Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10892. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\P RODUCT_OP_PM6.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 -1.25023 0.76651 -0.09207 H -2.05233 1.13652 0.57292 H -1.50886 1.12228 -1.10866 C -1.24519 -0.77439 -0.0928 H -1.50036 -1.1309 -1.11001 H -2.04556 -1.15028 0.57097 C 1.25651 0.67285 -0.25692 C 0.08581 1.40879 0.32667 C 0.09463 -1.40817 0.32674 C 1.26075 -0.66498 -0.25682 H 2.06468 1.27286 -0.65975 H 0.09575 2.47476 0.03142 H 0.11139 -2.47416 0.03187 H 2.07271 -1.25993 -0.65954 H 0.18117 -1.39466 1.43452 H 0.17284 1.39623 1.43443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 estimate D2E/DX2 ! ! R2 R(1,3) 1.1077 estimate D2E/DX2 ! ! R3 R(1,4) 1.5409 estimate D2E/DX2 ! ! R4 R(1,8) 1.5404 estimate D2E/DX2 ! ! R5 R(4,5) 1.1077 estimate D2E/DX2 ! ! R6 R(4,6) 1.1057 estimate D2E/DX2 ! ! R7 R(4,9) 1.5404 estimate D2E/DX2 ! ! R8 R(7,8) 1.5009 estimate D2E/DX2 ! ! R9 R(7,10) 1.3378 estimate D2E/DX2 ! ! R10 R(7,11) 1.0842 estimate D2E/DX2 ! ! R11 R(8,12) 1.1062 estimate D2E/DX2 ! ! R12 R(8,16) 1.1112 estimate D2E/DX2 ! ! R13 R(9,10) 1.5009 estimate D2E/DX2 ! ! R14 R(9,13) 1.1061 estimate D2E/DX2 ! ! R15 R(9,15) 1.1112 estimate D2E/DX2 ! ! R16 R(10,14) 1.0842 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.9689 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.7129 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.0368 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.7545 estimate D2E/DX2 ! ! A5 A(3,1,8) 108.5469 estimate D2E/DX2 ! ! A6 A(4,1,8) 114.4716 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.7563 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.7136 estimate D2E/DX2 ! ! A9 A(1,4,9) 114.4664 estimate D2E/DX2 ! ! A10 A(5,4,6) 105.9697 estimate D2E/DX2 ! ! A11 A(5,4,9) 108.5454 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.0407 estimate D2E/DX2 ! ! A13 A(8,7,10) 119.5231 estimate D2E/DX2 ! ! A14 A(8,7,11) 117.0349 estimate D2E/DX2 ! ! A15 A(10,7,11) 123.4419 estimate D2E/DX2 ! ! A16 A(1,8,7) 111.492 estimate D2E/DX2 ! ! A17 A(1,8,12) 109.697 estimate D2E/DX2 ! ! A18 A(1,8,16) 109.5237 estimate D2E/DX2 ! ! A19 A(7,8,12) 111.2066 estimate D2E/DX2 ! ! A20 A(7,8,16) 108.7219 estimate D2E/DX2 ! ! A21 A(12,8,16) 106.0373 estimate D2E/DX2 ! ! A22 A(4,9,10) 111.4787 estimate D2E/DX2 ! ! A23 A(4,9,13) 109.6994 estimate D2E/DX2 ! ! A24 A(4,9,15) 109.5266 estimate D2E/DX2 ! ! A25 A(10,9,13) 111.2089 estimate D2E/DX2 ! ! A26 A(10,9,15) 108.7272 estimate D2E/DX2 ! ! A27 A(13,9,15) 106.0385 estimate D2E/DX2 ! ! A28 A(7,10,9) 119.5198 estimate D2E/DX2 ! ! A29 A(7,10,14) 123.443 estimate D2E/DX2 ! ! A30 A(9,10,14) 117.0371 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 115.5499 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0616 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -122.8799 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 0.0639 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -115.4244 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 121.6341 estimate D2E/DX2 ! ! D7 D(8,1,4,5) -121.5106 estimate D2E/DX2 ! ! D8 D(8,1,4,6) 123.0012 estimate D2E/DX2 ! ! D9 D(8,1,4,9) 0.0597 estimate D2E/DX2 ! ! D10 D(2,1,8,7) 163.7147 estimate D2E/DX2 ! ! D11 D(2,1,8,12) -72.6515 estimate D2E/DX2 ! ! D12 D(2,1,8,16) 43.342 estimate D2E/DX2 ! ! D13 D(3,1,8,7) -81.2776 estimate D2E/DX2 ! ! D14 D(3,1,8,12) 42.3562 estimate D2E/DX2 ! ! D15 D(3,1,8,16) 158.3498 estimate D2E/DX2 ! ! D16 D(4,1,8,7) 40.4107 estimate D2E/DX2 ! ! D17 D(4,1,8,12) 164.0445 estimate D2E/DX2 ! ! D18 D(4,1,8,16) -79.962 estimate D2E/DX2 ! ! D19 D(1,4,9,10) -40.4977 estimate D2E/DX2 ! ! D20 D(1,4,9,13) -164.127 estimate D2E/DX2 ! ! D21 D(1,4,9,15) 79.8749 estimate D2E/DX2 ! ! D22 D(5,4,9,10) 81.1882 estimate D2E/DX2 ! ! D23 D(5,4,9,13) -42.4411 estimate D2E/DX2 ! ! D24 D(5,4,9,15) -158.4392 estimate D2E/DX2 ! ! D25 D(6,4,9,10) -163.8019 estimate D2E/DX2 ! ! D26 D(6,4,9,13) 72.5688 estimate D2E/DX2 ! ! D27 D(6,4,9,15) -43.4293 estimate D2E/DX2 ! ! D28 D(10,7,8,1) -42.7326 estimate D2E/DX2 ! ! D29 D(10,7,8,12) -165.5061 estimate D2E/DX2 ! ! D30 D(10,7,8,16) 78.11 estimate D2E/DX2 ! ! D31 D(11,7,8,1) 137.3675 estimate D2E/DX2 ! ! D32 D(11,7,8,12) 14.5939 estimate D2E/DX2 ! ! D33 D(11,7,8,16) -101.7899 estimate D2E/DX2 ! ! D34 D(8,7,10,9) 0.0082 estimate D2E/DX2 ! ! D35 D(8,7,10,14) -179.8927 estimate D2E/DX2 ! ! D36 D(11,7,10,9) 179.9013 estimate D2E/DX2 ! ! D37 D(11,7,10,14) 0.0004 estimate D2E/DX2 ! ! D38 D(4,9,10,7) 42.748 estimate D2E/DX2 ! ! D39 D(4,9,10,14) -137.3448 estimate D2E/DX2 ! ! D40 D(13,9,10,7) 165.5169 estimate D2E/DX2 ! ! D41 D(13,9,10,14) -14.576 estimate D2E/DX2 ! ! D42 D(15,9,10,7) -78.0932 estimate D2E/DX2 ! ! D43 D(15,9,10,14) 101.8139 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250229 0.766512 -0.092069 2 1 0 -2.052327 1.136522 0.572920 3 1 0 -1.508863 1.122280 -1.108659 4 6 0 -1.245189 -0.774385 -0.092800 5 1 0 -1.500358 -1.130903 -1.110008 6 1 0 -2.045555 -1.150278 0.570969 7 6 0 1.256507 0.672850 -0.256919 8 6 0 0.085810 1.408789 0.326666 9 6 0 0.094631 -1.408174 0.326738 10 6 0 1.260754 -0.664981 -0.256815 11 1 0 2.064678 1.272864 -0.659745 12 1 0 0.095749 2.474764 0.031420 13 1 0 0.111393 -2.474164 0.031868 14 1 0 2.072708 -1.259929 -0.659535 15 1 0 0.181173 -1.394660 1.434523 16 1 0 0.172840 1.396231 1.434431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105658 0.000000 3 H 1.107663 1.767276 0.000000 4 C 1.540905 2.178582 2.167679 0.000000 5 H 2.167706 2.877174 2.253199 1.107668 0.000000 6 H 2.178588 2.286811 2.876405 1.105654 1.767286 7 C 2.513896 3.442674 2.928262 2.894807 3.403174 8 C 1.540409 2.169424 2.164539 2.591092 3.321144 9 C 2.591005 3.338489 3.321860 1.540395 2.164511 10 C 2.895056 3.861396 3.404514 2.513687 2.927245 11 H 3.401067 4.299742 3.604774 3.932922 4.323230 12 H 2.178309 2.588116 2.388257 3.517174 4.105027 13 H 3.517294 4.243993 4.106147 2.178326 2.388718 14 H 3.933242 4.927254 4.324845 3.400791 3.603661 15 H 3.008332 3.483929 3.957143 2.179900 3.061332 16 H 2.179879 2.400212 3.061124 3.009122 3.957293 6 7 8 9 10 6 H 0.000000 7 C 3.861710 0.000000 8 C 3.339345 1.500903 0.000000 9 C 2.169460 2.453828 2.816977 0.000000 10 C 3.442734 1.337838 2.453867 1.500904 0.000000 11 H 4.927503 1.084171 2.215265 3.470187 2.136326 12 H 4.244670 2.162728 1.106152 3.894152 3.361297 13 H 2.587611 3.361306 3.894212 1.106148 2.162756 14 H 4.299564 2.136333 3.470218 2.215288 1.084166 15 H 2.400784 2.879569 3.015919 1.111242 2.135076 16 H 3.485907 2.135013 1.111249 3.016254 2.879664 11 12 13 14 15 11 H 0.000000 12 H 2.408102 0.000000 13 H 4.281807 4.948953 0.000000 14 H 2.532806 4.281789 2.408145 0.000000 15 H 3.879334 4.116848 1.771338 2.825090 0.000000 16 H 2.824862 1.771332 4.117149 3.879353 2.790903 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -0.771877 -1.211440 -0.180712 2 1 0 -1.145468 -2.055248 0.428302 3 1 0 -1.128601 -1.398870 -1.212475 4 6 0 0.769027 -1.213046 -0.181307 5 1 0 1.124598 -1.400067 -1.213548 6 1 0 1.141340 -2.058278 0.426505 7 6 0 -0.667318 1.300274 -0.174901 8 6 0 -1.408421 0.095840 0.327906 9 6 0 1.408554 0.092416 0.328195 10 6 0 0.670519 1.298701 -0.174690 11 1 0 -1.263757 2.136539 -0.521813 12 1 0 -2.474295 0.130437 0.034161 13 1 0 2.474654 0.124547 0.035000 14 1 0 1.269046 2.133549 -0.521401 15 1 0 1.395239 0.103560 1.439302 16 1 0 -1.395662 0.107359 1.439022 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174317 4.6014108 2.5921928 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.458636089554 -2.289289715054 -0.341495251111 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 H2 Shell 2 S 6 bf 5 - 5 -2.164620983157 -3.883855293995 0.809372960086 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 H3 Shell 3 S 6 bf 6 - 6 -2.132747143568 -2.643481026348 -2.291245307589 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 C4 Shell 4 SP 6 bf 7 - 10 1.453251344064 -2.292324424967 -0.342621096736 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.125181666432 -2.645742271263 -2.293273916766 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 H6 Shell 6 S 6 bf 12 - 12 2.156820130746 -3.889582112633 0.805978277142 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 C7 Shell 7 SP 6 bf 13 - 16 -1.261048777312 2.457161855378 -0.330514847181 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 C8 Shell 8 SP 6 bf 17 - 20 -2.661529051593 0.181110699291 0.619651739917 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 C9 Shell 9 SP 6 bf 21 - 24 2.661781686600 0.174641514249 0.620198395919 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 1.267096392432 2.454189399474 -0.330116208751 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -2.388155548257 4.037472823463 -0.986083210947 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -4.675740479062 0.246489509930 0.064555549349 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 4.676418099367 0.235360104004 0.066140960892 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 2.398150247453 4.031823948223 -0.985305137517 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 33 - 33 2.636619619622 0.195700129940 2.719885913105 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 34 - 34 -2.637418637395 0.202878218458 2.719357519906 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5309157360 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = -0.175963100912E-02 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9999 ********************************************************************** 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) Virtual (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 -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 1 1 C 1S 0.35587 0.24466 -0.38410 -0.19740 0.34968 2 1PX 0.04905 -0.14698 -0.07149 -0.14384 -0.18698 3 1PY 0.07715 0.07753 0.06898 0.15909 -0.06336 4 1PZ 0.02084 0.02815 0.00599 0.09467 -0.00583 5 2 H 1S 0.13509 0.11471 -0.18894 -0.10166 0.22195 6 3 H 1S 0.14178 0.11505 -0.17172 -0.12882 0.20130 7 4 C 1S 0.35590 -0.24409 -0.38441 -0.19747 -0.34967 8 1PX -0.04886 -0.14725 0.07145 0.14420 -0.18684 9 1PY 0.07726 -0.07728 0.06872 0.15875 0.06370 10 1PZ 0.02092 -0.02816 0.00590 0.09470 0.00604 11 5 H 1S 0.14182 -0.11477 -0.17182 -0.12884 -0.20129 12 6 H 1S 0.13508 -0.11444 -0.18911 -0.10174 -0.22193 13 7 C 1S 0.35198 0.19855 0.43306 -0.20305 -0.28101 14 1PX 0.07249 -0.15570 0.13530 -0.20220 0.20585 15 1PY -0.09558 -0.07824 0.05022 -0.16554 -0.01397 16 1PZ 0.03058 0.03011 0.00073 0.09867 -0.01283 17 8 C 1S 0.35651 0.46410 0.01543 0.36620 -0.07453 18 1PX 0.09304 -0.02259 0.02439 -0.11226 0.00719 19 1PY -0.00577 -0.00913 0.18611 0.01395 -0.27835 20 1PZ -0.03845 -0.02570 -0.00135 0.08649 -0.01337 21 9 C 1S 0.35654 -0.46406 0.01473 0.36628 0.07445 22 1PX -0.09305 -0.02253 -0.02397 0.11228 0.00781 23 1PY -0.00554 0.00890 0.18615 0.01371 0.27829 24 1PZ -0.03850 0.02574 -0.00128 0.08654 0.01353 25 10 C 1S 0.35199 -0.19917 0.43274 -0.20298 0.28111 26 1PX -0.07271 -0.15528 -0.13542 0.20183 0.20577 27 1PY -0.09543 0.07855 0.05066 -0.16603 0.01358 28 1PZ 0.03055 -0.03012 0.00064 0.09873 0.01289 29 11 H 1S 0.10901 0.10018 0.18299 -0.11906 -0.20157 30 12 H 1S 0.12727 0.22557 -0.00168 0.21338 -0.04063 31 13 H 1S 0.12728 -0.22554 -0.00201 0.21343 0.04056 32 14 H 1S 0.10902 -0.10044 0.18283 -0.11902 0.20163 33 15 H 1S 0.14703 -0.19281 0.00644 0.21389 0.04129 34 16 H 1S 0.14701 0.19286 0.00675 0.21386 -0.04129 6 7 8 9 10 O O O O O Eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 1 1 C 1S -0.18363 -0.00130 0.00434 -0.00976 -0.05830 2 1PX 0.07746 -0.17125 0.01444 0.27346 0.00002 3 1PY 0.10745 -0.16651 -0.21283 -0.24863 0.14065 4 1PZ 0.11246 -0.10020 0.38136 -0.17388 -0.22285 5 2 H 1S -0.11659 0.08698 0.25439 -0.00366 -0.20461 6 3 H 1S -0.18139 0.11974 -0.21767 0.07982 0.10638 7 4 C 1S 0.18362 -0.00160 0.00475 -0.00968 0.05814 8 1PX 0.07763 0.17072 -0.01443 -0.27409 0.00054 9 1PY -0.10734 -0.16670 -0.21317 -0.24824 -0.14091 10 1PZ -0.11355 -0.10004 0.38098 -0.17350 0.22257 11 5 H 1S 0.18203 0.11929 -0.21734 0.07960 -0.10621 12 6 H 1S 0.11629 0.08697 0.25453 -0.00324 0.20464 13 7 C 1S -0.26398 0.02311 0.01197 0.01778 -0.08352 14 1PX 0.17553 -0.23233 0.07908 -0.26576 0.03512 15 1PY -0.11808 0.29189 0.19486 -0.08129 -0.07727 16 1PZ 0.08035 -0.14157 0.07008 0.22652 -0.04243 17 8 C 1S 0.21333 0.02522 -0.01984 -0.01688 0.03644 18 1PX -0.12559 -0.33793 -0.00876 0.03512 -0.26071 19 1PY -0.06603 0.00953 -0.06227 0.39794 -0.00494 20 1PZ 0.22688 -0.05969 0.30935 0.15203 -0.36951 21 9 C 1S -0.21324 0.02558 -0.02024 -0.01697 -0.03639 22 1PX -0.12483 0.33820 0.00835 -0.03448 -0.26035 23 1PY 0.06650 0.00865 -0.06249 0.39799 0.00474 24 1PZ -0.22761 -0.05921 0.30866 0.15272 0.36978 25 10 C 1S 0.26396 0.02271 0.01241 0.01795 0.08351 26 1PX 0.17636 0.23281 -0.07835 0.26559 0.03376 27 1PY 0.11775 0.29115 0.19532 -0.08170 0.07736 28 1PZ -0.08064 -0.14135 0.06983 0.22662 0.04247 29 11 H 1S -0.27101 0.27281 0.06089 0.02136 -0.09617 30 12 H 1S 0.13845 0.24051 -0.06020 -0.05336 0.28290 31 13 H 1S -0.13798 0.24076 -0.06033 -0.05369 -0.28258 32 14 H 1S 0.27130 0.27239 0.06142 0.02162 0.09561 33 15 H 1S -0.24216 -0.02738 0.20101 0.10696 0.25130 34 16 H 1S 0.24175 -0.02773 0.20164 0.10660 -0.25100 11 12 13 14 15 O O O O O Eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 1 1 C 1S 0.07512 0.04096 0.02753 -0.00115 -0.01905 2 1PX 0.31169 0.00577 0.10393 0.02835 -0.44076 3 1PY 0.23663 0.27628 0.20627 -0.24228 0.03273 4 1PZ 0.18921 -0.04931 -0.25159 -0.35138 -0.02913 5 2 H 1S -0.09822 -0.16368 -0.24585 -0.01517 0.08060 6 3 H 1S -0.19771 0.01862 0.14682 0.29452 0.12574 7 4 C 1S 0.07526 -0.04089 0.02757 0.00126 -0.01903 8 1PX -0.31104 0.00494 -0.10372 0.02689 0.44092 9 1PY 0.23703 -0.27599 0.20674 0.24210 0.03277 10 1PZ 0.18985 0.04907 -0.25186 0.35143 -0.02758 11 5 H 1S -0.19772 -0.01876 0.14724 -0.29492 0.12422 12 6 H 1S -0.09807 0.16346 -0.24610 0.01434 0.08090 13 7 C 1S -0.02810 0.03608 -0.06301 -0.01222 0.01179 14 1PX -0.35775 0.00391 0.10414 0.00176 -0.26174 15 1PY 0.10491 -0.27700 0.28737 -0.15085 0.01760 16 1PZ -0.14863 0.08754 0.04387 0.12874 0.08685 17 8 C 1S 0.01273 0.09697 0.00560 -0.02403 -0.00272 18 1PX 0.13242 0.43092 -0.00037 -0.02642 0.32977 19 1PY -0.04924 0.00626 -0.17656 0.34544 -0.03049 20 1PZ -0.10430 -0.13758 0.31453 0.17505 0.03640 21 9 C 1S 0.01263 -0.09692 0.00572 0.02408 -0.00262 22 1PX -0.13327 0.43087 -0.00020 -0.02573 -0.32998 23 1PY -0.04897 -0.00764 -0.17637 -0.34540 -0.03132 24 1PZ -0.10349 0.13780 0.31423 -0.17524 0.03574 25 10 C 1S -0.02787 -0.03612 -0.06309 0.01213 0.01183 26 1PX 0.35813 0.00445 -0.10352 0.00086 0.26174 27 1PY 0.10427 0.27722 0.28724 0.15092 0.01780 28 1PZ -0.14844 -0.08758 0.04395 -0.12908 0.08632 29 11 H 1S 0.23238 -0.17439 0.07775 -0.14621 0.12153 30 12 H 1S -0.06865 -0.24443 -0.06389 -0.02117 -0.27854 31 13 H 1S -0.06944 0.24448 -0.06377 0.02237 -0.27851 32 14 H 1S 0.23265 0.17445 0.07743 0.14566 0.12228 33 15 H 1S -0.06978 0.04986 0.24692 -0.13217 0.03596 34 16 H 1S -0.07039 -0.04984 0.24703 0.13212 0.03630 16 17 18 19 20 O O V V V Eigenvalues -- -0.39558 -0.34825 0.05443 0.14747 0.15687 1 1 C 1S -0.01011 0.05134 -0.03903 0.11945 0.14083 2 1PX 0.01277 -0.00430 0.05145 -0.10524 0.59317 3 1PY -0.24173 0.10349 -0.07978 0.34570 -0.08577 4 1PZ 0.27581 0.05970 -0.03141 0.12543 -0.03240 5 2 H 1S 0.28398 -0.01320 0.01969 0.11469 0.06941 6 3 H 1S -0.19620 -0.03917 0.00750 0.07816 0.05607 7 4 C 1S 0.01005 0.05135 0.03905 0.11928 -0.14105 8 1PX 0.01334 0.00459 0.05165 0.10656 0.59322 9 1PY 0.24173 0.10351 0.07966 0.34540 0.08402 10 1PZ -0.27581 0.05969 0.03146 0.12567 0.03186 11 5 H 1S 0.19649 -0.03909 -0.00746 0.07797 -0.05614 12 6 H 1S -0.28387 -0.01331 -0.01972 0.11477 -0.06951 13 7 C 1S 0.01726 0.00422 -0.00509 -0.08128 -0.04967 14 1PX -0.02420 0.01107 0.00150 0.07946 0.13165 15 1PY -0.25930 0.23581 -0.25881 0.19525 0.09189 16 1PZ 0.08865 0.59122 -0.63789 -0.10972 0.01979 17 8 C 1S 0.01470 -0.00829 0.01485 -0.06264 0.08406 18 1PX -0.01077 -0.04308 0.01606 -0.05647 0.18869 19 1PY 0.24090 -0.04607 -0.01452 0.48059 -0.05492 20 1PZ -0.20941 -0.17943 0.00340 0.04642 -0.08370 21 9 C 1S -0.01475 -0.00828 -0.01486 -0.06265 -0.08376 22 1PX -0.01125 0.04300 0.01611 0.05767 0.18841 23 1PY -0.24081 -0.04615 0.01446 0.48049 0.05417 24 1PZ 0.20942 -0.17938 -0.00337 0.04665 0.08341 25 10 C 1S -0.01728 0.00423 0.00510 -0.08126 0.04951 26 1PX -0.02367 -0.01070 0.00192 -0.07895 0.13133 27 1PY 0.25934 0.23582 0.25877 0.19541 -0.09199 28 1PZ -0.08874 0.59124 0.63790 -0.10976 -0.01979 29 11 H 1S -0.18567 -0.01111 0.00558 -0.12867 0.07295 30 12 H 1S 0.07103 0.07939 -0.03232 -0.01474 0.15957 31 13 H 1S -0.07092 0.07932 0.03230 -0.01483 -0.15955 32 14 H 1S 0.18561 -0.01112 -0.00557 -0.12867 -0.07292 33 15 H 1S 0.16848 -0.18276 -0.11108 -0.00161 -0.01118 34 16 H 1S -0.16840 -0.18281 0.11110 -0.00159 0.01145 21 22 23 24 25 V V V V V Eigenvalues -- 0.17040 0.17129 0.18696 0.20205 0.21170 1 1 C 1S -0.09767 -0.15064 -0.24575 -0.02944 -0.03744 2 1PX 0.05578 0.05656 -0.23939 0.00052 -0.11059 3 1PY -0.18547 -0.30887 -0.24125 -0.16631 -0.06207 4 1PZ -0.13812 -0.10275 -0.15611 0.33557 0.15711 5 2 H 1S 0.04914 -0.06409 0.02701 -0.31451 -0.14946 6 3 H 1S -0.10133 -0.00825 -0.09323 0.34306 0.14227 7 4 C 1S -0.09752 0.15066 0.24570 -0.02970 0.03738 8 1PX -0.05689 0.05726 -0.23876 -0.00062 -0.11064 9 1PY -0.18534 0.30855 0.24147 -0.16687 0.06294 10 1PZ -0.13833 0.10314 0.15694 0.33478 -0.15791 11 5 H 1S -0.10130 0.00836 0.09371 0.34264 -0.14308 12 6 H 1S 0.04916 0.06391 -0.02735 -0.31407 0.15042 13 7 C 1S -0.16965 0.15895 -0.07290 -0.05298 0.12192 14 1PX 0.12816 -0.20842 0.28895 0.03415 0.18686 15 1PY 0.31265 -0.19963 0.14482 0.05174 -0.10234 16 1PZ -0.09867 0.14307 0.00430 -0.03711 -0.03246 17 8 C 1S 0.24752 0.01286 0.17489 0.05649 -0.03189 18 1PX 0.30829 -0.02646 0.25131 0.20288 0.21228 19 1PY 0.08563 -0.47944 -0.00674 0.04233 -0.00874 20 1PZ -0.28468 0.00485 -0.23108 0.11924 0.31595 21 9 C 1S 0.24764 -0.01281 -0.17478 0.05663 0.03171 22 1PX -0.30822 -0.02536 0.25102 -0.20273 0.21230 23 1PY 0.08640 0.47950 0.00625 0.04260 0.00829 24 1PZ -0.28492 -0.00467 0.23123 0.11840 -0.31559 25 10 C 1S -0.16970 -0.15898 0.07281 -0.05305 -0.12205 26 1PX -0.12761 -0.20791 0.28854 -0.03410 0.18700 27 1PY 0.31310 0.20015 -0.14534 0.05198 0.10169 28 1PZ -0.09864 -0.14313 -0.00431 -0.03697 0.03260 29 11 H 1S -0.08689 -0.05796 0.13652 0.00808 0.06953 30 12 H 1S 0.03436 -0.02420 0.03974 0.19725 0.32354 31 13 H 1S 0.03458 0.02424 -0.03962 0.19680 -0.32319 32 14 H 1S -0.08680 0.05799 -0.13658 0.00813 -0.06921 33 15 H 1S 0.12173 0.01632 -0.11469 -0.18818 0.31345 34 16 H 1S 0.12173 -0.01639 0.11454 -0.18887 -0.31356 26 27 28 29 30 V V V V V Eigenvalues -- 0.21357 0.22904 0.23257 0.23270 0.23819 1 1 C 1S -0.08418 -0.01217 -0.12498 -0.07339 0.09024 2 1PX 0.02622 0.01165 0.05879 0.01017 -0.04070 3 1PY 0.12505 -0.17668 0.06575 0.15699 -0.06627 4 1PZ -0.17935 0.21734 0.15032 -0.30480 -0.00553 5 2 H 1S 0.26003 -0.21533 0.05105 0.31541 -0.09425 6 3 H 1S -0.08945 0.18580 0.21669 -0.18616 -0.07004 7 4 C 1S -0.08420 0.01200 -0.12901 0.06591 0.08991 8 1PX -0.02582 0.01174 -0.05915 0.00664 0.04051 9 1PY 0.12542 0.17694 0.07481 -0.15304 -0.06606 10 1PZ -0.17915 -0.21713 0.13170 0.31315 -0.00588 11 5 H 1S -0.08946 -0.18564 0.20488 0.19876 -0.06998 12 6 H 1S 0.26001 0.21546 0.06982 -0.31187 -0.09373 13 7 C 1S -0.13024 -0.38974 -0.15118 -0.21793 -0.24544 14 1PX 0.08584 -0.19911 0.12585 -0.08492 0.22402 15 1PY -0.09147 -0.01188 -0.14342 -0.16122 -0.10240 16 1PZ 0.02093 0.00726 0.08294 0.03976 0.03615 17 8 C 1S -0.05703 0.22864 -0.22161 0.08694 0.27054 18 1PX 0.25273 -0.01772 0.00769 0.02249 -0.15069 19 1PY 0.00996 0.05793 0.02076 -0.02075 0.12348 20 1PZ 0.23480 -0.01877 -0.27381 0.19138 0.02801 21 9 C 1S -0.05716 -0.22881 -0.21561 -0.10010 0.27057 22 1PX -0.25318 -0.01765 -0.00894 0.02205 0.15097 23 1PY 0.01046 -0.05800 0.01967 0.02226 0.12299 24 1PZ 0.23545 0.01835 -0.26173 -0.20742 0.02824 25 10 C 1S -0.12993 0.38975 -0.16448 0.20801 -0.24555 26 1PX -0.08636 -0.19907 -0.12057 -0.09230 -0.22425 27 1PY -0.09151 0.01226 -0.15243 0.15230 -0.10207 28 1PZ 0.02084 -0.00725 0.08506 -0.03466 0.03617 29 11 H 1S 0.21972 0.20580 0.28360 0.23908 0.35468 30 12 H 1S 0.34459 -0.17969 0.06431 0.00971 -0.28316 31 13 H 1S 0.34527 0.17950 0.06463 -0.00575 -0.28317 32 14 H 1S 0.21980 -0.20573 0.29755 -0.22098 0.35491 33 15 H 1S -0.21429 0.13333 0.35238 0.25185 -0.17851 34 16 H 1S -0.21356 -0.13285 0.36719 -0.23026 -0.17837 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24069 0.24218 0.24733 1 1 C 1S 0.34881 -0.11963 -0.38290 -0.08257 2 1PX -0.21278 0.07762 0.03546 -0.04084 3 1PY -0.11047 0.08928 0.14053 0.10544 4 1PZ -0.04668 0.10544 0.09129 0.10302 5 2 H 1S -0.30405 0.09854 0.29145 0.04693 6 3 H 1S -0.31189 0.19651 0.34318 0.12335 7 4 C 1S 0.34744 0.12257 0.38329 0.08274 8 1PX 0.21184 0.07913 0.03532 -0.04104 9 1PY -0.10985 -0.09035 -0.14064 -0.10537 10 1PZ -0.04617 -0.10595 -0.09155 -0.10311 11 5 H 1S -0.31007 -0.19911 -0.34356 -0.12351 12 6 H 1S -0.30279 -0.10117 -0.29177 -0.04710 13 7 C 1S -0.03607 0.16285 0.00516 -0.17667 14 1PX 0.02230 0.37541 -0.14573 -0.10943 15 1PY -0.04715 -0.21700 0.18658 -0.23183 16 1PZ 0.00925 0.09967 -0.06562 0.11819 17 8 C 1S -0.21051 0.06251 0.07375 -0.33542 18 1PX 0.09083 -0.25364 0.08786 0.10840 19 1PY 0.10173 -0.03874 -0.03946 -0.02346 20 1PZ -0.02090 -0.03657 -0.00374 -0.12539 21 9 C 1S -0.21004 -0.06398 -0.07377 0.33556 22 1PX -0.08862 -0.25422 0.08800 0.10844 23 1PY 0.10154 0.04019 0.03938 0.02318 24 1PZ -0.02106 0.03646 0.00384 0.12555 25 10 C 1S -0.03477 -0.16312 -0.00526 0.17670 26 1PX -0.02529 0.37575 -0.14628 -0.10883 27 1PY -0.04884 0.21578 -0.18632 0.23212 28 1PZ 0.01003 -0.09950 0.06558 -0.11825 29 11 H 1S 0.06281 0.23306 -0.20693 0.23632 30 12 H 1S 0.19483 -0.24601 0.01514 0.23769 31 13 H 1S 0.19296 0.24743 -0.01515 -0.23777 32 14 H 1S 0.06463 -0.23259 0.20710 -0.23637 33 15 H 1S 0.14743 0.00579 0.05182 -0.29746 34 16 H 1S 0.14757 -0.00487 -0.05184 0.29728 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08739 2 1PX -0.02024 0.99664 3 1PY -0.03531 0.02831 1.03200 4 1PZ -0.01278 0.01288 -0.03587 1.12752 5 2 H 1S 0.50967 -0.26849 -0.63169 0.49455 0.87775 6 3 H 1S 0.50559 -0.25665 -0.11688 -0.80013 0.01489 7 4 C 1S 0.20388 0.44188 0.03296 0.01641 -0.00775 8 1PX -0.44180 -0.74235 -0.02547 -0.01535 0.00801 9 1PY 0.03386 0.02719 0.09321 0.01136 -0.00515 10 1PZ 0.01676 0.01603 0.01133 0.06679 -0.00936 11 5 H 1S -0.00654 -0.00459 -0.00791 0.00295 0.03855 12 6 H 1S -0.00778 -0.00802 -0.00517 -0.00934 -0.02384 13 7 C 1S -0.00005 -0.00189 -0.00615 0.00747 0.03592 14 1PX -0.00292 0.00722 0.01057 -0.00786 -0.02680 15 1PY 0.00361 -0.00860 0.00587 -0.00017 -0.04294 16 1PZ 0.00257 0.00270 -0.02855 -0.00115 0.02095 17 8 C 1S 0.19896 -0.15483 0.38416 0.14541 -0.00896 18 1PX 0.20089 -0.04754 0.30736 0.11441 -0.00869 19 1PY -0.36106 0.26362 -0.51511 -0.23710 0.00119 20 1PZ -0.14837 0.10456 -0.23745 -0.02201 0.00213 21 9 C 1S -0.00075 -0.00427 -0.00697 -0.00345 0.01888 22 1PX 0.01090 0.02252 -0.00538 -0.00230 -0.01633 23 1PY -0.00227 0.02041 0.00877 0.00408 -0.03098 24 1PZ -0.00876 0.00420 -0.00312 -0.00147 -0.01276 25 10 C 1S -0.01993 -0.01335 -0.01368 -0.00573 0.00627 26 1PX 0.00322 -0.01595 0.01050 0.00526 -0.00195 27 1PY 0.02905 0.00784 0.02998 0.01220 -0.00871 28 1PZ 0.03021 -0.03475 0.06215 0.02152 -0.01450 29 11 H 1S 0.02545 -0.01833 0.04453 0.01636 -0.00908 30 12 H 1S -0.01082 -0.00504 -0.01097 -0.00161 0.00782 31 13 H 1S 0.03562 0.05812 0.00777 0.00440 -0.00557 32 14 H 1S 0.00823 0.00370 0.00447 0.00280 0.00724 33 15 H 1S -0.00689 0.00446 -0.01096 -0.00316 0.00454 34 16 H 1S 0.00263 0.00140 0.00153 -0.00914 -0.01737 6 7 8 9 10 6 3 H 1S 0.87164 7 4 C 1S -0.00655 1.08738 8 1PX 0.00457 0.02016 0.99649 9 1PY -0.00793 -0.03535 -0.02824 1.03218 10 1PZ 0.00292 -0.01284 -0.01289 -0.03591 1.12748 11 5 H 1S -0.02357 0.50558 0.25581 -0.11653 -0.80045 12 6 H 1S 0.03846 0.50968 0.26755 -0.63278 0.49365 13 7 C 1S -0.00028 -0.01994 0.01334 -0.01369 -0.00575 14 1PX 0.00056 -0.00315 -0.01603 -0.01041 -0.00523 15 1PY 0.00459 0.02908 -0.00775 0.03001 0.01225 16 1PZ 0.00982 0.03022 0.03493 0.06207 0.02154 17 8 C 1S 0.00084 -0.00075 0.00425 -0.00699 -0.00343 18 1PX 0.00175 -0.01090 0.02248 0.00535 0.00229 19 1PY 0.00526 -0.00225 -0.02045 0.00882 0.00405 20 1PZ 0.00732 -0.00874 -0.00420 -0.00313 -0.00149 21 9 C 1S 0.01976 0.19896 0.15573 0.38368 0.14570 22 1PX -0.01579 -0.20169 -0.04884 -0.30829 -0.11519 23 1PY -0.03119 -0.36052 -0.26467 -0.51349 -0.23723 24 1PZ -0.00835 -0.14859 -0.10529 -0.23752 -0.02232 25 10 C 1S 0.00346 -0.00005 0.00187 -0.00615 0.00747 26 1PX 0.00108 0.00292 0.00723 -0.01057 0.00786 27 1PY -0.00617 0.00359 0.00859 0.00585 -0.00019 28 1PZ -0.00601 0.00257 -0.00275 -0.02856 -0.00114 29 11 H 1S 0.00334 0.00824 -0.00369 0.00447 0.00281 30 12 H 1S -0.01483 0.03560 -0.05808 0.00789 0.00445 31 13 H 1S -0.00589 -0.01082 0.00502 -0.01097 -0.00163 32 14 H 1S 0.00254 0.02543 0.01843 0.04446 0.01639 33 15 H 1S 0.00232 0.00264 -0.00141 0.00154 -0.00914 34 16 H 1S 0.05938 -0.00685 -0.00456 -0.01096 -0.00318 11 12 13 14 15 11 5 H 1S 0.87162 12 6 H 1S 0.01489 0.87776 13 7 C 1S 0.00346 0.00629 1.11072 14 1PX -0.00109 0.00193 -0.04372 1.00406 15 1PY -0.00616 -0.00874 0.04577 -0.03254 1.02260 16 1PZ -0.00599 -0.01453 -0.01479 0.01172 -0.00478 17 8 C 1S 0.01970 0.01894 0.22970 -0.20261 -0.35687 18 1PX 0.01567 0.01630 0.24585 -0.11456 -0.31761 19 1PY -0.03114 -0.03111 0.37729 -0.31419 -0.40989 20 1PZ -0.00831 -0.01277 -0.16993 0.13792 0.25505 21 9 C 1S 0.00085 -0.00895 -0.00201 -0.00740 0.00439 22 1PX -0.00175 0.00869 0.01022 0.01806 0.01301 23 1PY 0.00527 0.00117 -0.00052 -0.02188 0.00441 24 1PZ 0.00732 0.00214 -0.00526 0.00499 -0.02486 25 10 C 1S -0.00032 0.03594 0.32295 0.50967 -0.00776 26 1PX -0.00059 0.02670 -0.50969 -0.60706 -0.00328 27 1PY 0.00464 -0.04302 -0.00657 0.00522 0.25043 28 1PZ 0.00976 0.02098 0.00503 -0.00328 0.29569 29 11 H 1S 0.00253 0.00725 0.57511 -0.43793 0.61480 30 12 H 1S -0.00587 -0.00559 -0.00734 -0.00175 0.00137 31 13 H 1S -0.01480 0.00776 0.03733 0.04674 0.01195 32 14 H 1S 0.00336 -0.00908 -0.01877 -0.02039 0.00312 33 15 H 1S 0.05941 -0.01733 0.00043 0.00415 -0.03871 34 16 H 1S 0.00231 0.00452 0.00340 0.00194 0.01687 16 17 18 19 20 16 1PZ 1.01892 17 8 C 1S 0.13741 1.08200 18 1PX 0.12801 -0.04082 1.07264 19 1PY 0.24005 -0.00477 -0.00405 0.98636 20 1PZ 0.04708 0.02588 0.04391 -0.00287 1.11388 21 9 C 1S -0.01158 -0.02973 -0.02089 0.00262 0.01218 22 1PX 0.00665 0.02089 0.00970 -0.00008 -0.01697 23 1PY -0.01848 0.00256 -0.00007 -0.05097 -0.00204 24 1PZ -0.05426 0.01218 0.01698 -0.00211 -0.01657 25 10 C 1S 0.00521 -0.00200 -0.01022 -0.00051 -0.00526 26 1PX 0.00353 0.00742 0.01808 0.02185 -0.00503 27 1PY 0.29566 0.00437 -0.01303 0.00440 -0.02486 28 1PZ 0.85290 -0.01158 -0.00667 -0.01846 -0.05427 29 11 H 1S -0.25516 -0.01875 -0.01320 -0.02411 0.01830 30 12 H 1S -0.01332 0.51185 -0.80237 0.02642 -0.25636 31 13 H 1S 0.03260 0.01047 0.00518 -0.00096 -0.00263 32 14 H 1S -0.00432 0.04481 0.04353 0.06660 -0.02686 33 15 H 1S -0.10021 0.00339 0.00837 0.00108 0.00658 34 16 H 1S 0.03662 0.50152 0.03777 -0.00015 0.84137 21 22 23 24 25 21 9 C 1S 1.08200 22 1PX 0.04081 1.07269 23 1PY -0.00487 0.00386 0.98636 24 1PZ 0.02591 -0.04394 -0.00280 1.11384 25 10 C 1S 0.22970 -0.24486 0.37793 -0.16993 1.11073 26 1PX 0.20172 -0.11295 0.31345 -0.13730 0.04384 27 1PY -0.35735 0.31678 -0.41150 0.25538 0.04568 28 1PZ 0.13744 -0.12745 0.24044 0.04705 -0.01477 29 11 H 1S 0.04481 -0.04336 0.06671 -0.02686 -0.01876 30 12 H 1S 0.01047 -0.00518 -0.00094 -0.00263 0.03734 31 13 H 1S 0.51185 0.80255 0.02457 -0.25594 -0.00734 32 14 H 1S -0.01874 0.01312 -0.02415 0.01830 0.57512 33 15 H 1S 0.50153 -0.03821 -0.00035 0.84134 0.00340 34 16 H 1S 0.00339 -0.00837 0.00109 0.00656 0.00044 26 27 28 29 30 26 1PX 1.00422 27 1PY 0.03258 1.02245 28 1PZ -0.01173 -0.00474 1.01892 29 11 H 1S 0.02040 0.00307 -0.00431 0.86539 30 12 H 1S -0.04672 0.01207 0.03261 -0.01618 0.87140 31 13 H 1S 0.00176 0.00138 -0.01331 -0.01162 0.00404 32 14 H 1S 0.43946 0.61376 -0.25502 -0.01303 -0.01162 33 15 H 1S -0.00192 0.01687 0.03660 0.00270 -0.00118 34 16 H 1S -0.00422 -0.03871 -0.10023 0.02998 0.01864 31 32 33 34 31 13 H 1S 0.87140 32 14 H 1S -0.01618 0.86539 33 15 H 1S 0.01864 0.03000 0.85908 34 16 H 1S -0.00117 0.00270 0.02379 0.85909 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08739 2 1PX 0.00000 0.99664 3 1PY 0.00000 0.00000 1.03200 4 1PZ 0.00000 0.00000 0.00000 1.12752 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.87775 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 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0.00000 1.12748 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 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0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.08200 22 1PX 0.00000 1.07269 23 1PY 0.00000 0.00000 0.98636 24 1PZ 0.00000 0.00000 0.00000 1.11384 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.11073 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.00422 27 1PY 0.00000 1.02245 28 1PZ 0.00000 0.00000 1.01892 29 11 H 1S 0.00000 0.00000 0.00000 0.86539 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87140 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.87140 32 14 H 1S 0.00000 0.86539 33 15 H 1S 0.00000 0.00000 0.85908 34 16 H 1S 0.00000 0.00000 0.00000 0.85909 Gross orbital populations: 1 1 1 C 1S 1.08739 2 1PX 0.99664 3 1PY 1.03200 4 1PZ 1.12752 5 2 H 1S 0.87775 6 3 H 1S 0.87164 7 4 C 1S 1.08738 8 1PX 0.99649 9 1PY 1.03218 10 1PZ 1.12748 11 5 H 1S 0.87162 12 6 H 1S 0.87776 13 7 C 1S 1.11072 14 1PX 1.00406 15 1PY 1.02260 16 1PZ 1.01892 17 8 C 1S 1.08200 18 1PX 1.07264 19 1PY 0.98636 20 1PZ 1.11388 21 9 C 1S 1.08200 22 1PX 1.07269 23 1PY 0.98636 24 1PZ 1.11384 25 10 C 1S 1.11073 26 1PX 1.00422 27 1PY 1.02245 28 1PZ 1.01892 29 11 H 1S 0.86539 30 12 H 1S 0.87140 31 13 H 1S 0.87140 32 14 H 1S 0.86539 33 15 H 1S 0.85908 34 16 H 1S 0.85909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243541 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877753 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871635 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243535 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871621 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877756 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156301 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254888 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.254886 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156316 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865393 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871402 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871404 0.000000 0.000000 0.000000 14 H 0.000000 0.865391 0.000000 0.000000 15 H 0.000000 0.000000 0.859084 0.000000 16 H 0.000000 0.000000 0.000000 0.859091 Mulliken charges: 1 1 C -0.243541 2 H 0.122247 3 H 0.128365 4 C -0.243535 5 H 0.128379 6 H 0.122244 7 C -0.156301 8 C -0.254888 9 C -0.254886 10 C -0.156316 11 H 0.134607 12 H 0.128598 13 H 0.128596 14 H 0.134609 15 H 0.140916 16 H 0.140909 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007070 4 C 0.007089 7 C -0.021695 8 C 0.014618 9 C 0.014625 10 C -0.021707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465309157360D+02 E-N=-2.511309224878D+02 KE=-2.116453160053D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075089 -1.102320 2 O -0.946654 -0.975137 3 O -0.944850 -0.963531 4 O -0.796566 -0.808407 5 O -0.757999 -0.774284 6 O -0.625960 -0.661276 7 O -0.616352 -0.613077 8 O -0.592565 -0.598003 9 O -0.512983 -0.471816 10 O -0.497596 -0.525331 11 O -0.495993 -0.488776 12 O -0.471815 -0.475544 13 O -0.469793 -0.482088 14 O -0.420440 -0.429125 15 O -0.416470 -0.418816 16 O -0.395576 -0.424550 17 O -0.348247 -0.370183 18 V 0.054431 -0.251980 19 V 0.147469 -0.186531 20 V 0.156869 -0.183715 21 V 0.170404 -0.193742 22 V 0.171293 -0.167644 23 V 0.186960 -0.185792 24 V 0.202051 -0.242542 25 V 0.211699 -0.222166 26 V 0.213573 -0.235153 27 V 0.229042 -0.223178 28 V 0.232566 -0.228058 29 V 0.232697 -0.216061 30 V 0.238189 -0.227290 31 V 0.240657 -0.235136 32 V 0.240685 -0.176966 33 V 0.242182 -0.231105 34 V 0.247332 -0.211740 Total kinetic energy from orbitals=-2.116453160053D+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 0.000001520 0.000068769 0.000116125 2 1 0.000052011 -0.000013171 -0.000004982 3 1 -0.000008413 -0.000016666 0.000080221 4 6 0.000001969 -0.000069253 0.000115787 5 1 -0.000008367 0.000016808 0.000080917 6 1 0.000052085 0.000013675 -0.000005078 7 6 0.000010756 0.000093555 0.000175796 8 6 0.000016133 0.000210990 -0.000190621 9 6 0.000016502 -0.000211415 -0.000190557 10 6 0.000011472 -0.000092837 0.000175731 11 1 -0.000055184 -0.000036797 0.000072363 12 1 -0.000001144 -0.000219580 -0.000015137 13 1 -0.000002520 0.000219830 -0.000015093 14 1 -0.000055075 0.000036178 0.000072126 15 1 -0.000015584 -0.000075325 -0.000233871 16 1 -0.000016162 0.000075238 -0.000233726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233871 RMS 0.000105582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235273 RMS 0.000076892 Search for a local minimum. Step number 1 out of a maximum of 99 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 --- 0.00282 0.00710 0.01303 0.01382 0.01879 Eigenvalues --- 0.02787 0.02930 0.03638 0.04451 0.04736 Eigenvalues --- 0.05089 0.05791 0.05806 0.07850 0.08590 Eigenvalues --- 0.08595 0.09241 0.09262 0.09982 0.11765 Eigenvalues --- 0.12498 0.16000 0.16000 0.19493 0.20587 Eigenvalues --- 0.21871 0.27068 0.27159 0.28472 0.30440 Eigenvalues --- 0.31862 0.32468 0.32469 0.32848 0.32849 Eigenvalues --- 0.33011 0.33011 0.33064 0.33065 0.35495 Eigenvalues --- 0.35496 0.55100 RFO step: Lambda=-1.74154516D-05 EMin= 2.82111276D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00573303 RMS(Int)= 0.00001677 Iteration 2 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R2 2.09318 -0.00008 0.00000 -0.00023 -0.00023 2.09295 R3 2.91189 0.00008 0.00000 0.00025 0.00025 2.91214 R4 2.91095 -0.00008 0.00000 -0.00027 -0.00027 2.91068 R5 2.09319 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R6 2.08938 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R7 2.91093 -0.00008 0.00000 -0.00027 -0.00027 2.91065 R8 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R9 2.52815 0.00008 0.00000 0.00016 0.00016 2.52830 R10 2.04879 -0.00009 0.00000 -0.00025 -0.00025 2.04854 R11 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08970 R12 2.09996 -0.00024 0.00000 -0.00072 -0.00072 2.09923 R13 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R14 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R15 2.09994 -0.00024 0.00000 -0.00072 -0.00072 2.09922 R16 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 A1 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84911 A2 1.91485 0.00006 0.00000 -0.00026 -0.00025 1.91460 A3 1.90305 -0.00003 0.00000 -0.00067 -0.00066 1.90239 A4 1.89812 -0.00007 0.00000 -0.00056 -0.00056 1.89757 A5 1.89450 0.00002 0.00000 -0.00028 -0.00028 1.89422 A6 1.99791 0.00002 0.00000 0.00199 0.00197 1.99988 A7 1.89816 -0.00007 0.00000 -0.00056 -0.00056 1.89760 A8 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91461 A9 1.99782 0.00002 0.00000 0.00199 0.00197 1.99979 A10 1.84952 0.00000 0.00000 -0.00039 -0.00039 1.84913 A11 1.89447 0.00002 0.00000 -0.00028 -0.00028 1.89419 A12 1.90312 -0.00003 0.00000 -0.00067 -0.00066 1.90246 A13 2.08607 0.00003 0.00000 0.00218 0.00216 2.08823 A14 2.04264 -0.00003 0.00000 -0.00118 -0.00117 2.04147 A15 2.15447 0.00000 0.00000 -0.00099 -0.00099 2.15348 A16 1.94590 0.00007 0.00000 0.00220 0.00219 1.94809 A17 1.91457 0.00002 0.00000 -0.00032 -0.00031 1.91426 A18 1.91155 -0.00006 0.00000 -0.00063 -0.00062 1.91092 A19 1.94092 0.00001 0.00000 -0.00060 -0.00059 1.94033 A20 1.89756 -0.00006 0.00000 -0.00040 -0.00040 1.89715 A21 1.85070 0.00001 0.00000 -0.00041 -0.00041 1.85029 A22 1.94567 0.00007 0.00000 0.00220 0.00219 1.94786 A23 1.91462 0.00002 0.00000 -0.00032 -0.00031 1.91430 A24 1.91160 -0.00006 0.00000 -0.00063 -0.00062 1.91098 A25 1.94096 0.00001 0.00000 -0.00060 -0.00059 1.94037 A26 1.89765 -0.00006 0.00000 -0.00040 -0.00040 1.89725 A27 1.85072 0.00001 0.00000 -0.00041 -0.00041 1.85031 A28 2.08601 0.00003 0.00000 0.00218 0.00216 2.08818 A29 2.15449 0.00000 0.00000 -0.00099 -0.00099 2.15350 A30 2.04268 -0.00003 0.00000 -0.00118 -0.00117 2.04151 D1 2.01673 0.00000 0.00000 -0.00091 -0.00091 2.01582 D2 0.00107 0.00000 0.00000 0.00001 0.00001 0.00109 D3 -2.14466 -0.00002 0.00000 -0.00034 -0.00034 -2.14500 D4 0.00111 0.00000 0.00000 0.00001 0.00001 0.00113 D5 -2.01454 0.00000 0.00000 0.00093 0.00093 -2.01361 D6 2.12292 -0.00002 0.00000 0.00058 0.00057 2.12349 D7 -2.12076 0.00002 0.00000 -0.00055 -0.00055 -2.12131 D8 2.14678 0.00002 0.00000 0.00037 0.00037 2.14714 D9 0.00104 0.00000 0.00000 0.00001 0.00001 0.00106 D10 2.85736 -0.00008 0.00000 -0.00772 -0.00772 2.84964 D11 -1.26801 0.00000 0.00000 -0.00719 -0.00719 -1.27520 D12 0.75646 -0.00001 0.00000 -0.00821 -0.00821 0.74825 D13 -1.41856 -0.00008 0.00000 -0.00869 -0.00869 -1.42725 D14 0.73926 -0.00001 0.00000 -0.00816 -0.00815 0.73110 D15 2.76373 -0.00002 0.00000 -0.00918 -0.00918 2.75455 D16 0.70530 -0.00015 0.00000 -0.00828 -0.00829 0.69701 D17 2.86312 -0.00007 0.00000 -0.00775 -0.00775 2.85537 D18 -1.39560 -0.00008 0.00000 -0.00878 -0.00878 -1.40437 D19 -0.70682 0.00015 0.00000 0.00826 0.00827 -0.69855 D20 -2.86456 0.00007 0.00000 0.00773 0.00773 -2.85682 D21 1.39408 0.00008 0.00000 0.00876 0.00876 1.40284 D22 1.41700 0.00008 0.00000 0.00867 0.00867 1.42568 D23 -0.74074 0.00001 0.00000 0.00814 0.00814 -0.73260 D24 -2.76529 0.00002 0.00000 0.00917 0.00916 -2.75612 D25 -2.85888 0.00008 0.00000 0.00771 0.00771 -2.85117 D26 1.26657 0.00000 0.00000 0.00717 0.00717 