Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8380. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 30-Jan-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\cyclohexadiene_pm6_opt_1_300 1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ----------------------------- cyclohexadiene_pm6_opt_1_3001 ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.90611 1.04803 0. C -0.9061 -0.40781 0.16131 C -2.05634 -1.09889 0.12947 C -3.37928 -0.42771 -0.10422 C -3.3793 1.06787 0.26553 C -2.05638 1.73909 0.03185 H 0.05829 1.52833 -0.14597 H 0.05832 -0.88808 0.30727 H -2.08979 -2.17964 0.2398 H -3.63881 -0.54543 -1.17922 H -4.1787 1.58634 -0.29882 H -2.08985 2.81984 -0.07847 H -3.63884 1.1856 1.34053 H -4.17867 -0.94619 0.46012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4648 estimate D2E/DX2 ! ! R2 R(1,6) 1.3423 estimate D2E/DX2 ! ! R3 R(1,7) 1.0872 estimate D2E/DX2 ! ! R4 R(2,3) 1.3423 estimate D2E/DX2 ! ! R5 R(2,8) 1.0872 estimate D2E/DX2 ! ! R6 R(3,4) 1.5017 estimate D2E/DX2 ! ! R7 R(3,9) 1.0869 estimate D2E/DX2 ! ! R8 R(4,5) 1.5406 estimate D2E/DX2 ! ! R9 R(4,10) 1.1121 estimate D2E/DX2 ! ! R10 R(4,14) 1.1074 estimate D2E/DX2 ! ! R11 R(5,6) 1.5017 estimate D2E/DX2 ! ! R12 R(5,11) 1.1074 estimate D2E/DX2 ! ! R13 R(5,13) 1.1121 estimate D2E/DX2 ! ! R14 R(6,12) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6042 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.9907 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.405 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6042 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.9907 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.405 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.9037 estimate D2E/DX2 ! ! A8 A(2,3,9) 122.4059 estimate D2E/DX2 ! ! A9 A(4,3,9) 115.6646 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.3617 estimate D2E/DX2 ! ! A11 A(3,4,10) 107.9798 estimate D2E/DX2 ! ! A12 A(3,4,14) 110.3259 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.5571 estimate D2E/DX2 ! ! A14 A(5,4,14) 109.4024 estimate D2E/DX2 ! ! A15 A(10,4,14) 105.9364 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.3616 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.4024 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.5574 estimate D2E/DX2 ! ! A19 A(6,5,11) 110.3257 estimate D2E/DX2 ! ! A20 A(6,5,13) 107.9798 estimate D2E/DX2 ! ! A21 A(11,5,13) 105.9364 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.9038 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.406 estimate D2E/DX2 ! ! A24 A(5,6,12) 115.6645 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 10.704 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -169.1878 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -169.188 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 10.9202 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.5393 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.6121 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -178.5747 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.5019 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.5404 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.6128 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -178.5738 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.5014 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -23.4343 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 98.1357 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -146.5205 estimate D2E/DX2 ! ! D16 D(9,3,4,5) 158.3712 