Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3896. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 30-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Di els_Alder\Reactants\aoz15_ex_3_o_xylylene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.71992 -1.20759 -0.54829 C -1.62606 -1.54762 0.16019 C -0.82676 -0.5504 0.89335 C -1.22941 0.87441 0.75482 C -2.45671 1.15483 -0.01025 C -3.15579 0.1818 -0.62533 H 0.51675 -1.9729 1.75772 H -3.31472 -1.94768 -1.08155 H -1.29224 -2.58275 0.2316 C 0.21214 -0.94208 1.64996 C -0.51873 1.88491 1.28261 H -2.76825 2.19865 -0.05895 H -4.05985 0.39163 -1.19408 H 0.39807 1.75032 1.8387 H 0.82283 -0.26579 2.23019 H -0.79715 2.92396 1.18144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3469 estimate D2E/DX2 ! ! R2 R(1,6) 1.4582 estimate D2E/DX2 ! ! R3 R(1,8) 1.089 estimate D2E/DX2 ! ! R4 R(2,3) 1.4734 estimate D2E/DX2 ! ! R5 R(2,9) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4871 estimate D2E/DX2 ! ! R7 R(3,10) 1.3436 estimate D2E/DX2 ! ! R8 R(4,5) 1.4732 estimate D2E/DX2 ! ! R9 R(4,11) 1.3434 estimate D2E/DX2 ! ! R10 R(5,6) 1.3468 estimate D2E/DX2 ! ! R11 R(5,12) 1.0904 estimate D2E/DX2 ! ! R12 R(6,13) 1.0885 estimate D2E/DX2 ! ! R13 R(7,10) 1.0803 estimate D2E/DX2 ! ! R14 R(10,15) 1.0803 estimate D2E/DX2 ! ! R15 R(11,14) 1.0807 estimate D2E/DX2 ! ! R16 R(11,16) 1.0804 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.7368 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.9782 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.2848 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.104 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.5306 estimate D2E/DX2 ! ! A6 A(3,2,9) 116.3607 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.0803 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.1579 estimate D2E/DX2 ! ! A9 A(4,3,10) 122.7614 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.1514 estimate D2E/DX2 ! ! A11 A(3,4,11) 122.7421 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.1038 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.1466 estimate D2E/DX2 ! ! A14 A(4,5,12) 116.3239 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.5282 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.6049 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.3577 estimate D2E/DX2 ! ! A18 A(5,6,13) 122.0373 estimate D2E/DX2 ! ! A19 A(3,10,7) 123.5311 estimate D2E/DX2 ! ! A20 A(3,10,15) 123.855 estimate D2E/DX2 ! ! A21 A(7,10,15) 112.6055 estimate D2E/DX2 ! ! A22 A(4,11,14) 123.8672 estimate D2E/DX2 ! ! A23 A(4,11,16) 123.3848 estimate D2E/DX2 ! ! A24 A(14,11,16) 112.7413 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.4301 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.6159 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.3976 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.2118 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.3083 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -178.6296 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -178.8561 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 1.206 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -3.5987 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 176.1748 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 177.1759 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -3.0507 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 4.966 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -174.4291 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -174.8011 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 5.8038 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 0.3779 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -178.4879 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -179.8619 estimate D2E/DX2 ! ! D20 D(4,3,10,15) 1.2722 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -3.5313 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 176.8783 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 175.8806 estimate D2E/DX2 ! ! D24 D(11,4,5,12) -3.7098 estimate D2E/DX2 ! ! D25 D(3,4,11,14) 0.4961 estimate D2E/DX2 ! ! D26 D(3,4,11,16) 179.4791 estimate D2E/DX2 ! ! D27 D(5,4,11,14) -178.8817 estimate D2E/DX2 ! ! D28 D(5,4,11,16) 0.1013 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.3578 estimate D2E/DX2 ! ! D30 D(4,5,6,13) -179.7072 estimate D2E/DX2 ! ! D31 D(12,5,6,1) 179.9272 estimate D2E/DX2 ! ! D32 D(12,5,6,13) -0.1379 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719919 -1.207590 -0.548293 2 6 0 -1.626061 -1.547622 0.160189 3 6 0 -0.826760 -0.550400 0.893350 4 6 0 -1.229413 0.874405 0.754820 5 6 0 -2.456713 1.154834 -0.010250 6 6 0 -3.155789 0.181797 -0.625330 7 1 0 0.516754 -1.972897 1.757724 8 1 0 -3.314719 -1.947678 -1.081548 9 1 0 -1.292237 -2.582748 0.231599 10 6 0 0.212138 -0.942078 1.649958 11 6 0 -0.518726 1.884914 1.282609 12 1 0 -2.768253 2.198651 -0.058952 13 1 0 -4.059853 0.391631 -1.194083 14 1 0 0.398072 1.750319 1.838701 15 1 0 0.822833 -0.265791 2.230194 16 1 0 -0.797147 2.923957 1.181437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468660 1.473383 0.000000 4 C 2.873050 2.525298 1.487074 0.000000 5 C 2.437174 2.832367 2.526077 1.473173 0.000000 6 C 1.458188 2.438852 2.875218 2.468895 1.346786 7 H 4.047155 2.706406 2.139082 3.487412 4.663683 8 H 1.088980 2.133898 3.470237 3.960417 3.392556 9 H 2.130157 1.089965 2.187469 3.497086 3.922246 10 C 3.674202 2.442349 1.343569 2.485750 3.778372 11 C 4.214384 3.777343 2.485390 1.343416 2.441372 12 H 3.441550 3.922650 3.497650 2.187208 1.090405 13 H 2.184027 3.393832 3.962031 3.470257 2.134010 14 H 4.916181 4.217930 2.772582 2.142599 3.452973 15 H 4.599790 3.453273 2.142268 2.772812 4.218197 16 H 4.874290 4.661015 3.486406 2.137643 2.702605 6 7 8 9 10 6 C 0.000000 7 H 4.879470 0.000000 8 H 2.183588 4.768887 0.000000 9 H 3.442363 2.444059 2.493612 0.000000 10 C 4.216985 1.080274 4.572863 2.639448 0.000000 11 C 3.673546 4.022519 5.300526 4.654347 2.942956 12 H 2.130415 5.611898 4.305389 5.012466 4.654813 13 H 1.088504 5.937128 2.457693 4.305717 5.302571 14 H 4.600178 3.725987 5.998988 4.920914 2.705401 15 H 4.917701 1.797533 5.560190 3.719703 1.080271 16 H 4.043147 5.102707 5.932293 5.609911 4.022983 11 12 13 14 15 11 C 0.000000 12 H 2.637914 0.000000 13 H 4.572032 2.494409 0.000000 14 H 1.080682 3.718562 5.560297 0.000000 15 H 2.706147 4.920321 5.999875 2.097233 0.000000 16 H 1.080446 2.439240 4.764559 1.799436 3.728099 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.846495 -0.730698 -0.033506 2 6 0 -0.687397 -1.416478 -0.050562 3 6 0 0.621838 -0.742908 0.004824 4 6 0 0.618913 0.744148 -0.001793 5 6 0 -0.692077 1.414082 0.050466 6 6 0 -1.849682 0.726010 0.032113 7 1 0 1.768508 -2.547636 0.066264 8 1 0 -2.813181 -1.231113 -0.064833 9 1 0 -0.669979 -2.505469 -0.093203 10 6 0 1.751781 -1.467497 0.062920 11 6 0 1.745879 1.472691 -0.064570 12 1 0 -0.676904 2.503338 0.098159 13 1 0 -2.817465 1.223086 0.066097 14 1 0 2.736785 1.045373 -0.122686 15 1 0 2.740226 -1.036695 0.129047 16 1 0 1.755445 2.553009 -0.078207 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2155427 2.3560004 1.3615999 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.489369490643 -1.380818802680 -0.063316632533 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.298991372955 -2.676755337185 -0.095548953661 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 1.175103177618 -1.403892797405 0.009116642132 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 1.169576846565 1.406236676260 -0.003388186310 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 -1.307835500868 2.672228549751 0.095367290862 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.495393338348 1.371959969651 0.060685335250 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.341994996724 -4.814334669888 0.125221753099 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 -5.316140942362 -2.326466342509 -0.122517115130 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 -1.266076629604 -4.734650694488 -0.176127835428 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 3.310387116822 -2.773166880438 0.118902347968 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 3.299232554837 2.782982311908 -0.122019181182 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -1.279162359025 4.730623659672 0.185493753425 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -5.324236414059 2.311298210278 0.124906025081 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 5.171773796084 1.975469240579 -0.231842192059 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 H15 Shell 15 S 6 bf 39 - 39 5.178277047289 -1.959068921240 0.243864356431 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 3.317310546790 4.824487378424 -0.147790720581 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6629714736 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873134053149E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08634 -1.00904 -0.98671 -0.89947 -0.83270 Alpha occ. eigenvalues -- -0.76400 -0.71678 -0.62556 -0.60174 -0.58951 Alpha occ. eigenvalues -- -0.52465 -0.52046 -0.50351 -0.48910 -0.48347 Alpha occ. eigenvalues -- -0.44512 -0.42333 -0.39617 -0.39466 -0.31572 Alpha virt. eigenvalues -- -0.02489 0.04205 0.04233 0.09815 0.14380 Alpha virt. eigenvalues -- 0.14661 0.15771 0.17107 0.19254 0.20055 Alpha virt. eigenvalues -- 0.20150 0.21495 0.21785 0.22063 0.22212 Alpha virt. eigenvalues -- 0.22535 0.22716 0.23016 0.23119 0.24259 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08634 -1.00904 -0.98671 -0.89947 -0.83270 1 1 C 1S 0.33454 0.36944 0.17373 -0.28851 0.28476 2 1PX 0.11556 0.02787 0.08472 -0.07268 -0.19095 3 1PY 0.04697 0.06066 -0.11967 0.18966 0.12312 4 1PZ 0.00325 0.00302 -0.00307 0.00798 0.00450 5 2 C 1S 0.35004 0.13659 0.37854 -0.28320 -0.21092 6 1PX 0.00311 -0.17994 0.03897 0.19248 -0.15745 7 1PY 0.11804 0.05477 0.00113 -0.01386 -0.01221 8 1PZ 0.00587 -0.00037 0.00368 0.00395 -0.00124 9 3 C 1S 0.39158 -0.30162 0.30481 0.14478 -0.16545 10 1PX -0.05179 -0.18215 -0.00261 0.16574 0.24521 11 1PY 0.04458 -0.01718 -0.20380 -0.09590 -0.06937 12 1PZ -0.00071 -0.00489 0.00155 0.01134 0.00911 13 4 C 1S 0.39219 -0.30203 -0.30375 -0.14489 -0.16487 14 1PX -0.05161 -0.18240 0.00334 -0.16441 0.24554 15 1PY -0.04434 0.01622 -0.20427 -0.09631 0.07063 16 1PZ 0.00019 0.00533 0.00213 0.01168 -0.00933 17 5 C 1S 0.35065 0.13652 -0.37806 0.28235 -0.21201 18 1PX 0.00355 -0.18017 -0.03893 -0.19285 -0.15667 19 1PY -0.11804 -0.05538 0.00077 -0.01436 0.01177 20 1PZ -0.00566 0.00032 0.00336 0.00403 0.00071 21 6 C 1S 0.33465 0.36960 -0.17355 0.28931 0.28368 22 1PX 0.11593 0.02825 -0.08420 0.07161 -0.19067 23 1PY -0.04652 -0.06053 -0.11971 0.18925 -0.12458 24 1PZ -0.00295 -0.00277 -0.00327 0.00825 -0.00458 25 7 H 1S 0.06251 -0.11371 0.13925 0.15552 0.14367 26 8 H 1S 0.09874 0.14318 0.06993 -0.14184 0.19368 27 9 H 1S 0.10955 0.03176 0.17488 -0.11661 -0.08704 28 10 C 1S 0.18845 -0.33417 0.30700 0.34988 0.29586 29 1PX -0.08802 0.06631 -0.11056 -0.03660 0.10934 30 1PY 0.06174 -0.08566 0.00858 0.00940 -0.00981 31 1PZ -0.00408 0.00432 -0.00472 -0.00004 0.00494 32 11 C 1S 0.18903 -0.33467 -0.30651 -0.34850 0.29693 33 1PX -0.08809 0.06625 0.11051 0.03695 0.10899 34 1PY -0.06207 0.08593 0.00864 0.00942 0.01008 35 1PZ 0.00436 -0.00482 -0.00497 -0.00027 -0.00479 36 12 H 1S 0.10977 0.03156 -0.17473 0.11611 -0.08753 37 13 H 1S 0.09881 0.14326 -0.06990 0.14234 0.19309 38 14 H 1S 0.06768 -0.14895 -0.09065 -0.13835 0.19982 39 15 H 1S 0.06758 -0.14891 0.09104 0.13933 0.19950 40 16 H 1S 0.06286 -0.11394 -0.13931 -0.15492 0.14391 6 7 8 9 10 O O O O O Eigenvalues -- -0.76400 -0.71678 -0.62556 -0.60174 -0.58951 1 1 C 1S -0.09097 0.23913 -0.02935 -0.02969 -0.18606 2 1PX 0.10771 -0.08509 0.35255 0.11590 0.14347 3 1PY -0.20432 -0.14382 0.14218 -0.30517 0.08166 4 1PZ -0.00739 -0.00786 0.00754 -0.01442 0.00189 5 2 C 1S 0.27486 -0.14263 -0.00931 0.07127 0.17418 6 1PX -0.03764 -0.28505 -0.06468 -0.28529 0.02601 7 1PY -0.20834 0.01852 0.28387 -0.09724 -0.21863 8 1PZ -0.00636 -0.00253 0.00952 -0.01314 -0.01553 9 3 C 1S -0.22548 -0.19665 -0.09909 -0.02642 -0.21189 10 1PX -0.03411 0.16250 -0.13819 0.16930 -0.14927 11 1PY -0.30866 0.11253 0.08321 0.26106 0.08021 12 1PZ -0.00078 0.01498 0.00003 0.00233 -0.01937 13 4 C 1S -0.22514 0.19695 -0.09958 -0.02524 0.21218 14 1PX -0.03568 -0.16348 -0.13731 0.17076 0.14745 15 1PY 0.30882 0.11115 -0.08403 -0.25991 0.08066 16 1PZ 0.00031 0.01492 -0.00041 -0.00030 -0.01959 17 5 C 1S 0.27506 0.14195 -0.00947 0.07109 -0.17433 18 1PX -0.03747 0.28525 -0.06499 -0.28531 -0.02405 19 1PY 0.20827 0.01789 -0.28388 0.09609 -0.21916 20 1PZ 0.00664 -0.00189 -0.01055 0.01367 -0.01630 21 6 C 1S -0.09146 -0.23909 -0.02930 -0.02919 0.18593 22 1PX 0.10723 0.08603 0.35315 0.11457 -0.14463 23 1PY 0.20435 -0.14467 -0.14070 0.30576 0.08055 24 1PZ 0.00751 -0.00800 -0.00830 0.01512 0.00193 25 7 H 1S 0.18720 0.16649 0.10593 -0.19716 0.19291 26 8 H 1S -0.04305 0.19595 -0.26428 0.00808 -0.20783 27 9 H 1S 0.25023 -0.07910 -0.18754 0.08861 0.24405 28 10 C 1S 0.17217 0.25560 0.08892 -0.03183 0.03275 29 1PX 0.05911 0.21625 0.25797 0.18694 0.26484 30 1PY -0.17924 -0.06712 -0.09650 0.28862 -0.24877 31 1PZ 0.00374 0.01590 0.01734 0.00708 0.00985 32 11 C 1S 0.17126 -0.25620 0.08990 -0.03187 -0.03285 33 1PX 0.05768 -0.21566 0.25831 0.18728 -0.26347 34 1PY 0.17944 -0.06788 0.09732 -0.28917 -0.24838 35 1PZ -0.00444 0.01625 -0.01807 -0.00406 0.01154 36 12 H 1S 0.25030 0.07799 -0.18755 0.08810 -0.24444 37 13 H 1S -0.04346 -0.19656 -0.26425 0.00864 0.20818 38 14 H 1S 0.07728 -0.21303 0.18260 0.17993 -0.11155 39 15 H 1S 0.07806 0.21296 0.18170 0.18017 0.11129 40 16 H 1S 0.18676 -0.16650 0.10600 -0.19830 -0.19182 11 12 13 14 15 O O O O O Eigenvalues -- -0.52465 -0.52046 -0.50351 -0.48910 -0.48347 1 1 C 1S 0.02879 -0.05172 -0.06346 0.00204 0.01586 2 1PX 0.30361 -0.28601 0.13684 -0.00978 -0.01231 3 1PY 0.02326 -0.07565 0.01468 -0.00113 0.39530 4 1PZ 0.01339 -0.00536 0.04288 0.35408 0.00381 5 2 C 1S 0.06616 0.02414 0.06998 -0.00543 0.07076 6 1PX -0.03011 0.20754 -0.10595 0.00065 0.19871 7 1PY 0.45350 -0.06318 -0.10868 -0.02391 -0.16390 8 1PZ 0.02602 -0.00358 0.03767 0.36070 -0.01830 9 3 C 1S 0.04562 0.05513 0.00846 -0.01331 -0.06465 10 1PX -0.18052 -0.31067 0.14907 -0.02159 -0.01612 11 1PY 0.02399 0.23712 0.04254 -0.01208 -0.17293 12 1PZ 0.00268 -0.01079 0.07043 0.40452 -0.01930 13 4 C 1S -0.04322 0.05656 -0.00877 0.00854 -0.06561 14 1PX 0.16799 -0.31744 -0.14853 0.02371 -0.01678 15 1PY 0.01458 -0.23907 0.04264 0.00534 0.17332 16 1PZ 0.00368 0.01640 0.06845 0.40534 -0.00909 17 5 C 1S -0.06563 0.02717 -0.07026 0.00934 0.06965 18 1PX 0.03618 0.20673 0.10537 0.01134 0.19775 19 1PY 0.45427 0.04581 -0.10908 -0.01390 0.16838 20 1PZ 0.02767 0.00778 0.03652 0.36137 -0.00803 21 6 C 1S -0.03059 -0.05061 0.06360 -0.00046 0.01573 22 1PX -0.31461 -0.27411 -0.13561 0.01262 -0.01351 23 1PY 0.02761 0.07336 0.01381 -0.03167 -0.39390 24 1PZ 0.01429 0.00947 0.04252 0.35284 -0.03163 25 7 H 1S 0.02769 0.08286 -0.30479 0.03720 -0.23376 26 8 H 1S -0.18862 0.18839 -0.13466 0.00028 -0.12320 27 9 H 1S -0.29537 0.06587 0.10559 0.00599 0.16461 28 10 C 1S 0.02213 -0.02397 0.03793 -0.01129 -0.02807 29 1PX 0.15238 0.33281 0.16779 -0.04972 0.14120 30 1PY -0.03172 -0.11918 0.45223 -0.05811 0.29534 31 1PZ 0.01638 0.02197 0.05174 0.25789 -0.00444 32 11 C 1S -0.02299 -0.02280 -0.03790 0.00984 -0.02887 33 1PX -0.13981 0.33909 -0.17036 0.05553 0.13760 34 1PY -0.02580 0.12279 0.45112 -0.07776 -0.29032 35 1PZ 0.01587 -0.02033 0.04580 0.25921 -0.00985 36 12 H 1S 0.29654 0.05465 -0.10604 0.00477 0.16631 37 13 H 1S 0.19671 0.18068 0.13380 -0.01160 -0.12172 38 14 H 1S -0.09362 0.18855 -0.24245 0.05174 0.18294 39 15 H 1S 0.09990 0.18434 0.24253 -0.04052 0.18697 40 16 H 1S -0.02296 0.08452 0.30441 -0.05458 -0.23086 16 17 18 19 20 O O O O O Eigenvalues -- -0.44512 -0.42333 -0.39617 -0.39466 -0.31572 1 1 C 1S -0.02580 0.01988 0.00129 0.00048 -0.00018 2 1PX 0.29276 0.06198 0.00044 -0.00046 0.00171 3 1PY -0.00735 0.27947 -0.02135 -0.00762 0.01628 4 1PZ -0.02196 -0.00280 0.44366 -0.26093 -0.32246 5 2 C 1S -0.02284 -0.02995 -0.00343 0.00451 -0.00103 6 1PX -0.34097 -0.11588 -0.01004 0.01877 0.00326 7 1PY -0.04789 -0.28809 -0.01030 0.04245 0.01134 8 1PZ -0.02917 -0.04428 0.22492 -0.42697 -0.36658 9 3 C 1S -0.06417 0.02301 -0.00120 -0.00283 -0.00170 10 1PX 0.29145 0.12334 0.02245 0.00526 -0.00712 11 1PY 0.01207 0.37076 -0.00227 -0.03037 -0.00347 12 1PZ -0.00223 -0.02453 -0.35947 -0.34916 0.23240 13 4 C 1S 0.06387 0.02337 -0.00027 -0.00290 -0.00148 14 1PX -0.29211 0.12268 -0.02312 0.00674 -0.00719 15 1PY 0.01405 -0.37023 0.00008 0.03136 0.00207 16 1PZ 0.00075 0.02377 -0.36052 0.34803 -0.23224 17 5 C 1S 0.02318 -0.03004 0.00380 0.00320 -0.00110 18 1PX 0.34206 -0.11424 0.01126 0.01528 0.00310 19 1PY -0.04933 0.28752 -0.01196 -0.04382 -0.01232 20 1PZ -0.02579 0.04681 0.22400 0.42712 0.36632 21 6 C 1S 0.02581 0.02002 -0.00187 0.00056 -0.00045 22 1PX -0.29288 0.06072 -0.00047 0.00202 0.00187 23 1PY -0.00681 -0.27940 -0.02132 0.00742 -0.01676 24 1PZ -0.01995 0.00522 0.44326 0.26172 0.32231 25 7 H 1S 0.07470 0.16859 -0.00636 -0.00886 -0.00122 26 8 H 1S -0.23232 -0.14952 -0.00234 0.01126 0.00033 27 9 H 1S 0.02409 0.23979 -0.00161 -0.02048 0.00266 28 10 C 1S 0.03785 -0.02454 0.00514 0.00328 0.00176 29 1PX -0.30205 -0.02328 0.02096 0.02025 -0.03056 30 1PY -0.06896 -0.20453 0.01058 0.01027 0.00275 31 1PZ -0.03372 -0.02766 -0.34807 -0.35174 0.45450 32 11 C 1S -0.03746 -0.02488 -0.00483 0.00327 0.00237 33 1PX 0.30270 -0.02260 -0.01978 0.01684 -0.02939 34 1PY -0.06941 0.20444 0.00462 -0.00463 -0.00790 35 1PZ -0.02947 0.02242 -0.34931 0.35126 -0.45406 36 12 H 1S -0.02574 0.23981 0.00091 -0.02094 0.00302 37 13 H 1S 0.23306 -0.14769 0.00286 0.00965 0.00047 38 14 H 1S 0.21095 -0.11609 -0.00249 0.00342 -0.00021 39 15 H 1S -0.21007 -0.11731 0.00388 0.00574 -0.00040 40 16 H 1S -0.07615 0.16835 0.00417 -0.00697 -0.00162 21 22 23 24 25 V V V V V Eigenvalues -- -0.02489 0.04205 0.04233 0.09815 0.14380 1 1 C 1S 0.00072 0.00133 0.00181 -0.00455 0.08075 2 1PX -0.00211 0.00478 -0.00239 -0.00965 -0.01924 3 1PY -0.01597 0.00807 -0.02228 -0.01204 0.29187 4 1PZ 0.33202 -0.24563 0.46839 0.33417 0.00995 5 2 C 1S -0.00264 -0.00574 0.00416 -0.00257 0.06921 6 1PX 0.00173 -0.01322 0.00777 -0.00759 0.08580 7 1PY 0.01310 -0.02151 0.01337 0.01296 0.18435 8 1PZ -0.36699 0.42031 -0.25547 -0.34496 0.01634 9 3 C 1S 0.00218 -0.00042 -0.00188 -0.00083 0.11405 10 1PX 0.01191 0.01401 0.01931 -0.03102 0.12063 11 1PY 0.00230 -0.00817 -0.00319 0.00135 0.49755 12 1PZ -0.24594 -0.38035 -0.34780 0.44292 -0.00262 13 4 C 1S -0.00212 0.00028 0.00008 -0.00275 -0.11666 14 1PX -0.01161 -0.01405 0.01950 -0.03154 -0.11483 15 1PY 0.00030 -0.00928 0.00306 -0.00108 0.49508 16 1PZ -0.24591 -0.36746 0.36129 -0.44279 -0.00333 17 5 C 1S 0.00290 0.00468 0.00317 -0.00312 -0.06622 18 1PX -0.00162 0.01202 0.00671 -0.00782 -0.07868 19 1PY 0.01437 -0.02282 -0.01293 -0.01417 0.18198 20 1PZ -0.36712 0.42936 0.24001 0.34479 0.01686 21 6 C 1S -0.00102 -0.00117 0.00249 -0.00376 -0.08061 22 1PX 0.00228 -0.00521 -0.00257 -0.01004 0.02101 23 1PY -0.01673 0.00933 0.02237 0.01171 0.29232 24 1PZ 0.33190 -0.26250 -0.45909 -0.33414 0.01000 25 7 H 1S 0.00106 -0.00224 0.00075 -0.00157 0.15437 26 8 H 1S -0.00002 -0.00352 -0.00074 -0.00277 0.07791 27 9 H 1S -0.00110 -0.00231 -0.00512 0.00444 0.19839 28 10 C 1S 0.00067 -0.00129 -0.00225 0.00906 0.01449 29 1PX -0.03061 -0.02154 -0.01609 0.00681 -0.01303 30 1PY 0.00038 -0.00024 -0.00184 0.00577 0.10452 31 1PZ 0.43925 0.34239 0.30415 -0.26757 0.00440 32 11 C 1S -0.00113 0.00136 -0.00231 0.00948 -0.01562 33 1PX 0.02981 0.01980 -0.01568 0.00529 0.01539 34 1PY 0.00485 0.00299 -0.00112 -0.00321 0.10514 35 1PZ 0.43949 0.33132 -0.31642 0.26761 0.00169 36 12 H 1S 0.00125 0.00302 -0.00474 0.00521 -0.19879 37 13 H 1S 0.00007 0.00317 -0.00140 -0.00320 -0.07469 38 14 H 1S -0.00014 -0.00363 -0.00004 -0.00003 0.09127 39 15 H 1S 0.00053 0.00422 0.00053 -0.00095 -0.09391 40 16 H 1S -0.00124 0.00169 0.00158 -0.00278 -0.15347 26 27 28 29 30 V V V V V Eigenvalues -- 0.14661 0.15771 0.17107 0.19254 0.20055 1 1 C 1S -0.01100 -0.18185 0.15365 0.17625 -0.34055 2 1PX 0.12830 -0.03536 -0.12027 0.35914 -0.15588 3 1PY -0.01921 -0.36537 0.37303 -0.11212 0.03252 4 1PZ 0.00514 -0.01718 0.01723 0.00251 -0.00035 5 2 C 1S 0.17083 -0.11748 -0.15553 -0.27790 0.21219 6 1PX 0.39168 -0.16399 -0.36002 0.15945 -0.21244 7 1PY 0.14979 -0.12298 -0.02910 -0.28430 0.10495 8 1PZ 0.00618 -0.00602 -0.00997 -0.01519 0.00328 9 3 C 1S -0.15795 0.38199 0.19810 0.19013 -0.22285 10 1PX 0.39853 -0.17076 -0.25954 0.01466 -0.22935 11 1PY 0.11385 0.27553 -0.14058 -0.12211 0.06997 12 1PZ 0.03436 -0.00619 -0.00702 0.00911 -0.00961 13 4 C 1S -0.15683 -0.38130 -0.19739 0.18973 0.22647 14 1PX 0.40143 0.16957 0.25997 0.01330 0.23275 15 1PY -0.12111 0.27662 -0.13920 0.12232 0.07303 16 1PZ -0.03442 -0.00423 -0.00644 -0.00980 -0.01141 17 5 C 1S 0.17249 0.11818 0.15448 -0.27753 -0.20981 18 1PX 0.39375 0.16271 0.36083 0.15716 0.21207 19 1PY -0.15296 -0.12280 -0.02699 0.28348 0.10750 20 1PZ -0.00520 -0.00607 -0.00844 0.01572 0.00366 21 6 C 1S -0.00935 0.18151 -0.15287 0.17606 0.34297 22 1PX 0.12761 0.03504 0.12043 0.35761 0.15290 23 1PY 0.01347 -0.36553 0.37395 0.11063 0.03421 24 1PZ -0.00601 -0.01742 0.01671 -0.00261 0.00026 25 7 H 1S 0.05575 0.11133 -0.04013 -0.09068 0.00643 26 8 H 1S 0.16705 -0.07675 -0.07786 0.13175 0.15658 27 9 H 1S 0.00418 -0.03586 0.13261 -0.06765 -0.06904 28 10 C 1S -0.05403 -0.06438 -0.03884 -0.12385 0.16790 29 1PX 0.15113 0.03528 -0.01827 0.07644 -0.25748 30 1PY -0.01314 0.02003 -0.05349 -0.17272 0.13740 31 1PZ 0.00201 0.00025 -0.00458 -0.00013 -0.01484 32 11 C 1S -0.05346 0.06414 0.03846 -0.12332 -0.16951 33 1PX 0.15083 -0.03513 0.01907 0.07465 0.26134 34 1PY 0.01197 0.01995 -0.05293 0.17333 0.14268 35 1PZ -0.00090 -0.00163 -0.00367 -0.00157 -0.01549 36 12 H 1S 0.00816 0.03547 -0.13307 -0.06674 0.06509 37 13 H 1S 0.16849 0.07544 0.07839 0.13203 -0.16160 38 14 H 1S -0.14067 -0.01088 -0.10576 0.11298 -0.05332 39 15 H 1S -0.13887 0.01078 0.10593 0.11233 0.05251 40 16 H 1S 0.05821 -0.11127 0.03987 -0.09138 -0.00908 31 32 33 34 35 V V V V V Eigenvalues -- 0.20150 0.21495 0.21785 0.22063 0.22212 1 1 C 1S -0.13318 0.30388 -0.08863 -0.08008 -0.08980 2 1PX 0.24214 -0.04553 -0.07151 -0.01800 0.25731 3 1PY 0.07043 -0.11259 0.03618 0.07086 -0.09897 4 1PZ 0.00526 -0.00524 0.00177 0.00224 -0.00234 5 2 C 1S -0.17827 -0.12777 -0.09145 0.24047 -0.24894 6 1PX 0.03644 0.18290 -0.09717 0.03151 0.06937 7 1PY 0.10778 -0.07455 0.31055 -0.10867 0.15979 8 1PZ 0.00793 -0.00058 0.00967 -0.00276 0.00696 9 3 C 1S -0.19172 -0.19869 0.12258 -0.12413 -0.00353 10 1PX -0.19992 -0.23424 0.15988 0.05135 -0.04447 11 1PY 0.12667 0.12663 -0.09628 0.14042 0.04845 12 1PZ -0.01723 -0.00684 0.00700 0.00411 -0.00076 13 4 C 1S -0.18995 0.19802 0.12026 -0.12421 0.01234 14 1PX -0.19547 0.23377 0.15772 0.05266 0.04270 15 1PY -0.12468 0.12660 0.09604 -0.14000 0.05687 16 1PZ 0.01800 -0.00812 -0.00680 -0.00334 -0.00159 17 5 C 1S -0.18208 0.12740 -0.09437 0.25182 0.23964 18 1PX 0.04093 -0.18298 -0.09523 0.02925 -0.07623 19 1PY -0.10741 -0.07691 -0.31456 0.11932 0.15399 20 1PZ -0.00879 -0.00036 -0.01113 0.00419 0.00785 21 6 C 1S -0.12658 -0.30511 -0.08867 -0.07491 0.08707 22 1PX 0.24378 0.04590 -0.07208 -0.02648 -0.25456 23 1PY -0.06865 -0.11291 -0.03261 -0.07701 -0.10123 24 1PZ -0.00550 -0.00619 -0.00148 -0.00277 -0.00249 25 7 H 1S 0.05203 0.06588 -0.25439 -0.20950 -0.21592 26 8 H 1S 0.33753 -0.30848 0.01683 0.07246 0.21630 27 9 H 1S 0.24101 0.02438 0.34837 -0.26616 0.31320 28 10 C 1S 0.11201 0.09666 -0.07875 -0.00806 0.01761 29 1PX -0.26039 -0.27919 0.03665 -0.30458 -0.17498 30 1PY 0.15168 0.15626 -0.31681 -0.23203 -0.19899 31 1PZ -0.01117 -0.01779 0.00147 -0.01864 -0.01174 32 11 C 1S 0.10900 -0.09418 -0.07720 -0.00962 -0.01269 33 1PX -0.25594 0.27730 0.03155 -0.30096 0.19463 34 1PY 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0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84921 37 13 H 1S 0.00000 0.85381 38 14 H 1S 0.00000 0.00000 0.84161 39 15 H 1S 0.00000 0.00000 0.00000 0.84175 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84366 Gross orbital populations: 1 1 1 C 1S 1.10717 2 1PX 1.04543 3 1PY 0.99092 4 1PZ 0.99464 5 2 C 1S 1.11382 6 1PX 0.97903 7 1PY 1.07016 8 1PZ 1.00651 9 3 C 1S 1.08938 10 1PX 0.94772 11 1PY 0.94897 12 1PZ 0.95135 13 4 C 1S 1.08936 14 1PX 0.94783 15 1PY 0.94914 16 1PZ 0.95162 17 5 C 1S 1.11383 18 1PX 0.97902 19 1PY 1.07020 20 1PZ 1.00628 21 6 C 1S 1.10712 22 1PX 1.04559 23 1PY 0.99071 24 1PZ 0.99485 25 7 H 1S 0.84360 26 8 H 1S 0.85392 27 9 H 1S 0.84919 28 10 C 1S 1.12366 29 1PX 1.07533 30 1PY 1.11936 31 1PZ 1.04817 32 11 C 1S 1.12385 33 1PX 1.07581 34 1PY 1.11877 35 1PZ 1.04768 36 12 H 1S 0.84921 37 13 H 1S 0.85381 38 14 H 1S 0.84161 39 15 H 1S 0.84175 40 16 H 1S 0.84366 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138149 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169518 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937421 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937950 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169335 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138264 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.843600 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853916 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849188 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366514 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366109 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849208 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853814 0.000000 0.000000 0.000000 14 H 0.000000 0.841612 0.000000 0.000000 15 H 0.000000 0.000000 0.841746 0.000000 16 H 0.000000 0.000000 0.000000 0.843658 Mulliken charges: 1 1 C -0.138149 2 C -0.169518 3 C 0.062579 4 C 0.062050 5 C -0.169335 6 C -0.138264 7 H 0.156400 8 H 0.146084 9 H 0.150812 10 C -0.366514 11 C -0.366109 12 H 0.150792 13 H 0.146186 14 H 0.158388 15 H 0.158254 16 H 0.156342 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007935 2 C -0.018706 3 C 0.062579 4 C 0.062050 5 C -0.018542 6 C 0.007923 10 C -0.051859 11 C -0.051379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2427 Y= 0.0020 Z= 0.0060 Tot= 0.2428 N-N= 1.866629714736D+02 E-N=-3.231283725863D+02 KE=-2.480686643506D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086342 -1.081337 2 O -1.009039 -0.999799 3 O -0.986709 -0.982558 4 O -0.899471 -0.888623 5 O -0.832696 -0.832052 6 O -0.763999 -0.752272 7 O -0.716780 -0.712695 8 O -0.625564 -0.604366 9 O -0.601740 -0.555844 10 O -0.589506 -0.589964 11 O -0.524654 -0.506019 12 O -0.520462 -0.476549 13 O -0.503509 -0.506055 14 O -0.489095 -0.472966 15 O -0.483475 -0.467932 16 O -0.445115 -0.422797 17 O -0.423328 -0.419361 18 O -0.396168 -0.399769 19 O -0.394664 -0.394833 20 O -0.315723 -0.337645 21 V -0.024888 -0.290964 22 V 0.042054 -0.252214 23 V 0.042333 -0.247917 24 V 0.098148 -0.215798 25 V 0.143799 -0.196694 26 V 0.146611 -0.192321 27 V 0.157708 -0.207657 28 V 0.171066 -0.177417 29 V 0.192537 -0.180462 30 V 0.200546 -0.189188 31 V 0.201503 -0.206731 32 V 0.214950 -0.188653 33 V 0.217851 -0.200717 34 V 0.220632 -0.217923 35 V 0.222122 -0.214368 36 V 0.225348 -0.214574 37 V 0.227161 -0.182186 38 V 0.230159 -0.198195 39 V 0.231190 -0.221951 40 V 0.242592 -0.220003 Total kinetic energy from orbitals=-2.480686643506D+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 -0.000087047 -0.000354373 -0.000078673 2 6 -0.000378870 0.000007759 0.000303064 3 6 0.000647330 -0.000224954 -0.000194771 4 6 0.000206720 0.000207856 0.000296905 5 6 -0.000241917 0.000291598 -0.000147967 6 6 0.000182170 0.000029697 0.000218395 7 1 -0.000229373 0.000284999 -0.000468537 8 1 0.000130209 0.000084477 -0.000023248 9 1 0.000130966 0.000041964 -0.000212809 10 6 -0.000418119 -0.000419767 0.001259578 11 6 0.000864540 0.000748111 -0.000590042 12 1 -0.000017984 -0.000201970 0.000032210 13 1 -0.000010707 -0.000004022 -0.000063535 14 1 -0.000622733 -0.000262052 0.000056998 15 1 0.000041846 0.000229289 -0.000697859 16 1 -0.000197032 -0.000458613 0.000310290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259578 RMS 0.000374485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000514703 RMS 0.000199197 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01042 0.01455 0.01595 0.01774 0.01852 Eigenvalues --- 0.01998 0.02075 0.02182 0.02433 0.02835 Eigenvalues --- 0.02836 0.02837 0.02838 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22408 0.24417 0.24998 Eigenvalues --- 0.25000 0.32890 0.34052 0.34766 0.34817 Eigenvalues --- 0.34931 0.34986 0.35070 0.35912 0.35940 Eigenvalues --- 0.35961 0.35962 0.36624 0.53104 0.54817 Eigenvalues --- 0.56413 0.56446 RFO step: Lambda=-5.01333408D-05 EMin= 1.04200410D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00500257 RMS(Int)= 0.00004812 Iteration 2 RMS(Cart)= 0.00004154 RMS(Int)= 0.00002170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54524 -0.00016 0.00000 -0.00030 -0.00030 2.54494 R2 2.75558 0.00009 0.00000 0.00023 0.00023 2.75581 R3 2.05787 -0.00012 0.00000 -0.00034 -0.00034 2.05754 R4 2.78429 0.00006 0.00000 0.00017 0.00017 2.78446 R5 2.05974 -0.00001 0.00000 -0.00004 -0.00004 2.05970 R6 2.81016 0.00019 0.00000 0.00057 0.00057 2.81073 R7 2.53898 -0.00044 0.00000 -0.00079 -0.00079 2.53819 R8 2.78389 0.00020 0.00000 0.00058 0.00058 2.78447 R9 2.53869 -0.00004 0.00000 -0.00008 -0.00008 2.53861 R10 2.54506 0.00003 0.00000 0.00005 0.00005 2.54511 R11 2.06057 -0.00019 0.00000 -0.00055 -0.00055 2.06002 R12 2.05698 0.00004 0.00000 0.00012 0.00012 2.05709 R13 2.04142 -0.00038 0.00000 -0.00107 -0.00107 2.04036 R14 2.04142 -0.00021 0.00000 -0.00058 -0.00058 2.04084 R15 2.04219 -0.00047 0.00000 -0.00130 -0.00130 2.04089 R16 2.04175 -0.00042 0.00000 -0.00117 -0.00117 2.04058 A1 2.10725 -0.00012 0.00000 -0.00064 -0.00064 2.10662 A2 2.12892 0.00005 0.00000 0.00024 0.00024 2.12916 A3 2.04701 0.00007 0.00000 0.00040 0.00040 2.04740 A4 2.13112 0.00006 0.00000 0.00022 0.00021 2.13133 A5 2.12111 -0.00004 0.00000 -0.00013 -0.00015 2.12096 A6 2.03088 -0.00001 0.00000 0.00002 0.00001 2.03088 A7 2.04344 0.00011 0.00000 0.00043 0.00044 2.04387 A8 2.09715 -0.00004 0.00000 -0.00015 -0.00015 2.09700 A9 2.14259 -0.00007 0.00000 -0.00029 -0.00029 2.14230 A10 2.04468 -0.00016 0.00000 -0.00057 -0.00057 2.04410 A11 2.14225 -0.00002 0.00000 -0.00007 -0.00008 2.14218 A12 2.09621 0.00017 0.00000 0.00069 0.00069 2.09689 A13 2.13186 -0.00008 0.00000 -0.00032 -0.00032 2.13154 A14 2.03023 0.00009 0.00000 0.00047 0.00047 2.03071 A15 2.12107 -0.00001 0.00000 -0.00015 -0.00015 2.12092 A16 2.10495 0.00019 0.00000 0.00084 0.00084 2.10580 A17 2.04828 -0.00012 0.00000 -0.00054 -0.00054 2.04774 A18 2.12995 -0.00008 0.00000 -0.00030 -0.00030 2.12965 A19 2.15602 -0.00025 0.00000 -0.00147 -0.00155 2.15448 A20 2.16168 -0.00025 0.00000 -0.00147 -0.00155 2.16012 A21 1.96534 0.00051 0.00000 0.00332 0.00324 1.96857 A22 2.16189 -0.00032 0.00000 -0.00191 -0.00198 2.15991 A23 2.15347 0.00005 0.00000 0.00037 0.00030 2.15377 A24 1.96771 0.00028 0.00000 0.00185 0.00178 1.96948 D1 0.00751 -0.00007 0.00000 -0.00346 -0.00346 0.00404 D2 3.13489 0.00012 0.00000 0.00636 0.00636 3.14125 D3 -3.13108 -0.00012 0.00000 -0.00628 -0.00628 -3.13736 D4 -0.00370 0.00007 0.00000 0.00354 0.00354 -0.00016 D5 0.02283 0.00003 0.00000 0.00217 0.00217 0.02501 D6 -3.11767 0.00000 0.00000 0.00069 0.00069 -3.11699 D7 -3.12163 0.00008 0.00000 0.00486 0.00486 -3.11676 D8 0.02105 0.00005 0.00000 0.00338 0.00338 0.02443 D9 -0.06281 0.00005 0.00000 0.00217 0.00217 -0.06063 D10 3.07483 0.00003 0.00000 0.00087 0.00087 3.07570 D11 3.09230 -0.00013 0.00000 -0.00717 -0.00717 3.08513 D12 -0.05324 -0.00015 0.00000 -0.00847 -0.00847 -0.06172 D13 0.08667 0.00000 0.00000 0.00031 0.00031 0.08698 D14 -3.04436 -0.00008 0.00000 -0.00464 -0.00464 -3.04900 D15 -3.05086 0.00002 0.00000 0.00165 0.00165 -3.04921 D16 0.10130 -0.00006 0.00000 -0.00330 -0.00330 0.09800 D17 0.00660 0.00023 0.00000 0.00824 0.00824 0.01483 