000 -0.00009 0.00020 0.00010 -3.13555 D29 0.00868 0.00000 -0.00007 -0.00004 -0.00012 0.00857 D30 -0.18742 0.00000 0.00141 -0.00016 0.00125 -0.18617 D31 2.95171 0.00000 0.00144 -0.00017 0.00128 2.95299 D32 2.95157 0.00000 0.00139 0.00007 0.00146 2.95303 D33 -0.19249 0.00000 0.00142 0.00006 0.00149 -0.19100 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.007312 0.001800 NO RMS Displacement 0.002097 0.001200 NO Predicted change in Energy=-2.173288D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688003 0.394413 0.080174 2 6 0 0.782732 0.305864 -0.210469 3 6 0 1.548706 1.602579 0.113843 4 6 0 0.734067 2.845494 -0.102959 5 6 0 -0.607916 2.826794 -0.081678 6 6 0 -1.333072 1.570754 0.123020 7 1 0 -1.197837 -0.554839 0.222544 8 1 0 1.234972 -0.537854 0.346050 9 1 0 1.874344 1.586761 1.177051 10 1 0 1.301518 3.761185 -0.247111 11 1 0 -1.205262 3.725300 -0.215168 12 1 0 -2.401571 1.642764 0.310308 13 1 0 0.905463 0.060487 -1.288190 14 1 0 2.477727 1.641542 -0.487392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501791 0.000000 3 C 2.542374 1.540573 0.000000 4 C 2.839651 2.542370 1.501824 0.000000 5 C 2.439075 2.881939 2.487558 1.342282 0.000000 6 C 1.342284 2.487526 2.881968 2.439076 1.464714 7 H 1.086867 2.202490 3.494248 3.924343 3.446157 8 H 2.153520 1.107292 2.175731 3.449574 3.860058 9 H 3.031576 2.181175 1.112071 2.126750 3.046916 10 H 3.924343 3.494242 2.202492 1.086863 2.132227 11 H 3.383725 3.955336 3.492639 2.132521 1.087178 12 H 2.132523 3.492606 3.955363 3.383722 2.184669 13 H 2.126749 1.112096 2.181172 3.031570 3.376158 14 H 3.449538 2.175714 1.107287 2.153518 3.330258 6 7 8 9 10 6 C 0.000000 7 H 2.132214 0.000000 8 H 3.330289 2.436001 0.000000 9 H 3.376204 3.864690 2.369251 0.000000 10 H 3.446165 5.009532 4.340278 2.661670 0.000000 11 H 2.184668 4.302469 4.944107 3.999449 2.507240 12 H 1.087176 2.507217 4.240380 4.363236 4.302475 13 H 3.046877 2.661731 1.771251 3.057067 3.864696 14 H 3.860027 4.340262 2.643641 1.771284 2.435999 11 12 13 14 11 H 0.000000 12 H 2.458503 0.000000 13 H 4.363186 3.999409 0.000000 14 H 4.240349 4.944075 2.369184 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120979 1.418976 -0.048862 2 6 0 1.202022 0.747839 0.184847 3 6 0 1.202127 -0.747718 -0.184846 4 6 0 -0.120847 -1.418994 0.048832 5 6 0 -1.271161 -0.727983 0.080490 6 6 0 -1.271233 0.727860 -0.080472 7 1 0 -0.087692 2.499665 -0.159689 8 1 0 2.001641 1.266470 -0.378826 9 1 0 1.461694 -0.865612 -1.259754 10 1 0 -0.087431 -2.499683 0.159581 11 1 0 -2.235482 -1.208309 0.226532 12 1 0 -2.235600 1.208092 -0.226509 13 1 0 1.461559 0.865737 1.259788 14 1 0 2.001732 -1.266243 0.378934 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0834243 5.0089073 2.6464915 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9125386791 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\retry mos\exercise2_diene_reoptimisationformos_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000115 0.000004 -0.000066 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310461644669E-01 A.U. after 9 cycles NFock= 8 Conv=0.65D-08 -V/T= 1.0016 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 -0.000014547 0.000001211 0.000001042 2 6 0.000012404 -0.000025788 -0.000023840 3 6 0.000005998 0.000016427 0.000009845 4 6 0.000003164 -0.000001737 0.000002897 5 6 -0.000000552 0.000000904 0.000004186 6 6 -0.000000356 0.000001092 -0.000003226 7 1 0.000001190 -0.000000791 -0.000000969 8 1 0.000000343 0.000003082 0.000007781 9 1 -0.000003306 -0.000001325 -0.000005457 10 1 -0.000000404 0.000000865 -0.000000734 11 1 -0.000000456 0.000000235 -0.000001712 12 1 -0.000000604 0.000000371 0.000001727 13 1 -0.000004062 0.000006950 0.000013023 14 1 0.000001188 -0.000001494 -0.000004563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025788 RMS 0.000007620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014602 RMS 0.000003235 Search for a local minimum. Step number 22 out of a maximum of 81 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 15 16 18 19 20 21 22 DE= -2.25D-07 DEPred=-2.17D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.77D-02 DXMaxT set to 1.11D+00 ITU= 0 1 1 1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00101 0.00614 0.01804 0.02023 0.02097 Eigenvalues --- 0.02201 0.02956 0.04356 0.04593 0.05061 Eigenvalues --- 0.06449 0.08522 0.10305 0.10377 0.12325 Eigenvalues --- 0.15724 0.15833 0.15944 0.16096 0.20369 Eigenvalues --- 0.20972 0.22000 0.31169 0.33627 0.33771 Eigenvalues --- 0.33878 0.34296 0.34940 0.36780 0.37021 Eigenvalues --- 0.37927 0.43898 0.46661 0.51625 0.68022 Eigenvalues --- 0.73208 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.51515577D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.17277 -0.12607 -0.08207 0.05288 -0.01751 Iteration 1 RMS(Cart)= 0.00038192 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83797 0.00001 0.00001 0.00001 0.00002 2.83800 R2 2.53655 0.00000 -0.00001 0.00000 0.00000 2.53654 R3 2.05388 0.00000 0.00000 0.00000 0.00001 2.05389 R4 2.91126 0.00001 0.00004 0.00002 0.00006 2.91132 R5 2.09248 0.00000 0.00000 0.00001 0.00001 2.09249 R6 2.10156 -0.00001 -0.00002 -0.00004 -0.00006 2.10150 R7 2.83804 0.00000 -0.00001 -0.00001 -0.00002 2.83802 R8 2.10151 -0.00001 -0.00002 -0.00001 -0.00002 2.10149 R9 2.09247 0.00000 0.00002 0.00000 0.00002 2.09249 R10 2.53655 0.00000 -0.00001 0.00000 0.00000 2.53654 R11 2.05387 0.00000 0.00000 0.00001 0.00001 2.05388 R12 2.76791 0.00000 -0.00003 0.00001 -0.00002 2.76789 R13 2.05447 0.00000 0.00000 0.00000 0.00001 2.05447 R14 2.05447 0.00000 0.00000 0.00001 0.00001 2.05447 A1 2.12761 0.00000 0.00006 0.00001 0.00007 2.12769 A2 2.01888 0.00000 -0.00002 -0.00003 -0.00005 2.01883 A3 2.13625 0.00000 -0.00004 0.00002 -0.00002 2.13623 A4 1.97855 0.00000 0.00010 -0.00001 0.00009 1.97864 A5 1.92584 0.00000 -0.00008 0.00001 -0.00008 1.92576 A6 1.88456 0.00000 0.00000 -0.00001 -0.00001 1.88454 A7 1.90973 0.00000 -0.00005 -0.00002 -0.00007 1.90966 A8 1.91225 0.00000 -0.00004 0.00003 -0.00001 1.91223 A9 1.84820 0.00000 0.00008 0.00001 0.00009 1.84829 A10 1.97851 0.00000 0.00010 0.00001 0.00012 1.97863 A11 1.91228 0.00000 -0.00002 -0.00002 -0.00003 1.91224 A12 1.90972 0.00000 -0.00002 -0.00003 -0.00005 1.90966 A13 1.88454 0.00000 0.00001 -0.00001 0.00000 1.88454 A14 1.92581 0.00000 -0.00006 0.00002 -0.00005 1.92576 A15 1.84829 0.00000 -0.00003 0.00003 0.00001 1.84829 A16 2.12762 0.00000 0.00006 0.00000 0.00006 2.12768 A17 2.01884 0.00000 -0.00003 0.00000 -0.00003 2.01881 A18 2.13628 0.00000 -0.00004 0.00000 -0.00003 2.13625 A19 2.10498 0.00000 0.00003 0.00000 0.00003 2.10500 A20 2.13633 0.00000 -0.00002 0.00001 -0.00002 2.13631 A21 2.04188 0.00000 0.00000 0.00000 -0.00001 2.04187 A22 2.10497 0.00000 0.00002 0.00000 0.00003 2.10500 A23 2.13633 0.00000 -0.00002 0.00000 -0.00002 2.13631 A24 2.04188 0.00000 0.00000 -0.00001 -0.00001 2.04188 D1 0.40919 0.00000 -0.00054 -0.00004 -0.00058 0.40861 D2 2.55807 0.00000 -0.00060 -0.00007 -0.00067 2.55740 D3 -1.71273 0.00000 -0.00055 -0.00006 -0.00061 -1.71334 D4 -2.76364 0.00000 -0.00053 -0.00003 -0.00056 -2.76419 D5 -0.61475 0.00000 -0.00059 -0.00006 -0.00065 -0.61540 D6 1.39763 0.00000 -0.00054 -0.00005 -0.00059 1.39704 D7 -0.02738 0.00000 0.00003 0.00002 0.00005 -0.02733 D8 3.11678 0.00000 0.00003 0.00005 0.00008 3.11686 D9 -3.13563 0.00000 0.00002 0.00001 0.00003 -3.13560 D10 0.00853 0.00000 0.00002 0.00004 0.00006 0.00859 D11 -0.57046 0.00000 0.00076 0.00000 0.00076 -0.56970 D12 1.53585 0.00000 0.00084 -0.00002 0.00082 1.53667 D13 -2.72810 0.00000 0.00079 -0.00001 0.00078 -2.72732 D14 -2.72819 0.00000 0.00084 0.00002 0.00086 -2.72733 D15 -0.62187 0.00000 0.00092 0.00000 0.00091 -0.62096 D16 1.39736 0.00000 0.00086 0.00001 0.00087 1.39823 D17 1.53587 0.00000 0.00080 0.00000 0.00080 1.53667 D18 -2.64100 0.00000 0.00087 -0.00002 0.00085 -2.64014 D19 -0.62177 0.00000 0.00082 -0.00001 0.00081 -0.62095 D20 0.40911 0.00000 -0.00054 0.00005 -0.00049 0.40862 D21 -2.76372 0.00000 -0.00049 0.00003 -0.00046 -2.76418 D22 -1.71281 0.00000 -0.00059 0.00007 -0.00053 -1.71334 D23 1.39754 0.00000 -0.00054 0.00005 -0.00049 1.39705 D24 2.55791 0.00000 -0.00054 0.00003 -0.00051 2.55741 D25 -0.61492 0.00000 -0.00049 0.00001 -0.00047 -0.61539 D26 -0.02731 0.00000 0.00003 -0.00006 -0.00003 -0.02734 D27 3.11681 0.00000 0.00005 -0.00001 0.00003 3.11685 D28 -3.13555 0.00000 -0.00003 -0.00004 -0.00007 -3.13562 D29 0.00857 0.00000 -0.00001 0.00000 0.00000 0.00856 D30 -0.18617 0.00000 0.00025 0.00002 0.00028 -0.18589 D31 2.95299 0.00000 0.00025 0.00000 0.00025 2.95324 D32 2.95303 0.00000 0.00024 -0.00002 0.00022 2.95325 D33 -0.19100 0.00000 0.00023 -0.00004 0.00019 -0.19081 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001415 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-5.777797D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5018 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5406 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1073 -DE/DX = 0.0 ! ! R6 R(2,13) 1.1121 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5018 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1121 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1073 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3423 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0869 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4647 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0872 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.9033 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.6733 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.398 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.3626 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.3427 -DE/DX = 0.0 ! ! A6 A(1,2,13) 107.9771 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.4196 -DE/DX = 0.0 ! ! A8 A(3,2,13) 109.5637 -DE/DX = 0.0 ! ! A9 A(8,2,13) 105.8943 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.3604 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.5654 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.4186 -DE/DX = 0.0 ! ! A13 A(4,3,9) 107.9763 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.3406 -DE/DX = 0.0 ! ! A15 A(9,3,14) 105.8991 -DE/DX = 0.0 ! ! A16 A(3,4,5) 121.9037 -DE/DX = 0.0 ! ! A17 A(3,4,10) 115.6712 -DE/DX = 0.0 ! ! A18 A(5,4,10) 122.3998 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.6063 -DE/DX = 0.0 ! ! A20 A(4,5,11) 122.4025 -DE/DX = 0.0 ! ! A21 A(6,5,11) 116.9911 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.606 