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -80.0588 estimate D2E/DX2 ! ! D18 D(9,3,4,14) 35.2851 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 32.6871 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 156.2801 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -87.9954 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -87.9953 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 35.5978 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 151.3222 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 156.2804 estimate D2E/DX2 ! ! D26 D(14,4,5,11) -80.1266 estimate D2E/DX2 ! ! D27 D(14,4,5,13) 35.5979 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -23.4332 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 158.3719 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -146.5192 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 35.2859 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 98.137 estimate D2E/DX2 ! ! D33 D(13,5,6,12) -80.0578 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906114 1.048035 0.000000 2 6 0 -0.906096 -0.407807 0.161311 3 6 0 -2.056345 -1.098885 0.129470 4 6 0 -3.379276 -0.427706 -0.104219 5 6 0 -3.379297 1.067874 0.265530 6 6 0 -2.056379 1.739086 0.031852 7 1 0 0.058292 1.528327 -0.145968 8 1 0 0.058322 -0.888075 0.307273 9 1 0 -2.089787 -2.179635 0.239800 10 1 0 -3.638806 -0.545431 -1.179222 11 1 0 -4.178702 1.586343 -0.298818 12 1 0 -2.089847 2.819837 -0.078467 13 1 0 -3.638842 1.185597 1.340529 14 1 0 -4.178675 -0.946194 0.460118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464752 0.000000 3 C 2.439069 1.342265 0.000000 4 C 2.881875 2.487473 1.501745 0.000000 5 C 2.487475 2.881878 2.542353 1.540608 0.000000 6 C 1.342265 2.439070 2.839649 2.542353 1.501747 7 H 1.087229 2.184738 3.383755 3.955336 3.492616 8 H 2.184737 1.087228 2.132574 3.492613 3.955339 9 H 3.446221 2.132290 1.086882 2.202359 3.494254 10 H 3.375989 3.046912 2.126774 1.112136 2.181148 11 H 3.330000 3.859832 3.449388 2.175625 1.107406 12 H 2.132291 3.446222 3.924378 3.494256 2.202360 13 H 3.046924 3.376002 3.031471 2.181151 1.112135 14 H 3.859833 3.330003 2.153353 1.107405 2.175624 6 7 8 9 10 6 C 0.000000 7 H 2.132574 0.000000 8 H 3.383754 2.458541 0.000000 9 H 3.924377 4.302562 2.507399 0.000000 10 H 3.031467 4.363097 3.999478 2.661523 0.000000 11 H 2.153353 4.240147 4.943932 4.340077 2.368767 12 H 1.086882 2.507400 4.302562 5.009592 3.864708 13 H 2.126776 3.999492 4.363113 3.864707 3.057058 14 H 3.449388 4.943934 4.240151 2.435851 1.771865 11 12 13 14 11 H 0.000000 12 H 2.435852 0.000000 13 H 1.771865 2.661518 0.000000 14 H 2.643809 4.340077 2.368771 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271138 0.727937 0.080657 2 6 0 -1.271156 -0.727905 -0.080654 3 6 0 -0.120907 -1.418984 -0.048813 4 6 0 1.202024 -0.747805 0.184876 5 6 0 1.202045 0.747775 -0.184873 6 6 0 -0.120872 1.418987 0.048805 7 1 0 -2.235544 1.208229 0.226625 8 1 0 -2.235574 -1.208173 -0.226616 9 1 0 -0.087466 -2.499734 -0.159143 10 1 0 1.461554 -0.865530 1.259879 11 1 0 2.001450 1.266243 0.379475 12 1 0 -0.087404 2.499738 0.159124 13 1 0 1.461590 0.865498 -1.259872 14 1 0 2.001423 -1.266294 -0.379461 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833184 5.0091890 2.6465978 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.402102185548 1.375600715303 0.152419683648 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 -2.402137137814 -1.375541957438 -0.152413928573 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 -0.228481988069 -2.681490854371 -0.092243158776 