D18 -3.11520 -0.00049 0.00000 -0.01701 -0.01701 -3.13221 D19 -3.13918 0.00020 0.00000 0.00686 0.00686 -3.13233 D20 0.02220 -0.00051 0.00000 -0.01839 -0.01839 0.00382 D21 -0.06163 -0.00003 0.00000 -0.00152 -0.00152 -0.06315 D22 3.08711 -0.00004 0.00000 -0.00228 -0.00228 3.08482 D23 3.06970 0.00004 0.00000 0.00328 0.00328 3.07298 D24 -0.06475 0.00003 0.00000 0.00252 0.00252 -0.06223 D25 0.00866 -0.00029 0.00000 -0.00916 -0.00916 -0.00050 D26 3.13250 0.00037 0.00000 0.01432 0.01433 -3.13636 D27 -3.12207 -0.00037 0.00000 -0.01424 -0.01424 -3.13632 D28 0.00177 0.00030 0.00000 0.00924 0.00924 0.01101 D29 0.00625 0.00003 0.00000 0.00040 0.00040 0.00665 D30 -3.13648 0.00006 0.00000 0.00195 0.00195 -3.13453 D31 3.14032 0.00003 0.00000 0.00120 0.00120 3.14152 D32 -0.00241 0.00007 0.00000 0.00276 0.00276 0.00035 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.024222 0.001800 NO RMS Displacement 0.005005 0.001200 NO Predicted change in Energy=-2.511378D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721328 -1.208491 -0.546187 2 6 0 -1.629080 -1.548363 0.164550 3 6 0 -0.827440 -0.550308 0.894194 4 6 0 -1.227247 0.875254 0.752028 5 6 0 -2.455095 1.155399 -0.012857 6 6 0 -3.155194 0.181524 -0.625499 7 1 0 0.515118 -1.972172 1.756807 8 1 0 -3.314459 -1.948216 -1.081440 9 1 0 -1.293040 -2.582938 0.233174 10 6 0 0.210011 -0.941768 1.652161 11 6 0 -0.516764 1.885252 1.280965 12 1 0 -2.766479 2.198896 -0.062942 13 1 0 -4.058537 0.391315 -1.195533 14 1 0 0.392633 1.747273 1.846956 15 1 0 0.830584 -0.262247 2.217376 16 1 0 -0.799477 2.923294 1.188371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346724 0.000000 3 C 2.468748 1.473473 0.000000 4 C 2.873958 2.525969 1.487375 0.000000 5 C 2.437888 2.832685 2.526151 1.473479 0.000000 6 C 1.458311 2.438383 2.874628 2.468972 1.346813 7 H 4.044945 2.704160 2.137349 3.486152 4.662143 8 H 1.088803 2.133746 3.470236 3.961065 3.393052 9 H 2.129910 1.089944 2.187537 3.497518 3.922508 10 C 3.673776 2.441967 1.343153 2.485462 3.777987 11 C 4.215428 3.778008 2.485572 1.343375 2.442086 12 H 3.441780 3.922675 3.497729 2.187565 1.090116 13 H 2.183840 3.393293 3.961515 3.470359 2.133910 14 H 4.915326 4.216519 2.770417 2.140864 3.452358 15 H 4.598776 3.452265 2.140755 2.770528 4.216556 16 H 4.875844 4.661778 3.486149 2.137253 2.703603 6 7 8 9 10 6 C 0.000000 7 H 4.876985 0.000000 8 H 2.183812 4.766747 0.000000 9 H 3.441975 2.442115 2.493435 0.000000 10 C 4.215938 1.079710 4.572461 2.639342 0.000000 11 C 3.674046 4.021310 5.301276 4.654589 2.942454 12 H 2.130108 5.610542 4.305363 5.012449 4.654551 13 H 1.088567 5.934703 2.457656 4.305271 5.301601 14 H 4.599096 3.722553 5.997889 4.918995 2.702265 15 H 4.915822 1.798745 5.559321 3.719199 1.079966 16 H 4.044359 5.100673 5.933699 5.610223 4.021551 11 12 13 14 15 11 C 0.000000 12 H 2.639257 0.000000 13 H 4.572641 2.493897 0.000000 14 H 1.079995 3.719095 5.559521 0.000000 15 H 2.702585 4.918937 5.998216 2.089780 0.000000 16 H 1.079829 2.441237 4.766066 1.799413 3.723389 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.847672 -0.728841 -0.032573 2 6 0 -0.689416 -1.415781 -0.047517 3 6 0 0.620748 -0.743583 0.004835 4 6 0 0.620177 0.743763 -0.004430 5 6 0 -0.690314 1.415263 0.048892 6 6 0 -1.848477 0.728041 0.031960 7 1 0 1.763383 -2.548920 0.063179 8 1 0 -2.814775 -1.227829 -0.067438 9 1 0 -0.673186 -2.504560 -0.095213 10 6 0 1.749409 -1.469301 0.064154 11 6 0 1.748502 1.470324 -0.064838 12 1 0 -0.674433 2.504207 0.096871 13 1 0 -2.815777 1.226261 0.064918 14 1 0 2.737835 1.039619 -0.110683 15 1 0 2.738381 -1.038163 0.112935 16 1 0 1.760834 2.550079 -0.067472 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2160700 2.3559966 1.3616031 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6713213100 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Diels_Alder\Reactants\aoz15_ex_3_o_xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000006 0.000661 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872963385496E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0035 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 -0.000068231 -0.000084393 -0.000129437 2 6 0.000041701 0.000058662 -0.000058032 3 6 -0.000146022 0.000035479 -0.000261554 4 6 -0.000203223 -0.000000941 0.000202409 5 6 0.000048137 0.000044212 -0.000190876 6 6 0.000100846 0.000022526 0.000139164 7 1 -0.000308558 -0.000003017 0.000138181 8 1 0.000005204 0.000039362 0.000035081 9 1 -0.000018446 -0.000013304 0.000047208 10 6 0.000784294 -0.000202298 -0.000072938 11 6 -0.000198055 0.000307752 0.000545967 12 1 0.000024917 -0.000068756 -0.000001216 13 1 -0.000051936 -0.000003604 0.000011659 14 1 0.000064611 -0.000098788 -0.000224502 15 1 -0.000162596 0.000105158 0.000034852 16 1 0.000087357 -0.000138051 -0.000215966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000784294 RMS 0.000187022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327545 RMS 0.000090593 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.71D-05 DEPred=-2.51D-05 R= 6.80D-01 TightC=F SS= 1.41D+00 RLast= 4.12D-02 DXNew= 5.0454D-01 1.2362D-01 Trust test= 6.80D-01 RLast= 4.12D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01042 0.01438 0.01623 0.01721 0.01852 Eigenvalues --- 0.02011 0.02072 0.02186 0.02435 0.02648 Eigenvalues --- 0.02836 0.02837 0.04384 0.15136 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.21892 0.22413 0.24380 0.24997 Eigenvalues --- 0.25000 0.32809 0.34061 0.34667 0.34817 Eigenvalues --- 0.34905 0.34982 0.35072 0.35454 0.35931 Eigenvalues --- 0.35957 0.35967 0.36619 0.53125 0.54809 Eigenvalues --- 0.56444 0.56958 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.02391346D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75692 0.24308 Iteration 1 RMS(Cart)= 0.00140080 RMS(Int)= 0.00000488 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54494 0.00003 0.00007 -0.00006 0.00001 2.54495 R2 2.75581 -0.00001 -0.00006 0.00004 -0.00001 2.75579 R3 2.05754 -0.00005 0.00008 -0.00021 -0.00013 2.05741 R4 2.78446 0.00002 -0.00004 0.00011 0.00007 2.78453 R5 2.05970 0.00001 0.00001 0.00001 0.00002 2.05971 R6 2.81073 0.00008 -0.00014 0.00039 0.00025 2.81099 R7 2.53819 0.00033 0.00019 0.00018 0.00037 2.53856 R8 2.78447 -0.00002 -0.00014 0.00015 0.00001 2.78448 R9 2.53861 0.00007 0.00002 0.00007 0.00009 2.53870 R10 2.54511 -0.00006 -0.00001 -0.00007 -0.00008 2.54502 R11 2.06002 -0.00007 0.00013 -0.00034 -0.00021 2.05981 R12 2.05709 0.00004 -0.00003 0.00012 0.00009 2.05718 R13 2.04036 -0.00007 0.00026 -0.00050 -0.00025 2.04011 R14 2.04084 -0.00001 0.00014 -0.00021 -0.00007 2.04077 R15 2.04089 -0.00005 0.00032 -0.00054 -0.00022 2.04067 R16 2.04058 -0.00014 0.00028 -0.00068 -0.00039 2.04019 A1 2.10662 -0.00006 0.00015 -0.00041 -0.00026 2.10636 A2 2.12916 0.00004 -0.00006 0.00025 0.00019 2.12935 A3 2.04740 0.00002 -0.00010 0.00016 0.00007 2.04747 A4 2.13133 0.00002 -0.00005 0.00020 0.00015 2.13148 A5 2.12096 0.00000 0.00004 -0.00007 -0.00004 2.12093 A6 2.03088 -0.00002 0.00000 -0.00012 -0.00011 2.03077 A7 2.04387 -0.00001 -0.00011 0.00018 0.00008 2.04395 A8 2.09700 0.00000 0.00004 -0.00010 -0.00006 2.09694 A9 2.14230 0.00001 0.00007 -0.00010 -0.00003 2.14227 A10 2.04410 -0.00003 0.00014 -0.00022 -0.00008 2.04402 A11 2.14218 0.00002 0.00002 0.00001 0.00002 2.14220 A12 2.09689 0.00000 -0.00017 0.00021 0.00004 2.09694 A13 2.13154 0.00001 0.00008 -0.00005 0.00003 2.13157 A14 2.03071 -0.00001 -0.00012 0.00013 0.00001 2.03072 A15 2.12092 -0.00001 0.00004 -0.00007 -0.00003 2.12088 A16 2.10580 0.00006 -0.00020 0.00048 0.00028 2.10607 A17 2.04774 -0.00004 0.00013 -0.00031 -0.00018 2.04756 A18 2.12965 -0.00003 0.00007 -0.00017 -0.00010 2.12955 A19 2.15448 -0.00009 0.00038 -0.00095 -0.00056 2.15392 A20 2.16012 -0.00012 0.00038 -0.00109 -0.00070 2.15943 A21 1.96857 0.00021 -0.00079 0.00204 0.00127 1.96984 A22 2.15991 -0.00011 0.00048 -0.00119 -0.00070 2.15922 A23 2.15377 -0.00003 -0.00007 -0.00004 -0.00010 2.15367 A24 1.96948 0.00014 -0.00043 0.00123 0.00081 1.97029 D1 0.00404 0.00001 0.00084 -0.00095 -0.00011 0.00393 D2 3.14125 -0.00003 -0.00155 0.00103 -0.00051 3.14073 D3 -3.13736 0.00003 0.00153 -0.00123 0.00030 -3.13706 D4 -0.00016 -0.00001 -0.00086 0.00076 -0.00010 -0.00026 D5 0.02501 0.00001 -0.00053 0.00077 0.00024 0.02525 D6 -3.11699 0.00001 -0.00017 0.00033 0.00016 -3.11682 D7 -3.11676 -0.00001 -0.00118 0.00103 -0.00015 -3.11692 D8 0.02443 -0.00001 -0.00082 0.00059 -0.00023 0.02420 D9 -0.06063 0.00002 -0.00053 0.00197 0.00144 -0.05920 D10 3.07570 -0.00003 -0.00021 -0.00108 -0.00129 3.07441 D11 3.08513 0.00005 0.00174 0.00008 0.00182 3.08695 D12 -0.06172 0.00000 0.00206 -0.00297 -0.00091 -0.06263 D13 0.08698 -0.00006 -0.00007 -0.00270 -0.00277 0.08421 D14 -3.04900 0.00001 0.00113 -0.00127 -0.00014 -3.04914 D15 -3.04921 0.00000 -0.00040 0.00043 0.00003 -3.04917 D16 0.09800 0.00007 0.00080 0.00186 0.00267 0.10066 D17 0.01483 -0.00022 -0.00200 -0.00262 -0.00462 0.01022 D18 -3.13221 0.00013 0.00413 -0.00167 0.00246 -3.12975 D19 -3.13233 -0.00028 -0.00167 -0.00584 -0.00750 -3.13983 D20 0.00382 0.00007 0.00447 -0.00490 -0.00043 0.00339 D21 -0.06315 0.00007 0.00037 0.00267 0.00304 -0.06011 D22 3.08482 0.00003 0.00056 0.00079 0.00135 3.08617 D23 3.07298 0.00001 -0.00080 0.00128 0.00048 3.07346 D24 -0.06223 -0.00004 -0.00061 -0.00060 -0.00122 -0.06344 D25 -0.00050 0.00015 0.00223 0.00026 0.00249 0.00199 D26 -3.13636 -0.00022 -0.00348 -0.00177 -0.00526 3.14157 D27 -3.13632 0.00022 0.00346 0.00174 0.00520 -3.13112 D28 0.01101 -0.00015 -0.00225 -0.00030 -0.00255 0.00847 D29 0.00665 -0.00005 -0.00010 -0.00167 -0.00177 0.00488 D30 -3.13453 -0.00005 -0.00048 -0.00121 -0.00169 -3.13622 D31 3.14152 0.00000 -0.00029 0.00031 0.00002 3.14154 D32 0.00035 -0.00001 -0.00067 0.00076 0.00009 0.00044 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.005147 0.001800 NO RMS Displacement 0.001401 0.001200 NO Predicted change in Energy=-4.223705D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720983 -1.208521 -0.546647 2 6 0 -1.628219 -1.548155 0.163421 3 6 0 -0.826418 -0.550109 0.892977 4 6 0 -1.227785 0.875379 0.753077 5 6 0 -2.455126 1.155420 -0.012669 6 6 0 -3.155213 0.181424 -0.625039 7 1 0 0.512394 -1.972768 1.759470 8 1 0 -3.314363 -1.948176 -1.081577 9 1 0 -1.291983 -2.582687 0.231883 10 6 0 0.210782 -0.941814 1.651507 11 6 0 -0.517496 1.885457 1.282239 12 1 0 -2.767023 2.198672 -0.062250 13 1 0 -4.059057 0.391085 -1.194415 14 1 0 0.393860 1.747091 1.844748 15 1 0 0.829681 -0.262028 2.218163 16 1 0 -0.798842 2.923435 1.187238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346730 0.000000 3 C 2.468887 1.473510 0.000000 4 C 2.874293 2.526174 1.487509 0.000000 5 C 2.438038 2.832684 2.526206 1.473484 0.000000 6 C 1.458304 2.438201 2.874509 2.468958 1.346769 7 H 4.044376 2.703682 2.137098 3.486114 4.661783 8 H 1.088733 2.133804 3.470350 3.961341 3.393105 9 H 2.129902 1.089954 2.187503 3.497711 3.922519 10 C 3.673998 2.442125 1.343348 2.485727 3.778219 11 C 4.215789 3.778247 2.485747 1.343422 2.442161 12 H 3.441762 3.922565 3.497743 2.187491 1.090006 13 H 2.183755 3.393132 3.961441 3.470355 2.133853 14 H 4.914943 4.215959 2.769851 2.140412 3.452071 15 H 4.598613 3.452153 2.140507 2.770080 4.216127 16 H 4.875864 4.661672 3.486096 2.137060 2.703504 6 7 8 9 10 6 C 0.000000 7 H 4.876246 0.000000 8 H 2.183794 4.766154 0.000000 9 H 3.441839 2.441577 2.493553 0.000000 10 C 4.215952 1.079580 4.572653 2.639337 0.000000 11 C 3.674097 4.021732 5.301588 4.654824 2.942823 12 H 2.129956 5.610183 4.305225 5.012351 4.654776 13 H 1.088614 5.933920 2.457528 4.305154 5.301643 14 H 4.598596 3.722724 5.997441 4.918372 2.702049 15 H 4.915265 1.799362 5.559180 3.719170 1.079928 16 H 4.044188 5.100941 5.933630 5.610105 4.021821 11 12 13 14 15 11 C 0.000000 12 H 2.639342 0.000000 13 H 4.572704 2.493697 0.000000 14 H 1.079876 3.719106 5.559113 0.000000 15 H 2.702320 4.918497 5.997667 2.089483 0.000000 16 H 1.079620 2.441360 4.765928 1.799623 3.723181 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.847936 -0.728563 -0.032558 2 6 0 -0.689743 -1.415604 -0.048129 3 6 0 0.620638 -0.743702 0.003662 4 6 0 0.620443 0.743789 -0.003533 5 6 0 -0.690030 1.415428 0.048590 6 6 0 -1.848207 0.728299 0.032277 7 1 0 1.761995 -2.549343 0.068124 8 1 0 -2.815136 -1.227257 -0.066729 9 1 0 -0.673674 -2.504406 -0.095580 10 6 0 1.749210 -1.469847 0.063859 11 6 0 1.748917 1.470195 -0.064062 12 1 0 -0.674093 2.504252 0.096798 13 1 0 -2.815449 1.226689 0.065909 14 1 0 2.737580 1.038672 -0.113707 15 1 0 2.737876 -1.038313 0.114483 16 1 0 1.761142 2.549730 -0.069929 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2157588 2.3559405 1.3615350 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6702058711 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Diels_Alder\Reactants\aoz15_ex_3_o_xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000101 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872918390609E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0035 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 -0.000037335 -0.000034441 -0.000047853 2 6 0.000092090 0.000061990 -0.000064718 3 6 -0.000201900 0.000029101 0.000026183 4 6 0.000011684 -0.000056026 -0.000097037 5 6 -0.000032828 -0.000010514 0.000052991 6 6 0.000047555 0.000003250 0.000039765 7 1 -0.000086300 -0.000005554 -0.000013412 8 1 0.000000925 0.000018444 0.000017185 9 1 -0.000006438 -0.000010408 0.000026797 10 6 0.000241014 -0.000099832 0.000086873 11 6 0.000009729 0.000154295 0.000072445 12 1 0.000028071 -0.000007574 -0.000025865 13 1 -0.000025334 0.000002843 -0.000008228 14 1 0.000019018 -0.000058582 -0.000002461 15 1 -0.000033709 0.000067859 -0.000040188 16 1 -0.000026244 -0.000054851 -0.000022476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241014 RMS 0.000067039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123159 RMS 0.000029080 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.50D-06 DEPred=-4.22D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 5.0454D-01 4.2165D-02 Trust test= 1.07D+00 RLast= 1.41D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01039 0.01432 0.01632 0.01851 0.01926 Eigenvalues --- 0.02015 0.02065 0.02177 0.02381 0.02453 Eigenvalues --- 0.02837 0.02839 0.04403 0.13619 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16013 0.21832 0.22408 0.24380 0.24997 Eigenvalues --- 0.25001 0.33002 0.34062 0.34558 0.34817 Eigenvalues --- 0.34880 0.34974 0.35082 0.35438 0.35951 Eigenvalues --- 0.35956 0.35965 0.36635 0.53108 0.54811 Eigenvalues --- 0.56251 0.56468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.76710613D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09334 -0.08163 -0.01171 Iteration 1 RMS(Cart)= 0.00051942 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54495 0.00002 0.00000 0.00004 0.00004 2.54499 R2 2.75579 -0.00001 0.00000 0.00000 0.00000 2.75579 R3 2.05741 -0.00002 -0.00002 -0.00008 -0.00009 2.05732 R4 2.78453 -0.00003 0.00001 -0.00010 -0.00009 2.78444 R5 2.05971 0.00001 0.00000 0.00003 0.00003 2.05975 R6 2.81099 -0.00003 0.00003 -0.00009 -0.00006 2.81092 R7 2.53856 0.00012 0.00003 0.00024 0.00026 2.53882 R8 2.78448 -0.00003 0.00001 -0.00009 -0.00008 2.78440 R9 2.53870 0.00005 0.00001 0.00010 0.00011 2.53881 R10 2.54502 -0.00002 -0.00001 -0.00003 -0.00004 2.54499 R11 2.05981 -0.00001 -0.00003 -0.00006 -0.00008 2.05973 R12 2.05718 0.00003 0.00001 0.00009 0.00010 2.05728 R13 2.04011 -0.00002 -0.00004 -0.00008 -0.00012 2.03999 R14 2.04077 0.00000 -0.00001 0.00000 -0.00002 2.04075 R15 2.04067 0.00002 -0.00004 0.00005 0.00001 2.04068 R16 2.04019 -0.00004 -0.00005 -0.00016 -0.00021 2.03998 A1 2.10636 -0.00003 -0.00003 -0.00015 -0.00018 2.10618 A2 2.12935 0.00002 0.00002 0.00013 0.00015 2.12950 A3 2.04747 0.00001 0.00001 0.00002 0.00003 2.04750 A4 2.13148 0.00001 0.00002 0.00005 0.00006 2.13154 A5 2.12093 0.00000 -0.00001 0.00003 0.00002 2.12095 A6 2.03077 -0.00001 -0.00001 -0.00008 -0.00009 2.03068 A7 2.04395 0.00000 0.00001 0.00000 0.00002 2.04397 A8 2.09694 0.00000 -0.00001 0.00002 0.00001 2.09695 A9 2.14227 -0.00001 -0.00001 -0.00001 -0.00002 