1.27374 D27 -0.75798 0.00001 0.00000 0.00820 0.00820 -0.74979 D28 -0.74582 0.00015 0.00000 0.00867 0.00867 -0.73715 D29 -2.88863 0.00007 0.00000 0.00793 0.00793 -2.88069 D30 1.36328 0.00009 0.00000 0.00901 0.00901 1.37228 D31 2.39752 0.00010 0.00000 0.00651 0.00651 2.40403 D32 0.25471 0.00001 0.00000 0.00577 0.00578 0.26049 D33 -1.77657 0.00003 0.00000 0.00685 0.00685 -1.76972 D34 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D35 -3.13972 -0.00006 0.00000 -0.00230 -0.00230 3.14116 D36 3.13987 0.00006 0.00000 0.00230 0.00230 -3.14101 D37 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D38 0.74609 -0.00015 0.00000 -0.00866 -0.00866 0.73743 D39 -2.39712 -0.00010 0.00000 -0.00650 -0.00651 -2.40362 D40 2.88881 -0.00007 0.00000 -0.00792 -0.00793 2.88089 D41 -0.25440 -0.00001 0.00000 -0.00577 -0.00577 -0.26017 D42 -1.36298 -0.00009 0.00000 -0.00900 -0.00900 -1.37199 D43 1.77699 -0.00003 0.00000 -0.00684 -0.00684 1.77015 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021744 0.001800 NO RMS Displacement 0.005730 0.001200 NO Predicted change in Energy=-8.780033D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250534 0.766578 -0.090490 2 1 0 -2.050602 1.136304 0.576978 3 1 0 -1.513246 1.121713 -1.106120 4 6 0 -1.245495 -0.774453 -0.091228 5 1 0 -1.504735 -1.130356 -1.107485 6 1 0 -2.043843 -1.150055 0.575010 7 6 0 1.257952 0.672895 -0.253044 8 6 0 0.085596 1.411558 0.323241 9 6 0 0.094433 -1.410944 0.323315 10 6 0 1.262199 -0.665018 -0.252938 11 1 0 2.067868 1.271949 -0.653432 12 1 0 0.095382 2.474988 0.020163 13 1 0 0.111029 -2.474395 0.020620 14 1 0 2.075893 -1.258996 -0.653218 15 1 0 0.180112 -1.406166 1.430855 16 1 0 0.171712 1.407737 1.430757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105585 0.000000 3 H 1.107539 1.766857 0.000000 4 C 1.541040 2.178461 2.167289 0.000000 5 H 2.167316 2.876307 2.252086 1.107543 0.000000 6 H 2.178465 2.286370 2.875528 1.105581 1.766866 7 C 2.515493 3.442414 2.934061 2.896247 3.407965 8 C 1.540265 2.168752 2.164112 2.592726 3.322267 9 C 2.592639 3.339759 3.322991 1.540251 2.164083 10 C 2.896496 3.861110 3.409314 2.515284 2.933038 11 H 3.403542 4.300477 3.612738 3.934744 4.329056 12 H 2.177705 2.589858 2.384859 3.516991 4.102496 13 H 3.517116 4.244918 4.103633 2.177721 2.385321 14 H 3.935064 4.927353 4.330683 3.403267 3.611620 15 H 3.013645 3.488459 3.961550 2.179026 3.059077 16 H 2.179005 2.396100 3.058863 3.014444 3.961700 6 7 8 9 10 6 H 0.000000 7 C 3.861434 0.000000 8 C 3.340622 1.500715 0.000000 9 C 2.168786 2.455271 2.822516 0.000000 10 C 3.442480 1.337920 2.455309 1.500717 0.000000 11 H 4.927610 1.084039 2.214223 3.470793 2.135730 12 H 4.245595 2.161886 1.105819 3.897739 3.360905 13 H 2.589343 3.360917 3.897801 1.105815 2.161914 14 H 4.300306 2.135737 3.470823 2.214247 1.084035 15 H 2.396672 2.884398 3.029077 1.110859 2.134331 16 H 3.490457 2.134267 1.110866 3.029417 2.884494 11 12 13 14 15 11 H 0.000000 12 H 2.406602 0.000000 13 H 4.280030 4.949408 0.000000 14 H 2.530958 4.280012 2.406645 0.000000 15 H 3.883320 4.130446 1.770494 2.821171 0.000000 16 H 2.820938 1.770488 4.130753 3.883340 2.813916 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -0.771854 -1.212233 -0.178589 2 1 0 -1.145088 -2.053698 0.433745 3 1 0 -1.127949 -1.404694 -1.209510 4 6 0 0.769185 -1.213723 -0.179193 5 1 0 1.124136 -1.405709 -1.210601 6 1 0 1.141280 -2.056567 0.431930 7 6 0 -0.667457 1.301085 -0.172484 8 6 0 -1.411197 0.095864 0.323942 9 6 0 1.411317 0.092646 0.324233 10 6 0 0.670463 1.299613 -0.172272 11 1 0 -1.262993 2.138586 -0.517550 12 1 0 -2.474529 0.130495 0.022345 13 1 0 2.474875 0.124982 0.023192 14 1 0 1.267964 2.135790 -0.517136 15 1 0 1.406735 0.103843 1.435026 16 1 0 -1.407179 0.107462 1.434740 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128076 4.6016612 2.5870869 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5042992055 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000000 -0.000038 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = -0.177222176211E-02 A.U. after 9 cycles NFock= 8 Conv=0.90D-08 -V/T= 0.9999 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 0.000046214 -0.000075567 0.000031981 2 1 -0.000013017 -0.000024420 0.000039686 3 1 -0.000019864 -0.000005603 -0.000014290 4 6 0.000045804 0.000075768 0.000031698 5 1 -0.000019653 0.000005596 -0.000014217 6 1 -0.000013350 0.000024254 0.000039642 7 6 -0.000185691 -0.000175965 -0.000031690 8 6 0.000044224 -0.000105036 -0.000047462 9 6 0.000043447 0.000105335 -0.000047306 10 6 -0.000186906 0.000174702 -0.000032004 11 1 0.000098519 0.000025085 0.000100995 12 1 -0.000004718 -0.000014932 -0.000086314 13 1 -0.000004775 0.000014921 -0.000086246 14 1 0.000098677 -0.000024518 0.000100933 15 1 0.000035724 -0.000047708 0.000007296 16 1 0.000035365 0.000048087 0.000007295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186906 RMS 0.000072269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200900 RMS 0.000042729 Search for a local minimum. Step number 2 out of a maximum of 99 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= -1.26D-05 DEPred=-8.78D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 5.0454D-01 1.3261D-01 Trust test= 1.43D+00 RLast= 4.42D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00281 0.00308 0.01302 0.01548 0.01878 Eigenvalues --- 0.02784 0.02997 0.03625 0.04597 0.04733 Eigenvalues --- 0.05079 0.05745 0.05800 0.07871 0.08614 Eigenvalues --- 0.08643 0.09272 0.09281 0.09995 0.11782 Eigenvalues --- 0.12525 0.16000 0.16008 0.19540 0.20619 Eigenvalues --- 0.21843 0.27080 0.27261 0.28577 0.30462 Eigenvalues --- 0.31566 0.32468 0.32672 0.32848 0.32879 Eigenvalues --- 0.33011 0.33050 0.33064 0.34015 0.35495 Eigenvalues --- 0.36080 0.56124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.97152428D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81803 -0.81803 Iteration 1 RMS(Cart)= 0.00791849 RMS(Int)= 0.00003169 Iteration 2 RMS(Cart)= 0.00003841 RMS(Int)= 0.00001076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R2 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09293 R3 2.91214 -0.00013 0.00021 -0.00088 -0.00067 2.91147 R4 2.91068 -0.00004 -0.00022 -0.00011 -0.00033 2.91035 R5 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R6 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R7 2.91065 -0.00004 -0.00022 -0.00011 -0.00033 2.91032 R8 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R9 2.52830 -0.00020 0.00013 -0.00071 -0.00058 2.52772 R10 2.04854 0.00005 -0.00020 0.00035 0.00015 2.04869 R11 2.08970 0.00001 -0.00051 0.00029 -0.00022 2.08947 R12 2.09923 0.00001 -0.00059 0.00034 -0.00026 2.09898 R13 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R14 2.08969 0.00001 -0.00052 0.00029 -0.00022 2.08947 R15 2.09922 0.00001 -0.00059 0.00034 -0.00026 2.09896 R16 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 A1 1.84911 0.00000 -0.00032 0.00015 -0.00018 1.84893 A2 1.91460 0.00001 -0.00021 -0.00070 -0.00090 1.91370 A3 1.90239 0.00001 -0.00054 -0.00016 -0.00069 1.90170 A4 1.89757 -0.00002 -0.00046 -0.00023 -0.00067 1.89689 A5 1.89422 0.00003 -0.00023 0.00029 0.00007 1.89429 A6 1.99988 -0.00002 0.00161 0.00063 0.00220 2.00208 A7 1.89760 -0.00002 -0.00046 -0.00023 -0.00067 1.89693 A8 1.91461 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A9 1.99979 -0.00002 0.00161 0.00062 0.00220 2.00199 A10 1.84913 0.00000 -0.00032 0.00015 -0.00018 1.84895 A11 1.89419 0.00003 -0.00023 0.00029 0.00007 1.89427 A12 1.90246 0.00001 -0.00054 -0.00016 -0.00069 1.90177 A13 2.08823 0.00001 0.00177 0.00073 0.00246 2.09069 A14 2.04147 0.00000 -0.00096 -0.00029 -0.00123 2.04024 A15 2.15348 -0.00001 -0.00081 -0.00044 -0.00123 2.15225 A16 1.94809 0.00005 0.00179 0.00102 0.00278 1.95087 A17 1.91426 -0.00001 -0.00026 -0.00063 -0.00088 1.91339 A18 1.91092 0.00000 -0.00051 0.00047 -0.00003 1.91089 A19 1.94033 -0.00002 -0.00048 -0.00093 -0.00140 1.93893 A20 1.89715 -0.00004 -0.00033 -0.00012 -0.00044 1.89671 A21 1.85029 0.00002 -0.00033 0.00017 -0.00017 1.85012 A22 1.94786 0.00005 0.00179 0.00101 0.00277 1.95063 A23 1.91430 -0.00001 -0.00026 -0.00063 -0.00087 1.91343 A24 1.91098 0.00000 -0.00051 0.00048 -0.00003 1.91094 A25 1.94037 -0.00002 -0.00048 -0.00093 -0.00140 1.93897 A26 1.89725 -0.00004 -0.00033 -0.00012 -0.00044 1.89680 A27 1.85031 0.00002 -0.00033 0.00017 -0.00017 1.85014 A28 2.08818 0.00001 0.00177 0.00073 0.00246 2.09063 A29 2.15350 -0.00001 -0.00081 -0.00044 -0.00123 2.15227 A30 2.04151 0.00000 -0.00096 -0.00029 -0.00123 2.04028 D1 2.01582 0.00000 -0.00074 -0.00030 -0.00104 2.01478 D2 0.00109 0.00000 0.00001 0.00003 0.00004 0.00113 D3 -2.14500 0.00000 -0.00028 0.00033 0.00005 -2.14495 D4 0.00113 0.00000 0.00001 0.00003 0.00004 0.00117 D5 -2.01361 0.00000 0.00076 0.00037 0.00112 -2.01249 D6 2.12349 0.00000 0.00047 0.00067 0.00113 2.12462 D7 -2.12131 0.00000 -0.00045 -0.00060 -0.00105 -2.12236 D8 2.14714 0.00000 0.00030 -0.00027 0.00003 2.14717 D9 0.00106 0.00000 0.00001 0.00003 0.00004 0.00110 D10 2.84964 -0.00004 -0.00632 -0.00371 -0.01004 2.83960 D11 -1.27520 -0.00003 -0.00588 -0.00464 -0.01053 -1.28572 D12 0.74825 -0.00002 -0.00672 -0.00453 -0.01125 0.73700 D13 -1.42725 -0.00002 -0.00711 -0.00347 -0.01058 -1.43783 D14 0.73110 -0.00001 -0.00667 -0.00440 -0.01107 0.72003 D15 2.75455 0.00000 -0.00751 -0.00429 -0.01179 2.74276 D16 0.69701 -0.00005 -0.00678 -0.00312 -0.00990 0.68711 D17 2.85537 -0.00004 -0.00634 -0.00405 -0.01039 2.84497 D18 -1.40437 -0.00003 -0.00718 -0.00394 -0.01111 -1.41549 D19 -0.69855 0.00004 0.00676 0.00307 0.00984 -0.68871 D20 -2.85682 0.00004 0.00632 0.00400 0.01033 -2.84649 D21 1.40284 0.00003 0.00716 0.00389 0.01105 1.41389 D22 1.42568 0.00002 0.00710 0.00342 0.01052 1.43619 D23 -0.73260 0.00001 0.00666 0.00435 0.01101 -0.72159 D24 -2.75612 0.00000 0.00750 0.00424 0.01173 -2.74439 D25 -2.85117 0.00004 0.00631 0.00367 0.00998 -2.84119 D26 1.27374 0.00003 0.00587 0.00460 0.01047 1.28421 D27 -0.74979 0.00002 0.00671 0.00449 0.01119 -0.73860 D28 -0.73715 0.00004 0.00709 0.00324 0.01034 -0.72681 D29 -2.88069 0.00002 0.00649 0.00400 0.01049 -2.87020 D30 1.37228 0.00004 0.00737 0.00439 0.01176 1.38405 D31 2.40403 0.00007 0.00533 0.00914 0.01448 2.41850 D32 0.26049 0.00006 0.00472 0.00990 0.01463 0.27511 D33 -1.76972 0.00007 0.00560 0.01030 0.01589 -1.75383 D34 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D35 3.14116 0.00004 -0.00188 0.00630 0.00441 -3.13761 D36 -3.14101 -0.00004 0.00189 -0.00630 -0.00441 3.13777 D37 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D38 0.73743 -0.00004 -0.00709 -0.00323 -0.01033 0.72710 D39 -2.40362 -0.00007 -0.00532 -0.00913 -0.01446 -2.41808 D40 2.88089 -0.00002 -0.00648 -0.00399 -0.01048 2.87041 D41 -0.26017 -0.00006 -0.00472 -0.00989 -0.01461 -0.27478 D42 -1.37199 -0.00004 -0.00736 -0.00438 -0.01175 -1.38373 D43 1.77015 -0.00007 -0.00560 -0.01028 -0.01588 1.75427 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.029407 0.001800 NO RMS Displacement 0.007914 0.001200 NO Predicted change in Energy=-6.974659D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251395 0.766397 -0.088517 2 1 0 -2.048498 1.135201 0.583066 3 1 0 -1.520186 1.120817 -1.102798 4 6 0 -1.246353 -0.774279 -0.089279 5 1 0 -1.511636 -1.129478 -1.104213 6 1 0 -2.041773 -1.148965 0.581035 7 6 0 1.259028 0.672741 -0.249969 8 6 0 0.085206 1.414388 0.318281 9 6 0 0.094057 -1.413775 0.318366 10 6 0 1.263273 -0.664864 -0.249857 11 1 0 2.073804 1.270735 -0.642212 12 1 0 0.094653 2.474621 0.004601 13 1 0 0.110301 -2.474041 0.005091 14 1 0 2.081819 -1.257757 -0.641986 15 1 0 0.179946 -1.420274 1.425744 16 1 0 0.171474 1.421872 1.425631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105628 0.000000 3 H 1.107532 1.766765 0.000000 4 C 1.540685 2.177520 2.166470 0.000000 5 H 2.166497 2.874701 2.250312 1.107535 0.000000 6 H 2.177524 2.284176 2.873892 1.105623 1.766774 7 C 2.517352 3.442026 2.941449 2.897693 3.413840 8 C 1.540090 2.168120 2.164008 2.594112 3.323349 9 C 2.594021 3.340342 3.324100 1.540074 2.163979 10 C 2.897947 3.860288 3.415232 2.517138 2.940393 11 H 3.408502 4.302680 3.626484 3.938434 4.339338 12 H 2.176820 2.592637 2.380510 3.516029 4.098679 13 H 3.516165 4.245126 4.099867 2.176834 2.380984 14 H 3.938762 4.928135 4.341014 3.408220 3.625331 15 H 3.020472 3.493783 3.967508 2.178746 3.057237 16 H 2.178725 2.391729 3.057008 3.021301 3.967664 6 7 8 9 10 6 H 0.000000 7 C 3.860631 0.000000 8 C 3.341235 1.500269 0.000000 9 C 2.168153 2.456362 2.828177 0.000000 10 C 3.442102 1.337612 2.456403 1.500271 0.000000 11 H 4.928413 1.084118 2.213077 3.471125 2.134818 12 H 4.245817 2.160404 1.105702 3.901035 3.359581 13 H 2.592096 3.359593 3.901102 1.105698 2.160431 14 H 4.302514 2.134827 3.471158 2.213101 1.084115 15 H 2.392316 2.890181 3.044792 1.110723 2.133514 16 H 3.495855 2.133450 1.110730 3.045148 2.890286 11 12 13 14 15 11 H 0.000000 12 H 2.405150 0.000000 13 H 4.277580 4.948686 0.000000 14 H 2.528505 4.277563 2.405190 0.000000 15 H 3.886473 4.146942 1.770178 2.814079 0.000000 16 H 2.813837 1.770171 4.147266 3.886498 2.842159 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -0.771679 -1.213331 -0.175698 2 1 0 -1.143979 -2.051611 0.441628 3 1 0 -1.127087 -1.412796 -1.205517 4 6 0 0.769004 -1.214818 -0.176326 5 1 0 1.123224 -1.413764 -1.206657 6 1 0 1.140194 -2.054505 0.439748 7 6 0 -0.667298 1.301851 -0.170428 8 6 0 -1.414028 0.096121 0.318875 9 6 0 1.414147 0.092888 0.319176 10 6 0 0.670313 1.300376 -0.170209 11 1 0 -1.261753 2.143374 -0.507730 12 1 0 -2.474163 0.130857 0.006650 13 1 0 2.474520 0.125339 0.007527 14 1 0 1.266750 2.140576 -0.507304 15 1 0 1.420844 0.105168 1.429811 16 1 0 -1.421312 0.108840 1.429508 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100493 4.6013663 2.5814649 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4775960031 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000317 0.000000 0.000001 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = -0.177978005604E-02 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9999 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 0.000054415 0.000017800 0.000005675 2 1 -0.000053548 0.000024466 0.000041551 3 1 0.000003362 0.000033286 -0.000047286 4 6 0.000054403 -0.000017213 0.000005321 5 1 0.000003960 -0.000033255 -0.000047716 6 1 -0.000053795 -0.000025010 0.000041279 7 6 -0.000029296 -0.000033568 0.000037609 8 6 -0.000089187 -0.000155041 -0.000018250 9 6 -0.000089974 0.000154423 -0.000017682 10 6 -0.000029264 0.000033249 0.000036989 11 1 0.000093460 0.000069809 -0.000041293 12 1 -0.000029724 0.000153337 -0.000080819 13 1 -0.000028836 -0.000153767 -0.000080606 14 1 0.000093711 -0.000068996 -0.000041277 15 1 0.000050110 -0.000002417 0.000103295 16 1 0.000050203 0.000002896 0.000103210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155041 RMS 0.000066755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169863 RMS 0.000042044 Search for a local minimum. Step number 3 out of a maximum of 99 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= -7.56D-06 DEPred=-6.97D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.50D-02 DXNew= 5.0454D-01 1.9512D-01 Trust test= 1.08D+00 RLast= 6.50D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00264 0.00280 0.01299 0.01550 0.01876 Eigenvalues --- 0.02781 0.02967 0.03610 0.04612 0.04730 Eigenvalues --- 0.05079 0.05721 0.05792 0.07896 0.08635 Eigenvalues --- 0.08678 0.09294 0.09305 0.10029 0.11803 Eigenvalues --- 0.12649 0.16000 0.16008 0.19594 0.20659 Eigenvalues --- 0.21824 0.27094 0.27301 0.28577 0.30489 Eigenvalues --- 0.32021 0.32468 0.32680 0.32848 0.32889 Eigenvalues --- 0.33011 0.33047 0.33064 0.34499 0.35495 Eigenvalues --- 0.37235 0.56195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.96852441D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06452 -0.00587 -0.05865 Iteration 1 RMS(Cart)= 0.00132696 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R2 2.09293 0.00005 -0.00001 0.00017 0.00016 2.09309 R3 2.91147 0.00006 -0.00003 0.00017 0.00014 2.91161 R4 2.91035 -0.00001 -0.00004 -0.00006 -0.00009 2.91025 R5 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09310 R6 2.08933 0.00007 0.00000 0.00023 0.00023 2.08955 R7 2.91032 -0.00001 -0.00004 -0.00006 -0.00010 2.91022 R8 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R9 2.52772 0.00006 -0.00003 0.00011 0.00008 2.52780 R10 2.04869 0.00012 0.00000 0.00037 0.00036 2.04905 R11 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08997 R12 2.09898 0.00011 -0.00006 0.00035 0.00029 2.09926 R13 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83524 R14 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R15 2.09896 0.00011 -0.00006 0.00035 0.00029 2.09925 R16 2.04868 0.00012 0.00000 0.00037 0.00036 2.04904 A1 1.84893 0.00000 -0.00003 0.00000 -0.00004 1.84889 A2 1.91370 0.00000 -0.00007 0.00005 -0.00002 1.91368 A3 1.90170 0.00001 -0.00008 0.00005 -0.00003 1.90168 A4 1.89689 0.00002 -0.00008 0.00005 -0.00003 1.89687 A5 1.89429 -0.00002 -0.00001 -0.00027 -0.00028 1.89401 A6 2.00208 0.00000 0.00026 0.00011 0.00037 2.00245 A7 1.89693 0.00002 -0.00008 0.00005 -0.00002 1.89690 A8 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A9 2.00199 0.00000 0.00026 0.00011 0.00036 2.00235 A10 1.84895 0.00000 -0.00003 0.00000 -0.00004 1.84891 A11 1.89427 -0.00002 -0.00001 -0.00028 -0.00029 1.89398 A12 1.90177 0.00001 -0.00008 0.00006 -0.00003 1.90174 A13 2.09069 -0.00002 0.00029 0.00008 0.00036 2.09105 A14 2.04024 0.00001 -0.00015 -0.00005 -0.00020 2.04004 A15 2.15225 0.00001 -0.00014 -0.00003 -0.00016 2.15209 A16 1.95087 0.00002 0.00031 0.00021 0.00051 1.95138 A17 1.91339 -0.00004 -0.00007 -0.00048 -0.00055 1.91284 A18 1.91089 0.00003 -0.00004 0.00042 0.00038 1.91127 A19 1.93893 0.00001 -0.00012 -0.00007 -0.00020 1.93874 A20 1.89671 -0.00003 -0.00005 -0.00021 -0.00026 1.89645 A21 1.85012 0.00001 -0.00004 0.00014 0.00011 1.85023 A22 1.95063 0.00002 0.00031 0.00020 0.00050 1.95113 A23 1.91343 -0.00004 -0.00007 -0.00048 -0.00055 1.91288 A24 1.91094 0.00003 -0.00004 0.00042 0.00038 1.91133 A25 1.93897 0.00001 -0.00012 -0.00007 -0.00019 1.93878 A26 1.89680 -0.00003 -0.00005 -0.00021 -0.00026 1.89654 A27 1.85014 0.00001 -0.00003 0.00014 0.00011 1.85025 A28 2.09063 -0.00002 0.00029 0.00008 0.00036 2.09099 A29 2.15227 0.00001 -0.00014 -0.00003 -0.00016 2.15211 A30 2.04028 0.00001 -0.00015 -0.00005 -0.00020 2.04008 D1 2.01478 0.00001 -0.00012 0.00009 -0.00003 2.01475 D2 0.00113 0.00000 0.00000 0.00004 0.00004 0.00116 D3 -2.14495 0.00000 -0.00002 -0.00015 -0.00017 -2.14512 D4 0.00117 0.00000 0.00000 0.00004 0.00004 0.00121 D5 -2.01249 -0.00001 0.00013 -0.00001 0.00011 -2.01238 D6 2.12462 -0.00001 0.00011 -0.00021 -0.00010 2.12452 D7 -2.12236 0.00001 -0.00010 0.00028 0.00018 -2.12218 D8 2.14717 0.00000 0.00002 0.00023 0.00025 2.14743 D9 0.00110 0.00000 0.00000 0.00004 0.00004 0.00114 D10 2.83960 0.00000 -0.00110 -0.00035 -0.00145 2.83815 D11 -1.28572 0.00000 -0.00110 -0.00064 -0.00174 -1.28746 D12 0.73700 0.00001 -0.00121 -0.00050 -0.00171 0.73529 D13 -1.43783 0.00000 -0.00119 -0.00047 -0.00166 -1.43949 D14 0.72003 -0.00001 -0.00119 -0.00076 -0.00195 0.71808 D15 2.74276 0.00000 -0.00130 -0.00062 -0.00192 2.74084 D16 0.68711 0.00000 -0.00112 -0.00053 -0.00166 0.68545 D17 2.84497 0.00000 -0.00112 -0.00082 -0.00195 2.84302 D18 -1.41549 0.00001 -0.00123 -0.00068 -0.00192 -1.41740 D19 -0.68871 0.00000 0.00112 0.00048 0.00160 -0.68711 D20 -2.84649 0.00000 0.00112 0.00077 0.00189 -2.84460 D21 1.41389 -0.00001 0.00123 0.00063 0.00186 1.41574 D22 1.43619 0.00000 0.00119 0.00042 0.00160 1.43780 D23 -0.72159 0.00001 0.00119 0.00071 0.00190 -0.71969 D24 -2.74439 0.00000 0.00129 0.00057 0.00186 -2.74254 D25 -2.84119 0.00000 0.00110 0.00030 0.00139 -2.83980 D26 1.28421 0.00000 0.00110 0.00059 0.00168 1.28589 D27 -0.73860 -0.00001 0.00120 0.00045 0.00165 -0.73695 D28 -0.72681 0.00000 0.00118 0.00056 0.00174 -0.72508 D29 -2.87020 0.00003 0.00114 0.00108 0.00222 -2.86798 D30 1.38405 0.00003 0.00129 0.00107 0.00236 1.38640 D31 2.41850 -0.00001 0.00132 0.00039 0.00171 2.42021 D32 0.27511 0.00002 0.00128 0.00091 0.00219 0.27730 D33 -1.75383 0.00002 0.00143 0.00090 0.00233 -1.75150 D34 0.00015 0.00000 0.00000 0.00000 0.00001 0.00015 D35 -3.13761 -0.00001 0.00015 -0.00018 -0.00003 -3.13765 D36 3.13777 0.00001 -0.00015 0.00019 0.00004 3.13781 D37 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D38 0.72710 0.00000 -0.00117 -0.00055 -0.00173 0.72538 D39 -2.41808 0.00001 -0.00131 -0.00037 -0.00169 -2.41977 D40 2.87041 -0.00003 -0.00114 -0.00107 -0.00221 2.86819 D41 -0.27478 -0.00002 -0.00128 -0.00090 -0.00218 -0.27696 D42 -1.38373 -0.00003 -0.00129 -0.00106 -0.00235 -1.38608 D43 1.75427 -0.00002 -0.00143 -0.00089 -0.00231 1.75196 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005390 0.001800 NO RMS Displacement 0.001327 0.001200 NO Predicted change in Energy=-4.285552D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251557 0.766434 -0.088094 2 1 0 -2.048391 1.135242 0.584003 3 1 0 -1.520993 1.120865 -1.102290 4 6 0 -1.246510 -0.774317 -0.088879 5 1 0 -1.512393 -1.129506 -1.103751 6 1 0 -2.041685 -1.149033 0.581908 7 6 0 1.259337 0.672760 -0.249242 8 6 0 0.085076 1.414914 0.317626 9 6 0 0.093927 -1.414300 0.317723 10 6 0 1.263583 -0.664889 -0.249121 11 1 0 2.074764 1.270713 -0.640729 12 1 0 0.094161 2.474768 0.001749 13 1 0 0.109810 -2.474197 0.002271 14 1 0 2.082778 -1.257741 -0.640487 15 1 0 0.180143 -1.422893 1.425214 16 1 0 0.171673 1.424517 1.425086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105748 0.000000 3 H 1.107615 1.766901 0.000000 4 C 1.540760 2.177659 2.166578 0.000000 5 H 2.166607 2.874872 2.250388 1.107618 0.000000 6 H 2.177663 2.284285 2.874035 1.105744 1.766911 7 C 2.517803 3.442275 2.942572 2.898106 3.414797 8 C 1.540040 2.168146 2.163813 2.594436 3.323596 9 C 2.594343 3.340748 3.324375 1.540024 2.163783 10 C 2.898369 3.860536 3.416238 2.517582 2.941480 11 H 3.409415 4.303339 3.628355 3.939231 4.340868 12 H 2.176565 2.593045 2.379219 3.515988 4.098041 13 H 3.516130 4.245502 4.099273 2.176580 2.379710 14 H 3.939570 4.928722 4.342603 3.409124 3.627163 15 H 3.022088 3.495433 3.968986 2.179097 3.057191 16 H 2.179076 2.391607 3.056952 3.022946 3.969147 6 7 8 9 10 6 H 0.000000 7 C 3.860892 0.000000 8 C 3.341673 1.500340 0.000000 9 C 2.168179 2.456716 2.829228 0.000000 10 C 3.442354 1.337656 2.456758 1.500342 0.000000 11 H 4.929012 1.084311 2.213164 3.471547 2.134930 12 H 4.246217 2.160524 1.105962 3.901883 3.359751 13 H 2.592483 3.359764 3.901954 1.105958 2.160553 14 H 4.303169 2.134938 3.471581 2.213189 1.084307 15 H 2.392213 2.891406 3.047776 1.110875 2.133498 16 H 3.497580 2.133431 1.110882 3.048144 2.891515 11 12 13 14 15 11 H 0.000000 12 H 2.405268 0.000000 13 H 4.277715 4.948990 0.000000 14 H 2.528467 4.277697 2.405309 0.000000 15 H 3.887573 4.150351 1.770579 2.813257 0.000000 16 H 2.813006 1.770572 4.150687 3.887599 2.847423 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -0.771750 -1.213522 -0.175216 2 1 0 -1.144076 -2.051468 0.442764 3 1 0 -1.127179 -1.413777 -1.204964 4 6 0 0.769008 -1.215045 -0.175867 5 1 0 1.123209 -1.414755 -1.206147 6 1 0 1.140206 -2.054440 0.440818 7 6 0 -0.667281 1.302107 -0.169979 8 6 0 -1.414552 0.096125 0.318091 9 6 0 1.414674 0.092810 0.318403 10 6 0 0.670374 1.300596 -0.169753 11 1 0 -1.261670 2.144196 -0.506607 12 1 0 -2.474309 0.130626 0.003645 13 1 0 2.474677 0.124971 0.004554 14 1 0 1.266795 2.141327 -0.506166 15 1 0 1.423467 0.105562 1.429170 16 1 0 -1.423954 0.109336 1.428856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088543 4.6008543 2.5802368 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4656752152 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000000 0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = -0.178023461302E-02 A.U. after 9 cycles NFock= 8 Conv=0.22D-08 -V/T= 0.9999 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 0.000037911 -0.000024863 0.000008139 2 1 -0.000008814 -0.000004383 0.000007127 3 1 -0.000002603 0.000003564 -0.000015603 4 6 0.000037621 0.000025238 0.000007802 5 1 -0.000002137 -0.000003556 -0.000015864 6 1 -0.000009123 0.000004245 0.000006748 7 6 -0.000050376 -0.000061030 0.000013530 8 6 -0.000017057 -0.000095357 -0.000000917 9 6 -0.000017666 0.000094974 -0.000000168 10 6 -0.000050602 0.000060696 0.000012816 11 1 0.000024788 0.000017227 -0.000001875 12 1 -0.000002574 0.000051262 -0.000024345 13 1 -0.000002304 -0.000051359 -0.000024077 14 1 0.000024779 -0.000016916 -0.000001893 15 1 0.000019023 0.000005080 0.000014240 16 1 0.000019133 -0.000004822 0.000014340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095357 RMS 0.000030986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067816 RMS 0.000016186 Search for a local minimum. Step number 4 out of a maximum of 99 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= -4.55D-07 DEPred=-4.29D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00264 0.00281 0.01299 0.01551 0.01876 Eigenvalues --- 0.02780 0.03035 0.03608 0.04597 0.04730 Eigenvalues --- 0.05076 0.05681 0.05790 0.07900 0.08639 Eigenvalues --- 0.08742 0.09219 0.09309 0.09873 0.11806 Eigenvalues --- 0.12416 0.16000 0.16004 0.19602 0.20666 Eigenvalues --- 0.21654 0.27097 0.27429 0.28300 0.30493 Eigenvalues --- 0.31275 0.32468 0.32762 0.32848 0.32944 Eigenvalues --- 0.32970 0.33011 0.33064 0.34540 0.35495 Eigenvalues --- 0.35967 0.58169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.33602945D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14549 -0.08956 -0.14292 0.08699 Iteration 1 RMS(Cart)= 0.00016826 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R2 2.09309 0.00002 0.00004 0.00002 0.00006 2.09315 R3 2.91161 -0.00005 -0.00004 -0.00012 -0.00016 2.91145 R4 2.91025 -0.00003 -0.00001 -0.00014 -0.00014 2.91011 R5 2.09310 0.00002 0.00004 0.00002 0.00006 2.09316 R6 2.08955 0.00001 0.00005 0.00000 0.00005 2.08960 R7 2.91022 -0.00003 -0.00001 -0.00014 -0.00015 2.91008 R8 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R9 2.52780 -0.00007 -0.00003 -0.00008 -0.00011 2.52769 R10 2.04905 0.00003 0.00008 0.00004 0.00012 2.04917 R11 2.08997 0.00006 0.00011 0.00011 0.00022 2.09019 R12 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09933 R13 2.83524 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R14 2.08996 0.00006 0.00011 0.00011 0.00022 2.09018 R15 2.09925 0.00002 0.00009 -0.00003 0.00006 2.09931 R16 2.04904 0.00003 0.00008 0.00004 0.00012 2.04916 A1 1.84889 0.00000 0.00002 0.00001 0.00003 1.84892 A2 1.91368 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A3 1.90168 0.00001 0.00002 0.00002 0.00004 1.90171 A4 1.89687 0.00000 0.00001 0.00000 0.00000 1.89687 A5 1.89401 0.00000 -0.00001 0.00000 -0.00002 1.89399 A6 2.00245 -0.00001 0.00000 0.00001 0.00001 2.00246 A7 1.89690 0.00001 0.00001 0.00000 0.00001 1.89691 A8 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91363 A9 2.00235 -0.00001 0.00000 0.00000 0.00001 2.00236 A10 1.84891 0.00000 0.00002 0.00001 0.00003 1.84894 A11 1.89398 0.00000 -0.00001 0.00000 -0.00002 1.89397 A12 1.90174 0.00001 0.00002 0.00003 0.00004 1.90178 A13 2.09105 0.00000 0.00000 0.00000 0.00000 2.09106 A14 2.04004 0.00000 0.00000 -0.00002 -0.00002 2.04002 A15 2.15209 0.00000 -0.00001 0.00003 0.00002 2.15210 A16 1.95138 0.00001 0.00004 0.00004 0.00009 1.95147 A17 1.91284 -0.00001 -0.00010 -0.00002 -0.00012 1.91272 A18 1.91127 0.00001 0.00011 0.00007 0.00018 1.91145 A19 1.93874 0.00000 -0.00006 0.00000 -0.00005 1.93868 A20 1.89645 -0.00001 -0.00003 -0.00014 -0.00017 1.89628 A21 1.85023 0.00000 0.00004 0.00004 0.00008 1.85030 A22 1.95113 0.00001 0.00004 0.00004 0.00008 1.95121 A23 1.91288 -0.00001 -0.00010 -0.00002 -0.00012 1.91276 A24 1.91133 0.00001 0.00011 0.00008 0.00018 1.91151 A25 1.93878 0.00000 -0.00005 0.00000 -0.00005 1.93873 A26 1.89654 -0.00001 -0.00003 -0.00014 -0.00016 1.89638 A27 1.85025 0.00000 0.00004 0.00004 0.00008 1.85033 A28 2.09099 0.00000 0.00000 -0.00001 0.00000 2.09099 A29 2.15211 0.00000 -0.00001 0.00003 0.00002 2.15212 A30 2.04008 0.00000 0.00000 -0.00002 -0.00002 2.04006 D1 2.01475 0.00000 0.00002 0.00003 0.00005 2.01480 D2 0.00116 0.00000 0.00001 0.00004 0.00005 0.00121 D3 -2.14512 0.00000 0.00001 0.00003 0.00004 -2.14509 D4 0.00121 0.00000 0.00001 0.00004 0.00005 0.00126 D5 -2.01238 0.00000 0.00000 0.00005 0.00005 -2.01233 D6 2.12452 0.00000 0.00000 0.00004 0.00004 2.12456 D7 -2.12218 0.00000 0.00002 0.00004 0.00006 -2.12212 D8 2.14743 0.00000 0.00001 0.00005 0.00006 2.14748 D9 0.00114 0.00000 0.00001 0.00004 0.00005 0.00118 D10 2.83815 0.00000 -0.00010 -0.00009 -0.00019 2.83795 D11 -1.28746 -0.00001 -0.00022 -0.00007 -0.00029 -1.28775 D12 0.73529 0.00000 -0.00016 0.00000 -0.00016 0.73513 D13 -1.43949 0.00000 -0.00008 -0.00007 -0.00015 -1.43964 D14 0.71808 0.00000 -0.00019 -0.00005 -0.00024 0.71784 D15 2.74084 0.00001 -0.00014 0.00002 -0.00012 2.74072 D16 0.68545 0.00000 -0.00007 -0.00007 -0.00015 0.68530 D17 2.84302 0.00000 -0.00019 -0.00005 -0.00024 2.84278 D18 -1.41740 0.00001 -0.00014 0.00002 -0.00011 -1.41752 D19 -0.68711 -0.00001 0.00006 0.00002 0.00008 -0.68703 D20 -2.84460 0.00000 0.00018 0.00000 0.00018 -2.84442 D21 1.41574 -0.00001 0.00013 -0.00008 0.00005 1.41579 D22 1.43780 0.00000 0.00007 0.00001 0.00008 1.43788 D23 -0.71969 0.00000 0.00018 -0.00001 0.00018 -0.71952 D24 -2.74254 -0.00001 0.00013 -0.00008 0.00005 -2.74249 D25 -2.83980 0.00000 0.00009 0.00004 0.00013 -2.83967 D26 1.28589 0.00001 0.00021 0.00002 0.00022 1.28612 D27 -0.73695 0.00000 0.00015 -0.00006 0.00009 -0.73686 D28 -0.72508 -0.00001 0.00008 0.00006 0.00013 -0.72494 D29 -2.86798 0.00000 0.00022 0.00005 0.00027 -2.86771 D30 1.38640 0.00000 0.00022 0.00009 0.00030 1.38671 D31 2.42021 0.00000 0.00049 -0.00013 0.00037 2.42057 D32 0.27730 0.00000 0.00063 -0.00014 0.00050 0.27780 D33 -1.75150 0.00001 0.00063 -0.00010 0.00053 -1.75096 D34 0.00015 0.00000 0.00000 0.00001 0.00001 0.00016 D35 -3.13765 0.00001 0.00044 -0.00020 0.00025 -3.13740 D36 3.13781 -0.00001 -0.00044 0.00020 -0.00024 3.13757 D37 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D38 0.72538 0.00001 -0.00007 -0.00005 -0.00012 0.72526 D39 -2.41977 0.00000 -0.00049 0.00014 -0.00035 -2.42012 D40 2.86819 0.00000 -0.00022 -0.00004 -0.00026 2.86793 D41 -0.27696 0.00000 -0.00063 0.00015 -0.00048 -0.27744 D42 -1.38608 0.00000 -0.00022 -0.00008 -0.00029 -1.38637 D43 1.75196 -0.00001 -0.00063 0.00011 -0.00052 1.75144 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000725 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-4.692036D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5408 -DE/DX = -0.0001 ! ! R4 R(1,8) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1076 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1057 -DE/DX = 0.0 ! ! R7 R(4,9) 1.54 -DE/DX = 0.0 ! ! R8 R(7,8) 1.5003 -DE/DX = 0.0 ! ! R9 R(7,10) 1.3377 -DE/DX = -0.0001 ! ! R10 R(7,11) 1.0843 -DE/DX = 0.0 ! ! R11 R(8,12) 1.106 -DE/DX = 0.0001 ! ! R12 R(8,16) 1.1109 -DE/DX = 0.0 ! ! R13 R(9,10) 1.5003 -DE/DX = 0.0 ! ! R14 R(9,13) 1.106 -DE/DX = 0.0001 ! ! R15 R(9,15) 1.1109 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0843 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9338 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6459 -DE/DX = 0.0 ! ! A3 A(2,1,8) 108.958 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6825 -DE/DX = 0.0 ! ! A5 A(3,1,8) 108.5187 -DE/DX = 0.0 ! ! A6 A(4,1,8) 114.7317 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.6845 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6464 -DE/DX = 0.0 ! ! A9 A(1,4,9) 114.7261 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9347 -DE/DX = 0.0 ! ! A11 A(5,4,9) 108.5173 -DE/DX = 0.0 ! ! A12 A(6,4,9) 108.9618 -DE/DX = 0.0 ! ! A13 A(8,7,10) 119.8086 -DE/DX = 0.0 ! ! A14 A(8,7,11) 116.8856 -DE/DX = 0.0 ! ! A15 A(10,7,11) 123.3054 -DE/DX = 0.0 ! ! A16 A(1,8,7) 111.8058 -DE/DX = 0.0 ! ! A17 A(1,8,12) 109.5975 -DE/DX = 0.0 ! ! A18 A(1,8,16) 109.5077 -DE/DX = 0.0 ! ! A19 A(7,8,12) 111.0814 -DE/DX = 0.0 ! ! A20 A(7,8,16) 108.6585 -DE/DX = 0.0 ! ! A21 A(12,8,16) 106.0102 -DE/DX = 0.0 ! ! A22 A(4,9,10) 111.7918 -DE/DX = 0.0 ! ! A23 A(4,9,13) 109.6 -DE/DX = 0.0 ! ! A24 A(4,9,15) 109.5109 -DE/DX = 0.0 ! ! A25 A(10,9,13) 111.0838 -DE/DX = 0.0 ! ! A26 A(10,9,15) 108.664 -DE/DX = 0.0 ! ! A27 A(13,9,15) 106.0116 -DE/DX = 0.0 ! ! A28 A(7,10,9) 119.8051 -DE/DX = 0.0 ! ! A29 A(7,10,14) 123.3066 -DE/DX = 0.0 ! ! A30 A(9,10,14) 116.8879 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 115.4366 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0667 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -122.9064 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0693 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -115.3006 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 121.7262 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) -121.5917 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) 123.0384 -DE/DX = 0.0 ! ! D9 D(8,1,4,9) 0.0652 -DE/DX = 0.0 ! ! D10 D(2,1,8,7) 162.6138 -DE/DX = 0.0 ! ! D11 D(2,1,8,12) -73.7662 -DE/DX = 0.0 ! ! D12 D(2,1,8,16) 42.1291 -DE/DX = 0.0 ! ! D13 D(3,1,8,7) -82.4769 -DE/DX = 0.0 ! ! D14 D(3,1,8,12) 41.1431 -DE/DX = 0.0 ! ! D15 D(3,1,8,16) 157.0385 -DE/DX = 0.0 ! ! D16 D(4,1,8,7) 39.2733 -DE/DX = 0.0 ! ! D17 D(4,1,8,12) 162.8933 -DE/DX = 0.0 ! ! D18 D(4,1,8,16) -81.2113 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) -39.3684 -DE/DX = 0.0 ! ! D20 D(1,4,9,13) -162.9835 -DE/DX = 0.0 ! ! D21 D(1,4,9,15) 81.1162 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 82.3797 -DE/DX = 0.0 ! ! D23 D(5,4,9,13) -41.2354 -DE/DX = 0.0 ! ! D24 D(5,4,9,15) -157.1358 -DE/DX = 0.0 ! ! D25 D(6,4,9,10) -162.7086 -DE/DX = 0.0 ! ! D26 D(6,4,9,13) 73.6763 -DE/DX = 0.0 ! ! D27 D(6,4,9,15) -42.224 -DE/DX = 0.0 ! ! D28 D(10,7,8,1) -41.5438 -DE/DX = 0.0 ! ! D29 D(10,7,8,12) -164.3231 -DE/DX = 0.0 ! ! D30 D(10,7,8,16) 79.435 -DE/DX = 0.0 ! ! D31 D(11,7,8,1) 138.6677 -DE/DX = 0.0 ! ! D32 D(11,7,8,12) 15.8883 -DE/DX = 0.0 ! ! D33 D(11,7,8,16) -100.3535 -DE/DX = 0.0 ! ! D34 D(8,7,10,9) 0.0087 -DE/DX = 0.0 ! ! D35 D(8,7,10,14) -179.7738 -DE/DX = 0.0 ! ! D36 D(11,7,10,9) 179.7831 -DE/DX = 0.0 ! ! D37 D(11,7,10,14) 0.0005 -DE/DX = 0.0 ! ! D38 D(4,9,10,7) 41.5611 -DE/DX = 0.0 ! ! D39 D(4,9,10,14) -138.6426 -DE/DX = 0.0 ! ! D40 D(13,9,10,7) 164.3354 -DE/DX = 0.0 ! ! D41 D(13,9,10,14) -15.8684 -DE/DX = 0.0 ! ! D42 D(15,9,10,7) -79.4164 -DE/DX = 0.0 ! ! D43 D(15,9,10,14) 100.3799 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251557 0.766434 -0.088094 2 1 0 -2.048391 1.135242 0.584003 3 1 0 -1.520993 1.120865 -1.102290 4 6 0 -1.246510 -0.774317 -0.088879 5 1 0 -1.512393 -1.129506 -1.103751 6 1 0 -2.041685 -1.149033 0.581908 7 6 0 1.259337 0.672760 -0.249242 8 6 0 0.085076 1.414914 0.317626 9 6 0 0.093927 -1.414300 0.317723 10 6 0 1.263583 -0.664889 -0.249121 11 1 0 2.074764 1.270713 -0.640729 12 1 0 0.094161 2.474768 0.001749 13 1 0 0.109810 -2.474197 0.002271 14 1 0 2.082778 -1.257741 -0.640487 15 1 0 0.180143 -1.422893 1.425214 16 1 0 0.171673 1.424517 1.425086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105748 0.000000 3 H 1.107615 1.766901 0.000000 4 C 1.540760 2.177659 2.166578 0.000000 5 H 2.166607 2.874872 2.250388 1.107618 0.000000 6 H 2.177663 2.284285 2.874035 1.105744 1.766911 7 C 2.517803 3.442275 2.942572 2.898106 3.414797 8 C 1.540040 2.168146 2.163813 2.594436 3.323596 9 C 2.594343 3.340748 3.324375 1.540024 2.163783 10 C 2.898369 3.860536 3.416238 2.517582 2.941480 11 H 3.409415 4.303339 3.628355 3.939231 4.340868 12 H 2.176565 2.593045 2.379219 3.515988 4.098041 13 H 3.516130 4.245502 4.099273 2.176580 2.379710 14 H 3.939570 4.928722 4.342603 3.409124 3.627163 15 H 3.022088 3.495433 3.968986 2.179097 3.057191 16 H 2.179076 2.391607 3.056952 3.022946 3.969147 6 7 8 9 10 6 H 0.000000 7 C 3.860892 0.000000 8 C 3.341673 1.500340 0.000000 9 C 2.168179 2.456716 2.829228 0.000000 10 C 3.442354 1.337656 2.456758 1.500342 0.000000 11 H 4.929012 1.084311 2.213164 3.471547 2.134930 12 H 4.246217 2.160524 1.105962 3.901883 3.359751 13 H 2.592483 3.359764 3.901954 1.105958 2.160553 14 H 4.303169 2.134938 3.471581 2.213189 1.084307 15 H 2.392213 2.891406 3.047776 1.110875 2.133498 16 H 3.497580 2.133431 1.110882 3.048144 2.891515 11 12 13 14 15 11 H 0.000000 12 H 2.405268 0.000000 13 H 4.277715 4.948990 0.000000 14 H 2.528467 4.277697 2.405309 0.000000 15 H 3.887573 4.150351 1.770579 2.813257 0.000000 16 H 2.813006 1.770572 4.150687 3.887599 2.847423 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -0.771750 -1.213522 -0.175216 2 1 0 -1.144076 -2.051468 0.442764 3 1 0 -1.127179 -1.413777 -1.204964 4 6 0 0.769008 -1.215045 -0.175867 5 1 0 1.123209 -1.414755 -1.206147 6 1 0 1.140206 -2.054440 0.440818 7 6 0 -0.667281 1.302107 -0.169979 8 6 0 -1.414552 0.096125 0.318091 9 6 0 1.414674 0.092810 0.318403 10 6 0 0.670374 1.300596 -0.169753 11 1 0 -1.261670 2.144196 -0.506607 12 1 0 -2.474309 0.130626 0.003645 13 1 0 2.474677 0.124971 0.004554 14 1 0 1.266795 2.141327 -0.506166 15 1 0 1.423467 0.105562 1.429170 16 1 0 -1.423954 0.109336 1.428856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088543 4.6008543 2.5802368 ********************************************************************** 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) Virtual (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 -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 1 1 C 1S 0.35634 0.24396 -0.38371 -0.19724 0.34952 2 1PX 0.04856 -0.14697 -0.07130 -0.14532 -0.18704 3 1PY 0.07669 0.07758 0.06893 0.16000 -0.06281 4 1PZ 0.02009 0.02737 0.00591 0.09190 -0.00542 5 2 H 1S 0.13565 0.11437 -0.18861 -0.10170 0.22131 6 3 H 1S 0.14208 0.11458 -0.17204 -0.12808 0.20123 7 4 C 1S 0.35637 -0.24357 -0.38390 -0.19731 -0.34951 8 1PX -0.04838 -0.14720 0.07132 0.14566 -0.18691 9 1PY 0.07679 -0.07732 0.06872 0.15967 0.06313 10 1PZ 0.02018 -0.02738 0.00583 0.09192 0.00566 11 5 H 1S 0.14211 -0.11438 -0.17208 -0.12810 -0.20122 12 6 H 1S 0.13564 -0.11420 -0.18872 -0.10179 -0.22129 13 7 C 1S 0.35187 0.19859 0.43335 -0.20262 -0.28105 14 1PX 0.07183 -0.15592 0.13509 -0.20400 0.20608 15 1PY -0.09520 -0.07826 0.05021 -0.16620 -0.01388 16 1PZ 0.02968 0.02935 0.00075 0.09570 -0.01258 17 8 C 1S 0.35645 0.46433 0.01557 0.36642 -0.07367 18 1PX 0.09266 -0.02198 0.02438 -0.11415 0.00708 19 1PY -0.00592 -0.00887 0.18616 0.01423 -0.27946 20 1PZ -0.03724 -0.02465 -0.00132 0.08370 -0.01291 21 9 C 1S 0.35648 -0.46428 0.01510 0.36650 0.07358 22 1PX -0.09268 -0.02193 -0.02397 0.11417 0.00767 23 1PY -0.00570 0.00873 0.18619 0.01400 0.27940 24 1PZ -0.03730 0.02470 -0.00126 0.08376 0.01309 25 10 C 1S 0.35189 -0.19900 0.43313 -0.20255 0.28116 26 1PX -0.07205 -0.15558 -0.13514 0.20364 0.20600 27 1PY -0.09505 0.07858 0.05060 -0.16668 0.01351 28 1PZ 0.02964 -0.02937 0.00067 0.09576 0.01266 29 11 H 1S 0.10934 0.10013 0.18340 -0.11822 -0.20144 30 12 H 1S 0.12784 0.22543 -0.00156 0.21365 -0.04005 31 13 H 1S 0.12785 -0.22540 -0.00178 0.21371 0.03997 32 14 H 1S 0.10934 -0.10030 0.18328 -0.11818 0.20150 33 15 H 1S 0.14655 -0.19398 0.00650 0.21342 0.04099 34 16 H 1S 0.14653 0.19404 0.00671 0.21339 -0.04099 6 7 8 9 10 O O O O O Eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 1 1 C 1S -0.18457 -0.00153 0.00403 -0.00730 -0.05843 2 1PX 0.07734 -0.16923 0.01291 0.28497 0.00046 3 1PY 0.10957 -0.16948 -0.20850 -0.24040 0.13717 4 1PZ 0.11119 -0.10116 0.38385 -0.16301 -0.22349 5 2 H 1S -0.11749 0.08627 0.25474 -0.00715 -0.20357 6 3 H 1S -0.18199 0.12121 -0.21759 0.07200 0.10556 7 4 C 1S 0.18456 -0.00189 0.00449 -0.00720 0.05834 8 1PX 0.07757 0.16868 -0.01282 -0.28557 0.00079 9 1PY -0.10945 -0.16961 -0.20890 -0.24005 -0.13722 10 1PZ -0.11243 -0.10097 0.38343 -0.16257 0.22339 11 5 H 1S 0.18272 0.12068 -0.21722 0.07177 -0.10558 12 6 H 1S 0.11715 0.08623 0.25491 -0.00668 0.20352 13 7 C 1S -0.26387 0.02220 0.01122 0.01720 -0.08313 14 1PX 0.17501 -0.23084 0.07610 -0.28015 0.03492 15 1PY -0.11933 0.29563 0.19229 -0.08310 -0.07490 16 1PZ 0.07889 -0.13953 0.07355 0.21874 -0.04509 17 8 C 1S 0.21259 0.02319 -0.01923 -0.01636 0.03691 18 1PX -0.12868 -0.33672 -0.01104 0.03970 -0.25724 19 1PY -0.06593 0.01005 -0.06060 0.39725 -0.00614 20 1PZ 0.22443 -0.06094 0.31014 0.14589 -0.37328 21 9 C 1S -0.21250 0.02362 -0.01969 -0.01646 -0.03684 22 1PX -0.12782 0.33704 0.01059 -0.03915 -0.25698 23 1PY 0.06641 0.00918 -0.06084 0.39731 0.00578 24 1PZ -0.22527 -0.06038 0.30937 0.14668 0.37344 25 10 C 1S 0.26385 0.02172 0.01173 0.01739 0.08310 26 1PX 0.17592 0.23124 -0.07535 0.27999 0.03377 27 1PY 0.11908 0.29487 0.19278 -0.08349 0.07510 28 1PZ -0.07923 -0.13929 0.07328 0.21887 0.04498 29 11 H 1S -0.27101 0.27318 0.06078 0.02852 -0.09414 30 12 H 1S 0.13729 0.23869 -0.06257 -0.05699 0.28508 31 13 H 1S -0.13673 0.23898 -0.06273 -0.05739 -0.28481 32 14 H 1S 0.27137 0.27268 0.06139 0.02881 0.09376 33 15 H 1S -0.24246 -0.02455 0.20155 0.10241 0.25033 34 16 H 1S 0.24199 -0.02498 0.20227 0.10199 -0.25009 11 12 13 14 15 O O O O O Eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 1 1 C 1S 0.07627 0.04098 0.02845 -0.00103 -0.01846 2 1PX 0.30018 0.00524 0.10530 0.02927 -0.44138 3 1PY 0.24676 0.27696 0.20688 -0.24344 0.03249 4 1PZ 0.19533 -0.04934 -0.25150 -0.34970 -0.02905 5 2 H 1S -0.09553 -0.16315 -0.24664 -0.01725 0.08080 6 3 H 1S -0.20173 0.01616 0.14474 0.29526 0.12533 7 4 C 1S 0.07636 -0.04091 0.02849 0.00116 -0.01844 8 1PX -0.29952 0.00443 -0.10514 0.02731 0.44157 9 1PY 0.24724 -0.27667 0.20732 0.24323 0.03284 10 1PZ 0.19579 0.04912 -0.25178 0.34976 -0.02715 11 5 H 1S -0.20163 -0.01633 0.14518 -0.29577 0.12348 12 6 H 1S -0.09559 0.16294 -0.24687 0.01629 0.08114 13 7 C 1S -0.02878 0.03642 -0.06261 -0.01263 0.01286 14 1PX -0.34757 0.00323 0.09888 0.00165 -0.26340 15 1PY 0.10872 -0.27822 0.28682 -0.15487 0.01512 16 1PZ -0.15638 0.08455 0.05326 0.12705 0.08885 17 8 C 1S 0.01332 0.09731 0.00583 -0.02355 -0.00285 18 1PX 0.13137 0.43205 0.00054 -0.02686 0.32944 19 1PY -0.06238 0.00475 -0.17519 0.34465 -0.02958 20 1PZ -0.11159 -0.13567 0.31452 0.17270 0.03592 21 9 C 1S 0.01325 -0.09725 0.00594 0.02361 -0.00273 22 1PX -0.13203 0.43200 -0.00108 -0.02579 -0.32967 23 1PY -0.06214 -0.00609 -0.17499 -0.34459 -0.03081 24 1PZ -0.11110 0.13587 0.31423 -0.17292 0.03511 25 10 C 1S -0.02862 -0.03645 -0.06269 0.01252 0.01291 26 1PX 0.34793 0.00375 -0.09829 0.00046 0.26339 27 1PY 0.10806 0.27842 0.28667 0.15494 0.01554 28 1PZ -0.15621 -0.08459 0.05334 -0.12748 0.08820 29 11 H 1S 0.23075 -0.17447 0.07938 -0.14847 0.12111 30 12 H 1S -0.06444 -0.24171 -0.06894 -0.02285 -0.27715 31 13 H 1S -0.06502 0.24177 -0.06879 0.02433 -0.27710 32 14 H 1S 0.23093 0.17452 0.07905 0.14779 0.12204 33 15 H 1S -0.07730 0.05464 0.24644 -0.13168 0.02952 34 16 H 1S -0.07769 -0.05465 0.24654 0.13164 0.02997 16 17 18 19 20 O O V V V Eigenvalues -- -0.39562 -0.34798 0.05455 0.14760 0.15683 1 1 C 1S -0.00988 0.05003 -0.03814 0.11930 0.14078 2 1PX 0.01321 -0.00316 0.05041 -0.10622 0.59156 3 1PY -0.24075 0.10043 -0.07819 0.34733 -0.08287 4 1PZ 0.27835 0.05950 -0.03006 0.12185 -0.03021 5 2 H 1S 0.28524 -0.01130 0.01890 0.11489 0.07033 6 3 H 1S -0.19544 -0.04045 0.00774 0.07924 0.05656 7 4 C 1S 0.00981 0.05004 0.03815 0.11912 -0.14102 8 1PX 0.01376 0.00344 0.05061 0.10754 0.59160 9 1PY 0.24076 0.10046 0.07808 0.34702 0.08115 10 1PZ -0.27834 0.05948 0.03010 0.12210 0.02964 11 5 H 1S 0.19577 -0.04036 -0.00770 0.07903 -0.05662 12 6 H 1S -0.28513 -0.01142 -0.01894 0.11498 -0.07044 13 7 C 1S 0.01650 0.00419 -0.00474 -0.08015 -0.05227 14 1PX -0.02412 0.01140 0.00138 0.07937 0.13559 15 1PY -0.25935 0.22783 -0.25101 0.19621 0.09409 16 1PZ 0.08380 0.59319 -0.64115 -0.10656 0.01805 17 8 C 1S 0.01457 -0.00831 0.01451 -0.06337 0.08425 18 1PX -0.00979 -0.04320 0.01586 -0.05811 0.19153 19 1PY 0.24050 -0.04440 -0.01457 0.47988 -0.04963 20 1PZ -0.20879 -0.18219 0.00404 0.04511 -0.08209 21 9 C 1S -0.01463 -0.00830 -0.01452 -0.06338 -0.08393 22 1PX -0.01023 0.04313 0.01591 0.05927 0.19119 23 1PY -0.24041 -0.04447 0.01451 0.47978 0.04887 24 1PZ 0.20881 -0.18214 -0.00401 0.04535 0.08179 25 10 C 1S -0.01652 0.00420 0.00476 -0.08013 0.05210 26 1PX -0.02363 -0.01109 0.00175 -0.07888 0.13526 27 1PY 0.25939 0.22783 0.25097 0.19636 -0.09418 28 1PZ -0.08389 0.59321 0.64116 -0.10660 -0.01804 29 11 H 1S -0.18533 -0.01126 0.00542 -0.13016 0.07466 30 12 H 1S 0.07319 0.08342 -0.03465 -0.01499 0.15981 31 13 H 1S -0.07307 0.08335 0.03462 -0.01509 -0.15980 32 14 H 1S 0.18526 -0.01128 -0.00541 -0.13017 -0.07463 33 15 H 1S 0.16777 -0.18433 -0.11200 -0.00163 -0.01445 34 16 H 1S -0.16769 -0.18438 0.11203 -0.00161 0.01474 21 22 23 24 25 V V V V V Eigenvalues -- 0.17053 0.17148 0.18696 0.20182 0.21161 1 1 C 1S -0.09828 -0.15219 -0.24526 -0.02905 -0.03629 2 1PX 0.05606 0.06088 -0.24313 0.00049 -0.10906 3 1PY -0.18640 -0.31382 -0.23903 -0.16167 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0.04211 0.00567 24 1PZ -0.27840 -0.00211 0.22556 0.12317 -0.31953 25 10 C 1S -0.17025 -0.15859 0.07393 -0.05222 -0.11737 26 1PX -0.12853 -0.20181 0.29164 -0.03367 0.18300 27 1PY 0.31436 0.19932 -0.14530 0.05150 0.09965 28 1PZ -0.09558 -0.13983 -0.00372 -0.03638 0.03574 29 11 H 1S -0.08699 -0.05459 0.13782 0.00768 0.06909 30 12 H 1S 0.03513 -0.02092 0.04021 0.19884 0.32323 31 13 H 1S 0.03537 0.02095 -0.04006 0.19836 -0.32295 32 14 H 1S -0.08687 0.05466 -0.13788 0.00773 -0.06880 33 15 H 1S 0.12123 0.01612 -0.11448 -0.18804 0.31380 34 16 H 1S 0.12121 -0.01624 0.11431 -0.18878 -0.31385 26 27 28 29 30 V V V V V Eigenvalues -- 0.21383 0.22908 0.23240 0.23274 0.23833 1 1 C 1S -0.08495 -0.01255 -0.12874 -0.07027 0.09940 2 1PX 0.02671 0.01261 0.06032 0.00976 -0.04602 3 1PY 0.12465 -0.17340 0.06967 0.15292 -0.06967 4 1PZ -0.18005 0.21403 0.14632 -0.31094 -0.00779 5 2 H 1S 0.26099 -0.21130 0.05715 0.31539 -0.10135 6 3 H 1S -0.08794 0.18182 0.21737 -0.19171 -0.07931 7 4 C 1S -0.08496 0.01236 -0.13038 0.06703 0.09901 8 1PX -0.02634 0.01266 -0.06042 0.00824 0.04581 9 1PY 0.12507 0.17368 0.07339 -0.15134 -0.06943 10 1PZ -0.17988 -0.21379 0.13803 0.31456 -0.00816 11 5 H 1S -0.08800 -0.18163 0.21198 0.19729 -0.07922 12 6 H 1S 0.26100 0.21145 0.06535 -0.31387 -0.10077 13 7 C 1S -0.13060 -0.39309 -0.15826 -0.21132 -0.24354 14 1PX 0.08632 -0.20466 0.12724 -0.08423 0.22234 15 1PY -0.09329 -0.00915 -0.14804 -0.15786 -0.10074 16 1PZ 0.01981 0.00651 0.08225 0.03470 0.03354 17 8 C 1S -0.05930 0.23084 -0.21122 0.09078 0.27065 18 1PX 0.24810 -0.01790 0.00706 0.01990 -0.14878 19 1PY 0.01077 0.05739 0.02123 -0.02054 0.12646 20 1PZ 0.23804 -0.02023 -0.27059 0.19838 0.03075 21 9 C 1S -0.05942 -0.23103 -0.20833 -0.09633 0.27068 22 1PX -0.24851 -0.01781 -0.00749 0.01976 0.14908 23 1PY 0.01124 -0.05747 0.02088 0.02144 0.12597 24 1PZ 0.23868 0.01976 -0.26516 -0.20538 0.03100 25 10 C 1S -0.13031 0.39309 -0.16433 0.20660 -0.24365 26 1PX -0.08681 -0.20464 -0.12497 -0.08759 -0.22259 27 1PY -0.09333 0.00950 -0.15173 0.15384 -0.10048 28 1PZ 0.01972 -0.00649 0.08301 -0.03247 0.03356 29 11 H 1S 0.22085 0.20360 0.29238 0.23142 0.34999 30 12 H 1S 0.34514 -0.18194 0.05339 0.01045 -0.27928 31 13 H 1S 0.34577 0.18173 0.05350 -0.00894 -0.27930 32 14 H 1S 0.22092 -0.20350 0.29851 -0.22293 0.35027 33 15 H 1S -0.21104 0.13342 0.35258 0.24722 -0.18353 34 16 H 1S -0.21033 -0.13289 0.35932 -0.23789 -0.18339 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S -0.10558 0.34460 -0.38784 -0.08169 2 1PX 0.07575 -0.21060 0.03852 -0.04307 3 1PY 0.08593 -0.10826 0.14603 0.10588 4 1PZ 0.10470 -0.04347 0.09316 0.09954 5 2 H 1S 0.08610 -0.30015 0.29631 0.04654 6 3 H 1S 0.18652 -0.30670 0.35050 0.12037 7 4 C 1S 0.10485 0.34440 0.38833 0.08188 8 1PX 0.07503 0.21049 0.03843 -0.04326 9 1PY -0.08583 -0.10851 -0.14617 -0.10581 10 1PZ -0.10472 -0.04409 -0.09345 -0.09964 11 5 H 1S -0.18584 -0.30688 -0.35097 -0.12054 12 6 H 1S -0.08553 -0.29983 -0.29671 -0.04673 13 7 C 1S 0.15735 -0.03307 0.01337 -0.18140 14 1PX 0.37798 0.02195 -0.12883 -0.11822 15 1PY -0.23089 -0.04820 0.17785 -0.23099 16 1PZ 0.10218 0.00973 -0.05944 0.11378 17 8 C 1S 0.05659 -0.21837 0.07614 -0.33548 18 1PX -0.25492 0.09309 0.07596 0.11378 19 1PY -0.03686 0.10019 -0.04183 -0.02330 20 1PZ -0.04032 -0.02441 -0.00435 -0.12151 21 9 C 1S -0.05576 -0.21855 -0.07618 0.33563 22 1PX -0.25453 -0.09360 0.07610 0.11382 23 1PY 0.03722 0.10040 0.04182 0.02302 24 1PZ 0.04044 -0.02417 0.00446 0.12169 25 10 C 1S -0.15727 -0.03346 -0.01347 0.18142 26 1PX 0.37857 -0.02093 -0.12935 -0.11765 27 1PY 0.23021 -0.04754 -0.17765 0.23129 28 1PZ -0.10211 0.00944 0.05940 -0.11384 29 11 H 1S 0.24727 0.06120 -0.19725 0.23396 30 12 H 1S -0.24369 0.19952 0.00379 0.24018 31 13 H 1S 0.24300 0.20027 -0.00378 -0.24028 32 14 H 1S -0.24745 0.06047 0.19743 -0.23400 33 15 H 1S 0.00103 0.15652 0.05145 -0.29526 34 16 H 1S -0.00174 0.15663 -0.05147 0.29507 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08720 2 1PX -0.02008 0.99644 3 1PY -0.03532 0.02853 1.03155 4 1PZ -0.01236 0.01255 -0.03481 1.12821 5 2 H 1S 0.50941 -0.26757 -0.62695 0.50135 0.87780 6 3 H 1S 0.50541 -0.25577 -0.12665 -0.79907 0.01494 7 4 C 1S 0.20388 0.44200 0.03376 0.01633 -0.00769 8 1PX -0.44192 -0.74197 -0.02705 -0.01559 0.00788 9 1PY 0.03461 0.02868 0.09331 0.01110 -0.00521 10 1PZ 0.01671 0.01632 0.01107 0.06651 -0.00929 11 5 H 1S -0.00657 -0.00446 -0.00797 0.00299 0.03846 12 6 H 1S -0.00771 -0.00790 -0.00523 -0.00927 -0.02390 13 7 C 1S 0.00014 -0.00204 -0.00616 0.00737 0.03572 14 1PX -0.00307 0.00738 0.01056 -0.00777 -0.02687 15 1PY 0.00374 -0.00883 0.00684 -0.00025 -0.04310 16 1PZ 0.00259 0.00270 -0.02781 -0.00140 0.01993 17 8 C 1S 0.19918 -0.15596 0.38560 0.14116 -0.00896 18 1PX 0.20376 -0.05019 0.31253 0.11229 -0.00884 19 1PY -0.36155 0.26576 -0.51731 -0.23031 0.00104 20 1PZ -0.14430 0.10233 -0.23125 -0.01691 0.00196 21 9 C 1S -0.00054 -0.00424 -0.00697 -0.00336 0.01891 22 1PX 0.01077 0.02270 -0.00528 -0.00220 -0.01657 23 1PY -0.00220 0.02052 0.00905 0.00411 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0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.87183 7 4 C 1S 0.00000 1.08719 8 1PX 0.00000 0.00000 0.99630 9 1PY 0.00000 0.00000 0.00000 1.03173 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.12816 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.87182 12 6 H 1S 0.00000 0.87780 13 7 C 1S 0.00000 0.00000 1.11046 14 1PX 0.00000 0.00000 0.00000 1.00381 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02305 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01883 17 8 C 1S 0.00000 1.08170 18 1PX 0.00000 0.00000 1.07140 19 1PY 0.00000 0.00000 0.00000 0.98622 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11548 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.08169 22 1PX 0.00000 1.07145 23 1PY 0.00000 0.00000 0.98621 24 1PZ 0.00000 0.00000 0.00000 1.11544 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.11047 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.00396 27 1PY 0.00000 1.02290 28 1PZ 0.00000 0.00000 1.01884 29 11 H 1S 0.00000 0.00000 0.00000 0.86557 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87131 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.87131 32 14 H 1S 0.00000 0.86557 33 15 H 1S 0.00000 0.00000 0.85915 34 16 H 1S 0.00000 0.00000 0.00000 0.85916 Gross orbital populations: 1 1 1 C 1S 1.08720 2 1PX 0.99644 3 1PY 1.03155 4 1PZ 1.12821 5 2 H 1S 0.87780 6 3 H 1S 0.87183 7 4 C 1S 1.08719 8 1PX 0.99630 9 1PY 1.03173 10 1PZ 1.12816 11 5 H 1S 0.87182 12 6 H 1S 0.87780 13 7 C 1S 1.11046 14 1PX 1.00381 15 1PY 1.02305 16 1PZ 1.01883 17 8 C 1S 1.08170 18 1PX 1.07140 19 1PY 0.98622 20 1PZ 1.11548 21 9 C 1S 1.08169 22 1PX 1.07145 23 1PY 0.98621 24 1PZ 1.11544 25 10 C 1S 1.11047 26 1PX 1.00396 27 1PY 1.02290 28 1PZ 1.01884 29 11 H 1S 0.86557 30 12 H 1S 0.87131 31 13 H 1S 0.87131 32 14 H 1S 0.86557 33 15 H 1S 0.85915 34 16 H 1S 0.85916 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243395 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877795 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871833 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243388 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871817 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877798 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156150 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254795 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.254793 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156166 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865574 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871309 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871311 0.000000 0.000000 0.000000 14 H 0.000000 0.865571 0.000000 0.000000 15 H 0.000000 0.000000 0.859149 0.000000 16 H 0.000000 0.000000 0.000000 0.859156 Mulliken charges: 1 1 C -0.243395 2 H 0.122205 3 H 0.128167 4 C -0.243388 5 H 0.128183 6 H 0.122202 7 C -0.156150 8 C -0.254795 9 C -0.254793 10 C -0.156166 11 H 0.134426 12 H 0.128691 13 H 0.128689 14 H 0.134429 15 H 0.140851 16 H 0.140844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006977 4 C 0.006997 7 C -0.021723 8 C 0.014740 9 C 0.014747 10 C -0.021737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656752152D+02 E-N=-2.509985838765D+02 KE=-2.116451031464D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074398 -1.101740 2 O -0.947616 -0.976041 3 O -0.945308 -0.963977 4 O -0.796647 -0.808149 5 O -0.758706 -0.774672 6 O -0.624898 -0.660291 7 O -0.616116 -0.612697 8 O -0.592618 -0.598276 9 O -0.513315 -0.470839 10 O -0.499024 -0.526552 11 O -0.495648 -0.489370 12 O -0.471690 -0.475182 13 O -0.469722 -0.482289 14 O -0.420035 -0.428991 15 O -0.416567 -0.418345 16 O -0.395617 -0.424624 17 O -0.347982 -0.370220 18 V 0.054553 -0.251925 19 V 0.147603 -0.186538 20 V 0.156825 -0.183983 21 V 0.170526 -0.193606 22 V 0.171476 -0.167400 23 V 0.186963 -0.185632 24 V 0.201820 -0.242794 25 V 0.211610 -0.222570 26 V 0.213827 -0.234879 27 V 0.229082 -0.222715 28 V 0.232403 -0.227687 29 V 0.232736 -0.215903 30 V 0.238326 -0.227061 31 V 0.240660 -0.175085 32 V 0.240770 -0.235250 33 V 0.242219 -0.233325 34 V 0.247343 -0.211120 Total kinetic energy from orbitals=-2.116451031464D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C6H10|ZZY15|22-Feb-2018|0 ||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop =full||Title Card Required||0,1|C,-1.2515567151,0.7664338349,-0.088094 0832|H,-2.0483912488,1.1352418085,0.5840028556|H,-1.5209934395,1.12086 48836,-1.1022904412|C,-1.2465095718,-0.7743173522,-0.0888789901|H,-1.5 123929422,-1.1295064318,-1.1037509132|H,-2.0416850772,-1.1490327133,0. 