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 2.271495726706 -1.413147209862 0.349365051492 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 2.271536373732 1.413089399945 -0.349359296417 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -0.228415910441 2.681497108678 0.092228126864 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -4.224565097272 2.283221679954 0.428259227814 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -4.224623344611 -2.283116326984 -0.428242134382 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -0.165286462464 -4.723812394015 -0.300736643017 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 2.761936274188 -1.635615385928 2.380826313522 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 3.782193226755 2.392853303721 0.717103867225 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -0.165169860494 4.723820494975 0.300700824118 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 2.762005418676 1.635553462405 -2.380812999543 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.782140573832 -2.392948047661 -0.717077325163 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9129159574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310462924686E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07518 -0.95087 -0.94715 -0.79629 -0.75832 Alpha occ. eigenvalues -- -0.63242 -0.60668 -0.55676 -0.53173 -0.51212 Alpha occ. eigenvalues -- -0.48645 -0.46498 -0.42931 -0.41360 -0.41195 Alpha occ. eigenvalues -- -0.32410 Alpha virt. eigenvalues -- 0.02135 0.07994 0.14675 0.15499 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20115 0.21098 0.21258 0.22116 Alpha virt. eigenvalues -- 0.22422 0.22948 0.23261 0.23620 0.24156 Alpha virt. eigenvalues -- 0.24173 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07518 -0.95087 -0.94715 -0.79629 -0.75832 1 1 C 1S 0.34930 0.41098 0.26873 0.28009 -0.21035 2 1PX 0.12160 -0.01926 0.11020 -0.00449 0.23637 3 1PY -0.04468 -0.07122 0.18268 0.17510 0.24205 4 1PZ -0.01273 -0.00815 0.00239 0.02986 0.01012 5 2 C 1S 0.34930 0.41098 -0.26873 -0.28009 -0.21035 6 1PX 0.12160 -0.01926 -0.11020 0.00450 0.23637 7 1PY 0.04468 0.07122 0.18268 0.17510 -0.24205 8 1PZ 0.01273 0.00815 0.00239 0.02986 -0.01012 9 3 C 1S 0.36472 0.07072 -0.47018 -0.02802 0.36306 10 1PX -0.00565 -0.23051 0.03377 0.31094 0.01524 11 1PY 0.12127 0.02924 -0.00388 -0.01221 -0.14843 12 1PZ 0.01141 -0.01593 -0.00727 0.05002 -0.01073 13 4 C 1S 0.37222 -0.39231 -0.22979 0.36236 -0.14259 14 1PX -0.08404 -0.07805 0.08289 0.03383 -0.18515 15 1PY 0.05425 -0.07259 0.14035 -0.19049 -0.16082 16 1PZ -0.02391 0.01458 0.00015 0.05621 -0.00514 17 5 C 1S 0.37222 -0.39231 0.22979 -0.36236 -0.14259 18 1PX -0.08404 -0.07805 -0.08288 -0.03384 -0.18515 19 1PY -0.05425 0.07259 0.14035 -0.19049 0.16082 20 1PZ 0.02391 -0.01458 0.00015 0.05621 0.00514 21 6 C 1S 0.36472 0.07071 0.47018 0.02802 0.36306 22 1PX -0.00566 -0.23051 -0.03377 -0.31094 0.01524 23 1PY -0.12127 -0.02924 -0.00388 -0.01220 0.14843 24 1PZ -0.01141 0.01593 -0.00727 0.05002 0.01072 25 7 H 1S 0.10391 0.18169 0.11465 0.17475 -0.15798 26 8 H 1S 0.10391 0.18169 -0.11465 -0.17475 -0.15798 27 9 H 1S 0.11484 0.01529 -0.21442 -0.00140 0.25552 28 10 H 1S 0.14654 -0.17426 -0.10000 0.20726 -0.08265 29 11 H 1S 0.13628 -0.19301 0.10721 -0.21086 -0.09708 30 12 H 1S 0.11484 0.01529 0.21442 0.00139 0.25552 31 13 H 1S 0.14654 -0.17426 0.10000 -0.20726 -0.08265 32 14 H 1S 0.13628 -0.19301 -0.10722 0.21086 -0.09708 6 7 8 9 10 O O O O O Eigenvalues -- -0.63242 -0.60668 -0.55676 -0.53173 -0.51212 