2.14225 A10 2.04402 0.00000 -0.00001 -0.00004 -0.00006 2.04396 A11 2.14220 0.00000 0.00000 0.00002 0.00002 2.14222 A12 2.09694 0.00000 0.00001 0.00003 0.00004 2.09698 A13 2.13157 0.00000 0.00000 -0.00001 -0.00002 2.13155 A14 2.03072 -0.00001 0.00001 -0.00003 -0.00002 2.03070 A15 2.12088 0.00000 0.00000 0.00004 0.00004 2.12092 A16 2.10607 0.00001 0.00004 0.00007 0.00011 2.10618 A17 2.04756 -0.00001 -0.00002 -0.00005 -0.00007 2.04749 A18 2.12955 0.00000 -0.00001 -0.00003 -0.00004 2.12951 A19 2.15392 -0.00004 -0.00007 -0.00033 -0.00040 2.15351 A20 2.15943 -0.00006 -0.00008 -0.00048 -0.00057 2.15886 A21 1.96984 0.00011 0.00016 0.00081 0.00097 1.97081 A22 2.15922 -0.00004 -0.00009 -0.00035 -0.00044 2.15877 A23 2.15367 -0.00003 -0.00001 -0.00018 -0.00019 2.15349 A24 1.97029 0.00007 0.00010 0.00053 0.00063 1.97092 D1 0.00393 0.00001 -0.00005 0.00051 0.00046 0.00439 D2 3.14073 -0.00002 0.00003 -0.00074 -0.00071 3.14002 D3 -3.13706 0.00002 -0.00005 0.00086 0.00081 -3.13625 D4 -0.00026 -0.00001 0.00003 -0.00040 -0.00036 -0.00062 D5 0.02525 0.00000 0.00005 0.00025 0.00030 0.02554 D6 -3.11682 0.00000 0.00002 -0.00005 -0.00003 -3.11685 D7 -3.11692 0.00000 0.00004 -0.00008 -0.00004 -3.11696 D8 0.02420 -0.00001 0.00002 -0.00038 -0.00036 0.02384 D9 -0.05920 -0.00002 0.00016 -0.00124 -0.00108 -0.06027 D10 3.07441 0.00000 -0.00011 0.00018 0.00007 3.07448 D11 3.08695 0.00000 0.00009 -0.00004 0.00004 3.08700 D12 -0.06263 0.00002 -0.00018 0.00138 0.00119 -0.06144 D13 0.08421 0.00002 -0.00026 0.00120 0.00094 0.08515 D14 -3.04914 0.00000 -0.00007 -0.00007 -0.00014 -3.04928 D15 -3.04917 0.00000 0.00002 -0.00026 -0.00024 -3.04941 D16 0.10066 -0.00002 0.00021 -0.00153 -0.00132 0.09934 D17 0.01022 -0.00005 -0.00033 -0.00216 -0.00249 0.00772 D18 -3.12975 -0.00003 0.00003 -0.00159 -0.00156 -3.13131 D19 -3.13983 -0.00002 -0.00062 -0.00066 -0.00128 -3.14111 D20 0.00339 0.00000 -0.00026 -0.00009 -0.00034 0.00305 D21 -0.06011 -0.00001 0.00027 -0.00052 -0.00025 -0.06037 D22 3.08617 0.00001 0.00010 0.00026 0.00036 3.08653 D23 3.07346 0.00001 0.00008 0.00072 0.00080 3.07426 D24 -0.06344 0.00002 -0.00008 0.00150 0.00141 -0.06203 D25 0.00199 0.00002 0.00013 0.00081 0.00093 0.00292 D26 3.14157 0.00001 -0.00032 0.00073 0.00041 -3.14121 D27 -3.13112 0.00000 0.00032 -0.00050 -0.00018 -3.13130 D28 0.00847 -0.00001 -0.00013 -0.00058 -0.00071 0.00775 D29 0.00488 0.00000 -0.00016 -0.00023 -0.00039 0.00449 D30 -3.13622 0.00000 -0.00013 0.00009 -0.00005 -3.13626 D31 3.14154 -0.00002 0.00002 -0.00104 -0.00103 3.14051 D32 0.00044 -0.00002 0.00004 -0.00073 -0.00069 -0.00024 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002118 0.001800 NO RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-3.651638D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720898 -1.208564 -0.546803 2 6 0 -1.627928 -1.548044 0.163062 3 6 0 -0.826533 -0.550083 0.893084 4 6 0 -1.227616 0.875419 0.752853 5 6 0 -2.455046 1.155406 -0.012690 6 6 0 -3.155251 0.181364 -0.624806 7 1 0 0.511415 -1.972931 1.760213 8 1 0 -3.314454 -1.948182 -1.081491 9 1 0 -1.291799 -2.582604 0.231900 10 6 0 0.211029 -0.941777 1.651369 11 6 0 -0.517632 1.885482 1.282598 12 1 0 -2.766557 2.198702 -0.062818 13 1 0 -4.059251 0.391017 -1.194033 14 1 0 0.393669 1.746622 1.845085 15 1 0 0.830188 -0.261423 2.217043 16 1 0 -0.799130 2.923300 1.187561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 2.468905 1.473463 0.000000 4 C 2.874367 2.526118 1.487476 0.000000 5 C 2.438095 2.832605 2.526098 1.473443 0.000000 6 C 1.458302 2.438094 2.874357 2.468893 1.346748 7 H 4.044061 2.703370 2.136941 3.485986 4.661499 8 H 1.088685 2.133868 3.470358 3.961367 3.393107 9 H 2.129950 1.089970 2.187414 3.497632 3.922459 10 C 3.674144 2.442208 1.343486 2.485805 3.778257 11 C 4.215947 3.778255 2.485782 1.343478 2.442203 12 H 3.441771 3.922448 3.497608 2.187405 1.089963 13 H 2.183748 3.393081 3.961337 3.470327 2.133854 14 H 4.914752 4.215552 2.769486 2.140217 3.451962 15 H 4.598493 3.452037 2.140307 2.769624 4.215670 16 H 4.875809 4.661482 3.485951 2.136911 2.703352 6 7 8 9 10 6 C 0.000000 7 H 4.875832 0.000000 8 H 2.183775 4.765834 0.000000 9 H 3.441789 2.441112 2.493716 0.000000 10 C 4.215952 1.079518 4.572790 2.639261 0.000000 11 C 3.674131 4.021741 5.301708 4.654792 2.942844 12 H 2.129922 5.609908 4.305175 5.012250 4.654789 13 H 1.088665 5.933533 2.457487 4.305171 5.301692 14 H 4.598394 3.722384 5.997216 4.917862 2.701550 15 H 4.914864 1.799880 5.559095 3.719073 1.079920 16 H 4.044032 5.100837 5.933531 5.609901 4.021735 11 12 13 14 15 11 C 0.000000 12 H 2.639302 0.000000 13 H 4.572766 2.493678 0.000000 14 H 1.079881 3.719072 5.558992 0.000000 15 H 2.701667 4.917983 5.997310 2.088336 0.000000 16 H 1.079509 2.441160 4.765799 1.799910 3.722495 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848071 -0.728445 -0.032598 2 6 0 -0.689854 -1.415484 -0.048430 3 6 0 0.620517 -0.743709 0.003908 4 6 0 0.620492 0.743747 -0.003840 5 6 0 -0.689888 1.415464 0.048471 6 6 0 -1.848086 0.728403 0.032510 7 1 0 1.761353 -2.549451 0.069526 8 1 0 -2.815305 -1.226993 -0.066420 9 1 0 -0.673762 -2.504322 -0.095423 10 6 0 1.749167 -1.470018 0.063736 11 6 0 1.749123 1.470061 -0.063793 12 1 0 -0.673853 2.504275 0.095922 13 1 0 -2.815320 1.226906 0.066328 14 1 0 2.737555 1.037989 -0.113363 15 1 0 2.737669 -1.038008 0.113313 16 1 0 1.761265 2.549486 -0.069674 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2158846 2.3559153 1.3615454 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6715988691 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Diels_Alder\Reactants\aoz15_ex_3_o_xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000043 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872914645307E-01 A.U. after 9 cycles NFock= 8 Conv=0.82D-08 -V/T= 1.0035 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 -0.000014518 -0.000010194 0.000012534 2 6 -0.000010331 0.000007127 0.000033609 3 6 0.000010082 0.000013533 -0.000027668 4 6 -0.000008870 -0.000031604 0.000012235 5 6 0.000006235 0.000000337 0.000001197 6 6 0.000009896 -0.000003392 -0.000023800 7 1 -0.000011916 -0.000003962 -0.000016484 8 1 0.000008950 0.000005115 -0.000007395 9 1 0.000006112 -0.000003893 -0.000009582 10 6 0.000016461 -0.000020821 0.000026534 11 6 0.000005053 0.000034047 -0.000003682 12 1 0.000000234 0.000010820 -0.000004532 13 1 -0.000010945 0.000000413 0.000006159 14 1 0.000017664 -0.000016793 0.000013991 15 1 -0.000008567 0.000020500 -0.000009656 16 1 -0.000015540 -0.000001232 -0.000003459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034047 RMS 0.000014449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029689 RMS 0.000007778 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.75D-07 DEPred=-3.65D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.09D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00988 0.01413 0.01611 0.01843 0.01997 Eigenvalues --- 0.02054 0.02063 0.02301 0.02460 0.02545 Eigenvalues --- 0.02837 0.02851 0.04329 0.11978 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16017 0.21892 0.22404 0.24395 0.25000 Eigenvalues --- 0.25013 0.33008 0.34061 0.34699 0.34820 Eigenvalues --- 0.34848 0.34967 0.35102 0.35610 0.35952 Eigenvalues --- 0.35961 0.36006 0.36650 0.53142 0.54826 Eigenvalues --- 0.55958 0.56704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.44212525D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99349 0.06534 -0.03431 -0.02451 Iteration 1 RMS(Cart)= 0.00034403 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 -0.00001 0.00002 0.00001 2.54500 R2 2.75579 0.00000 0.00000 0.00000 0.00001 2.75580 R3 2.05732 0.00000 -0.00002 -0.00001 -0.00003 2.05729 R4 2.78444 -0.00001 0.00001 -0.00004 -0.00003 2.78441 R5 2.05975 0.00000 0.00000 0.00002 0.00002 2.05976 R6 2.81092 -0.00001 0.00003 -0.00006 -0.00003 2.81089 R7 2.53882 0.00000 0.00000 0.00003 0.00003 2.53885 R8 2.78440 0.00001 0.00002 -0.00001 0.00001 2.78441 R9 2.53881 0.00002 0.00000 0.00004 0.00004 2.53885 R10 2.54499 0.00001 0.00000 0.00002 0.00001 2.54500 R11 2.05973 0.00001 -0.00003 0.00004 0.00002 2.05975 R12 2.05728 0.00001 0.00001 0.00002 0.00003 2.05731 R13 2.03999 0.00000 -0.00004 0.00002 -0.00002 2.03997 R14 2.04075 0.00000 -0.00002 0.00002 0.00000 2.04076 R15 2.04068 0.00002 -0.00005 0.00010 0.00006 2.04074 R16 2.03998 0.00000 -0.00005 0.00003 -0.00002 2.03995 A1 2.10618 0.00000 -0.00003 0.00000 -0.00003 2.10615 A2 2.12950 0.00000 0.00002 0.00001 0.00002 2.12952 A3 2.04750 0.00000 0.00001 -0.00001 0.00000 2.04751 A4 2.13154 0.00000 0.00001 0.00001 0.00003 2.13157 A5 2.12095 0.00000 -0.00001 -0.00001 -0.00002 2.12093 A6 2.03068 0.00000 -0.00001 0.00000 -0.00001 2.03067 A7 2.04397 0.00000 0.00002 0.00001 0.00002 2.04399 A8 2.09695 0.00000 -0.00001 -0.00001 -0.00002 2.09693 A9 2.14225 0.00000 -0.00001 0.00000 0.00000 2.14224 A10 2.04396 0.00000 -0.00002 0.00003 0.00001 2.04397 A11 2.14222 0.00000 0.00000 0.00002 0.00001 2.14224 A12 2.09698 -0.00001 0.00002 -0.00004 -0.00002 2.09696 A13 2.13155 0.00000 -0.00001 0.00001 0.00000 2.13156 A14 2.03070 0.00000 0.00001 -0.00002 -0.00001 2.03069 A15 2.12092 0.00000 -0.00001 0.00001 0.00000 2.12092 A16 2.10618 0.00000 0.00004 -0.00003 0.00001 2.10619 A17 2.04749 0.00000 -0.00002 0.00002 0.00000 2.04749 A18 2.12951 0.00000 -0.00001 0.00001 -0.00001 2.12951 A19 2.15351 -0.00001 -0.00007 -0.00006 -0.00012 2.15339 A20 2.15886 -0.00002 -0.00008 -0.00011 -0.00019 2.15867 A21 1.97081 0.00003 0.00015 0.00017 0.00032 1.97112 A22 2.15877 -0.00001 -0.00009 -0.00003 -0.00012 2.15866 A23 2.15349 -0.00001 0.00000 -0.00009 -0.00009 2.15340 A24 1.97092 0.00002 0.00009 0.00012 0.00020 1.97113 D1 0.00439 0.00000 -0.00009 0.00010 0.00000 0.00440 D2 3.14002 0.00001 0.00013 0.00032 0.00045 3.14047 D3 -3.13625 -0.00001 -0.00014 -0.00028 -0.00042 -3.13667 D4 -0.00062 0.00000 0.00008 -0.00006 0.00003 -0.00059 D5 0.02554 -0.00001 0.00007 -0.00030 -0.00024 0.02530 D6 -3.11685 0.00000 0.00003 0.00001 0.00004 -3.11681 D7 -3.11696 0.00000 0.00011 0.00006 0.00017 -3.11679 D8 0.02384 0.00001 0.00007 0.00037 0.00044 0.02428 D9 -0.06027 0.00001 0.00014 0.00028 0.00042 -0.05985 D10 3.07448 0.00000 -0.00006 0.00035 0.00029 3.07477 D11 3.08700 0.00000 -0.00007 0.00006 -0.00001 3.08699 D12 -0.06144 -0.00001 -0.00027 0.00013 -0.00014 -0.06157 D13 0.08515 -0.00001 -0.00016 -0.00044 -0.00061 0.08454 D14 -3.04928 -0.00001 -0.00012 -0.00045 -0.00057 -3.04985 D15 -3.04941 -0.00001 0.00004 -0.00052 -0.00047 -3.04988 D16 0.09934 0.00000 0.00008 -0.00052 -0.00043 0.09891 D17 0.00772 0.00001 -0.00005 0.00000 -0.00005 0.00767 D18 -3.13131 0.00000 -0.00026 0.00007 -0.00019 -3.13150 D19 -3.14111 0.00000 -0.00027 0.00007 -0.00019 -3.14130 D20 0.00305 -0.00001 -0.00047 0.00014 -0.00033 0.00272 D21 -0.06037 0.00000 0.00014 0.00026 0.00041 -0.05996 D22 3.08653 0.00000 0.00002 0.00039 0.00041 3.08694 D23 3.07426 0.00000 0.00010 0.00026 0.00037 3.07463 D24 -0.06203 0.00000 -0.00002 0.00039 0.00037 -0.06166 D25 0.00292 0.00000 -0.00008 0.00003 -0.00005 0.00287 D26 -3.14121 0.00000 0.00004 0.00005 0.00009 -3.14112 D27 -3.13130 0.00000 -0.00004 0.00003 -0.00001 -3.13131 D28 0.00775 0.00001 0.00008 0.00005 0.00013 0.00789 D29 0.00449 0.00000 -0.00009 0.00011 0.00002 0.00451 D30 -3.13626 0.00000 -0.00005 -0.00022 -0.00027 -3.13653 D31 3.14051 0.00000 0.00004 -0.00002 0.00002 3.14053 D32 -0.00024 0.00000 0.00008 -0.00035 -0.00027 -0.00052 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001248 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-3.467159D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4583 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4735 -DE/DX = 0.0 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3435 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3435 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0 ! ! R11 R(5,12) 1.09 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0795 -DE/DX = 0.0 ! ! R14 R(10,15) 1.0799 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0799 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6751 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0115 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3134 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1283 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.5215 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3494 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1106 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1464 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7418 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1104 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7404 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.148 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.129 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.3506 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.5197 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6755 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3124 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0121 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.3872 -DE/DX = 0.0 ! ! A20 A(3,10,15) 123.6937 -DE/DX = 0.0 ! ! A21 A(7,10,15) 112.9189 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.6886 -DE/DX = 0.0 ! ! A23 A(4,11,16) 123.3857 -DE/DX = 0.0 ! ! A24 A(14,11,16) 112.9256 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2518 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9099 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6937 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0356 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4636 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -178.5822 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -178.5884 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 1.3658 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -3.4534 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 176.1548 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 176.8718 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -3.52 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 4.8787 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.711 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -174.7185 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 5.6919 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.4424 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -179.4108 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -179.9722 -DE/DX = 0.0 ! ! D20 D(4,3,10,15) 0.1745 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -3.4587 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 176.845 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 176.1422 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -3.5541 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 0.1675 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -179.978 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) -179.4102 -DE/DX = 0.0 ! ! D28 D(5,4,11,16) 0.4443 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.2573 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) -179.6947 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) 179.9381 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) -0.014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720898 -1.208564 -0.546803 2 6 0 -1.627928 -1.548044 0.163062 3 6 0 -0.826533 -0.550083 0.893084 4 6 0 -1.227616 0.875419 0.752853 5 6 0 -2.455046 1.155406 -0.012690 6 6 0 -3.155251 0.181364 -0.624806 7 1 0 0.511415 -1.972931 1.760213 8 1 0 -3.314454 -1.948182 -1.081491 9 1 0 -1.291799 -2.582604 0.231900 10 6 0 0.211029 -0.941777 1.651369 11 6 0 -0.517632 1.885482 1.282598 12 1 0 -2.766557 2.198702 -0.062818 13 1 0 -4.059251 0.391017 -1.194033 14 1 0 0.393669 1.746622 1.845085 15 1 0 0.830188 -0.261423 2.217043 16 1 0 -0.799130 2.923300 1.187561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 2.468905 1.473463 0.000000 4 C 2.874367 2.526118 1.487476 0.000000 5 C 2.438095 2.832605 2.526098 1.473443 0.000000 6 C 1.458302 2.438094 2.874357 2.468893 1.346748 7 H 4.044061 