Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15820. 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=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\1\Cyclohexadien e min.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------ Cyclohexadiene min ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25954 0.66725 -0.25686 C -0.0921 1.40837 0.32669 C -0.08835 -1.40863 0.32667 C -1.25773 -0.67059 -0.2569 H -2.07042 1.26365 -0.65961 H -0.10689 2.47435 0.03166 H -0.10025 -2.4746 0.03149 H -2.06701 -1.26915 -0.65969 H -0.17526 -1.39584 1.43444 H -0.17881 1.39519 1.43447 C 1.24879 -0.76878 -0.09225 H 1.50646 -1.12475 -1.10902 H 2.05037 -1.14049 0.5724 C 1.24665 0.77212 -0.09255 H 2.04749 1.14631 0.57162 H 1.50288 1.12844 -1.10956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5009 estimate D2E/DX2 ! ! R2 R(1,4) 1.3378 estimate D2E/DX2 ! ! R3 R(1,5) 1.0842 estimate D2E/DX2 ! ! R4 R(2,6) 1.1061 estimate D2E/DX2 ! ! R5 R(2,10) 1.1112 estimate D2E/DX2 ! ! R6 R(2,14) 1.5404 estimate D2E/DX2 ! ! R7 R(3,4) 1.5009 estimate D2E/DX2 ! ! R8 R(3,7) 1.1062 estimate D2E/DX2 ! ! R9 R(3,9) 1.1112 estimate D2E/DX2 ! ! R10 R(3,11) 1.5404 estimate D2E/DX2 ! ! R11 R(4,8) 1.0842 estimate D2E/DX2 ! ! R12 R(11,12) 1.1077 estimate D2E/DX2 ! ! R13 R(11,13) 1.1057 estimate D2E/DX2 ! ! R14 R(11,14) 1.5409 estimate D2E/DX2 ! ! R15 R(14,15) 1.1057 estimate D2E/DX2 ! ! R16 R(14,16) 1.1077 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.5214 estimate D2E/DX2 ! ! A2 A(2,1,5) 117.0361 estimate D2E/DX2 ! ! A3 A(4,1,5) 123.4424 estimate D2E/DX2 ! ! A4 A(1,2,6) 111.208 estimate D2E/DX2 ! ! A5 A(1,2,10) 108.7253 estimate D2E/DX2 ! ! A6 A(1,2,14) 111.4834 estimate D2E/DX2 ! ! A7 A(6,2,10) 106.0381 estimate D2E/DX2 ! ! A8 A(6,2,14) 109.6985 estimate D2E/DX2 ! ! A9 A(10,2,14) 109.5257 estimate D2E/DX2 ! ! A10 A(4,3,7) 111.207 estimate D2E/DX2 ! ! A11 A(4,3,9) 108.7233 estimate D2E/DX2 ! ! A12 A(4,3,11) 111.4888 estimate D2E/DX2 ! ! A13 A(7,3,9) 106.0376 estimate D2E/DX2 ! ! A14 A(7,3,11) 109.6975 estimate D2E/DX2 ! ! A15 A(9,3,11) 109.5245 estimate D2E/DX2 ! ! A16 A(1,4,3) 119.5227 estimate D2E/DX2 ! ! A17 A(1,4,8) 123.4419 estimate D2E/DX2 ! ! A18 A(3,4,8) 117.0353 estimate D2E/DX2 ! ! A19 A(3,11,12) 108.5464 estimate D2E/DX2 ! ! A20 A(3,11,13) 109.0378 estimate D2E/DX2 ! ! A21 A(3,11,14) 114.4706 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.9691 estimate D2E/DX2 ! ! A23 A(12,11,14) 108.7549 estimate D2E/DX2 ! ! A24 A(13,11,14) 109.713 estimate D2E/DX2 ! ! A25 A(2,14,11) 114.4685 estimate D2E/DX2 ! ! A26 A(2,14,15) 109.0394 estimate D2E/DX2 ! ! A27 A(2,14,16) 108.5458 estimate D2E/DX2 ! ! A28 A(11,14,15) 109.7132 estimate D2E/DX2 ! ! A29 A(11,14,16) 108.7556 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9694 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 165.5111 estimate D2E/DX2 ! ! D2 D(4,1,2,10) -78.1012 estimate D2E/DX2 ! ! D3 D(4,1,2,14) 42.7408 estimate D2E/DX2 ! ! D4 D(5,1,2,6) -14.5841 estimate D2E/DX2 ! ! D5 D(5,1,2,10) 101.8036 estimate D2E/DX2 ! ! D6 D(5,1,2,14) -137.3544 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0033 estimate D2E/DX2 ! ! D8 D(2,1,4,8) 179.8985 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -179.8951 estimate D2E/DX2 ! ! D10 D(5,1,4,8) 0.0001 estimate D2E/DX2 ! ! D11 D(1,2,14,11) -40.4691 estimate D2E/DX2 ! ! D12 D(1,2,14,15) -163.7733 estimate D2E/DX2 ! ! D13 D(1,2,14,16) 81.2176 estimate D2E/DX2 ! ! D14 D(6,2,14,11) -164.0998 estimate D2E/DX2 ! ! D15 D(6,2,14,15) 72.596 estimate D2E/DX2 ! ! D16 D(6,2,14,16) -42.413 estimate D2E/DX2 ! ! D17 D(10,2,14,11) 79.9036 estimate D2E/DX2 ! ! D18 D(10,2,14,15) -43.4006 estimate D2E/DX2 ! ! D19 D(10,2,14,16) -158.4096 estimate D2E/DX2 ! ! D20 D(7,3,4,1) -165.5069 estimate D2E/DX2 ! ! D21 D(7,3,4,8) 14.5913 estimate D2E/DX2 ! ! D22 D(9,3,4,1) 78.1078 estimate D2E/DX2 ! ! D23 D(9,3,4,8) -101.794 estimate D2E/DX2 ! ! D24 D(11,3,4,1) -42.7346 estimate D2E/DX2 ! ! D25 D(11,3,4,8) 137.3636 estimate D2E/DX2 ! ! D26 D(4,3,11,12) -81.2533 estimate D2E/DX2 ! ! D27 D(4,3,11,13) 163.7385 estimate D2E/DX2 ! ! D28 D(4,3,11,14) 40.4343 estimate D2E/DX2 ! ! D29 D(7,3,11,12) 42.3792 estimate D2E/DX2 ! ! D30 D(7,3,11,13) -72.6291 estimate D2E/DX2 ! ! D31 D(7,3,11,14) 164.0668 estimate D2E/DX2 ! ! D32 D(9,3,11,12) 158.3739 estimate D2E/DX2 ! ! D33 D(9,3,11,13) 43.3657 estimate D2E/DX2 ! ! D34 D(9,3,11,14) -79.9385 estimate D2E/DX2 ! ! D35 D(3,11,14,2) 0.0239 estimate D2E/DX2 ! ! D36 D(3,11,14,15) 122.9649 estimate D2E/DX2 ! ! D37 D(3,11,14,16) -121.5478 estimate D2E/DX2 ! ! D38 D(12,11,14,2) 121.5973 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -115.4618 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 0.0255 estimate D2E/DX2 ! ! D41 D(13,11,14,2) -122.9163 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 0.0246 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 115.5119 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 -1.259538 0.667245 -0.256859 2 6 0 -0.092100 1.408371 0.326691 3 6 0 -0.088351 -1.408630 0.326666 4 6 0 -1.257734 -0.670591 -0.256899 5 1 0 -2.070415 1.263647 -0.659605 6 1 0 -0.106890 2.474348 0.031662 7 1 0 -0.100245 -2.474604 0.031490 8 1 0 -2.067005 -1.269147 -0.659685 9 1 0 -0.175261 -1.395837 1.434437 10 1 0 -0.178813 1.395185 1.434469 11 6 0 1.248788 -0.768780 -0.092253 12 1 0 1.506456 -1.124754 -1.109018 13 1 0 2.050374 -1.140489 0.572403 14 6 0 1.246651 0.772124 -0.092548 15 1 0 2.047487 1.146314 0.571620 16 1 0 1.502878 1.128436 -1.109561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500903 0.000000 3 C 2.453862 2.817003 0.000000 4 C 1.337837 2.453847 1.500902 0.000000 5 H 1.084168 2.215278 3.470212 2.136328 0.000000 6 H 2.162744 1.106150 3.894212 3.361302 2.408127 7 H 3.361297 3.894189 1.106151 2.162733 4.281787 8 H 2.136325 3.470200 2.215269 1.084170 2.532796 9 H 2.879661 3.016223 1.111249 2.135029 3.879365 10 H 2.135054 1.111245 3.016088 2.879623 2.824997 11 C 2.894989 2.591039 1.540403 2.513842 3.933161 12 H 3.404138 3.321651 2.164528 2.927989 4.324400 13 H 3.861489 3.338751 2.169431 3.442691 4.927334 14 C 2.513758 1.540398 2.591073 2.894889 3.400893 15 H 3.442717 2.169446 3.339093 3.861615 4.299628 16 H 2.927583 2.164518 3.321364 3.403602 3.604048 6 7 8 9 10 6 H 0.000000 7 H 4.948956 0.000000 8 H 4.281795 2.408110 0.000000 9 H 4.117133 1.771335 2.824906 0.000000 10 H 1.771337 4.117012 3.879358 2.791024 0.000000 11 C 3.517257 2.178311 3.401004 2.179885 3.008599 12 H 4.105797 2.388376 3.604493 3.061180 3.957215 13 H 4.244200 2.587974 4.299698 2.400366 3.484548 14 C 2.178318 3.517209 3.933033 3.008915 2.179893 15 H 2.587773 4.244472 4.927434 3.485340 2.400595 16 H 2.388561 4.105350 4.323755 3.957276 3.061263 11 12 13 14 15 11 C 0.000000 12 H 1.107665 0.000000 13 H 1.105656 1.767278 0.000000 14 C 1.540906 2.167684 2.178582 0.000000 15 H 2.178585 2.876631 2.286805 1.105656 0.000000 16 H 2.167696 2.253193 2.876939 1.107667 1.767283 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 0.669557 1.299179 -0.174742 2 6 0 1.408528 0.093445 0.328086 3 6 0 -1.408475 0.094812 0.327971 4 6 0 -0.668280 1.299806 -0.174827 5 1 0 1.267454 2.134467 -0.521492 6 1 0 2.474550 0.126317 0.034682 7 1 0 -2.474406 0.128668 0.034347 8 1 0 -1.265342 2.135660 -0.521656 9 1 0 -1.395596 0.106223 1.439086 10 1 0 1.395427 0.104706 1.439197 11 6 0 -0.771021 -1.211928 -0.180878 12 1 0 -1.127396 -1.399264 -1.212781 13 1 0 -1.144226 -2.056151 0.427794 14 6 0 0.769884 -1.212568 -0.181117 15 1 0 1.142579 -2.057361 0.427076 16 1 0 1.125797 -1.399741 -1.213211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174122 4.6014089 2.5921659 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.265279427135 2.455092649148 -0.330215265568 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.661732956934 0.176585749627 0.619993538143 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.661631532806 0.179167969008 0.619774608366 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.262866240136 2.456278207392 -0.330375291553 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 17 - 17 2.395140176240 4.033557869222 -0.985476709224 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 18 - 18 4.676221188184 0.238704197238 0.065540199019 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 H7 Shell 7 S 6 bf 19 - 19 -4.675950096108 0.243146462431 0.064906566455 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.391150633723 4.035812980758 -0.985787039567 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -2.637295026605 0.200731667656 2.719478503735 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.636975673202 0.197866103083 2.719688189594 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 C11 Shell 11 SP 6 bf 23 - 26 -1.457019321801 -2.290211859043 -0.341809943919 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -2.130468772516 -2.644225828655 -2.291824218202 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 28 - 28 -2.162272950100 -3.885561559722 0.808414040845 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 C14 Shell 14 SP 6 bf 29 - 32 1.454869802505 -2.291422010891 -0.342261071394 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 H15 Shell 15 S 6 bf 33 - 33 2.159161318184 -3.887849464445 0.807057185192 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 2.127448572258 -2.645126659014 -2.292636162301 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 146.5307551656 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=895124. 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) = -0.175972024101E-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 -0.94666 -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 -0.94666 -0.94485 -0.79657 -0.75800 1 1 C 1S 0.35199 -0.19899 0.43283 -0.20300 0.28108 2 1PX -0.07264 -0.15541 -0.13539 0.20194 0.20580 3 1PY -0.09548 0.07845 0.05053 -0.16589 0.01370 4 1PZ 0.03055 -0.03012 0.00066 0.09871 0.01287 5 2 C 1S 0.35653 -0.46408 0.01493 0.36625 0.07447 6 1PX -0.09305 -0.02255 -0.02410 0.11228 0.00763 7 1PY -0.00561 0.00896 0.18614 0.01378 0.27831 8 1PZ -0.03848 0.02573 -0.00130 0.08652 0.01349 9 3 C 1S 0.35652 0.46409 0.01523 0.36622 -0.07450 10 1PX 0.09304 -0.02257 0.02426 -0.11227 0.00738 11 1PY -0.00571 -0.00906 0.18612 0.01388 -0.27833 12 1PZ -0.03846 -0.02571 -0.00133 0.08650 -0.01342 13 4 C 1S 0.35198 0.19872 0.43297 -0.20303 -0.28104 14 1PX 0.07255 -0.15558 0.13533 -0.20209 0.20583 15 1PY -0.09554 -0.07833 0.05035 -0.16569 -0.01385 16 1PZ 0.03057 0.03011 0.00070 0.09868 -0.01285 17 5 H 1S 0.10902 -0.10036 0.18287 -0.11903 0.20161 18 6 H 1S 0.12728 -0.22555 -0.00192 0.21342 0.04058 19 7 H 1S 0.12727 0.22556 -0.00177 0.21339 -0.04061 20 8 H 1S 0.10901 0.10025 0.18294 -0.11904 -0.20159 21 9 H 1S 0.14702 0.19284 0.00666 0.21387 -0.04129 22 10 H 1S 0.14702 -0.19282 0.00653 0.21388 0.04129 23 11 C 1S 0.35588 0.24450 -0.38419 -0.19742 0.34967 24 1PX 0.04899 -0.14706 -0.07148 -0.14395 -0.18694 25 1PY 0.07718 0.07745 0.06890 0.15899 -0.06346 26 1PZ 0.02086 0.02815 0.00596 0.09467 -0.00589 27 12 H 1S 0.14179 0.11497 -0.17175 -0.12882 0.20129 28 13 H 1S 0.13509 0.11464 -0.18898 -0.10169 0.22194 29 14 C 1S 0.35589 -0.24425 -0.38432 -0.19744 -0.34967 30 1PX -0.04891 -0.14717 0.07146 0.14409 -0.18688 31 1PY 0.07722 -0.07736 0.06880 0.15886 0.06360 32 1PZ 0.02089 -0.02815 0.00592 0.09468 0.00598 33 15 H 1S 0.13508 -0.11452 -0.18906 -0.10172 -0.22193 34 16 H 1S 0.14181 -0.11485 -0.17179 -0.12883 -0.20129 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 0.26397 0.02283 0.01228 0.01790 0.08352 2 1PX 0.17611 0.23266 -0.07856 0.26568 0.03418 3 1PY 0.11785 0.29138 0.19517 -0.08158 0.07733 4 1PZ -0.08055 -0.14141 0.06991 0.22657 0.04246 5 2 C 1S -0.21327 0.02547 -0.02012 -0.01694 -0.03640 6 1PX -0.12506 0.33812 0.00848 -0.03468 -0.26045 7 1PY 0.06636 0.00892 -0.06242 0.39797 0.00480 8 1PZ -0.22739 -0.05936 0.30887 0.15250 0.36970 9 3 C 1S 0.21330 0.02532 -0.01996 -0.01691 0.03642 10 1PX -0.12536 -0.33801 -0.00864 0.03494 -0.26059 11 1PY -0.06617 0.00927 -0.06233 0.39795 -0.00489 12 1PZ 0.22709 -0.05955 0.30915 0.15223 -0.36960 13 4 C 1S -0.26397 0.02299 0.01210 0.01783 -0.08352 14 1PX 0.17578 -0.23247 0.07886 -0.26574 0.03470 15 1PY -0.11799 0.29167 0.19499 -0.08142 -0.07729 16 1PZ 0.08044 -0.14150 0.07001 0.22653 -0.04246 17 5 H 1S 0.27121 0.27251 0.06126 0.02156 0.09578 18 6 H 1S -0.13811 0.24068 -0.06030 -0.05360 -0.28269 19 7 H 1S 0.13830 0.24058 -0.06024 -0.05347 0.28281 20 8 H 1S -0.27110 0.27268 0.06105 0.02145 -0.09599 21 9 H 1S 0.24187 -0.02762 0.20146 0.10670 -0.25109 22 10 H 1S -0.24204 -0.02748 0.20120 0.10684 0.25120 23 11 C 1S -0.18363 -0.00139 0.00446 -0.00973 -0.05825 24 1PX 0.07751 -0.17109 0.01443 0.27367 0.00019 25 1PY 0.10742 -0.16657 -0.21292 -0.24850 0.14073 26 1PZ 0.11279 -0.10016 0.38125 -0.17374 -0.22277 27 12 H 1S -0.18158 0.11961 -0.21757 0.07973 0.10633 28 13 H 1S -0.11650 0.08698 0.25443 -0.00354 -0.20462 29 14 C 1S 0.18362 -0.00151 0.00463 -0.00970 0.05819 30 1PX 0.07758 0.17087 -0.01443 -0.27393 0.00038 31 1PY -0.10737 -0.16665 -0.21306 -0.24834 -0.14082 32 1PZ -0.11322 -0.10009 0.38110 -0.17359 0.22266 33 15 H 1S 0.11638 0.08697 0.25449 -0.00337 0.20463 34 16 H 1S 0.18184 0.11943 -0.21744 0.07965 -0.10627 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 -0.02794 -0.03611 -0.06306 0.01216 0.01182 2 1PX 0.35800 0.00428 -0.10369 0.00113 0.26174 3 1PY 0.10447 0.27716 0.28728 0.15091 0.01774 4 1PZ -0.14851 -0.08756 0.04395 -0.12898 0.08649 5 2 C 1S 0.01267 -0.09694 0.00568 0.02407 -0.00265 6 1PX -0.13301 0.43089 -0.00003 -0.02594 -0.32992 7 1PY -0.04908 -0.00723 -0.17643 -0.34541 -0.03107 8 1PZ -0.10376 0.13773 0.31432 -0.17517 0.03594 9 3 C 1S 0.01270 0.09696 0.00564 -0.02405 -0.00269 10 1PX 0.13268 0.43091 -0.00020 -0.02622 0.32983 11 1PY -0.04919 0.00667 -0.17650 0.34543 -0.03074 12 1PZ -0.10406 -0.13764 0.31445 0.17510 0.03620 13 4 C 1S -0.02803 0.03609 -0.06304 -0.01219 0.01180 14 1PX -0.35784 0.00407 0.10394 0.00149 -0.26174 15 1PY 0.10473 -0.27707 0.28734 -0.15088 0.01765 16 1PZ -0.14859 0.08755 0.04391 0.12884 0.08670 17 5 H 1S 0.23257 0.17443 0.07753 0.14583 0.12205 18 6 H 1S -0.06919 0.24446 -0.06382 0.02202 -0.27852 19 7 H 1S -0.06889 -0.24444 -0.06387 -0.02154 -0.27853 20 8 H 1S 0.23246 -0.17441 0.07766 -0.14605 0.12175 21 9 H 1S -0.07021 -0.04986 0.24700 0.13213 0.03619 22 10 H 1S -0.06998 0.04987 0.24695 -0.13215 0.03605 23 11 C 1S 0.07517 0.04094 0.02754 -0.00118 -0.01904 24 1PX 0.31147 0.00552 0.10387 0.02792 -0.44081 25 1PY 0.23677 0.27620 0.20641 -0.24223 0.03274 26 1PZ 0.18942 -0.04924 -0.25167 -0.35139 -0.02866 27 12 H 1S -0.19772 0.01866 0.14694 0.29464 0.12528 28 13 H 1S -0.09817 -0.16361 -0.24593 -0.01492 0.08069 29 14 C 1S 0.07522 -0.04091 0.02756 0.00123 -0.01904 30 1PX -0.31121 0.00519 -0.10378 0.02733 0.44087 31 1PY 0.23694 -0.27608 0.20660 0.24216 0.03276 32 1PZ 0.18966 0.04914 -0.25178 0.35141 -0.02805 33 15 H 1S -0.09811 0.16352 -0.24603 0.01459 0.08081 34 16 H 1S -0.19772 -0.01871 0.14711 -0.29480 0.12468 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 -0.01727 0.00423 0.00510 -0.08126 0.04957 2 1PX -0.02383 -0.01081 0.00179 -0.07910 0.13143 3 1PY 0.25933 0.23580 0.25876 0.19536 -0.09196 4 1PZ -0.08870 0.59124 0.63791 -0.10974 -0.01978 5 2 C 1S -0.01473 -0.00828 -0.01486 -0.06265 -0.08385 6 1PX -0.01110 0.04303 0.01609 0.05731 0.18850 7 1PY -0.24083 -0.04612 0.01448 0.48052 0.05438 8 1PZ 0.20942 -0.17940 -0.00339 0.04658 0.08349 9 3 C 1S 0.01471 -0.00828 0.01485 -0.06264 0.08397 10 1PX -0.01091 -0.04306 0.01607 -0.05683 0.18861 11 1PY 0.24087 -0.04609 -0.01450 0.48056 -0.05468 12 1PZ -0.20941 -0.17942 0.00340 0.04649 -0.08360 13 4 C 1S 0.01726 0.00423 -0.00509 -0.08127 -0.04963 14 1PX -0.02404 0.01096 0.00162 0.07930 0.13156 15 1PY -0.25931 0.23579 -0.25878 0.19530 0.09192 16 1PZ 0.08866 0.59123 -0.63790 -0.10972 0.01978 17 5 H 1S 0.18563 -0.01111 -0.00557 -0.12867 -0.07293 18 6 H 1S -0.07096 0.07935 0.03231 -0.01481 -0.15956 19 7 H 1S 0.07100 0.07938 -0.03232 -0.01477 0.15956 20 8 H 1S -0.18565 -0.01111 0.00557 -0.12867 0.07294 21 9 H 1S -0.16842 -0.18280 0.11110 -0.00160 0.01138 22 10 H 1S 0.16845 -0.18278 -0.11109 -0.00161 -0.01127 23 11 C 1S -0.01009 0.05134 -0.03904 0.11940 0.14090 24 1PX 0.01295 -0.00438 0.05151 -0.10564 0.59318 25 1PY -0.24172 0.10349 -0.07974 0.34561 -0.08524 26 1PZ 0.27582 0.05970 -0.03142 0.12549 -0.03223 27 12 H 1S -0.19628 -0.03915 0.00749 0.07810 0.05609 28 13 H 1S 0.28395 -0.01323 0.01970 0.11471 0.06944 29 14 C 1S 0.01007 0.05134 0.03904 0.11933 -0.14099 30 1PX 0.01317 0.00450 0.05159 0.10616 0.59320 31 1PY 0.24173 0.10350 0.07970 0.34549 0.08454 32 1PZ -0.27581 0.05969 0.03144 0.12559 0.03202 33 15 H 1S -0.28391 -0.01327 -0.01971 0.11474 -0.06948 34 16 H 1S 0.19640 -0.03912 -0.00747 0.07803 -0.05612 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 -0.16969 -0.15896 0.07284 -0.05303 -0.12200 2 1PX -0.12779 -0.20805 0.28867 -0.03412 0.18695 3 1PY 0.31298 0.19997 -0.14518 0.05190 0.10188 4 1PZ -0.09865 -0.14310 -0.00431 -0.03701 0.03257 5 2 C 1S 0.24760 -0.01285 -0.17481 0.05659 0.03176 6 1PX -0.30825 -0.02566 0.25111 -0.20277 0.21227 7 1PY 0.08620 0.47948 0.00639 0.04252 0.00841 8 1PZ -0.28484 -0.00470 0.23117 0.11866 -0.31570 9 3 C 1S 0.24755 0.01283 0.17485 0.05653 -0.03183 10 1PX 0.30828 -0.02613 0.25123 0.20283 0.21228 11 1PY 0.08584 -0.47947 -0.00659 0.04241 -0.00860 12 1PZ -0.28474 0.00481 -0.23112 0.11900 0.31586 13 4 C 1S -0.16965 0.15897 -0.07288 -0.05300 0.12194 14 1PX 0.12799 -0.20826 0.28884 0.03414 0.18689 15 1PY 0.31277 -0.19981 0.14497 0.05181 -0.10214 16 1PZ -0.09864 0.14308 0.00430 -0.03707 -0.03251 17 5 H 1S -0.08682 0.05798 -0.13656 0.00812 -0.06930 18 6 H 1S 0.03452 0.02422 -0.03966 0.19694 -0.32328 19 7 H 1S 0.03443 -0.02420 0.03971 0.19712 0.32344 20 8 H 1S -0.08687 -0.05795 0.13654 0.00810 0.06944 21 9 H 1S 0.12173 -0.01638 0.11458 -0.18866 -0.31354 22 10 H 1S 0.12173 0.01634 -0.11464 -0.18839 0.31348 23 11 C 1S -0.09763 -0.15064 -0.24574 -0.02952 -0.03743 24 1PX 0.05612 0.05678 -0.23921 0.00055 -0.11060 25 1PY -0.18545 -0.30877 -0.24131 -0.16647 -0.06233 26 1PZ -0.13819 -0.10286 -0.15635 0.33533 0.15736 27 12 H 1S -0.10132 -0.00828 -0.09337 0.34293 0.14252 28 13 H 1S 0.04915 -0.06404 0.02711 -0.31437 -0.14974 29 14 C 1S -0.09756 0.15066 0.24572 -0.02962 0.03739 30 1PX -0.05656 0.05707 -0.23895 -0.00059 -0.11062 31 1PY -0.18537 0.30867 0.24140 -0.16669 0.06268 32 1PZ -0.13826 0.10303 0.15668 0.33502 -0.15769 33 15 H 1S 0.04916 0.06396 -0.02725 -0.31420 0.15015 34 16 H 1S -0.10130 0.00833 0.09356 0.34276 -0.14285 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 -0.13002 0.38976 -0.16066 0.21098 -0.24551 2 1PX -0.08621 -0.19909 -0.12216 -0.09017 -0.22417 3 1PY -0.09151 0.01214 -0.14986 0.15495 -0.10216 4 1PZ 0.02086 -0.00726 0.08447 -0.03616 0.03616 5 2 C 1S -0.05713 -0.22876 -0.21743 -0.09630 0.27057 6 1PX -0.25304 -0.01767 -0.00858 0.02218 0.15088 7 1PY 0.01031 -0.05797 0.02000 0.02182 0.12314 8 1PZ 0.23527 0.01848 -0.26536 -0.20282 0.02818 9 3 C 1S -0.05707 0.22870 -0.21992 0.09083 0.27056 10 1PX 0.25285 -0.01771 0.00806 0.02236 -0.15077 11 1PY 0.01011 0.05794 0.02046 -0.02120 0.12334 12 1PZ 0.23499 -0.01864 -0.27038 0.19614 0.02808 13 4 C 1S -0.13015 -0.38975 -0.15514 -0.21510 -0.24546 14 1PX 0.08599 -0.19911 0.12436 -0.08709 0.22409 15 1PY -0.09148 -0.01199 -0.14611 -0.15867 -0.10230 16 1PZ 0.02090 0.00726 0.08359 0.03828 0.03615 17 5 H 1S 0.21978 -0.20576 0.29360 -0.22634 0.35483 18 6 H 1S 0.34508 0.17957 0.06455 -0.00691 -0.28316 19 7 H 1S 0.34478 -0.17965 0.06441 0.00856 -0.28317 20 8 H 1S 0.21974 0.20578 0.28780 0.23387 0.35474 21 9 H 1S -0.21376 -0.13300 0.36299 -0.23666 -0.17843 22 10 H 1S -0.21407 0.13319 0.35684 0.24564 -0.17848 23 11 C 1S -0.08419 -0.01213 -0.12620 -0.07122 0.09015 24 1PX 0.02610 0.01168 0.05892 0.00914 -0.04065 25 1PY 0.12516 -0.17675 0.06842 0.15589 -0.06621 26 1PZ -0.17930 0.21727 0.14493 -0.30737 -0.00563 27 12 H 1S -0.08945 0.18574 0.21332 -0.18993 -0.07002 28 13 H 1S 0.26003 -0.21535 0.05655 0.31450 -0.09410 29 14 C 1S -0.08420 0.01206 -0.12788 0.06812 0.09002 30 1PX -0.02593 0.01172 -0.05907 0.00768 0.04057 31 1PY 0.12531 0.17686 0.07219 -0.15425 -0.06613 32 1PZ -0.17921 -0.21718 0.13719 0.31084 -0.00578 33 15 H 1S 0.26002 0.21541 0.06436 -0.31303 -0.09389 34 16 H 1S -0.08945 -0.18567 0.20841 0.19516 -0.07001 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24069 0.24218 0.24733 1 1 C 1S -0.03534 -0.16300 -0.00524 0.17671 2 1PX -0.02399 0.37569 -0.14608 -0.10903 3 1PY -0.04811 0.21623 -0.18638 0.23204 4 1PZ 0.00969 -0.09957 0.06558 -0.11822 5 2 C 1S -0.21026 -0.06329 -0.07376 0.33552 6 1PX -0.08956 -0.25396 0.08794 0.10844 7 1PY 0.10165 0.03964 0.03940 0.02326 8 1PZ -0.02097 0.03653 0.00381 0.12550 9 3 C 1S -0.21031 0.06316 0.07377 -0.33546 10 1PX 0.08989 -0.25392 0.08787 0.10842 11 1PY 0.10163 -0.03929 -0.03945 -0.02337 12 1PZ -0.02099 -0.03653 -0.00377 -0.12542 13 4 C 1S -0.03551 0.16297 0.00521 -0.17669 14 1PX 0.02360 0.37550 -0.14586 -0.10927 15 1PY -0.04789 -0.21661 0.18649 -0.23192 16 1PZ 0.00959 0.09961 -0.06560 0.11820 17 5 H 1S 0.06384 -0.23284 0.20702 -0.23635 18 6 H 1S 0.19379 0.24679 -0.01513 -0.23775 19 7 H 1S 0.19400 -0.24664 0.01511 0.23771 20 8 H 1S 0.06360 0.23288 -0.20697 0.23633 21 9 H 1S 0.14753 -0.00530 -0.05185 0.29732 22 10 H 1S 0.14748 0.00534 0.05182 -0.29740 23 11 C 1S 0.34824 -0.12086 -0.38305 -0.08263 24 1PX -0.21241 0.07830 0.03544 -0.04090 25 1PY -0.11018 0.08971 0.14058 0.10543 26 1PZ -0.04640 0.10564 0.09137 0.10304 27 12 H 1S -0.31110 0.19761 0.34333 0.12340 28 13 H 1S -0.30355 0.09963 0.29157 0.04699 29 14 C 1S 0.34801 0.12127 0.38316 0.08269 30 1PX 0.21221 0.07844 0.03536 -0.04099 31 1PY -0.11015 -0.08990 -0.14061 -0.10540 32 1PZ -0.04645 -0.10574 -0.09147 -0.10308 33 15 H 1S -0.30329 -0.10002 -0.29167 -0.04705 34 16 H 1S -0.31085 -0.19796 -0.34344 -0.12346 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11073 2 1PX 0.04380 1.00417 3 1PY 0.04571 0.03257 1.02249 4 1PZ -0.01477 -0.01173 -0.00475 1.01892 5 2 C 1S 0.22970 0.20199 -0.35721 0.13742 1.08200 6 1PX -0.24517 -0.11344 0.31704 -0.12761 0.04081 7 1PY 0.37774 0.31368 -0.41102 0.24031 -0.00484 8 1PZ -0.16992 -0.13748 0.25527 0.04707 0.02590 9 3 C 1S -0.00201 0.00741 0.00438 -0.01158 -0.02973 10 1PX -0.01022 0.01808 -0.01302 -0.00667 -0.02089 11 1PY -0.00051 0.02186 0.00440 -0.01847 0.00260 12 1PZ -0.00526 -0.00502 -0.02486 -0.05427 0.01218 13 4 C 1S 0.32295 -0.50968 -0.00693 0.00509 -0.00201 14 1PX 0.50967 -0.60706 0.00464 -0.00335 -0.00740 15 1PY -0.00741 -0.00386 0.25042 0.29567 0.00439 16 1PZ 0.00516 0.00345 0.29565 0.85291 -0.01158 17 5 H 1S 0.57511 0.43900 0.61408 -0.25504 -0.01874 18 6 H 1S -0.00734 0.00176 0.00137 -0.01332 0.51185 19 7 H 1S 0.03733 -0.04672 0.01204 0.03261 0.01047 20 8 H 1S -0.01876 0.02039 0.00309 -0.00432 0.04481 21 9 H 1S 0.00044 -0.00420 -0.03871 -0.10023 0.00339 22 10 H 1S 0.00340 -0.00192 0.01687 0.03661 0.50153 23 11 C 1S -0.01993 0.00320 0.02906 0.03021 -0.00075 24 1PX -0.01335 -0.01598 0.00781 -0.03480 -0.00426 25 1PY -0.01368 0.01048 0.02998 0.06212 -0.00697 26 1PZ -0.00574 0.00525 0.01222 0.02153 -0.00344 27 12 H 1S 0.00346 0.00108 -0.00617 -0.00600 0.01974 28 13 H 1S 0.00628 -0.00194 -0.00872 -0.01451 0.01890 29 14 C 1S -0.00005 0.00292 0.00360 0.00257 0.19896 30 1PX 0.00188 0.00722 0.00859 -0.00274 0.15546 31 1PY -0.00615 -0.01057 0.00586 -0.02855 0.38382 32 1PZ 0.00747 0.00786 -0.00019 -0.00114 0.14560 33 15 H 1S 0.03593 0.02673 -0.04300 0.02097 -0.00895 34 16 H 1S -0.00031 -0.00058 0.00462 0.00978 0.00085 6 7 8 9 10 6 1PX 1.07267 7 1PY 0.00392 0.98636 8 1PZ -0.04393 -0.00282 1.11386 9 3 C 1S 0.02089 0.00258 0.01218 1.08200 10 1PX 0.00971 -0.00003 0.01698 -0.04082 1.07265 11 1PY -0.00003 -0.05096 -0.00209 -0.00480 -0.00399 12 1PZ -0.01697 -0.00206 -0.01657 0.02589 0.04392 13 4 C 1S 0.01022 -0.00052 -0.00526 0.22970 0.24556 14 1PX 0.01807 -0.02187 0.00500 -0.20235 -0.11408 15 1PY 0.01301 0.00441 -0.02486 -0.35702 -0.31737 16 1PZ 0.00666 -0.01848 -0.05426 0.13741 0.12784 17 5 H 1S 0.01315 -0.02414 0.01830 0.04481 0.04348 18 6 H 1S 0.80249 0.02513 -0.25610 0.01047 0.00518 19 7 H 1S -0.00518 -0.00095 -0.00263 0.51185 -0.80242 20 8 H 1S -0.04341 0.06668 -0.02686 -0.01875 -0.01317 21 9 H 1S -0.00837 0.00109 0.00657 0.50152 0.03787 22 10 H 1S -0.03804 -0.00029 0.84135 0.00339 0.00837 23 11 C 1S 0.01090 -0.00226 -0.00875 0.19896 0.20114 24 1PX 0.02251 0.02042 0.00420 -0.15510 -0.04793 25 1PY -0.00537 0.00878 -0.00312 0.38402 0.30765 26 1PZ -0.00229 0.00407 -0.00148 0.14548 0.11464 27 12 H 1S -0.01575 -0.03117 -0.00834 0.00084 0.00175 28 13 H 1S -0.01632 -0.03102 -0.01277 -0.00896 -0.00869 29 14 C 1S -0.20145 -0.36068 -0.14851 -0.00075 -0.01090 30 1PX -0.04845 -0.26436 -0.10507 0.00425 0.02249 31 1PY -0.30802 -0.51398 -0.23748 -0.00698 0.00536 32 1PZ -0.11495 -0.23718 -0.02222 -0.00343 0.00229 33 15 H 1S 0.00869 0.00117 0.00214 0.01892 0.01631 34 16 H 1S -0.00175 0.00527 0.00732 0.01972 0.01571 11 12 13 14 15 11 1PY 0.98636 12 1PZ -0.00284 1.11388 13 4 C 1S 0.37748 -0.16992 1.11072 14 1PX -0.31397 0.13772 -0.04376 1.00411 15 1PY -0.41038 0.25514 0.04574 -0.03255 1.02255 16 1PZ 0.24015 0.04708 -0.01479 0.01172 -0.00477 17 5 H 1S 0.06663 -0.02686 -0.01876 -0.02039 0.00311 18 6 H 1S -0.00095 -0.00263 0.03733 0.04673 0.01199 19 7 H 1S 0.02586 -0.25626 -0.00734 -0.00175 0.00137 20 8 H 1S -0.02412 0.01830 0.57511 -0.43839 0.61449 21 9 H 1S -0.00021 0.84136 0.00340 0.00194 0.01687 22 10 H 1S 0.00108 0.00657 0.00044 0.00417 -0.03871 23 11 C 1S -0.36090 -0.14842 -0.00005 -0.00292 0.00360 24 1PX 0.26394 0.10478 -0.00188 0.00722 -0.00860 25 1PY -0.51463 -0.23745 -0.00615 0.01057 0.00587 26 1PZ -0.23712 -0.02209 0.00747 -0.00786 -0.00018 27 12 H 1S 0.00527 0.00732 -0.00029 0.00057 0.00460 28 13 H 1S 0.00118 0.00213 0.03593 -0.02677 -0.04297 29 14 C 1S -0.00226 -0.00875 -0.01994 -0.00317 0.02907 30 1PX -0.02043 -0.00420 0.01334 -0.01601 -0.00778 31 1PY 0.00880 -0.00312 -0.01369 -0.01044 0.03000 32 1PZ 0.00406 -0.00148 -0.00575 -0.00524 0.01223 33 15 H 1S -0.03107 -0.01277 0.00628 0.00194 -0.00873 34 16 H 1S -0.03116 -0.00832 0.00346 -0.00109 -0.00616 16 17 18 19 20 16 1PZ 1.01892 17 5 H 1S -0.00432 0.86539 18 6 H 1S 0.03260 -0.01618 0.87140 19 7 H 1S -0.01332 -0.01162 0.00404 0.87140 20 8 H 1S -0.25510 -0.01304 -0.01162 -0.01618 0.86539 21 9 H 1S 0.03662 0.00270 -0.00117 0.01864 0.02999 22 10 H 1S -0.10022 0.03000 0.01864 -0.00118 0.00270 23 11 C 1S 0.00257 0.00823 0.03561 -0.01082 0.02544 24 1PX 0.00271 0.00370 0.05811 -0.00503 -0.01836 25 1PY -0.02855 0.00447 0.00781 -0.01097 0.04452 26 1PZ -0.00115 0.00280 0.00441 -0.00161 0.01637 27 12 H 1S 0.00980 0.00254 -0.00589 -0.01483 0.00335 28 13 H 1S 0.02095 0.00724 -0.00558 0.00780 -0.00908 29 14 C 1S 0.03022 0.02544 -0.01082 0.03561 0.00824 30 1PX 0.03487 0.01840 0.00502 -0.05809 -0.00370 31 1PY 0.06209 0.04449 -0.01097 0.00786 0.00447 32 1PZ 0.02154 0.01638 -0.00162 0.00443 0.00280 33 15 H 1S -0.01452 -0.00908 0.00778 -0.00558 0.00725 34 16 H 1S -0.00600 0.00336 -0.01481 -0.00588 0.00254 21 22 23 24 25 21 9 H 1S 0.85909 22 10 H 1S 0.02379 0.85909 23 11 C 1S 0.00263 -0.00688 1.08738 24 1PX 0.00140 0.00449 -0.02022 0.99660 25 1PY 0.00153 -0.01096 -0.03532 0.02829 1.03205 26 1PZ -0.00914 -0.00317 -0.01280 0.01288 -0.03588 27 12 H 1S 0.05939 0.00232 0.50559 -0.25639 -0.11680 28 13 H 1S -0.01736 0.00453 0.50967 -0.26821 -0.63201 29 14 C 1S -0.00686 0.00264 0.20388 0.44186 0.03323 30 1PX -0.00453 -0.00141 -0.44183 -0.74235 -0.02599 31 1PY -0.01096 0.00154 0.03359 0.02667 0.09321 32 1PZ -0.00318 -0.00914 0.01665 0.01583 0.01134 33 15 H 1S 0.00453 -0.01735 -0.00777 -0.00802 -0.00516 34 16 H 1S 0.00231 0.05940 -0.00654 -0.00458 -0.00791 26 27 28 29 30 26 1PZ 1.12751 27 12 H 1S -0.80022 0.87163 28 13 H 1S 0.49429 0.01489 0.87775 29 14 C 1S 0.01651 -0.00655 -0.00776 1.08738 30 1PX -0.01556 0.00457 0.00801 0.02019 0.99654 31 1PY 0.01135 -0.00793 -0.00516 -0.03534 -0.02827 32 1PZ 0.06679 0.00293 -0.00935 -0.01282 -0.01289 33 15 H 1S -0.00935 0.03849 -0.02384 0.50968 0.26783 34 16 H 1S 0.00294 -0.02357 0.03853 0.50559 0.25606 31 32 33 34 31 1PY 1.03212 32 1PZ -0.03589 1.12749 33 15 H 1S -0.63244 0.49393 0.87776 34 16 H 1S -0.11666 -0.80035 0.01489 0.87163 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11073 2 1PX 0.00000 1.00417 3 1PY 0.00000 0.00000 1.02249 4 1PZ 0.00000 0.00000 0.00000 1.01892 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08200 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PX 1.07267 7 1PY 0.00000 0.98636 8 1PZ 0.00000 0.00000 1.11386 9 3 C 1S 0.00000 0.00000 0.00000 1.08200 10 1PX 0.00000 0.00000 0.00000 0.00000 1.07265 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0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1.01892 17 5 H 1S 0.00000 0.86539 18 6 H 1S 0.00000 0.00000 0.87140 19 7 H 1S 0.00000 0.00000 0.00000 0.87140 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86539 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 H 1S 0.85909 22 10 H 1S 0.00000 0.85909 23 11 C 1S 0.00000 0.00000 1.08738 24 1PX 0.00000 0.00000 0.00000 0.99660 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03205 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PZ 1.12751 27 12 H 1S 0.00000 0.87163 28 13 H 1S 0.00000 0.00000 0.87775 29 14 C 1S 0.00000 0.00000 0.00000 1.08738 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99654 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 1.03212 32 1PZ 0.00000 1.12749 33 15 H 1S 0.00000 0.00000 0.87776 34 16 H 1S 0.00000 0.00000 0.00000 0.87163 Gross orbital populations: 1 1 1 C 1S 1.11073 2 1PX 1.00417 3 1PY 1.02249 4 1PZ 1.01892 5 2 C 1S 1.08200 6 1PX 1.07267 7 1PY 0.98636 8 1PZ 1.11386 9 3 C 1S 1.08200 10 1PX 1.07265 11 1PY 0.98636 12 1PZ 1.11388 13 4 C 1S 1.11072 14 1PX 1.00411 15 1PY 1.02255 16 1PZ 1.01892 17 5 H 1S 0.86539 18 6 H 1S 0.87140 19 7 H 1S 0.87140 20 8 H 1S 0.86539 21 9 H 1S 0.85909 22 10 H 1S 0.85909 23 11 C 1S 1.08738 24 1PX 0.99660 25 1PY 1.03205 26 1PZ 1.12751 27 12 H 1S 0.87163 28 13 H 1S 0.87775 29 14 C 1S 1.08738 30 1PX 0.99654 31 1PY 1.03212 32 1PZ 1.12749 33 15 H 1S 0.87776 34 16 H 1S 0.87163 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156312 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.254887 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254887 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156306 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865392 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871403 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.871403 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865393 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859089 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859087 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243539 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871631 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877754 0.000000 0.000000 0.000000 14 C 0.000000 4.243536 0.000000 0.000000 15 H 0.000000 0.000000 0.877755 0.000000 16 H 0.000000 0.000000 0.000000 0.871626 Mulliken charges: 1 1 C -0.156312 2 C -0.254887 3 C -0.254887 4 C -0.156306 5 H 0.134608 6 H 0.128597 7 H 0.128597 8 H 0.134607 9 H 0.140911 10 H 0.140913 11 C -0.243539 12 H 0.128369 13 H 0.122246 14 C -0.243536 15 H 0.122245 16 H 0.128374 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021704 2 C 0.014623 3 C 0.014621 4 C -0.021699 11 C 0.007075 14 C 0.007083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465307551656D+02 E-N=-2.511306075657D+02 KE=-2.116452810069D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075087 -1.102318 2 O -0.946656 -0.975139 3 O -0.944850 -0.963532 4 O -0.796566 -0.808406 5 O -0.758000 -0.774285 6 O -0.625957 -0.661274 7 O -0.616351 -0.613076 8 O -0.592565 -0.598004 9 O -0.512983 -0.471814 10 O -0.497599 -0.525334 11 O -0.495992 -0.488778 12 O -0.471815 -0.475543 13 O -0.469792 -0.482088 14 O -0.420440 -0.429125 15 O -0.416470 -0.418815 16 O -0.395576 -0.424550 17 O -0.348247 -0.370183 18 V 0.054432 -0.251980 19 V 0.147469 -0.186531 20 V 0.156868 -0.183716 21 V 0.170404 -0.193742 22 V 0.171294 -0.167643 23 V 0.186960 -0.185791 24 V 0.202050 -0.242543 25 V 0.211698 -0.222167 26 V 0.213573 -0.235152 27 V 0.229042 -0.223178 28 V 0.232566 -0.228066 29 V 0.232697 -0.216052 30 V 0.238189 -0.227291 31 V 0.240657 -0.235136 32 V 0.240685 -0.176960 33 V 0.242182 -0.231110 34 V 0.247332 -0.211738 Total kinetic energy from orbitals=-2.116452810069D+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 -0.000010993 0.000093300 0.000175206 2 6 -0.000016967 0.000210881 -0.000189833 3 6 -0.000016622 -0.000211069 -0.000189251 4 6 -0.000011094 -0.000093267 0.000175274 5 1 0.000055249 -0.000036452 0.000072236 6 1 0.000002076 -0.000219760 -0.000014969 7 1 0.000001521 0.000219623 -0.000014972 8 1 0.000055348 0.000036657 0.000072290 9 1 0.000016075 -0.000075125 -0.000234223 10 1 0.000015834 0.000075178 -0.000233815 11 6 -0.000001802 -0.000068281 0.000115348 12 1 0.000008356 0.000016670 0.000080341 13 1 -0.000051653 0.000013187 -0.000004795 14 6 -0.000001353 0.000068911 0.000115735 15 1 -0.000052236 -0.000013639 -0.000005290 16 1 0.000008261 -0.000016813 0.000080719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234223 RMS 0.000105440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235612 RMS 0.000076813 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 0.05805 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 0.27160 0.28472 0.30440 Eigenvalues --- 0.31862 0.32468 0.32469 0.32848 0.32849 Eigenvalues --- 0.33011 0.33011 0.33064 0.33064 0.35495 Eigenvalues --- 0.35495 0.55101 RFO step: Lambda=-1.73391180D-05 EMin= 2.82117116D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00571995 RMS(Int)= 0.00001670 Iteration 2 RMS(Cart)= 0.00002131 RMS(Int)= 0.00000481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R2 2.52815 0.00008 0.00000 0.00016 0.00016 2.52830 R3 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R4 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R5 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09922 R6 2.91093 -0.00008 0.00000 -0.00027 -0.00027 2.91066 R7 2.83629 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R8 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R9 2.09996 -0.00024 0.00000 -0.00073 -0.00073 2.09923 R10 2.91094 -0.00007 0.00000 -0.00027 -0.00027 2.91067 R11 2.04879 -0.00009 0.00000 -0.00025 -0.00025 2.04854 R12 2.09318 -0.00008 0.00000 -0.00023 -0.00023 2.09295 R13 2.08939 -0.00004 0.00000 -0.00014 -0.00014 2.08925 R14 2.91189 0.00008 0.00000 0.00025 0.00025 2.91214 R15 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R16 2.09319 -0.00008 0.00000 -0.00024 -0.00024 2.09295 A1 2.08604 0.00003 0.00000 0.00217 0.00216 2.08820 A2 2.04267 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A3 2.15448 0.00000 0.00000 -0.00099 -0.00098 2.15349 A4 1.94095 0.00001 0.00000 -0.00060 -0.00059 1.94035 A5 1.89761 -0.00006 0.00000 -0.00040 -0.00040 1.89722 A6 1.94575 0.00007 0.00000 0.00220 0.00218 1.94794 A7 1.85071 0.00001 0.00000 -0.00040 -0.00041 1.85031 A8 1.91460 0.00002 0.00000 -0.00032 -0.00031 1.91429 A9 1.91158 -0.00006 0.00000 -0.00062 -0.00062 1.91096 A10 1.94093 0.00001 0.00000 -0.00060 -0.00059 1.94034 A11 1.89758 -0.00006 0.00000 -0.00040 -0.00040 1.89718 A12 1.94585 0.00007 0.00000 0.00220 0.00218 1.94803 A13 1.85070 0.00001 0.00000 -0.00040 -0.00041 1.85030 A14 1.91458 0.00002 0.00000 -0.00032 -0.00031 1.91427 A15 1.91156 -0.00006 0.00000 -0.00062 -0.00062 1.91094 A16 2.08607 0.00003 0.00000 0.00217 0.00216 2.08822 A17 2.15447 0.00000 0.00000 -0.00099 -0.00098 2.15348 A18 2.04265 -0.00003 0.00000 -0.00118 -0.00117 2.04148 A19 1.89449 0.00002 0.00000 -0.00028 -0.00028 1.89421 A20 1.90307 -0.00003 0.00000 -0.00067 -0.00066 1.90241 A21 1.99789 0.00002 0.00000 0.00198 0.00197 1.99986 A22 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 A23 1.89813 -0.00007 0.00000 -0.00056 -0.00056 1.89758 A24 1.91485 0.00006 0.00000 -0.00026 -0.00025 1.91460 A25 1.99785 0.00002 0.00000 0.00198 0.00197 1.99982 A26 1.90310 -0.00003 0.00000 -0.00067 -0.00066 1.90243 A27 1.89448 0.00002 0.00000 -0.00028 -0.00028 1.89420 A28 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91460 A29 1.89814 -0.00007 0.00000 -0.00056 -0.00056 1.89759 A30 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 D1 2.88871 -0.00007 0.00000 -0.00791 -0.00791 2.88080 D2 -1.36312 -0.00009 0.00000 -0.00898 -0.00898 -1.37210 D3 0.74597 -0.00015 0.00000 -0.00864 -0.00865 0.73732 D4 -0.25454 -0.00001 0.00000 -0.00576 -0.00576 -0.26030 D5 1.77681 -0.00003 0.00000 -0.00683 -0.00683 1.76998 D6 -2.39729 -0.00010 0.00000 -0.00649 -0.00649 -2.40378 D7 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D8 3.13982 0.00006 0.00000 0.00230 0.00230 -3.14107 D9 -3.13976 -0.00006 0.00000 -0.00229 -0.00230 3.14113 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.70632 0.00015 0.00000 0.00825 0.00825 -0.69807 D12 -2.85838 0.00008 0.00000 0.00769 0.00769 -2.85069 D13 1.41752 0.00008 0.00000 0.00866 0.00866 1.42617 D14 -2.86408 0.00007 0.00000 0.00772 0.00772 -2.85636 D15 1.26704 0.00000 0.00000 0.00716 0.00716 1.27420 D16 -0.74025 0.00001 0.00000 0.00813 0.00812 -0.73212 D17 1.39458 0.00008 0.00000 0.00874 0.00874 1.40332 D18 -0.75748 0.00001 0.00000 0.00818 0.00818 -0.74930 D19 -2.76477 0.00002 0.00000 0.00915 0.00915 -2.75562 D20 -2.88864 0.00007 0.00000 0.00791 0.00791 -2.88073 D21 0.25467 0.00001 0.00000 0.00576 0.00576 0.26043 D22 1.36324 0.00009 0.00000 0.00898 0.00898 1.37222 D23 -1.77664 0.00003 0.00000 0.00683 0.00683 -1.76981 D24 -0.74586 0.00015 0.00000 0.00864 0.00865 -0.73721 D25 2.39745 0.00010 0.00000 0.00649 0.00650 2.40394 D26 -1.41814 -0.00008 0.00000 -0.00867 -0.00867 -1.42680 D27 2.85778 -0.00008 0.00000 -0.00770 -0.00770 2.85007 