1 1 C 1S -0.04096 -0.20909 0.11579 0.00196 -0.03960 2 1PX 0.32156 0.14073 -0.16132 -0.22059 -0.29790 3 1PY -0.18841 -0.10370 0.03918 -0.33089 0.01682 4 1PZ -0.03530 0.02571 0.15475 -0.04173 0.04533 5 2 C 1S -0.04096 0.20909 -0.11579 0.00196 0.03960 6 1PX 0.32157 -0.14074 0.16132 -0.22058 0.29791 7 1PY 0.18840 -0.10370 0.03917 0.33090 0.01680 8 1PZ 0.03530 0.02571 0.15474 0.04173 0.04533 9 3 C 1S -0.03061 -0.20383 0.12614 0.02742 0.06119 10 1PX 0.01822 -0.12282 -0.03431 0.40119 -0.02339 11 1PY 0.34722 0.17809 -0.07080 -0.04382 0.46609 12 1PZ 0.03086 0.10282 0.16508 0.08010 0.03253 13 4 C 1S -0.01657 0.15893 -0.09276 -0.00268 0.04642 14 1PX -0.23734 0.13161 -0.17398 -0.28012 -0.16776 15 1PY 0.14465 0.01458 0.13007 -0.28186 -0.01799 16 1PZ -0.01268 0.31048 0.38921 0.05214 -0.11695 17 5 C 1S -0.01657 -0.15893 0.09276 -0.00268 -0.04642 18 1PX -0.23734 -0.13161 0.17399 -0.28011 0.16776 19 1PY -0.14465 0.01459 0.13007 0.28187 -0.01800 20 1PZ 0.01268 0.31047 0.38921 -0.05214 -0.11696 21 6 C 1S -0.03060 0.20383 -0.12614 0.02742 -0.06119 22 1PX 0.01821 0.12282 0.03431 0.40120 0.02339 23 1PY -0.34722 0.17809 -0.07080 0.04382 0.46609 24 1PZ -0.03086 0.10282 0.16508 -0.08010 0.03252 25 7 H 1S -0.26175 -0.21531 0.18725 0.03742 0.18078 26 8 H 1S -0.26175 0.21531 -0.18725 0.03742 -0.18078 27 9 H 1S -0.24142 -0.23246 0.10369 0.05357 -0.31622 28 10 H 1S -0.06583 0.29284 0.17913 0.00795 -0.08658 29 11 H 1S -0.16302 -0.02839 0.31711 -0.07134 0.01700 30 12 H 1S -0.24142 0.23246 -0.10369 0.05358 0.31622 31 13 H 1S -0.06583 -0.29284 -0.17913 0.00795 0.08658 32 14 H 1S -0.16302 0.02839 -0.31710 -0.07134 -0.01700 11 12 13 14 15 O O O O O Eigenvalues -- -0.48645 -0.46498 -0.42931 -0.41360 -0.41195 1 1 C 1S -0.06575 -0.00482 0.03302 0.01168 -0.01105 2 1PX -0.23776 0.01037 -0.29551 0.02727 0.07498 3 1PY 0.27297 0.14378 -0.01450 -0.32686 -0.06661 4 1PZ 0.05066 -0.08856 0.02179 -0.06164 0.54118 5 2 C 1S -0.06575 -0.00482 -0.03302 0.01167 0.01106 6 1PX -0.23776 0.01036 0.29551 0.02731 -0.07496 7 1PY -0.27297 -0.14378 -0.01451 0.32689 -0.06645 8 1PZ -0.05066 0.08856 0.02179 0.06138 0.54121 9 3 C 1S 0.01140 -0.02650 -0.02617 -0.00304 -0.02378 10 1PX 0.09262 -0.09924 -0.36441 -0.05660 -0.03223 11 1PY 0.03142 0.03967 -0.08593 -0.30992 -0.05752 12 1PZ -0.00181 0.22092 -0.07299 0.00276 0.37223 13 4 C 1S 0.08623 -0.00599 -0.01219 -0.00234 -0.01453 14 1PX -0.30849 -0.02514 0.38992 0.05532 0.04390 15 1PY 0.36737 -0.09152 0.02979 0.38144 -0.04403 16 1PZ -0.04505 0.48288 0.01733 0.11111 -0.15235 17 5 C 1S 0.08623 -0.00599 0.01219 -0.00234 0.01453 18 1PX -0.30850 -0.02513 -0.38992 0.05534 -0.04387 19 1PY -0.36736 0.09152 0.02980 -0.38142 -0.04421 20 1PZ 0.04505 -0.48288 0.01732 -0.11103 -0.15240 21 6 C 1S 0.01140 -0.02649 0.02617 -0.00306 0.02377 22 1PX 0.09261 -0.09924 0.36441 -0.05661 0.03220 23 1PY -0.03142 -0.03968 -0.08594 0.30995 -0.05738 24 1PZ 0.00181 -0.22092 -0.07299 -0.00294 0.37223 25 7 H 1S 0.22445 0.02972 0.24240 -0.14804 -0.02767 26 8 H 1S 0.22445 0.02972 -0.24240 -0.14805 0.02760 27 9 H 1S -0.01835 -0.07094 0.05369 0.27227 0.00078 28 10 H 1S -0.07106 0.36251 0.07749 0.06730 -0.11894 29 11 H 1S -0.23877 -0.17572 -0.20902 -0.16654 -0.10615 30 12 H 1S -0.01835 -0.07094 -0.05369 0.27227 -0.00065 31 13 H 1S -0.07106 0.36251 -0.07749 0.06725 0.11897 32 14 H 1S -0.23877 -0.17572 0.20902 -0.16660 0.10607 16 17 18 19 20 O V V V V Eigenvalues -- -0.32410 0.02135 0.07994 0.14675 0.15499 1 1 C 1S -0.00159 0.00092 0.00038 -0.04305 -0.01227 2 1PX -0.03041 -0.04220 0.05705 0.01188 0.11585 3 1PY 0.04763 0.04465 -0.05951 0.20460 0.01876 4 1PZ -0.41934 -0.41480 0.54848 0.00415 -0.02018 5 2 C 1S -0.00159 -0.00092 0.00038 0.04305 -0.01227 6 1PX -0.03040 0.04220 0.05705 -0.01187 0.11585 7 1PY -0.04763 0.04465 0.05951 0.20461 -0.01876 8 1PZ 0.41934 -0.41480 -0.54848 0.00414 0.02018 9 3 C 1S 0.01012 0.00169 -0.00835 0.08857 0.18847 10 1PX -0.04712 -0.06798 -0.02728 0.11916 0.39922 11 1PY -0.04294 -0.05675 -0.04886 0.16475 0.15511 12 1PZ 0.50395 0.54964 0.42513 0.07048 0.04852 13 4 C 1S 0.01284 -0.02398 0.00914 0.11216 -0.13859 14 1PX 0.01434 0.00087 0.00354 0.12479 0.41390 15 1PY 0.04024 -0.04865 0.02000 0.57424 0.12552 16 1PZ -0.16649 -0.01305 -0.00301 -0.07706 0.07859 17 5 C 1S 0.01285 0.02399 0.00914 -0.11216 -0.13859 18 1PX 0.01434 -0.00087 0.00354 -0.12479 0.41390 19 1PY -0.04024 -0.04865 -0.02001 0.57425 -0.12551 20 1PZ 0.16649 -0.01305 0.00301 -0.07706 -0.07859 21 6 C 1S 0.01012 -0.00169 -0.00835 -0.08857 0.18847 22 1PX -0.04712 0.06798 -0.02728 -0.11916 0.39922 23 1PY 0.04293 -0.05675 0.04886 0.16476 -0.15512 24 1PZ -0.50395 0.54964 -0.42513 0.07047 -0.04851 25 7 H 1S -0.01078 0.01367 0.01829 -0.07491 0.16279 26 8 H 1S -0.01078 -0.01367 0.01829 0.07491 0.16279 27 9 H 1S -0.00320 -0.00758 0.00712 0.15726 -0.00689 28 10 H 1S -0.15995 -0.08549 -0.07691 0.01992 -0.06996 29 11 H 1S 0.08608 -0.05960 0.04040 -0.08591 -0.14308 30 12 H 1S -0.00320 0.00758 0.00712 -0.15726 -0.00689 31 13 H 1S -0.15995 0.08549 -0.07691 -0.01992 -0.06996 32 14 H 1S 0.08608 0.05960 0.04040 0.08591 -0.14308 21 22 23 24 25 V V V V V Eigenvalues -- 0.17006 0.18074 0.20115 0.21098 0.21258 1 1 C 1S -0.18635 -0.15545 0.06290 0.16974 -0.04926 2 1PX -0.05139 0.11396 0.06028 0.31874 0.29555 3 1PY 0.35373 0.42329 -0.02566 0.10216 -0.00477 4 1PZ 0.05452 0.03677 0.01402 -0.01518 -0.05775 5 2 C 1S 0.18635 0.15545 -0.06291 0.16974 -0.04926 6 1PX 0.05140 -0.11395 -0.06028 0.31874 0.29555 7 1PY 0.35373 0.42330 -0.02566 -0.10217 0.00476 8 1PZ 0.05452 0.03677 0.01402 0.01518 0.05775 9 3 C 1S 0.10603 -0.13969 -0.01495 -0.23342 -0.28316 10 1PX 0.18734 -0.33455 -0.09096 0.13769 0.07082 11 1PY 0.14813 0.02648 0.02006 -0.30120 0.07435 12 1PZ 0.00217 -0.02548 -0.07179 0.00360 -0.01945 13 4 C 1S -0.25615 0.10154 0.04401 0.14719 -0.05401 14 1PX 0.26865 -0.26783 -0.21433 0.00448 -0.16340 15 1PY -0.24332 -0.10127 0.07826 -0.12541 0.05850 16 1PZ 0.20670 -0.11188 0.38277 -0.22030 0.18766 17 5 C 1S 0.25615 -0.10154 -0.04401 0.14719 -0.05401 18 1PX -0.26865 0.26783 0.21433 0.00448 -0.16340 19 1PY -0.24332 -0.10128 0.07825 0.12541 -0.05850 20 1PZ 0.20669 -0.11187 0.38277 0.22030 -0.18766 21 6 C 1S -0.10603 0.13969 0.01496 -0.23342 -0.28316 22 1PX -0.18734 0.33454 0.09096 0.13770 0.07082 23 1PY 0.14814 0.02648 0.02005 0.30119 -0.07435 24 1PZ 0.00217 -0.02548 -0.07179 -0.00361 0.01945 25 7 H 1S -0.08288 0.04928 0.01330 0.10468 0.29951 26 8 H 1S 0.08288 -0.04928 -0.01330 0.10468 0.29951 27 9 H 1S 0.06703 0.17815 0.02589 -0.10773 0.27582 28 10 H 1S -0.12314 0.10271 -0.37278 0.10162 -0.10877 29 11 H 1S -0.00320 -0.00073 -0.37038 -0.27553 0.26438 30 12 H 1S -0.06703 -0.17815 -0.02589 -0.10773 0.27582 31 13 H 1S 0.12313 -0.10271 0.37278 0.10162 -0.10876 32 14 H 1S 0.00320 0.00073 0.37038 -0.27553 0.26438 26 27 28 29 30 V V V V V Eigenvalues -- 0.22116 0.22422 0.22948 0.23261 0.23620 1 1 C 1S 0.37796 -0.15446 0.11150 0.27857 0.00642 2 1PX 0.07930 -0.01391 -0.09912 -0.12238 -0.15839 3 1PY 0.13416 -0.08550 0.10553 -0.07818 -0.15221 4 1PZ 0.01047 0.01382 0.01877 0.00100 -0.00740 5 2 C 1S -0.37795 -0.15446 0.11151 -0.27857 -0.00642 6 1PX -0.07930 -0.01391 -0.09912 0.12237 0.15839 7 1PY 0.13416 0.08550 -0.10553 -0.07818 -0.15221 8 1PZ 0.01047 -0.01382 -0.01877 0.00100 -0.00741 9 3 C 1S 0.30296 -0.04316 -0.20093 -0.13994 -0.21847 10 1PX -0.20331 -0.09263 -0.01899 -0.11727 0.13137 11 1PY 0.04715 0.24731 0.23557 0.24994 0.15982 12 1PZ -0.01211 0.06651 0.01295 0.01599 0.02869 13 4 C 1S -0.18559 -0.14388 0.23999 0.19691 -0.32603 14 1PX -0.03045 0.02026 0.12227 0.10602 -0.17934 15 1PY -0.01212 -0.02722 -0.14500 -0.11465 -0.01917 16 1PZ -0.03919 -0.35415 0.05686 0.02133 -0.04376 17 5 C 1S 0.18560 -0.14388 0.23999 -0.19691 0.32603 18 1PX 0.03046 0.02026 0.12227 -0.10602 0.17934 19 1PY -0.01212 0.02723 0.14500 -0.11465 -0.01917 20 1PZ -0.03919 0.35415 -0.05687 0.02134 -0.04376 21 6 C 1S -0.30296 -0.04316 -0.20093 0.13993 0.21847 22 1PX 0.20331 -0.09264 -0.01900 0.11728 -0.13137 23 1PY 0.04714 -0.24732 -0.23558 0.24992 0.15983 24 1PZ -0.01211 -0.06651 -0.01295 0.01599 0.02869 25 7 H 1S -0.28662 0.13047 -0.20129 -0.26072 -0.06356 26 8 H 1S 0.28662 0.13047 -0.20130 0.26072 0.06357 27 9 H 1S -0.18386 0.25420 0.34850 0.30891 0.26644 28 10 H 1S 0.16699 0.38903 -0.22215 -0.17067 0.26661 29 11 H 1S -0.12792 -0.11025 -0.24844 0.22162 -0.27101 30 12 H 1S 0.18386 0.25421 0.34851 -0.30890 -0.26644 31 13 H 1S -0.16700 0.38902 -0.22216 0.17068 -0.26661 32 14 H 1S 0.12792 -0.11025 -0.24844 -0.22163 0.27101 31 32 V V Eigenvalues -- 0.24156 0.24173 1 1 C 1S 0.06499 -0.30167 2 1PX 0.43908 0.05430 3 1PY -0.15061 -0.22856 4 1PZ -0.04803 -0.03590 5 2 C 1S -0.06517 -0.30164 6 1PX -0.43906 0.05457 7 1PY -0.15046 0.22865 8 1PZ -0.04801 0.03593 9 3 C 1S 0.13335 0.12261 10 1PX -0.07132 -0.26156 11 1PY 0.30256 -0.01056 12 1PZ 0.02404 -0.03586 13 4 C 1S -0.09472 0.23903 14 1PX 0.11201 0.07274 15 1PY -0.04855 -0.13431 16 1PZ 0.00111 0.04965 17 5 C 1S 0.09487 0.23897 18 1PX -0.11197 0.07281 19 1PY -0.04847 0.13434 20 1PZ 0.00108 -0.04965 21 6 C 1S -0.13328 0.12269 22 1PX 0.07117 -0.26160 23 1PY 0.30256 0.01038 24 1PZ 0.02406 0.03585 25 7 H 1S 0.33663 0.32081 26 8 H 1S -0.33644 0.32102 27 9 H 1S 0.15633 -0.08231 28 10 H 1S 0.03263 -0.19159 29 11 H 1S 0.01982 -0.19557 30 12 H 1S -0.15638 -0.08221 31 13 H 1S -0.03274 -0.19157 32 14 H 1S -0.01994 -0.19556 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10379 2 1PX -0.06272 1.04216 3 1PY 0.02538 -0.03100 0.99236 4 1PZ 0.00594 -0.00724 -0.00242 1.02858 5 2 C 1S 0.26151 0.01144 -0.47040 -0.05202 1.10379 6 1PX 0.01146 0.08342 -0.00189 -0.00491 -0.06272 7 1PY 0.47040 0.00187 -0.66740 -0.10357 -0.02538 8 1PZ 0.05202 0.00491 -0.10357 0.25514 -0.00594 9 3 C 1S 0.00145 -0.00692 0.00457 -0.00217 0.32145 10 1PX 0.00210 0.00873 -0.01903 -0.00818 -0.42638 11 1PY -0.01014 0.00912 0.01603 0.00569 0.27208 12 1PZ -0.00253 0.01098 0.00026 -0.00942 -0.00997 13 4 C 1S -0.02509 -0.01516 0.01627 -0.01730 0.00015 14 1PX 0.02167 0.00153 -0.02824 -0.00121 0.00919 15 1PY -0.00860 -0.01959 -0.01547 -0.03517 -0.00282 16 1PZ 0.00872 0.00560 -0.00468 -0.00231 -0.00257 17 5 C 1S 0.00015 -0.01141 0.00316 0.00678 -0.02509 18 1PX 0.00919 0.02707 0.01494 -0.01046 0.02167 19 1PY 0.00282 -0.01784 0.00775 -0.00041 0.00860 20 1PZ 0.00257 -0.00972 0.00805 -0.06768 -0.00872 21 6 C 1S 0.32145 0.44508 0.25149 -0.00879 0.00145 22 1PX -0.42639 -0.40252 -0.33519 0.09396 0.00210 23 1PY -0.27207 -0.33571 -0.06076 -0.08003 0.01014 24 1PZ 0.00997 0.09543 -0.07995 0.93343 0.00252 25 7 H 1S 0.57198 -0.70722 0.35420 0.10619 -0.01845 26 8 H 1S -0.01845 -0.00236 0.02392 -0.00362 0.57198 27 9 H 1S 0.04853 0.00219 -0.07672 -0.01206 -0.01902 28 10 H 1S 0.00326 