2.703370 2.136941 3.485986 4.661499 8 H 1.088685 2.133868 3.470358 3.961367 3.393107 9 H 2.129950 1.089970 2.187414 3.497632 3.922459 10 C 3.674144 2.442208 1.343486 2.485805 3.778257 11 C 4.215947 3.778255 2.485782 1.343478 2.442203 12 H 3.441771 3.922448 3.497608 2.187405 1.089963 13 H 2.183748 3.393081 3.961337 3.470327 2.133854 14 H 4.914752 4.215552 2.769486 2.140217 3.451962 15 H 4.598493 3.452037 2.140307 2.769624 4.215670 16 H 4.875809 4.661482 3.485951 2.136911 2.703352 6 7 8 9 10 6 C 0.000000 7 H 4.875832 0.000000 8 H 2.183775 4.765834 0.000000 9 H 3.441789 2.441112 2.493716 0.000000 10 C 4.215952 1.079518 4.572790 2.639261 0.000000 11 C 3.674131 4.021741 5.301708 4.654792 2.942844 12 H 2.129922 5.609908 4.305175 5.012250 4.654789 13 H 1.088665 5.933533 2.457487 4.305171 5.301692 14 H 4.598394 3.722384 5.997216 4.917862 2.701550 15 H 4.914864 1.799880 5.559095 3.719073 1.079920 16 H 4.044032 5.100837 5.933531 5.609901 4.021735 11 12 13 14 15 11 C 0.000000 12 H 2.639302 0.000000 13 H 4.572766 2.493678 0.000000 14 H 1.079881 3.719072 5.558992 0.000000 15 H 2.701667 4.917983 5.997310 2.088336 0.000000 16 H 1.079509 2.441160 4.765799 1.799910 3.722495 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848071 -0.728445 -0.032598 2 6 0 -0.689854 -1.415484 -0.048430 3 6 0 0.620517 -0.743709 0.003908 4 6 0 0.620492 0.743747 -0.003840 5 6 0 -0.689888 1.415464 0.048471 6 6 0 -1.848086 0.728403 0.032510 7 1 0 1.761353 -2.549451 0.069526 8 1 0 -2.815305 -1.226993 -0.066420 9 1 0 -0.673762 -2.504322 -0.095423 10 6 0 1.749167 -1.470018 0.063736 11 6 0 1.749123 1.470061 -0.063793 12 1 0 -0.673853 2.504275 0.095922 13 1 0 -2.815320 1.226906 0.066328 14 1 0 2.737555 1.037989 -0.113363 15 1 0 2.737669 -1.038008 0.113313 16 1 0 1.761265 2.549486 -0.069674 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2158846 2.3559153 1.3615454 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08638 -1.00930 -0.98684 -0.89966 -0.83284 Alpha occ. eigenvalues -- -0.76403 -0.71672 -0.62555 -0.60208 -0.58948 Alpha occ. eigenvalues -- -0.52470 -0.52040 -0.50379 -0.48918 -0.48374 Alpha occ. eigenvalues -- -0.44511 -0.42342 -0.39623 -0.39472 -0.31582 Alpha virt. eigenvalues -- -0.02491 0.04202 0.04229 0.09808 0.14374 Alpha virt. eigenvalues -- 0.14655 0.15760 0.17101 0.19253 0.20048 Alpha virt. eigenvalues -- 0.20144 0.21487 0.21792 0.22068 0.22224 Alpha virt. eigenvalues -- 0.22528 0.22714 0.23029 0.23127 0.24277 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08638 -1.00930 -0.98684 -0.89966 -0.83284 1 1 C 1S 0.33432 0.36959 0.17348 -0.28901 0.28445 2 1PX 0.11565 0.02832 0.08440 -0.07222 -0.19085 3 1PY 0.04666 0.06052 -0.11960 0.18949 0.12393 4 1PZ 0.00313 0.00293 -0.00306 0.00790 0.00439 5 2 C 1S 0.35014 0.13717 0.37804 -0.28311 -0.21162 6 1PX 0.00339 -0.17979 0.03899 0.19257 -0.15735 7 1PY 0.11791 0.05525 0.00094 -0.01411 -0.01188 8 1PZ 0.00540 -0.00045 0.00319 0.00416 -0.00092 9 3 C 1S 0.39198 -0.30100 0.30437 0.14464 -0.16578 10 1PX -0.05133 -0.18255 -0.00275 0.16515 0.24520 11 1PY 0.04436 -0.01654 -0.20399 -0.09591 -0.06985 12 1PZ -0.00055 -0.00490 0.00179 0.01121 0.00893 13 4 C 1S 0.39201 -0.30107 -0.30427 -0.14460 -0.16580 14 1PX -0.05133 -0.18257 0.00279 -0.16514 0.24520 15 1PY -0.04434 0.01649 -0.20400 -0.09592 0.06984 16 1PZ 0.00054 0.00491 0.00179 0.01122 -0.00894 17 5 C 1S 0.35017 0.13712 -0.37804 0.28311 -0.21162 18 1PX 0.00340 -0.17982 -0.03895 -0.19254 -0.15738 19 1PY -0.11791 -0.05525 0.00093 -0.01410 0.01188 20 1PZ -0.00539 0.00045 0.00317 0.00417 0.00089 21 6 C 1S 0.33433 0.36958 -0.17352 0.28895 0.28448 22 1PX 0.11566 0.02831 -0.08439 0.07222 -0.19085 23 1PY -0.04665 -0.06052 -0.11959 0.18951 -0.12391 24 1PZ -0.00312 -0.00292 -0.00307 0.00792 -0.00441 25 7 H 1S 0.06300 -0.11398 0.13961 0.15523 0.14341 26 8 H 1S 0.09871 0.14317 0.06984 -0.14210 0.19350 27 9 H 1S 0.10967 0.03189 0.17473 -0.11657 -0.08744 28 10 C 1S 0.18933 -0.33450 0.30711 0.34899 0.29572 29 1PX -0.08801 0.06596 -0.11055 -0.03679 0.10938 30 1PY 0.06199 -0.08577 0.00858 0.00942 -0.00977 31 1PZ -0.00441 0.00502 -0.00517 -0.00078 0.00389 32 11 C 1S 0.18936 -0.33459 -0.30702 -0.34897 0.29572 33 1PX -0.08802 0.06598 0.11053 0.03677 0.10939 34 1PY -0.06200 0.08577 0.00855 0.00942 0.00977 35 1PZ 0.00441 -0.00503 -0.00518 -0.00078 -0.00390 36 12 H 1S 0.10968 0.03187 -0.17473 0.11658 -0.08744 37 13 H 1S 0.09872 0.14317 -0.06986 0.14208 0.19352 38 14 H 1S 0.06815 -0.14946 -0.09097 -0.13870 0.19961 39 15 H 1S 0.06813 -0.14942 0.09100 0.13870 0.19960 40 16 H 1S 0.06301 -0.11402 -0.13958 -0.15522 0.14340 6 7 8 9 10 O O O O O Eigenvalues -- -0.76403 -0.71672 -0.62555 -0.60208 -0.58948 1 1 C 1S -0.09107 0.23929 -0.02936 0.02949 -0.18581 2 1PX 0.10722 -0.08575 0.35347 -0.11390 0.14365 3 1PY -0.20432 -0.14428 0.14062 0.30536 0.08090 4 1PZ -0.00729 -0.00802 0.00812 0.01450 0.00196 5 2 C 1S 0.27472 -0.14260 -0.00899 -0.07150 0.17387 6 1PX -0.03772 -0.28531 -0.06570 0.28432 0.02466 7 1PY -0.20843 0.01834 0.28356 0.09769 -0.21937 8 1PZ -0.00669 -0.00242 0.00990 0.01360 -0.01621 9 3 C 1S -0.22559 -0.19680 -0.09977 0.02579 -0.21242 10 1PX -0.03467 0.16330 -0.13715 -0.16980 -0.14786 11 1PY -0.30878 0.11185 0.08389 -0.25974 0.08048 12 1PZ -0.00046 0.01404 -0.00008 -0.00077 -0.02014 13 4 C 1S -0.22557 0.19681 -0.09976 0.02581 0.21243 14 1PX -0.03468 -0.16330 -0.13714 -0.16979 0.14786 15 1PY 0.30879 0.11183 -0.08390 0.25974 0.08044 16 1PZ 0.00046 0.01405 0.00005 0.00074 -0.02016 17 5 C 1S 0.27472 0.14257 -0.00900 -0.07153 -0.17386 18 1PX -0.03771 0.28532 -0.06571 0.28431 -0.02467 19 1PY 0.20843 0.01833 -0.28358 -0.09772 -0.21934 20 1PZ 0.00674 -0.00239 -0.00998 -0.01363 -0.01630 21 6 C 1S -0.09108 -0.23927 -0.02934 0.02952 0.18580 22 1PX 0.10722 0.08574 0.35347 -0.11392 -0.14367 23 1PY 0.20431 -0.14431 -0.14061 -0.30535 0.08094 24 1PZ 0.00731 -0.00802 -0.00814 -0.01454 0.00193 25 7 H 1S 0.18713 0.16628 0.10518 0.19870 0.19280 26 8 H 1S -0.04309 0.19646 -0.26442 -0.00908 -0.20762 27 9 H 1S 0.25026 -0.07877 -0.18720 -0.08923 0.24442 28 10 C 1S 0.17173 0.25587 0.08935 0.03246 0.03325 29 1PX 0.05835 0.21569 0.25864 -0.18685 0.26404 30 1PY -0.17945 -0.06721 -0.09582 -0.28981 -0.24896 31 1PZ 0.00352 0.01437 0.01607 -0.00432 0.00900 32 11 C 1S 0.17172 -0.25585 0.08936 0.03247 -0.03326 33 1PX 0.05833 -0.21568 0.25864 -0.18689 -0.26401 34 1PY 0.17945 -0.06720 0.09580 0.28983 -0.24899 35 1PZ -0.00353 0.01438 -0.01611 0.00430 0.00903 36 12 H 1S 0.25026 0.07874 -0.18721 -0.08928 -0.24439 37 13 H 1S -0.04310 -0.19645 -0.26441 -0.00903 0.20764 38 14 H 1S 0.07734 -0.21254 0.18252 -0.18039 -0.11087 39 15 H 1S 0.07735 0.21255 0.18252 -0.18036 0.11089 40 16 H 1S 0.18712 -0.16627 0.10517 0.19872 -0.19283 11 12 13 14 15 O O O O O Eigenvalues -- -0.52470 -0.52040 -0.50379 -0.48918 -0.48374 1 1 C 1S 0.02951 -0.05113 -0.06371 -0.00007 0.01596 2 1PX 0.30951 -0.27999 0.13611 -0.00821 -0.01250 3 1PY 0.02542 -0.07315 0.01448 -0.01559 0.39519 4 1PZ 0.01557 -0.00778 0.03812 0.35408 0.01694 5 2 C 1S 0.06609 0.02585 0.07041 -0.00593 0.07017 6 1PX -0.03341 0.20803 -0.10528 -0.00904 0.19862 7 1PY 0.45358 -0.05454 -0.10887 -0.02241 -0.16543 8 1PZ 0.02777 -0.00595 0.03164 0.36148 -0.00578 9 3 C 1S 0.04401 0.05546 0.00861 -0.01178 -0.06540 10 1PX -0.17423 -0.31457 0.14894 -0.01765 -0.01613 11 1PY 0.01949 0.23724 0.04284 -0.00238 -0.17547 12 1PZ 0.00367 -0.01428 0.06170 0.40635 -0.00598 13 4 C 1S -0.04400 0.05545 -0.00859 0.01161 -0.06543 14 1PX 0.17421 -0.31457 -0.14892 0.01774 -0.01624 15 1PY 0.01946 -0.23726 0.04275 -0.00194 0.17548 16 1PZ 0.00371 0.01444 0.06167 0.40638 0.00496 17 5 C 1S -0.06609 0.02586 -0.07043 0.00604 0.07014 18 1PX 0.03341 0.20803 0.10520 0.00943 0.19865 19 1PY 0.45358 0.05451 -0.10890 -0.02203 0.16547 20 1PZ 0.02792 0.00611 0.03158 0.36151 0.00493 21 6 C 1S -0.02952 -0.05114 0.06371 0.00013 0.01597 22 1PX -0.30953 -0.27996 -0.13609 0.00829 -0.01257 23 1PY 0.02542 0.07313 0.01458 -0.01675 -0.39514 24 1PZ 0.01559 0.00788 0.03809 0.35404 -0.01786 25 7 H 1S 0.02566 0.08327 -0.30506 0.04128 -0.23263 26 8 H 1S -0.19307 0.18409 -0.13421 0.00254 -0.12275 27 9 H 1S -0.29566 0.06041 0.10609 0.00351 0.16487 28 10 C 1S 0.02286 -0.02321 0.03833 -0.00848 -0.02852 29 1PX 0.14646 0.33663 0.17059 -0.05017 0.13789 30 1PY -0.02909 -0.12044 0.45264 -0.06042 0.29314 31 1PZ 0.01528 0.01859 0.04219 0.25978 0.00042 32 11 C 1S -0.02286 -0.02319 -0.03831 0.00842 -0.02855 33 1PX -0.14644 0.33668 -0.17059 0.05042 0.13775 34 1PY -0.02907 0.12043 0.45269 -0.06110 -0.29289 35 1PZ 0.01532 -0.01855 0.04214 0.25980 -0.00106 36 12 H 1S 0.29566 0.06040 -0.10612 -0.00306 0.16485 37 13 H 1S 0.19308 0.18407 0.13423 -0.00297 -0.12269 38 14 H 1S -0.09675 0.18687 -0.24369 0.04378 0.18433 39 15 H 1S 0.09676 0.18684 0.24366 -0.04341 0.18447 40 16 H 1S -0.02564 0.08327 0.30511 -0.04183 -0.23246 16 17 18 19 20 O O O O O Eigenvalues -- -0.44511 -0.42342 -0.39623 -0.39472 -0.31582 1 1 C 1S -0.02582 0.01996 0.00159 0.00066 -0.00035 2 1PX 0.29276 0.06140 -0.00029 0.00151 0.00205 3 1PY -0.00706 0.28002 -0.02129 -0.00774 0.01617 4 1PZ -0.02347 -0.00397 0.44351 -0.26112 -0.32245 5 2 C 1S -0.02308 -0.02995 -0.00396 0.00287 -0.00113 6 1PX -0.34147 -0.11492 -0.01133 0.01631 0.00406 7 1PY -0.04857 -0.28814 -0.01160 0.04284 0.01218 8 1PZ -0.03054 -0.04552 0.22473 -0.42688 -0.36649 9 3 C 1S -0.06372 0.02312 -0.00034 -0.00264 -0.00195 10 1PX 0.29217 0.12307 0.02309 0.00648 -0.00748 11 1PY 0.01296 0.37058 -0.00178 -0.03110 -0.00274 12 1PZ -0.00291 -0.02406 -0.35980 -0.34881 0.23232 13 4 C 1S 0.06372 0.02313 0.00032 -0.00261 -0.00194 14 1PX -0.29220 0.12301 -0.02313 0.00646 -0.00750 15 1PY 0.01303 -0.37057 -0.00173 0.03111 0.00271 16 1PZ -0.00288 0.02387 -0.36014 0.34846 -0.23232 17 5 C 1S 0.02308 -0.02995 0.00394 0.00282 -0.00116 18 1PX 0.34148 -0.11486 0.01133 0.01626 0.00404 19 1PY -0.04864 0.28811 -0.01167 -0.04302 -0.01228 20 1PZ -0.03051 0.04553 0.22431 0.42708 0.36649 21 6 C 1S 0.02581 0.01996 -0.00161 0.00068 -0.00034 22 1PX -0.29277 0.06135 0.00025 0.00154 0.00204 23 1PY -0.00697 -0.28002 -0.02125 0.00770 -0.01619 24 1PZ -0.02348 0.00393 0.44326 0.26154 0.32244 25 7 H 1S 0.07463 0.16787 -0.00450 -0.00744 -0.00189 26 8 H 1S -0.23261 -0.14882 -0.00243 0.01025 0.00068 27 9 H 1S 0.02497 0.24011 -0.00129 -0.02059 0.00288 28 10 C 1S 0.03729 -0.02469 0.00350 0.00205 0.00360 29 1PX -0.30258 -0.02245 0.01685 0.01572 -0.02694 30 1PY -0.06831 -0.20377 0.00607 0.00649 0.00629 31 1PZ -0.03025 -0.02355 -0.34880 -0.35197 0.45437 32 11 C 1S -0.03728 -0.02470 -0.00349 0.00205 0.00361 33 1PX 0.30257 -0.02239 -0.01689 0.01570 -0.02698 34 1PY -0.06833 0.20375 0.00600 -0.00642 -0.00634 35 1PZ -0.03024 0.02335 -0.34916 0.35163 -0.45436 36 12 H 1S -0.02505 0.24010 0.00127 -0.02063 0.00289 37 13 H 1S 0.23265 -0.14877 0.00245 0.01024 0.00069 38 14 H 1S 0.21011 -0.11619 -0.00216 0.00402 -0.00038 39 15 H 1S -0.21011 -0.11624 0.00218 0.00404 -0.00037 40 16 H 1S -0.07464 0.16785 0.00446 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1S 0.17176 -0.11812 0.15494 -0.27781 0.21023 18 1PX 0.39273 -0.16394 0.36037 0.15801 -0.21152 19 1PY -0.15141 0.12313 -0.02818 0.28444 -0.10616 20 1PZ -0.00505 0.00585 -0.00877 0.01511 -0.00297 21 6 C 1S -0.01014 -0.18160 -0.15350 0.17653 -0.34070 22 1PX 0.12780 -0.03531 0.12024 0.35814 -0.15422 23 1PY 0.01631 0.36535 0.37386 0.11160 -0.03290 24 1PZ -0.00649 0.01732 0.01650 -0.00321 0.00018 25 7 H 1S 0.05627 -0.11056 -0.03988 -0.09019 -0.00862 26 8 H 1S 0.16766 0.07620 -0.07812 0.13136 -0.15832 27 9 H 1S 0.00600 0.03570 0.13264 -0.06760 0.06661 28 10 C 1S -0.05353 0.06408 -0.03839 -0.12354 -0.16842 29 1PX 0.15109 -0.03526 -0.01828 0.07692 0.26098 30 1PY -0.01295 -0.01938 -0.05291 -0.17229 -0.14083 31 1PZ -0.00002 0.00025 -0.00308 0.00160 0.01461 32 11 C 1S -0.05354 -0.06405 0.03836 -0.12353 0.16834 33 1PX 0.15107 0.03522 0.01830 0.07698 -0.26091 34 1PY 0.01290 -0.01939 -0.05288 0.17227 -0.14078 35 1PZ 0.00001 0.00028 -0.00307 -0.00162 0.01463 36 12 H 1S 0.00615 -0.03570 -0.13264 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13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84922 37 13 H 1S 0.00000 0.85387 38 14 H 1S 0.00000 0.00000 0.84173 39 15 H 1S 0.00000 0.00000 0.00000 0.84173 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84359 Gross orbital populations: 1 1 1 C 1S 1.10715 2 1PX 1.04553 3 1PY 0.99080 4 1PZ 0.99469 5 2 C 1S 1.11380 6 1PX 0.97903 7 1PY 1.07017 8 1PZ 1.00642 9 3 C 1S 1.08954 10 1PX 0.94789 11 1PY 0.94906 12 1PZ 0.95141 13 4 C 1S 1.08953 14 1PX 0.94789 15 1PY 0.94906 16 1PZ 0.95141 17 5 C 1S 1.11380 18 1PX 0.97903 19 1PY 1.07017 20 1PZ 1.00643 21 6 C 1S 1.10714 22 1PX 1.04553 23 1PY 0.99080 24 1PZ 0.99469 25 7 H 1S 0.84359 26 8 H 1S 0.85386 27 9 H 1S 0.84922 28 10 C 1S 1.12367 29 1PX 1.07560 30 1PY 1.11889 31 1PZ 1.04795 32 11 C 1S 1.12367 33 1PX 1.07561 34 1PY 1.11889 35 1PZ 1.04795 36 12 H 1S 0.84922 37 13 H 1S 0.85387 38 14 H 1S 0.84173 39 15 H 1S 0.84173 40 16 H 1S 0.84359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138164 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937889 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937895 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169425 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138156 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.843591 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853864 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849221 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366125 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366114 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849221 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853867 0.000000 0.000000 0.000000 14 H 0.000000 0.841731 0.000000 0.000000 15 H 0.000000 0.000000 0.841727 0.000000 16 H 0.000000 0.000000 0.000000 0.843589 Mulliken charges: 1 1 C -0.138164 2 C -0.169421 3 C 0.062111 4 C 0.062105 5 C -0.169425 6 C -0.138156 7 H 0.156409 8 H 0.146136 9 H 0.150779 10 C -0.366125 11 C -0.366114 12 H 0.150779 13 H 0.146133 14 H 0.158269 15 H 0.158273 16 H 0.156411 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007972 2 C -0.018642 3 C 0.062111 4 C 0.062105 5 C -0.018647 6 C 0.007977 10 C -0.051443 11 C -0.051434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2479 Y= -0.0001 Z= 0.0003 Tot= 0.2479 N-N= 1.866715988691D+02 E-N=-3.231402647291D+02 KE=-2.480832363036D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086380 -1.081362 2 O -1.009303 -1.000022 3 O -0.986841 -0.982647 4 O -0.899665 -0.888745 5 O -0.832840 -0.832124 6 O -0.764025 -0.752246 7 O -0.716725 -0.712577 8 O -0.625552 -0.604281 9 O -0.602079 -0.556388 10 O -0.589483 -0.589898 11 O -0.524698 -0.505985 12 O -0.520405 -0.476379 13 O -0.503786 -0.506355 14 O -0.489185 -0.472928 15 O -0.483745 -0.467974 16 O -0.445114 -0.422640 17 O -0.423415 -0.419339 18 O -0.396230 -0.399770 19 O -0.394724 -0.394827 20 O -0.315818 -0.337673 21 V -0.024915 -0.290963 22 V 0.042021 -0.252202 23 V 0.042286 -0.247919 24 V 0.098080 -0.215804 25 V 0.143745 -0.196628 26 V 0.146546 -0.192285 27 V 0.157603 -0.207683 28 V 0.171012 -0.177314 29 V 0.192534 -0.180304 30 V 0.200481 -0.188932 31 V 0.201443 -0.206497 32 V 0.214872 -0.188788 33 V 0.217918 -0.200775 34 V 0.220682 -0.217581 35 V 0.222241 -0.214219 36 V 0.225284 -0.214941 37 V 0.227144 -0.182277 38 V 0.230289 -0.198156 39 V 0.231273 -0.222027 40 V 0.242768 -0.220052 Total kinetic energy from orbitals=-2.480832363036D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C8H8|AOZ15|30-Jan-2018|0| |# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop= full||Title Card Required||0,1|C,-2.7208984756,-1.2085641837,-0.546803 1085|C,-1.6279276259,-1.5480437575,0.1630620209|C,-0.8265329827,-0.550 0825817,0.8930842841|C,-1.2276155179,0.8754186026,0.7528525082|C,-2.45 50459508,1.1554058957,-0.0126903218|C,-3.1552507653,0.1813636252,-0.62 48058514|H,0.5114152862,-1.9729310669,1.760213185|H,-3.314454098,-1.94 81820392,-1.0814910453|H,-1.2917994197,-2.5826038528,0.2318999004|C,0. 