D28 0.70571 -0.00015 0.00000 -0.00826 -0.00826 0.69745 D29 0.73966 -0.00001 0.00000 -0.00813 -0.00813 0.73152 D30 -1.26762 0.00000 0.00000 -0.00717 -0.00717 -1.27478 D31 2.86351 -0.00007 0.00000 -0.00773 -0.00773 2.85578 D32 2.76415 -0.00002 0.00000 -0.00916 -0.00915 2.75499 D33 0.75687 -0.00001 0.00000 -0.00819 -0.00819 0.74868 D34 -1.39519 -0.00008 0.00000 -0.00875 -0.00875 -1.40394 D35 0.00042 0.00000 0.00000 0.00001 0.00001 0.00042 D36 2.14614 0.00002 0.00000 0.00036 0.00036 2.14650 D37 -2.12141 0.00002 0.00000 -0.00056 -0.00056 -2.12197 D38 2.12227 -0.00002 0.00000 0.00057 0.00057 2.12284 D39 -2.01519 0.00000 0.00000 0.00092 0.00092 -2.01427 D40 0.00044 0.00000 0.00000 0.00001 0.00001 0.00045 D41 -2.14529 -0.00002 0.00000 -0.00035 -0.00035 -2.14564 D42 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D43 2.01606 0.00000 0.00000 -0.00091 -0.00091 2.01515 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021694 0.001800 NO RMS Displacement 0.005717 0.001200 NO Predicted change in Energy=-8.741327D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260979 0.667285 -0.252992 2 6 0 -0.091898 1.411134 0.323276 3 6 0 -0.088142 -1.411393 0.323250 4 6 0 -1.259176 -0.670634 -0.253032 5 1 0 -2.073593 1.262722 -0.653303 6 1 0 -0.106527 2.474574 0.020437 7 1 0 -0.099880 -2.474828 0.020262 8 1 0 -2.070186 -1.268229 -0.653384 9 1 0 -0.174155 -1.407317 1.430772 10 1 0 -0.177735 1.406665 1.430807 11 6 0 1.249093 -0.768846 -0.090680 12 1 0 1.510827 -1.124194 -1.106490 13 1 0 2.048657 -1.140270 0.576447 14 6 0 1.246956 0.772191 -0.090977 15 1 0 2.045774 1.146093 0.575657 16 1 0 1.507246 1.127884 -1.107039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500715 0.000000 3 C 2.455300 2.822529 0.000000 4 C 1.337919 2.455285 1.500714 0.000000 5 H 1.084037 2.214238 3.470815 2.135733 0.000000 6 H 2.161902 1.105817 3.897791 3.360910 2.406629 7 H 3.360906 3.897766 1.105819 2.161891 4.280013 8 H 2.135730 3.470803 2.214228 1.084039 2.530953 9 H 2.884479 3.029353 1.110865 2.134284 3.883342 10 H 2.134309 1.110862 3.029217 2.884440 2.821083 11 C 2.896425 2.592668 1.540260 2.515435 3.934978 12 H 3.408924 3.322776 2.164102 2.933772 4.330220 13 H 3.861206 3.340020 2.168761 3.442433 4.927433 14 C 2.515351 1.540254 2.592703 2.896325 3.403362 15 H 3.442460 2.168775 3.340365 3.861336 4.300364 16 H 2.933363 2.164091 3.322486 3.408384 3.611989 6 7 8 9 10 6 H 0.000000 7 H 4.949407 0.000000 8 H 4.280020 2.406612 0.000000 9 H 4.130702 1.770490 2.820990 0.000000 10 H 1.770493 4.130579 3.883333 2.813984 0.000000 11 C 3.517077 2.177707 3.403473 2.179012 3.013902 12 H 4.103282 2.384986 3.612437 3.058924 3.961611 13 H 4.245122 2.589710 4.300433 2.396263 3.489073 14 C 2.177713 3.517027 3.934850 3.014222 2.179020 15 H 2.589504 4.245393 4.927536 3.489872 2.396492 16 H 2.385170 4.102828 4.329570 3.961671 3.059010 11 12 13 14 15 11 C 0.000000 12 H 1.107541 0.000000 13 H 1.105584 1.766860 0.000000 14 C 1.541039 2.167295 2.178460 0.000000 15 H 2.178462 2.875758 2.286365 1.105583 0.000000 16 H 2.167306 2.252081 2.876069 1.107542 1.766864 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 0.669562 1.300056 -0.172331 2 6 0 1.411289 0.093610 0.324133 3 6 0 -1.411240 0.094901 0.324017 4 6 0 -0.668357 1.300647 -0.172415 5 1 0 1.266474 2.136641 -0.517236 6 1 0 2.474772 0.126633 0.022899 7 1 0 -2.474634 0.128845 0.022560 8 1 0 -1.264479 2.137762 -0.517401 9 1 0 -1.407081 0.106382 1.434814 10 1 0 1.406903 0.104932 1.434928 11 6 0 -0.771055 -1.212683 -0.178763 12 1 0 -1.126805 -1.405018 -1.209828 13 1 0 -1.143946 -2.054554 0.433219 14 6 0 0.769984 -1.213280 -0.179005 15 1 0 1.142418 -2.055704 0.432493 16 1 0 1.125276 -1.405426 -1.210264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128011 4.6016610 2.5870733 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 146.5042281574 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\as6115\Year 3\Y3 transition structures\1\Cyclohexadiene min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000000 -0.000014 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.177225626842E-02 A.U. after 9 cycles NFock= 8 Conv=0.71D-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 0.000185947 -0.000174580 -0.000031898 2 6 -0.000043672 -0.000104794 -0.000047064 3 6 -0.000043927 0.000104630 -0.000046937 4 6 0.000185390 0.000175132 -0.000031872 5 1 -0.000098381 0.000024580 0.000100726 6 1 0.000004777 -0.000014893 -0.000086055 7 1 0.000004747 0.000014949 -0.000086108 8 1 -0.000098271 -0.000024848 0.000100768 9 1 -0.000035337 -0.000047895 0.000007089 10 1 -0.000035482 0.000047742 0.000007203 11 6 -0.000045976 0.000075524 0.000031658 12 1 0.000019754 0.000005552 -0.000014195 13 1 0.000013139 0.000024261 0.000039642 14 6 -0.000045519 -0.000075536 0.000031734 15 1 0.000013147 -0.000024264 0.000039516 16 1 0.000019664 -0.000005558 -0.000014208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185947 RMS 0.000072048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200262 RMS 0.000042594 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= -1.25D-05 DEPred=-8.74D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.41D-02 DXNew= 5.0454D-01 1.3231D-01 Trust test= 1.43D+00 RLast= 4.41D-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 0.03624 0.04597 0.04733 Eigenvalues --- 0.05079 0.05745 0.05800 0.07871 0.08614 Eigenvalues --- 0.08643 0.09272 0.09281 0.09995 0.11783 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 0.32878 Eigenvalues --- 0.33011 0.33050 0.33064 0.34016 0.35495 Eigenvalues --- 0.36083 0.56122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.92193877D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81817 -0.81817 Iteration 1 RMS(Cart)= 0.00790091 RMS(Int)= 0.00003155 Iteration 2 RMS(Cart)= 0.00003824 RMS(Int)= 0.00001071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R2 2.52830 -0.00020 0.00013 -0.00071 -0.00058 2.52772 R3 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R4 2.08969 0.00001 -0.00052 0.00029 -0.00022 2.08947 R5 2.09922 0.00001 -0.00059 0.00033 -0.00026 2.09897 R6 2.91066 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R7 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R8 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R9 2.09923 0.00001 -0.00059 0.00033 -0.00026 2.09897 R10 2.91067 -0.00004 -0.00022 -0.00011 -0.00033 2.91034 R11 2.04854 0.00005 -0.00020 0.00035 0.00015 2.04868 R12 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R13 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R14 2.91214 -0.00013 0.00021 -0.00088 -0.00067 2.91147 R15 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R16 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 A1 2.08820 0.00001 0.00176 0.00073 0.00245 2.09065 A2 2.04149 0.00000 -0.00096 -0.00029 -0.00123 2.04026 A3 2.15349 -0.00001 -0.00080 -0.00044 -0.00123 2.15226 A4 1.94035 -0.00002 -0.00048 -0.00092 -0.00139 1.93896 A5 1.89722 -0.00004 -0.00033 -0.00012 -0.00044 1.89678 A6 1.94794 0.00005 0.00179 0.00101 0.00277 1.95070 A7 1.85031 0.00002 -0.00033 0.00017 -0.00017 1.85014 A8 1.91429 -0.00001 -0.00025 -0.00063 -0.00087 1.91341 A9 1.91096 0.00000 -0.00051 0.00047 -0.00003 1.91093 A10 1.94034 -0.00002 -0.00048 -0.00092 -0.00140 1.93894 A11 1.89718 -0.00004 -0.00033 -0.00012 -0.00044 1.89674 A12 1.94803 0.00005 0.00179 0.00102 0.00277 1.95080 A13 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A14 1.91427 -0.00001 -0.00025 -0.00063 -0.00087 1.91340 A15 1.91094 0.00000 -0.00051 0.00047 -0.00003 1.91091 A16 2.08822 0.00001 0.00176 0.00073 0.00245 2.09068 A17 2.15348 -0.00001 -0.00080 -0.00044 -0.00123 2.15225 A18 2.04148 0.00000 -0.00096 -0.00029 -0.00123 2.04025 A19 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89429 A20 1.90241 0.00001 -0.00054 -0.00016 -0.00069 1.90172 A21 1.99986 -0.00002 0.00161 0.00062 0.00220 2.00205 A22 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A23 1.89758 -0.00002 -0.00045 -0.00022 -0.00067 1.89690 A24 1.91460 0.00001 -0.00021 -0.00070 -0.00089 1.91371 A25 1.99982 -0.00002 0.00161 0.00062 0.00220 2.00201 A26 1.90243 0.00001 -0.00054 -0.00016 -0.00069 1.90175 A27 1.89420 0.00003 -0.00023 0.00029 0.00007 1.89428 A28 1.91460 0.00001 -0.00021 -0.00070 -0.00089 1.91371 A29 1.89759 -0.00002 -0.00045 -0.00022 -0.00067 1.89692 A30 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 D1 2.88080 -0.00002 -0.00647 -0.00398 -0.01046 2.87034 D2 -1.37210 -0.00004 -0.00735 -0.00438 -0.01172 -1.38383 D3 0.73732 -0.00004 -0.00707 -0.00323 -0.01031 0.72701 D4 -0.26030 -0.00006 -0.00471 -0.00987 -0.01458 -0.27488 D5 1.76998 -0.00007 -0.00559 -0.01026 -0.01585 1.75413 D6 -2.40378 -0.00007 -0.00531 -0.00911 -0.01443 -2.41821 D7 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D8 -3.14107 -0.00004 0.00188 -0.00628 -0.00440 3.13772 D9 3.14113 0.00004 -0.00188 0.00628 0.00440 -3.13766 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.69807 0.00004 0.00675 0.00308 0.00984 -0.68823 D12 -2.85069 0.00004 0.00630 0.00367 0.00998 -2.84071 D13 1.42617 0.00002 0.00708 0.00343 0.01051 1.43669 D14 -2.85636 0.00004 0.00632 0.00401 0.01033 -2.84603 D15 1.27420 0.00003 0.00586 0.00460 0.01047 1.28467 D16 -0.73212 0.00001 0.00665 0.00436 0.01100 -0.72112 D17 1.40332 0.00003 0.00715 0.00389 0.01105 1.41437 D18 -0.74930 0.00002 0.00670 0.00449 0.01118 -0.73811 D19 -2.75562 0.00000 0.00748 0.00424 0.01172 -2.74390 D20 -2.88073 0.00002 0.00647 0.00398 0.01047 -2.87026 D21 0.26043 0.00006 0.00471 0.00987 0.01459 0.27502 D22 1.37222 0.00004 0.00735 0.00438 0.01173 1.38395 D23 -1.76981 0.00007 0.00559 0.01027 0.01585 -1.75395 D24 -0.73721 0.00004 0.00708 0.00323 0.01031 -0.72690 D25 2.40394 0.00007 0.00531 0.00912 0.01444 2.41838 D26 -1.42680 -0.00002 -0.00709 -0.00345 -0.01054 -1.43734 D27 2.85007 -0.00004 -0.00630 -0.00369 -0.01000 2.84007 D28 0.69745 -0.00004 -0.00676 -0.00310 -0.00986 0.68759 D29 0.73152 -0.00001 -0.00665 -0.00437 -0.01103 0.72050 D30 -1.27478 -0.00003 -0.00586 -0.00462 -0.01049 -1.28527 D31 2.85578 -0.00004 -0.00632 -0.00403 -0.01035 2.84543 D32 2.75499 0.00000 -0.00749 -0.00426 -0.01175 2.74324 D33 0.74868 -0.00002 -0.00670 -0.00451 -0.01121 0.73747 D34 -1.40394 -0.00003 -0.00716 -0.00391 -0.01107 -1.41501 D35 0.00042 0.00000 0.00000 0.00001 0.00002 0.00044 D36 2.14650 0.00000 0.00029 -0.00029 0.00001 2.14651 D37 -2.12197 0.00000 -0.00045 -0.00062 -0.00107 -2.12304 D38 2.12284 0.00000 0.00046 0.00065 0.00110 2.12394 D39 -2.01427 0.00000 0.00075 0.00035 0.00109 -2.01317 D40 0.00045 0.00000 0.00000 0.00001 0.00002 0.00047 D41 -2.14564 0.00000 -0.00029 0.00031 0.00003 -2.14562 D42 0.00043 0.00000 0.00000 0.00001 0.00002 0.00045 D43 2.01515 0.00000 -0.00074 -0.00032 -0.00106 2.01409 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.029323 0.001800 NO RMS Displacement 0.007896 0.001200 NO Predicted change in Energy=-6.943237D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262052 0.667131 -0.249920 2 6 0 -0.091519 1.413959 0.318335 3 6 0 -0.087757 -1.414217 0.318305 4 6 0 -1.260249 -0.670480 -0.249963 5 1 0 -2.079509 1.261493 -0.642100 6 1 0 -0.105800 2.474217 0.004933 7 1 0 -0.099153 -2.474465 0.004744 8 1 0 -2.076105 -1.267011 -0.642187 9 1 0 -0.173937 -1.421413 1.425661 10 1 0 -0.177548 1.420751 1.425702 11 6 0 1.249950 -0.768668 -0.088718 12 1 0 1.517739 -1.123305 -1.103189 13 1 0 2.046568 -1.139173 0.582503 14 6 0 1.247813 0.772016 -0.089025 15 1 0 2.043699 1.145001 0.581687 16 1 0 1.514143 1.127004 -1.103759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500271 0.000000 3 C 2.456391 2.828178 0.000000 4 C 1.337612 2.456375 1.500270 0.000000 5 H 1.084116 2.213094 3.471149 2.134824 0.000000 6 H 2.160424 1.105700 3.901083 3.359590 2.405178 7 H 3.359585 3.901056 1.105702 2.160413 4.277569 8 H 2.134821 3.471136 2.213085 1.084117 2.528506 9 H 2.890256 3.045045 1.110728 2.133469 3.886492 10 H 2.133495 1.110725 3.044903 2.890214 2.814005 11 C 2.897871 2.594049 1.540085 2.517289 3.938665 12 H 3.414816 3.323876 2.163999 2.941134 4.340514 13 H 3.860392 3.340611 2.168131 3.442050 4.928221 14 C 2.517203 1.540079 2.594085 2.897770 3.408307 15 H 3.442080 2.168143 3.340968 3.860529 4.302565 16 H 2.940711 2.163987 3.323575 3.414259 3.625679 6 7 8 9 10 6 H 0.000000 7 H 4.948687 0.000000 8 H 4.277576 2.405162 0.000000 9 H 4.147173 1.770173 2.813908 0.000000 10 H 1.770177 4.147044 3.886483 2.842166 0.000000 11 C 3.516124 2.176823 3.408419 2.178732 3.020724 12 H 4.099510 2.380649 3.626140 3.057077 3.967557 13 H 4.245334 2.592475 4.302632 2.391906 3.494408 14 C 2.176829 3.516070 3.938534 3.021055 2.178741 15 H 2.592259 4.245611 4.928332 3.495237 2.392141 16 H 2.380839 4.099034 4.339843 3.967620 3.057168 11 12 13 14 15 11 C 0.000000 12 H 1.107534 0.000000 13 H 1.105627 1.766768 0.000000 14 C 1.540685 2.166479 2.177522 0.000000 15 H 2.177523 2.874135 2.284176 1.105625 0.000000 16 H 2.166489 2.250312 2.874459 1.107534 1.766771 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 0.669410 1.300819 -0.170275 2 6 0 1.414113 0.093857 0.319085 3 6 0 -1.414065 0.095152 0.318964 4 6 0 -0.668202 1.301410 -0.170362 5 1 0 1.265253 2.141417 -0.507430 6 1 0 2.474415 0.126993 0.007260 7 1 0 -2.474272 0.129203 0.006909 8 1 0 -1.263252 2.142538 -0.507601 9 1 0 -1.421177 0.107740 1.429598 10 1 0 1.420989 0.106270 1.429719 11 6 0 -0.770878 -1.213778 -0.175886 12 1 0 -1.125930 -1.413088 -1.205859 13 1 0 -1.142846 -2.052480 0.441066 14 6 0 0.769807 -1.214374 -0.176137 15 1 0 1.141330 -2.053639 0.440313 16 1 0 1.124382 -1.413476 -1.206315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100465 4.6013654 2.5814628 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 146.4775726224 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\as6115\Year 3\Y3 transition structures\1\Cyclohexadiene min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000316 0.000000 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.177978074720E-02 A.U. after 10 cycles NFock= 9 Conv=0.32D-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 0.000029339 -0.000033529 0.000037218 2 6 0.000089689 -0.000154405 -0.000017973 3 6 0.000089331 0.000154752 -0.000018395 4 6 0.000029383 0.000033591 0.000037462 5 1 -0.000093495 0.000069136 -0.000041243 6 1 0.000029033 0.000153412 -0.000080542 7 1 0.000029397 -0.000153262 -0.000080638 8 1 -0.000093399 -0.000069452 -0.000041240 9 1 -0.000050109 -0.000002719 0.000103297 10 1 -0.000050068 0.000002516 0.000103150 11 6 -0.000054295 -0.000017649 0.000005699 12 1 -0.000003537 -0.000033173 -0.000047297 13 1 0.000053374 -0.000024512 0.000041290 14 6 -0.000054543 0.000017253 0.000005374 15 1 0.000053664 0.000024836 0.000041362 16 1 -0.000003764 0.000033204 -0.000047522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154752 RMS 0.000066685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169561 RMS 0.000041974 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= -7.52D-06 DEPred=-6.94D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 5.0454D-01 1.9469D-01 Trust test= 1.08D+00 RLast= 6.49D-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 0.28578 0.30489 Eigenvalues --- 0.32019 0.32468 0.32680 0.32848 0.32889 Eigenvalues --- 0.33011 0.33047 0.33064 0.34501 0.35495 Eigenvalues --- 0.37244 0.56193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.95807607D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06466 -0.00622 -0.05844 Iteration 1 RMS(Cart)= 0.00132460 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R2 2.52772 0.00005 -0.00003 0.00011 0.00008 2.52780 R3 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R4 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R5 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09925 R6 2.91033 -0.00001 -0.00004 -0.00006 -0.00010 2.91023 R7 2.83510 0.00006 -0.00007 0.00021 0.00013 2.83523 R8 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R9 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R10 2.91034 -0.00001 -0.00004 -0.00006 -0.00010 2.91024 R11 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R12 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R13 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R14 2.91147 0.00006 -0.00003 0.00017 0.00014 2.91161 R15 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R16 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 A1 2.09065 -0.00002 0.00028 0.00008 0.00036 2.09101 A2 2.04026 0.00001 -0.00015 -0.00005 -0.00020 2.04007 A3 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A4 1.93896 0.00001 -0.00012 -0.00007 -0.00019 1.93877 A5 1.89678 -0.00003 -0.00005 -0.00021 -0.00026 1.89652 A6 1.95070 0.00002 0.00031 0.00020 0.00050 1.95121 A7 1.85014 0.00001 -0.00003 0.00014 0.00011 1.85024 A8 1.91341 -0.00004 -0.00007 -0.00047 -0.00055 1.91287 A9 1.91093 0.00003 -0.00004 0.00042 0.00038 1.91131 A10 1.93894 0.00001 -0.00012 -0.00007 -0.00019 1.93875 A11 1.89674 -0.00003 -0.00005 -0.00021 -0.00026 1.89648 A12 1.95080 0.00002 0.00031 0.00020 0.00051 1.95131 A13 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85023 A14 1.91340 -0.00004 -0.00007 -0.00047 -0.00055 1.91285 A15 1.91091 0.00003 -0.00004 0.00042 0.00038 1.91129 A16 2.09068 -0.00002 0.00028 0.00008 0.00036 2.09104 A17 2.15225 0.00001 -0.00014 -0.00003 -0.00016 2.15209 A18 2.04025 0.00001 -0.00015 -0.00005 -0.00020 2.04005 A19 1.89429 -0.00002 -0.00001 -0.00027 -0.00028 1.89400 A20 1.90172 0.00001 -0.00008 0.00005 -0.00003 1.90170 A21 2.00205 0.00000 0.00026 0.00011 0.00036 2.00242 A22 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A23 1.89690 0.00002 -0.00008 0.00005 -0.00003 1.89688 A24 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91368 A25 2.00201 0.00000 0.00026 0.00011 0.00036 2.00238 A26 1.90175 0.00001 -0.00008 0.00005 -0.00003 1.90172 A27 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89399 A28 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A29 1.89692 0.00002 -0.00008 0.00005 -0.00002 1.89689 A30 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84891 D1 2.87034 -0.00003 -0.00114 -0.00107 -0.00221 2.86813 D2 -1.38383 -0.00003 -0.00128 -0.00106 -0.00235 -1.38617 D3 0.72701 0.00000 -0.00117 -0.00055 -0.00173 0.72529 D4 -0.27488 -0.00002 -0.00128 -0.00090 -0.00218 -0.27706 D5 1.75413 -0.00002 -0.00142 -0.00089 -0.00231 1.75182 D6 -2.41821 0.00001 -0.00131 -0.00038 -0.00169 -2.41990 D7 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D8 3.13772 0.00001 -0.00015 0.00019 0.00004 3.13776 D9 -3.13766 -0.00001 0.00015 -0.00019 -0.00004 -3.13769 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.68823 0.00000 0.00112 0.00050 0.00162 -0.68661 D12 -2.84071 0.00000 0.00109 0.00031 0.00141 -2.83930 D13 1.43669 0.00000 0.00119 0.00043 0.00162 1.43831 D14 -2.84603 0.00000 0.00112 0.00079 0.00191 -2.84413 D15 1.28467 0.00000 0.00110 0.00060 0.00170 1.28636 D16 -0.72112 0.00001 0.00119 0.00072 0.00191 -0.71921 D17 1.41437 -0.00001 0.00123 0.00065 0.00187 1.41624 D18 -0.73811 -0.00001 0.00120 0.00046 0.00166 -0.73645 D19 -2.74390 0.00000 0.00129 0.00058 0.00187 -2.74203 D20 -2.87026 0.00003 0.00114 0.00108 0.00222 -2.86804 D21 0.27502 0.00002 0.00128 0.00090 0.00218 0.27720 D22 1.38395 0.00003 0.00128 0.00107 0.00235 1.38630 D23 -1.75395 0.00002 0.00142 0.00089 0.00232 -1.75164 D24 -0.72690 0.00000 0.00117 0.00056 0.00173 -0.72517 D25 2.41838 -0.00001 0.00131 0.00038 0.00170 2.42008 D26 -1.43734 0.00000 -0.00119 -0.00045 -0.00164 -1.43898 D27 2.84007 0.00000 -0.00110 -0.00033 -0.00143 2.83864 D28 0.68759 0.00000 -0.00112 -0.00052 -0.00164 0.68595 D29 0.72050 -0.00001 -0.00119 -0.00074 -0.00193 0.71857 D30 -1.28527 0.00000 -0.00110 -0.00062 -0.00172 -1.28699 D31 2.84543 0.00000 -0.00112 -0.00081 -0.00193 2.84350 D32 2.74324 0.00000 -0.00129 -0.00060 -0.00190 2.74135 D33 0.73747 0.00001 -0.00120 -0.00048 -0.00169 0.73579 D34 -1.41501 0.00001 -0.00123 -0.00067 -0.00189 -1.41691 D35 0.00044 0.00000 0.00000 0.00001 0.00002 0.00046 D36 2.14651 0.00000 0.00002 0.00020 0.00023 2.14673 D37 -2.12304 0.00001 -0.00010 0.00026 0.00016 -2.12288 D38 2.12394 -0.00001 0.00010 -0.00023 -0.00012 2.12382 D39 -2.01317 -0.00001 0.00012 -0.00004 0.00009 -2.01309 D40 0.00047 0.00000 0.00000 0.00002 0.00002 0.00048 D41 -2.14562 0.00000 -0.00002 -0.00018 -0.00019 -2.14581 D42 0.00045 0.00000 0.00000 0.00001 0.00002 0.00047 D43 2.01409 0.00001 -0.00012 0.00007 -0.00005 2.01404 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005363 0.001800 NO RMS Displacement 0.001324 0.001200 NO Predicted change in Energy=-4.269479D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262361 0.667154 -0.249187 2 6 0 -0.091389 1.414483 0.317688 3 6 0 -0.087627 -1.414742 0.317654 4 6 0 -1.260558 -0.670501 -0.249234 5 1 0 -2.080466 1.261474 -0.640608 6 1 0 -0.105309 2.474370 0.002108 7 1 0 -0.098662 -2.474615 0.001906 8 1 0 -2.077062 -1.266991 -0.640701 9 1 0 -0.174134 -1.424046 1.425121 10 1 0 -0.177745 1.423373 1.425168 11 6 0 1.250110 -0.768705 -0.088303 12 1 0 1.518530 -1.123347 -1.102696 13 1 0 2.046466 -1.139222 0.583419 14 6 0 1.247971 0.772053 -0.088619 15 1 0 2.043605 1.145061 0.582577 16 1 0 1.514914 1.127038 -1.103284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500341 0.000000 3 C 2.456745 2.829227 0.000000 4 C 1.337656 2.456728 1.500341 0.000000 5 H 1.084308 2.213181 3.471571 2.134936 0.000000 6 H 2.160544 1.105959 3.901932 3.359760 2.405296 7 H 3.359755 3.901904 1.105961 2.160533 4.277702 8 H 2.134932 3.471557 2.213171 1.084310 2.528467 9 H 2.891481 3.048033 1.110880 2.133451 3.887591 10 H 2.133477 1.110877 3.047885 2.891438 2.813182 11 C 2.898290 2.594370 1.540035 2.517736 3.939468 12 H 3.415805 3.324141 2.163804 2.942244 4.342082 13 H 3.860643 3.341025 2.168156 3.442298 4.928809 14 C 2.517648 1.540028 2.594408 2.898185 3.409211 15 H 3.442330 2.168169 3.341396 3.860785 4.303220 16 H 2.941807 2.163792 3.323830 3.415229 3.627520 6 7 8 9 10 6 H 0.000000 7 H 4.948990 0.000000 8 H 4.277709 2.405280 0.000000 9 H 4.150585 1.770574 2.813081 0.000000 10 H 1.770577 4.150450 3.887580 2.847422 0.000000 11 C 3.516087 2.176569 3.409327 2.179082 3.022345 12 H 4.098904 2.379365 3.627996 3.057024 3.969034 13 H 4.245717 2.592876 4.303288 2.391789 3.496077 14 C 2.176575 3.516030 3.939333 3.022689 2.179091 15 H 2.592651 4.246002 4.928925 3.496936 2.392032 16 H 2.379562 4.098411 4.341388 3.969099 3.057119 11 12 13 14 15 11 C 0.000000 12 H 1.107616 0.000000 13 H 1.105747 1.766904 0.000000 14 C 1.540759 2.166587 2.177660 0.000000 15 H 2.177662 2.874286 2.284285 1.105745 0.000000 16 H 2.166598 2.250388 2.874621 1.107617 1.766908 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 0.669446 1.301050 -0.169821 2 6 0 1.414638 0.093805 0.318310 3 6 0 -1.414589 0.095130 0.318185 4 6 0 -0.668210 1.301654 -0.169911 5 1 0 1.265257 2.142189 -0.506299 6 1 0 2.474568 0.126669 0.004282 7 1 0 -2.474421 0.128929 0.003918 8 1 0 -1.263209 2.143335 -0.506476 9 1 0 -1.423808 0.108203 1.428950 10 1 0 1.423613 0.106695 1.429076 11 6 0 -0.770927 -1.213980 -0.175412 12 1 0 -1.125987 -1.414072 -1.205319 13 1 0 -1.142915 -2.052361 0.442180 14 6 0 0.769832 -1.214589 -0.175672 15 1 0 1.141369 -2.053549 0.441401 16 1 0 1.124401 -1.414462 -1.205792 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088539 4.6008561 2.5802374 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 146.4656824594 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\as6115\Year 3\Y3 transition structures\1\Cyclohexadiene min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.178023374733E-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 0.000050450 -0.000060707 0.000012979 2 6 0.000017498 -0.000094909 -0.000000418 3 6 0.000017216 0.000095119 -0.000000830 4 6 0.000050393 0.000060806 0.000013281 5 1 -0.000024794 0.000017008 -0.000001891 6 1 0.000002368 0.000051279 -0.000024121 7 1 0.000002482 -0.000051246 -0.000024224 8 1 -0.000024806 -0.000017123 -0.000001879 9 1 -0.000019085 0.000004888 0.000014441 10 1 -0.000019041 -0.000004994 0.000014331 11 6 -0.000037692 0.000024856 0.000008087 12 1 0.000002473 -0.000003549 -0.000015680 13 1 0.000008864 0.000004354 0.000006969 14 6 -0.000037701 -0.000025081 0.000007844 15 1 0.000009078 -0.000004256 0.000006893 16 1 0.000002297 0.000003555 -0.000015782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095119 RMS 0.000030943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067661 RMS 0.000016159 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= -4.53D-07 DEPred=-4.27D-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 --- 0.00265 0.00280 0.01299 0.01551 0.01876 Eigenvalues --- 0.02780 0.03035 0.03608 0.04596 0.04730 Eigenvalues --- 0.05076 0.05681 0.05790 0.07900 0.08639 Eigenvalues --- 0.08742 0.09218 0.09309 0.09873 0.11806 Eigenvalues --- 0.12417 0.16000 0.16004 0.19602 0.20666 Eigenvalues --- 0.21654 0.27097 0.27428 0.28299 0.30493 Eigenvalues --- 0.31274 0.32468 0.32762 0.32848 0.32943 Eigenvalues --- 0.32970 0.33011 0.33064 0.34537 0.35495 Eigenvalues --- 0.35961 0.58159 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.32269439D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14579 -0.08980 -0.14316 0.08717 Iteration 1 RMS(Cart)= 0.00016688 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 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R2 2.52780 -0.00007 -0.00003 -0.00008 -0.00011 2.52769 R3 2.04905 0.00003 0.00008 0.00004 0.00012 2.04916 R4 2.08996 0.00006 0.00011 0.00011 0.00022 2.09018 R5 2.09925 0.00002 0.00009 -0.00003 0.00006 2.09932 R6 2.91023 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R7 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R8 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R9 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R10 2.91024 -0.00003 -0.00001 -0.00014 -0.00014 2.91010 R11 2.04905 0.00003 0.00008 0.00004 0.00012 2.04917 R12 2.09309 0.00002 0.00004 0.00002 0.00006 2.09315 R13 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R14 2.91161 -0.00005 -0.00004 -0.00012 -0.00016 2.91145 R15 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R16 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 A1 2.09101 0.00000 0.00000 -0.00001 0.00000 2.09101 A2 2.04007 0.00000 0.00000 -0.00002 -0.00002 2.04005 A3 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15212 A4 1.93877 0.00000 -0.00005 0.00000 -0.00005 1.93871 A5 1.89652 -0.00001 -0.00003 -0.00014 -0.00017 1.89635 A6 1.95121 0.00001 0.00004 0.00004 0.00008 1.95129 A7 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 A8 1.91287 -0.00001 -0.00010 -0.00002 -0.00012 1.91275 A9 1.91131 0.00001 0.00011 0.00008 0.00018 1.91149 A10 1.93875 0.00000 -0.00005 0.00000 -0.00005 1.93870 A11 1.89648 -0.00001 -0.00003 -0.00014 -0.00017 1.89631 A12 1.95131 0.00001 0.00004 0.00004 0.00008 1.95139 A13 1.85023 0.00000 0.00004 0.00004 0.00008 1.85031 A14 1.91285 -0.00001 -0.00010 -0.00002 -0.00012 1.91273 A15 1.91129 0.00001 0.00011 0.00007 0.00018 1.91147 A16 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A17 2.15209 0.00000 -0.00001 0.00003 0.00002 2.15211 A18 2.04005 0.00000 0.00000 -0.00002 -0.00002 2.04003 A19 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A20 1.90170 0.00001 0.00002 0.00002 0.00004 1.90173 A21 2.00242 -0.00001 0.00000 0.00000 0.00001 2.00243 A22 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A23 1.89688 0.00000 0.00001 0.00000 0.00000 1.89688 A24 1.91368 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A25 2.00238 -0.00001 0.00000 0.00000 0.00001 2.00239 A26 1.90172 0.00001 0.00002 0.00003 0.00004 1.90176 A27 1.89399 0.00000 -0.00001 0.00000 -0.00002 1.89397 A28 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A29 1.89689 0.00001 0.00001 0.00000 0.00001 1.89690 A30 1.84891 0.00000 0.00002 0.00001 0.00003 1.84893 D1 2.86813 0.00000 -0.00022 -0.00004 -0.00026 2.86787 D2 -1.38617 0.00000 -0.00022 -0.00008 -0.00029 -1.38647 D3 0.72529 0.00001 -0.00008 -0.00005 -0.00012 0.72516 D4 -0.27706 0.00000 -0.00063 0.00014 -0.00049 -0.27755 D5 1.75182 -0.00001 -0.00063 0.00011 -0.00052 1.75130 D6 -2.41990 0.00000 -0.00049 0.00014 -0.00035 -2.42025 D7 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D8 3.13776 -0.00001 -0.00044 0.00020 -0.00024 3.13752 D9 -3.13769 0.00001 0.00044 -0.00020 0.00025 -3.13745 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.68661 -0.00001 0.00007 0.00003 0.00010 -0.68651 D12 -2.83930 0.00000 0.00009 0.00005 0.00015 -2.83916 D13 1.43831 0.00000 0.00007 0.00003 0.00010 1.43841 D14 -2.84413 0.00000 0.00018 0.00001 0.00020 -2.84393 D15 1.28636 0.00001 0.00021 0.00003 0.00024 1.28661 D16 -0.71921 0.00000 0.00019 0.00001 0.00020 -0.71901 D17 1.41624 -0.00001 0.00013 -0.00006 0.00007 1.41631 D18 -0.73645 0.00000 0.00016 -0.00004 0.00011 -0.73634 D19 -2.74203 -0.00001 0.00013 -0.00007 0.00007 -2.74196 D20 -2.86804 0.00000 0.00022 0.00005 0.00026 -2.86778 D21 0.27720 0.00000 0.00063 -0.00014 0.00049 0.27769 D22 1.38630 0.00000 0.00022 0.00008 0.00030 1.38660 D23 -1.75164 0.00001 0.00063 -0.00010 0.00053 -1.75111 D24 -0.72517 -0.00001 0.00008 0.00006 0.00013 -0.72504 D25 2.42008 0.00000 0.00049 -0.00013 0.00036 2.42044 D26 -1.43898 0.00000 -0.00007 -0.00005 -0.00013 -1.43911 D27 2.83864 0.00000 -0.00010 -0.00008 -0.00017 2.83847 D28 0.68595 0.00001 -0.00007 -0.00006 -0.00013 0.68582 D29 0.71857 0.00000 -0.00019 -0.00003 -0.00022 0.71834 D30 -1.28699 -0.00001 -0.00021 -0.00005 -0.00027 -1.28726 D31 2.84350 0.00000 -0.00019 -0.00004 -0.00022 2.84327 D32 2.74135 0.00001 -0.00014 0.00004 -0.00009 2.74125 D33 0.73579 0.00000 -0.00016 0.00002 -0.00014 0.73565 D34 -1.41691 0.00001 -0.00013 0.00004 -0.00009 -1.41700 D35 0.00046 0.00000 0.00000 0.00002 0.00002 0.00047 D36 2.14673 0.00000 0.00000 0.00003 0.00003 2.14676 D37 -2.12288 0.00000 0.00001 0.00002 0.00003 -2.12285 D38 2.12382 0.00000 -0.00001 0.00001 0.00001 2.12383 D39 -2.01309 0.00000 -0.00001 0.00002 0.00002 -2.01307 D40 0.00048 0.00000 0.00000 0.00002 0.00002 0.00050 D41 -2.14581 0.00000 0.00000 0.00001 0.00001 -2.14580 D42 0.00047 0.00000 0.00000 0.00002 0.00002 0.00048 D43 2.01404 0.00000 0.00001 0.00001 0.00002 2.01406 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000701 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-4.675656D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3377 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0843 -DE/DX = 0.0 ! ! R4 R(2,6) 1.106 -DE/DX = 0.0001 ! ! R5 R(2,10) 1.1109 -DE/DX = 0.0 ! ! R6 R(2,14) 1.54 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5003 -DE/DX = 0.0 ! ! R8 R(3,7) 1.106 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.1109 -DE/DX = 0.0 ! ! R10 R(3,11) 1.54 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0843 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1076 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1057 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5408 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.1057 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1076 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.8061 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.8872 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.3063 -DE/DX = 0.0 ! ! A4 A(1,2,6) 111.0831 -DE/DX = 0.0 ! ! A5 A(1,2,10) 108.6624 -DE/DX = 0.0 ! ! A6 A(1,2,14) 111.796 -DE/DX = 0.0 ! ! A7 A(6,2,10) 106.0112 -DE/DX = 0.0 ! ! A8 A(6,2,14) 109.5993 -DE/DX = 0.0 ! ! A9 A(10,2,14) 109.5099 -DE/DX = 0.0 ! ! A10 A(4,3,7) 111.0821 -DE/DX = 0.0 ! ! A11 A(4,3,9) 108.6602 -DE/DX = 0.0 ! ! A12 A(4,3,11) 111.8016 -DE/DX = 0.0 ! ! A13 A(7,3,9) 106.0106 -DE/DX = 0.0 ! ! A14 A(7,3,11) 109.5983 -DE/DX = 0.0 ! ! A15 A(9,3,11) 109.5087 -DE/DX = 0.0 ! ! A16 A(1,4,3) 119.8076 -DE/DX = 0.0 ! ! A17 A(1,4,8) 123.3058 -DE/DX = 0.0 ! ! A18 A(3,4,8) 116.8863 -DE/DX = 0.0 ! ! A19 A(3,11,12) 108.5182 -DE/DX = 0.0 ! ! A20 A(3,11,13) 108.9591 -DE/DX = 0.0 ! ! A21 A(3,11,14) 114.73 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9341 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.6831 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.646 -DE/DX = 0.0 ! ! A25 A(2,14,11) 114.7278 -DE/DX = 0.0 ! ! A26 A(2,14,15) 108.9607 -DE/DX = 0.0 ! ! A27 A(2,14,16) 108.5177 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6462 -DE/DX = 0.0 ! ! A29 A(11,14,16) 108.6839 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9345 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 164.3317 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -79.4219 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 41.556 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -15.8743 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) 100.372 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) -138.6501 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0035 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 179.7803 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.7766 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.0002 -DE/DX = 0.0 ! ! D11 D(1,2,14,11) -39.3399 -DE/DX = 0.0 ! ! D12 D(1,2,14,15) -162.6802 -DE/DX = 0.0 ! ! D13 D(1,2,14,16) 82.4088 -DE/DX = 0.0 ! ! D14 D(6,2,14,11) -162.9564 -DE/DX = 0.0 ! ! D15 D(6,2,14,15) 73.7033 -DE/DX = 0.0 ! ! D16 D(6,2,14,16) -41.2077 -DE/DX = 0.0 ! ! D17 D(10,2,14,11) 81.1447 -DE/DX = 0.0 ! ! D18 D(10,2,14,15) -42.1956 -DE/DX = 0.0 ! ! D19 D(10,2,14,16) -157.1066 -DE/DX = 0.0 ! ! D20 D(7,3,4,1) -164.3268 -DE/DX = 0.0 ! ! D21 D(7,3,4,8) 15.8823 -DE/DX = 0.0 ! ! D22 D(9,3,4,1) 79.4294 -DE/DX = 0.0 ! ! D23 D(9,3,4,8) -100.3615 -DE/DX = 0.0 ! ! D24 D(11,3,4,1) -41.549 -DE/DX = 0.0 ! ! D25 D(11,3,4,8) 138.6601 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) -82.4477 -DE/DX = 0.0 ! ! D27 D(4,3,11,13) 162.6423 -DE/DX = 0.0 ! ! D28 D(4,3,11,14) 39.3019 -DE/DX = 0.0 ! ! D29 D(7,3,11,12) 41.1708 -DE/DX = 0.0 ! ! D30 D(7,3,11,13) -73.7392 -DE/DX = 0.0 ! ! D31 D(7,3,11,14) 162.9204 -DE/DX = 0.0 ! ! D32 D(9,3,11,12) 157.0677 -DE/DX = 0.0 ! ! D33 D(9,3,11,13) 42.1576 -DE/DX = 0.0 ! ! D34 D(9,3,11,14) -81.1827 -DE/DX = 0.0 ! ! D35 D(3,11,14,2) 0.0261 -DE/DX = 0.0 ! ! D36 D(3,11,14,15) 122.9988 -DE/DX = 0.0 ! ! D37 D(3,11,14,16) -121.6321 -DE/DX = 0.0 ! ! D38 D(12,11,14,2) 121.6859 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -115.3414 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0277 -DE/DX = 0.0 ! ! D41 D(13,11,14,2) -122.946 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0267 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 115.3958 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262361 0.667154 -0.249187 2 6 0 -0.091389 1.414483 0.317688 3 6 0 -0.087627 -1.414742 0.317654 4 6 0 -1.260558 -0.670501 -0.249234 5 1 0 -2.080466 1.261474 -0.640608 6 1 0 -0.105309 2.474370 0.002108 7 1 0 -0.098662 -2.474615 0.001906 8 1 0 -2.077062 -1.266991 -0.640701 9 1 0 -0.174134 -1.424046 1.425121 10 1 0 -0.177745 1.423373 1.425168 11 6 0 1.250110 -0.768705 -0.088303 12 1 0 1.518530 -1.123347 -1.102696 13 1 0 2.046466 -1.139222 0.583419 14 6 0 1.247971 0.772053 -0.088619 15 1 0 2.043605 1.145061 0.582577 16 1 0 1.514914 1.127038 -1.103284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500341 0.000000 3 C 2.456745 2.829227 0.000000 4 C 1.337656 2.456728 1.500341 0.000000 5 H 1.084308 2.213181 3.471571 2.134936 0.000000 6 H 2.160544 1.105959 3.901932 3.359760 2.405296 7 H 3.359755 3.901904 1.105961 2.160533 4.277702 8 H 2.134932 3.471557 2.213171 1.084310 2.528467 9 H 2.891481 3.048033 1.110880 2.133451 3.887591 10 H 2.133477 1.110877 3.047885 2.891438 2.813182 11 C 2.898290 2.594370 1.540035 2.517736 3.939468 12 H 3.415805 3.324141 2.163804 2.942244 4.342082 13 H 3.860643 3.341025 2.168156 3.442298 4.928809 14 C 2.517648 1.540028 2.594408 2.898185 3.409211 15 H 3.442330 2.168169 3.341396 3.860785 4.303220 16 H 2.941807 2.163792 3.323830 3.415229 3.627520 6 7 8 9 10 6 H 0.000000 7 H 4.948990 0.000000 8 H 4.277709 2.405280 0.000000 9 H 4.150585 1.770574 2.813081 0.000000 10 H 1.770577 4.150450 3.887580 2.847422 0.000000 11 C 3.516087 2.176569 3.409327 2.179082 3.022345 12 H 4.098904 2.379365 3.627996 3.057024 3.969034 13 H 4.245717 2.592876 4.303288 2.391789 3.496077 14 C 2.176575 3.516030 3.939333 3.022689 2.179091 15 H 2.592651 4.246002 4.928925 3.496936 2.392032 16 H 2.379562 4.098411 4.341388 3.969099 3.057119 11 12 13 14 15 11 C 0.000000 12 H 1.107616 0.000000 13 H 1.105747 1.766904 0.000000 14 C 1.540759 2.166587 2.177660 0.000000 15 H 2.177662 2.874286 2.284285 1.105745 0.000000 16 H 2.166598 2.250388 2.874621 1.107617 1.766908 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 0.669446 1.301050 -0.169821 2 6 0 1.414638 0.093805 0.318310 3 6 0 -1.414589 0.095130 0.318185 4 6 0 -0.668210 1.301654 -0.169911 5 1 0 1.265257 2.142189 -0.506299 6 1 0 2.474568 0.126669 0.004282 7 1 0 -2.474421 0.128929 0.003918 8 1 0 -1.263209 2.143335 -0.506476 9 1 0 -1.423808 0.108203 1.428950 10 1 0 1.423613 0.106695 1.429076 11 6 0 -0.770927 -1.213980 -0.175412 12 1 0 -1.125987 -1.414072 -1.205319 13 1 0 -1.142915 -2.052361 0.442180 14 6 0 0.769832 -1.214589 -0.175672 15 1 0 1.141369 -2.053549 0.441401 16 1 0 1.124401 -1.414462 -1.205792 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088539 4.6008561 2.5802374 ********************************************************************** 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 0.35188 -0.19887 0.43320 -0.20257 0.28113 2 1PX -0.07198 -0.15568 -0.13513 0.20375 0.20602 3 1PY -0.09510 0.07848 0.05048 -0.16654 0.01362 4 1PZ 0.02965 -0.02936 0.00070 0.09574 0.01263 5 2 C 1S 0.35647 -0.46429 0.01525 0.36648 0.07361 6 1PX -0.09267 -0.02194 -0.02410 0.11416 0.00749 7 1PY -0.00577 0.00877 0.18618 0.01407 0.27942 8 1PZ -0.03728 0.02469 -0.00128 0.08374 0.01303 9 3 C 1S 0.35646 0.46431 0.01543 0.36645 -0.07364 10 1PX 0.09267 -0.02196 0.02426 -0.11416 0.00726 11 1PY -0.00586 -0.00883 0.18617 0.01416 -0.27944 12 1PZ -0.03726 -0.02467 -0.00130 0.08372 -0.01296 13 4 C 1S 0.35188 0.19871 