0.00082 -0.00249 0.00506 0.01127 29 11 H 1S 0.03141 0.02961 0.02999 -0.06741 0.00739 30 12 H 1S -0.01902 -0.01911 -0.00717 0.00100 0.04853 31 13 H 1S 0.01127 0.02346 -0.00253 0.10671 0.00326 32 14 H 1S 0.00739 0.00417 -0.00365 0.00822 0.03141 6 7 8 9 10 6 1PX 1.04216 7 1PY 0.03100 0.99236 8 1PZ 0.00724 -0.00242 1.02858 9 3 C 1S 0.44507 -0.25151 0.00878 1.11354 10 1PX -0.40250 0.33520 -0.09395 0.01197 0.97401 11 1PY 0.33571 -0.06078 -0.08004 -0.06106 -0.00702 12 1PZ -0.09542 -0.07995 0.93343 -0.00692 0.00201 13 4 C 1S -0.01141 -0.00315 -0.00678 0.23052 0.37057 14 1PX 0.02707 -0.01494 0.01046 -0.43378 -0.53481 15 1PY 0.01784 0.00775 -0.00041 -0.19616 -0.29322 16 1PZ 0.00972 0.00805 -0.06768 -0.08578 -0.13166 17 5 C 1S -0.01516 -0.01627 0.01730 0.00131 0.00097 18 1PX 0.00153 0.02824 0.00121 0.00705 0.01102 19 1PY 0.01959 -0.01547 -0.03518 0.00397 0.01418 20 1PZ -0.00560 -0.00468 -0.00231 0.00650 0.00095 21 6 C 1S -0.00692 -0.00457 0.00217 -0.02368 -0.00799 22 1PX 0.00873 0.01903 0.00818 -0.00798 -0.01986 23 1PY -0.00912 0.01603 0.00569 0.01734 0.00260 24 1PZ -0.01098 0.00026 -0.00942 -0.00535 0.04145 25 7 H 1S -0.00236 -0.02392 0.00362 0.03724 -0.04270 26 8 H 1S -0.70723 -0.35418 -0.10618 -0.01907 0.01107 27 9 H 1S -0.01911 0.00717 -0.00100 0.57188 0.02403 28 10 H 1S 0.02346 0.00253 -0.10672 0.00147 -0.00436 29 11 H 1S 0.00417 0.00365 -0.00822 0.03495 0.04240 30 12 H 1S 0.00219 0.07672 0.01206 0.00971 0.00354 31 13 H 1S 0.00082 0.00249 -0.00506 0.00299 0.00933 32 14 H 1S 0.02961 -0.02999 0.06741 -0.00632 0.00299 11 12 13 14 15 11 1PY 1.05070 12 1PZ 0.00398 0.99194 13 4 C 1S 0.21340 0.06821 1.08240 14 1PX -0.32555 -0.11357 0.04222 1.03803 15 1PY -0.06874 -0.04179 -0.01954 -0.03333 1.00233 16 1PZ -0.07626 0.12741 0.01432 -0.01901 0.02135 17 5 C 1S -0.00603 -0.00306 0.20045 -0.02612 0.42680 18 1PX -0.00877 0.01316 -0.02614 0.08718 -0.02206 19 1PY 0.01577 0.01474 -0.42679 0.02204 -0.69723 20 1PZ -0.00453 0.02137 0.10628 -0.00199 0.19389 21 6 C 1S -0.01734 0.00535 0.00131 0.00705 -0.00397 22 1PX -0.00260 -0.04145 0.00097 0.01102 -0.01418 23 1PY 0.00856 0.02037 0.00603 0.00877 0.01577 24 1PZ 0.02037 -0.25065 0.00306 -0.01316 0.01474 25 7 H 1S 0.02850 -0.02041 0.00954 -0.00577 0.00297 26 8 H 1S -0.01484 0.00126 0.04463 -0.07567 -0.03385 27 9 H 1S -0.79460 -0.08110 -0.02162 0.02833 0.01002 28 10 H 1S -0.00590 0.04353 0.50005 0.17967 -0.06952 29 11 H 1S 0.02380 0.02771 -0.00991 0.00838 -0.00794 30 12 H 1S 0.00513 -0.00415 0.03094 -0.00192 0.05991 31 13 H 1S 0.00551 -0.02857 0.00096 -0.00279 -0.00220 32 14 H 1S -0.00273 -0.02995 0.51045 0.59304 -0.38472 16 17 18 19 20 16 1PZ 1.13435 17 5 C 1S -0.10628 1.08240 18 1PX 0.00200 0.04222 1.03803 19 1PY 0.19389 0.01954 0.03333 1.00232 20 1PZ 0.01858 -0.01432 0.01901 0.02135 1.13435 21 6 C 1S -0.00650 0.23051 -0.43377 0.19617 0.08577 22 1PX -0.00095 0.37057 -0.53480 0.29323 0.13165 23 1PY -0.00453 -0.21341 0.32557 -0.06876 -0.07626 24 1PZ 0.02137 -0.06821 0.11356 -0.04179 0.12741 25 7 H 1S -0.00205 0.04463 -0.07567 0.03385 0.01460 26 8 H 1S -0.01460 0.00954 -0.00577 -0.00297 0.00205 27 9 H 1S 0.01049 0.03094 -0.00192 -0.05990 0.01303 28 10 H 1S 0.81970 0.00096 -0.00279 0.00220 -0.01223 29 11 H 1S -0.00165 0.51045 0.59304 0.38471 0.45497 30 12 H 1S -0.01303 -0.02162 0.02833 -0.01002 -0.01049 31 13 H 1S 0.01223 0.50005 0.17968 0.06952 -0.81970 32 14 H 1S -0.45496 -0.00991 0.00838 0.00794 0.00165 21 22 23 24 25 21 6 C 1S 1.11354 22 1PX 0.01197 0.97401 23 1PY 0.06106 0.00702 1.05070 24 1PZ 0.00692 -0.00201 0.00398 0.99194 25 7 H 1S -0.01907 