2110291696,-0.9417767476,1.6513685524|C,-0.5176318028,1.885481642,1.28 2597731|H,-2.7665571154,2.198701795,-0.0628184161|H,-4.0592509962,0.39 10171581,-1.1940329296|H,0.3936689638,1.7466223997,1.8450846218|H,0.83 01879873,-0.2614228174,2.2170426484|H,-0.7991296566,2.9232999286,1.187 5612207||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872915|RMSD=8.211e-0 09|RMSF=1.445e-005|Dipole=-0.0755659,-0.0267673,-0.055557|PG=C01 [X(C8 H8)]||@ ... THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 30 09:17:39 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Diels_Alder\Reactants\aoz15_ex_3_o_xylylene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7208984756,-1.2085641837,-0.5468031085 C,0,-1.6279276259,-1.5480437575,0.1630620209 C,0,-0.8265329827,-0.5500825817,0.8930842841 C,0,-1.2276155179,0.8754186026,0.7528525082 C,0,-2.4550459508,1.1554058957,-0.0126903218 C,0,-3.1552507653,0.1813636252,-0.6248058514 H,0,0.5114152862,-1.9729310669,1.760213185 H,0,-3.314454098,-1.9481820392,-1.0814910453 H,0,-1.2917994197,-2.5826038528,0.2318999004 C,0,0.2110291696,-0.9417767476,1.6513685524 C,0,-0.5176318028,1.885481642,1.282597731 H,0,-2.7665571154,2.198701795,-0.0628184161 H,0,-4.0592509962,0.3910171581,-1.1940329296 H,0,0.3936689638,1.7466223997,1.8450846218 H,0,0.8301879873,-0.2614228174,2.2170426484 H,0,-0.7991296566,2.9232999286,1.1875612207 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4583 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4735 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4875 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3435 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3435 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3467 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.0799 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0799 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6751 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.0115 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.3134 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1283 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.5215 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.3494 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1106 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1464 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.7418 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1104 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7404 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.148 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.129 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.3506 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.5197 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6755 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.3124 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 122.0121 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.3872 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 123.6937 calculate D2E/DX2 analytically ! ! A21 A(7,10,15) 112.9189 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.6886 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 123.3857 calculate D2E/DX2 analytically ! ! A24 A(14,11,16) 112.9256 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2518 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9099 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.6937 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0356 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4636 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -178.5822 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -178.5884 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 1.3658 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -3.4534 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 176.1548 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 176.8718 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -3.52 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 4.8787 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.711 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -174.7185 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 5.6919 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 0.4424 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -179.4108 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -179.9722 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,15) 0.1745 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -3.4587 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 176.845 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 176.1422 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -3.5541 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 0.1675 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -179.978 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,14) -179.4102 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,16) 0.4443 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.2573 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) -179.6947 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) 179.9381 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) -0.014 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720898 -1.208564 -0.546803 2 6 0 -1.627928 -1.548044 0.163062 3 6 0 -0.826533 -0.550083 0.893084 4 6 0 -1.227616 0.875419 0.752853 5 6 0 -2.455046 1.155406 -0.012690 6 6 0 -3.155251 0.181364 -0.624806 7 1 0 0.511415 -1.972931 1.760213 8 1 0 -3.314454 -1.948182 -1.081491 9 1 0 -1.291799 -2.582604 0.231900 10 6 0 0.211029 -0.941777 1.651369 11 6 0 -0.517632 1.885482 1.282598 12 1 0 -2.766557 2.198702 -0.062818 13 1 0 -4.059251 0.391017 -1.194033 14 1 0 0.393669 1.746622 1.845085 15 1 0 0.830188 -0.261423 2.217043 16 1 0 -0.799130 2.923300 1.187561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 2.468905 1.473463 0.000000 4 C 2.874367 2.526118 1.487476 0.000000 5 C 2.438095 2.832605 2.526098 1.473443 0.000000 6 C 1.458302 2.438094 2.874357 2.468893 1.346748 7 H 4.044061 2.703370 2.136941 3.485986 4.661499 8 H 1.088685 2.133868 3.470358 3.961367 3.393107 9 H 2.129950 1.089970 2.187414 3.497632 3.922459 10 C 3.674144 2.442208 1.343486 2.485805 3.778257 11 C 4.215947 3.778255 2.485782 1.343478 2.442203 12 H 3.441771 3.922448 3.497608 2.187405 1.089963 13 H 2.183748 3.393081 3.961337 3.470327 2.133854 14 H 4.914752 4.215552 2.769486 2.140217 3.451962 15 H 4.598493 3.452037 2.140307 2.769624 4.215670 16 H 4.875809 4.661482 3.485951 2.136911 2.703352 6 7 8 9 10 6 C 0.000000 7 H 4.875832 0.000000 8 H 2.183775 4.765834 0.000000 9 H 3.441789 2.441112 2.493716 0.000000 10 C 4.215952 1.079518 4.572790 2.639261 0.000000 11 C 3.674131 4.021741 5.301708 4.654792 2.942844 12 H 2.129922 5.609908 4.305175 5.012250 4.654789 13 H 1.088665 5.933533 2.457487 4.305171 5.301692 14 H 4.598394 3.722384 5.997216 4.917862 2.701550 15 H 4.914864 1.799880 5.559095 3.719073 1.079920 16 H 4.044032 5.100837 5.933531 5.609901 4.021735 11 12 13 14 15 11 C 0.000000 12 H 2.639302 0.000000 13 H 4.572766 2.493678 0.000000 14 H 1.079881 3.719072 5.558992 0.000000 15 H 2.701667 4.917983 5.997310 2.088336 0.000000 16 H 1.079509 2.441160 4.765799 1.799910 3.722495 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848071 -0.728445 -0.032598 2 6 0 -0.689854 -1.415484 -0.048430 3 6 0 0.620517 -0.743709 0.003908 4 6 0 0.620492 0.743747 -0.003840 5 6 0 -0.689888 1.415464 0.048471 6 6 0 -1.848086 0.728403 0.032510 7 1 0 1.761353 -2.549451 0.069526 8 1 0 -2.815305 -1.226993 -0.066420 9 1 0 -0.673762 -2.504322 -0.095423 10 6 0 1.749167 -1.470018 0.063736 11 6 0 1.749123 1.470061 -0.063793 12 1 0 -0.673853 2.504275 0.095922 13 1 0 -2.815320 1.226906 0.066328 14 1 0 2.737555 1.037989 -0.113363 15 1 0 2.737669 -1.038008 0.113313 16 1 0 1.761265 2.549486 -0.069674 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2158846 2.3559153 1.3615454 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.492348974183 -1.376562191666 -0.061600972183 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.303635063717 -2.674876499222 -0.091519653099 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 1.172607035858 -1.405406282106 0.007385140435 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 1.172559765755 1.405478444814 -0.007256025987 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 -1.303698642673 2.674838980328 0.091597287207 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.492375986296 1.376481883647 0.061435105549 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.328474122952 -4.817764090741 0.131384276039 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 -5.320155405777 -2.318680173553 -0.125514821238 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 -1.273224799946 -4.732482091114 -0.180322610737 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 3.305446440862 -2.777930822604 0.120443955004 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 3.305362863764 2.778013491270 -0.120550574994 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -1.273397247074 4.732393854250 0.181265560199 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -5.320183130855 2.318516367481 0.125342643778 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 5.173229489619 1.961515028303 -0.214225292036 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 H15 Shell 15 S 6 bf 39 - 39 5.173444711434 -1.961551542244 0.214129969093 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 3.328307623419 4.817830620861 -0.131665296694 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6715988691 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Diels_Alder\Reactants\aoz15_ex_3_o_xylylene.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=898175. 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) = 0.872914645300E-01 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.74D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.27D-02 Max=4.98D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.16D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.84D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.74D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.72D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.98D-06 Max=2.04D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 39 RMS=4.98D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.90D-08 Max=2.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.76D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08638 -1.00930 -0.98684 -0.89966 -0.83284 Alpha occ. eigenvalues -- -0.76403 -0.71672 -0.62555 -0.60208 -0.58948 Alpha occ. eigenvalues -- -0.52470 -0.52040 -0.50379 -0.48918 -0.48374 Alpha occ. eigenvalues -- -0.44511 -0.42342 -0.39623 -0.39472 -0.31582 Alpha virt. eigenvalues -- -0.02491 0.04202 0.04229 0.09808 0.14374 Alpha virt. eigenvalues -- 0.14655 0.15760 0.17101 0.19253 0.20048 Alpha virt. eigenvalues -- 0.20144 0.21487 0.21792 0.22068 0.22224 Alpha virt. eigenvalues -- 0.22528 0.22714 0.23029 0.23127 0.24277 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08638 -1.00930 -0.98684 -0.89966 -0.83284 1 1 C 1S 0.33432 0.36959 0.17348 -0.28901 0.28445 2 1PX 0.11565 0.02832 0.08440 -0.07222 -0.19085 3 1PY 0.04666 0.06052 -0.11960 0.18949 0.12393 4 1PZ 0.00313 0.00293 -0.00306 0.00790 0.00439 5 2 C 1S 0.35014 0.13717 0.37804 -0.28311 -0.21162 6 1PX 0.00339 -0.17979 0.03899 0.19257 -0.15735 7 1PY 0.11791 0.05525 0.00094 -0.01411 -0.01188 8 1PZ 0.00540 -0.00045 0.00319 0.00416 -0.00092 9 3 C 1S 0.39198 -0.30100 0.30437 0.14464 -0.16578 10 1PX -0.05133 -0.18255 -0.00275 0.16515 0.24520 11 1PY 0.04436 -0.01654 -0.20399 -0.09591 -0.06985 12 1PZ -0.00055 -0.00490 0.00179 0.01121 0.00893 13 4 C 1S 0.39201 -0.30107 -0.30427 -0.14460 -0.16580 14 1PX -0.05133 -0.18257 0.00279 -0.16514 0.24520 15 1PY -0.04434 0.01649 -0.20400 -0.09592 0.06984 16 1PZ 0.00054 0.00491 0.00179 0.01122 -0.00894 17 5 C 1S 0.35017 0.13712 -0.37804 0.28311 -0.21162 18 1PX 0.00340 -0.17982 -0.03895 -0.19254 -0.15738 19 1PY -0.11791 -0.05525 0.00093 -0.01410 0.01188 20 1PZ -0.00539 0.00045 0.00317 0.00417 0.00089 21 6 C 1S 0.33433 0.36958 -0.17352 0.28895 0.28448 22 1PX 0.11566 0.02831 -0.08439 0.07222 -0.19085 23 1PY -0.04665 -0.06052 -0.11959 0.18951 -0.12391 24 1PZ -0.00312 -0.00292 -0.00307 0.00792 -0.00441 25 7 H 1S 0.06300 -0.11398 0.13961 0.15523 0.14341 26 8 H 1S 0.09871 0.14317 0.06984 -0.14210 0.19350 27 9 H 1S 0.10967 0.03189 0.17473 -0.11657 -0.08744 28 10 C 1S 0.18933 -0.33450 0.30711 0.34899 0.29572 29 1PX -0.08801 0.06596 -0.11055 -0.03679 0.10938 30 1PY 0.06199 -0.08577 0.00858 0.00942 -0.00977 31 1PZ -0.00441 0.00502 -0.00517 -0.00078 0.00389 32 11 C 1S 0.18936 -0.33459 -0.30702 -0.34897 0.29572 33 1PX -0.08802 0.06598 0.11053 0.03677 0.10939 34 1PY -0.06200 0.08577 0.00855 0.00942 0.00977 35 1PZ 0.00441 -0.00503 -0.00518 -0.00078 -0.00390 36 12 H 1S 0.10968 0.03187 -0.17473 0.11658 -0.08744 37 13 H 1S 0.09872 0.14317 -0.06986 0.14208 0.19352 38 14 H 1S 0.06815 -0.14946 -0.09097 -0.13870 0.19961 39 15 H 1S 0.06813 -0.14942 0.09100 0.13870 0.19960 40 16 H 1S 0.06301 -0.11402 -0.13958 -0.15522 0.14340 6 7 8 9 10 O O O O O Eigenvalues -- -0.76403 -0.71672 -0.62555 -0.60208 -0.58948 1 1 C 1S -0.09107 0.23929 -0.02936 0.02949 -0.18581 2 1PX 0.10722 -0.08575 0.35347 -0.11390 0.14365 3 1PY -0.20432 -0.14428 0.14062 0.30536 0.08090 4 1PZ -0.00729 -0.00802 0.00812 0.01450 0.00196 5 2 C 1S 0.27472 -0.14260 -0.00899 -0.07150 0.17387 6 1PX -0.03772 -0.28531 -0.06570 0.28432 0.02466 7 1PY -0.20843 0.01834 0.28356 0.09769 -0.21937 8 1PZ -0.00669 -0.00242 0.00990 0.01360 -0.01621 9 3 C 1S -0.22559 -0.19680 -0.09977 0.02579 -0.21242 10 1PX -0.03467 0.16330 -0.13715 -0.16980 -0.14786 11 1PY -0.30878 0.11185 0.08389 -0.25974 0.08048 12 1PZ -0.00046 0.01404 -0.00008 -0.00077 -0.02014 13 4 C 1S -0.22557 0.19681 -0.09976 0.02581 0.21243 14 1PX -0.03468 -0.16330 -0.13714 -0.16979 0.14786 15 1PY 0.30879 0.11183 -0.08390 0.25974 0.08044 16 1PZ 0.00046 0.01405 0.00005 0.00074 -0.02016 17 5 C 1S 0.27472 0.14257 -0.00900 -0.07153 -0.17386 18 1PX -0.03771 0.28532 -0.06571 0.28431 -0.02467 19 1PY 0.20843 0.01833 -0.28358 -0.09772 -0.21934 20 1PZ 0.00674 -0.00239 -0.00998 -0.01363 -0.01630 21 6 C 1S -0.09108 -0.23927 -0.02934 0.02952 0.18580 22 1PX 0.10722 0.08574 0.35347 -0.11392 -0.14367 23 1PY 0.20431 -0.14431 -0.14061 -0.30535 0.08094 24 1PZ 0.00731 -0.00802 -0.00814 -0.01454 0.00193 25 7 H 1S 0.18713 0.16628 0.10518 0.19870 0.19280 26 8 H 1S -0.04309 0.19646 -0.26442 -0.00908 -0.20762 27 9 H 1S 0.25026 -0.07877 -0.18720 -0.08923 0.24442 28 10 C 1S 0.17173 0.25587 0.08935 0.03246 0.03325 29 1PX 0.05835 0.21569 0.25864 -0.18685 0.26404 30 1PY -0.17945 -0.06721 -0.09582 -0.28981 -0.24896 31 1PZ 0.00352 0.01437 0.01607 -0.00432 0.00900 32 11 C 1S 0.17172 -0.25585 0.08936 0.03247 -0.03326 33 1PX 0.05833 -0.21568 0.25864 -0.18689 -0.26401 34 1PY 0.17945 -0.06720 0.09580 0.28983 -0.24899 35 1PZ -0.00353 0.01438 -0.01611 0.00430 0.00903 36 12 H 1S 0.25026 0.07874 -0.18721 -0.08928 -0.24439 37 13 H 1S -0.04310 -0.19645 -0.26441 -0.00903 0.20764 38 14 H 1S 0.07734 -0.21254 0.18252 -0.18039 -0.11087 39 15 H 1S 0.07735 0.21255 0.18252 -0.18036 0.11089 40 16 H 1S 0.18712 -0.16627 0.10517 0.19872 -0.19283 11 12 13 14 15 O O O O O Eigenvalues -- -0.52470 -0.52040 -0.50379 -0.48918 -0.48374 1 1 C 1S 0.02951 -0.05113 -0.06371 -0.00007 0.01596 2 1PX 0.30951 -0.27999 0.13611 -0.00821 -0.01250 3 1PY 0.02542 -0.07315 0.01448 -0.01559 0.39519 4 1PZ 0.01557 -0.00778 0.03812 0.35408 0.01694 5 2 C 1S 0.06609 0.02585 0.07041 -0.00593 0.07017 6 1PX -0.03341 0.20803 -0.10528 -0.00904 0.19862 7 1PY 0.45358 -0.05454 -0.10887 -0.02241 -0.16543 8 1PZ 0.02777 -0.00595 0.03164 0.36148 -0.00578 9 3 C 1S 0.04401 0.05546 0.00861 -0.01178 -0.06540 10 1PX -0.17423 -0.31457 0.14894 -0.01765 -0.01613 11 1PY 0.01949 0.23724 0.04284 -0.00238 -0.17547 12 1PZ 0.00367 -0.01428 0.06170 0.40635 -0.00598 13 4 C 1S -0.04400 0.05545 -0.00859 0.01161 -0.06543 14 1PX 0.17421 -0.31457 -0.14892 0.01774 -0.01624 15 1PY 0.01946 -0.23726 