0.43328 -0.20260 -0.28109 14 1PX 0.07190 -0.15581 0.13510 -0.20390 0.20606 15 1PY -0.09515 -0.07836 0.05033 -0.16635 -0.01377 16 1PZ 0.02967 0.02936 0.00073 0.09572 -0.01261 17 5 H 1S 0.10934 -0.10025 0.18332 -0.11819 0.20149 18 6 H 1S 0.12784 -0.22541 -0.00171 0.21369 0.04000 19 7 H 1S 0.12784 0.22542 -0.00163 0.21367 -0.04003 20 8 H 1S 0.10934 0.10018 0.18336 -0.11821 -0.20146 21 9 H 1S 0.14653 0.19402 0.00664 0.21340 -0.04099 22 10 H 1S 0.14654 -0.19400 0.00656 0.21341 0.04099 23 11 C 1S 0.35635 0.24384 -0.38377 -0.19726 0.34952 24 1PX 0.04851 -0.14704 -0.07130 -0.14542 -0.18700 25 1PY 0.07672 0.07750 0.06887 0.15990 -0.06291 26 1PZ 0.02012 0.02737 0.00589 0.09191 -0.00549 27 12 H 1S 0.14209 0.11452 -0.17205 -0.12809 0.20122 28 13 H 1S 0.13565 0.11432 -0.18864 -0.10172 0.22131 29 14 C 1S 0.35636 -0.24369 -0.38385 -0.19729 -0.34951 30 1PX -0.04844 -0.14713 0.07131 0.14556 -0.18695 31 1PY 0.07676 -0.07740 0.06878 0.15977 0.06304 32 1PZ 0.02015 -0.02738 0.00586 0.09191 0.00559 33 15 H 1S 0.13565 -0.11425 -0.18869 -0.10176 -0.22130 34 16 H 1S 0.14210 -0.11444 -0.17207 -0.12810 -0.20122 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 0.26386 0.02186 0.01158 0.01733 0.08311 2 1PX 0.17565 0.23112 -0.07558 0.28004 0.03411 3 1PY 0.11915 0.29510 0.19263 -0.08338 0.07504 4 1PZ -0.07913 -0.13936 0.07336 0.21883 0.04501 5 2 C 1S -0.21252 0.02349 -0.01955 -0.01643 -0.03686 6 1PX -0.12808 0.33695 0.01073 -0.03931 -0.25706 7 1PY 0.06627 0.00944 -0.06076 0.39730 0.00588 8 1PZ -0.22502 -0.06055 0.30960 0.14644 0.37339 9 3 C 1S 0.21256 0.02332 -0.01936 -0.01639 0.03689 10 1PX -0.12843 -0.33682 -0.01090 0.03953 -0.25716 11 1PY -0.06607 0.00979 -0.06067 0.39727 -0.00603 12 1PZ 0.22468 -0.06078 0.30991 0.14612 -0.37333 13 4 C 1S -0.26387 0.02206 0.01137 0.01726 -0.08312 14 1PX 0.17529 -0.23096 0.07588 -0.28010 0.03457 15 1PY -0.11926 0.29540 0.19244 -0.08322 -0.07496 16 1PZ 0.07899 -0.13946 0.07347 0.21878 -0.04506 17 5 H 1S 0.27127 0.27283 0.06121 0.02872 0.09387 18 6 H 1S -0.13690 0.23889 -0.06268 -0.05727 -0.28489 19 7 H 1S 0.13712 0.23878 -0.06262 -0.05711 0.28500 20 8 H 1S -0.27112 0.27303 0.06096 0.02861 -0.09403 21 9 H 1S 0.24214 -0.02485 0.20206 0.10212 -0.25016 22 10 H 1S -0.24232 -0.02468 0.20177 0.10228 0.25026 23 11 C 1S -0.18457 -0.00164 0.00417 -0.00727 -0.05840 24 1PX 0.07741 -0.16906 0.01289 0.28515 0.00056 25 1PY 0.10953 -0.16952 -0.20862 -0.24030 0.13719 26 1PZ 0.11156 -0.10111 0.38372 -0.16288 -0.22346 27 12 H 1S -0.18221 0.12105 -0.21748 0.07193 0.10557 28 13 H 1S -0.11739 0.08626 0.25479 -0.00701 -0.20355 29 14 C 1S 0.18456 -0.00178 0.00435 -0.00723 0.05837 30 1PX 0.07750 0.16884 -0.01285 -0.28539 0.00069 31 1PY -0.10949 -0.16957 -0.20878 -0.24015 -0.13720 32 1PZ -0.11206 -0.10103 0.38355 -0.16270 0.22342 33 15 H 1S 0.11725 0.08624 0.25486 -0.00682 0.20353 34 16 H 1S 0.18250 0.12084 -0.21733 0.07184 -0.10558 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 -0.02867 -0.03644 -0.06267 0.01255 0.01289 2 1PX 0.34782 0.00360 -0.09847 0.00082 0.26340 3 1PY 0.10825 0.27836 0.28672 0.15492 0.01541 4 1PZ -0.15626 -0.08457 0.05331 -0.12735 0.08839 5 2 C 1S 0.01327 -0.09727 0.00591 0.02359 -0.00276 6 1PX -0.13183 0.43202 -0.00091 -0.02611 -0.32960 7 1PY -0.06221 -0.00569 -0.17505 -0.34461 -0.03044 8 1PZ -0.11125 0.13581 0.31432 -0.17285 0.03535 9 3 C 1S 0.01330 0.09729 0.00586 -0.02357 -0.00281 10 1PX 0.13156 0.43204 0.00070 -0.02654 0.32951 11 1PY -0.06231 0.00515 -0.17513 0.34463 -0.02995 12 1PZ -0.11144 -0.13573 0.31443 0.17276 0.03568 13 4 C 1S -0.02873 0.03642 -0.06264 -0.01260 0.01287 14 1PX -0.34767 0.00339 0.09870 0.00130 -0.26340 15 1PY 0.10852 -0.27828 0.28678 -0.15489 0.01524 16 1PZ -0.15633 0.08456 0.05328 0.12718 0.08865 17 5 H 1S 0.23088 0.17451 0.07915 0.14800 0.12176 18 6 H 1S -0.06485 0.24176 -0.06883 0.02388 -0.27712 19 7 H 1S -0.06461 -0.24173 -0.06890 -0.02329 -0.27714 20 8 H 1S 0.23081 -0.17448 0.07928 -0.14827 0.12139 21 9 H 1S -0.07757 -0.05465 0.24651 0.13165 0.02984 22 10 H 1S -0.07741 0.05464 0.24647 -0.13167 0.02965 23 11 C 1S 0.07629 0.04096 0.02846 -0.00107 -0.01846 24 1PX 0.29998 0.00500 0.10526 0.02868 -0.44144 25 1PY 0.24691 0.27688 0.20701 -0.24338 0.03260 26 1PZ 0.19547 -0.04927 -0.25158 -0.34972 -0.02848 27 12 H 1S -0.20170 0.01621 0.14487 0.29541 0.12477 28 13 H 1S -0.09555 -0.16308 -0.24671 -0.01696 0.08090 29 14 C 1S 0.07633 -0.04093 0.02847 0.00112 -0.01845 30 1PX -0.29972 0.00467 -0.10519 0.02790 0.44151 31 1PY 0.24710 -0.27676 0.20718 0.24329 0.03274 32 1PZ 0.19565 0.04918 -0.25169 0.34975 -0.02772 33 15 H 1S -0.09557 0.16300 -0.24680 0.01657 0.08104 34 16 H 1S -0.20166 -0.01628 0.14505 -0.29562 0.12404 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 -0.01651 0.00420 0.00475 -0.08014 0.05215 2 1PX -0.02378 -0.01118 0.00164 -0.07903 0.13536 3 1PY 0.25937 0.22783 0.25099 0.19631 -0.09415 4 1PZ -0.08386 0.59321 0.64115 -0.10659 -0.01804 5 2 C 1S -0.01462 -0.00831 -0.01452 -0.06337 -0.08402 6 1PX -0.01010 0.04315 0.01590 0.05892 0.19129 7 1PY -0.24043 -0.04445 0.01453 0.47981 0.04910 8 1PZ 0.20880 -0.18215 -0.00402 0.04528 0.08188 9 3 C 1S 0.01459 -0.00831 0.01451 -0.06337 0.08415 10 1PX -0.00992 -0.04318 0.01588 -0.05846 0.19143 11 1PY 0.24047 -0.04442 -0.01455 0.47985 -0.04940 12 1PZ -0.20880 -0.18217 0.00403 0.04518 -0.08200 13 4 C 1S 0.01651 0.00419 -0.00475 -0.08014 -0.05222 14 1PX -0.02397 0.01131 0.00149 0.07922 0.13549 15 1PY -0.25936 0.22783 -0.25100 0.19625 0.09411 16 1PZ 0.08382 0.59320 -0.64115 -0.10657 0.01804 17 5 H 1S 0.18528 -0.01127 -0.00541 -0.13016 -0.07464 18 6 H 1S -0.07311 0.08337 0.03463 -0.01506 -0.15981 19 7 H 1S 0.07316 0.08340 -0.03464 -0.01502 0.15981 20 8 H 1S -0.18531 -0.01127 0.00542 -0.13016 0.07465 21 9 H 1S -0.16772 -0.18436 0.11202 -0.00162 0.01465 22 10 H 1S 0.16775 -0.18434 -0.11201 -0.00163 -0.01454 23 11 C 1S -0.00986 0.05003 -0.03814 0.11925 0.14085 24 1PX 0.01338 -0.00324 0.05047 -0.10661 0.59157 25 1PY -0.24075 0.10044 -0.07816 0.34724 -0.08235 26 1PZ 0.27835 0.05949 -0.03007 0.12192 -0.03004 27 12 H 1S -0.19554 -0.04042 0.00772 0.07918 0.05657 28 13 H 1S 0.28521 -0.01134 0.01891 0.11492 0.07037 29 14 C 1S 0.00983 0.05004 0.03815 0.11917 -0.14094 30 1PX 0.01359 0.00335 0.05055 0.10714 0.59159 31 1PY 0.24076 0.10045 0.07812 0.34711 0.08166 32 1PZ -0.27834 0.05949 0.03009 0.12202 0.02981 33 15 H 1S -0.28516 -0.01139 -0.01892 0.11495 -0.07041 34 16 H 1S 0.19567 -0.04039 -0.00771 0.07910 -0.05660 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 -0.17021 -0.15860 0.07396 -0.05220 -0.11733 2 1PX -0.12866 -0.20197 0.29176 -0.03367 0.18296 3 1PY 0.31420 0.19921 -0.14515 0.05142 0.09984 4 1PZ -0.09557 -0.13982 -0.00372 -0.03643 0.03569 5 2 C 1S 0.24778 -0.01602 -0.17355 0.05483 0.03040 6 1PX -0.31417 -0.02010 0.25487 -0.20014 0.20705 7 1PY 0.08690 0.48037 0.00023 0.04205 0.00580 8 1PZ -0.27833 -0.00220 0.22551 0.12344 -0.31962 9 3 C 1S 0.24773 0.01600 0.17360 0.05477 -0.03047 10 1PX 0.31419 -0.02056 0.25501 0.20019 0.20701 11 1PY 0.08654 -0.48036 -0.00041 0.04196 -0.00597 12 1PZ -0.27823 0.00232 -0.22544 0.12381 0.31975 13 4 C 1S -0.17017 0.15861 -0.07401 -0.05217 0.11729 14 1PX 0.12884 -0.20218 0.29192 0.03368 0.18290 15 1PY 0.31400 -0.19906 0.14496 0.05132 -0.10008 16 1PZ -0.09557 0.13980 0.00372 -0.03649 -0.03564 17 5 H 1S -0.08691 0.05464 -0.13786 0.00772 -0.06889 18 6 H 1S 0.03530 0.02094 -0.04011 0.19851 -0.32304 19 7 H 1S 0.03520 -0.02093 0.04016 0.19870 0.32314 20 8 H 1S -0.08696 -0.05461 0.13784 0.00769 0.06900 21 9 H 1S 0.12122 -0.01620 0.11436 -0.18856 -0.31384 22 10 H 1S 0.12122 0.01616 -0.11443 -0.18826 0.31382 23 11 C 1S -0.09822 -0.15220 -0.24525 -0.02913 -0.03627 24 1PX 0.05640 0.06109 -0.24294 0.00049 -0.10908 25 1PY -0.18633 -0.31374 -0.23909 -0.16185 -0.06164 26 1PZ -0.13514 -0.10161 -0.15170 0.33720 0.16168 27 12 H 1S -0.09945 -0.00926 -0.09228 0.34295 0.14549 28 13 H 1S 0.04913 -0.06293 0.02729 -0.31446 -0.15283 29 14 C 1S -0.09814 0.15222 0.24523 -0.02924 0.03626 30 1PX -0.05684 0.06138 -0.24270 -0.00051 -0.10911 31 1PY -0.18624 0.31363 0.23916 -0.16210 0.06199 32 1PZ -0.13522 0.10180 0.15206 0.33686 -0.16200 33 15 H 1S 0.04915 0.06285 -0.02744 -0.31427 0.15321 34 16 H 1S -0.09944 0.00933 0.09250 0.34276 -0.14583 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 -0.13040 0.39309 -0.16252 0.20804 -0.24362 2 1PX -0.08666 -0.20465 -0.12566 -0.08658 -0.22251 3 1PY -0.09332 0.00940 -0.15063 0.15506 -0.10056 4 1PZ 0.01975 -0.00650 0.08279 -0.03315 0.03355 5 2 C 1S -0.05939 -0.23097 -0.20921 -0.09467 0.27067 6 1PX -0.24839 -0.01784 -0.00736 0.01980 0.14899 7 1PY 0.01110 -0.05744 0.02099 0.02117 0.12612 8 1PZ 0.23849 0.01990 -0.26682 -0.20328 0.03092 9 3 C 1S -0.05934 0.23090 -0.21036 0.09246 0.27066 10 1PX 0.24822 -0.01788 0.00719 0.01986 -0.14887 11 1PY 0.01092 0.05741 0.02113 -0.02081 0.12631 12 1PZ 0.23824 -0.02009 -0.26897 0.20050 0.03082 13 4 C 1S -0.13051 -0.39309 -0.16010 -0.20992 -0.24358 14 1PX 0.08647 -0.20465 0.12656 -0.08525 0.22241 15 1PY -0.09331 -0.00926 -0.14916 -0.15666 -0.10066 16 1PZ 0.01978 0.00650 0.08249 0.03403 0.03355 17 5 H 1S 0.22090 -0.20353 0.29669 -0.22550 0.35019 18 6 H 1S 0.34558 0.18179 0.05347 -0.00939 -0.27930 19 7 H 1S 0.34533 -0.18188 0.05343 0.01000 -0.27929 20 8 H 1S 0.22087 0.20357 0.29425 0.22888 0.35008 21 9 H 1S -0.21055 -0.13305 0.35731 -0.24072 -0.18343 22 10 H 1S -0.21083 0.13326 0.35463 0.24443 -0.18349 23 11 C 1S -0.08496 -0.01249 -0.12924 -0.06930 0.09929 24 1PX 0.02660 0.01263 0.06035 0.00930 -0.04595 25 1PY 0.12478 -0.17348 0.07080 0.15245 -0.06960 26 1PZ -0.18000 0.21396 0.14383 -0.31205 -0.00790 27 12 H 1S -0.08796 0.18177 0.21576 -0.19341 -0.07929 28 13 H 1S 0.26099 -0.21134 0.05962 0.31495 -0.10118 29 14 C 1S -0.08496 0.01242 -0.12989 0.06801 0.09913 30 1PX -0.02645 0.01265 -0.06039 0.00870 0.04587 31 1PY 0.12494 0.17360 0.07227 -0.15183 -0.06950 32 1PZ -0.17993 -0.21386 0.14054 0.31349 -0.00804 33 15 H 1S 0.26100 0.21141 0.06288 -0.31435 -0.10094 34 16 H 1S -0.08798 -0.18169 0.21362 0.19562 -0.07925 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S -0.15729 -0.03335 -0.01344 0.18141 2 1PX 0.37840 -0.02123 -0.12920 -0.11782 3 1PY 0.23041 -0.04773 -0.17771 0.23120 4 1PZ -0.10213 0.00953 0.05942 -0.11383 5 2 C 1S -0.05600 -0.21850 -0.07617 0.33559 6 1PX -0.25465 -0.09345 0.07605 0.11380 7 1PY 0.03711 0.10034 0.04182 0.02311 8 1PZ 0.04040 -0.02424 0.00443 0.12164 9 3 C 1S 0.05635 -0.21843 0.07615 -0.33553 10 1PX -0.25481 0.09323 0.07600 0.11379 11 1PY -0.03697 0.10025 -0.04183 -0.02322 12 1PZ -0.04035 -0.02434 -0.00439 -0.12156 13 4 C 1S 0.15733 -0.03318 0.01340 -0.18140 14 1PX 0.37816 0.02166 -0.12899 -0.11805 15 1PY -0.23068 -0.04801 0.17779 -0.23108 16 1PZ 0.10216 0.00965 -0.05943 0.11380 17 5 H 1S -0.24740 0.06068 0.19738 -0.23398 18 6 H 1S 0.24320 0.20005 -0.00378 -0.24025 19 7 H 1S -0.24349 0.19974 0.00379 0.24021 20 8 H 1S 0.24732 0.06099 -0.19730 0.23397 21 9 H 1S -0.00153 0.15660 -0.05146 0.29513 22 10 H 1S 0.00124 0.15656 0.05146 -0.29520 23 11 C 1S -0.10537 0.34454 -0.38799 -0.08175 24 1PX 0.07554 -0.21056 0.03849 -0.04313 25 1PY 0.08590 -0.10833 0.14607 0.10586 26 1PZ 0.10471 -0.04365 0.09325 0.09957 27 12 H 1S 0.18632 -0.30675 0.35064 0.12042 28 13 H 1S 0.08594 -0.30005 0.29642 0.04660 29 14 C 1S 0.10506 0.34446 0.38819 0.08182 30 1PX 0.07524 0.21052 0.03846 -0.04320 31 1PY -0.08586 -0.10844 -0.14613 -0.10583 32 1PZ -0.10471 -0.04391 -0.09336 -0.09961 33 15 H 1S -0.08570 -0.29993 -0.29659 -0.04668 34 16 H 1S -0.18604 -0.30683 -0.35083 -0.12048 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11047 2 1PX 0.04355 1.00392 3 1PY 0.04576 0.03272 1.02294 4 1PZ 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H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PX 1.07143 7 1PY 0.00000 0.98621 8 1PZ 0.00000 0.00000 1.11545 9 3 C 1S 0.00000 0.00000 0.00000 1.08169 10 1PX 0.00000 0.00000 0.00000 0.00000 1.07141 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 0.98622 12 1PZ 0.00000 1.11547 13 4 C 1S 0.00000 0.00000 1.11047 14 1PX 0.00000 0.00000 0.00000 1.00385 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02300 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 5 H 1S 0.00000 0.86557 18 6 H 1S 0.00000 0.00000 0.87131 19 7 H 1S 0.00000 0.00000 0.00000 0.87131 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86557 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 H 1S 0.85915 22 10 H 1S 0.00000 0.85915 23 11 C 1S 0.00000 0.00000 1.08719 24 1PX 0.00000 0.00000 0.00000 0.99640 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03161 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PZ 1.12820 27 12 H 1S 0.00000 0.87183 28 13 H 1S 0.00000 0.00000 0.87780 29 14 C 1S 0.00000 0.00000 0.00000 1.08719 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99634 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 1.03168 32 1PZ 0.00000 1.12818 33 15 H 1S 0.00000 0.00000 0.87780 34 16 H 1S 0.00000 0.00000 0.00000 0.87182 Gross orbital populations: 1 1 1 C 1S 1.11047 2 1PX 1.00392 3 1PY 1.02294 4 1PZ 1.01884 5 2 C 1S 1.08169 6 1PX 1.07143 7 1PY 0.98621 8 1PZ 1.11545 9 3 C 1S 1.08169 10 1PX 1.07141 11 1PY 0.98622 12 1PZ 1.11547 13 4 C 1S 1.11047 14 1PX 1.00385 15 1PY 1.02300 16 1PZ 1.01883 17 5 H 1S 0.86557 18 6 H 1S 0.87131 19 7 H 1S 0.87131 20 8 H 1S 0.86557 21 9 H 1S 0.85915 22 10 H 1S 0.85915 23 11 C 1S 1.08719 24 1PX 0.99640 25 1PY 1.03161 26 1PZ 1.12820 27 12 H 1S 0.87183 28 13 H 1S 0.87780 29 14 C 1S 1.08719 30 1PX 0.99634 31 1PY 1.03168 32 1PZ 1.12818 33 15 H 1S 0.87780 34 16 H 1S 0.87182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156161 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.254794 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254795 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156155 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865572 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871310 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.871309 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865573 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859154 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859151 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243393 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871828 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877796 0.000000 0.000000 0.000000 14 C 0.000000 4.243390 0.000000 0.000000 15 H 0.000000 0.000000 0.877797 0.000000 16 H 0.000000 0.000000 0.000000 0.871822 Mulliken charges: 1 1 C -0.156161 2 C -0.254794 3 C -0.254795 4 C -0.156155 5 H 0.134428 6 H 0.128690 7 H 0.128691 8 H 0.134427 9 H 0.140846 10 H 0.140849 11 C -0.243393 12 H 0.128172 13 H 0.122204 14 C -0.243390 15 H 0.122203 16 H 0.128178 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021733 2 C 0.014745 3 C 0.014742 4 C -0.021728 11 C 0.006983 14 C 0.006991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656824594D+02 E-N=-2.509985971522D+02 KE=-2.116451080401D+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 -0.227688 29 V 0.232736 -0.215901 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=-2.116451080401D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C6H10|AS6115|22-Feb-2018| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||Cyclohexadiene min||0,1|C,-1.2623607876,0.6671536974,-0.249187 2712|C,-0.0913893055,1.4144830808,0.3176884116|C,-0.0876274441,-1.4147 41728,0.3176539277|C,-1.2605577672,-0.6705006769,-0.2492335375|H,-2.08 04664721,1.2614740594,-0.6406081914|H,-0.1053086389,2.4743703196,0.002 10782|H,-0.0986617675,-2.4746148439,0.0019061149|H,-2.0770624646,-1.26 69905541,-0.6407014222|H,-0.1741343024,-1.4240462678,1.4251214724|H,-0 .1777452004,1.4233730263,1.4251683689|C,1.2501101545,-0.7687045783,-0. 0883029075|H,1.5185300873,-1.1233471242,-1.1026959076|H,2.0464664392,- 1.1392223133,0.5834187258|C,1.2479707721,0.7720533679,-0.0886191248|H, 2.0436050725,1.1450605832,0.5825770462|H,1.5149136247,1.127037952,-1.1 032835254||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=2.241 e-009|RMSF=3.094e-005|Dipole=0.1779319,0.0002018,0.0979116|PG=C01 [X(C 6H10)]||@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 14:24:50 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\as6115\Year 3\Y3 transition structures\1\Cyclohexadiene min.chk" ------------------ Cyclohexadiene min ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2623607876,0.6671536974,-0.2491872712 C,0,-0.0913893055,1.4144830808,0.3176884116 C,0,-0.0876274441,-1.414741728,0.3176539277 C,0,-1.2605577672,-0.6705006769,-0.2492335375 H,0,-2.0804664721,1.2614740594,-0.6406081914 H,0,-0.1053086389,2.4743703196,0.00210782 H,0,-0.0986617675,-2.4746148439,0.0019061149 H,0,-2.0770624646,-1.2669905541,-0.6407014222 H,0,-0.1741343024,-1.4240462678,1.4251214724 H,0,-0.1777452004,1.4233730263,1.4251683689 C,0,1.2501101545,-0.7687045783,-0.0883029075 H,0,1.5185300873,-1.1233471242,-1.1026959076 H,0,2.0464664392,-1.1392223133,0.5834187258 C,0,1.2479707721,0.7720533679,-0.0886191248 H,0,2.0436050725,1.1450605832,0.5825770462 H,0,1.5149136247,1.127037952,-1.1032835254 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3377 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0843 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.106 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.1109 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.54 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5003 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.106 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1109 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.54 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0843 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1076 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5408 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1076 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.8061 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 116.8872 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.3063 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 111.0831 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 108.6624 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 111.796 calculate D2E/DX2 analytically ! ! A7 A(6,2,10) 106.0112 calculate D2E/DX2 analytically ! ! A8 A(6,2,14) 109.5993 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 109.5099 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 111.0821 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 108.6602 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 111.8016 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 106.0106 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 109.5983 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 109.5087 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 119.8076 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 123.3058 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 