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.4026 -DE/DX = 0.0 ! ! A24 A(5,6,12) 116.9912 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 23.4449 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 146.5668 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -98.1322 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -158.3446 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -35.2227 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 80.0783 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.5688 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 178.5784 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -179.6586 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.4886 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -32.6851 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 87.9979 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -156.3088 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -156.3138 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -35.6308 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 80.0626 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 87.9991 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) -151.3179 -DE/DX = 0.0 ! ! D19 D(13,2,3,14) -35.6246 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 23.4402 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -158.3497 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -98.1371 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 80.073 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 146.5577 -DE/DX = 0.0 ! ! D25 D(14,3,4,10) -35.2322 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -1.5646 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 178.5802 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -179.6539 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.4909 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -10.6668 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 169.1937 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 169.196 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -10.9435 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688003 0.394413 0.080174 2 6 0 0.782732 0.305864 -0.210469 3 6 0 1.548706 1.602579 0.113843 4 6 0 0.734067 2.845494 -0.102959 5 6 0 -0.607916 2.826794 -0.081678 6 6 0 -1.333072 1.570754 0.123020 7 1 0 -1.197837 -0.554839 0.222544 8 1 0 1.234972 -0.537854 0.346050 9 1 0 1.874344 1.586761 1.177051 10 1 0 1.301518 3.761185 -0.247111 11 1 0 -1.205262 3.725300 -0.215168 12 1 0 -2.401571 1.642764 0.310308 13 1 0 0.905463 0.060487 -1.288190 14 1 0 2.477727 1.641542 -0.487392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501791 0.000000 3 C 2.542374 1.540573 0.000000 4 C 2.839651 2.542370 1.501824 0.000000 5 C 2.439075 2.881939 2.487558 1.342282 0.000000 6 C 1.342284 2.487526 2.881968 2.439076 1.464714 7 H 1.086867 2.202490 3.494248 3.924343 3.446157 8 H 2.153520 1.107292 2.175731 3.449574 3.860058 9 H 3.031576 2.181175 1.112071 2.126750 3.046916 10 H 3.924343 3.494242 2.202492 1.086863 2.132227 11 H 3.383725 3.955336 3.492639 2.132521 1.087178 12 H 2.132523 3.492606 3.955363 3.383722 2.184669 13 H 2.126749 1.112096 2.181172 3.031570 3.376158 14 H 3.449538 2.175714 1.107287 2.153518 3.330258 6 7 8 9 10 6 C 0.000000 7 H 2.132214 0.000000 8 H 3.330289 2.436001 0.000000 9 H 3.376204 3.864690 2.369251 0.000000 10 H 3.446165 5.009532 4.340278 2.661670 0.000000 11 H 2.184668 4.302469 4.944107 3.999449 2.507240 12 H 1.087176 2.507217 4.240380 4.363236 4.302475 13 H 3.046877 2.661731 1.771251 3.057067 3.864696 14 H 3.860027 4.340262 2.643641 1.771284 2.435999 11 12 13 14 11 H 0.000000 12 H 2.458503 0.000000 13 H 4.363186 3.999409 0.000000 14 H 4.240349 4.944075 2.369184 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120979 1.418976 -0.048862 2 6 0 1.202022 0.747839 0.184847 3 6 0 1.202127 -0.747718 -0.184846 4 6 0 -0.120847 -1.418994 0.048832 5 6 0 -1.271161 -0.727983 0.080490 6 6 0 -1.271233 0.727860 -0.080472 7 1 0 -0.087692 2.499665 -0.159689 8 1 0 2.001641 1.266470 -0.378826 9 1 0 1.461694 -0.865612 -1.259754 10 1 0 -0.087431 -2.499683 0.159581 11 1 0 -2.235482 -1.208309 0.226532 12 1 0 -2.235600 1.208092 -0.226509 13 1 0 1.461559 0.865737 1.259788 14 1 0 2.001732 -1.266243 0.378934 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0834243 5.0089073 2.6464915 ********************************************************************** 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) Virtual (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 -- -1.07518 -0.95091 -0.94715 -0.79633 -0.75833 Alpha occ. eigenvalues -- -0.63245 -0.60671 -0.55672 -0.53172 -0.51211 Alpha occ. eigenvalues -- -0.48650 -0.46497 -0.42933 -0.41361 -0.41195 Alpha occ. eigenvalues -- -0.32410 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14675 0.15499 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20114 0.21097 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22422 0.22950 0.23262 0.23621 0.24156 Alpha virt. eigenvalues -- 0.24175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07518 -0.95091 -0.94715 -0.79633 -0.75833 1 1 C 1S 0.36471 0.07075 -0.47016 0.02807 0.36307 2 1PX -0.00566 -0.23048 0.03378 -0.31088 0.01524 3 1PY -0.12126 -0.02925 0.00387 -0.01220 0.14838 4 1PZ 0.01142 -0.01592 -0.00727 -0.05000 -0.01077 5 2 C 1S 0.37224 -0.39231 -0.22980 -0.36237 -0.14255 6 1PX -0.08400 -0.07809 0.08286 -0.03389 -0.18519 7 1PY -0.05425 0.07258 -0.14035 -0.19051 0.16074 8 1PZ -0.02389 0.01455 0.00012 -0.05626 -0.00517 9 3 C 1S 0.37223 -0.39232 0.22980 0.36238 -0.14254 10 1PX -0.08400 -0.07807 -0.08284 0.03392 -0.18516 11 1PY 0.05425 -0.07258 -0.14035 -0.19050 -0.16076 12 1PZ 0.02389 -0.01455 0.00012 -0.05626 0.00515 13 4 C 1S 0.36469 0.07074 0.47016 -0.02809 0.36308 14 1PX -0.00567 -0.23048 -0.03379 0.31087 0.01526 15 1PY 0.12125 0.02923 0.00387 -0.01217 -0.14838 16 1PZ -0.01141 0.01592 -0.00726 -0.05000 0.01075 17 5 C 1S 0.34930 0.41096 0.26874 -0.28004 -0.21037 18 1PX 0.12158 -0.01925 0.11020 0.00446 0.23642 19 1PY 0.04470 0.07123 -0.18268 0.17509 -0.24204 20 1PZ -0.01269 -0.00811 0.00242 -0.02987 0.01010 21 6 C 1S 0.34931 0.41097 -0.26872 0.28005 -0.21037 22 1PX 0.12159 -0.01924 -0.11018 -0.00449 0.23639 23 1PY -0.04468 -0.07122 -0.18269 0.17508 0.24206 24 1PZ 0.01268 0.00811 0.00243 -0.02988 -0.01011 25 7 H 1S 0.11484 0.01532 -0.21442 0.00146 0.25550 26 8 H 1S 0.13629 -0.19303 -0.10724 -0.21093 -0.09710 27 9 H 1S 0.14656 -0.17428 0.10004 0.20733 -0.08262 28 10 H 1S 0.11483 0.01532 0.21442 -0.00146 0.25551 29 11 H 1S 0.10392 0.18169 0.11467 -0.17472 -0.15800 30 12 H 1S 0.10393 0.18169 -0.11466 0.17473 -0.15800 31 13 H 1S 0.14657 -0.17427 -0.10003 -0.20732 -0.08264 32 14 H 1S 0.13629 -0.19304 0.10724 0.21093 -0.09709 6 7 8 9 10 O O O O O Eigenvalues -- -0.63245 -0.60671 -0.55672 -0.53172 -0.51211 1 1 C 1S 0.03062 -0.20395 0.12604 0.02746 -0.06114 2 1PX -0.01830 -0.12290 -0.03439 0.40123 0.02334 3 1PY 0.34722 -0.17813 0.07043 0.04381 0.46613 4 1PZ -0.03094 0.10279 0.16514 0.08000 -0.03260 5 2 C 1S 0.01650 0.15886 -0.09260 -0.00265 -0.04649 6 1PX 0.23739 0.13175 -0.17401 -0.28020 0.16768 7 1PY 0.14473 -0.01453 -0.13008 0.28183 -0.01804 8 1PZ 0.01270 0.31019 0.38935 0.05208 0.11723 9 3 C 1S 0.01650 -0.15887 0.09260 -0.00266 0.04648 10 1PX 0.23739 -0.13175 0.17405 -0.28009 -0.16774 11 1PY -0.14469 -0.01454 -0.13005 -0.28187 -0.01818 12 1PZ -0.01270 0.31019 0.38939 -0.05208 0.11725 13 4 C 1S 0.03063 0.20395 -0.12604 0.02744 0.06115 14 1PX -0.01826 0.12292 0.03434 0.40123 -0.02326 15 1PY -0.34721 -0.17812 0.07042 -0.04392 0.46611 16 1PZ 0.03093 0.10277 0.16517 -0.07997 -0.03258 17 5 C 1S 0.04093 -0.20921 0.11562 0.00194 0.03969 18 1PX -0.32148 0.14081 -0.16138 -0.22071 0.29774 19 1PY -0.18846 0.10377 -0.03917 0.33081 0.01687 20 1PZ 0.03530 0.02566 0.15479 -0.04165 -0.04528 21 6 C 1S 0.04094 0.20921 -0.11562 0.00195 -0.03968 22 1PX -0.32150 -0.14081 0.16141 -0.22058 -0.29778 23 1PY 0.18843 0.10376 -0.03911 -0.33084 0.01669 24 1PZ -0.03530 0.02567 0.15478 0.04170 -0.04527 25 7 H 1S 0.24143 -0.23256 0.10333 0.05354 0.31628 26 8 H 1S 0.16307 0.02867 -0.31704 -0.07135 0.01686 27 9 H 1S 0.06583 -0.29265 -0.17932 0.00795 -0.08674 28 10 H 1S 0.24143 0.23256 -0.10333 0.05364 -0.31626 29 11 H 1S 0.26170 -0.21544 0.18721 0.03750 -0.18064 30 12 H 1S 0.26170 0.21544 -0.18721 0.03743 0.18061 31 13 H 1S 0.06583 0.29264 0.17930 0.00795 0.08672 32 14 H 1S 0.16306 -0.02865 0.31708 -0.07130 -0.01684 11 12 13 14 15 O O O O O Eigenvalues -- -0.48650 -0.46497 -0.42933 -0.41361 -0.41195 1 1 C 1S -0.01139 -0.02648 0.02613 0.00306 -0.02374 2 1PX -0.09264 -0.09909 0.36443 0.05661 -0.03227 3 1PY 0.03124 -0.03987 -0.08587 -0.30986 0.05787 4 1PZ 0.00199 0.22101 0.07305 -0.00257 0.37216 5 2 C 1S -0.08630 -0.00598 0.01228 0.00235 -0.01456 6 1PX 0.30834 -0.02551 -0.38984 -0.05531 0.04405 7 1PY 0.36758 0.09154 0.02987 0.38125 0.04385 8 1PZ 0.04543 0.48276 -0.01736 -0.11164 -0.15233 9 3 C 1S -0.08630 -0.00597 -0.01228 0.00237 0.01456 10 1PX 0.30839 -0.02550 0.38985 -0.05546 -0.04396 11 1PY -0.36754 -0.09155 0.02978 -0.38120 0.04440 12 1PZ -0.04544 -0.48274 -0.01732 0.11141 -0.15245 13 4 C 1S -0.01140 -0.02648 -0.02614 0.00311 0.02374 14 1PX -0.09263 -0.09908 -0.36443 0.05674 0.03219 15 1PY -0.03130 0.03992 -0.08581 0.30997 0.05742 16 1PZ -0.00199 -0.22096 0.07305 0.00309 0.37220 17 5 C 1S 0.06573 -0.00486 -0.03303 -0.01169 -0.01108 18 1PX 0.23776 0.01016 0.29560 -0.02730 0.07491 19 1PY 0.27285 -0.14422 -0.01451 -0.32681 0.06672 20 1PZ -0.05067 -0.08849 -0.02163 0.06185 0.54118 21 6 C 1S 0.06573 -0.00487 0.03303 -0.01168 0.01111 22 1PX 0.23783 0.01013 -0.29560 -0.02735 -0.07487 23 1PY -0.27282 0.14423 -0.01442 0.32690 0.06625 24 1PZ 0.05067 0.08854 -0.02164 -0.06109 0.54125 25 7 H 1S 0.01819 -0.07116 -0.05372 -0.27222 0.00098 26 8 H 1S 0.23867 -0.17573 -0.20896 0.16678 0.10602 27 9 H 1S 0.07132 0.36238 0.07742 -0.06756 0.11899 28 10 H 1S 0.01822 -0.07120 0.05363 -0.27223 -0.00059 29 11 H 1S -0.22441 0.03001 -0.24243 0.14808 -0.02766 30 12 H 1S -0.22443 0.03002 0.24248 0.14805 0.02745 31 13 H 1S 0.07130 0.36240 -0.07743 -0.06772 -0.11893 32 14 H 1S 0.23865 -0.17574 0.20902 0.16655 -0.10624 16 17 18 19 20 O V V V V Eigenvalues -- -0.32410 0.02134 0.07994 0.14675 0.15499 1 1 C 1S 0.01016 0.00174 -0.00828 -0.08861 0.18853 2 1PX -0.04704 -0.06791 -0.02725 -0.11920 0.39924 3 1PY 0.04316 0.05693 0.04899 0.16473 -0.15511 4 1PZ 0.50393 0.54964 0.42510 -0.07057 0.04851 5 2 C 1S 0.01285 -0.02400 0.00914 -0.11214 -0.13862 