0.04275 -0.00194 0.17548 16 1PZ 0.00371 0.01444 0.06167 0.40638 0.00496 17 5 C 1S -0.06609 0.02586 -0.07043 0.00604 0.07014 18 1PX 0.03341 0.20803 0.10520 0.00943 0.19865 19 1PY 0.45358 0.05451 -0.10890 -0.02203 0.16547 20 1PZ 0.02792 0.00611 0.03158 0.36151 0.00493 21 6 C 1S -0.02952 -0.05114 0.06371 0.00013 0.01597 22 1PX -0.30953 -0.27996 -0.13609 0.00829 -0.01257 23 1PY 0.02542 0.07313 0.01458 -0.01675 -0.39514 24 1PZ 0.01559 0.00788 0.03809 0.35404 -0.01786 25 7 H 1S 0.02566 0.08327 -0.30506 0.04128 -0.23263 26 8 H 1S -0.19307 0.18409 -0.13421 0.00254 -0.12275 27 9 H 1S -0.29566 0.06041 0.10609 0.00351 0.16487 28 10 C 1S 0.02286 -0.02321 0.03833 -0.00848 -0.02852 29 1PX 0.14646 0.33663 0.17059 -0.05017 0.13789 30 1PY -0.02909 -0.12044 0.45264 -0.06042 0.29314 31 1PZ 0.01528 0.01859 0.04219 0.25978 0.00042 32 11 C 1S -0.02286 -0.02319 -0.03831 0.00842 -0.02855 33 1PX -0.14644 0.33668 -0.17059 0.05042 0.13775 34 1PY -0.02907 0.12043 0.45269 -0.06110 -0.29289 35 1PZ 0.01532 -0.01855 0.04214 0.25980 -0.00106 36 12 H 1S 0.29566 0.06040 -0.10612 -0.00306 0.16485 37 13 H 1S 0.19308 0.18407 0.13423 -0.00297 -0.12269 38 14 H 1S -0.09675 0.18687 -0.24369 0.04378 0.18433 39 15 H 1S 0.09676 0.18684 0.24366 -0.04341 0.18447 40 16 H 1S -0.02564 0.08327 0.30511 -0.04183 -0.23246 16 17 18 19 20 O O O O O Eigenvalues -- -0.44511 -0.42342 -0.39623 -0.39472 -0.31582 1 1 C 1S -0.02582 0.01996 0.00159 0.00066 -0.00035 2 1PX 0.29276 0.06140 -0.00029 0.00151 0.00205 3 1PY -0.00706 0.28002 -0.02129 -0.00774 0.01617 4 1PZ -0.02347 -0.00397 0.44351 -0.26112 -0.32245 5 2 C 1S -0.02308 -0.02995 -0.00396 0.00287 -0.00113 6 1PX -0.34147 -0.11492 -0.01133 0.01631 0.00406 7 1PY -0.04857 -0.28814 -0.01160 0.04284 0.01218 8 1PZ -0.03054 -0.04552 0.22473 -0.42688 -0.36649 9 3 C 1S -0.06372 0.02312 -0.00034 -0.00264 -0.00195 10 1PX 0.29217 0.12307 0.02309 0.00648 -0.00748 11 1PY 0.01296 0.37058 -0.00178 -0.03110 -0.00274 12 1PZ -0.00291 -0.02406 -0.35980 -0.34881 0.23232 13 4 C 1S 0.06372 0.02313 0.00032 -0.00261 -0.00194 14 1PX -0.29220 0.12301 -0.02313 0.00646 -0.00750 15 1PY 0.01303 -0.37057 -0.00173 0.03111 0.00271 16 1PZ -0.00288 0.02387 -0.36014 0.34846 -0.23232 17 5 C 1S 0.02308 -0.02995 0.00394 0.00282 -0.00116 18 1PX 0.34148 -0.11486 0.01133 0.01626 0.00404 19 1PY -0.04864 0.28811 -0.01167 -0.04302 -0.01228 20 1PZ -0.03051 0.04553 0.22431 0.42708 0.36649 21 6 C 1S 0.02581 0.01996 -0.00161 0.00068 -0.00034 22 1PX -0.29277 0.06135 0.00025 0.00154 0.00204 23 1PY -0.00697 -0.28002 -0.02125 0.00770 -0.01619 24 1PZ -0.02348 0.00393 0.44326 0.26154 0.32244 25 7 H 1S 0.07463 0.16787 -0.00450 -0.00744 -0.00189 26 8 H 1S -0.23261 -0.14882 -0.00243 0.01025 0.00068 27 9 H 1S 0.02497 0.24011 -0.00129 -0.02059 0.00288 28 10 C 1S 0.03729 -0.02469 0.00350 0.00205 0.00360 29 1PX -0.30258 -0.02245 0.01685 0.01572 -0.02694 30 1PY -0.06831 -0.20377 0.00607 0.00649 0.00629 31 1PZ -0.03025 -0.02355 -0.34880 -0.35197 0.45437 32 11 C 1S -0.03728 -0.02470 -0.00349 0.00205 0.00361 33 1PX 0.30257 -0.02239 -0.01689 0.01570 -0.02698 34 1PY -0.06833 0.20375 0.00600 -0.00642 -0.00634 35 1PZ -0.03024 0.02335 -0.34916 0.35163 -0.45436 36 12 H 1S -0.02505 0.24010 0.00127 -0.02063 0.00289 37 13 H 1S 0.23265 -0.14877 0.00245 0.01024 0.00069 38 14 H 1S 0.21011 -0.11619 -0.00216 0.00402 -0.00038 39 15 H 1S -0.21011 -0.11624 0.00218 0.00404 -0.00037 40 16 H 1S -0.07464 0.16785 0.00446 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1S 0.17176 -0.11812 0.15494 -0.27781 0.21023 18 1PX 0.39273 -0.16394 0.36037 0.15801 -0.21152 19 1PY -0.15141 0.12313 -0.02818 0.28444 -0.10616 20 1PZ -0.00505 0.00585 -0.00877 0.01511 -0.00297 21 6 C 1S -0.01014 -0.18160 -0.15350 0.17653 -0.34070 22 1PX 0.12780 -0.03531 0.12024 0.35814 -0.15422 23 1PY 0.01630 0.36535 0.37386 0.11160 -0.03290 24 1PZ -0.00649 0.01732 0.01650 -0.00321 0.00018 25 7 H 1S 0.05627 -0.11056 -0.03988 -0.09019 -0.00862 26 8 H 1S 0.16766 0.07620 -0.07812 0.13136 -0.15832 27 9 H 1S 0.00600 0.03570 0.13264 -0.06760 0.06661 28 10 C 1S -0.05353 0.06408 -0.03839 -0.12354 -0.16842 29 1PX 0.15109 -0.03526 -0.01828 0.07692 0.26098 30 1PY -0.01295 -0.01938 -0.05291 -0.17229 -0.14083 31 1PZ -0.00002 0.00025 -0.00308 0.00160 0.01461 32 11 C 1S -0.05354 -0.06405 0.03836 -0.12353 0.16834 33 1PX 0.15107 0.03522 0.01830 0.07698 -0.26091 34 1PY 0.01290 -0.01939 -0.05288 0.17227 -0.14078 35 1PZ 0.00001 0.00028 -0.00307 -0.00162 0.01463 36 12 H 1S 0.00615 -0.03570 -0.13264 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13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84922 37 13 H 1S 0.00000 0.85387 38 14 H 1S 0.00000 0.00000 0.84173 39 15 H 1S 0.00000 0.00000 0.00000 0.84173 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84359 Gross orbital populations: 1 1 1 C 1S 1.10715 2 1PX 1.04553 3 1PY 0.99080 4 1PZ 0.99469 5 2 C 1S 1.11380 6 1PX 0.97903 7 1PY 1.07017 8 1PZ 1.00642 9 3 C 1S 1.08954 10 1PX 0.94789 11 1PY 0.94906 12 1PZ 0.95141 13 4 C 1S 1.08953 14 1PX 0.94789 15 1PY 0.94906 16 1PZ 0.95141 17 5 C 1S 1.11380 18 1PX 0.97903 19 1PY 1.07017 20 1PZ 1.00643 21 6 C 1S 1.10714 22 1PX 1.04553 23 1PY 0.99080 24 1PZ 0.99469 25 7 H 1S 0.84359 26 8 H 1S 0.85386 27 9 H 1S 0.84922 28 10 C 1S 1.12367 29 1PX 1.07560 30 1PY 1.11889 31 1PZ 1.04795 32 11 C 1S 1.12367 33 1PX 1.07561 34 1PY 1.11889 35 1PZ 1.04795 36 12 H 1S 0.84922 37 13 H 1S 0.85387 38 14 H 1S 0.84173 39 15 H 1S 0.84173 40 16 H 1S 0.84359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138164 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937889 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937894 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169425 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138156 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.843591 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853864 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849221 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366125 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366114 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849221 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853867 0.000000 0.000000 0.000000 14 H 0.000000 0.841731 0.000000 0.000000 15 H 0.000000 0.000000 0.841727 0.000000 16 H 0.000000 0.000000 0.000000 0.843589 Mulliken charges: 1 1 C -0.138164 2 C -0.169421 3 C 0.062111 4 C 0.062106 5 C -0.169425 6 C -0.138156 7 H 0.156409 8 H 0.146136 9 H 0.150779 10 C -0.366125 11 C -0.366114 12 H 0.150779 13 H 0.146133 14 H 0.158269 15 H 0.158273 16 H 0.156411 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007972 2 C -0.018642 3 C 0.062111 4 C 0.062106 5 C -0.018647 6 C 0.007977 10 C -0.051443 11 C -0.051434 APT charges: 1 1 C -0.153331 2 C -0.193563 3 C 0.072299 4 C 0.072296 5 C -0.193577 6 C -0.153309 7 H 0.221065 8 H 0.178325 9 H 0.172967 10 C -0.463560 11 C -0.463548 12 H 0.172968 13 H 0.178322 14 H 0.165759 15 H 0.165770 16 H 0.221068 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024994 2 C -0.020596 3 C 0.072299 4 C 0.072296 5 C -0.020609 6 C 0.025013 10 C -0.076725 11 C -0.076721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2479 Y= -0.0001 Z= 0.0003 Tot= 0.2479 N-N= 1.866715988691D+02 E-N=-3.231402647287D+02 KE=-2.480832363064D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086380 -1.081362 2 O -1.009303 -1.000022 3 O -0.986841 -0.982647 4 O -0.899665 -0.888745 5 O -0.832840 -0.832124 6 O -0.764025 -0.752246 7 O -0.716725 -0.712577 8 O -0.625552 -0.604281 9 O -0.602079 -0.556388 10 O -0.589483 -0.589898 11 O -0.524698 -0.505985 12 O -0.520405 -0.476379 13 O -0.503786 -0.506355 14 O -0.489185 -0.472928 15 O -0.483745 -0.467974 16 O -0.445114 -0.422640 17 O -0.423415 -0.419339 18 O -0.396230 -0.399770 19 O -0.394724 -0.394827 20 O -0.315818 -0.337673 21 V -0.024915 -0.290963 22 V 0.042021 -0.252202 23 V 0.042286 -0.247919 24 V 0.098080 -0.215804 25 V 0.143745 -0.196628 26 V 0.146546 -0.192285 27 V 0.157603 -0.207683 28 V 0.171012 -0.177314 29 V 0.192534 -0.180304 30 V 0.200481 -0.188932 31 V 0.201443 -0.206497 32 V 0.214872 -0.188788 33 V 0.217918 -0.200775 34 V 0.220682 -0.217581 35 V 0.222241 -0.214219 36 V 0.225284 -0.214941 37 V 0.227144 -0.182277 38 V 0.230289 -0.198156 39 V 0.231273 -0.222027 40 V 0.242768 -0.220052 Total kinetic energy from orbitals=-2.480832363064D+01 Exact polarizability: 107.225 0.000 101.714 -0.001 -1.223 13.262 Approx polarizability: 84.661 0.000 65.347 0.000 -0.380 8.573 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.9370 -1.3552 -0.7683 0.0152 0.1172 0.2227 Low frequencies --- 14.6983 194.2777 336.6062 Diagonal vibrational polarizability: 2.8305049 2.6685382 10.7894616 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 -- 14.6893 194.2777 336.6062 Red. masses -- 3.1295 3.1777 2.5197 Frc consts -- 0.0004 0.0707 0.1682 IR Inten -- 0.0010 0.8190 0.0654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.12 0.00 0.01 -0.16 -0.02 0.00 -0.01 2 6 -0.01 -0.01 0.18 0.00 0.00 0.18 -0.03 -0.03 0.00 3 6 0.00 0.00 -0.01 0.00 -0.01 0.15 -0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 -0.01 0.15 -0.06 0.00 0.00 5 6 -0.01 0.01 -0.18 0.00 0.00 0.18 -0.03 0.03 0.00 6 6 -0.01 0.00 -0.12 0.00 0.01 -0.16 -0.02 0.00 0.01 7 1 0.01 0.00 -0.25 0.03 0.00 -0.22 0.36 0.24 0.00 8 1 -0.01 -0.01 0.24 0.01 0.02 -0.34 -0.03 0.01 -0.03 9 1 -0.01 -0.01 0.35 -0.01 -0.01 0.40 -0.02 -0.03 -0.01 10 6 0.01 0.00 -0.23 0.02 0.00 -0.13 0.09 0.23 0.00 11 6 0.01 0.00 0.23 -0.02 0.00 -0.13 0.09 -0.23 0.00 12 1 -0.01 0.01 -0.35 0.01 -0.01 0.40 -0.02 0.03 0.01 13 1 -0.01 0.01 -0.24 -0.01 0.02 -0.34 -0.03 -0.01 0.03 14 1 0.02 0.01 0.40 -0.02 0.00 -0.28 -0.01 -0.49 0.01 15 1 0.02 -0.01 -0.40 0.02 0.00 -0.28 -0.01 0.49 -0.01 16 1 0.01 0.00 0.25 -0.03 0.00 -0.22 0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.4440 408.1030 420.2721 Red. masses -- 2.0946 2.2996 2.9411 Frc consts -- 0.1843 0.2257 0.3061 IR Inten -- 0.0031 8.5936 2.5471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.17 0.02 -0.01 0.04 0.00 -0.12 -0.01 2 6 0.00 0.00 -0.09 0.04 0.03 -0.11 0.06 0.02 0.03 3 6 0.00 0.00 -0.10 0.02 0.03 0.19 -0.03 0.18 -0.04 4 6 0.00 0.00 0.10 -0.02 0.03 0.19 0.03 0.18 -0.04 5 6 0.00 0.00 0.09 -0.04 0.03 -0.11 -0.06 0.02 0.03 6 6 0.00 0.01 -0.17 -0.02 -0.01 0.04 0.00 -0.12 -0.01 7 1 0.02 0.01 -0.13 -0.07 -0.04 -0.46 -0.46 -0.04 0.07 8 1 0.00 -0.03 0.58 0.04 -0.04 -0.02 0.03 -0.18 0.00 9 1 0.00 0.00 -0.10 0.06 0.04 -0.43 0.21 0.01 0.13 10 6 0.00 0.01 0.03 -0.01 -0.03 -0.06 -0.17 -0.03 0.00 11 6 0.00 -0.01 -0.03 0.01 -0.03 -0.06 0.17 -0.03 0.00 12 1 0.00 0.00 0.10 -0.06 0.04 -0.43 -0.21 0.01 0.13 13 1 0.00 0.03 -0.58 -0.04 -0.04 -0.02 -0.03 -0.18 0.00 14 1 -0.02 -0.02 -0.30 -0.01 -0.11 0.12 0.06 -0.30 -0.04 15 1 -0.02 0.02 0.30 0.01 -0.11 0.12 -0.06 -0.30 -0.04 16 1 0.02 -0.01 0.13 0.07 -0.04 -0.46 0.46 -0.04 0.07 7 8 9 A A A Frequencies -- 475.9607 553.4022 576.3441 Red. masses -- 4.5625 6.5686 1.0735 Frc consts -- 0.6090 1.1852 0.2101 IR Inten -- 0.7145 0.8426 12.2912 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.11 0.00 -0.28 0.02 0.01 0.00 0.00 0.01 2 6 0.17 0.11 0.02 -0.05 0.35 -0.01 0.00 0.00 -0.02 3 6 0.19 -0.01 -0.06 0.16 0.02 0.01 0.00 0.00 0.05 4 6 -0.19 -0.01 -0.06 0.16 -0.02 -0.01 0.00 0.00 0.05 5 6 -0.17 0.11 0.02 -0.05 -0.35 0.01 0.00 0.00 -0.02 6 6 -0.17 0.11 0.00 -0.28 -0.02 -0.01 0.00 0.00 0.01 7 1 -0.13 -0.18 0.14 0.15 -0.02 0.10 -0.02 0.00 0.43 8 1 0.23 -0.04 0.01 -0.15 -0.20 0.03 0.00 0.00 -0.11 9 1 0.08 0.10 0.11 -0.03 0.33 -0.07 0.01 0.01 -0.25 10 6 0.11 -0.17 0.02 0.16 -0.02 0.01 0.00 0.00 -0.01 11 6 -0.11 -0.17 0.02 0.16 0.02 -0.01 0.00 0.00 -0.01 12 1 -0.08 0.10 0.11 -0.03 -0.33 0.07 -0.01 0.01 -0.25 13 1 -0.23 -0.04 0.01 -0.15 0.20 -0.03 0.00 0.00 -0.11 14 1 -0.20 -0.39 -0.03 0.17 0.02 0.09 -0.03 0.00 -0.48 15 1 0.20 -0.39 -0.03 0.17 -0.02 -0.08 0.03 0.00 -0.48 16 1 0.13 -0.18 0.14 0.15 0.02 -0.10 0.02 0.00 0.43 10 11 12 A A A Frequencies -- 595.2760 707.5526 805.0080 Red. masses -- 1.1262 2.6690 1.2928 Frc consts -- 0.2351 0.7872 0.4936 IR Inten -- 0.0464 0.0524 71.1529 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.04 0.00 0.00 0.07 0.03 0.01 0.05 2 6 0.00 -0.01 -0.05 0.00 0.00 -0.02 0.00 -0.02 0.07 3 6 -0.01 0.00 0.03 -0.01 0.00 0.26 -0.01 0.00 -0.06 4 6 -0.01 0.00 -0.03 -0.01 0.00 -0.26 0.01 0.00 -0.06 5 6 0.00 0.01 0.05 0.00 0.00 0.02 0.00 -0.02 0.07 6 6 0.01 0.00 -0.04 0.00 0.00 -0.07 -0.03 0.01 0.05 7 1 -0.03 0.00 0.45 0.01 0.00 -0.43 -0.01 0.01 -0.06 8 1 0.00 0.00 0.12 0.00 0.00 0.06 0.03 0.03 -0.59 9 1 0.01 0.00 -0.20 0.02 0.02 -0.48 0.00 0.00 -0.32 10 6 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 0.01 0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.03 0.01 0.01 0.00 12 1 0.01 0.00 0.20 0.02 -0.02 0.48 0.00 0.00 -0.32 13 1 0.00 0.00 -0.12 0.00 0.00 -0.06 -0.03 0.03 -0.59 14 1 0.02 0.00 0.48 0.00 0.01 -0.08 0.02 0.01 0.16 15 1 0.02 0.00 -0.48 0.00 -0.01 0.08 -0.02 0.01 0.16 16 1 -0.03 0.00 -0.45 0.01 0.00 0.43 0.01 0.01 -0.06 13 14 15 A A A Frequencies -- 818.0609 836.8718 895.6904 Red. masses -- 5.3958 3.4442 1.5251 Frc consts -- 2.1275 1.4212 0.7209 IR Inten -- 3.7628 0.7329 0.0350 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.16 -0.01 0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 -0.21 -0.03 0.12 0.16 0.01 0.00 0.00 -0.10 3 6 -0.13 -0.01 0.03 -0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 -0.01 0.03 -0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 -0.21 -0.03 0.12 -0.16 -0.01 0.00 0.00 0.10 6 6 -0.29 0.16 -0.01 0.06 -0.02 0.00 0.00 0.00 0.08 7 1 -0.01 0.06 0.01 -0.49 0.13 -0.02 0.02 0.00 -0.06 8 1 0.31 0.04 0.21 0.14 -0.11 0.01 -0.01 -0.02 0.39 9 1 -0.09 -0.20 0.11 0.26 0.15 0.04 -0.01 -0.02 0.56 10 6 -0.14 0.05 -0.01 -0.12 0.15 -0.01 0.00 0.00 0.00 11 6 0.14 0.05 -0.01 -0.12 -0.15 0.01 0.00 0.00 0.00 12 1 0.09 -0.20 0.11 0.26 -0.15 -0.04 -0.01 0.02 -0.56 13 1 -0.31 0.04 0.21 0.14 0.11 -0.01 -0.01 0.02 -0.39 14 1 0.20 0.21 -0.09 -0.03 0.11 0.01 0.00 -0.01 0.10 15 1 -0.20 0.21 -0.09 -0.03 -0.11 -0.01 0.00 0.01 -0.10 16 1 0.01 0.06 0.01 -0.49 -0.13 0.02 0.02 0.00 0.06 16 17 18 A A A Frequencies -- 951.9407 953.9193 958.8936 Red. masses -- 1.5674 1.5641 1.4506 Frc consts -- 0.8368 0.8386 0.7859 IR Inten -- 6.0304 2.7010 0.0526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.00 0.03 -0.01 0.00 0.00 0.08 2 6 -0.05 -0.08 -0.01 -0.05 -0.10 0.00 0.00 0.00 -0.11 3 6 0.03 0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 4 6 0.03 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 5 6 -0.05 0.08 0.01 0.05 -0.10 0.00 0.00 0.00 -0.11 6 6 -0.04 0.02 0.00 0.00 0.03 -0.01 0.00 0.00 0.08 7 1 -0.43 0.04 -0.01 -0.43 0.04 -0.02 -0.03 0.00 -0.03 8 1 -0.08 0.05 0.01 -0.08 0.16 0.04 0.00 0.03 -0.42 9 1 -0.05 -0.07 0.00 -0.11 -0.08 -0.05 -0.02 -0.03 0.54 10 6 0.09 0.08 0.00 0.07 0.08 0.00 0.01 0.01 0.01 11 6 0.09 -0.08 0.00 -0.07 0.08 0.00 -0.01 0.01 0.01 12 1 -0.06 0.07 0.00 0.11 -0.08 -0.05 0.02 -0.03 0.54 13 1 -0.08 -0.05 -0.02 0.08 0.16 0.04 0.00 0.03 -0.42 14 1 0.27 0.45 -0.02 -0.25 -0.41 0.02 -0.02 -0.03 -0.10 15 1 0.27 -0.44 0.02 0.25 -0.42 0.02 0.02 -0.03 -0.10 16 1 -0.43 -0.04 0.01 0.42 0.04 -0.02 0.03 0.00 -0.03 19 20 21 A A A Frequencies -- 983.7246 1029.1305 1036.7509 Red. masses -- 1.6674 1.3926 1.3613 Frc consts -- 0.9507 0.8690 0.8621 IR Inten -- 0.0001 0.2661 187.3928 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 4 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.04 5 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.01 6 6 0.00 -0.01 0.14 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.05 0.02 0.00 -0.48 0.02 0.00 -0.49 8 1 -0.01 -0.02 0.57 0.00 0.00 0.02 0.00 0.00 0.01 9 1 0.01 0.02 -0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 10 6 0.00 0.00 -0.01 -0.01 0.00 0.12 -0.01 0.00 0.12 11 6 0.00 0.00 0.01 -0.01 0.00 -0.12 0.01 0.00 0.12 12 1 0.01 -0.02 0.37 0.00 0.00 0.06 0.00 0.00 -0.07 13 1 -0.01 0.02 -0.57 0.00 0.00 -0.02 0.00 0.00 0.01 14 1 -0.01 -0.01 -0.07 0.03 0.01 0.49 -0.03 0.00 -0.48 15 1 -0.01 0.01 0.07 0.03 -0.01 -0.49 0.03 0.00 -0.49 16 1 0.00 0.00 -0.05 0.02 0.00 0.49 -0.02 0.00 -0.49 