116.8863 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 108.5182 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 108.9591 calculate D2E/DX2 analytically ! ! A21 A(3,11,14) 114.73 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 105.9341 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 108.6831 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 109.646 calculate D2E/DX2 analytically ! ! A25 A(2,14,11) 114.7278 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 108.9607 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 108.5177 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.6462 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 108.6839 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9345 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 164.3317 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -79.4219 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 41.556 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -15.8743 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) 100.372 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) -138.6501 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0035 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) 179.7803 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.7766 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 0.0002 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,11) -39.3399 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,15) -162.6802 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,16) 82.4088 calculate D2E/DX2 analytically ! ! D14 D(6,2,14,11) -162.9564 calculate D2E/DX2 analytically ! ! D15 D(6,2,14,15) 73.7033 calculate D2E/DX2 analytically ! ! D16 D(6,2,14,16) -41.2077 calculate D2E/DX2 analytically ! ! D17 D(10,2,14,11) 81.1447 calculate D2E/DX2 analytically ! ! D18 D(10,2,14,15) -42.1956 calculate D2E/DX2 analytically ! ! D19 D(10,2,14,16) -157.1066 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,1) -164.3268 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,8) 15.8823 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,1) 79.4294 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,8) -100.3615 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,1) -41.549 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,8) 138.6601 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,12) -82.4477 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,13) 162.6423 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,14) 39.3019 calculate D2E/DX2 analytically ! ! D29 D(7,3,11,12) 41.1708 calculate D2E/DX2 analytically ! ! D30 D(7,3,11,13) -73.7392 calculate D2E/DX2 analytically ! ! D31 D(7,3,11,14) 162.9204 calculate D2E/DX2 analytically ! ! D32 D(9,3,11,12) 157.0677 calculate D2E/DX2 analytically ! ! D33 D(9,3,11,13) 42.1576 calculate D2E/DX2 analytically ! ! D34 D(9,3,11,14) -81.1827 calculate D2E/DX2 analytically ! ! D35 D(3,11,14,2) 0.0261 calculate D2E/DX2 analytically ! ! D36 D(3,11,14,15) 122.9988 calculate D2E/DX2 analytically ! ! D37 D(3,11,14,16) -121.6321 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,2) 121.6859 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -115.3414 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0277 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,2) -122.946 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0267 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 115.3958 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 -1.262361 0.667154 -0.249187 2 6 0 -0.091389 1.414483 0.317688 3 6 0 -0.087627 -1.414742 0.317654 4 6 0 -1.260558 -0.670501 -0.249234 5 1 0 -2.080466 1.261474 -0.640608 6 1 0 -0.105309 2.474370 0.002108 7 1 0 -0.098662 -2.474615 0.001906 8 1 0 -2.077062 -1.266991 -0.640701 9 1 0 -0.174134 -1.424046 1.425121 10 1 0 -0.177745 1.423373 1.425168 11 6 0 1.250110 -0.768705 -0.088303 12 1 0 1.518530 -1.123347 -1.102696 13 1 0 2.046466 -1.139222 0.583419 14 6 0 1.247971 0.772053 -0.088619 15 1 0 2.043605 1.145061 0.582577 16 1 0 1.514914 1.127038 -1.103284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500341 0.000000 3 C 2.456745 2.829227 0.000000 4 C 1.337656 2.456728 1.500341 0.000000 5 H 1.084308 2.213181 3.471571 2.134936 0.000000 6 H 2.160544 1.105959 3.901932 3.359760 2.405296 7 H 3.359755 3.901904 1.105961 2.160533 4.277702 8 H 2.134932 3.471557 2.213171 1.084310 2.528467 9 H 2.891481 3.048033 1.110880 2.133451 3.887591 10 H 2.133477 1.110877 3.047885 2.891438 2.813182 11 C 2.898290 2.594370 1.540035 2.517736 3.939468 12 H 3.415805 3.324141 2.163804 2.942244 4.342082 13 H 3.860643 3.341025 2.168156 3.442298 4.928809 14 C 2.517648 1.540028 2.594408 2.898185 3.409211 15 H 3.442330 2.168169 3.341396 3.860785 4.303220 16 H 2.941807 2.163792 3.323830 3.415229 3.627520 6 7 8 9 10 6 H 0.000000 7 H 4.948990 0.000000 8 H 4.277709 2.405280 0.000000 9 H 4.150585 1.770574 2.813081 0.000000 10 H 1.770577 4.150450 3.887580 2.847422 0.000000 11 C 3.516087 2.176569 3.409327 2.179082 3.022345 12 H 4.098904 2.379365 3.627996 3.057024 3.969034 13 H 4.245717 2.592876 4.303288 2.391789 3.496077 14 C 2.176575 3.516030 3.939333 3.022689 2.179091 15 H 2.592651 4.246002 4.928925 3.496936 2.392032 16 H 2.379562 4.098411 4.341388 3.969099 3.057119 11 12 13 14 15 11 C 0.000000 12 H 1.107616 0.000000 13 H 1.105747 1.766904 0.000000 14 C 1.540759 2.166587 2.177660 0.000000 15 H 2.177662 2.874286 2.284285 1.105745 0.000000 16 H 2.166598 2.250388 2.874621 1.107617 1.766908 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 0.669446 1.301050 -0.169821 2 6 0 1.414638 0.093805 0.318310 3 6 0 -1.414589 0.095130 0.318185 4 6 0 -0.668210 1.301654 -0.169911 5 1 0 1.265257 2.142189 -0.506299 6 1 0 2.474568 0.126669 0.004282 7 1 0 -2.474421 0.128929 0.003918 8 1 0 -1.263209 2.143335 -0.506476 9 1 0 -1.423808 0.108203 1.428950 10 1 0 1.423613 0.106695 1.429076 11 6 0 -0.770927 -1.213980 -0.175412 12 1 0 -1.125987 -1.414072 -1.205319 13 1 0 -1.142915 -2.052361 0.442180 14 6 0 0.769832 -1.214589 -0.175672 15 1 0 1.141369 -2.053549 0.441401 16 1 0 1.124401 -1.414462 -1.205792 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088539 4.6008561 2.5802374 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.265069025806 2.458628603154 -0.320914951927 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.673277859127 0.177266145156 0.601518776803 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.673186333313 0.179769239071 0.601283108766 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.262733436509 2.459769769442 -0.321085924471 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 17 - 17 2.390989689332 4.048151140441 -0.956766513468 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 18 - 18 4.676255861750 0.239368825891 0.008091932703 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 H7 Shell 7 S 6 bf 19 - 19 -4.675978175429 0.243639644316 0.007404789630 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.387119797784 4.050316656611 -0.957100069920 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -2.690607438806 0.204474731051 2.700324401590 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.690238779326 0.201623745457 2.700562676310 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 C11 Shell 11 SP 6 bf 23 - 26 -1.456841713545 -2.294089725999 -0.331479729572 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -2.127807532567 -2.672208697268 -2.277722879365 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 28 - 28 -2.159796902611 -3.878400469652 0.835598323694 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 C14 Shell 14 SP 6 bf 29 - 32 1.454771441067 -2.295239934232 -0.331971712344 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 H15 Shell 15 S 6 bf 33 - 33 2.156875027479 -3.880644445682 0.834127050114 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 2.124809433516 -2.672945710712 -2.278617114813 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 146.4656824594 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\as6115\Year 3\Y3 transition structures\1\Cyclohexadiene min.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=895124. 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) = -0.178023374775E-02 A.U. after 2 cycles NFock= 1 Conv=0.28D-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 0.35188 -0.19887 0.43320 -0.20257 0.28113 2 1PX -0.07198 -0.15568 -0.13513 0.20375 0.20602 3 1PY -0.09510 0.07848 0.05048 -0.16654 0.01362 4 1PZ 0.02965 -0.02936 0.00070 0.09574 0.01263 5 2 C 1S 0.35647 -0.46429 0.01525 0.36648 0.07361 6 1PX -0.09267 -0.02194 -0.02410 0.11416 0.00749 7 1PY -0.00577 0.00877 0.18618 0.01407 0.27942 8 1PZ -0.03728 0.02469 -0.00128 0.08374 0.01303 9 3 C 1S 0.35646 0.46431 0.01543 0.36645 -0.07364 10 1PX 0.09267 -0.02196 0.02426 -0.11416 0.00726 11 1PY -0.00586 -0.00883 0.18617 0.01416 -0.27944 12 1PZ -0.03726 -0.02467 -0.00130 0.08372 -0.01296 13 4 C 1S 0.35188 0.19871 0.43328 -0.20260 -0.28109 14 1PX 0.07190 -0.15581 0.13510 -0.20390 0.20606 15 1PY -0.09515 -0.07836 0.05033 -0.16635 -0.01377 16 1PZ 0.02967 0.02936 0.00073 0.09572 -0.01261 17 5 H 1S 0.10934 -0.10025 0.18332 -0.11819 0.20149 18 6 H 1S 0.12784 -0.22541 -0.00171 0.21369 0.04000 19 7 H 1S 0.12784 0.22542 -0.00163 0.21367 -0.04003 20 8 H 1S 0.10934 0.10018 0.18336 -0.11821 -0.20146 21 9 H 1S 0.14653 0.19402 0.00664 0.21340 -0.04099 22 10 H 1S 0.14654 -0.19400 0.00656 0.21341 0.04099 23 11 C 1S 0.35635 0.24384 -0.38377 -0.19726 0.34952 24 1PX 0.04851 -0.14704 -0.07130 -0.14542 -0.18700 25 1PY 0.07672 0.07750 0.06887 0.15990 -0.06291 26 1PZ 0.02012 0.02737 0.00589 0.09191 -0.00549 27 12 H 1S 0.14209 0.11452 -0.17205 -0.12809 0.20122 28 13 H 1S 0.13565 0.11432 -0.18864 -0.10172 0.22131 29 14 C 1S 0.35636 -0.24369 -0.38385 -0.19729 -0.34951 30 1PX -0.04844 -0.14713 0.07131 0.14556 -0.18695 31 1PY 0.07676 -0.07740 0.06878 0.15977 0.06304 32 1PZ 0.02015 -0.02738 0.00586 0.09191 0.00559 33 15 H 1S 0.13565 -0.11425 -0.18869 -0.10176 -0.22130 34 16 H 1S 0.14210 -0.11444 -0.17207 -0.12810 -0.20122 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 0.26386 0.02186 0.01158 0.01733 0.08311 2 1PX 0.17565 0.23112 -0.07558 0.28004 0.03411 3 1PY 0.11915 0.29510 0.19263 -0.08338 0.07504 4 1PZ -0.07913 -0.13936 0.07336 0.21883 0.04501 5 2 C 1S -0.21252 0.02349 -0.01955 -0.01643 -0.03686 6 1PX -0.12808 0.33695 0.01073 -0.03931 -0.25706 7 1PY 0.06627 0.00944 -0.06076 0.39730 0.00588 8 1PZ -0.22502 -0.06055 0.30960 0.14644 0.37339 9 3 C 1S 0.21256 0.02332 -0.01936 -0.01639 0.03689 10 1PX -0.12843 -0.33682 -0.01090 0.03953 -0.25716 11 1PY -0.06607 0.00979 -0.06067 0.39727 -0.00603 12 1PZ 0.22468 -0.06078 0.30991 0.14612 -0.37333 13 4 C 1S -0.26387 0.02206 0.01137 0.01726 -0.08312 14 1PX 0.17529 -0.23096 0.07588 -0.28010 0.03457 15 1PY -0.11926 0.29540 0.19244 -0.08322 -0.07496 16 1PZ 0.07899 -0.13946 0.07347 0.21878 -0.04506 17 5 H 1S 0.27127 0.27283 0.06121 0.02872 0.09387 18 6 H 1S -0.13690 0.23889 -0.06268 -0.05727 -0.28489 19 7 H 1S 0.13712 0.23878 -0.06262 -0.05711 0.28500 20 8 H 1S -0.27112 0.27303 0.06096 0.02861 -0.09403 21 9 H 1S 0.24214 -0.02485 0.20206 0.10212 -0.25016 22 10 H 1S -0.24232 -0.02468 0.20177 0.10228 0.25026 23 11 C 1S -0.18457 -0.00164 0.00417 -0.00727 -0.05840 24 1PX 0.07741 -0.16906 0.01289 0.28515 0.00056 25 1PY 0.10953 -0.16952 -0.20862 -0.24030 0.13719 26 1PZ 0.11156 -0.10111 0.38372 -0.16288 -0.22346 27 12 H 1S -0.18221 0.12105 -0.21748 0.07193 0.10557 28 13 H 1S -0.11739 0.08626 0.25479 -0.00701 -0.20355 29 14 C 1S 0.18456 -0.00178 0.00435 -0.00723 0.05837 30 1PX 0.07750 0.16884 -0.01285 -0.28539 0.00069 31 1PY -0.10949 -0.16957 -0.20878 -0.24015 -0.13720 32 1PZ -0.11206 -0.10103 0.38355 -0.16270 0.22342 33 15 H 1S 0.11725 0.08624 0.25486 -0.00682 0.20353 34 16 H 1S 0.18250 0.12084 -0.21733 0.07184 -0.10558 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 -0.02867 -0.03644 -0.06267 0.01255 0.01289 2 1PX 0.34782 0.00360 -0.09847 0.00082 0.26340 3 1PY 0.10825 0.27836 0.28672 0.15492 0.01541 4 1PZ -0.15626 -0.08457 0.05331 -0.12735 0.08839 5 2 C 1S 0.01327 -0.09727 0.00591 0.02359 -0.00276 6 1PX -0.13183 0.43202 -0.00091 -0.02611 -0.32960 7 1PY -0.06221 -0.00569 -0.17505 -0.34461 -0.03044 8 1PZ -0.11125 0.13581 0.31432 -0.17285 0.03535 9 3 C 1S 0.01330 0.09729 0.00586 -0.02357 -0.00281 10 1PX 0.13156 0.43204 0.00070 -0.02654 0.32951 11 1PY -0.06231 0.00515 -0.17513 0.34463 -0.02995 12 1PZ -0.11144 -0.13573 0.31443 0.17276 0.03568 13 4 C 1S -0.02873 0.03642 -0.06264 -0.01260 0.01287 14 1PX -0.34767 0.00339 0.09870 0.00130 -0.26340 15 1PY 0.10852 -0.27828 0.28678 -0.15489 0.01524 16 1PZ -0.15633 0.08456 0.05328 0.12718 0.08865 17 5 H 1S 0.23088 0.17451 0.07915 0.14800 0.12176 18 6 H 1S -0.06485 0.24176 -0.06883 0.02388 -0.27712 19 7 H 1S -0.06461 -0.24173 -0.06890 -0.02329 -0.27714 20 8 H 1S 0.23081 -0.17448 0.07928 -0.14827 0.12139 21 9 H 1S -0.07757 -0.05465 0.24651 0.13165 0.02984 22 10 H 1S -0.07741 0.05464 0.24647 -0.13167 0.02965 23 11 C 1S 0.07629 0.04096 0.02846 -0.00107 -0.01846 24 1PX 0.29998 0.00500 0.10526 0.02868 -0.44144 25 1PY 0.24691 0.27688 0.20701 -0.24338 0.03260 26 1PZ 0.19547 -0.04927 -0.25158 -0.34972 -0.02848 27 12 H 1S -0.20170 0.01621 0.14487 0.29541 0.12477 28 13 H 1S -0.09555 -0.16308 -0.24671 -0.01696 0.08090 29 14 C 1S 0.07633 -0.04093 0.02847 0.00112 -0.01845 30 1PX -0.29972 0.00467 -0.10519 0.02790 0.44151 31 1PY 0.24710 -0.27676 0.20718 0.24329 0.03274 32 1PZ 0.19565 0.04918 -0.25169 0.34975 -0.02772 33 15 H 1S -0.09557 0.16300 -0.24680 0.01657 0.08104 34 16 H 1S -0.20166 -0.01628 0.14505 -0.29562 0.12404 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 -0.01651 0.00420 0.00475 -0.08014 0.05215 2 1PX -0.02378 -0.01118 0.00164 -0.07903 0.13536 3 1PY 0.25937 0.22783 0.25099 0.19631 -0.09415 4 1PZ -0.08386 0.59321 0.64115 -0.10659 -0.01804 5 2 C 1S -0.01462 -0.00831 -0.01452 -0.06337 -0.08402 6 1PX -0.01010 0.04315 0.01590 0.05892 0.19129 7 1PY -0.24043 -0.04445 0.01453 0.47981 0.04910 8 1PZ 0.20880 -0.18215 -0.00402 0.04528 0.08188 9 3 C 1S 0.01459 -0.00831 0.01451 -0.06337 0.08415 10 1PX -0.00992 -0.04318 0.01588 -0.05846 0.19143 11 1PY 0.24047 -0.04442 -0.01455 0.47985 -0.04940 12 1PZ -0.20880 -0.18217 0.00403 0.04518 -0.08200 13 4 C 1S 0.01651 0.00419 -0.00475 -0.08014 -0.05222 14 1PX -0.02397 0.01131 0.00149 0.07922 0.13549 15 1PY -0.25936 0.22783 -0.25100 0.19625 0.09411 16 1PZ 0.08382 0.59320 -0.64115 -0.10657 0.01804 17 5 H 1S 0.18528 -0.01127 -0.00541 -0.13016 -0.07464 18 6 H 1S -0.07311 0.08337 0.03463 -0.01506 -0.15981 19 7 H 1S 0.07316 0.08340 -0.03464 -0.01502 0.15981 20 8 H 1S -0.18531 -0.01127 0.00542 -0.13016 0.07465 21 9 H 1S -0.16772 -0.18436 0.11202 -0.00162 0.01465 22 10 H 1S 0.16775 -0.18434 -0.11201 -0.00163 -0.01454 23 11 C 1S -0.00986 0.05003 -0.03814 0.11925 0.14085 24 1PX 0.01338 -0.00324 0.05047 -0.10661 0.59157 25 1PY -0.24075 0.10044 -0.07816 0.34724 -0.08235 26 1PZ 0.27835 0.05949 -0.03007 0.12192 -0.03004 27 12 H 1S -0.19554 -0.04042 0.00772 0.07918 0.05657 28 13 H 1S 0.28521 -0.01134 0.01891 0.11492 0.07037 29 14 C 1S 0.00983 0.05004 0.03815 0.11917 -0.14094 30 1PX 0.01359 0.00335 0.05055 0.10714 0.59159 31 1PY 0.24076 0.10045 0.07812 0.34711 0.08166 32 1PZ -0.27834 0.05949 0.03009 0.12202 0.02981 33 15 H 1S -0.28516 -0.01139 -0.01892 0.11495 -0.07041 34 16 H 1S 0.19567 -0.04039 -0.00771 0.07910 -0.05660 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 -0.17021 -0.15860 0.07396 -0.05220 -0.11733 2 1PX -0.12866 -0.20197 0.29176 -0.03367 0.18296 3 1PY 0.31420 0.19921 -0.14515 0.05142 0.09984 4 1PZ -0.09557 -0.13982 -0.00372 -0.03643 0.03569 5 2 C 1S 0.24778 -0.01602 -0.17355 0.05483 0.03040 6 1PX -0.31417 -0.02010 0.25487 -0.20014 0.20705 7 1PY 0.08690 0.48037 0.00023 0.04205 0.00580 8 1PZ -0.27833 -0.00220 0.22551 0.12344 -0.31962 9 3 C 1S 0.24773 0.01600 0.17360 0.05477 -0.03047 10 1PX 0.31419 -0.02056 0.25501 0.20019 0.20701 11 1PY 0.08654 -0.48036 -0.00041 0.04196 -0.00597 12 1PZ -0.27823 0.00232 -0.22544 0.12381 0.31975 13 4 C 1S -0.17017 0.15861 -0.07401 -0.05217 0.11729 14 1PX 0.12884 -0.20218 0.29192 0.03368 0.18290 15 1PY 0.31400 -0.19906 0.14496 0.05132 -0.10008 16 1PZ -0.09557 0.13980 0.00372 -0.03649 -0.03564 17 5 H 1S -0.08691 0.05464 -0.13786 0.00772 -0.06889 18 6 H 1S 0.03530 0.02094 -0.04011 0.19851 -0.32304 19 7 H 1S 0.03520 -0.02093 0.04016 0.19870 0.32314 20 8 H 1S -0.08696 -0.05461 0.13784 0.00769 0.06900 21 9 H 1S 0.12122 -0.01620 0.11436 -0.18856 -0.31384 22 10 H 1S 0.12122 0.01616 -0.11443 -0.18826 0.31382 23 11 C 1S -0.09822 -0.15220 -0.24525 -0.02913 -0.03627 24 1PX 0.05640 0.06109 -0.24294 0.00049 -0.10908 25 1PY -0.18633 -0.31374 -0.23909 -0.16185 -0.06164 26 1PZ -0.13514 -0.10161 -0.15170 0.33720 0.16168 27 12 H 1S -0.09945 -0.00926 -0.09228 0.34295 0.14549 28 13 H 1S 0.04913 -0.06293 0.02729 -0.31446 -0.15283 29 14 C 1S -0.09814 0.15222 0.24523 -0.02924 0.03626 30 1PX -0.05684 0.06138 -0.24270 -0.00051 -0.10911 31 1PY -0.18624 0.31363 0.23916 -0.16210 0.06199 32 1PZ -0.13522 0.10180 0.15206 0.33686 -0.16200 33 15 H 1S 0.04915 0.06285 -0.02744 -0.31427 0.15321 34 16 H 1S -0.09944 0.00933 0.09250 0.34276 -0.14583 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 -0.13040 0.39309 -0.16252 0.20804 -0.24362 2 1PX -0.08666 -0.20465 -0.12566 -0.08658 -0.22251 3 1PY -0.09332 0.00940 -0.15063 0.15506 -0.10056 4 1PZ 0.01975 -0.00650 0.08279 -0.03315 0.03355 5 2 C 1S -0.05939 -0.23097 -0.20921 -0.09467 0.27067 6 1PX -0.24839 -0.01784 -0.00736 0.01980 0.14899 7 1PY 0.01110 -0.05744 0.02099 0.02117 0.12612 8 1PZ 0.23849 0.01990 -0.26682 -0.20328 0.03092 9 3 C 1S -0.05934 0.23090 -0.21036 0.09246 0.27066 10 1PX 0.24822 -0.01788 0.00719 0.01986 -0.14887 11 1PY 0.01092 0.05741 0.02113 -0.02081 0.12631 12 1PZ 0.23824 -0.02009 -0.26897 0.20050 0.03082 13 4 C 1S -0.13051 -0.39309 -0.16010 -0.20992 -0.24358 14 1PX 0.08647 -0.20465 0.12656 -0.08525 0.22241 15 1PY -0.09331 -0.00926 -0.14916 -0.15666 -0.10066 16 1PZ 0.01978 0.00650 0.08249 0.03403 0.03355 17 5 H 1S 0.22090 -0.20353 0.29669 -0.22550 0.35019 18 6 H 1S 0.34558 0.18179 0.05347 -0.00939 -0.27930 19 7 H 1S 0.34533 -0.18188 0.05343 0.01000 -0.27929 20 8 H 1S 0.22087 0.20357 0.29425 0.22888 0.35008 21 9 H 1S -0.21055 -0.13305 0.35731 -0.24072 -0.18343 22 10 H 1S -0.21083 0.13326 0.35463 0.24443 -0.18349 23 11 C 1S -0.08496 -0.01249 -0.12924 -0.06930 0.09929 24 1PX 0.02660 0.01263 0.06035 0.00930 -0.04595 25 1PY 0.12478 -0.17348 0.07080 0.15245 -0.06960 26 1PZ -0.18000 0.21396 0.14383 -0.31205 -0.00790 27 12 H 1S -0.08796 0.18177 0.21576 -0.19341 -0.07929 28 13 H 1S 0.26099 -0.21134 0.05962 0.31495 -0.10118 29 14 C 1S -0.08496 0.01242 -0.12989 0.06801 0.09913 30 1PX -0.02645 0.01265 -0.06039 0.00870 0.04587 31 1PY 0.12494 0.17360 0.07227 -0.15183 -0.06950 32 1PZ -0.17993 -0.21386 0.14054 0.31349 -0.00804 33 15 H 1S 0.26100 0.21141 0.06288 -0.31435 -0.10094 34 16 H 1S -0.08798 -0.18169 0.21362 0.19562 -0.07925 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S -0.15729 -0.03335 -0.01344 0.18141 2 1PX 0.37840 -0.02123 -0.12920 -0.11782 3 1PY 0.23041 -0.04773 -0.17771 0.23120 4 1PZ -0.10213 0.00953 0.05942 -0.11383 5 2 C 1S -0.05600 -0.21850 -0.07617 0.33559 6 1PX -0.25465 -0.09345 0.07605 0.11380 7 1PY 0.03711 0.10034 0.04182 0.02311 8 1PZ 0.04040 -0.02424 0.00443 0.12164 9 3 C 1S 0.05635 -0.21843 0.07615 -0.33553 10 1PX -0.25481 0.09323 0.07600 0.11379 11 1PY -0.03697 0.10025 -0.04183 -0.02322 12 1PZ -0.04035 -0.02434 -0.00439 -0.12156 13 4 C 1S 0.15733 -0.03318 0.01340 -0.18140 14 1PX 0.37816 0.02166 -0.12899 -0.11805 15 1PY -0.23068 -0.04801 0.17779 -0.23108 16 1PZ 0.10216 0.00965 -0.05943 0.11380 17 5 H 1S -0.24740 0.06068 0.19738 -0.23398 18 6 H 1S 0.24320 0.20005 -0.00378 -0.24025 19 7 H 1S -0.24349 0.19974 0.00379 0.24021 20 8 H 1S 0.24732 0.06099 -0.19730 0.23397 21 9 H 1S -0.00153 0.15660 -0.05146 0.29513 22 10 H 1S 0.00124 0.15656 0.05146 -0.29520 23 11 C 1S -0.10537 0.34454 -0.38799 -0.08175 24 1PX 0.07554 -0.21056 0.03849 -0.04313 25 1PY 0.08590 -0.10833 0.14607 0.10586 26 1PZ 0.10471 -0.04365 0.09325 0.09957 27 12 H 1S 0.18632 -0.30675 0.35064 0.12042 28 13 H 1S 0.08594 -0.30005 0.29642 0.04660 29 14 C 1S 0.10506 0.34446 0.38819 0.08182 30 1PX 0.07524 0.21052 0.03846 -0.04320 31 1PY -0.08586 -0.10844 -0.14613 -0.10583 32 1PZ -0.10471 -0.04391 -0.09336 -0.09961 33 15 H 1S -0.08570 -0.29993 -0.29659 -0.04668 34 16 H 1S -0.18604 -0.30683 -0.35083 -0.12048 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11047 2 1PX 0.04355 1.00392 3 1PY 0.04576 0.03272 1.02294 4 1PZ -0.01435 -0.01149 -0.00458 1.01884 5 2 C 1S 0.22991 0.20306 -0.35834 0.13321 1.08169 6 1PX -0.24838 -0.11670 0.32199 -0.12531 0.04106 7 1PY 0.37794 0.31538 -0.41292 0.23325 -0.00491 8 1PZ -0.16561 -0.13465 0.24945 0.05278 0.02502 9 3 C 1S -0.00181 0.00741 0.00461 -0.01142 -0.02937 10 1PX -0.01015 0.01832 -0.01266 -0.00677 -0.02117 11 1PY -0.00054 0.02201 0.00502 -0.01795 0.00266 12 1PZ -0.00515 -0.00481 -0.02456 -0.05536 0.01226 13 4 C 1S 0.32315 -0.50974 -0.00789 0.00508 -0.00181 14 1PX 0.50973 -0.60684 0.00383 -0.00280 -0.00741 15 1PY -0.00835 -0.00309 0.24337 0.28811 0.00462 16 1PZ 0.00516 0.00287 0.28809 0.86012 -0.01142 17 5 H 1S 0.57468 0.43754 0.61849 -0.24774 -0.01888 18 6 H 1S -0.00724 0.00196 0.00106 -0.01395 0.51152 19 7 H 1S 0.03708 -0.04660 0.01254 0.03482 0.01014 20 8 H 1S -0.01880 0.02015 0.00330 -0.00429 0.04484 21 9 H 1S 0.00114 -0.00494 -0.03779 -0.10153 0.00348 22 10 H 1S 0.00336 -0.00173 0.01643 0.03729 0.50143 23 11 C 1S -0.02028 0.00323 0.02850 0.02946 -0.00054 24 1PX -0.01353 -0.01648 0.00883 -0.03435 -0.00423 25 1PY -0.01404 0.01084 0.02867 0.06098 -0.00697 26 1PZ -0.00570 0.00519 0.01156 0.02084 -0.00335 27 12 H 1S 0.00354 0.00110 -0.00624 -0.00642 0.01979 28 13 H 1S 0.00627 -0.00188 -0.00820 -0.01382 0.01893 29 14 C 1S 0.00013 0.00307 0.00373 0.00259 0.19918 30 1PX 0.00203 0.00738 0.00883 -0.00273 0.15657 31 1PY -0.00616 -0.01056 0.00683 -0.02782 0.38526 32 1PZ 0.00737 0.00777 -0.00026 -0.00139 0.14138 33 15 H 1S 0.03573 0.02680 -0.04316 0.01996 -0.00896 34 16 H 1S 0.00026 -0.00010 0.00385 0.01051 0.00069 6 7 8 9 10 6 1PX 1.07143 7 1PY 0.00383 0.98621 8 1PZ -0.04292 -0.00279 1.11545 9 3 C 1S 0.02117 0.00264 0.01226 1.08169 10 1PX 0.01070 0.00006 0.01696 -0.04107 1.07141 11 1PY -0.00012 -0.05052 -0.00204 -0.00487 -0.00390 12 1PZ -0.01696 -0.00201 -0.01505 0.02501 0.04290 13 4 C 1S 0.01015 -0.00054 -0.00515 0.22992 0.24876 14 1PX 0.01830 -0.02202 0.00480 -0.20341 -0.11733 15 1PY 0.01265 0.00502 -0.02456 -0.35815 -0.32231 16 1PZ 0.00677 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1PZ -0.00281 1.11547 13 4 C 1S 0.37769 -0.16561 1.11047 14 1PX -0.31566 0.13488 -0.04350 1.00385 15 1PY -0.41229 0.24932 0.04580 -0.03270 1.02300 16 1PZ 0.23310 0.05279 -0.01436 0.01149 -0.00460 17 5 H 1S 0.06668 -0.02622 -0.01880 -0.02015 0.00331 18 6 H 1S -0.00097 -0.00292 0.03708 0.04661 0.01250 19 7 H 1S 0.02569 -0.27159 -0.00724 -0.00195 0.00106 20 8 H 1S -0.02380 0.01790 0.57468 -0.43694 0.61889 21 9 H 1S 0.00087 0.84196 0.00336 0.00174 0.01643 22 10 H 1S 0.00100 0.00666 0.00113 0.00492 -0.03779 23 11 C 1S -0.36139 -0.14437 0.00014 -0.00307 0.00373 24 1PX 0.26606 0.10254 -0.00204 0.00738 -0.00883 25 1PY -0.51683 -0.23129 -0.00616 0.01056 0.00684 26 1PZ -0.23037 -0.01701 0.00737 -0.00777 -0.00026 27 12 H 1S 0.00513 0.00738 0.00027 0.00008 0.00383 28 13 H 1S 0.00104 0.00196 0.03573 -0.02684 -0.04313 29 14 C 1S -0.00219 -0.00861 -0.02028 -0.00320 0.02852 30 1PX -0.02055 -0.00405 0.01353 -0.01651 -0.00880 31 1PY 0.00908 -0.00309 -0.01405 -0.01081 0.02868 32 1PZ 0.00409 -0.00144 -0.00571 -0.00518 0.01158 33 15 H 1S -0.03117 -0.01248 0.00628 0.00187 -0.00821 34 16 H 1S -0.03125 -0.00800 0.00354 -0.00110 -0.00624 16 17 18 19 20 16 1PZ 1.01883 17 5 H 1S -0.00429 0.86557 18 6 H 1S 0.03481 -0.01609 0.87131 19 7 H 1S -0.01395 -0.01149 0.00441 0.87131 20 8 H 1S -0.24780 -0.01336 -0.01149 -0.01609 0.86557 21 9 H 1S 0.03730 0.00243 -0.00153 0.01888 0.02894 22 10 H 1S -0.10152 0.02895 0.01888 -0.00153 0.00243 23 11 C 1S 0.00259 0.00834 0.03545 -0.01077 0.02591 24 1PX 0.00271 0.00372 0.05782 -0.00514 -0.01893 25 1PY -0.02782 0.00451 0.00789 -0.01094 0.04539 26 1PZ -0.00140 0.00274 0.00441 -0.00138 0.01613 27 12 H 1S 0.01053 0.00265 -0.00589 -0.01530 0.00305 28 13 H 1S 0.01994 0.00729 -0.00552 0.00849 -0.00913 29 14 C 1S 0.02947 0.02591 -0.01077 0.03544 0.00835 30 1PX 0.03442 0.01897 0.00513 -0.05780 -0.00372 31 1PY 0.06095 0.04536 -0.01094 0.00793 0.00451 32 1PZ 0.02085 0.01615 -0.00139 0.00443 0.00275 33 15 H 1S -0.01383 -0.00913 0.00847 -0.00553 0.00729 34 16 H 1S -0.00641 0.00306 -0.01529 -0.00588 0.00265 21 22 23 24 25 21 9 H 1S 0.85915 22 10 H 1S 0.02292 0.85915 23 11 C 1S 0.00243 -0.00613 1.08719 24 1PX 0.00125 0.00551 -0.02006 0.99640 25 1PY 0.00141 -0.01069 -0.03533 0.02851 1.03161 26 1PZ -0.00914 -0.00307 -0.01238 0.01256 -0.03482 27 12 H 1S 0.05903 0.00222 0.50541 -0.25550 -0.12652 28 13 H 1S -0.01782 0.00427 0.50941 -0.26733 -0.62729 29 14 C 1S -0.00611 0.00244 0.20388 0.44197 0.03401 30 1PX -0.00555 -0.00126 -0.44194 -0.74197 -0.02754 31 1PY -0.01069 0.00141 0.03435 0.02819 0.09331 32 1PZ -0.00308 -0.00914 0.01659 0.01610 0.01108 33 15 H 1S 0.00427 -0.01780 -0.00770 -0.00789 -0.00522 34 16 H 1S 0.00222 0.05905 -0.00657 -0.00445 -0.00798 26 27 28 29 30 26 1PZ 1.12820 27 12 H 1S -0.79918 0.87183 28 13 H 1S 0.50106 0.01494 0.87780 29 14 C 1S 0.01644 -0.00658 -0.00769 1.08719 30 1PX -0.01581 0.00445 0.00789 0.02003 0.99634 31 1PY 0.01109 -0.00799 -0.00522 -0.03535 -0.02848 32 1PZ 0.06651 0.00297 -0.00928 -0.01240 -0.01256 33 15 H 1S -0.00928 0.03839 -0.02390 0.50942 0.26700 34 16 H 1S 0.00298 -0.02358 0.03843 0.50541 0.25514 31 32 33 34 31 1PY 1.03168 32 1PZ -0.03484 1.12818 33 15 H 1S -0.62773 0.50067 0.87780 34 16 H 1S -0.12634 -0.79933 0.01494 0.87182 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11047 2 1PX 0.00000 1.00392 3 1PY 0.00000 0.00000 1.02294 4 1PZ 0.00000 0.00000 0.00000 1.01884 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08169 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PX 1.07143 7 1PY 0.00000 0.98621 8 1PZ 0.00000 0.00000 1.11545 9 3 C 1S 0.00000 0.00000 0.00000 1.08169 10 1PX 0.00000 0.00000 0.00000 0.00000 1.07141 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 0.98622 12 1PZ 0.00000 1.11547 13 4 C 1S 0.00000 0.00000 1.11047 14 1PX 0.00000 0.00000 0.00000 1.00385 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02300 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 5 H 1S 0.00000 0.86557 18 6 H 1S 0.00000 0.00000 0.87131 19 7 H 1S 0.00000 0.00000 0.00000 0.87131 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86557 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 H 1S 0.85915 22 10 H 1S 0.00000 0.85915 23 11 C 1S 0.00000 0.00000 1.08719 24 1PX 0.00000 0.00000 0.00000 0.99640 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03161 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PZ 1.12820 27 12 H 1S 0.00000 0.87183 28 13 H 1S 0.00000 0.00000 0.87780 29 14 C 1S 0.00000 0.00000 0.00000 1.08719 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99634 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 1.03168 32 1PZ 0.00000 1.12818 33 15 H 1S 0.00000 0.00000 0.87780 34 16 H 1S 0.00000 0.00000 0.00000 0.87182 Gross orbital populations: 1 1 1 C 1S 1.11047 2 1PX 1.00392 3 1PY 1.02294 4 1PZ 1.01884 5 2 C 1S 1.08169 6 1PX 1.07143 7 1PY 0.98621 8 1PZ 1.11545 9 3 C 1S 1.08169 10 1PX 1.07141 11 1PY 0.98622 12 1PZ 1.11547 13 4 C 1S 1.11047 14 1PX 1.00385 15 1PY 1.02300 16 1PZ 1.01883 17 5 H 1S 0.86557 18 6 H 1S 0.87131 19 7 H 1S 0.87131 20 8 H 1S 0.86557 21 9 H 1S 0.85915 22 10 H 1S 0.85915 23 11 C 1S 1.08719 24 1PX 0.99640 25 1PY 1.03161 26 1PZ 1.12820 27 12 H 1S 0.87183 28 13 H 1S 0.87780 29 14 C 1S 1.08719 30 1PX 0.99634 31 1PY 1.03168 32 1PZ 1.12818 33 15 H 1S 0.87780 34 16 H 1S 0.87182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156161 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.254794 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254795 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156155 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865572 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871310 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.871309 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865573 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859154 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859151 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243393 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871828 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877796 0.000000 0.000000 0.000000 14 C 0.000000 4.243390 0.000000 0.000000 15 H 0.000000 0.000000 0.877797 0.000000 16 H 0.000000 0.000000 0.000000 0.871822 Mulliken charges: 1 1 C -0.156161 2 C -0.254794 3 C -0.254795 4 C -0.156155 5 H 0.134428 6 H 0.128690 7 H 0.128691 8 H 0.134427 9 H 0.140846 10 H 0.140849 11 C -0.243393 12 H 0.128172 13 H 0.122204 14 C -0.243390 15 H 0.122203 16 H 0.128178 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021733 2 C 0.014745 3 C 0.014742 4 C -0.021728 11 C 0.006983 14 C 0.006991 APT charges: 1 1 C -0.143346 2 C -0.271746 3 C -0.271757 4 C -0.143327 5 H 0.146465 6 H 0.129018 7 H 0.129019 8 H 0.146463 9 H 0.129667 10 H 0.129669 11 C -0.218683 12 H 0.116735 13 H 0.111869 14 C -0.218682 15 H 0.111874 16 H 0.116736 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003120 2 C -0.013059 3 C -0.013071 4 C 0.003135 11 C 0.009920 14 C 0.009927 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656824594D+02 E-N=-2.509985971511D+02 KE=-2.116451080416D+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 -0.227688 29 V 0.232736 -0.215901 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=-2.116451080416D+01 Exact polarizability: 57.668 -0.009 38.400 0.000 -2.597 29.442 Approx polarizability: 41.070 -0.007 25.545 0.000 -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 --- -43.2573 -2.4472 -0.8510 -0.0043 0.2556 0.6495 Low frequencies --- 3.2148 170.1312 366.9300 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6166335 2.1082880 5.5104643 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 -- -43.2564 170.1312 366.9300 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 0.02 0.00 0.04 0.00 -0.03 -0.08 0.00 0.07 0.19 2 6 -0.02 -0.02 0.06 -0.08 0.00 0.13 0.04 0.01 -0.03 3 6 -0.02 0.02 -0.06 0.08 0.00 0.13 0.04 -0.01 0.03 4 6 0.02 0.00 -0.04 0.00 -0.03 -0.08 0.00 -0.07 -0.19 5 1 0.04 0.00 0.08 0.03 -0.11 -0.23 -0.01 0.18 0.45 6 1 0.01 0.00 0.18 0.00 0.00 0.41 -0.04 0.01 -0.31 7 1 0.01 0.00 -0.18 0.00 0.00 0.41 -0.04 -0.01 0.31 8 1 0.04 0.00 -0.08 -0.03 -0.11 -0.23 -0.01 -0.18 -0.45 9 1 -0.15 0.11 -0.06 0.38 -0.01 0.13 0.33 0.09 0.04 10 1 -0.15 -0.11 0.06 -0.38 -0.01 0.13 0.33 -0.09 -0.04 11 6 0.00 -0.05 0.14 0.00 0.03 -0.06 -0.05 -0.02 0.00 12 1 -0.16 -0.33 0.25 -0.02 0.19 -0.08 -0.07 0.00 0.00 13 1 0.17 0.08 0.41 -0.02 -0.04 -0.17 -0.05 -0.03 -0.01 14 6 0.00 0.05 -0.14 0.00 0.03 -0.06 -0.05 0.02 0.00 15 1 0.17 -0.08 -0.41 0.02 -0.04 -0.17 -0.05 0.03 0.01 16 1 -0.16 0.33 -0.25 0.02 0.19 -0.08 -0.07 0.00 0.00 4 5 6 A A A Frequencies -- 451.6905 507.7570 680.6427 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 0.00 -0.16 -0.01 0.18 0.14 -0.10 -0.07 -0.12 -0.01 2 6 0.20 0.01 0.06 0.03 0.15 0.03 0.06 -0.01 0.09 3 6 -0.20 0.01 0.06 0.03 -0.15 -0.03 0.06 0.01 -0.09 4 6 0.00 -0.16 -0.01 0.18 -0.14 0.10 -0.07 0.12 0.01 5 1 -0.09 -0.18 -0.26 0.06 0.16 -0.20 -0.01 -0.22 -0.20 6 1 0.15 0.02 -0.10 0.05 -0.11 0.05 -0.02 0.00 -0.25 7 1 -0.15 0.02 -0.10 0.05 0.11 -0.05 -0.02 0.00 0.25 8 1 0.09 -0.18 -0.26 0.06 -0.16 0.20 -0.01 0.22 0.20 9 1 -0.38 0.02 0.05 0.01 -0.27 -0.03 0.43 -0.07 -0.06 10 1 0.38 0.01 0.05 0.01 0.27 0.03 0.43 0.07 0.06 11 6 -0.02 0.14 0.00 -0.20 -0.19 -0.06 -0.02 -0.05 -0.06 12 1 0.07 0.28 -0.07 -0.18 -0.27 -0.05 -0.03 -0.30 0.01 13 1 0.02 0.01 -0.17 -0.12 -0.22 -0.06 0.00 0.07 0.14 14 6 0.02 0.14 0.00 -0.20 0.19 0.06 -0.02 0.05 0.06 15 1 -0.02 0.01 -0.17 -0.12 0.22 0.06 0.00 -0.07 -0.14 16 1 -0.07 0.28 -0.07 -0.18 0.27 0.05 -0.03 0.30 -0.01 7 8 9 A A A Frequencies -- 746.6216 776.8240 910.6714 Red. masses -- 1.2397 1.2224 1.9673 Frc consts -- 0.4072 0.4346 0.9613 IR Inten -- 45.3559 43.5990 1.2585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.00 0.04 0.06 0.01 0.06 0.05 2 6 0.05 0.01 -0.01 -0.04 0.01 0.02 0.12 0.04 -0.06 3 6 -0.05 0.01 -0.01 0.04 0.01 0.02 -0.12 0.04 -0.06 4 6 0.00 -0.04 0.01 0.00 0.04 0.06 -0.01 0.06 0.05 5 1 -0.04 0.02 0.06 0.02 -0.22 -0.56 -0.08 -0.01 -0.29 6 1 0.11 0.05 0.24 -0.09 0.04 -0.18 0.20 0.15 0.33 7 1 -0.11 0.05 0.24 0.09 0.04 -0.18 -0.20 0.15 0.33 8 1 0.04 0.02 0.06 -0.02 -0.22 -0.56 0.08 -0.01 -0.29 9 1 0.19 -0.07 0.00 -0.16 -0.12 0.01 0.26 -0.05 -0.03 10 1 -0.19 -0.07 0.00 0.16 -0.12 0.01 -0.26 -0.05 -0.03 11 6 -0.02 0.04 -0.06 0.01 -0.02 -0.04 -0.08 -0.10 0.03 12 1 -0.22 -0.34 0.11 -0.10 -0.13 0.04 0.15 0.00 -0.07 13 1 0.23 0.19 0.33 0.07 0.04 0.10 -0.27 -0.09 -0.13 14 6 0.02 0.04 -0.06 -0.01 -0.02 -0.04 0.08 -0.10 0.03 15 1 -0.23 0.19 0.33 -0.07 0.04 0.10 0.27 -0.09 -0.13 16 1 0.22 -0.34 0.11 0.10 -0.13 0.04 -0.15 0.00 -0.07 10 11 12 A A A Frequencies -- 913.0247 939.2883 987.4066 Red. masses -- 2.0300 1.4094 2.3337 Frc consts -- 0.9970 0.7326 1.3406 IR Inten -- 0.4967 0.1220 8.2434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.09 0.06 -0.03 -0.07 -0.09 0.01 -0.02 0.07 2 6 0.12 0.01 -0.03 0.04 -0.01 -0.02 -0.03 -0.07 -0.12 3 6 0.12 -0.01 0.03 0.04 0.01 0.02 0.03 -0.07 -0.12 4 6 -0.06 0.09 -0.06 -0.03 0.07 0.09 -0.01 -0.02 0.07 5 1 -0.04 -0.12 -0.04 -0.02 0.20 0.60 0.01 -0.14 -0.21 6 1 0.19 0.10 0.31 0.07 -0.06 0.10 0.04 -0.29 0.15 7 1 0.19 -0.10 -0.31 0.07 0.06 -0.10 -0.04 -0.29 0.15 8 1 -0.04 0.12 0.04 -0.02 -0.20 -0.60 -0.01 -0.14 -0.21 9 1 -0.18 0.19 0.00 -0.08 -0.18 0.01 0.31 -0.11 -0.08 10 1 -0.18 -0.19 0.00 -0.08 0.18 -0.01 -0.31 -0.11 -0.08 11 6 -0.05 -0.10 0.07 -0.01 -0.01 -0.04 0.12 0.12 0.07 12 1 -0.06 0.24 -0.02 -0.03 -0.13 0.01 0.37 0.03 -0.04 13 1 -0.10 -0.28 -0.26 -0.01 0.05 0.06 -0.01 0.11 0.00 14 6 -0.05 0.10 -0.07 -0.01 0.01 0.04 -0.12 0.12 0.07 15 1 -0.10 0.28 0.26 -0.01 -0.05 -0.06 0.01 0.11 0.00 16 1 -0.06 -0.24 0.02 -0.03 0.13 -0.01 -0.37 0.03 -0.04 13 14 15 A A A Frequencies -- 989.4738 1048.8270 1075.1928 Red. masses -- 1.9427 1.9614 2.1215 Frc consts -- 1.1206 1.2712 1.4450 IR Inten -- 17.0371 2.9783 1.2714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.02 0.04 0.14 -0.04 -0.01 -0.02 0.11 2 6 0.13 0.02 0.01 0.10 -0.08 0.04 -0.01 -0.03 -0.14 3 6 0.13 -0.02 -0.01 -0.10 -0.08 0.04 -0.01 0.03 0.14 4 6 -0.05 -0.08 -0.02 -0.04 0.14 -0.04 -0.01 0.02 -0.11 5 1 -0.30 0.16 -0.21 0.21 0.01 -0.03 0.13 -0.21 -0.14 6 1 0.15 0.02 0.22 0.12 -0.48 0.11 0.07 -0.22 0.15 7 1 0.15 -0.02 -0.22 -0.12 -0.48 0.11 0.07 0.22 -0.15 8 1 -0.30 -0.16 0.21 -0.21 0.01 -0.03 0.13 0.21 0.14 9 1 -0.10 -0.03 -0.01 -0.08 0.09 0.02 -0.27 -0.23 0.09 10 1 -0.10 0.03 0.01 0.08 0.09 0.02 -0.27 0.23 -0.09 11 6 -0.03 0.11 -0.04 0.04 -0.02 -0.01 0.01 -0.04 -0.12 12 1 -0.14 -0.08 0.04 -0.10 0.00 0.03 -0.04 -0.30 -0.01 13 1 -0.21 0.32 0.19 0.31 -0.18 -0.05 0.23 0.02 0.10 14 6 -0.03 -0.11 0.04 -0.04 -0.02 -0.01 0.01 0.04 0.12 15 1 -0.21 -0.32 -0.19 -0.31 -0.18 -0.05 0.23 -0.02 -0.10 16 1 -0.14 0.08 -0.04 0.10 0.00 0.03 -0.04 0.30 0.01 16 17 18 A A A Frequencies -- 1117.7041 1143.1412 1157.8394 Red. masses -- 1.2246 1.1532 1.1816 Frc consts -- 0.9013 0.8879 0.9333 IR Inten -- 2.8576 1.3962 0.2469 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.05 -0.02 0.01 0.02 -0.01 0.02 0.00 2 6 -0.02 0.05 -0.02 0.01 -0.02 0.04 0.00 -0.04 -0.03 3 6 0.02 0.05 -0.02 0.01 0.02 -0.04 0.00 0.04 0.03 4 6 0.00 -0.04 0.05 -0.02 -0.01 -0.02 -0.01 -0.02 0.00 5 1 -0.25 0.07 -0.10 -0.12 0.05 -0.04 -0.08 0.05 -0.03 6 1 0.00 -0.31 0.01 0.01 -0.50 0.01 0.01 -0.18 0.01 7 1 0.00 -0.31 0.01 0.02 0.50 -0.01 0.01 0.18 -0.01 8 1 0.25 0.07 -0.10 -0.12 -0.05 0.04 -0.08 -0.05 0.03 9 1 0.06 0.52 -0.01 0.07 -0.41 -0.03 -0.01 0.06 0.02 10 1 -0.05 0.52 -0.01 0.07 0.41 0.03 -0.01 -0.06 -0.02 11 6 0.02 -0.03 -0.03 0.01 0.00 0.06 0.01 -0.06 0.04 12 1 -0.17 0.09 0.01 -0.04 0.18 0.03 0.49 -0.20 -0.10 13 1 0.00 0.00 0.00 0.08 -0.10 -0.07 -0.38 0.11 0.01 14 6 -0.02 -0.03 -0.03 0.01 0.00 -0.06 0.01 0.06 -0.04 15 1 0.00 0.00 0.00 0.08 0.10 0.07 -0.38 -0.11 -0.01 16 1 0.17 0.09 0.01 -0.04 -0.18 -0.03 0.49 0.20 0.10 19 20 21 A A A Frequencies -- 1164.2747 1173.3468 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 -0.01 -0.01 0.02 0.00 0.00 0.02 -0.01 0.03 -0.04 2 6 -0.02 -0.02 -0.06 -0.02 -0.04 -0.02 0.01 -0.08 0.01 3 6 0.02 -0.02 -0.06 0.02 -0.04 -0.02 0.01 0.08 -0.01 4 6 0.01 -0.01 0.02 0.00 0.00 0.02 -0.01 -0.03 0.04 5 1 0.03 -0.06 -0.04 0.47 -0.32 0.06 -0.29 0.21 -0.05 6 1 0.00 0.27 0.02 0.01 -0.03 0.04 0.01 -0.24 0.00 7 1 0.00 0.27 0.02 -0.01 -0.03 0.04 0.01 0.24 0.00 8 1 -0.03 -0.06 -0.04 -0.47 -0.32 0.06 -0.28 -0.21 0.05 9 1 0.10 0.05 -0.05 -0.04 0.33 -0.02 0.03 0.45 -0.01 10 1 -0.10 0.05 -0.05 0.04 0.33 -0.02 0.03 -0.45 0.01 11 6 -0.03 0.02 0.05 -0.10 0.03 -0.01 0.01 -0.04 -0.06 12 1 -0.26 0.24 0.08 -0.01 -0.02 -0.02 -0.06 -0.01 -0.02 13 1 0.42 -0.29 -0.11 -0.16 0.11 0.05 0.29 -0.12 -0.02 14 6 0.03 0.02 0.05 0.10 0.03 -0.01 0.01 0.04 0.06 15 1 -0.42 -0.29 -0.11 0.16 0.11 0.05 0.29 0.12 0.02 16 1 0.26 0.24 0.08 0.00 -0.02 -0.02 -0.06 0.01 0.02 22 23 24 A A A Frequencies -- 1240.6960 1258.4830 1272.6709 Red. masses -- 1.0498 2.3747 1.1174 Frc consts -- 0.9521 2.2159 1.0664 IR Inten -- 2.0795 0.0714 35.4178 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 -0.04 0.01 0.00 -0.02 0.01 2 6 0.00 0.02 -0.03 0.06 0.11 0.01 0.04 0.03 0.03 3 6 0.00 0.02 -0.03 -0.06 0.11 0.01 0.04 -0.03 -0.03 4 6 -0.01 0.00 -0.01 0.01 -0.04 0.01 0.00 