6 1PX 0.01438 0.00086 0.00354 -0.12491 0.41383 7 1PY -0.04031 0.04867 -0.02001 0.57414 -0.12575 8 1PZ -0.16650 -0.01305 -0.00301 0.07697 0.07861 9 3 C 1S 0.01285 0.02401 0.00915 0.11206 -0.13877 10 1PX 0.01436 -0.00087 0.00355 0.12507 0.41388 11 1PY 0.04032 0.04868 0.02003 0.57423 0.12542 12 1PZ 0.16649 -0.01305 0.00302 0.07692 -0.07870 13 4 C 1S 0.01015 -0.00174 -0.00828 0.08872 0.18854 14 1PX -0.04704 0.06792 -0.02725 0.11941 0.39926 15 1PY -0.04313 0.05690 -0.04897 0.16484 0.15511 16 1PZ -0.50393 0.54963 -0.42512 -0.07056 -0.04847 17 5 C 1S -0.00151 0.00104 0.00032 0.04305 -0.01228 18 1PX -0.03039 -0.04217 0.05702 -0.01184 0.11581 19 1PY -0.04748 -0.04452 0.05953 0.20460 -0.01878 20 1PZ -0.41935 -0.41480 0.54849 -0.00411 -0.02018 21 6 C 1S -0.00151 -0.00104 0.00031 -0.04306 -0.01228 22 1PX -0.03038 0.04217 0.05701 0.01187 0.11578 23 1PY 0.04749 -0.04453 -0.05952 0.20462 0.01871 24 1PZ 0.41936 -0.41481 -0.54849 -0.00408 0.02017 25 7 H 1S -0.00314 -0.00766 0.00704 -0.15722 -0.00689 26 8 H 1S 0.08603 0.05958 0.04037 -0.08592 -0.14292 27 9 H 1S -0.15995 0.08549 -0.07690 0.01978 -0.06990 28 10 H 1S -0.00314 0.00765 0.00706 0.15720 -0.00699 29 11 H 1S -0.01083 0.01363 0.01831 0.07498 0.16275 30 12 H 1S -0.01083 -0.01364 0.01831 -0.07490 0.16276 31 13 H 1S -0.15997 -0.08550 -0.07691 -0.01981 -0.06985 32 14 H 1S 0.08603 -0.05958 0.04038 0.08585 -0.14298 21 22 23 24 25 V V V V V Eigenvalues -- 0.17006 0.18074 0.20114 0.21097 0.21259 1 1 C 1S -0.10620 0.13961 -0.01505 -0.23327 -0.28334 2 1PX -0.18759 0.33441 -0.09117 0.13771 0.07096 3 1PY 0.14807 0.02669 -0.02014 0.30113 -0.07413 4 1PZ -0.00218 0.02531 -0.07179 0.00356 -0.01943 5 2 C 1S 0.25641 -0.10145 0.04424 0.14696 -0.05362 6 1PX -0.26867 0.26751 -0.21454 0.00455 -0.16333 7 1PY -0.24337 -0.10134 -0.07836 0.12535 -0.05837 8 1PZ -0.20703 0.11184 0.38271 -0.22049 0.18787 9 3 C 1S -0.25638 0.10144 -0.04426 0.14694 -0.05362 10 1PX 0.26860 -0.26745 0.21448 0.00467 -0.16338 11 1PY -0.24338 -0.10136 -0.07828 -0.12537 0.05839 12 1PZ -0.20696 0.11181 0.38249 0.22067 -0.18800 13 4 C 1S 0.10614 -0.13960 0.01507 -0.23326 -0.28333 14 1PX 0.18747 -0.33434 0.09113 0.13780 0.07094 15 1PY 0.14806 0.02665 -0.02000 -0.30112 0.07413 16 1PZ -0.00217 0.02532 -0.07176 -0.00361 0.01946 17 5 C 1S 0.18615 0.15561 0.06295 0.16971 -0.04900 18 1PX 0.05138 -0.11386 0.06033 0.31868 0.29564 19 1PY 0.35334 0.42364 0.02579 -0.10214 0.00462 20 1PZ -0.05439 -0.03672 0.01400 -0.01511 -0.05773 21 6 C 1S -0.18615 -0.15559 -0.06302 0.16970 -0.04899 22 1PX -0.05146 0.11387 -0.06041 0.31863 0.29564 23 1PY 0.35333 0.42366 0.02575 0.10215 -0.00459 24 1PZ -0.05441 -0.03671 0.01402 0.01511 0.05772 25 7 H 1S -0.06679 -0.17830 0.02602 -0.10778 0.27575 26 8 H 1S -0.00346 -0.00061 0.37037 -0.27551 0.26413 27 9 H 1S -0.12329 0.10260 0.37273 0.10212 -0.10936 28 10 H 1S 0.06680 0.17829 -0.02592 -0.10778 0.27575 29 11 H 1S 0.08287 -0.04912 0.01338 0.10466 0.29932 30 12 H 1S -0.08293 0.04916 -0.01338 0.10463 0.29932 31 13 H 1S 0.12334 -0.10263 -0.37292 0.10197 -0.10926 32 14 H 1S 0.00349 0.00058 -0.37017 -0.27568 0.26425 26 27 28 29 30 V V V V V Eigenvalues -- 0.22117 0.22422 0.22950 0.23262 0.23621 1 1 C 1S -0.30306 -0.04364 -0.20079 0.14047 -0.21794 2 1PX 0.20349 -0.09270 -0.01862 0.11676 0.13155 3 1PY 0.04728 -0.24794 -0.23510 0.25037 -0.15926 4 1PZ 0.01213 0.06660 0.01301 -0.01619 0.02869 5 2 C 1S 0.18545 -0.14355 0.24017 -0.19590 -0.32661 6 1PX 0.03041 0.02033 0.12243 -0.10569 -0.17970 7 1PY -0.01208 0.02736 0.14498 -0.11476 0.01876 8 1PZ 0.03926 -0.35367 0.05725 -0.02120 -0.04387 9 3 C 1S -0.18537 -0.14354 0.24006 0.19599 0.32664 10 1PX -0.03041 0.02036 0.12236 0.10574 0.17970 11 1PY -0.01209 -0.02737 -0.14491 -0.11480 0.01878 12 1PZ 0.03913 0.35377 -0.05727 -0.02126 -0.04391 13 4 C 1S 0.30307 -0.04353 -0.20079 -0.14055 0.21790 14 1PX -0.20348 -0.09283 -0.01857 -0.11677 -0.13149 15 1PY 0.04718 0.24794 0.23501 0.25046 -0.15928 16 1PZ 0.01216 -0.06658 -0.01299 -0.01617 0.02868 17 5 C 1S -0.37803 -0.15461 0.11211 -0.27851 0.00592 18 1PX -0.07960 -0.01397 -0.09920 0.12277 -0.15783 19 1PY 0.13408 0.08552 -0.10586 -0.07870 0.15195 20 1PZ -0.01052 0.01379 0.01885 -0.00101 -0.00742 21 6 C 1S 0.37808 -0.15447 0.11197 0.27857 -0.00584 22 1PX 0.07958 -0.01393 -0.09919 -0.12281 0.15781 23 1PY 0.13411 -0.08545 0.10585 -0.07865 0.15202 24 1PZ -0.01053 -0.01379 -0.01885 -0.00102 -0.00743 25 7 H 1S 0.18384 0.25511 0.34797 -0.30957 0.26561 26 8 H 1S -0.12779 -0.11023 -0.24851 0.22095 0.27172 27 9 H 1S 0.16676 0.38847 -0.22251 -0.16998 -0.26714 28 10 H 1S -0.18390 0.25504 0.34789 0.30971 -0.26558 29 11 H 1S 0.28643 0.13056 -0.20191 0.26077 -0.06288 30 12 H 1S -0.28648 0.13044 -0.20179 -0.26087 0.06281 31 13 H 1S -0.16692 0.38837 -0.22257 0.16984 0.26708 32 14 H 1S 0.12780 -0.11033 -0.24835 -0.22102 -0.27172 31 32 V V Eigenvalues -- 0.24156 0.24175 1 1 C 1S 0.13340 0.12238 2 1PX -0.07144 -0.26139 3 1PY -0.30241 0.01076 4 1PZ 0.02410 -0.03588 5 2 C 1S -0.09437 0.23930 6 1PX 0.11213 0.07280 7 1PY 0.04864 0.13440 8 1PZ 0.00113 0.04977 9 3 C 1S 0.09486 0.23916 10 1PX -0.11197 0.07306 11 1PY 0.04835 -0.13449 12 1PZ 0.00102 -0.04979 13 4 C 1S -0.13314 0.12266 14 1PX 0.07094 -0.26155 15 1PY -0.30242 -0.01017 16 1PZ 0.02415 0.03583 17 5 C 1S 0.06454 -0.30154 18 1PX 0.43916 0.05398 19 1PY 0.15079 0.22832 20 1PZ -0.04803 -0.03592 21 6 C 1S -0.06516 -0.30141 22 1PX -0.43907 0.05491 23 1PY 0.15028 -0.22861 24 1PZ -0.04795 0.03603 25 7 H 1S 0.15619 -0.08234 26 8 H 1S -0.02026 -0.19578 27 9 H 1S -0.03279 -0.19182 28 10 H 1S -0.15637 -0.08203 29 11 H 1S 0.33706 0.32041 30 12 H 1S -0.33641 0.32111 31 13 H 1S 0.03239 -0.19182 32 14 H 1S 0.01985 -0.19585 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11355 2 1PX 0.01197 0.97399 3 1PY 0.06107 0.00703 1.05070 4 1PZ -0.00691 0.00202 -0.00397 0.99192 5 2 C 1S 0.23053 0.37060 -0.21337 0.06820 1.08235 6 1PX -0.43376 -0.53482 0.32549 -0.11355 0.04216 7 1PY 0.19615 0.29322 -0.06872 0.04179 0.01952 8 1PZ -0.08581 -0.13172 0.07630 0.12741 0.01427 9 3 C 1S 0.00130 0.00096 0.00603 -0.00307 0.20051 10 1PX 0.00704 0.01102 0.00877 0.01315 -0.02613 11 1PY -0.00397 -0.01418 0.01576 -0.01474 0.42683 12 1PZ 0.00650 0.00095 0.00454 0.02138 0.10628 13 4 C 1S -0.02367 -0.00798 0.01734 0.00536 0.00130 14 1PX -0.00798 -0.01987 0.00258 -0.04141 0.00096 15 1PY -0.01734 -0.00259 0.00854 -0.02044 -0.00603 16 1PZ -0.00536 0.04141 -0.02045 -0.25068 0.00307 17 5 C 1S 0.00145 0.00210 0.01014 -0.00254 -0.02508 18 1PX -0.00692 0.00874 -0.00911 0.01096 -0.01516 19 1PY -0.00457 0.01903 0.01603 -0.00030 -0.01627 20 1PZ -0.00218 -0.00817 -0.00569 -0.00942 -0.01731 21 6 C 1S 0.32143 -0.42638 -0.27209 -0.00975 0.00014 22 1PX 0.44506 -0.40251 -0.33577 -0.09524 -0.01142 23 1PY 0.25151 -0.33518 -0.06079 0.07996 0.00315 24 1PZ 0.00877 -0.09377 0.08033 0.93343 -0.00680 25 7 H 1S 0.57189 0.02397 0.79457 -0.08134 -0.02163 26 8 H 1S -0.00634 0.00295 0.00273 -0.02992 0.51047 27 9 H 1S 0.00298 0.00931 -0.00551 -0.02857 0.00096 28 10 H 1S 0.00971 0.00354 -0.00514 -0.00416 0.03094 29 11 H 1S 0.03724 -0.04271 -0.02851 -0.02039 0.00954 30 12 H 1S -0.01907 0.01106 0.01484 0.00121 0.04464 31 13 H 1S 0.00148 -0.00435 0.00591 0.04354 0.49997 32 14 H 1S 0.03496 0.04242 -0.02380 0.02771 -0.00992 6 7 8 9 10 6 1PX 1.03798 7 1PY 0.03331 1.00231 8 1PZ -0.01906 -0.02138 1.13444 9 3 C 1S -0.02607 -0.42683 -0.10629 1.08235 10 1PX 0.08718 0.02206 0.00200 0.04217 1.03799 11 1PY -0.02195 -0.69717 -0.19390 -0.01952 -0.03331 12 1PZ -0.00198 -0.19388 0.01862 -0.01427 0.01905 13 4 C 1S 0.00704 0.00397 -0.00650 0.23052 -0.43374 14 1PX 0.01102 0.01418 -0.00095 0.37057 -0.53478 15 1PY -0.00877 0.01576 0.00454 0.21340 -0.32555 16 1PZ -0.01315 -0.01474 0.02138 -0.06819 0.11354 17 5 C 1S 0.02167 0.00859 0.00873 0.00014 0.00919 18 1PX 0.00153 0.01958 0.00559 -0.01142 0.02708 19 1PY 0.02823 -0.01547 0.00469 -0.00315 -0.01493 20 1PZ -0.00121 0.03519 -0.00231 0.00679 -0.01046 21 6 C 1S 0.00919 0.00282 -0.00258 -0.02508 0.02167 22 1PX 0.02708 -0.01784 0.00972 -0.01516 0.00153 23 1PY 0.01493 0.00774 -0.00804 0.01627 -0.02823 24 1PZ 0.01046 0.00040 -0.06768 0.01732 0.00120 25 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0.00000 1.04216 19 1PY 0.00000 0.00000 0.00000 0.99237 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02859 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10378 22 1PX 0.00000 1.04217 23 1PY 0.00000 0.00000 0.99236 24 1PZ 0.00000 0.00000 0.00000 1.02859 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86605 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86505 27 9 H 1S 0.00000 0.85621 28 10 H 1S 0.00000 0.00000 0.86605 29 11 H 1S 0.00000 0.00000 0.00000 0.85856 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85856 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.85620 32 14 H 1S 0.00000 0.86505 Gross orbital populations: 1 1 1 C 1S 1.11355 2 1PX 0.97399 3 1PY 1.05070 4 1PZ 0.99192 5 2 C 1S 1.08235 6 1PX 1.03798 7 1PY 1.00231 8 1PZ 1.13444 9 3 C 1S 1.08235 10 1PX 1.03799 11 1PY 1.00230 12 1PZ 1.13443 13 4 C 1S 1.11355 14 1PX 0.97399 15 1PY 1.05069 16 1PZ 0.99192 17 5 C 1S 1.10378 18 1PX 1.04216 19 1PY 0.99237 20 1PZ 1.02859 21 6 C 1S 1.10378 22 1PX 1.04217 23 1PY 0.99236 24 1PZ 1.02859 25 7 H 1S 0.86605 26 8 H 1S 0.86505 27 9 H 1S 0.85621 28 10 H 1S 0.86605 29 11 H 1S 0.85856 30 12 H 1S 0.85856 31 13 H 1S 0.85620 32 14 H 1S 0.86505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.130149 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.257086 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.257075 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130156 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166902 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166907 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.866052 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865050 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856206 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866052 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858556 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858556 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.856203 0.000000 14 H 0.000000 0.865050 Mulliken charges: 1 1 C -0.130149 2 C -0.257086 3 C -0.257075 4 C -0.130156 5 C -0.166902 6 C -0.166907 7 H 0.133948 8 H 0.134950 9 H 0.143794 10 H 0.133948 11 H 0.141444 12 H 0.141444 13 H 0.143797 14 H 0.134950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003800 2 C 0.021661 3 C 0.021669 4 C 0.003791 5 C -0.025458 6 C -0.025463 