5819075831|C,1.259337266,0.67276044,-0.2492419072|C,0.0850759759,1.414 913938,0.3176257099|C,0.0939268967,-1.4143001891,0.3177225322|C,1.2635 830795,-0.6648885057,-0.2491213236|H,2.0747635197,1.2707132874,-0.6407 289537|H,0.0941610723,2.4747682502,0.0017488895|H,0.109809535,-2.47419 68012,0.0022710697|H,2.0827783241,-1.2577406383,-0.6404868735|H,0.1801 427445,-1.4228932287,1.4252136598|H,0.1716725808,1.4245174176,1.425086 186||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=2.195e-009| RMSF=3.099e-005|Dipole=-0.1779335,-0.0004694,0.0979081|PG=C01 [X(C6H10 )]||@ YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 1 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 14:11:22 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\PRODUCT_OP_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2515567151,0.7664338349,-0.0880940832 H,0,-2.0483912488,1.1352418085,0.5840028556 H,0,-1.5209934395,1.1208648836,-1.1022904412 C,0,-1.2465095718,-0.7743173522,-0.0888789901 H,0,-1.5123929422,-1.1295064318,-1.1037509132 H,0,-2.0416850772,-1.1490327133,0.5819075831 C,0,1.259337266,0.67276044,-0.2492419072 C,0,0.0850759759,1.414913938,0.3176257099 C,0,0.0939268967,-1.4143001891,0.3177225322 C,0,1.2635830795,-0.6648885057,-0.2491213236 H,0,2.0747635197,1.2707132874,-0.6407289537 H,0,0.0941610723,2.4747682502,0.0017488895 H,0,0.109809535,-2.4741968012,0.0022710697 H,0,2.0827783241,-1.2577406383,-0.6404868735 H,0,0.1801427445,-1.4228932287,1.4252136598 H,0,0.1716725808,1.4245174176,1.425086186 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5408 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.54 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1076 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1057 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.54 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.5003 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.3377 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.0843 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.106 calculate D2E/DX2 analytically ! ! R12 R(8,16) 1.1109 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.5003 calculate D2E/DX2 analytically ! ! R14 R(9,13) 1.106 calculate D2E/DX2 analytically ! ! R15 R(9,15) 1.1109 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0843 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.9338 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.6459 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 108.958 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6825 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 108.5187 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 114.7317 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 108.6845 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.6464 calculate D2E/DX2 analytically ! ! A9 A(1,4,9) 114.7261 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 105.9347 calculate D2E/DX2 analytically ! ! A11 A(5,4,9) 108.5173 calculate D2E/DX2 analytically ! ! A12 A(6,4,9) 108.9618 calculate D2E/DX2 analytically ! ! A13 A(8,7,10) 119.8086 calculate D2E/DX2 analytically ! ! A14 A(8,7,11) 116.8856 calculate D2E/DX2 analytically ! ! A15 A(10,7,11) 123.3054 calculate D2E/DX2 analytically ! ! A16 A(1,8,7) 111.8058 calculate D2E/DX2 analytically ! ! A17 A(1,8,12) 109.5975 calculate D2E/DX2 analytically ! ! A18 A(1,8,16) 109.5077 calculate D2E/DX2 analytically ! ! A19 A(7,8,12) 111.0814 calculate D2E/DX2 analytically ! ! A20 A(7,8,16) 108.6585 calculate D2E/DX2 analytically ! ! A21 A(12,8,16) 106.0102 calculate D2E/DX2 analytically ! ! A22 A(4,9,10) 111.7918 calculate D2E/DX2 analytically ! ! A23 A(4,9,13) 109.6 calculate D2E/DX2 analytically ! ! A24 A(4,9,15) 109.5109 calculate D2E/DX2 analytically ! ! A25 A(10,9,13) 111.0838 calculate D2E/DX2 analytically ! ! A26 A(10,9,15) 108.664 calculate D2E/DX2 analytically ! ! A27 A(13,9,15) 106.0116 calculate D2E/DX2 analytically ! ! A28 A(7,10,9) 119.8051 calculate D2E/DX2 analytically ! ! A29 A(7,10,14) 123.3066 calculate D2E/DX2 analytically ! ! A30 A(9,10,14) 116.8879 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 115.4366 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0667 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,9) -122.9064 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0693 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -115.3006 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,9) 121.7262 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) -121.5917 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) 123.0384 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,9) 0.0652 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,7) 162.6138 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,12) -73.7662 calculate D2E/DX2 analytically ! ! D12 D(2,1,8,16) 42.1291 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,7) -82.4769 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,12) 41.1431 calculate D2E/DX2 analytically ! ! D15 D(3,1,8,16) 157.0385 calculate D2E/DX2 analytically ! ! D16 D(4,1,8,7) 39.2733 calculate D2E/DX2 analytically ! ! D17 D(4,1,8,12) 162.8933 calculate D2E/DX2 analytically ! ! D18 D(4,1,8,16) -81.2113 calculate D2E/DX2 analytically ! ! D19 D(1,4,9,10) -39.3684 calculate D2E/DX2 analytically ! ! D20 D(1,4,9,13) -162.9835 calculate D2E/DX2 analytically ! ! D21 D(1,4,9,15) 81.1162 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) 82.3797 calculate D2E/DX2 analytically ! ! D23 D(5,4,9,13) -41.2354 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,15) -157.1358 calculate D2E/DX2 analytically ! ! D25 D(6,4,9,10) -162.7086 calculate D2E/DX2 analytically ! ! D26 D(6,4,9,13) 73.6763 calculate D2E/DX2 analytically ! ! D27 D(6,4,9,15) -42.224 calculate D2E/DX2 analytically ! ! D28 D(10,7,8,1) -41.5438 calculate D2E/DX2 analytically ! ! D29 D(10,7,8,12) -164.3231 calculate D2E/DX2 analytically ! ! D30 D(10,7,8,16) 79.435 calculate D2E/DX2 analytically ! ! D31 D(11,7,8,1) 138.6677 calculate D2E/DX2 analytically ! ! D32 D(11,7,8,12) 15.8883 calculate D2E/DX2 analytically ! ! D33 D(11,7,8,16) -100.3535 calculate D2E/DX2 analytically ! ! D34 D(8,7,10,9) 0.0087 calculate D2E/DX2 analytically ! ! D35 D(8,7,10,14) -179.7738 calculate D2E/DX2 analytically ! ! D36 D(11,7,10,9) 179.7831 calculate D2E/DX2 analytically ! ! D37 D(11,7,10,14) 0.0005 calculate D2E/DX2 analytically ! ! D38 D(4,9,10,7) 41.5611 calculate D2E/DX2 analytically ! ! D39 D(4,9,10,14) -138.6426 calculate D2E/DX2 analytically ! ! D40 D(13,9,10,7) 164.3354 calculate D2E/DX2 analytically ! ! D41 D(13,9,10,14) -15.8684 calculate D2E/DX2 analytically ! ! D42 D(15,9,10,7) -79.4164 calculate D2E/DX2 analytically ! ! D43 D(15,9,10,14) 100.3799 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251557 0.766434 -0.088094 2 1 0 -2.048391 1.135242 0.584003 3 1 0 -1.520993 1.120865 -1.102290 4 6 0 -1.246510 -0.774317 -0.088879 5 1 0 -1.512393 -1.129506 -1.103751 6 1 0 -2.041685 -1.149033 0.581908 7 6 0 1.259337 0.672760 -0.249242 8 6 0 0.085076 1.414914 0.317626 9 6 0 0.093927 -1.414300 0.317723 10 6 0 1.263583 -0.664889 -0.249121 11 1 0 2.074764 1.270713 -0.640729 12 1 0 0.094161 2.474768 0.001749 13 1 0 0.109810 -2.474197 0.002271 14 1 0 2.082778 -1.257741 -0.640487 15 1 0 0.180143 -1.422893 1.425214 16 1 0 0.171673 1.424517 1.425086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105748 0.000000 3 H 1.107615 1.766901 0.000000 4 C 1.540760 2.177659 2.166578 0.000000 5 H 2.166607 2.874872 2.250388 1.107618 0.000000 6 H 2.177663 2.284285 2.874035 1.105744 1.766911 7 C 2.517803 3.442275 2.942572 2.898106 3.414797 8 C 1.540040 2.168146 2.163813 2.594436 3.323596 9 C 2.594343 3.340748 3.324375 1.540024 2.163783 10 C 2.898369 3.860536 3.416238 2.517582 2.941480 11 H 3.409415 4.303339 3.628355 3.939231 4.340868 12 H 2.176565 2.593045 2.379219 3.515988 4.098041 13 H 3.516130 4.245502 4.099273 2.176580 2.379710 14 H 3.939570 4.928722 4.342603 3.409124 3.627163 15 H 3.022088 3.495433 3.968986 2.179097 3.057191 16 H 2.179076 2.391607 3.056952 3.022946 3.969147 6 7 8 9 10 6 H 0.000000 7 C 3.860892 0.000000 8 C 3.341673 1.500340 0.000000 9 C 2.168179 2.456716 2.829228 0.000000 10 C 3.442354 1.337656 2.456758 1.500342 0.000000 11 H 4.929012 1.084311 2.213164 3.471547 2.134930 12 H 4.246217 2.160524 1.105962 3.901883 3.359751 13 H 2.592483 3.359764 3.901954 1.105958 2.160553 14 H 4.303169 2.134938 3.471581 2.213189 1.084307 15 H 2.392213 2.891406 3.047776 1.110875 2.133498 16 H 3.497580 2.133431 1.110882 3.048144 2.891515 11 12 13 14 15 11 H 0.000000 12 H 2.405268 0.000000 13 H 4.277715 4.948990 0.000000 14 H 2.528467 4.277697 2.405309 0.000000 15 H 3.887573 4.150351 1.770579 2.813257 0.000000 16 H 2.813006 1.770572 4.150687 3.887599 2.847423 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -0.771750 -1.213522 -0.175216 2 1 0 -1.144076 -2.051468 0.442764 3 1 0 -1.127179 -1.413777 -1.204964 4 6 0 0.769008 -1.215045 -0.175867 5 1 0 1.123209 -1.414755 -1.206147 6 1 0 1.140206 -2.054440 0.440818 7 6 0 -0.667281 1.302107 -0.169979 8 6 0 -1.414552 0.096125 0.318091 9 6 0 1.414674 0.092810 0.318403 10 6 0 0.670374 1.300596 -0.169753 11 1 0 -1.261670 2.144196 -0.506607 12 1 0 -2.474309 0.130626 0.003645 13 1 0 2.474677 0.124971 0.004554 14 1 0 1.266795 2.141327 -0.506166 15 1 0 1.423467 0.105562 1.429170 16 1 0 -1.423954 0.109336 1.428856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088543 4.6008543 2.5802368 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.458396746316 -2.293224547256 -0.331110456236 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 H2 Shell 2 S 6 bf 5 - 5 -2.161991124753 -3.876712815111 0.836701803520 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 H3 Shell 3 S 6 bf 6 - 6 -2.130058845632 -2.671652193167 -2.277051600554 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 C4 Shell 4 SP 6 bf 7 - 10 1.453215352911 -2.296103037225 -0.332340545338 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.122557601339 -2.673500177964 -2.279286862142 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 H6 Shell 6 S 6 bf 12 - 12 2.154677333318 -3.882328266356 0.833024461638 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 C7 Shell 7 SP 6 bf 13 - 16 -1.260978346932 2.460625832762 -0.321213819135 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 C8 Shell 8 SP 6 bf 17 - 20 -2.673116414291 0.181649648228 0.601105578051 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 C9 Shell 9 SP 6 bf 21 - 24 2.673345920794 0.175385641946 0.601694965767 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 1.266822916943 2.457770095730 -0.320786466996 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -2.384210862415 4.051942302660 -0.957348701290 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -4.675767215096 0.246848279045 0.006888817514 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 4.676461911875 0.236160167333 0.008605818562 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 2.393895476859 4.046522329401 -0.956515569641 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 33 - 33 2.689962493147 0.199482619531 2.700740700166 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 34 - 34 -2.690882867295 0.206615949521 2.700145595551 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4656752152 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 1\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = -0.178023461217E-02 A.U. after 2 cycles NFock= 1 Conv=0.30D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.62D-01 Max=3.20D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-02 Max=1.85D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.90D-03 Max=5.36D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.00D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.04D-04 Max=4.70D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.75D-05 Max=9.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=9.79D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.70D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.17D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=1.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.84 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) Virtual (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 -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 1 1 C 1S 0.35634 0.24396 -0.38371 -0.19724 0.34952 2 1PX 0.04856 -0.14697 -0.07130 -0.14532 -0.18704 3 1PY 0.07669 0.07758 0.06893 0.16000 -0.06281 4 1PZ 0.02009 0.02737 0.00591 0.09190 -0.00542 5 2 H 1S 0.13565 0.11437 -0.18861 -0.10170 0.22131 6 3 H 1S 0.14208 0.11458 -0.17204 -0.12808 0.20123 7 4 C 1S 0.35637 -0.24357 -0.38390 -0.19731 -0.34951 8 1PX -0.04838 -0.14720 0.07132 0.14566 -0.18691 9 1PY 0.07679 -0.07732 0.06872 0.15967 0.06313 10 1PZ 0.02018 -0.02738 0.00583 0.09192 0.00566 11 5 H 1S 0.14211 -0.11438 -0.17208 -0.12810 -0.20122 12 6 H 1S 0.13564 -0.11420 -0.18872 -0.10179 -0.22129 13 7 C 1S 0.35187 0.19859 0.43335 -0.20262 -0.28105 14 1PX 0.07183 -0.15592 0.13509 -0.20400 0.20608 15 1PY -0.09520 -0.07826 0.05021 -0.16620 -0.01388 16 1PZ 0.02968 0.02935 0.00075 0.09570 -0.01258 17 8 C 1S 0.35645 0.46433 0.01557 0.36642 -0.07367 18 1PX 0.09266 -0.02198 0.02438 -0.11415 0.00708 19 1PY -0.00592 -0.00887 0.18616 0.01423 -0.27946 20 1PZ -0.03724 -0.02465 -0.00132 0.08370 -0.01291 21 9 C 1S 0.35648 -0.46428 0.01510 0.36650 0.07358 22 1PX -0.09268 -0.02193 -0.02397 0.11417 0.00767 23 1PY -0.00570 0.00873 0.18619 0.01400 0.27940 24 1PZ -0.03730 0.02470 -0.00126 0.08376 0.01309 25 10 C 1S 0.35189 -0.19900 0.43313 -0.20255 0.28116 26 1PX -0.07205 -0.15558 -0.13514 0.20364 0.20600 27 1PY -0.09505 0.07858 0.05060 -0.16668 0.01351 28 1PZ 0.02964 -0.02937 0.00067 0.09576 0.01266 29 11 H 1S 0.10934 0.10013 0.18340 -0.11822 -0.20144 30 12 H 1S 0.12784 0.22543 -0.00156 0.21365 -0.04005 31 13 H 1S 0.12785 -0.22540 -0.00178 0.21371 0.03997 32 14 H 1S 0.10934 -0.10030 0.18328 -0.11818 0.20150 33 15 H 1S 0.14655 -0.19398 0.00650 0.21342 0.04099 34 16 H 1S 0.14653 0.19404 0.00671 0.21339 -0.04099 6 7 8 9 10 O O O O O Eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 1 1 C 1S -0.18457 -0.00153 0.00403 -0.00730 -0.05843 2 1PX 0.07734 -0.16923 0.01291 0.28497 0.00046 3 1PY 0.10957 -0.16948 -0.20850 -0.24040 0.13717 4 1PZ 0.11119 -0.10116 0.38385 -0.16301 -0.22349 5 2 H 1S -0.11749 0.08627 0.25474 -0.00715 -0.20357 6 3 H 1S -0.18199 0.12121 -0.21759 0.07200 0.10556 7 4 C 1S 0.18456 -0.00189 0.00449 -0.00720 0.05834 8 1PX 0.07757 0.16868 -0.01282 -0.28557 0.00079 9 1PY -0.10945 -0.16961 -0.20890 -0.24005 -0.13722 10 1PZ -0.11243 -0.10097 0.38343 -0.16257 0.22339 11 5 H 1S 0.18272 0.12068 -0.21722 0.07177 -0.10558 12 6 H 1S 0.11715 0.08623 0.25491 -0.00668 0.20352 13 7 C 1S -0.26387 0.02220 0.01122 0.01720 -0.08313 14 1PX 0.17501 -0.23084 0.07610 -0.28015 0.03492 15 1PY -0.11933 0.29563 0.19229 -0.08310 -0.07490 16 1PZ 0.07889 -0.13953 0.07355 0.21874 -0.04509 17 8 C 1S 0.21259 0.02319 -0.01923 -0.01636 0.03691 18 1PX -0.12868 -0.33672 -0.01104 0.03970 -0.25724 19 1PY -0.06593 0.01005 -0.06060 0.39725 -0.00614 20 1PZ 0.22443 -0.06094 0.31014 0.14589 -0.37328 21 9 C 1S -0.21250 0.02362 -0.01969 -0.01646 -0.03684 22 1PX -0.12782 0.33704 0.01059 -0.03915 -0.25698 23 1PY 0.06641 0.00918 -0.06084 0.39731 0.00578 24 1PZ -0.22527 -0.06038 0.30937 0.14668 0.37344 25 10 C 1S 0.26385 0.02172 0.01173 0.01739 0.08310 26 1PX 0.17592 0.23124 -0.07535 0.27999 0.03377 27 1PY 0.11908 0.29487 0.19278 -0.08349 0.07510 28 1PZ -0.07923 -0.13929 0.07328 0.21887 0.04498 29 11 H 1S -0.27101 0.27318 0.06078 0.02852 -0.09414 30 12 H 1S 0.13729 0.23869 -0.06257 -0.05699 0.28508 31 13 H 1S -0.13673 0.23898 -0.06273 -0.05739 -0.28481 32 14 H 1S 0.27137 0.27268 0.06139 0.02881 0.09376 33 15 H 1S -0.24246 -0.02455 0.20155 0.10241 0.25033 34 16 H 1S 0.24199 -0.02498 0.20227 0.10199 -0.25009 11 12 13 14 15 O O O O O Eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 1 1 C 1S 0.07627 0.04098 0.02845 -0.00103 -0.01846 2 1PX 0.30018 0.00524 0.10530 0.02927 -0.44138 3 1PY 0.24676 0.27696 0.20688 -0.24344 0.03249 4 1PZ 0.19533 -0.04934 -0.25150 -0.34970 -0.02905 5 2 H 1S -0.09553 -0.16315 -0.24664 -0.01725 0.08080 6 3 H 1S -0.20173 0.01616 0.14474 0.29526 0.12533 7 4 C 1S 0.07636 -0.04091 0.02849 0.00116 -0.01844 8 1PX -0.29952 0.00443 -0.10514 0.02731 0.44157 9 1PY 0.24724 -0.27667 0.20732 0.24323 0.03284 10 1PZ 0.19579 0.04912 -0.25178 0.34976 -0.02715 11 5 H 1S -0.20163 -0.01633 0.14518 -0.29577 0.12348 12 6 H 1S -0.09559 0.16294 -0.24687 0.01629 0.08114 13 7 C 1S -0.02878 0.03642 -0.06261 -0.01263 0.01286 14 1PX -0.34757 0.00323 0.09888 0.00165 -0.26340 15 1PY 0.10872 -0.27822 0.28682 -0.15487 0.01512 16 1PZ -0.15638 0.08455 0.05326 0.12705 0.08885 17 8 C 1S 0.01332 0.09731 0.00583 -0.02355 -0.00285 18 1PX 0.13137 0.43205 0.00054 -0.02686 0.32944 19 1PY -0.06238 0.00475 -0.17519 0.34465 -0.02958 20 1PZ -0.11159 -0.13567 0.31452 0.17270 0.03592 21 9 C 1S 0.01325 -0.09725 0.00594 0.02361 -0.00273 22 1PX -0.13203 0.43200 -0.00108 -0.02579 -0.32967 23 1PY -0.06214 -0.00609 -0.17499 -0.34459 -0.03081 24 1PZ -0.11110 0.13587 0.31423 -0.17292 0.03511 25 10 C 1S -0.02862 -0.03645 -0.06269 0.01252 0.01291 26 1PX 0.34793 0.00375 -0.09829 0.00046 0.26339 27 1PY 0.10806 0.27842 0.28667 0.15494 0.01554 28 1PZ -0.15621 -0.08459 0.05334 -0.12748 0.08820 29 11 H 1S 0.23075 -0.17447 0.07938 -0.14847 0.12111 30 12 H 1S -0.06444 -0.24171 -0.06894 -0.02285 -0.27715 31 13 H 1S -0.06502 0.24177 -0.06879 0.02433 -0.27710 32 14 H 1S 0.23093 0.17452 0.07905 0.14779 0.12204 33 15 H 1S -0.07730 0.05464 0.24644 -0.13168 0.02952 34 16 H 1S -0.07769 -0.05465 0.24654 0.13164 0.02997 16 17 18 19 20 O O V V V Eigenvalues -- -0.39562 -0.34798 0.05455 0.14760 0.15683 1 1 C 1S -0.00988 0.05003 -0.03814 0.11930 0.14078 2 1PX 0.01321 -0.00316 0.05041 -0.10622 0.59156 3 1PY -0.24075 0.10043 -0.07819 0.34733 -0.08287 4 1PZ 0.27835 0.05950 -0.03006 0.12185 -0.03021 5 2 H 1S 0.28524 -0.01130 0.01890 0.11489 0.07033 6 3 H 1S -0.19544 -0.04045 0.00774 0.07924 0.05656 7 4 C 1S 0.00981 0.05004 0.03815 0.11912 -0.14102 8 1PX 0.01376 0.00344 0.05061 0.10754 0.59160 9 1PY 0.24076 0.10046 0.07808 0.34702 0.08115 10 1PZ -0.27834 0.05948 0.03010 0.12210 0.02964 11 5 H 1S 0.19577 -0.04036 -0.00770 0.07903 -0.05662 12 6 H 1S -0.28513 -0.01142 -0.01894 0.11498 -0.07044 13 7 C 1S 0.01650 0.00419 -0.00474 -0.08015 -0.05227 14 1PX -0.02412 0.01140 0.00138 0.07937 0.13559 15 1PY -0.25935 0.22783 -0.25101 0.19621 0.09409 16 1PZ 0.08380 0.59319 -0.64115 -0.10656 0.01805 17 8 C 1S 0.01457 -0.00831 0.01451 -0.06337 0.08425 18 1PX -0.00979 -0.04320 0.01586 -0.05811 0.19153 19 1PY 0.24050 -0.04440 -0.01457 0.47988 -0.04963 20 1PZ -0.20879 -0.18219 0.00404 0.04511 -0.08209 21 9 C 1S -0.01463 -0.00830 -0.01452 -0.06338 -0.08393 22 1PX -0.01023 0.04313 0.01591 0.05927 0.19119 23 1PY -0.24041 -0.04447 0.01451 0.47978 0.04887 24 1PZ 0.20881 -0.18214 -0.00401 0.04535 0.08179 25 10 C 1S -0.01652 0.00420 0.00476 -0.08013 0.05210 26 1PX -0.02363 -0.01109 0.00175 -0.07888 0.13526 27 1PY 0.25939 0.22783 0.25097 0.19636 -0.09418 28 1PZ -0.08389 0.59321 0.64116 -0.10660 -0.01804 29 11 H 1S -0.18533 -0.01126 0.00542 -0.13016 0.07466 30 12 H 1S 0.07319 0.08342 -0.03465 -0.01499 0.15981 31 13 H 1S -0.07307 0.08335 0.03462 -0.01509 -0.15980 32 14 H 1S 0.18526 -0.01128 -0.00541 -0.13017 -0.07463 33 15 H 1S 0.16777 -0.18433 -0.11200 -0.00163 -0.01445 34 16 H 1S -0.16769 -0.18438 0.11203 -0.00161 0.01474 21 22 23 24 25 V V V V V Eigenvalues -- 0.17053 0.17148 0.18696 0.20182 0.21161 1 1 C 1S -0.09828 -0.15219 -0.24526 -0.02905 -0.03629 2 1PX 0.05606 0.06088 -0.24313 0.00049 -0.10906 3 1PY -0.18640 -0.31382 -0.23903 -0.16167 -0.06138 4 1PZ -0.13509 -0.10147 -0.15143 0.33746 0.16143 5 2 H 1S 0.04912 -0.06300 0.02718 -0.31460 -0.15253 6 3 H 1S -0.09946 -0.00921 -0.09213 0.34309 0.14524 7 4 C 1S -0.09807 0.15224 0.24521 -0.02933 0.03624 8 1PX -0.05717 0.06159 -0.24252 -0.00051 -0.10913 9 1PY -0.18617 0.31355 0.23921 -0.16229 0.06225 10 1PZ -0.13527 0.10194 0.15233 0.33660 -0.16225 11 5 H 1S -0.09943 0.00937 0.09265 0.34263 -0.14608 12 6 H 1S 0.04916 0.06278 -0.02755 -0.31413 0.15350 13 7 C 1S -0.17013 0.15862 -0.07404 -0.05215 0.11726 14 1PX 0.12897 -0.20233 0.29204 0.03369 0.18285 15 1PY 0.31384 -0.19895 0.14482 0.05125 -0.10027 16 1PZ -0.09556 0.13979 0.00372 -0.03654 -0.03560 17 8 C 1S 0.24769 0.01599 0.17364 0.05472 -0.03053 18 1PX 0.31420 -0.02091 0.25511 0.20022 0.20698 19 1PY 0.08625 -0.48035 -0.00055 0.04190 -0.00609 20 1PZ -0.27815 0.00241 -0.22539 0.12408 0.31985 21 9 C 1S 0.24781 -0.01603 -0.17351 0.05488 0.03034 22 1PX -0.31416 -0.01975 0.25477 -0.20010 0.20707 23 1PY 0.08719 0.48038 0.00009 0.04211 0.00567 24 1PZ -0.27840 -0.00211 0.22556 0.12317 -0.31953 25 10 C 1S -0.17025 -0.15859 0.07393 -0.05222 -0.11737 26 1PX -0.12853 -0.20181 0.29164 -0.03367 0.18300 27 1PY 0.31436 0.19932 -0.14530 0.05150 0.09965 28 1PZ -0.09558 -0.13983 -0.00372 -0.03638 0.03574 29 11 H 1S -0.08699 -0.05459 0.13782 0.00768 0.06909 30 12 H 1S 0.03513 -0.02092 0.04021 0.19884 0.32323 31 13 H 1S 0.03537 0.02095 -0.04006 0.19836 -0.32295 32 14 H 1S -0.08687 0.05466 -0.13788 0.00773 -0.06880 33 15 H 1S 0.12123 0.01612 -0.11448 -0.18804 0.31380 34 16 H 1S 0.12121 -0.01624 0.11431 -0.18878 -0.31385 26 27 28 29 30 V V V V V