22 23 24 A A A Frequencies -- 1098.8532 1163.4522 1194.3766 Red. masses -- 1.8782 1.4189 1.0637 Frc consts -- 1.3362 1.1316 0.8940 IR Inten -- 3.3489 16.1224 3.3895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.16 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 3 6 0.01 0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 4 6 0.01 -0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 5 6 0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 6 6 -0.09 0.16 0.01 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.07 -0.01 0.00 0.23 -0.03 0.01 0.04 0.00 0.00 8 1 0.03 -0.34 -0.01 -0.26 0.50 0.02 -0.29 0.56 0.02 9 1 0.58 -0.06 0.01 0.31 -0.05 0.00 0.30 0.01 0.01 10 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 11 6 -0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 12 1 0.58 0.06 -0.01 -0.31 -0.05 0.00 0.30 -0.01 -0.01 13 1 0.03 0.34 0.01 0.26 0.50 0.02 -0.29 -0.56 -0.02 14 1 -0.03 -0.04 0.01 0.04 0.08 -0.01 -0.02 -0.04 0.00 15 1 -0.03 0.04 -0.01 -0.04 0.08 -0.01 -0.02 0.04 0.00 16 1 0.07 0.01 0.00 -0.23 -0.03 0.01 0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1267.5851 1314.8319 1330.3852 Red. masses -- 1.3568 1.2501 1.1737 Frc consts -- 1.2844 1.2733 1.2239 IR Inten -- 0.0150 7.4063 33.0313 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.01 0.05 0.00 0.02 0.05 0.00 2 6 -0.01 -0.03 0.00 -0.07 -0.04 0.00 -0.02 0.02 0.00 3 6 0.07 0.09 0.00 0.00 0.05 0.00 -0.06 -0.02 0.00 4 6 -0.07 0.09 0.00 0.00 0.05 0.00 -0.06 0.02 0.00 5 6 0.01 -0.03 0.00 0.07 -0.04 0.00 -0.02 -0.02 0.00 6 6 0.00 -0.02 0.00 0.01 0.05 0.00 0.02 -0.05 0.00 7 1 0.14 -0.02 0.01 0.43 0.01 0.02 0.44 0.02 0.02 8 1 0.00 -0.04 0.00 0.17 -0.33 -0.01 0.06 -0.04 0.00 9 1 -0.67 -0.04 -0.02 0.16 -0.02 0.00 0.21 0.02 0.00 10 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 11 6 0.01 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 12 1 0.67 -0.04 -0.02 -0.16 -0.02 0.00 0.21 -0.02 0.00 13 1 0.00 -0.04 0.00 -0.17 -0.33 -0.01 0.06 0.04 0.00 14 1 0.04 0.08 0.00 -0.14 -0.34 0.01 0.18 0.46 -0.01 15 1 -0.04 0.08 0.00 0.14 -0.34 0.01 0.18 -0.46 0.01 16 1 -0.14 -0.02 0.01 -0.43 0.01 0.02 0.44 -0.02 -0.02 28 29 30 A A A Frequencies -- 1354.4716 1377.8990 1414.6662 Red. masses -- 1.5156 1.7692 6.0116 Frc consts -- 1.6382 1.9790 7.0885 IR Inten -- 2.1036 4.1308 23.2480 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 0.02 0.12 0.01 0.00 0.21 0.01 2 6 0.08 0.05 0.00 -0.06 0.01 0.00 -0.19 -0.13 -0.01 3 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 0.19 0.31 0.01 4 6 0.07 -0.04 0.00 -0.04 0.10 0.00 0.19 -0.31 -0.01 5 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 -0.19 0.13 0.01 6 6 -0.03 -0.05 0.00 0.02 -0.12 -0.01 0.00 -0.21 -0.01 7 1 0.34 0.04 0.02 -0.34 -0.04 -0.02 0.23 0.02 0.01 8 1 -0.15 0.32 0.01 0.12 -0.12 0.00 0.24 -0.36 -0.02 9 1 -0.20 0.03 0.00 0.53 0.03 0.01 0.08 -0.06 0.00 10 6 -0.04 0.05 0.00 0.06 -0.02 0.00 -0.05 -0.02 0.00 11 6 0.04 0.05 0.00 0.06 0.02 0.00 -0.05 0.02 0.00 12 1 0.20 0.03 0.00 0.53 -0.03 -0.01 0.08 0.06 0.00 13 1 0.15 0.32 0.01 0.12 0.12 0.00 0.24 0.36 0.02 14 1 -0.15 -0.41 0.01 -0.04 -0.19 0.00 -0.06 -0.12 0.00 15 1 0.15 -0.41 0.01 -0.04 0.19 0.00 -0.06 0.12 0.00 16 1 -0.34 0.04 0.02 -0.34 0.04 0.02 0.23 -0.02 -0.01 31 32 33 A A A Frequencies -- 1715.8448 1748.8430 1749.1670 Red. masses -- 10.1033 9.4617 9.7364 Frc consts -- 17.5255 17.0498 17.5513 IR Inten -- 0.3213 0.9233 1.3487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 0.30 0.01 -0.26 0.15 0.00 -0.09 0.10 0.00 2 6 0.40 -0.18 0.00 0.23 -0.11 0.00 0.06 -0.06 0.00 3 6 -0.14 0.07 -0.01 0.33 -0.20 0.02 0.35 -0.30 0.02 4 6 -0.14 -0.07 0.01 -0.29 -0.17 0.01 0.38 0.31 -0.02 5 6 0.40 0.18 0.00 -0.22 -0.11 0.00 0.08 0.07 0.00 6 6 -0.31 -0.30 -0.01 0.25 0.14 0.00 -0.12 -0.11 0.00 7 1 0.01 -0.06 0.00 0.03 0.18 0.00 -0.02 0.18 0.00 8 1 -0.22 0.05 0.00 -0.05 -0.19 -0.01 -0.08 0.01 0.00 9 1 -0.04 -0.17 -0.01 0.04 -0.11 0.00 0.11 -0.07 0.00 10 6 0.07 -0.06 0.00 -0.29 0.18 -0.02 -0.30 0.20 -0.02 11 6 0.07 0.06 0.00 0.26 0.16 -0.01 -0.32 -0.22 0.02 12 1 -0.04 0.17 0.01 -0.03 -0.11 0.00 0.11 0.08 0.00 13 1 -0.22 -0.05 0.00 0.04 -0.19 -0.01 -0.08 0.01 0.00 14 1 0.03 -0.01 0.00 0.15 -0.09 -0.01 -0.19 0.10 0.01 15 1 0.03 0.01 0.00 -0.17 -0.10 -0.01 -0.17 -0.09 -0.01 16 1 0.01 0.06 0.00 -0.03 0.16 0.00 -0.02 -0.20 0.00 34 35 36 A A A Frequencies -- 1766.1034 2727.0986 2727.2913 Red. masses -- 9.7989 1.0943 1.0955 Frc consts -- 18.0077 4.7948 4.8011 IR Inten -- 0.0320 38.5856 41.7842 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.34 0.13 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.30 -0.12 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.30 -0.12 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.34 0.13 0.00 0.00 0.01 0.00 0.00 0.01 0.00 6 6 -0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.13 0.00 -0.05 0.57 0.00 0.03 -0.32 0.00 8 1 0.03 0.19 0.01 0.03 0.02 0.00 -0.01 0.00 0.00 9 1 0.10 0.15 0.01 0.00 -0.10 0.00 0.00 0.04 0.00 10 6 -0.19 0.12 -0.01 -0.04 -0.06 0.00 0.03 0.04 0.00 11 6 0.19 0.12 -0.01 0.02 -0.04 0.00 0.04 -0.06 0.00 12 1 -0.10 0.15 0.01 0.00 -0.07 0.00 0.00 -0.09 0.00 13 1 -0.03 0.19 0.01 -0.03 0.01 0.00 -0.02 0.01 0.00 14 1 0.10 -0.05 0.00 -0.34 0.12 0.02 -0.60 0.22 0.03 15 1 -0.10 -0.05 0.00 0.60 0.22 0.03 -0.34 -0.12 -0.02 16 1 -0.02 0.13 0.00 0.03 0.33 0.00 0.05 0.57 -0.01 37 38 39 A A A Frequencies -- 2745.0828 2748.7179 2755.6817 Red. masses -- 1.0700 1.0693 1.0734 Frc consts -- 4.7506 4.7598 4.8024 IR Inten -- 95.4549 39.9448 100.1047 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.03 0.01 0.00 -0.04 -0.02 0.00 2 6 0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 6 6 -0.03 0.01 0.00 0.03 -0.01 0.00 0.04 -0.02 0.00 7 1 -0.01 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 8 1 -0.40 -0.20 -0.01 -0.32 -0.16 -0.01 0.49 0.24 0.02 9 1 -0.01 0.54 0.02 -0.01 0.60 0.03 -0.01 0.45 0.02 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.53 0.02 -0.01 -0.61 -0.03 0.01 0.44 0.02 13 1 0.40 -0.20 -0.01 -0.32 0.16 0.01 -0.48 0.24 0.02 14 1 -0.06 0.02 0.00 0.06 -0.02 0.00 -0.05 0.02 0.00 15 1 0.06 0.02 0.00 0.06 0.02 0.00 0.05 0.02 0.00 16 1 0.01 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 2764.4852 2782.0803 2789.0227 Red. masses -- 1.0802 1.0544 1.0545 Frc consts -- 4.8641 4.8082 4.8329 IR Inten -- 189.2106 238.0766 116.5765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.05 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.00 -0.06 0.00 -0.01 0.52 0.00 -0.01 0.52 0.00 8 1 0.54 0.27 0.02 0.03 0.02 0.00 0.06 0.03 0.00 9 1 -0.01 0.35 0.02 0.00 0.02 0.00 0.00 0.06 0.00 10 6 -0.01 0.00 0.00 0.04 -0.03 0.00 0.04 -0.03 0.00 11 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 0.04 0.03 0.00 12 1 -0.01 -0.35 -0.02 0.00 0.02 0.00 0.00 -0.07 0.00 13 1 0.54 -0.27 -0.02 -0.03 0.02 0.00 0.06 -0.03 0.00 14 1 0.07 -0.03 0.00 0.43 -0.19 -0.02 -0.43 0.19 0.02 15 1 0.07 0.03 0.00 -0.43 -0.19 -0.02 -0.42 -0.18 -0.02 16 1 0.00 0.06 0.00 0.01 0.52 0.00 -0.01 -0.52 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 561.19589 766.046741325.50935 X 1.00000 -0.00001 0.00000 Y 0.00001 1.00000 0.00033 Z 0.00000 -0.00033 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15434 0.11307 0.06534 Rotational constants (GHZ): 3.21588 2.35592 1.36155 Zero-point vibrational energy 325832.0 (Joules/Mol) 77.87572 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.13 279.52 484.30 556.01 587.17 (Kelvin) 604.68 684.80 796.22 829.23 856.47 1018.01 1158.23 1177.01 1204.07 1288.70 1369.63 1372.48 1379.63 1415.36 1480.69 1491.65 1581.00 1673.95 1718.44 1823.77 1891.75 1914.13 1948.78 1982.49 2035.39 2468.71 2516.19 2516.66 2541.03 3923.68 3923.96 3949.56 3954.79 3964.81 3977.47 4002.79 4012.78 Zero-point correction= 0.124103 (Hartree/Particle) Thermal correction to Energy= 0.131218 Thermal correction to Enthalpy= 0.132162 Thermal correction to Gibbs Free Energy= 0.091631 Sum of electronic and zero-point Energies= 0.211394 Sum of electronic and thermal Energies= 0.218510 Sum of electronic and thermal Enthalpies= 0.219454 Sum of electronic and thermal Free Energies= 0.178923 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.341 27.507 85.304 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.546 17.633 Vibration 1 0.593 1.986 7.247 Vibration 2 0.635 1.848 2.187 Vibration 3 0.717 1.602 1.228 Vibration 4 0.755 1.499 1.014 Vibration 5 0.773 1.453 0.933 Vibration 6 0.783 1.426 0.891 Vibration 7 0.833 1.303 0.721 Vibration 8 0.909 1.132 0.537 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.712169D-42 -42.147417 -97.048014 Total V=0 0.862608D+15 14.935813 34.390981 Vib (Bot) 0.631630D-55 -55.199537 -127.101631 Vib (Bot) 1 0.141043D+02 1.149351 2.646478 Vib (Bot) 2 0.102856D+01 0.012229 0.028158 Vib (Bot) 3 0.552818D+00 -0.257418 -0.592727 Vib (Bot) 4 0.465751D+00 -0.331846 -0.764104 Vib (Bot) 5 0.434138D+00 -0.362372 -0.834393 Vib (Bot) 6 0.417713D+00 -0.379123 -0.872962 Vib (Bot) 7 0.352602D+00 -0.452715 -1.042414 Vib (Bot) 8 0.282651D+00 -0.548750 -1.263543 Vib (Bot) 9 0.265362D+00 -0.576162 -1.326661 Vib (Bot) 10 0.252059D+00 -0.598497 -1.378091 Vib (V=0) 0.765056D+02 1.883693 4.337364 Vib (V=0) 1 0.146131D+02 1.164743 2.681921 Vib (V=0) 2 0.164365D+01 0.215809 0.496918 Vib (V=0) 3 0.124539D+01 0.095306 0.219449 Vib (V=0) 4 0.118332D+01 0.073102 0.168323 Vib (V=0) 5 0.116217D+01 0.065272 0.150293 Vib (V=0) 6 0.115152D+01 0.061273 0.141086 Vib (V=0) 7 0.111182D+01 0.046036 0.106002 Vib (V=0) 8 0.107436D+01 0.031151 0.071727 Vib (V=0) 9 0.106605D+01 0.027779 0.063964 Vib (V=0) 10 0.105994D+01 0.025282 0.058213 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270223D+06 5.431723 12.507004 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014519 -0.000010195 0.000012535 2 6 -0.000010331 0.000007127 0.000033608 3 6 0.000010082 0.000013534 -0.000027669 4 6 -0.000008870 -0.000031603 0.000012234 5 6 0.000006236 0.000000337 0.000001196 6 6 0.000009896 -0.000003392 -0.000023799 7 1 -0.000011916 -0.000003962 -0.000016484 8 1 0.000008950 0.000005115 -0.000007394 9 1 0.000006112 -0.000003894 -0.000009582 10 6 0.000016461 -0.000020821 0.000026533 11 6 0.000005053 0.000034047 -0.000003681 12 1 0.000000234 0.000010819 -0.000004533 13 1 -0.000010946 0.000000413 0.000006159 14 1 0.000017663 -0.000016793 0.000013991 15 1 -0.000008567 0.000020500 -0.000009655 16 1 -0.000015540 -0.000001232 -0.000003459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034047 RMS 0.000014449 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029689 RMS 0.000007778 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 --- 0.00011 0.00751 0.00976 0.01697 0.01842 Eigenvalues --- 0.02030 0.02119 0.02312 0.02337 0.02895 Eigenvalues --- 0.03046 0.04435 0.04447 0.08567 0.08594 Eigenvalues --- 0.10409 0.10602 0.10766 0.10933 0.11203 Eigenvalues --- 0.11216 0.14611 0.14728 0.15331 0.16531 Eigenvalues --- 0.18470 0.26235 0.26376 0.26902 0.26947 Eigenvalues --- 0.27526 0.27966 0.28032 0.28094 0.37851 Eigenvalues --- 0.38712 0.39878 0.42562 0.66330 0.71791 Eigenvalues --- 0.75042 0.76624 Angle between quadratic step and forces= 79.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02532094 RMS(Int)= 0.00014653 Iteration 2 RMS(Cart)= 0.00025372 RMS(Int)= 0.00003379 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00002 2.54501 R2 2.75579 0.00000 0.00000 -0.00018 -0.00014 2.75565 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78444 -0.00001 0.00000 -0.00007 -0.00009 2.78435 R5 2.05975 0.00000 0.00000 0.00010 0.00010 2.05984 R6 2.81092 -0.00001 0.00000 -0.00004 -0.00007 2.81085 R7 2.53882 0.00000 0.00000 0.00017 0.00017 2.53899 R8 2.78440 0.00001 0.00000 -0.00004 -0.00005 2.78435 R9 2.53881 0.00002 0.00000 0.00018 0.00018 2.53899 R10 2.54499 0.00001 0.00000 0.00001 0.00002 2.54501 R11 2.05973 0.00001 0.00000 0.00011 0.00011 2.05984 R12 2.05728 0.00001 0.00000 0.00004 0.00004 2.05732 R13 2.03999 0.00000 0.00000 -0.00003 -0.00003 2.03996 R14 2.04075 0.00000 0.00000 0.00006 0.00006 2.04081 R15 2.04068 0.00002 0.00000 0.00013 0.00013 2.04081 R16 2.03998 0.00000 0.00000 -0.00001 -0.00001 2.03996 A1 2.10618 0.00000 0.00000 0.00004 0.00001 2.10619 A2 2.12950 0.00000 0.00000 -0.00007 -0.00005 2.12945 A3 2.04750 0.00000 0.00000 0.00003 0.00004 2.04755 A4 2.13154 0.00000 0.00000 0.00053 0.00045 2.13199 A5 2.12095 0.00000 0.00000 -0.00038 -0.00034 2.12061 A6 2.03068 0.00000 0.00000 -0.00015 -0.00011 2.03057 A7 2.04397 0.00000 0.00000 0.00065 0.00052 2.04448 A8 2.09695 0.00000 0.00000 -0.00068 -0.00062 2.09633 A9 2.14225 0.00000 0.00000 0.00005 0.00011 2.14236 A10 2.04396 0.00000 0.00000 0.00066 0.00052 2.04448 A11 2.14222 0.00000 0.00000 0.00007 0.00014 2.14236 A12 2.09698 -0.00001 0.00000 -0.00071 -0.00064 2.09633 A13 2.13155 0.00000 0.00000 0.00052 0.00044 2.13199 A14 2.03070 0.00000 0.00000 -0.00017 -0.00013 2.03057 A15 2.12092 0.00000 0.00000 -0.00035 -0.00031 2.12061 A16 2.10618 0.00000 0.00000 0.00004 0.00000 2.10619 A17 2.04749 0.00000 0.00000 0.00004 0.00006 2.04755 A18 2.12951 0.00000 0.00000 -0.00008 -0.00006 2.12945 A19 2.15351 -0.00001 0.00000 -0.00010 -0.00010 2.15341 A20 2.15886 -0.00002 0.00000 -0.00019 -0.00019 2.15867 A21 1.97081 0.00003 0.00000 0.00030 0.00030 1.97110 A22 2.15877 -0.00001 0.00000 -0.00011 -0.00011 2.15867 A23 2.15349 -0.00001 0.00000 -0.00007 -0.00007 2.15341 A24 1.97092 0.00002 0.00000 0.00018 0.00018 1.97110 D1 0.00439 0.00000 0.00000 -0.00179 -0.00179 0.00261 D2 3.14002 0.00001 0.00000 0.00083 0.00084 3.14086 D3 -3.13625 -0.00001 0.00000 -0.00237 -0.00237 -3.13861 D4 -0.00062 0.00000 0.00000 0.00026 0.00026 -0.00036 D5 0.02554 -0.00001 0.00000 -0.01043 -0.01043 0.01511 D6 -3.11685 0.00000 0.00000 -0.00999 -0.00999 -3.12684 D7 -3.11696 0.00000 0.00000 -0.00988 -0.00988 -3.12684 D8 0.02384 0.00001 0.00000 -0.00944 -0.00944 0.01440 D9 -0.06027 0.00001 0.00000 0.02464 0.02465 -0.03563 D10 3.07448 0.00000 0.00000 0.02733 0.02734 3.10182 D11 3.08700 0.00000 0.00000 0.02215 0.02215 3.10915 D12 -0.06144 -0.00001 0.00000 0.02484 0.02484 -0.03660 D13 0.08515 -0.00001 0.00000 -0.03486 -0.03485 0.05030 D14 -3.04928 -0.00001 0.00000 -0.03775 -0.03775 -3.08703 D15 -3.04941 -0.00001 0.00000 -0.03762 -0.03762 -3.08703 D16 0.09934 0.00000 0.00000 -0.04051 -0.04051 0.05883 D17 0.00772 0.00001 0.00000 -0.00301 -0.00301 0.00471 D18 -3.13131 0.00000 0.00000 -0.00419 -0.00419 -3.13550 D19 -3.14111 0.00000 0.00000 -0.00016 -0.00016 -3.14127 D20 0.00305 -0.00001 0.00000 -0.00134 -0.00134 0.00171 D21 -0.06037 0.00000 0.00000 0.02474 0.02474 -0.03563 D22 3.08653 0.00000 0.00000 0.02262 0.02262 3.10915 D23 3.07426 0.00000 0.00000 0.02755 0.02756 3.10182 D24 -0.06203 0.00000 0.00000 0.02543 0.02544 -0.03660 D25 0.00292 0.00000 0.00000 -0.00122 -0.00122 0.00171 D26 -3.14121 0.00000 0.00000 -0.00006 -0.00006 -3.14127 D27 -3.13130 0.00000 0.00000 -0.00420 -0.00420 -3.13550 D28 0.00775 0.00001 0.00000 -0.00304 -0.00304 0.00471 D29 0.00449 0.00000 0.00000 -0.00188 -0.00188 0.00261 D30 -3.13626 0.00000 0.00000 -0.00235 -0.00235 -3.13861 D31 3.14051 0.00000 0.00000 0.00034 0.00035 3.14086 D32 -0.00024 0.00000 0.00000 -0.00012 -0.00012 -0.00036 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.073807 0.001800 NO RMS Displacement 0.025321 0.001200 NO Predicted change in Energy=-6.308173D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C8H8|AOZ15|30-Jan-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-2.7208984756,-1.2085641837,-0.5468031085|C,-1.62 79276259,-1.5480437575,0.1630620209|C,-0.8265329827,-0.5500825817,0.89 30842841|C,-1.2276155179,0.8754186026,0.7528525082|C,-2.4550459508,1.1 554058957,-0.0126903218|C,-3.1552507653,0.1813636252,-0.6248058514|H,0 .5114152862,-1.9729310669,1.760213185|H,-3.314454098,-1.9481820392,-1. 0814910453|H,-1.2917994197,-2.5826038528,0.2318999004|C,0.2110291696,- 0.9417767476,1.6513685524|C,-0.5176318028,1.885481642,1.282597731|H,-2 .7665571154,2.198701795,-0.0628184161|H,-4.0592509962,0.3910171581,-1. 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THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 30 09:17:42 2018.