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7501 Y= 0.0001 Z= 0.0001 Tot= 0.7501 N-N= 1.329125386791D+02 E-N=-2.262895392393D+02 KE=-1.967731455708D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075177 -1.083090 2 O -0.950907 -0.960644 3 O -0.947148 -0.948085 4 O -0.796331 -0.790575 5 O -0.758333 -0.750699 6 O -0.632446 -0.618352 7 O -0.606709 -0.625545 8 O -0.556718 -0.567545 9 O -0.531723 -0.461635 10 O -0.512114 -0.499117 11 O -0.486501 -0.475854 12 O -0.464967 -0.475967 13 O -0.429328 -0.414631 14 O -0.413610 -0.410156 15 O -0.411955 -0.412547 16 O -0.324098 -0.344217 17 V 0.021340 -0.265263 18 V 0.079940 -0.225138 19 V 0.146755 -0.177304 20 V 0.154987 -0.185507 21 V 0.170060 -0.184983 22 V 0.180736 -0.164215 23 V 0.201143 -0.229349 24 V 0.210966 -0.180856 25 V 0.212585 -0.222788 26 V 0.221168 -0.228053 27 V 0.224221 -0.209752 28 V 0.229496 -0.228384 29 V 0.232620 -0.218968 30 V 0.236214 -0.211596 31 V 0.241562 -0.159649 32 V 0.241752 -0.195362 Total kinetic energy from orbitals=-1.967731455708D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C6H8|EJR15|14-Dec-2017|0| |# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop= full gfprint||exercise2_diene_reoptimisationformos_pm6||0,1|C,-0.68800 32179,0.3944130642,0.0801740821|C,0.7827319834,0.3058643035,-0.2104689 901|C,1.5487057178,1.6025794207,0.1138431484|C,0.7340669856,2.84549379 54,-0.1029589458|C,-0.6079161601,2.8267937515,-0.0816776591|C,-1.33307 18722,1.5707538111,0.1230200249|H,-1.1978368857,-0.5548388574,0.222544 065|H,1.2349723761,-0.5378542638,0.3460498937|H,1.8743438158,1.5867609 786,1.1770512742|H,1.3015177331,3.7611854368,-0.2471108586|H,-1.205261 7525,3.7253001284,-0.2151680528|H,-2.4015709641,1.6427639727,0.3103082 95|H,0.9054627941,0.0604865916,-1.2881903662|H,2.4777273967,1.64154240 66,-0.4873924508||Version=EM64W-G09RevD.01|State=1-A|HF=0.0310462|RMSD =6.486e-009|RMSF=7.620e-006|Dipole=0.2548999,-0.1485127,-0.0082541|PG= C01 [X(C6H8)]||@ HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 17:51:02 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\retry mos\exercise2_diene_reoptimisationformos_pm6.chk" ---------------------------------------- exercise2_diene_reoptimisationformos_pm6 ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6880032179,0.3944130642,0.0801740821 C,0,0.7827319834,0.3058643035,-0.2104689901 C,0,1.5487057178,1.6025794207,0.1138431484 C,0,0.7340669856,2.8454937954,-0.1029589458 C,0,-0.6079161601,2.8267937515,-0.0816776591 C,0,-1.3330718722,1.5707538111,0.1230200249 H,0,-1.1978368857,-0.5548388574,0.222544065 H,0,1.2349723761,-0.5378542638,0.3460498937 H,0,1.8743438158,1.5867609786,1.1770512742 H,0,1.3015177331,3.7611854368,-0.2471108586 H,0,-1.2052617525,3.7253001284,-0.2151680528 H,0,-2.4015709641,1.6427639727,0.310308295 H,0,0.9054627941,0.0604865916,-1.2881903662 H,0,2.4777273967,1.6415424066,-0.4873924508 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5018 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3423 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5406 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1073 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.1121 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5018 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1121 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.1073 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3423 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4647 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0872 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0872 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.9033 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.6733 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 122.398 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 113.3626 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 110.3427 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 107.9771 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.4196 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 109.5637 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 105.8943 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.3604 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 109.5654 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 109.4186 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 107.9763 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 110.3406 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 105.8991 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 121.9037 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 115.6712 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 122.3998 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.6063 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 122.4025 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 116.9911 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.606 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 122.4026 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 116.9912 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 23.4449 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 146.5668 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -98.1322 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -158.3446 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -35.2227 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 80.0783 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -1.5688 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 178.5784 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -179.6586 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.4886 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -32.6851 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 87.9979 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -156.3088 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -156.3138 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -35.6308 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 80.0626 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) 87.9991 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,9) -151.3179 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,14) -35.6246 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 23.4402 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -158.3497 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,5) -98.1371 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,10) 80.073 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,5) 146.5577 calculate D2E/DX2 analytically ! ! D25 D(14,3,4,10) -35.2322 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -1.5646 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) 178.5802 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) -179.6539 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) 0.4909 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -10.6668 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) 169.1937 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 169.196 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -10.9435 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688003 0.394413 0.080174 2 6 0 0.782732 0.305864 -0.210469 3 6 0 1.548706 1.602579 0.113843 4 6 0 0.734067 2.845494 -0.102959 5 6 0 -0.607916 2.826794 -0.081678 6 6 0 -1.333072 1.570754 0.123020 7 1 0 -1.197837 -0.554839 0.222544 8 1 0 1.234972 -0.537854 0.346050 9 1 0 1.874344 1.586761 1.177051 10 1 0 1.301518 3.761185 -0.247111 11 1 0 -1.205262 3.725300 -0.215168 12 1 0 -2.401571 1.642764 0.310308 13 1 0 0.905463 0.060487 -1.288190 14 1 0 2.477727 1.641542 -0.487392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501791 0.000000 3 C 2.542374 1.540573 0.000000 4 C 2.839651 2.542370 1.501824 0.000000 5 C 2.439075 2.881939 2.487558 1.342282 0.000000 6 C 1.342284 2.487526 2.881968 2.439076 1.464714 7 H 1.086867 2.202490 3.494248 3.924343 3.446157 8 H 2.153520 1.107292 2.175731 3.449574 3.860058 9 H 3.031576 2.181175 1.112071 2.126750 3.046916 10 H 3.924343 3.494242 2.202492 1.086863 2.132227 11 H 3.383725 3.955336 3.492639 2.132521 1.087178 12 H 2.132523 3.492606 3.955363 3.383722 2.184669 13 H 2.126749 1.112096 2.181172 3.031570 3.376158 14 H 3.449538 2.175714 1.107287 2.153518 3.330258 6 7 8 9 10 6 C 0.000000 7 H 2.132214 0.000000 8 H 3.330289 2.436001 0.000000 9 H 3.376204 3.864690 2.369251 0.000000 10 H 3.446165 5.009532 4.340278 2.661670 0.000000 11 H 2.184668 4.302469 4.944107 3.999449 2.507240 12 H 1.087176 2.507217 4.240380 4.363236 4.302475 13 H 3.046877 2.661731 1.771251 3.057067 3.864696 14 H 3.860027 4.340262 2.643641 1.771284 2.435999 11 12 13 14 11 H 0.000000 12 H 2.458503 0.000000 13 H 4.363186 3.999409 0.000000 14 H 4.240349 4.944075 2.369184 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120979 1.418976 -0.048862 2 6 0 1.202022 0.747839 0.184847 3 6 0 1.202127 -0.747718 -0.184846 4 6 0 -0.120847 -1.418994 0.048832 5 6 0 -1.271161 -0.727983 0.080490 6 6 0 -1.271233 0.727860 -0.080472 7 1 0 -0.087692 2.499665 -0.159689 8 1 0 2.001641 1.266470 -0.378826 9 1 0 1.461694 -0.865612 -1.259754 10 1 0 -0.087431 -2.499683 0.159581 11 1 0 -2.235482 -1.208309 0.226532 12 1 0 -2.235600 1.208092 -0.226509 13 1 0 1.461559 0.865737 1.259788 14 1 0 2.001732 -1.266243 0.378934 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0834243 5.0089073 2.6464915 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.228616243604 2.681476699898 -0.092335429036 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.271492690128 1.413210456057 0.349310513634 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.271691074810 -1.412983011281 -0.349308127139 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.228366976917 -2.681509450191 0.092279804682 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 -2.402146135181 -1.375688284732 0.152104920456 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 -2.402283027413 1.375456715959 -0.152069142232 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -0.165713873274 4.723682421869 -0.301768616612 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 3.782553010102 2.393281262955 -0.715877287266 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.762201444163 -1.635768949923 -2.380590663621 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -0.165220374240 -4.723716384080 0.301563815161 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 H11 Shell 11 S 6 bf 29 - 29 -4.224447845907 -2.283372758397 0.428082953320 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -4.224672288418 2.282962617218 -0.428040262765 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 31 - 31 2.761946314364 1.636006078982 2.380653617511 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 32 - 32 3.782725322273 -2.392853042884 0.716081202072 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 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9125386791 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\retry mos\exercise2_diene_reoptimisationformos_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=893396. 