Eigenvalues -- 0.21383 0.22908 0.23240 0.23274 0.23833 1 1 C 1S -0.08495 -0.01255 -0.12874 -0.07027 0.09940 2 1PX 0.02671 0.01261 0.06032 0.00976 -0.04602 3 1PY 0.12465 -0.17340 0.06967 0.15292 -0.06967 4 1PZ -0.18005 0.21403 0.14632 -0.31094 -0.00779 5 2 H 1S 0.26099 -0.21130 0.05715 0.31539 -0.10135 6 3 H 1S -0.08794 0.18182 0.21737 -0.19171 -0.07931 7 4 C 1S -0.08496 0.01236 -0.13038 0.06703 0.09901 8 1PX -0.02634 0.01266 -0.06042 0.00824 0.04581 9 1PY 0.12507 0.17368 0.07339 -0.15134 -0.06943 10 1PZ -0.17988 -0.21379 0.13803 0.31456 -0.00816 11 5 H 1S -0.08800 -0.18163 0.21198 0.19729 -0.07922 12 6 H 1S 0.26100 0.21145 0.06535 -0.31387 -0.10077 13 7 C 1S -0.13060 -0.39309 -0.15826 -0.21132 -0.24354 14 1PX 0.08632 -0.20466 0.12724 -0.08423 0.22234 15 1PY -0.09329 -0.00915 -0.14804 -0.15786 -0.10074 16 1PZ 0.01981 0.00651 0.08225 0.03470 0.03354 17 8 C 1S -0.05930 0.23084 -0.21122 0.09078 0.27065 18 1PX 0.24810 -0.01790 0.00706 0.01990 -0.14878 19 1PY 0.01077 0.05739 0.02123 -0.02054 0.12646 20 1PZ 0.23804 -0.02023 -0.27059 0.19838 0.03075 21 9 C 1S -0.05942 -0.23103 -0.20833 -0.09633 0.27068 22 1PX -0.24851 -0.01781 -0.00749 0.01976 0.14908 23 1PY 0.01124 -0.05747 0.02088 0.02144 0.12597 24 1PZ 0.23868 0.01976 -0.26516 -0.20538 0.03100 25 10 C 1S -0.13031 0.39309 -0.16433 0.20660 -0.24365 26 1PX -0.08681 -0.20464 -0.12497 -0.08759 -0.22259 27 1PY -0.09333 0.00950 -0.15173 0.15384 -0.10048 28 1PZ 0.01972 -0.00649 0.08301 -0.03247 0.03356 29 11 H 1S 0.22085 0.20360 0.29238 0.23142 0.34999 30 12 H 1S 0.34514 -0.18194 0.05339 0.01045 -0.27928 31 13 H 1S 0.34577 0.18173 0.05350 -0.00894 -0.27930 32 14 H 1S 0.22092 -0.20350 0.29851 -0.22293 0.35027 33 15 H 1S -0.21104 0.13342 0.35258 0.24722 -0.18353 34 16 H 1S -0.21033 -0.13289 0.35932 -0.23789 -0.18339 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S -0.10558 0.34460 -0.38784 -0.08169 2 1PX 0.07575 -0.21060 0.03852 -0.04307 3 1PY 0.08593 -0.10826 0.14603 0.10588 4 1PZ 0.10470 -0.04347 0.09316 0.09954 5 2 H 1S 0.08610 -0.30015 0.29631 0.04654 6 3 H 1S 0.18652 -0.30670 0.35050 0.12037 7 4 C 1S 0.10485 0.34440 0.38833 0.08188 8 1PX 0.07503 0.21049 0.03843 -0.04326 9 1PY -0.08583 -0.10851 -0.14617 -0.10581 10 1PZ -0.10472 -0.04409 -0.09345 -0.09964 11 5 H 1S -0.18584 -0.30688 -0.35097 -0.12054 12 6 H 1S -0.08553 -0.29983 -0.29671 -0.04673 13 7 C 1S 0.15735 -0.03307 0.01337 -0.18140 14 1PX 0.37798 0.02195 -0.12883 -0.11822 15 1PY -0.23089 -0.04820 0.17785 -0.23099 16 1PZ 0.10218 0.00973 -0.05944 0.11378 17 8 C 1S 0.05659 -0.21837 0.07614 -0.33548 18 1PX -0.25492 0.09309 0.07596 0.11378 19 1PY -0.03686 0.10019 -0.04183 -0.02330 20 1PZ -0.04032 -0.02441 -0.00435 -0.12151 21 9 C 1S -0.05576 -0.21855 -0.07618 0.33563 22 1PX -0.25453 -0.09359 0.07610 0.11382 23 1PY 0.03722 0.10040 0.04182 0.02302 24 1PZ 0.04044 -0.02417 0.00446 0.12169 25 10 C 1S -0.15727 -0.03346 -0.01347 0.18142 26 1PX 0.37857 -0.02093 -0.12935 -0.11765 27 1PY 0.23021 -0.04754 -0.17765 0.23129 28 1PZ -0.10211 0.00944 0.05940 -0.11384 29 11 H 1S 0.24727 0.06120 -0.19725 0.23396 30 12 H 1S -0.24369 0.19952 0.00379 0.24018 31 13 H 1S 0.24300 0.20027 -0.00378 -0.24028 32 14 H 1S -0.24745 0.06047 0.19743 -0.23400 33 15 H 1S 0.00103 0.15652 0.05145 -0.29526 34 16 H 1S -0.00174 0.15663 -0.05147 0.29507 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08720 2 1PX -0.02008 0.99644 3 1PY -0.03532 0.02853 1.03155 4 1PZ -0.01236 0.01255 -0.03481 1.12821 5 2 H 1S 0.50941 -0.26757 -0.62695 0.50135 0.87780 6 3 H 1S 0.50541 -0.25577 -0.12665 -0.79907 0.01494 7 4 C 1S 0.20388 0.44200 0.03376 0.01633 -0.00769 8 1PX -0.44192 -0.74197 -0.02705 -0.01559 0.00788 9 1PY 0.03461 0.02868 0.09331 0.01110 -0.00521 10 1PZ 0.01671 0.01632 0.01107 0.06651 -0.00929 11 5 H 1S -0.00657 -0.00446 -0.00797 0.00299 0.03846 12 6 H 1S -0.00771 -0.00790 -0.00523 -0.00927 -0.02390 13 7 C 1S 0.00014 -0.00204 -0.00616 0.00737 0.03572 14 1PX -0.00307 0.00738 0.01056 -0.00777 -0.02687 15 1PY 0.00374 -0.00883 0.00684 -0.00025 -0.04310 16 1PZ 0.00259 0.00270 -0.02781 -0.00140 0.01993 17 8 C 1S 0.19918 -0.15596 0.38560 0.14116 -0.00896 18 1PX 0.20376 -0.05019 0.31253 0.11229 -0.00884 19 1PY -0.36155 0.26576 -0.51731 -0.23031 0.00104 20 1PZ -0.14430 0.10233 -0.23125 -0.01691 0.00196 21 9 C 1S -0.00054 -0.00424 -0.00697 -0.00336 0.01891 22 1PX 0.01077 0.02270 -0.00528 -0.00220 -0.01657 23 1PY -0.00220 0.02052 0.00905 0.00411 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0.02869 0.01159 16 1PZ 0.01055 0.02947 0.03447 0.06093 0.02085 17 8 C 1S 0.00068 -0.00054 0.00422 -0.00699 -0.00333 18 1PX 0.00157 -0.01077 0.02266 0.00525 0.00220 19 1PY 0.00513 -0.00218 -0.02056 0.00910 0.00408 20 1PZ 0.00738 -0.00861 -0.00405 -0.00309 -0.00144 21 9 C 1S 0.01981 0.19918 0.15683 0.38512 0.14147 22 1PX -0.01598 -0.20452 -0.05145 -0.31340 -0.11306 23 1PY -0.03128 -0.36102 -0.26676 -0.51571 -0.23050 24 1PZ -0.00803 -0.14454 -0.10304 -0.23137 -0.01724 25 10 C 1S 0.00354 0.00013 0.00203 -0.00616 0.00738 26 1PX 0.00109 0.00307 0.00738 -0.01056 0.00777 27 1PY -0.00624 0.00372 0.00883 0.00682 -0.00027 28 1PZ -0.00642 0.00259 -0.00275 -0.02783 -0.00139 29 11 H 1S 0.00304 0.00835 -0.00372 0.00451 0.00275 30 12 H 1S -0.01531 0.03544 -0.05779 0.00797 0.00444 31 13 H 1S -0.00590 -0.01077 0.00512 -0.01094 -0.00139 32 14 H 1S 0.00266 0.02590 0.01900 0.04534 0.01616 33 15 H 1S 0.00223 0.00244 -0.00126 0.00142 -0.00914 34 16 H 1S 0.05902 -0.00610 -0.00559 -0.01069 -0.00309 11 12 13 14 15 11 5 H 1S 0.87182 12 6 H 1S 0.01494 0.87780 13 7 C 1S 0.00354 0.00628 1.11046 14 1PX -0.00111 0.00187 -0.04347 1.00381 15 1PY -0.00623 -0.00822 0.04582 -0.03269 1.02305 16 1PZ -0.00640 -0.01384 -0.01437 0.01148 -0.00460 17 8 C 1S 0.01974 0.01897 0.22992 -0.20367 -0.35801 18 1PX 0.01586 0.01655 0.24905 -0.11780 -0.32255 19 1PY -0.03123 -0.03121 0.37750 -0.31588 -0.41182 20 1PZ -0.00798 -0.01249 -0.16561 0.13505 0.24923 21 9 C 1S 0.00070 -0.00896 -0.00181 -0.00740 0.00462 22 1PX -0.00157 0.00884 0.01015 0.01830 0.01265 23 1PY 0.00514 0.00102 -0.00055 -0.02203 0.00503 24 1PZ 0.00737 0.00197 -0.00515 0.00478 -0.02456 25 10 C 1S 0.00024 0.03574 0.32315 0.50972 -0.00870 26 1PX -0.00011 0.02678 -0.50974 -0.60684 -0.00254 27 1PY 0.00386 -0.04318 -0.00755 0.00438 0.24337 28 1PZ 0.01049 0.01997 0.00503 -0.00275 0.28812 29 11 H 1S 0.00265 0.00729 0.57468 -0.43650 0.61919 30 12 H 1S -0.00588 -0.00554 -0.00724 -0.00195 0.00105 31 13 H 1S -0.01528 0.00845 0.03708 0.04662 0.01246 32 14 H 1S 0.00306 -0.00913 -0.01880 -0.02014 0.00333 33 15 H 1S 0.05906 -0.01779 0.00113 0.00490 -0.03780 34 16 H 1S 0.00221 0.00426 0.00336 0.00175 0.01643 16 17 18 19 20 16 1PZ 1.01883 17 8 C 1S 0.13318 1.08170 18 1PX 0.12568 -0.04107 1.07140 19 1PY 0.23299 -0.00484 -0.00395 0.98622 20 1PZ 0.05280 0.02500 0.04289 -0.00283 1.11548 21 9 C 1S -0.01142 -0.02937 -0.02117 0.00268 0.01225 22 1PX 0.00676 0.02117 0.01070 -0.00016 -0.01696 23 1PY -0.01796 0.00262 0.00001 -0.05052 -0.00199 24 1PZ -0.05535 0.01226 0.01696 -0.00206 -0.01505 25 10 C 1S 0.00522 -0.00181 -0.01015 -0.00053 -0.00516 26 1PX 0.00292 0.00742 0.01832 0.02200 -0.00482 27 1PY 0.28808 0.00460 -0.01266 0.00501 -0.02456 28 1PZ 0.86012 -0.01142 -0.00678 -0.01794 -0.05536 29 11 H 1S -0.24784 -0.01888 -0.01360 -0.02379 0.01790 30 12 H 1S -0.01395 0.51151 -0.79742 0.02622 -0.27173 31 13 H 1S 0.03481 0.01014 0.00500 -0.00098 -0.00292 32 14 H 1S -0.00430 0.04484 0.04405 0.06665 -0.02622 33 15 H 1S -0.10151 0.00348 0.00802 0.00100 0.00666 34 16 H 1S 0.03730 0.50142 0.02102 0.00095 0.84196 21 22 23 24 25 21 9 C 1S 1.08169 22 1PX 0.04106 1.07145 23 1PY -0.00494 0.00377 0.98621 24 1PZ 0.02503 -0.04293 -0.00277 1.11544 25 10 C 1S 0.22991 -0.24809 0.37813 -0.16561 1.11047 26 1PX 0.20280 -0.11623 0.31517 -0.13447 0.04358 27 1PY -0.35848 0.32175 -0.41339 0.24954 0.04573 28 1PZ 0.13322 -0.12516 0.23336 0.05277 -0.01434 29 11 H 1S 0.04484 -0.04388 0.06676 -0.02622 -0.01880 30 12 H 1S 0.01013 -0.00499 -0.00096 -0.00292 0.03709 31 13 H 1S 0.51152 0.79762 0.02447 -0.27128 -0.00724 32 14 H 1S -0.01888 0.01353 -0.02383 0.01790 0.57468 33 15 H 1S 0.50143 -0.02150 0.00068 0.84195 0.00336 34 16 H 1S 0.00348 -0.00802 0.00101 0.00665 0.00114 26 27 28 29 30 26 1PX 1.00396 27 1PY 0.03273 1.02290 28 1PZ -0.01150 -0.00457 1.01884 29 11 H 1S 0.02015 0.00328 -0.00429 0.86557 30 12 H 1S -0.04659 0.01257 0.03482 -0.01609 0.87131 31 13 H 1S 0.00196 0.00106 -0.01395 -0.01149 0.00441 32 14 H 1S 0.43799 0.61819 -0.24769 -0.01336 -0.01149 33 15 H 1S -0.00172 0.01643 0.03728 0.00243 -0.00153 34 16 H 1S -0.00496 -0.03779 -0.10154 0.02894 0.01889 31 32 33 34 31 13 H 1S 0.87131 32 14 H 1S -0.01609 0.86557 33 15 H 1S 0.01888 0.02896 0.85915 34 16 H 1S -0.00152 0.00243 0.02292 0.85916 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08720 2 1PX 0.00000 0.99644 3 1PY 0.00000 0.00000 1.03155 4 1PZ 0.00000 0.00000 0.00000 1.12821 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.87780 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.87183 7 4 C 1S 0.00000 1.08719 8 1PX 0.00000 0.00000 0.99630 9 1PY 0.00000 0.00000 0.00000 1.03173 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.12816 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.87182 12 6 H 1S 0.00000 0.87780 13 7 C 1S 0.00000 0.00000 1.11046 14 1PX 0.00000 0.00000 0.00000 1.00381 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02305 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01883 17 8 C 1S 0.00000 1.08170 18 1PX 0.00000 0.00000 1.07140 19 1PY 0.00000 0.00000 0.00000 0.98622 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11548 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.08169 22 1PX 0.00000 1.07145 23 1PY 0.00000 0.00000 0.98621 24 1PZ 0.00000 0.00000 0.00000 1.11544 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.11047 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.00396 27 1PY 0.00000 1.02290 28 1PZ 0.00000 0.00000 1.01884 29 11 H 1S 0.00000 0.00000 0.00000 0.86557 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87131 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.87131 32 14 H 1S 0.00000 0.86557 33 15 H 1S 0.00000 0.00000 0.85915 34 16 H 1S 0.00000 0.00000 0.00000 0.85916 Gross orbital populations: 1 1 1 C 1S 1.08720 2 1PX 0.99644 3 1PY 1.03155 4 1PZ 1.12821 5 2 H 1S 0.87780 6 3 H 1S 0.87183 7 4 C 1S 1.08719 8 1PX 0.99630 9 1PY 1.03173 10 1PZ 1.12816 11 5 H 1S 0.87182 12 6 H 1S 0.87780 13 7 C 1S 1.11046 14 1PX 1.00381 15 1PY 1.02305 16 1PZ 1.01883 17 8 C 1S 1.08170 18 1PX 1.07140 19 1PY 0.98622 20 1PZ 1.11548 21 9 C 1S 1.08169 22 1PX 1.07145 23 1PY 0.98621 24 1PZ 1.11544 25 10 C 1S 1.11047 26 1PX 1.00396 27 1PY 1.02290 28 1PZ 1.01884 29 11 H 1S 0.86557 30 12 H 1S 0.87131 31 13 H 1S 0.87131 32 14 H 1S 0.86557 33 15 H 1S 0.85915 34 16 H 1S 0.85916 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243395 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877795 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871833 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243388 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871817 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877798 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156150 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254795 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.254793 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156166 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865574 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871309 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871311 0.000000 0.000000 0.000000 14 H 0.000000 0.865571 0.000000 0.000000 15 H 0.000000 0.000000 0.859149 0.000000 16 H 0.000000 0.000000 0.000000 0.859156 Mulliken charges: 1 1 C -0.243395 2 H 0.122205 3 H 0.128167 4 C -0.243388 5 H 0.128183 6 H 0.122202 7 C -0.156150 8 C -0.254795 9 C -0.254793 10 C -0.156166 11 H 0.134426 12 H 0.128691 13 H 0.128689 14 H 0.134429 15 H 0.140851 16 H 0.140844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006977 4 C 0.006997 7 C -0.021723 8 C 0.014740 9 C 0.014747 10 C -0.021737 APT charges: 1 1 C -0.218684 2 H 0.111865 3 H 0.116734 4 C -0.218681 5 H 0.116736 6 H 0.111877 7 C -0.143313 8 C -0.271764 9 C -0.271739 10 C -0.143359 11 H 0.146461 12 H 0.129019 13 H 0.129018 14 H 0.146467 15 H 0.129671 16 H 0.129665 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009915 4 C 0.009932 7 C 0.003147 8 C -0.013079 9 C -0.013050 10 C 0.003108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656752152D+02 E-N=-2.509985838728D+02 KE=-2.116451031536D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074398 -1.101740 2 O -0.947616 -0.976041 3 O -0.945308 -0.963977 4 O -0.796647 -0.808149 5 O -0.758706 -0.774672 6 O -0.624898 -0.660291 7 O -0.616116 -0.612697 8 O -0.592618 -0.598276 9 O -0.513315 -0.470839 10 O -0.499024 -0.526552 11 O -0.495648 -0.489370 12 O -0.471690 -0.475182 13 O -0.469722 -0.482289 14 O -0.420035 -0.428991 15 O -0.416567 -0.418345 16 O -0.395617 -0.424624 17 O -0.347982 -0.370220 18 V 0.054553 -0.251925 19 V 0.147603 -0.186538 20 V 0.156825 -0.183983 21 V 0.170526 -0.193606 22 V 0.171476 -0.167400 23 V 0.186963 -0.185632 24 V 0.201820 -0.242794 25 V 0.211610 -0.222570 26 V 0.213827 -0.234879 27 V 0.229082 -0.222715 28 V 0.232403 -0.227687 29 V 0.232736 -0.215903 30 V 0.238326 -0.227061 31 V 0.240660 -0.175085 32 V 0.240770 -0.235250 33 V 0.242219 -0.233325 34 V 0.247343 -0.211120 Total kinetic energy from orbitals=-2.116451031536D+01 Exact polarizability: 57.668 -0.022 38.400 0.001 -2.597 29.442 Approx polarizability: 41.070 -0.018 25.545 0.001 -2.189 20.649 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 --- -43.2561 -2.4293 -0.8182 -0.0043 0.2574 0.6758 Low frequencies --- 3.2254 170.1316 366.9302 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6168192 2.1083026 5.5104667 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 -- -43.2553 170.1316 366.9302 Red. masses -- 1.6150 1.7783 1.9820 Frc consts -- 0.0018 0.0303 0.1572 IR Inten -- 0.2870 0.0049 1.1683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.14 0.00 -0.03 0.06 0.05 0.02 0.00 2 1 0.17 0.08 0.41 0.02 0.04 0.17 0.05 0.03 0.01 3 1 -0.16 -0.33 0.25 0.02 -0.19 0.08 0.07 0.00 0.00 4 6 0.00 0.05 -0.14 0.00 -0.03 0.06 0.05 -0.02 0.00 5 1 -0.16 0.33 -0.25 -0.02 -0.19 0.08 0.07 0.00 0.00 6 1 0.17 -0.08 -0.41 -0.02 0.04 0.17 0.05 -0.03 -0.01 7 6 0.02 0.00 -0.04 0.00 0.03 0.08 0.00 0.07 0.19 8 6 -0.02 0.02 -0.06 -0.08 0.00 -0.13 -0.04 0.01 -0.03 9 6 -0.02 -0.02 0.06 0.08 0.00 -0.13 -0.04 -0.01 0.03 10 6 0.02 0.00 0.04 0.00 0.03 0.08 0.00 -0.07 -0.19 11 1 0.05 0.00 -0.08 0.03 0.11 0.23 0.01 0.18 0.45 12 1 0.01 0.00 -0.18 0.00 0.00 -0.41 0.04 0.01 -0.31 13 1 0.01 0.00 0.18 0.00 0.00 -0.41 0.04 -0.01 0.31 14 1 0.04 0.00 0.08 -0.03 0.11 0.23 0.01 -0.18 -0.45 15 1 -0.15 -0.11 0.06 0.38 0.01 -0.13 -0.33 0.09 0.04 16 1 -0.15 0.11 -0.06 -0.38 0.01 -0.13 -0.33 -0.09 -0.04 4 5 6 A A A Frequencies -- 451.6906 507.7569 680.6429 Red. masses -- 2.9857 4.6303 1.8407 Frc consts -- 0.3589 0.7033 0.5024 IR Inten -- 8.4140 0.1217 4.1944 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.14 0.00 0.20 0.19 0.06 0.02 0.05 0.06 2 1 -0.02 -0.01 0.17 0.12 0.22 0.06 0.00 -0.07 -0.14 3 1 -0.07 -0.28 0.07 0.18 0.27 0.05 0.03 0.30 -0.01 4 6 -0.02 -0.14 0.00 0.20 -0.19 -0.06 0.02 -0.05 -0.06 5 1 0.07 -0.29 0.07 0.18 -0.27 -0.05 0.03 -0.30 0.01 6 1 0.02 -0.01 0.17 0.12 -0.22 -0.06 0.00 0.07 0.14 7 6 0.00 0.16 0.01 -0.18 0.14 -0.10 0.07 -0.12 -0.01 8 6 0.20 -0.01 -0.06 -0.03 0.15 0.03 -0.06 -0.01 0.09 9 6 -0.20 -0.01 -0.06 -0.03 -0.15 -0.03 -0.06 0.01 -0.09 10 6 0.00 0.16 0.01 -0.18 -0.14 0.10 0.07 0.12 0.01 11 1 -0.09 0.18 0.26 -0.06 0.16 -0.20 0.01 -0.22 -0.20 12 1 0.15 -0.02 0.10 -0.05 -0.11 0.05 0.02 0.00 -0.25 13 1 -0.15 -0.02 0.10 -0.05 0.12 -0.05 0.02 0.00 0.25 14 1 0.09 0.18 0.26 -0.06 -0.16 0.20 0.01 0.22 0.20 15 1 -0.38 -0.01 -0.05 -0.01 -0.27 -0.03 -0.43 -0.07 -0.06 16 1 0.38 -0.02 -0.05 -0.01 0.27 0.03 -0.43 0.07 0.06 7 8 9 A A A Frequencies -- 746.6215 776.8240 910.6713 Red. masses -- 1.2397 1.2224 1.9673 Frc consts -- 0.4072 0.4346 0.9613 IR Inten -- 45.3560 43.5989 1.2585 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.06 0.01 -0.02 -0.04 0.08 0.10 -0.03 2 1 -0.23 -0.19 -0.33 0.07 0.04 0.10 0.27 0.09 0.13 3 1 0.22 0.34 -0.11 -0.10 -0.13 0.04 -0.15 0.00 0.07 4 6 -0.02 -0.04 0.06 -0.01 -0.02 -0.04 -0.08 0.10 -0.03 5 1 -0.22 0.34 -0.11 0.10 -0.13 0.04 0.15 0.00 0.07 6 1 0.23 -0.19 -0.33 -0.07 0.04 0.10 -0.27 0.09 0.13 7 6 0.00 0.04 -0.01 0.00 0.04 0.06 0.01 -0.06 -0.05 8 6 0.05 -0.01 0.01 0.04 0.01 0.02 0.12 -0.04 0.06 9 6 -0.05 -0.01 0.01 -0.04 0.01 0.02 -0.12 -0.04 0.06 10 6 0.00 0.04 -0.01 0.00 0.04 0.06 -0.01 -0.06 -0.05 11 1 -0.04 -0.02 -0.06 -0.02 -0.22 -0.56 -0.08 0.01 0.29 12 1 0.11 -0.05 -0.24 0.09 0.04 -0.18 0.20 -0.15 -0.33 13 1 -0.11 -0.05 -0.24 -0.09 0.04 -0.18 -0.20 -0.15 -0.33 14 1 0.04 -0.02 -0.06 0.02 -0.22 -0.56 0.08 0.01 0.29 15 1 0.19 0.07 0.00 0.16 -0.13 0.01 0.26 0.05 0.03 16 1 -0.19 0.07 0.00 -0.16 -0.12 0.01 -0.26 0.05 0.03 10 11 12 A A A Frequencies -- 913.0247 939.2883 987.4063 Red. masses -- 2.0300 1.4094 2.3337 Frc consts -- 0.9970 0.7326 1.3406 IR Inten -- 0.4967 0.1220 8.2435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 0.07 0.01 0.01 0.04 0.12 0.12 0.07 2 1 -0.10 -0.28 -0.26 0.01 -0.05 -0.06 -0.01 0.11 0.00 3 1 -0.06 0.24 -0.02 0.03 0.13 -0.01 0.37 0.03 -0.04 4 6 -0.05 0.10 -0.07 0.01 -0.01 -0.04 -0.12 0.12 0.07 5 1 -0.06 -0.25 0.02 0.03 -0.13 0.01 -0.37 0.03 -0.04 6 1 -0.10 0.28 0.26 0.01 0.05 0.06 0.01 0.11 0.00 7 6 -0.06 0.09 -0.06 0.03 -0.07 -0.09 -0.01 -0.02 0.07 8 6 0.12 -0.01 0.03 -0.04 -0.01 -0.02 0.03 -0.07 -0.12 9 6 0.12 0.01 -0.03 -0.04 0.01 0.02 -0.03 -0.07 -0.12 10 6 -0.06 -0.09 0.06 0.03 0.07 0.09 0.01 -0.02 0.07 11 1 -0.04 0.12 0.04 0.02 0.20 0.60 -0.01 -0.14 -0.21 12 1 0.19 -0.10 -0.31 -0.07 -0.06 0.10 -0.04 -0.29 0.15 13 1 0.19 0.10 0.31 -0.07 0.06 -0.10 0.04 -0.29 0.15 14 1 -0.04 -0.12 -0.04 0.02 -0.20 -0.60 0.01 -0.14 -0.21 15 1 -0.18 -0.19 0.00 0.08 -0.18 0.01 -0.31 -0.11 -0.08 16 1 -0.18 0.19 0.00 0.09 0.18 -0.01 0.31 -0.11 -0.08 13 14 15 A A A Frequencies -- 989.4738 1048.8267 1075.1927 Red. masses -- 1.9427 1.9614 2.1215 Frc consts -- 1.1206 1.2712 1.4450 IR Inten -- 17.0370 2.9783 1.2714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 -0.04 0.04 -0.02 -0.01 -0.01 0.04 0.12 2 1 -0.21 0.32 0.19 0.31 -0.18 -0.05 -0.23 -0.02 -0.10 3 1 -0.14 -0.08 0.04 -0.10 0.00 0.03 0.04 0.30 0.01 4 6 -0.03 -0.11 0.04 -0.04 -0.01 -0.01 -0.01 -0.04 -0.12 5 1 -0.14 0.08 -0.04 0.10 0.00 0.03 0.04 -0.30 -0.01 6 1 -0.21 -0.32 -0.19 -0.31 -0.18 -0.05 -0.23 0.02 0.10 7 6 -0.05 -0.08 -0.02 -0.04 0.14 -0.04 0.01 -0.02 0.11 8 6 0.13 -0.02 -0.01 -0.10 -0.08 0.04 0.01 -0.03 -0.14 9 6 0.13 0.02 0.01 0.10 -0.08 0.04 0.01 0.03 0.14 10 6 -0.05 0.08 0.02 0.04 0.14 -0.04 0.01 0.02 -0.11 11 1 -0.30 -0.16 0.21 -0.21 0.01 -0.03 -0.13 -0.21 -0.14 12 1 0.15 -0.02 -0.22 -0.12 -0.48 0.11 -0.07 -0.22 0.15 13 1 0.15 0.02 0.22 0.12 -0.48 0.11 -0.07 0.22 -0.15 14 1 -0.30 0.16 -0.21 0.21 0.01 -0.03 -0.13 0.21 0.14 15 1 -0.10 0.03 0.01 0.08 0.09 0.02 0.27 -0.24 0.09 16 1 -0.10 -0.03 -0.01 -0.08 0.08 0.02 0.27 0.23 -0.09 16 17 18 A A A Frequencies -- 1117.7040 1143.1412 1157.8392 Red. masses -- 1.2246 1.1532 1.1816 Frc consts -- 0.9013 0.8879 0.9333 IR Inten -- 2.8575 1.3962 0.2469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.03 -0.01 0.00 -0.06 0.01 -0.06 0.04 2 1 0.00 0.00 0.00 -0.08 0.10 0.07 -0.37 0.11 0.01 3 1 0.17 -0.09 -0.01 0.04 -0.18 -0.03 0.49 -0.20 -0.10 4 6 0.02 0.03 0.03 -0.01 0.00 0.06 0.01 0.06 -0.04 5 1 -0.17 -0.09 -0.01 0.04 0.18 0.03 0.49 0.20 0.10 6 1 0.00 0.00 0.00 -0.08 -0.10 -0.07 -0.38 -0.11 -0.01 7 6 0.00 0.04 -0.05 0.02 0.01 0.02 -0.01 -0.02 0.00 8 6 -0.02 -0.05 0.02 -0.01 -0.02 0.04 0.00 0.04 0.03 9 6 0.02 -0.05 0.02 -0.01 0.02 -0.04 0.00 -0.04 -0.03 10 6 0.00 0.04 -0.05 0.02 -0.01 -0.02 -0.01 0.02 0.00 11 1 -0.25 -0.07 0.10 0.12 0.05 -0.04 -0.08 -0.05 0.03 12 1 0.00 0.31 -0.01 -0.02 -0.50 0.01 0.01 0.18 -0.01 13 1 0.00 0.31 -0.01 -0.01 0.50 -0.01 0.01 -0.18 0.01 14 1 0.25 -0.08 0.10 0.12 -0.05 0.04 -0.08 0.05 -0.03 15 1 0.05 -0.52 0.01 -0.07 -0.41 -0.03 -0.01 -0.06 -0.02 16 1 -0.06 -0.52 0.01 -0.07 0.41 0.03 -0.01 0.06 0.02 19 20 21 A A A Frequencies -- 1164.2745 1173.3467 1177.0889 Red. masses -- 1.2025 1.3316 1.3040 Frc consts -- 0.9604 1.0801 1.0645 IR Inten -- 3.2484 2.3946 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.05 0.10 -0.03 0.01 -0.01 0.04 0.06 2 1 0.42 -0.29 -0.11 0.16 -0.11 -0.05 -0.29 0.13 0.02 3 1 -0.26 0.24 0.08 0.01 0.02 0.02 0.06 0.01 0.02 4 6 0.03 0.02 0.05 -0.10 -0.03 0.01 -0.01 -0.04 -0.06 5 1 0.26 0.24 0.08 0.00 0.02 0.02 0.06 -0.01 -0.02 6 1 -0.42 -0.29 -0.11 -0.16 -0.11 -0.05 -0.29 -0.12 -0.02 7 6 0.01 -0.01 0.02 0.00 0.00 -0.02 0.01 0.03 -0.04 8 6 0.02 -0.03 -0.06 -0.02 0.04 0.02 -0.01 -0.08 0.01 9 6 -0.02 -0.02 -0.06 0.02 0.04 0.02 -0.01 0.07 -0.01 10 6 -0.01 -0.01 0.02 0.00 0.00 -0.02 0.01 -0.03 0.04 11 1 -0.03 -0.06 -0.04 0.47 0.32 -0.06 0.28 0.21 -0.05 12 1 0.00 0.27 0.02 0.01 0.03 -0.04 -0.01 -0.24 0.00 13 1 0.00 0.27 0.02 -0.01 0.03 -0.04 -0.01 0.24 0.00 14 1 0.03 -0.06 -0.04 -0.47 0.32 -0.06 0.29 -0.21 0.05 15 1 -0.10 0.05 -0.05 -0.04 -0.33 0.02 -0.03 0.45 -0.01 16 1 0.10 0.05 -0.05 0.03 -0.33 0.02 -0.03 -0.45 0.01 22 23 24 A A A Frequencies -- 1240.6960 1258.4827 1272.6709 Red. masses -- 1.0498 2.3747 1.1174 Frc consts -- 0.9521 2.2159 1.0664 IR Inten -- 2.0795 0.0714 35.4179 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.19 -0.08 -0.03 0.02 0.04 0.01 2 1 0.22 -0.15 -0.11 0.02 -0.03 -0.05 -0.07 -0.12 -0.23 3 1 0.39 -0.34 -0.08 -0.01 -0.01 0.02 -0.06 -0.25 0.08 4 6 0.00 0.01 -0.02 -0.19 -0.08 -0.03 0.01 -0.04 -0.01 5 1 -0.40 -0.34 -0.08 0.01 -0.01 0.02 -0.06 0.25 -0.08 6 1 -0.22 -0.15 -0.10 -0.02 -0.03 -0.05 -0.07 0.12 0.23 7 6 0.01 0.00 0.01 0.01 -0.04 0.01 0.00 0.02 -0.01 8 6 0.00 -0.02 0.03 -0.06 0.11 0.01 0.04 -0.03 -0.03 9 6 0.00 -0.02 0.03 0.06 0.11 0.01 0.04 0.03 0.03 10 6 -0.01 0.00 0.01 -0.01 -0.04 0.01 0.00 -0.02 0.01 11 1 0.08 0.04 -0.03 -0.45 -0.31 0.14 -0.02 0.00 0.00 12 1 0.03 0.20 -0.03 -0.01 0.25 -0.07 -0.10 0.11 0.40 13 1 -0.03 0.20 -0.03 0.01 0.25 -0.07 -0.10 -0.11 -0.40 14 1 -0.08 0.04 -0.03 0.45 -0.31 0.14 -0.02 0.00 0.00 15 1 0.00 0.29 0.02 -0.18 0.11 0.00 -0.40 -0.07 0.02 16 1 0.00 0.30 0.02 0.19 0.11 0.00 -0.41 0.07 -0.02 25 26 27 A A A Frequencies -- 1277.9466 1281.1607 1287.8745 Red. masses -- 1.1161 1.1260 1.0874 Frc consts -- 1.0740 1.0889 1.0626 IR Inten -- 0.4142 15.9091 22.2602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.01 0.04 -0.02 0.00 -0.02 -0.05 -0.02 2 1 0.14 0.16 0.35 0.02 0.00 0.01 0.26 0.15 0.39 3 1 0.17 0.35 -0.15 0.02 0.01 -0.01 0.29 0.36 -0.19 4 6 -0.03 0.05 0.01 -0.04 -0.02 -0.01 0.02 -0.05 -0.02 5 1 0.17 -0.35 0.15 -0.03 0.02 -0.01 -0.29 0.36 -0.19 6 1 0.14 -0.16 -0.35 -0.02 0.00 0.01 -0.26 0.15 0.39 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 0.03 -0.01 -0.02 0.04 0.01 -0.03 0.00 0.01 0.01 9 6 0.03 0.01 0.02 -0.05 0.01 -0.03 0.00 0.00 0.01 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 12 1 -0.06 -0.01 0.26 -0.12 0.09 0.48 0.01 0.01 -0.02 13 1 -0.06 0.02 -0.26 0.12 0.09 0.48 -0.01 0.01 -0.02 14 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 1 -0.28 0.03 0.02 0.49 0.02 -0.03 -0.02 0.01 0.00 16 1 -0.29 -0.02 -0.02 -0.49 0.02 -0.03 0.02 0.01 0.00 28 29 30 A A A Frequencies -- 1300.5484 1322.9227 1339.9968 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3786 5.1778 28.6370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 0.01 -0.06 0.06 0.02 -0.08 0.00 0.01 2 1 0.16 0.02 0.09 0.24 -0.12 -0.01 0.25 -0.23 -0.13 3 1 0.22 -0.03 -0.07 0.28 -0.12 -0.07 0.17 -0.15 -0.03 4 6 -0.04 -0.08 -0.01 -0.06 -0.06 -0.02 0.08 0.00 0.01 5 1 0.22 0.03 0.07 0.28 0.12 0.07 -0.17 -0.15 -0.03 6 1 0.16 -0.02 -0.09 0.24 0.12 0.01 -0.26 -0.22 -0.13 7 6 -0.02 0.03 0.00 0.08 0.10 -0.04 0.00 -0.05 0.01 8 6 0.00 -0.16 0.01 -0.02 -0.02 0.01 0.04 0.15 -0.02 9 6 0.00 0.16 -0.01 -0.02 0.02 -0.01 -0.04 0.15 -0.02 10 6 -0.02 -0.03 0.00 0.08 -0.10 0.04 0.00 -0.05 0.01 11 1 0.19 0.13 -0.07 -0.43 -0.24 0.10 -0.14 -0.12 0.07 12 1 0.05 0.41 -0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 13 1 0.05 -0.41 0.12 -0.01 0.19 0.02 0.00 -0.41 0.01 14 1 0.19 -0.13 0.07 -0.43 0.24 -0.10 0.14 -0.12 0.07 15 1 0.12 -0.34 -0.01 0.02 0.14 -0.01 0.04 -0.27 -0.01 16 1 0.12 0.34 0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 31 32 33 A A A Frequencies -- 1358.4529 1786.2608 2655.9740 Red. masses -- 1.8087 8.9570 1.0760 Frc consts -- 1.9665 16.8385 4.4722 IR Inten -- 3.8542 0.5646 1.1737 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 -0.03 0.01 0.00 0.00 0.00 0.02 -0.05 2 1 -0.35 0.23 0.10 -0.02 0.01 0.01 -0.15 -0.33 0.22 3 1 -0.32 0.18 0.07 -0.01 0.01 0.00 0.15 0.10 0.42 4 6 0.08 0.06 0.03 -0.01 0.00 0.00 0.00 -0.02 0.05 5 1 -0.32 -0.17 -0.07 0.01 0.01 0.00 0.15 -0.10 -0.42 6 1 -0.35 -0.23 -0.10 0.02 0.01 0.01 -0.15 0.33 -0.21 7 6 0.06 0.10 -0.04 0.59 0.06 -0.02 0.00 0.00 0.00 8 6 -0.06 -0.09 0.02 -0.05 -0.02 0.01 0.01 0.00 0.02 9 6 -0.06 0.09 -0.02 0.05 -0.02 0.01 0.01 0.00 -0.02 10 6 0.06 -0.10 0.04 -0.59 0.06 -0.03 0.00 0.00 0.00 11 1 -0.27 -0.14 0.05 0.12 -0.24 0.09 0.01 -0.02 0.01 12 1 -0.03 0.18 0.02 -0.01 -0.21 0.11 -0.19 0.01 -0.04 13 1 -0.03 -0.18 -0.02 0.01 -0.21 0.11 -0.19 -0.01 0.04 14 1 -0.27 0.14 -0.05 -0.12 -0.24 0.09 0.01 0.01 -0.01 15 1 0.01 -0.11 0.00 0.00 -0.07 -0.03 0.01 0.00 0.28 16 1 0.01 0.11 0.00 0.00 -0.07 -0.03 0.01 0.00 -0.28 34 35 36 A A A Frequencies -- 2667.1396 2675.5284 2688.3133 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5779 7.1255 94.2642 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 0.02 -0.05 2 1 0.07 0.16 -0.10 -0.09 -0.21 0.14 -0.16 -0.35 0.23 3 1 -0.09 -0.05 -0.24 0.07 0.05 0.20 0.15 0.10 0.39 4 6 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 0.02 -0.05 5 1 0.09 -0.05 -0.24 0.07 -0.05 -0.20 -0.15 0.10 0.39 6 1 -0.07 0.16 -0.11 -0.09 0.21 -0.14 0.16 -0.35 0.23 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 0.00 -0.04 -0.03 0.00 -0.04 -0.02 0.00 -0.02 9 6 0.03 0.00 -0.04 -0.03 0.00 0.04 0.02 0.00 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.03 -0.01 -0.03 0.04 -0.01 -0.02 0.02 -0.01 12 1 0.37 -0.01 0.09 0.39 -0.01 0.09 0.23 -0.01 0.06 13 1 -0.37 -0.01 0.09 0.39 0.01 -0.09 -0.23 -0.01 0.06 14 1 0.02 0.03 -0.01 -0.03 -0.04 0.01 0.02 0.02 -0.01 15 1 0.03 0.00 0.49 -0.03 0.00 -0.46 0.02 0.00 0.23 16 1 -0.03 0.00 0.49 -0.03 0.00 0.46 -0.02 0.00 0.23 37 38 39 A A A Frequencies -- 2739.9557 2741.0029 2741.6125 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6566 43.8235 35.2424 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 0.00 -0.01 -0.01 -0.02 -0.03 -0.01 2 1 -0.16 -0.38 0.29 0.02 0.05 -0.04 0.15 0.35 -0.27 3 1 -0.15 -0.08 -0.45 0.03 0.02 0.09 0.15 0.08 0.45 4 6 0.03 -0.03 -0.01 0.00 0.01 0.01 0.02 -0.03 -0.01 5 1 -0.15 0.08 0.45 0.03 -0.02 -0.09 -0.15 0.08 0.45 6 1 -0.16 0.38 -0.29 0.02 -0.04 0.03 -0.15 0.36 -0.27 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.01 0.00 0.04 0.00 -0.02 0.01 -0.01 -0.01 9 6 0.01 -0.01 0.00 0.04 0.00 0.02 -0.01 -0.01 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.01 12 1 -0.11 0.01 -0.03 -0.51 0.02 -0.16 -0.12 0.00 -0.04 13 1 -0.11 -0.01 0.03 -0.50 -0.01 0.16 0.13 0.00 -0.04 14 1 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.01 0.01 -0.01 15 1 0.00 0.00 -0.04 0.00 0.00 -0.45 0.00 0.00 0.16 16 1 0.00 0.00 0.04 0.00 0.00 0.46 0.00 0.00 0.15 40 41 42 A A A Frequencies -- 2742.4811 2755.2096 2768.3261 Red. masses -- 1.0472 1.0695 1.0802 Frc consts -- 4.6405 4.7835 4.8772 IR Inten -- 14.2217 73.0370 55.4438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.05 0.13 -0.10 0.00 0.01 0.00 0.01 0.01 -0.01 3 1 0.03 0.02 0.11 0.00 0.00 0.00 0.01 0.00 0.02 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 0.02 0.11 0.00 0.00 0.00 -0.01 0.00 0.02 6 1 -0.05 0.13 -0.10 0.00 -0.01 0.00 -0.01 0.01 -0.01 7 6 0.00 -0.01 0.00 0.03 -0.04 0.02 -0.03 0.04 -0.02 8 6 -0.03 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 9 6 0.04 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 10 6 0.00 -0.01 0.00 0.03 0.04 -0.02 0.03 0.04 -0.02 11 1 -0.03 0.04 -0.02 -0.39 0.54 -0.22 0.39 -0.54 0.22 12 1 0.49 -0.02 0.15 -0.01 0.00 0.00 0.07 0.00 0.02 13 1 -0.50 -0.01 0.15 -0.01 0.00 0.00 -0.07 0.00 0.02 14 1 0.03 0.04 -0.02 -0.39 -0.54 0.22 -0.39 -0.54 0.22 15 1 0.00 0.00 -0.43 0.00 0.00 0.05 0.00 0.00 0.00 16 1 0.00 0.00 -0.43 0.00 0.00 -0.05 0.00 0.00 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 391.58131 392.26220 699.44791 X 0.01500 0.99989 -0.00001 Y 0.99988 -0.01500 -0.00316 Z 0.00316 -0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22119 0.22081 0.12383 Rotational constants (GHZ): 4.60885 4.60085 2.58024 1 imaginary frequencies ignored. Zero-point vibrational energy 355293.5 (Joules/Mol) 84.91718 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 244.78 527.93 649.88 730.55 979.29 (Kelvin) 1074.22 1117.68 1310.25 1313.64 1351.42 1420.66 1423.63 1509.03 1546.96 1608.12 1644.72 1665.87 1675.13 1688.18 1693.57 1785.08 1810.67 1831.09 1838.68 1843.30 1852.96 1871.20 1903.39 1927.95 1954.51 2570.03 3821.35 3837.41 3849.48 3867.88 3942.18 3943.69 3944.56 3945.81 3964.13 3983.00 Zero-point correction= 0.135324 (Hartree/Particle) Thermal correction to Energy= 0.140414 Thermal correction to Enthalpy= 0.141358 Thermal correction to Gibbs Free Energy= 0.106964 Sum of electronic and zero-point Energies= 0.133544 Sum of electronic and thermal Energies= 0.138633 Sum of electronic and thermal Enthalpies= 0.139577 Sum of electronic and thermal Free Energies= 0.105183 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.111 20.065 72.388 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.177 Vibrational 86.333 14.103 7.082 Vibration 1 0.625 1.879 2.434 Vibration 2 0.740 1.540 1.093 Vibration 3 0.810 1.357 0.791 Vibration 4 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.631270D-49 -49.199785 -113.286691 Total V=0 0.110883D+14 13.044866 30.036915 Vib (Bot) 0.184075D-61 -61.735006 -142.150104 Vib (Bot) 1 0.118448D+01 0.073528 0.169303 Vib (Bot) 2 0.497205D+00 -0.303465 -0.698753 Vib (Bot) 3 0.379135D+00 -0.421206 -0.969862 Vib (Bot) 4 0.321450D+00 -0.492887 -1.134915 Vib (V=0) 0.323330D+01 0.509646 1.173502 Vib (V=0) 1 0.178569D+01 0.251805 0.579803 Vib (V=0) 2 0.120513D+01 0.081035 0.186590 Vib (V=0) 3 0.112749D+01 0.052113 0.119994 Vib (V=0) 4 0.109442D+01 0.039182 0.090220 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117334D+06 5.069423 11.672779 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037912 -0.000024863 0.000008139 2 1 -0.000008814 -0.000004383 0.000007127 3 1 -0.000002603 0.000003563 -0.000015603 4 6 0.000037621 0.000025238 0.000007802 5 1 -0.000002138 -0.000003555 -0.000015864 6 1 -0.000009123 0.000004245 0.000006748 7 6 -0.000050376 -0.000061030 0.000013529 8 6 -0.000017057 -0.000095357 -0.000000917 9 6 -0.000017666 0.000094974 -0.000000168 10 6 -0.000050602 0.000060696 0.000012816 11 1 0.000024788 0.000017227 -0.000001875 12 1 -0.000002574 0.000051262 -0.000024345 13 1 -0.000002304 -0.000051359 -0.000024077 14 1 0.000024779 -0.000016916 -0.000001893 15 1 0.000019023 0.000005080 0.000014240 16 1 0.000019133 -0.000004822 0.000014340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095357 RMS 0.000030986 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067816 RMS 0.000016186 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 --- -0.00009 0.00257 0.00759 0.01584 0.01699 Eigenvalues --- 0.02802 0.03003 0.03091 0.03261 0.03348 Eigenvalues --- 0.03451 0.03783 0.04395 0.06535 0.06653 Eigenvalues --- 0.07174 0.07498 0.07620 0.08535 0.09236 Eigenvalues --- 0.10095 0.10405 0.10470 0.14232 0.15534 Eigenvalues --- 0.16529 0.24311 0.24744 0.25319 0.25329 Eigenvalues --- 0.25404 0.25425 0.26118 0.27132 0.27487 Eigenvalues --- 0.27925 0.33252 0.34589 0.35932 0.37468 Eigenvalues --- 0.43486 0.71418 Eigenvalue 1 is -9.46D-05 should be greater than 0.000000 Eigenvector: D4 D5 D1 D6 D7 1 -0.24197 -0.23750 -0.23750 -0.23505 -0.23503 D2 D3 D8 D9 D15 1 -0.23303 -0.23057 -0.23056 -0.22811 0.17004 Angle between quadratic step and forces= 82.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048995 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R2 2.09309 0.00002 0.00000 0.00007 0.00007 2.09316 R3 2.91161 -0.00005 0.00000 -0.00011 -0.00011 2.91150 R4 2.91025 -0.00003 0.00000 -0.00012 -0.00012 2.91013 R5 2.09310 0.00002 0.00000 0.00008 0.00008 2.09317 R6 2.08955 0.00001 0.00000 0.00005 0.00005 2.08960 R7 2.91022 -0.00003 0.00000 -0.00015 -0.00015 2.91007 R8 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R9 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 R10 2.04905 0.00003 0.00000 0.00012 0.00012 2.04917 R11 2.08997 0.00006 0.00000 0.00024 0.00024 2.09021 R12 2.09926 0.00002 0.00000 0.00007 0.00007 2.09933 R13 2.83524 -0.00004 0.00000 -0.00007 -0.00007 2.83517 R14 2.08996 0.00006 0.00000 0.00024 0.00024 2.09019 R15 2.09925 0.00002 0.00000 0.00005 0.00005 2.09930 R16 2.04904 0.00003 0.00000 0.00011 0.00011 2.04915 A1 1.84889 0.00000 0.00000 -0.00001 -0.00001 1.84888 A2 1.91368 -0.00001 0.00000 -0.00006 -0.00006 1.91363 A3 1.90168 0.00001 0.00000 0.00003 0.00003 1.90171 A4 1.89687 0.00000 0.00000 -0.00001 -0.00001 1.89686 A5 1.89401 0.00000 0.00000 0.00002 0.00002 1.89403 A6 2.00245 -0.00001 0.00000 0.00002 0.00002 2.00246 A7 1.89690 0.00001 0.00000 0.00003 0.00003 1.89693 A8 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91364 A9 2.00235 -0.00001 0.00000 -0.00008 -0.00008 2.00227 A10 1.84891 0.00000 0.00000 0.00001 0.00001 1.84892 A11 1.89398 0.00000 0.00000 -0.00001 -0.00001 1.89398 A12 1.90174 0.00001 0.00000 0.00010 0.00010 1.90184 A13 2.09105 0.00000 0.00000 -0.00001 -0.00001 2.09104 A14 2.04004 0.00000 0.00000 -0.00002 -0.00002 2.04002 A15 2.15209 0.00000 0.00000 0.00003 0.00003 2.15212 A16 1.95138 0.00001 0.00000 0.00018 0.00018 1.95156 A17 1.91284 -0.00001 0.00000 -0.00011 -0.00011 1.91273 A18 1.91127 0.00001 0.00000 0.00017 0.00017 1.91144 A19 1.93874 0.00000 0.00000 -0.00006 -0.00006 1.93867 A20 1.89645 -0.00001 0.00000 -0.00021 -0.00021 1.89624 A21 1.85023 0.00000 0.00000 0.00003 0.00003 1.85026 A22 1.95113 0.00001 0.00000 -0.00007 -0.00007 1.95107 A23 1.91288 -0.00001 0.00000 -0.00007 -0.00007 1.91281 A24 1.91133 0.00001 0.00000 0.00022 0.00022 1.91155 A25 1.93878 0.00000 0.00000 -0.00002 -0.00002 1.93876 A26 1.89654 -0.00001 0.00000 -0.00011 -0.00011 1.89644 A27 1.85025 0.00000 0.00000 0.00006 0.00006 1.85031 A28 2.09099 0.00000 0.00000 -0.00007 -0.00007 2.09092 A29 2.15211 0.00000 0.00000 0.00005 0.00005 2.15216 A30 2.04008 0.00000 0.00000 0.00002 0.00002 2.04010 D1 2.01475 0.00000 0.00000 0.00115 0.00115 2.01590 D2 0.00116 0.00000 0.00000 0.00115 0.00115 0.00232 D3 -2.14512 0.00000 0.00000 0.00111 0.00111 -2.14401 D4 0.00121 0.00000 0.00000 0.00120 0.00120 0.00240 D5 -2.01238 0.00000 0.00000 0.00120 0.00120 -2.01118 D6 2.12452 0.00000 0.00000 0.00116 0.00116 2.12568 D7 -2.12218 0.00000 0.00000 0.00116 0.00116 -2.12101 D8 2.14743 0.00000 0.00000 0.00116 0.00116 2.14859 D9 0.00114 0.00000 0.00000 0.00113 0.00113 0.00227 D10 2.83815 0.00000 0.00000 -0.00082 -0.00082 2.83733 D11 -1.28746 -0.00001 0.00000 -0.00085 -0.00085 -1.28832 D12 0.73529 0.00000 0.00000 -0.00078 -0.00078 0.73451 D13 -1.43949 0.00000 0.00000 -0.00080 -0.00080 -1.44030 D14 0.71808 0.00000 0.00000 -0.00084 -0.00084 0.71724 D15 2.74084 0.00001 0.00000 -0.00077 -0.00077 2.74007 D16 0.68545 0.00000 0.00000 -0.00078 -0.00078 0.68467 D17 2.84302 0.00000 0.00000 -0.00082 -0.00082 2.84220 D18 -1.41740 0.00001 0.00000 -0.00075 -0.00075 -1.41816 D19 -0.68711 -0.00001 0.00000 -0.00086 -0.00086 -0.68797 D20 -2.84460 0.00000 0.00000 -0.00074 -0.00074 -2.84533 D21 1.41574 -0.00001 0.00000 -0.00089 -0.00089 1.41485 D22 1.43780 0.00000 0.00000 -0.00088 -0.00088 1.43692 D23 -0.71969 0.00000 0.00000 -0.00075 -0.00075 -0.72045 D24 -2.74254 -0.00001 0.00000 -0.00091 -0.00091 -2.74344 D25 -2.83980 0.00000 0.00000 -0.00082 -0.00082 -2.84062 D26 1.28589 0.00001 0.00000 -0.00069 -0.00069 1.28520 D27 -0.73695 0.00000 0.00000 -0.00085 -0.00085 -0.73780 D28 -0.72508 -0.00001 0.00000 0.00012 0.00012 -0.72495 D29 -2.86798 0.00000 0.00000 0.00019 0.00019 -2.86779 D30 1.38640 0.00000 0.00000 0.00031 0.00031 1.38671 D31 2.42021 0.00000 0.00000 0.00046 0.00046 2.42067 D32 0.27730 0.00000 0.00000 0.00052 0.00052 0.27783 D33 -1.75150 0.00001 0.00000 0.00064 0.00064 -1.75086 D34 0.00015 0.00000 0.00000 0.00014 0.00014 0.00030 D35 -3.13765 0.00001 0.00000 0.00037 0.00037 -3.13728 D36 3.13781 -0.00001 0.00000 -0.00021 -0.00021 3.13759 D37 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D38 0.72538 0.00001 0.00000 0.00019 0.00019 0.72556 D39 -2.41977 0.00000 0.00000 -0.00002 -0.00002 -2.41979 D40 2.86819 0.00000 0.00000 0.00003 0.00003 2.86823 D41 -0.27696 0.00000 0.00000 -0.00018 -0.00018 -0.27713 D42 -1.38608 0.00000 0.00000 0.00002 0.00002 -1.38605 D43 1.75196 -0.00001 0.00000 -0.00018 -0.00018 1.75178 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001836 0.001800 NO RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-5.194000D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C6H10|ZZY15|22-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.2515567151,0.7664338349,-0.0880940832|H,-2.04 83912488,1.1352418085,0.5840028556|H,-1.5209934395,1.1208648836,-1.102 2904412|C,-1.2465095718,-0.7743173522,-0.0888789901|H,-1.5123929422,-1 .1295064318,-1.1037509132|H,-2.0416850772,-1.1490327133,0.5819075831|C ,1.259337266,0.67276044,-0.2492419072|C,0.0850759759,1.414913938,0.317 6257099|C,0.0939268967,-1.4143001891,0.3177225322|C,1.2635830795,-0.66 48885057,-0.2491213236|H,2.0747635197,1.2707132874,-0.6407289537|H,0.0 941610723,2.4747682502,0.0017488895|H,0.109809535,-2.4741968012,0.0022 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JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 14:11:53 2018.