0.02 -0.01 5 1 0.08 -0.04 0.03 0.45 -0.31 0.14 -0.02 0.00 0.00 6 1 0.03 -0.20 0.03 0.01 0.25 -0.07 -0.10 -0.11 -0.40 7 1 -0.03 -0.20 0.03 -0.01 0.25 -0.07 -0.10 0.11 0.40 8 1 -0.08 -0.04 0.03 -0.45 -0.31 0.14 -0.02 0.00 0.00 9 1 0.00 -0.30 -0.02 0.18 0.11 0.00 -0.41 0.07 -0.02 10 1 0.00 -0.30 -0.02 -0.18 0.11 0.00 -0.41 -0.07 0.02 11 6 0.00 -0.01 0.02 0.19 -0.08 -0.03 0.01 0.04 0.01 12 1 -0.39 0.34 0.08 -0.01 -0.01 0.02 -0.06 -0.25 0.08 13 1 -0.22 0.15 0.11 0.02 -0.03 -0.05 -0.07 -0.12 -0.23 14 6 0.00 -0.01 0.02 -0.19 -0.08 -0.03 0.01 -0.04 -0.01 15 1 0.22 0.15 0.11 -0.02 -0.03 -0.05 -0.07 0.12 0.23 16 1 0.40 0.34 0.08 0.01 -0.01 0.02 -0.06 0.25 -0.08 25 26 27 A A A Frequencies -- 1277.9467 1281.1607 1287.8746 Red. masses -- 1.1161 1.1260 1.0874 Frc consts -- 1.0740 1.0889 1.0626 IR Inten -- 0.4139 15.9095 22.2602 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.01 -0.02 0.05 -0.01 0.03 0.00 0.01 0.01 3 6 -0.03 0.01 0.02 -0.04 -0.01 0.03 0.00 0.01 0.01 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.06 -0.01 0.26 -0.12 -0.09 -0.48 -0.01 0.01 -0.02 7 1 0.06 0.01 -0.26 0.12 -0.09 -0.48 0.01 0.01 -0.02 8 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 1 0.28 0.02 0.02 0.49 -0.02 0.03 0.02 0.01 0.00 10 1 0.28 -0.03 -0.02 -0.49 -0.02 0.03 -0.02 0.01 0.00 11 6 0.03 0.05 0.01 -0.04 0.02 0.00 -0.02 -0.05 -0.02 12 1 -0.17 -0.35 0.15 -0.02 -0.01 0.01 0.29 0.36 -0.19 13 1 -0.14 -0.16 -0.35 -0.02 0.00 -0.01 0.26 0.15 0.39 14 6 0.03 -0.05 -0.01 0.04 0.02 0.01 0.02 -0.05 -0.02 15 1 -0.14 0.16 0.35 0.02 0.00 -0.01 -0.26 0.15 0.39 16 1 -0.17 0.35 -0.15 0.03 -0.01 0.01 -0.29 0.36 -0.19 28 29 30 A A A Frequencies -- 1300.5485 1322.9228 1339.9969 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3785 5.1778 28.6370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.08 -0.10 0.04 0.00 -0.05 0.01 2 6 0.00 0.16 -0.01 -0.02 0.02 -0.01 -0.04 0.15 -0.02 3 6 0.00 -0.16 0.01 -0.02 -0.02 0.01 0.04 0.15 -0.02 4 6 -0.02 0.03 0.00 0.08 0.10 -0.04 0.00 -0.05 0.01 5 1 0.19 -0.13 0.07 -0.43 0.24 -0.10 0.14 -0.12 0.07 6 1 0.05 -0.41 0.12 -0.01 0.19 0.02 0.00 -0.41 0.01 7 1 0.05 0.41 -0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 8 1 0.19 0.13 -0.07 -0.43 -0.24 0.10 -0.14 -0.12 0.07 9 1 0.12 0.34 0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 10 1 0.12 -0.34 -0.01 0.02 0.14 -0.01 0.04 -0.27 -0.01 11 6 -0.04 0.08 0.01 -0.06 0.06 0.02 -0.08 0.00 0.01 12 1 0.22 -0.03 -0.07 0.28 -0.12 -0.07 0.17 -0.15 -0.03 13 1 0.16 0.02 0.09 0.24 -0.12 -0.01 0.26 -0.23 -0.13 14 6 -0.04 -0.08 -0.01 -0.06 -0.06 -0.02 0.08 0.00 0.01 15 1 0.16 -0.02 -0.09 0.24 0.12 0.01 -0.26 -0.23 -0.13 16 1 0.22 0.03 0.07 0.28 0.12 0.07 -0.17 -0.15 -0.03 31 32 33 A A A Frequencies -- 1358.4530 1786.2613 2655.9741 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 -0.06 0.10 -0.04 0.59 -0.06 0.03 0.00 0.00 0.00 2 6 0.06 -0.09 0.02 -0.05 0.02 -0.01 -0.01 0.00 0.02 3 6 0.06 0.09 -0.02 0.05 0.02 -0.01 -0.01 0.00 -0.02 4 6 -0.06 -0.10 0.04 -0.59 -0.06 0.02 0.00 0.00 0.00 5 1 0.27 -0.14 0.05 0.12 0.24 -0.09 -0.01 -0.01 0.01 6 1 0.03 0.18 0.02 -0.01 0.21 -0.11 0.19 0.01 -0.04 7 1 0.03 -0.18 -0.02 0.01 0.21 -0.11 0.19 -0.01 0.04 8 1 0.27 0.14 -0.05 -0.12 0.24 -0.09 -0.01 0.02 -0.01 9 1 -0.01 -0.11 0.00 0.00 0.07 0.03 -0.01 0.00 0.28 10 1 -0.01 0.11 0.00 0.00 0.07 0.03 -0.01 0.00 -0.28 11 6 -0.08 0.06 0.03 -0.01 0.00 0.00 0.00 -0.02 0.05 12 1 0.32 -0.18 -0.07 0.01 -0.01 0.00 -0.15 -0.10 -0.42 13 1 0.35 -0.23 -0.10 0.02 -0.01 -0.01 0.15 0.33 -0.22 14 6 -0.08 -0.06 -0.03 0.01 0.00 0.00 0.00 0.02 -0.05 15 1 0.35 0.23 0.10 -0.02 -0.01 -0.01 0.15 -0.33 0.22 16 1 0.32 0.17 0.07 -0.01 -0.01 0.00 -0.15 0.10 0.42 34 35 36 A A A Frequencies -- 2667.1398 2675.5286 2688.3134 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5775 7.1258 94.2641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.00 -0.04 -0.03 0.00 0.04 0.02 0.00 -0.02 3 6 -0.03 0.00 -0.04 -0.03 0.00 -0.04 -0.02 0.00 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.03 -0.01 -0.03 -0.04 0.01 0.02 0.02 -0.01 6 1 -0.37 -0.01 0.09 0.39 0.01 -0.09 -0.23 -0.01 0.06 7 1 0.37 -0.01 0.09 0.39 -0.01 0.09 0.23 -0.01 0.06 8 1 -0.02 0.03 -0.01 -0.03 0.04 -0.01 -0.02 0.02 -0.01 9 1 -0.03 0.00 0.49 -0.03 0.00 0.46 -0.02 0.00 0.23 10 1 0.03 0.00 0.49 -0.03 0.00 -0.46 0.02 0.00 0.23 11 6 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 0.02 -0.05 12 1 -0.09 -0.05 -0.24 0.07 0.05 0.20 0.15 0.10 0.39 13 1 0.07 0.16 -0.10 -0.09 -0.21 0.14 -0.16 -0.35 0.23 14 6 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 0.02 -0.05 15 1 -0.07 0.16 -0.10 -0.09 0.21 -0.14 0.16 -0.35 0.23 16 1 0.09 -0.05 -0.24 0.07 -0.05 -0.20 -0.15 0.10 0.39 37 38 39 A A A Frequencies -- 2739.9556 2741.0030 2741.6124 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6587 43.8217 35.2429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 -0.04 0.00 -0.02 -0.01 -0.01 -0.01 3 6 0.01 0.01 0.00 -0.04 0.00 0.02 0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.01 0.01 -0.01 6 1 -0.11 -0.01 0.03 0.50 0.01 -0.16 0.12 0.00 -0.04 7 1 -0.11 0.01 -0.03 0.51 -0.02 0.16 -0.12 0.00 -0.04 8 1 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.01 0.01 -0.01 9 1 0.00 0.00 0.04 0.00 0.00 -0.45 0.00 0.00 0.16 10 1 0.00 0.00 -0.04 0.00 0.00 0.45 0.00 0.00 0.16 11 6 0.03 0.03 0.01 0.00 0.01 0.01 -0.02 -0.03 -0.01 12 1 -0.15 -0.08 -0.45 -0.03 -0.02 -0.09 0.15 0.08 0.45 13 1 -0.16 -0.38 0.29 -0.02 -0.05 0.04 0.15 0.35 -0.27 14 6 0.03 -0.03 -0.01 0.00 -0.01 -0.01 0.02 -0.03 -0.01 15 1 -0.16 0.38 -0.29 -0.02 0.04 -0.04 -0.15 0.35 -0.27 16 1 -0.15 0.08 0.45 -0.03 0.02 0.09 -0.15 0.08 0.45 40 41 42 A A A Frequencies -- 2742.4810 2755.2096 2768.3261 Red. masses -- 1.0472 1.0695 1.0802 Frc consts -- 4.6405 4.7835 4.8772 IR Inten -- 14.2213 73.0368 55.4438 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.03 -0.04 0.02 -0.03 -0.04 0.02 2 6 -0.04 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 0.00 3 6 0.03 0.00 -0.02 0.00 0.00 -0.01 0.01 0.00 0.00 4 6 0.00 0.01 0.00 -0.03 0.04 -0.02 0.03 -0.04 0.02 5 1 -0.03 -0.04 0.02 0.39 0.54 -0.22 0.39 0.54 -0.22 6 1 0.50 0.01 -0.15 0.01 0.00 0.00 0.07 0.00 -0.02 7 1 -0.49 0.02 -0.15 0.01 0.00 0.00 -0.07 0.00 -0.02 8 1 0.03 -0.04 0.02 0.39 -0.54 0.22 -0.39 0.54 -0.22 9 1 0.00 0.00 0.43 0.00 0.00 0.05 0.00 0.00 0.00 10 1 0.00 0.00 0.43 0.00 0.00 -0.05 0.00 0.00 0.00 11 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 -0.02 -0.11 0.00 0.00 0.00 -0.01 0.00 -0.02 13 1 -0.05 -0.13 0.10 0.00 -0.01 0.00 -0.01 -0.01 0.01 14 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.05 -0.13 0.10 0.00 0.01 0.00 0.01 -0.01 0.01 16 1 0.03 -0.02 -0.11 0.00 0.00 0.00 0.01 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 391.58135 392.26204 699.44773 X 0.00599 0.99998 0.00000 Y 0.99998 -0.00599 -0.00316 Z 0.00316 -0.00002 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 4.60086 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 0.631267D-49 -49.199787 -113.286696 Total V=0 0.110883D+14 13.044867 30.036916 Vib (Bot) 0.184074D-61 -61.735008 -142.150108 Vib (Bot) 1 0.118448D+01 0.073529 0.169306 Vib (Bot) 2 0.497205D+00 -0.303464 -0.698752 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 1.173504 Vib (V=0) 1 0.178569D+01 0.251806 0.579805 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 11.672778 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050449 -0.000060707 0.000012980 2 6 0.000017499 -0.000094909 -0.000000418 3 6 0.000017217 0.000095119 -0.000000829 4 6 0.000050394 0.000060807 0.000013280 5 1 -0.000024794 0.000017008 -0.000001891 6 1 0.000002368 0.000051279 -0.000024121 7 1 0.000002482 -0.000051246 -0.000024224 8 1 -0.000024806 -0.000017123 -0.000001879 9 1 -0.000019084 0.000004888 0.000014441 10 1 -0.000019041 -0.000004994 0.000014331 11 6 -0.000037692 0.000024856 0.000008087 12 1 0.000002473 -0.000003549 -0.000015680 13 1 0.000008863 0.000004354 0.000006969 14 6 -0.000037701 -0.000025081 0.000007844 15 1 0.000009078 -0.000004256 0.000006893 16 1 0.000002297 0.000003555 -0.000015782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095119 RMS 0.000030943 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067662 RMS 0.000016159 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: D40 D39 D43 D38 D37 1 0.24197 0.23750 0.23750 0.23504 0.23504 D42 D41 D36 D35 D32 1 0.23303 0.23057 0.23057 0.22811 -0.16989 Angle between quadratic step and forces= 73.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021843 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R2 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 R3 2.04905 0.00003 0.00000 0.00011 0.00011 2.04916 R4 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R5 2.09925 0.00002 0.00000 0.00006 0.00006 2.09931 R6 2.91023 -0.00003 0.00000 -0.00014 -0.00014 2.91009 R7 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R8 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R9 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 R10 2.91024 -0.00003 0.00000 -0.00013 -0.00013 2.91012 R11 2.04905 0.00003 0.00000 0.00012 0.00012 2.04916 R12 2.09309 0.00002 0.00000 0.00007 0.00007 2.09317 R13 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R14 2.91161 -0.00005 0.00000 -0.00011 -0.00011 2.91150 R15 2.08956 0.00001 0.00000 0.00005 0.00005 2.08960 R16 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 A1 2.09101 0.00000 0.00000 -0.00006 -0.00006 2.09096 A2 2.04007 0.00000 0.00000 0.00001 0.00001 2.04008 A3 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A4 1.93877 0.00000 0.00000 -0.00003 -0.00003 1.93873 A5 1.89652 -0.00001 0.00000 -0.00014 -0.00014 1.89638 A6 1.95121 0.00001 0.00000 0.00001 0.00000 1.95121 A7 1.85024 0.00000 0.00000 0.00005 0.00005 1.85029 A8 1.91287 -0.00001 0.00000 -0.00008 -0.00008 1.91279 A9 1.91131 0.00001 0.00000 0.00020 0.00020 1.91151 A10 1.93875 0.00000 0.00000 -0.00005 -0.00005 1.93870 A11 1.89648 -0.00001 0.00000 -0.00018 -0.00018 1.89630 A12 1.95131 0.00001 0.00000 0.00010 0.00010 1.95141 A13 1.85023 0.00000 0.00000 0.00004 0.00004 1.85027 A14 1.91285 -0.00001 0.00000 -0.00010 -0.00010 1.91275 A15 1.91129 0.00001 0.00000 0.00018 0.00018 1.91147 A16 2.09104 0.00000 0.00000 -0.00003 -0.00003 2.09100 A17 2.15209 0.00000 0.00000 0.00004 0.00004 2.15213 A18 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 A19 1.89400 0.00000 0.00000 0.00001 0.00001 1.89401 A20 1.90170 0.00001 0.00000 0.00005 0.00005 1.90175 A21 2.00242 -0.00001 0.00000 -0.00001 -0.00001 2.00241 A22 1.84890 0.00000 0.00000 0.00000 0.00000 1.84889 A23 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A24 1.91368 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A25 2.00238 -0.00001 0.00000 -0.00005 -0.00005 2.00233 A26 1.90172 0.00001 0.00000 0.00008 0.00008 1.90180 A27 1.89399 0.00000 0.00000 0.00000 0.00000 1.89399 A28 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91364 A29 1.89689 0.00001 0.00000 0.00002 0.00002 1.89691 A30 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 D1 2.86813 0.00000 0.00000 -0.00003 -0.00003 2.86810 D2 -1.38617 0.00000 0.00000 -0.00007 -0.00007 -1.38625 D3 0.72529 0.00001 0.00000 0.00009 0.00009 0.72538 D4 -0.27706 0.00000 0.00000 -0.00028 -0.00028 -0.27734 D5 1.75182 -0.00001 0.00000 -0.00032 -0.00032 1.75150 D6 -2.41990 0.00000 0.00000 -0.00015 -0.00015 -2.42005 D7 0.00006 0.00000 0.00000 0.00006 0.00006 0.00012 D8 3.13776 -0.00001 0.00000 -0.00026 -0.00026 3.13750 D9 -3.13769 0.00001 0.00000 0.00032 0.00032 -3.13737 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D11 -0.68661 -0.00001 0.00000 -0.00037 -0.00037 -0.68698 D12 -2.83930 0.00000 0.00000 -0.00033 -0.00033 -2.83963 D13 1.43831 0.00000 0.00000 -0.00037 -0.00037 1.43793 D14 -2.84413 0.00000 0.00000 -0.00027 -0.00027 -2.84440 D15 1.28636 0.00001 0.00000 -0.00023 -0.00023 1.28613 D16 -0.71921 0.00000 0.00000 -0.00028 -0.00028 -0.71949 D17 1.41624 -0.00001 0.00000 -0.00040 -0.00040 1.41584 D18 -0.73645 0.00000 0.00000 -0.00036 -0.00036 -0.73681 D19 -2.74203 -0.00001 0.00000 -0.00041 -0.00041 -2.74243 D20 -2.86804 0.00000 0.00000 0.00012 0.00012 -2.86792 D21 0.27720 0.00000 0.00000 0.00042 0.00042 0.27762 D22 1.38630 0.00000 0.00000 0.00021 0.00021 1.38651 D23 -1.75164 0.00001 0.00000 0.00050 0.00050 -1.75113 D24 -0.72517 -0.00001 0.00000 0.00003 0.00003 -0.72514 D25 2.42008 0.00000 0.00000 0.00033 0.00033 2.42040 D26 -1.43898 0.00000 0.00000 -0.00030 -0.00030 -1.43928 D27 2.83864 0.00000 0.00000 -0.00033 -0.00033 2.83832 D28 0.68595 0.00001 0.00000 -0.00029 -0.00029 0.68566 D29 0.71857 0.00000 0.00000 -0.00036 -0.00036 0.71820 D30 -1.28699 -0.00001 0.00000 -0.00039 -0.00039 -1.28738 D31 2.84350 0.00000 0.00000 -0.00035 -0.00035 2.84314 D32 2.74135 0.00001 0.00000 -0.00026 -0.00026 2.74108 D33 0.73579 0.00000 0.00000 -0.00029 -0.00029 0.73550 D34 -1.41691 0.00001 0.00000 -0.00026 -0.00026 -1.41716 D35 0.00046 0.00000 0.00000 0.00045 0.00045 0.00091 D36 2.14673 0.00000 0.00000 0.00048 0.00048 2.14722 D37 -2.12288 0.00000 0.00000 0.00047 0.00047 -2.12241 D38 2.12382 0.00000 0.00000 0.00046 0.00046 2.12428 D39 -2.01309 0.00000 0.00000 0.00049 0.00049 -2.01260 D40 0.00048 0.00000 0.00000 0.00048 0.00048 0.00096 D41 -2.14581 0.00000 0.00000 0.00043 0.00043 -2.14538 D42 0.00047 0.00000 0.00000 0.00046 0.00046 0.00093 D43 2.01404 0.00000 0.00000 0.00045 0.00045 2.01448 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000770 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-4.891397D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3377 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0843 -DE/DX = 0.0 ! ! R4 R(2,6) 1.106 -DE/DX = 0.0001 ! ! R5 R(2,10) 1.1109 -DE/DX = 0.0 ! ! R6 R(2,14) 1.54 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5003 -DE/DX = 0.0 ! ! R8 R(3,7) 1.106 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.1109 -DE/DX = 0.0 ! ! R10 R(3,11) 1.54 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0843 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1076 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1057 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5408 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.1057 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1076 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.8061 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.8872 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.3063 -DE/DX = 0.0 ! ! A4 A(1,2,6) 111.0831 -DE/DX = 0.0 ! ! A5 A(1,2,10) 108.6624 -DE/DX = 0.0 ! ! A6 A(1,2,14) 111.796 -DE/DX = 0.0 ! ! A7 A(6,2,10) 106.0112 -DE/DX = 0.0 ! ! A8 A(6,2,14) 109.5993 -DE/DX = 0.0 ! ! A9 A(10,2,14) 109.5099 -DE/DX = 0.0 ! ! A10 A(4,3,7) 111.0821 -DE/DX = 0.0 ! ! A11 A(4,3,9) 108.6602 -DE/DX = 0.0 ! ! A12 A(4,3,11) 111.8016 -DE/DX = 0.0 ! ! A13 A(7,3,9) 106.0106 -DE/DX = 0.0 ! ! A14 A(7,3,11) 109.5983 -DE/DX = 0.0 ! ! A15 A(9,3,11) 109.5087 -DE/DX = 0.0 ! ! A16 A(1,4,3) 119.8076 -DE/DX = 0.0 ! ! A17 A(1,4,8) 123.3058 -DE/DX = 0.0 ! ! A18 A(3,4,8) 116.8863 -DE/DX = 0.0 ! ! A19 A(3,11,12) 108.5182 -DE/DX = 0.0 ! ! A20 A(3,11,13) 108.9591 -DE/DX = 0.0 ! ! A21 A(3,11,14) 114.73 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9341 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.6831 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.646 -DE/DX = 0.0 ! ! A25 A(2,14,11) 114.7278 -DE/DX = 0.0 ! ! A26 A(2,14,15) 108.9607 -DE/DX = 0.0 ! ! A27 A(2,14,16) 108.5177 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6462 -DE/DX = 0.0 ! ! A29 A(11,14,16) 108.6839 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9345 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 164.3317 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -79.4219 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 41.556 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -15.8743 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) 100.372 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) -138.6501 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0035 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 179.7803 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.7766 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.0002 -DE/DX = 0.0 ! ! D11 D(1,2,14,11) -39.3399 -DE/DX = 0.0 ! ! D12 D(1,2,14,15) -162.6802 -DE/DX = 0.0 ! ! D13 D(1,2,14,16) 82.4088 -DE/DX = 0.0 ! ! D14 D(6,2,14,11) -162.9564 -DE/DX = 0.0 ! ! D15 D(6,2,14,15) 73.7033 -DE/DX = 0.0 ! ! D16 D(6,2,14,16) -41.2077 -DE/DX = 0.0 ! ! D17 D(10,2,14,11) 81.1447 -DE/DX = 0.0 ! ! D18 D(10,2,14,15) -42.1956 -DE/DX = 0.0 ! ! D19 D(10,2,14,16) -157.1066 -DE/DX = 0.0 ! ! D20 D(7,3,4,1) -164.3268 -DE/DX = 0.0 ! ! D21 D(7,3,4,8) 15.8823 -DE/DX = 0.0 ! ! D22 D(9,3,4,1) 79.4294 -DE/DX = 0.0 ! ! D23 D(9,3,4,8) -100.3615 -DE/DX = 0.0 ! ! D24 D(11,3,4,1) -41.549 -DE/DX = 0.0 ! ! D25 D(11,3,4,8) 138.6601 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) -82.4477 -DE/DX = 0.0 ! ! D27 D(4,3,11,13) 162.6423 -DE/DX = 0.0 ! ! D28 D(4,3,11,14) 39.3019 -DE/DX = 0.0 ! ! D29 D(7,3,11,12) 41.1708 -DE/DX = 0.0 ! ! D30 D(7,3,11,13) -73.7392 -DE/DX = 0.0 ! ! D31 D(7,3,11,14) 162.9204 -DE/DX = 0.0 ! ! D32 D(9,3,11,12) 157.0677 -DE/DX = 0.0 ! ! D33 D(9,3,11,13) 42.1576 -DE/DX = 0.0 ! ! D34 D(9,3,11,14) -81.1827 -DE/DX = 0.0 ! ! D35 D(3,11,14,2) 0.0261 -DE/DX = 0.0 ! ! D36 D(3,11,14,15) 122.9988 -DE/DX = 0.0 ! ! D37 D(3,11,14,16) -121.6321 -DE/DX = 0.0 ! ! D38 D(12,11,14,2) 121.6859 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -115.3414 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0277 -DE/DX = 0.0 ! ! D41 D(13,11,14,2) -122.946 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0267 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 115.3958 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C6H10|AS6115|22-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Cycl ohexadiene min||0,1|C,-1.2623607876,0.6671536974,-0.2491872712|C,-0.09 13893055,1.4144830808,0.3176884116|C,-0.0876274441,-1.414741728,0.3176 539277|C,-1.2605577672,-0.6705006769,-0.2492335375|H,-2.0804664721,1.2 614740594,-0.6406081914|H,-0.1053086389,2.4743703196,0.00210782|H,-0.0 986617675,-2.4746148439,0.0019061149|H,-2.0770624646,-1.2669905541,-0. 6407014222|H,-0.1741343024,-1.4240462678,1.4251214724|H,-0.1777452004, 1.4233730263,1.4251683689|C,1.2501101545,-0.7687045783,-0.0883029075|H ,1.5185300873,-1.1233471242,-1.1026959076|H,2.0464664392,-1.1392223133 ,0.5834187258|C,1.2479707721,0.7720533679,-0.0886191248|H,2.0436050725 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0005128,0.00002412,-0.00000248,0.00005125,0.00002422,0.00002481,0.0000 1712,0.00000188,0.00001908,-0.00000489,-0.00001444,0.00001904,0.000004 99,-0.00001433,0.00003769,-0.00002486,-0.00000809,-0.00000247,0.000003 55,0.00001568,-0.00000886,-0.00000435,-0.00000697,0.00003770,0.0000250 8,-0.00000784,-0.00000908,0.00000426,-0.00000689,-0.00000230,-0.000003 56,0.00001578|||@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 14:24:54 2018.