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) = 0.310461644670E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.98D-01 Max=3.19D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.16D-02 Max=2.12D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.19D-03 Max=4.85D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.02D-03 Max=6.80D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.36D-05 Max=4.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.32D-05 Max=6.01D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.67D-06 Max=6.21D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.15D-07 Max=1.13D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=2.66D-08 Max=1.11D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.11D-09 Max=1.18D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.26 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) Virtual (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 -- -1.07518 -0.95091 -0.94715 -0.79633 -0.75833 Alpha occ. eigenvalues -- -0.63245 -0.60671 -0.55672 -0.53172 -0.51211 Alpha occ. eigenvalues -- -0.48650 -0.46497 -0.42933 -0.41361 -0.41195 Alpha occ. eigenvalues -- -0.32410 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14675 0.15499 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20114 0.21097 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22422 0.22950 0.23262 0.23621 0.24156 Alpha virt. eigenvalues -- 0.24175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07518 -0.95091 -0.94715 -0.79633 -0.75833 1 1 C 1S 0.36471 0.07075 -0.47016 0.02807 0.36307 2 1PX -0.00566 -0.23048 0.03378 -0.31088 0.01524 3 1PY -0.12126 -0.02925 0.00387 -0.01220 0.14838 4 1PZ 0.01142 -0.01592 -0.00727 -0.05000 -0.01077 5 2 C 1S 0.37224 -0.39231 -0.22980 -0.36237 -0.14255 6 1PX -0.08400 -0.07809 0.08286 -0.03389 -0.18519 7 1PY -0.05425 0.07258 -0.14035 -0.19051 0.16074 8 1PZ -0.02389 0.01455 0.00012 -0.05626 -0.00517 9 3 C 1S 0.37223 -0.39232 0.22980 0.36238 -0.14254 10 1PX -0.08400 -0.07807 -0.08284 0.03392 -0.18516 11 1PY 0.05425 -0.07258 -0.14035 -0.19050 -0.16076 12 1PZ 0.02389 -0.01455 0.00012 -0.05626 0.00515 13 4 C 1S 0.36469 0.07074 0.47016 -0.02809 0.36308 14 1PX -0.00567 -0.23048 -0.03379 0.31087 0.01526 15 1PY 0.12125 0.02923 0.00387 -0.01217 -0.14838 16 1PZ -0.01141 0.01592 -0.00726 -0.05000 0.01075 17 5 C 1S 0.34930 0.41096 0.26874 -0.28004 -0.21037 18 1PX 0.12158 -0.01925 0.11020 0.00446 0.23642 19 1PY 0.04470 0.07123 -0.18268 0.17509 -0.24204 20 1PZ -0.01269 -0.00811 0.00242 -0.02987 0.01010 21 6 C 1S 0.34931 0.41097 -0.26872 0.28005 -0.21037 22 1PX 0.12159 -0.01924 -0.11018 -0.00449 0.23639 23 1PY -0.04468 -0.07122 -0.18269 0.17508 0.24206 24 1PZ 0.01268 0.00811 0.00243 -0.02988 -0.01011 25 7 H 1S 0.11484 0.01532 -0.21442 0.00146 0.25550 26 8 H 1S 0.13629 -0.19303 -0.10724 -0.21093 -0.09710 27 9 H 1S 0.14656 -0.17428 0.10004 0.20733 -0.08262 28 10 H 1S 0.11483 0.01532 0.21442 -0.00146 0.25551 29 11 H 1S 0.10392 0.18169 0.11467 -0.17472 -0.15800 30 12 H 1S 0.10393 0.18169 -0.11466 0.17473 -0.15800 31 13 H 1S 0.14657 -0.17427 -0.10003 -0.20732 -0.08264 32 14 H 1S 0.13629 -0.19304 0.10724 0.21093 -0.09709 6 7 8 9 10 O O O O O Eigenvalues -- -0.63245 -0.60671 -0.55672 -0.53172 -0.51211 1 1 C 1S 0.03062 -0.20395 0.12604 0.02746 -0.06114 2 1PX -0.01830 -0.12290 -0.03439 0.40123 0.02334 3 1PY 0.34722 -0.17813 0.07043 0.04381 0.46613 4 1PZ -0.03094 0.10279 0.16514 0.08000 -0.03260 5 2 C 1S 0.01650 0.15886 -0.09260 -0.00265 -0.04649 6 1PX 0.23739 0.13175 -0.17401 -0.28020 0.16768 7 1PY 0.14473 -0.01453 -0.13008 0.28183 -0.01804 8 1PZ 0.01270 0.31019 0.38935 0.05208 0.11723 9 3 C 1S 0.01650 -0.15887 0.09260 -0.00266 0.04648 10 1PX 0.23739 -0.13175 0.17405 -0.28009 -0.16774 11 1PY -0.14469 -0.01454 -0.13005 -0.28187 -0.01818 12 1PZ -0.01270 0.31019 0.38939 -0.05208 0.11725 13 4 C 1S 0.03063 0.20395 -0.12604 0.02744 0.06115 14 1PX -0.01826 0.12292 0.03434 0.40123 -0.02326 15 1PY -0.34721 -0.17812 0.07042 -0.04392 0.46611 16 1PZ 0.03093 0.10277 0.16517 -0.07997 -0.03258 17 5 C 1S 0.04093 -0.20921 0.11562 0.00194 0.03969 18 1PX -0.32148 0.14081 -0.16138 -0.22071 0.29774 19 1PY -0.18846 0.10377 -0.03917 0.33081 0.01687 20 1PZ 0.03530 0.02566 0.15479 -0.04165 -0.04528 21 6 C 1S 0.04094 0.20921 -0.11562 0.00195 -0.03968 22 1PX -0.32150 -0.14081 0.16141 -0.22058 -0.29778 23 1PY 0.18843 0.10376 -0.03911 -0.33084 0.01669 24 1PZ -0.03530 0.02567 0.15478 0.04170 -0.04527 25 7 H 1S 0.24143 -0.23256 0.10333 0.05354 0.31628 26 8 H 1S 0.16307 0.02867 -0.31704 -0.07135 0.01686 27 9 H 1S 0.06583 -0.29265 -0.17932 0.00795 -0.08674 28 10 H 1S 0.24143 0.23256 -0.10333 0.05364 -0.31626 29 11 H 1S 0.26170 -0.21544 0.18721 0.03750 -0.18064 30 12 H 1S 0.26170 0.21544 -0.18721 0.03743 0.18061 31 13 H 1S 0.06583 0.29264 0.17930 0.00795 0.08672 32 14 H 1S 0.16306 -0.02865 0.31708 -0.07130 -0.01684 11 12 13 14 15 O O O O O Eigenvalues -- -0.48650 -0.46497 -0.42933 -0.41361 -0.41195 1 1 C 1S -0.01139 -0.02648 0.02613 0.00306 -0.02374 2 1PX -0.09264 -0.09909 0.36443 0.05661 -0.03227 3 1PY 0.03124 -0.03987 -0.08587 -0.30986 0.05787 4 1PZ 0.00199 0.22101 0.07305 -0.00257 0.37216 5 2 C 1S -0.08630 -0.00598 0.01228 0.00235 -0.01456 6 1PX 0.30834 -0.02551 -0.38984 -0.05531 0.04405 7 1PY 0.36758 0.09154 0.02987 0.38125 0.04385 8 1PZ 0.04543 0.48276 -0.01736 -0.11164 -0.15233 9 3 C 1S -0.08630 -0.00597 -0.01228 0.00237 0.01456 10 1PX 0.30839 -0.02550 0.38985 -0.05546 -0.04396 11 1PY -0.36754 -0.09155 0.02978 -0.38120 0.04440 12 1PZ -0.04544 -0.48274 -0.01732 0.11141 -0.15245 13 4 C 1S -0.01140 -0.02648 -0.02614 0.00311 0.02374 14 1PX -0.09263 -0.09908 -0.36443 0.05674 0.03219 15 1PY -0.03130 0.03992 -0.08581 0.30997 0.05742 16 1PZ -0.00199 -0.22096 0.07305 0.00309 0.37220 17 5 C 1S 0.06573 -0.00486 -0.03303 -0.01169 -0.01108 18 1PX 0.23776 0.01016 0.29560 -0.02730 0.07491 19 1PY 0.27285 -0.14422 -0.01451 -0.32681 0.06672 20 1PZ -0.05067 -0.08849 -0.02163 0.06185 0.54118 21 6 C 1S 0.06573 -0.00487 0.03303 -0.01168 0.01111 22 1PX 0.23783 0.01013 -0.29560 -0.02735 -0.07487 23 1PY -0.27282 0.14423 -0.01442 0.32690 0.06625 24 1PZ 0.05067 0.08854 -0.02164 -0.06109 0.54125 25 7 H 1S 0.01819 -0.07116 -0.05372 -0.27222 0.00098 26 8 H 1S 0.23867 -0.17573 -0.20896 0.16678 0.10602 27 9 H 1S 0.07132 0.36238 0.07742 -0.06756 0.11899 28 10 H 1S 0.01822 -0.07120 0.05363 -0.27223 -0.00059 29 11 H 1S -0.22441 0.03001 -0.24243 0.14808 -0.02766 30 12 H 1S -0.22443 0.03002 0.24248 0.14805 0.02745 31 13 H 1S 0.07130 0.36240 -0.07743 -0.06772 -0.11893 32 14 H 1S 0.23865 -0.17574 0.20902 0.16655 -0.10624 16 17 18 19 20 O V V V V Eigenvalues -- -0.32410 0.02134 0.07994 0.14675 0.15499 1 1 C 1S 0.01016 0.00174 -0.00828 -0.08861 0.18853 2 1PX -0.04704 -0.06791 -0.02725 -0.11920 0.39924 3 1PY 0.04316 0.05693 0.04899 0.16473 -0.15511 4 1PZ 0.50393 0.54964 0.42510 -0.07057 0.04851 5 2 C 1S 0.01285 -0.02400 0.00914 -0.11214 -0.13862 6 1PX 0.01438 0.00086 0.00354 -0.12491 0.41383 7 1PY -0.04031 0.04867 -0.02001 0.57414 -0.12575 8 1PZ -0.16650 -0.01305 -0.00301 0.07697 0.07861 9 3 C 1S 0.01285 0.02401 0.00915 0.11206 -0.13877 10 1PX 0.01436 -0.00087 0.00355 0.12507 0.41388 11 1PY 0.04032 0.04868 0.02003 0.57423 0.12542 12 1PZ 0.16649 -0.01305 0.00302 0.07692 -0.07870 13 4 C 1S 0.01015 -0.00174 -0.00828 0.08872 0.18854 14 1PX -0.04704 0.06792 -0.02725 0.11941 0.39926 15 1PY -0.04313 0.05690 -0.04897 0.16484 0.15511 16 1PZ -0.50393 0.54963 -0.42512 -0.07056 -0.04847 17 5 C 1S -0.00151 0.00104 0.00032 0.04305 -0.01228 18 1PX -0.03039 -0.04217 0.05702 -0.01184 0.11581 19 1PY -0.04748 -0.04452 0.05953 0.20460 -0.01878 20 1PZ -0.41935 -0.41480 0.54849 -0.00411 -0.02018 21 6 C 1S -0.00151 -0.00104 0.00031 -0.04306 -0.01228 22 1PX -0.03038 0.04217 0.05701 0.01187 0.11578 23 1PY 0.04749 -0.04453 -0.05952 0.20462 0.01871 24 1PZ 0.41936 -0.41481 -0.54849 -0.00408 0.02017 25 7 H 1S -0.00314 -0.00766 0.00704 -0.15722 -0.00689 26 8 H 1S 0.08603 0.05958 0.04037 -0.08592 -0.14292 27 9 H 1S -0.15995 0.08549 -0.07690 0.01978 -0.06990 28 10 H 1S -0.00314 0.00765 0.00706 0.15720 -0.00699 29 11 H 1S -0.01083 0.01363 0.01831 0.07498 0.16275 30 12 H 1S -0.01083 -0.01364 0.01831 -0.07490 0.16276 31 13 H 1S -0.15997 -0.08550 -0.07691 -0.01981 -0.06985 32 14 H 1S 0.08603 -0.05958 0.04038 0.08585 -0.14298 21 22 23 24 25 V V V V V Eigenvalues -- 0.17006 0.18074 0.20114 0.21097 0.21259 1 1 C 1S -0.10620 0.13961 -0.01505 -0.23327 -0.28334 2 1PX -0.18759 0.33441 -0.09117 0.13771 0.07096 3 1PY 0.14807 0.02669 -0.02014 0.30113 -0.07413 4 1PZ -0.00218 0.02531 -0.07179 0.00356 -0.01943 5 2 C 1S 0.25641 -0.10145 0.04424 0.14696 -0.05362 6 1PX -0.26867 0.26751 -0.21454 0.00455 -0.16333 7 1PY -0.24337 -0.10134 -0.07836 0.12535 -0.05837 8 1PZ -0.20703 0.11184 0.38271 -0.22049 0.18787 9 3 C 1S -0.25638 0.10144 -0.04426 0.14694 -0.05362 10 1PX 0.26860 -0.26745 0.21448 0.00467 -0.16338 11 1PY -0.24338 -0.10136 -0.07828 -0.12537 0.05839 12 1PZ -0.20696 0.11181 0.38249 0.22067 -0.18800 13 4 C 1S 0.10614 -0.13960 0.01507 -0.23326 -0.28333 14 1PX 0.18747 -0.33434 0.09113 0.13780 0.07095 15 1PY 0.14806 0.02665 -0.02000 -0.30112 0.07413 16 1PZ -0.00217 0.02532 -0.07176 -0.00361 0.01946 17 5 C 1S 0.18615 0.15561 0.06295 0.16971 -0.04900 18 1PX 0.05138 -0.11386 0.06033 0.31868 0.29564 19 1PY 0.35334 0.42364 0.02579 -0.10214 0.00462 20 1PZ -0.05439 -0.03672 0.01400 -0.01511 -0.05773 21 6 C 1S -0.18615 -0.15559 -0.06302 0.16970 -0.04899 22 1PX -0.05146 0.11387 -0.06041 0.31863 0.29564 23 1PY 0.35333 0.42366 0.02575 0.10215 -0.00459 24 1PZ -0.05441 -0.03671 0.01402 0.01511 0.05772 25 7 H 1S -0.06679 -0.17830 0.02602 -0.10778 0.27575 26 8 H 1S -0.00346 -0.00061 0.37037 -0.27551 0.26413 27 9 H 1S -0.12329 0.10260 0.37273 0.10212 -0.10936 28 10 H 1S 0.06680 0.17829 -0.02592 -0.10778 0.27575 29 11 H 1S 0.08287 -0.04912 0.01338 0.10466 0.29932 30 12 H 1S -0.08293 0.04916 -0.01338 0.10463 0.29932 31 13 H 1S 0.12334 -0.10263 -0.37292 0.10197 -0.10926 32 14 H 1S 0.00349 0.00058 -0.37017 -0.27568 0.26425 26 27 28 29 30 V V V V V Eigenvalues -- 0.22117 0.22422 0.22950 0.23262 0.23621 1 1 C 1S -0.30306 -0.04364 -0.20079 0.14046 -0.21794 2 1PX 0.20349 -0.09270 -0.01862 0.11676 0.13155 3 1PY 0.04728 -0.24794 -0.23510 0.25037 -0.15926 4 1PZ 0.01213 0.06660 0.01301 -0.01619 0.02869 5 2 C 1S 0.18545 -0.14355 0.24017 -0.19590 -0.32661 6 1PX 0.03041 0.02033 0.12243 -0.10569 -0.17970 7 1PY -0.01208 0.02736 0.14498 -0.11476 0.01876 8 1PZ 0.03926 -0.35367 0.05725 -0.02120 -0.04387 9 3 C 1S -0.18537 -0.14354 0.24006 0.19599 0.32664 10 1PX -0.03041 0.02036 0.12236 0.10574 0.17970 11 1PY -0.01209 -0.02737 -0.14491 -0.11480 0.01878 12 1PZ 0.03913 0.35377 -0.05727 -0.02126 -0.04391 13 4 C 1S 0.30307 -0.04353 -0.20079 -0.14055 0.21790 14 1PX -0.20348 -0.09283 -0.01857 -0.11677 -0.13149 15 1PY 0.04718 0.24794 0.23501 0.25046 -0.15928 16 1PZ 0.01216 -0.06658 -0.01299 -0.01617 0.02868 17 5 C 1S -0.37803 -0.15461 0.11211 -0.27851 0.00592 18 1PX -0.07960 -0.01397 -0.09920 0.12277 -0.15783 19 1PY 0.13408 0.08552 -0.10586 -0.07870 0.15195 20 1PZ -0.01052 0.01379 0.01885 -0.00101 -0.00742 21 6 C 1S 0.37808 -0.15447 0.11197 0.27857 -0.00584 22 1PX 0.07958 -0.01393 -0.09919 -0.12281 0.15781 23 1PY 0.13411 -0.08545 0.10585 -0.07865 0.15202 24 1PZ -0.01053 -0.01379 -0.01885 -0.00102 -0.00743 25 7 H 1S 0.18384 0.25511 0.34797 -0.30957 0.26561 26 8 H 1S -0.12779 -0.11023 -0.24851 0.22095 0.27172 27 9 H 1S 0.16676 0.38847 -0.22251 -0.16998 -0.26714 28 10 H 1S -0.18390 0.25504 0.34789 0.30971 -0.26558 29 11 H 1S 0.28643 0.13056 -0.20191 0.26077 -0.06288 30 12 H 1S -0.28648 0.13044 -0.20179 -0.26087 0.06281 31 13 H 1S -0.16692 0.38837 -0.22257 0.16984 0.26708 32 14 H 1S 0.12780 -0.11033 -0.24835 -0.22102 -0.27172 31 32 V V Eigenvalues -- 0.24156 0.24175 1 1 C 1S 0.13340 0.12238 2 1PX -0.07144 -0.26139 3 1PY -0.30241 0.01076 4 1PZ 0.02410 -0.03588 5 2 C 1S -0.09437 0.23930 6 1PX 0.11213 0.07280 7 1PY 0.04864 0.13440 8 1PZ 0.00113 0.04977 9 3 C 1S 0.09486 0.23916 10 1PX -0.11197 0.07306 11 1PY 0.04835 -0.13449 12 1PZ 0.00102 -0.04979 13 4 C 1S -0.13314 0.12266 14 1PX 0.07094 -0.26155 15 1PY -0.30242 -0.01017 16 1PZ 0.02415 0.03583 17 5 C 1S 0.06454 -0.30154 18 1PX 0.43916 0.05399 19 1PY 0.15078 0.22832 20 1PZ -0.04803 -0.03592 21 6 C 1S -0.06516 -0.30141 22 1PX -0.43907 0.05491 23 1PY 0.15028 -0.22861 24 1PZ -0.04795 0.03603 25 7 H 1S 0.15619 -0.08234 26 8 H 1S -0.02026 -0.19578 27 9 H 1S -0.03279 -0.19182 28 10 H 1S -0.15637 -0.08203 29 11 H 1S 0.33706 0.32042 30 12 H 1S -0.33641 0.32111 31 13 H 1S 0.03239 -0.19182 32 14 H 1S 0.01985 -0.19585 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11355 2 1PX 0.01197 0.97399 3 1PY 0.06107 0.00703 1.05070 4 1PZ -0.00691 0.00202 -0.00397 0.99192 5 2 C 1S 0.23053 0.37060 -0.21337 0.06820 1.08235 6 1PX -0.43376 -0.53482 0.32549 -0.11355 0.04216 7 1PY 0.19615 0.29322 -0.06872 0.04179 0.01952 8 1PZ -0.08581 -0.13172 0.07630 0.12741 0.01427 9 3 C 1S 0.00130 0.00096 0.00603 -0.00307 0.20051 10 1PX 0.00704 0.01102 0.00877 0.01315 -0.02613 11 1PY -0.00397 -0.01418 0.01576 -0.01474 0.42683 12 1PZ 0.00650 0.00095 0.00454 0.02138 0.10628 13 4 C 1S -0.02367 -0.00798 0.01734 0.00536 0.00130 14 1PX -0.00798 -0.01987 0.00258 -0.04141 0.00096 15 1PY -0.01734 -0.00259 0.00854 -0.02044 -0.00603 16 1PZ -0.00536 0.04141 -0.02045 -0.25068 0.00307 17 5 C 1S 0.00145 0.00210 0.01014 -0.00254 -0.02508 18 1PX -0.00692 0.00874 -0.00911 0.01096 -0.01516 19 1PY -0.00457 0.01903 0.01603 -0.00030 -0.01627 20 1PZ -0.00218 -0.00817 -0.00569 -0.00942 -0.01731 21 6 C 1S 0.32143 -0.42638 -0.27209 -0.00975 0.00014 22 1PX 0.44506 -0.40251 -0.33577 -0.09524 -0.01142 23 1PY 0.25151 -0.33518 -0.06079 0.07996 0.00315 24 1PZ 0.00877 -0.09377 0.08033 0.93343 -0.00680 25 7 H 1S 0.57189 0.02397 0.79457 -0.08134 -0.02163 26 8 H 1S -0.00634 0.00295 0.00273 -0.02992 0.51047 27 9 H 1S 0.00298 0.00931 -0.00551 -0.02857 0.00096 28 10 H 1S 0.00971 0.00354 -0.00514 -0.00416 0.03094 29 11 H 1S 0.03724 -0.04271 -0.02851 -0.02039 0.00954 30 12 H 1S -0.01907 0.01106 0.01484 0.00121 0.04464 31 13 H 1S 0.00148 -0.00435 0.00591 0.04354 0.49997 32 14 H 1S 0.03496 0.04242 -0.02380 0.02771 -0.00992 6 7 8 9 10 6 1PX 1.03798 7 1PY 0.03331 1.00231 8 1PZ -0.01906 -0.02138 1.13444 9 3 C 1S -0.02607 -0.42683 -0.10629 1.08235 10 1PX 0.08718 0.02206 0.00200 0.04217 1.03799 11 1PY -0.02195 -0.69717 -0.19390 -0.01952 -0.03331 12 1PZ -0.00198 -0.19388 0.01862 -0.01427 0.01905 13 4 C 1S 0.00704 0.00397 -0.00650 0.23052 -0.43374 14 1PX 0.01102 0.01418 -0.00095 0.37057 -0.53478 15 1PY -0.00877 0.01576 0.00454 0.21340 -0.32555 16 1PZ -0.01315 -0.01474 0.02138 -0.06819 0.11354 17 5 C 1S 0.02167 0.00859 0.00873 0.00014 0.00919 18 1PX 0.00153 0.01958 0.00559 -0.01142 0.02708 19 1PY 0.02823 -0.01547 0.00469 -0.00315 -0.01493 20 1PZ -0.00121 0.03519 -0.00231 0.00679 -0.01046 21 6 C 1S 0.00919 0.00282 -0.00258 -0.02508 0.02167 22 1PX 0.02708 -0.01784 0.00972 -0.01516 0.00153 23 1PY 0.01493 0.00774 -0.00804 0.01627 -0.02823 24 1PZ 0.01046 0.00040 -0.06768 0.01732 0.00120 25 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0.86505 27 9 H 1S 0.85621 28 10 H 1S 0.86605 29 11 H 1S 0.85856 30 12 H 1S 0.85856 31 13 H 1S 0.85620 32 14 H 1S 0.86505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.130149 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.257086 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.257075 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130156 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166902 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166907 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.866052 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865050 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856206 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866052 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858556 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858556 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.856203 0.000000 14 H 0.000000 0.865050 Mulliken charges: 1 1 C -0.130149 2 C -0.257086 3 C -0.257075 4 C -0.130156 5 C -0.166902 6 C -0.166907 7 H 0.133948 8 H 0.134950 9 H 0.143794 10 H 0.133948 11 H 0.141444 12 H 0.141444 13 H 0.143797 14 H 0.134950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003799 2 C 0.021661 3 C 0.021669 4 C 0.003791 5 C -0.025458 6 C -0.025463 APT charges: 1 1 C -0.114428 2 C -0.292198 3 C -0.292181 4 C -0.114444 5 C -0.193153 6 C -0.193167 7 H 0.156627 8 H 0.140281 9 H 0.141418 10 H 0.156627 11 H 0.161460 12 H 0.161461 13 H 0.141419 14 H 0.140279 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.042199 2 C -0.010498 3 C -0.010484 4 C 0.042183 5 C -0.031693 6 C -0.031706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7501 Y= 0.0001 Z= 0.0001 Tot= 0.7501 N-N= 1.329125386791D+02 E-N=-2.262895392398D+02 KE=-1.967731455684D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075177 -1.083090 2 O -0.950907 -0.960644 3 O -0.947148 -0.948085 4 O -0.796331 -0.790575 5 O -0.758333 -0.750699 6 O -0.632446 -0.618352 7 O -0.606709 -0.625545 8 O -0.556718 -0.567545 9 O -0.531723 -0.461635 10 O -0.512114 -0.499117 11 O -0.486501 -0.475854 12 O -0.464967 -0.475967 13 O -0.429328 -0.414631 14 O -0.413610 -0.410156 15 O -0.411955 -0.412547 16 O -0.324098 -0.344217 17 V 0.021340 -0.265263 18 V 0.079940 -0.225138 19 V 0.146755 -0.177304 20 V 0.154987 -0.185507 21 V 0.170060 -0.184983 22 V 0.180736 -0.164215 23 V 0.201143 -0.229349 24 V 0.210966 -0.180856 25 V 0.212585 -0.222788 26 V 0.221168 -0.228053 27 V 0.224221 -0.209752 28 V 0.229496 -0.228384 29 V 0.232620 -0.218968 30 V 0.236214 -0.211596 31 V 0.241562 -0.159649 32 V 0.241752 -0.195362 Total kinetic energy from orbitals=-1.967731455684D+01 Exact polarizability: 58.332 0.001 57.141 0.000 -0.106 20.318 Approx polarizability: 45.761 0.001 38.545 0.000 -0.676 13.667 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.5787 -1.8861 -1.1634 0.0104 0.0938 0.4570 Low frequencies --- 120.4859 268.2777 437.8188 Diagonal vibrational polarizability: 2.9409285 2.0006763 7.3819805 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 -- 120.4859 268.2777 437.8188 Red. masses -- 1.7161 2.1102 1.9535 Frc consts -- 0.0147 0.0895 0.2206 IR Inten -- 0.4887 0.3593 0.1424 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.06 -0.01 0.00 0.18 0.02 -0.01 -0.12 2 6 -0.03 -0.04 0.14 0.03 0.00 -0.05 0.00 -0.01 0.00 3 6 -0.03 0.04 -0.14 -0.03 0.00 -0.05 0.00 0.01 0.00 4 6 0.02 0.00 0.06 0.01 0.00 0.18 0.02 0.01 0.12 5 6 0.02 0.01 0.08 -0.01 -0.01 -0.12 -0.01 -0.02 -0.17 6 6 0.02 -0.01 -0.08 0.01 -0.01 -0.12 -0.01 0.02 0.17 7 1 0.05 -0.02 -0.17 -0.04 0.04 0.49 0.03 -0.02 -0.21 8 1 0.12 0.04 0.42 -0.10 0.00 -0.26 0.12 -0.01 0.18 9 1 -0.28 0.25 -0.22 -0.29 0.03 -0.12 -0.21 0.04 -0.06 10 1 0.05 0.02 0.17 0.04 0.04 0.49 0.03 0.02 0.21 11 1 0.03 0.03 0.23 -0.03 0.00 -0.18 -0.04 -0.08 -0.55 12 1 0.03 -0.03 -0.23 0.03 0.00 -0.18 -0.04 0.08 0.55 13 1 -0.28 -0.25 0.22 0.29 0.03 -0.12 -0.21 -0.04 0.06 14 1 0.12 -0.04 -0.42 0.10 0.00 -0.26 0.12 0.01 -0.18 4 5 6 A A A Frequencies -- 493.8900 550.5240 711.6452 Red. masses -- 3.7252 5.9352 1.3257 Frc consts -- 0.5354 1.0598 0.3956 IR Inten -- 7.3306 0.5005 88.4361 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.05 -0.03 0.00 0.37 -0.01 -0.03 -0.03 0.01 2 6 0.17 0.17 0.06 -0.19 0.05 -0.04 -0.01 -0.03 0.06 3 6 -0.17 0.17 0.06 -0.19 -0.05 0.04 0.01 -0.03 0.06 4 6 -0.11 -0.05 -0.03 0.00 -0.37 0.01 0.03 -0.03 0.01 5 6 -0.15 -0.14 0.02 0.22 -0.03 -0.01 0.07 0.05 0.02 6 6 0.15 -0.14 0.02 0.22 0.03 0.01 -0.07 0.05 0.02 7 1 -0.05 -0.06 -0.26 -0.06 0.36 0.12 0.08 -0.07 -0.36 8 1 0.13 0.05 -0.12 -0.05 -0.15 -0.02 -0.19 -0.10 -0.30 9 1 -0.34 0.31 -0.02 -0.23 -0.01 0.02 -0.30 0.19 -0.07 10 1 0.05 -0.06 -0.26 -0.06 -0.36 -0.12 -0.08 -0.07 -0.36 11 1 -0.20 -0.06 -0.10 0.09 0.19 -0.07 0.06 -0.01 -0.26 12 1 0.20 -0.06 -0.10 0.09 -0.19 0.07 -0.06 -0.01 -0.26 13 1 0.34 0.31 -0.02 -0.23 0.01 -0.02 0.30 0.19 -0.07 14 1 -0.13 0.05 -0.12 -0.05 0.15 0.02 0.19 -0.10 -0.30 7 8 9 A A A Frequencies -- 794.8777 824.6579 897.5769 Red. masses -- 1.4093 1.2475 3.1154 Frc consts -- 0.5246 0.4999 1.4788 IR Inten -- 37.9963 1.2244 2.3289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.06 0.00 -0.02 -0.05 -0.01 0.18 -0.05 2 6 -0.03 -0.01 -0.06 0.02 0.00 -0.06 -0.13 -0.09 0.06 3 6 0.03 -0.01 -0.06 0.02 0.00 0.06 0.13 -0.09 0.06 4 6 0.00 0.06 0.06 0.00 0.02 0.05 0.01 0.18 -0.05 5 6 -0.05 -0.03 0.05 -0.01 0.01 0.06 -0.15 -0.09 0.00 6 6 0.05 -0.03 0.05 -0.01 -0.01 -0.06 0.15 -0.09 0.00 7 1 -0.01 0.02 -0.27 -0.07 0.05 0.60 -0.04 0.17 0.05 8 1 0.02 0.09 0.11 0.14 0.01 0.14 -0.26 -0.27 -0.34 9 1 0.11 -0.26 0.01 -0.22 0.01 -0.02 -0.09 0.23 -0.06 10 1 0.01 0.02 -0.27 -0.07 -0.05 -0.60 0.04 0.17 0.05 11 1 -0.10 -0.10 -0.54 -0.02 -0.02 -0.16 -0.11 -0.09 0.19 12 1 0.10 -0.10 -0.54 -0.02 0.02 0.16 0.11 -0.09 0.19 13 1 -0.11 -0.26 0.01 -0.22 -0.01 0.02 0.09 0.23 -0.06 14 1 -0.01 0.09 0.11 0.14 -0.01 -0.14 0.26 -0.27 -0.34 10 11 12 A A A Frequencies -- 949.3453 952.7172 977.6930 Red. masses -- 1.3630 1.6760 2.3245 Frc consts -- 0.7237 0.8963 1.3091 IR Inten -- 0.9283 1.0228 6.0575 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.09 -0.03 0.03 0.00 -0.07 0.08 0.06 2 6 0.00 0.00 0.01 0.07 0.06 -0.06 0.13 0.13 0.01 3 6 0.00 0.00 0.01 0.07 -0.06 0.06 0.13 -0.13 -0.01 4 6 -0.01 -0.02 -0.09 -0.03 -0.03 0.00 -0.07 -0.08 -0.06 5 6 0.02 0.01 0.08 -0.03 -0.02 -0.12 -0.03 0.01 0.10 6 6 -0.02 0.01 0.08 -0.03 0.02 0.12 -0.03 -0.01 -0.10 7 1 -0.03 0.04 0.50 -0.12 0.04 0.03 -0.26 0.05 -0.29 8 1 0.03 -0.09 -0.04 0.19 0.09 0.19 0.12 0.24 0.17 9 1 0.04 0.17 0.00 -0.21 0.00 -0.03 0.00 0.00 -0.04 10 1 0.03 0.04 0.50 -0.12 -0.04 -0.03 -0.26 -0.05 0.30 11 1 -0.03 -0.06 -0.43 0.02 0.07 0.57 -0.13 0.05 -0.39 12 1 0.03 -0.06 -0.43 0.02 -0.07 -0.57 -0.13 -0.05 0.39 13 1 -0.04 0.17 0.00 -0.21 0.00 0.03 0.00 0.00 0.04 14 1 -0.03 -0.09 -0.04 0.19 -0.09 -0.19 0.12 -0.24 -0.17 13 14 15 A A A Frequencies -- 1034.1714 1045.0886 1076.0785 Red. masses -- 2.1965 1.7765 2.4798 Frc consts -- 1.3841 1.1432 1.6918 IR Inten -- 1.4601 13.8391 1.8370 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.13 -0.06 0.11 -0.01 0.00 -0.11 0.02 2 6 -0.04 -0.06 -0.16 0.13 -0.03 0.01 -0.06 0.04 -0.01 3 6 -0.04 0.06 0.16 -0.13 -0.03 0.01 -0.06 -0.04 0.01 4 6 0.02 0.03 -0.13 0.06 0.11 -0.01 0.00 0.11 -0.02 5 6 0.01 -0.01 0.05 0.05 -0.02 -0.01 0.12 0.18 -0.04 6 6 0.01 0.00 -0.05 -0.05 -0.02 -0.01 0.12 -0.18 0.04 7 1 0.21 -0.08 -0.34 -0.10 0.08 -0.03 -0.56 -0.10 -0.08 8 1 0.22 -0.14 0.16 0.34 -0.37 0.05 -0.09 0.08 -0.01 9 1 -0.40 0.09 0.01 -0.10 -0.08 0.01 -0.15 -0.05 -0.02 10 1 0.21 0.08 0.34 0.10 0.08 -0.03 -0.56 0.10 0.08 11 1 0.05 -0.11 -0.08 0.22 -0.35 0.02 0.08 0.23 -0.01 12 1 0.05 0.11 0.08 -0.22 -0.35 0.02 0.08 -0.23 0.01 13 1 -0.40 -0.09 -0.01 0.10 -0.08 0.01 -0.15 0.05 0.02 14 1 0.22 0.14 -0.16 -0.34 -0.37 0.05 -0.09 -0.08 0.01 16 17 18 A A A Frequencies -- 1132.1237 1146.9869 1174.0360 Red. masses -- 1.1554 1.1385 1.2085 Frc consts -- 0.8725 0.8825 0.9814 IR Inten -- 5.2842 2.0220 0.1161 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.06 -0.01 0.00 -0.02 -0.04 0.01 0.00 2 6 0.02 0.00 0.05 0.00 -0.04 -0.06 0.04 -0.07 0.00 3 6 -0.02 0.00 0.05 0.00 0.04 0.06 0.04 0.07 0.00 4 6 0.00 0.02 -0.06 -0.01 0.00 0.02 -0.04 -0.01 0.00 5 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.03 -0.01 6 6 0.00 0.00 0.01 0.01 0.00 0.01 0.00 -0.03 0.01 7 1 -0.04 0.03 0.11 0.09 0.00 0.01 0.09 -0.01 0.00 8 1 -0.21 0.29 -0.02 -0.24 0.44 0.04 0.14 -0.22 0.01 9 1 -0.34 -0.48 0.01 0.11 0.45 0.03 0.05 -0.03 0.01 10 1 0.04 0.03 0.11 0.09 0.00 -0.01 0.09 0.01 0.00 11 1 0.05 -0.08 0.02 -0.05 0.13 -0.01 -0.28 0.57 -0.03 12 1 -0.05 -0.08 0.02 -0.05 -0.13 0.01 -0.28 -0.57 0.03 13 1 0.34 -0.48 0.01 0.11 -0.45 -0.03 0.05 0.03 -0.01 14 1 0.21 0.29 -0.02 -0.24 -0.44 -0.04 0.14 0.22 -0.01 19 20 21 A A A Frequencies -- 1202.5660 1210.6331 1262.4376 Red. masses -- 1.0215 1.0491 1.1154 Frc consts -- 0.8704 0.9059 1.0474 IR Inten -- 1.1106 3.4055 16.8785 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 2 6 0.00 0.01 -0.01 0.00 -0.03 -0.02 -0.06 -0.03 -0.02 3 6 0.00 0.01 -0.01 0.00 0.03 0.02 0.06 -0.03 -0.02 4 6 -0.01 0.01 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 5 6 -0.01 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 7 1 0.57 -0.01 0.05 -0.32 0.02 -0.02 -0.04 0.01 0.00 8 1 -0.05 0.14 0.04 0.21 -0.30 0.02 0.20 0.10 0.43 9 1 0.03 0.10 -0.01 0.28 0.39 0.05 -0.43 0.21 -0.16 10 1 -0.57 -0.01 0.05 -0.32 -0.02 0.02 0.04 0.01 0.00 11 1 0.16 -0.33 0.03 0.06 -0.14 0.01 -0.01 0.02 0.00 12 1 -0.16 -0.33 0.03 0.06 0.14 -0.01 0.01 0.02 0.00 13 1 -0.03 0.10 -0.01 0.28 -0.39 -0.05 0.43 0.21 -0.16 14 1 0.05 0.14 0.04 0.21 0.30 -0.02 -0.20 0.10 0.43 22 23 24 A A A Frequencies -- 1266.2970 1301.6806 1311.5302 Red. masses -- 1.1003 2.5182 1.2959 Frc consts -- 1.0395 2.5139 1.3133 IR Inten -- 35.8789 11.1367 0.8683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.07 0.00 0.08 -0.02 0.01 2 6 -0.05 -0.03 -0.02 -0.10 0.23 0.00 0.01 -0.04 -0.01 3 6 -0.05 0.03 0.02 -0.10 -0.23 0.00 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 0.04 0.07 0.00 -0.08 -0.02 0.01 5 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.03 0.06 -0.01 6 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.03 0.06 -0.01 7 1 0.00 0.00 0.00 0.41 -0.06 0.06 -0.40 0.00 -0.05 8 1 0.16 0.19 0.44 0.19 -0.17 0.08 -0.14 0.21 0.01 9 1 0.36 -0.30 0.14 0.21 0.27 0.03 0.11 0.18 0.01 10 1 0.00 0.00 0.00 0.41 0.06 -0.06 0.40 0.00 -0.05 11 1 0.02 -0.03 0.00 -0.12 0.24 -0.03 0.20 -0.41 0.03 12 1 0.02 0.03 0.00 -0.12 -0.24 0.03 -0.20 -0.41 0.03 13 1 0.36 0.30 -0.14 0.21 -0.27 -0.03 -0.11 0.18 0.01 14 1 0.16 -0.19 -0.44 0.19 0.17 -0.08 0.14 0.21 0.01 25 26 27 A A A Frequencies -- 1353.4236 1376.3339 1755.2208 Red. masses -- 1.9350 2.4284 9.2173 Frc consts -- 2.0883 2.7103 16.7308 IR Inten -- 16.8065 1.5728 4.8007 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.01 -0.14 0.04 -0.02 0.39 0.18 0.02 2 6 -0.14 0.11 0.00 0.04 0.00 0.01 -0.04 0.00 -0.01 3 6 0.14 0.11 0.00 0.04 0.00 -0.01 -0.04 0.00 0.01 4 6 -0.08 -0.06 0.01 -0.14 -0.04 0.02 0.39 -0.18 -0.02 5 6 -0.02 0.04 0.00 0.02 0.20 -0.02 -0.31 0.30 0.00 6 6 0.02 0.04 0.00 0.02 -0.20 0.02 -0.31 -0.30 0.00 7 1 -0.04 -0.03 0.01 0.52 -0.01 0.06 0.00 0.18 -0.03 8 1 0.20 -0.45 -0.09 0.08 -0.10 0.00 -0.10 0.14 -0.06 9 1 -0.14 -0.31 -0.01 0.06 0.07 0.01 -0.06 -0.05 -0.04 10 1 0.04 -0.03 0.01 0.52 0.01 -0.06 0.00 -0.18 0.03 11 1 0.13 -0.26 0.02 0.23 -0.29 0.02 -0.22 0.04 0.02 12 1 -0.13 -0.26 0.02 0.23 0.29 -0.02 -0.22 -0.04 -0.02 13 1 0.14 -0.31 -0.01 0.06 -0.07 -0.01 -0.06 0.05 0.04 14 1 -0.20 -0.45 -0.09 0.08 0.10 0.00 -0.10 -0.14 0.06 28 29 30 A A A Frequencies -- 1776.7476 2657.4204 2675.8801 Red. masses -- 9.0373 1.0776 1.0881 Frc consts -- 16.8089 4.4834 4.5903 IR Inten -- 3.3354 1.7795 78.8926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.39 -0.17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 0.00 0.00 -0.02 -0.01 0.05 -0.02 -0.01 0.06 3 6 -0.05 0.00 0.00 -0.02 0.01 -0.05 0.02 -0.01 0.06 4 6 0.39 -0.17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.36 0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.36 0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 -0.19 0.04 0.00 -0.02 0.00 0.00 -0.03 0.00 8 1 0.08 -0.09 0.07 0.33 0.21 -0.20 0.35 0.23 -0.22 9 1 -0.05 -0.05 -0.03 -0.15 0.06 0.53 0.15 -0.07 -0.49 10 1 -0.05 -0.19 0.04 0.00 0.02 0.00 0.00 -0.03 0.00 11 1 -0.06 -0.25 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 -0.25 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.05 -0.05 -0.03 -0.15 -0.06 -0.53 -0.15 -0.07 -0.49 14 1 -0.08 -0.09 0.07 0.32 -0.21 0.20 -0.36 0.23 -0.22 31 32 33 A A A Frequencies -- 2737.0835 2738.0850 2748.4267 Red. masses -- 1.0521 1.0458 1.0692 Frc consts -- 4.6437 4.6194 4.7586 IR Inten -- 16.5976 55.0364 79.9901 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 -0.04 0.00 2 6 0.03 0.03 0.01 0.04 0.02 0.01 0.00 0.00 0.00 3 6 -0.03 0.03 0.01 0.04 -0.02 -0.01 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 7 1 0.00 0.06 -0.01 0.00 0.07 -0.01 0.02 0.57 -0.06 8 1 -0.38 -0.24 0.27 -0.39 -0.25 0.28 0.04 0.02 -0.03 9 1 0.11 -0.04 -0.46 -0.10 0.04 0.43 0.00 0.00 0.02 10 1 0.00 0.06 0.00 0.00 -0.08 0.01 -0.02 0.56 -0.06 11 1 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.37 -0.18 0.06 12 1 0.00 0.00 0.00 -0.03 0.01 0.00 0.37 -0.18 0.06 13 1 -0.11 -0.04 -0.47 -0.09 -0.04 -0.42 0.00 0.00 0.02 14 1 0.37 -0.23 0.27 -0.40 0.26 -0.29 -0.04 0.02 -0.03 34 35 36 A A A Frequencies -- 2751.9913 2760.0005 2769.2049 Red. masses -- 1.0688 1.0740 1.0813 Frc consts -- 4.7693 4.8204 4.8857 IR Inten -- 70.0185 93.0643 68.1299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 5 6 -0.03 0.00 0.00 -0.04 -0.02 0.01 -0.05 -0.02 0.01 6 6 -0.03 0.00 0.00 0.04 -0.02 0.01 -0.05 0.02 -0.01 7 1 0.02 0.60 -0.06 0.02 0.41 -0.04 -0.01 -0.34 0.04 8 1 0.04 0.02 -0.03 0.02 0.02 -0.02 -0.04 -0.03 0.03 9 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.03 10 1 0.03 -0.61 0.06 -0.02 0.41 -0.04 -0.01 0.34 -0.04 11 1 0.31 0.15 -0.05 0.51 0.25 -0.08 0.54 0.27 -0.08 12 1 0.31 -0.15 0.05 -0.51 0.25 -0.08 0.54 -0.27 0.08 13 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 14 1 0.04 -0.02 0.03 -0.03 0.02 -0.02 -0.04 0.03 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.02470 360.30637 681.93727 X 1.00000 0.00007 0.00000 Y -0.00007 1.00000 -0.00137 Z 0.00000 0.00137 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24397 0.24039 0.12701 Rotational constants (GHZ): 5.08342 5.00891 2.64649 Zero-point vibrational energy 300519.6 (Joules/Mol) 71.82591 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.35 385.99 629.92 710.60 792.08 (Kelvin) 1023.90 1143.65 1186.50 1291.41 1365.89 1370.75 1406.68 1487.94 1503.65 1548.23 1628.87 1650.26 1689.17 1730.22 1741.83 1816.36 1821.92 1872.83 1887.00 1947.27 1980.24 2525.37 2556.34 3823.43 3849.99 3938.05 3939.49 3954.37 3959.50 3971.02 3984.26 Zero-point correction= 0.114462 (Hartree/Particle) Thermal correction to Energy= 0.119840 Thermal correction to Enthalpy= 0.120784 Thermal correction to Gibbs Free Energy= 0.085831 Sum of electronic and zero-point Energies= 0.145508 Sum of electronic and thermal Energies= 0.150886 Sum of electronic and thermal Enthalpies= 0.151830 Sum of electronic and thermal Free Energies= 0.116877 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.201 20.282 73.566 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.970 Vibrational 73.423 14.321 8.540 Vibration 1 0.609 1.932 3.093 Vibration 2 0.673 1.731 1.607 Vibration 3 0.798 1.388 0.833 Vibration 4 0.850 1.264 0.674 Vibration 5 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.331578D-39 -39.479414 -90.904710 Total V=0 0.147667D+14 13.169284 30.323397 Vib (Bot) 0.111379D-51 -51.953197 -119.626658 Vib (Bot) 1 0.169592D+01 0.229405 0.528225 Vib (Bot) 2 0.721009D+00 -0.142059 -0.327103 Vib (Bot) 3 0.395531D+00 -0.402820 -0.927526 Vib (Bot) 4 0.334573D+00 -0.475509 -1.094900 Vib (Bot) 5 0.284917D+00 -0.545282 -1.255558 Vib (V=0) 0.496021D+01 0.695500 1.601448 Vib (V=0) 1 0.226809D+01 0.355660 0.818938 Vib (V=0) 2 0.137741D+01 0.139064 0.320207 Vib (V=0) 3 0.113753D+01 0.055963 0.128859 Vib (V=0) 4 0.110161D+01 0.042029 0.096776 Vib (V=0) 5 0.107548D+01 0.031602 0.072767 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105727D+06 5.024184 11.568611 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014548 0.000001210 0.000001042 2 6 0.000012405 -0.000025788 -0.000023841 3 6 0.000005997 0.000016427 0.000009845 4 6 0.000003164 -0.000001738 0.000002898 5 6 -0.000000552 0.000000904 0.000004185 6 6 -0.000000356 0.000001092 -0.000003225 7 1 0.000001191 -0.000000791 -0.000000968 8 1 0.000000342 0.000003082 0.000007782 9 1 -0.000003306 -0.000001325 -0.000005458 10 1 -0.000000404 0.000000865 -0.000000735 11 1 -0.000000456 0.000000235 -0.000001712 12 1 -0.000000604 0.000000371 0.000001727 13 1 -0.000004062 0.000006950 0.000013023 14 1 0.000001188 -0.000001494 -0.000004563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025788 RMS 0.000007620 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014602 RMS 0.000003235 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 --- 0.00097 0.00605 0.00997 0.01631 0.01946 Eigenvalues --- 0.02605 0.02717 0.03326 0.03353 0.03563 Eigenvalues --- 0.03941 0.07337 0.07926 0.07928 0.09532 Eigenvalues --- 0.10345 0.10564 0.10712 0.10907 0.14474 Eigenvalues --- 0.14635 0.15896 0.24753 0.25233 0.25329 Eigenvalues --- 0.25400 0.26480 0.27524 0.27750 0.28135 Eigenvalues --- 0.34112 0.37319 0.39318 0.42065 0.67509 Eigenvalues --- 0.72976 Angle between quadratic step and forces= 79.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032308 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83797 0.00001 0.00000 0.00004 0.00004 2.83801 R2 2.53655 0.00000 0.00000 -0.00001 -0.00001 2.53654 R3 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R4 2.91126 0.00001 0.00000 0.00007 0.00007 2.91133 R5 2.09248 0.00000 0.00000 0.00001 0.00001 2.09249 R6 2.10156 -0.00001 0.00000 -0.00008 -0.00008 2.10148 R7 2.83804 0.00000 0.00000 -0.00002 -0.00002 2.83801 R8 2.10151 -0.00001 0.00000 -0.00003 -0.00003 2.10148 R9 2.09247 0.00000 0.00000 0.00002 0.00002 2.09249 R10 2.53655 0.00000 0.00000 0.00000 0.00000 2.53654 R11 2.05387 0.00000 0.00000 0.00001 0.00001 2.05388 R12 2.76791 0.00000 0.00000 -0.00001 -0.00001 2.76790 R13 2.05447 0.00000 0.00000 0.00001 0.00001 2.05447 R14 2.05447 0.00000 0.00000 0.00001 0.00001 2.05447 A1 2.12761 0.00000 0.00000 0.00006 0.00006 2.12768 A2 2.01888 0.00000 0.00000 -0.00006 -0.00006 2.01882 A3 2.13625 0.00000 0.00000 0.00000 0.00000 2.13625 A4 1.97855 0.00000 0.00000 0.00006 0.00006 1.97862 A5 1.92584 0.00000 0.00000 -0.00007 -0.00007 1.92577 A6 1.88456 0.00000 0.00000 -0.00001 -0.00001 1.88455 A7 1.90973 0.00000 0.00000 -0.00009 -0.00009 1.90965 A8 1.91225 0.00000 0.00000 -0.00001 -0.00001 1.91224 A9 1.84820 0.00000 0.00000 0.00012 0.00012 1.84832 A10 1.97851 0.00000 0.00000 0.00010 0.00010 1.97862 A11 1.91228 0.00000 0.00000 -0.00004 -0.00004 1.91224 A12 1.90972 0.00000 0.00000 -0.00007 -0.00007 1.90965 A13 1.88454 0.00000 0.00000 0.00000 0.00000 1.88455 A14 1.92581 0.00000 0.00000 -0.00004 -0.00004 1.92577 A15 1.84829 0.00000 0.00000 0.00004 0.00004 1.84832 A16 2.12762 0.00000 0.00000 0.00005 0.00005 2.12768 A17 2.01884 0.00000 0.00000 -0.00002 -0.00002 2.01882 A18 2.13628 0.00000 0.00000 -0.00003 -0.00003 2.13625 A19 2.10498 0.00000 0.00000 0.00002 0.00002 2.10500 A20 2.13633 0.00000 0.00000 -0.00001 -0.00001 2.13631 A21 2.04188 0.00000 0.00000 -0.00001 -0.00001 2.04187 A22 2.10497 0.00000 0.00000 0.00002 0.00002 2.10500 A23 2.13633 0.00000 0.00000 -0.00001 -0.00001 2.13631 A24 2.04188 0.00000 0.00000 -0.00001 -0.00001 2.04187 D1 0.40919 0.00000 0.00000 -0.00049 -0.00049 0.40870 D2 2.55807 0.00000 0.00000 -0.00061 -0.00061 2.55746 D3 -1.71273 0.00000 0.00000 -0.00051 -0.00051 -1.71324 D4 -2.76364 0.00000 0.00000 -0.00047 -0.00047 -2.76410 D5 -0.61475 0.00000 0.00000 -0.00059 -0.00059 -0.61534 D6 1.39763 0.00000 0.00000 -0.00049 -0.00049 1.39714 D7 -0.02738 0.00000 0.00000 0.00006 0.00006 -0.02732 D8 3.11678 0.00000 0.00000 0.00008 0.00008 3.11686 D9 -3.13563 0.00000 0.00000 0.00004 0.00004 -3.13560 D10 0.00853 0.00000 0.00000 0.00005 0.00005 0.00858 D11 -0.57046 0.00000 0.00000 0.00064 0.00064 -0.56983 D12 1.53585 0.00000 0.00000 0.00068 0.00068 1.53653 D13 -2.72810 0.00000 0.00000 0.00066 0.00066 -2.72744 D14 -2.72819 0.00000 0.00000 0.00075 0.00075 -2.72744 D15 -0.62187 0.00000 0.00000 0.00080 0.00080 -0.62108 D16 1.39736 0.00000 0.00000 0.00078 0.00078 1.39813 D17 1.53587 0.00000 0.00000 0.00066 0.00066 1.53653 D18 -2.64100 0.00000 0.00000 0.00071 0.00071 -2.64029 D19 -0.62177 0.00000 0.00000 0.00069 0.00069 -0.62108 D20 0.40911 0.00000 0.00000 -0.00041 -0.00041 0.40870 D21 -2.76372 0.00000 0.00000 -0.00038 -0.00038 -2.76410 D22 -1.71281 0.00000 0.00000 -0.00043 -0.00043 -1.71324 D23 1.39754 0.00000 0.00000 -0.00040 -0.00040 1.39714 D24 2.55791 0.00000 0.00000 -0.00045 -0.00045 2.55746 D25 -0.61492 0.00000 0.00000 -0.00042 -0.00042 -0.61534 D26 -0.02731 0.00000 0.00000 -0.00001 -0.00001 -0.02732 D27 3.11681 0.00000 0.00000 0.00005 0.00005 3.11686 D28 -3.13555 0.00000 0.00000 -0.00004 -0.00004 -3.13560 D29 0.00857 0.00000 0.00000 0.00001 0.00001 0.00858 D30 -0.18617 0.00000 0.00000 0.00021 0.00021 -0.18596 D31 2.95299 0.00000 0.00000 0.00019 0.00019 2.95318 D32 2.95303 0.00000 0.00000 0.00016 0.00016 2.95318 D33 -0.19100 0.00000 0.00000 0.00014 0.00014 -0.19086 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001230 0.001800 YES RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-6.529855D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5018 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5406 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1073 -DE/DX = 0.0 ! ! R6 R(2,13) 1.1121 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5018 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1121 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1073 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3423 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0869 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4647 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0872 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.9033 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.6733 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.398 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.3626 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.3427 -DE/DX = 0.0 ! ! A6 A(1,2,13) 107.9771 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.4196 -DE/DX = 0.0 ! ! A8 A(3,2,13) 109.5637 -DE/DX = 0.0 ! ! A9 A(8,2,13) 105.8943 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.3604 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.5654 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.4186 -DE/DX = 0.0 ! ! A13 A(4,3,9) 107.9763 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.3406 -DE/DX = 0.0 ! ! A15 A(9,3,14) 105.8991 -DE/DX = 0.0 ! ! A16 A(3,4,5) 121.9037 -DE/DX = 0.0 ! ! A17 A(3,4,10) 115.6712 -DE/DX = 0.0 ! ! A18 A(5,4,10) 122.3998 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.6063 -DE/DX = 0.0 ! ! A20 A(4,5,11) 122.4025 -DE/DX = 0.0 ! ! A21 A(6,5,11) 116.9911 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.606 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.4026 -DE/DX = 0.0 ! ! A24 A(5,6,12) 116.9912 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 23.4449 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 146.5668 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -98.1322 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -158.3446 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -35.2227 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 80.0783 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.5688 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 178.5784 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -179.6586 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.4886 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -32.6851 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 87.9979 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -156.3088 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -156.3138 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -35.6308 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 80.0626 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 87.9991 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) -151.3179 -DE/DX = 0.0 ! ! D19 D(13,2,3,14) -35.6246 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 23.4402 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -158.3497 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -98.1371 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 80.073 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 146.5577 -DE/DX = 0.0 ! ! D25 D(14,3,4,10) -35.2322 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -1.5646 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 178.5802 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -179.6539 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.4909 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -10.6668 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 169.1937 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 169.196 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -10.9435 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C6H8|EJR15|14-Dec-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||exerci se2_diene_reoptimisationformos_pm6||0,1|C,-0.6880032179,0.3944130642,0 .0801740821|C,0.7827319834,0.3058643035,-0.2104689901|C,1.5487057178,1 .6025794207,0.1138431484|C,0.7340669856,2.8454937954,-0.1029589458|C,- 0.6079161601,2.8267937515,-0.0816776591|C,-1.3330718722,1.5707538111,0 .1230200249|H,-1.1978368857,-0.5548388574,0.222544065|H,1.2349723761,- 0.5378542638,0.3460498937|H,1.8743438158,1.5867609786,1.1770512742|H,1 .3015177331,3.7611854368,-0.2471108586|H,-1.2052617525,3.7253001284,-0 .2151680528|H,-2.4015709641,1.6427639727,0.310308295|H,0.9054627941,0. 0604865916,-1.2881903662|H,2.4777273967,1.6415424066,-0.4873924508||Ve 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File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 17:51:06 2017.