0.01107 0.01484 -0.00126 0.85855 26 8 H 1S 0.03724 -0.04270 -0.02850 0.02041 -0.01067 27 9 H 1S 0.00971 0.00354 -0.00513 0.00415 -0.01298 28 10 H 1S 0.00299 0.00933 -0.00551 0.02857 0.00481 29 11 H 1S -0.00632 0.00299 0.00273 0.02995 -0.00876 30 12 H 1S 0.57188 0.02405 0.79460 0.08109 -0.01486 31 13 H 1S 0.00147 -0.00436 0.00590 -0.04353 -0.00185 32 14 H 1S 0.03495 0.04240 -0.02380 -0.02771 0.00614 26 27 28 29 30 26 8 H 1S 0.85855 27 9 H 1S -0.01486 0.86605 28 10 H 1S -0.00185 0.01378 0.85619 29 11 H 1S 0.00614 -0.01048 -0.02180 0.86503 30 12 H 1S -0.01298 0.01146 0.00135 -0.01093 0.86605 31 13 H 1S 0.00481 0.00135 0.06238 0.02212 0.01378 32 14 H 1S -0.00876 -0.01093 0.02212 0.01480 -0.01048 31 32 31 13 H 1S 0.85619 32 14 H 1S -0.02180 0.86503 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10379 2 1PX 0.00000 1.04216 3 1PY 0.00000 0.00000 0.99236 4 1PZ 0.00000 0.00000 0.00000 1.02858 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10379 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.04216 7 1PY 0.00000 0.99236 8 1PZ 0.00000 0.00000 1.02858 9 3 C 1S 0.00000 0.00000 0.00000 1.11354 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97401 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 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1.08240 14 1PX 0.00000 0.00000 0.00000 1.03803 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00233 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.13435 17 5 C 1S 0.00000 1.08240 18 1PX 0.00000 0.00000 1.03803 19 1PY 0.00000 0.00000 0.00000 1.00232 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13435 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11354 22 1PX 0.00000 0.97401 23 1PY 0.00000 0.00000 1.05070 24 1PZ 0.00000 0.00000 0.00000 0.99194 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85855 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85855 27 9 H 1S 0.00000 0.86605 28 10 H 1S 0.00000 0.00000 0.85619 29 11 H 1S 0.00000 0.00000 0.00000 0.86503 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86605 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.85619 32 14 H 1S 0.00000 0.86503 Gross orbital populations: 1 1 1 C 1S 1.10379 2 1PX 1.04216 3 1PY 0.99236 4 1PZ 1.02858 5 2 C 1S 1.10379 6 1PX 1.04216 7 1PY 0.99236 8 1PZ 1.02858 9 3 C 1S 1.11354 10 1PX 0.97401 11 1PY 1.05070 12 1PZ 0.99194 13 4 C 1S 1.08240 14 1PX 1.03803 15 1PY 1.00233 16 1PZ 1.13435 17 5 C 1S 1.08240 18 1PX 1.03803 19 1PY 1.00232 20 1PZ 1.13435 21 6 C 1S 1.11354 22 1PX 0.97401 23 1PY 1.05070 24 1PZ 0.99194 25 7 H 1S 0.85855 26 8 H 1S 0.85855 27 9 H 1S 0.86605 28 10 H 1S 0.85619 29 11 H 1S 0.86503 30 12 H 1S 0.86605 31 13 H 1S 0.85619 32 14 H 1S 0.86503 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166893 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166893 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130192 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257103 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257103 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130193 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858550 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858550 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866047 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856186 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865029 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866047 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.856186 0.000000 14 H 0.000000 0.865029 Mulliken charges: 1 1 C -0.166893 2 C -0.166893 3 C -0.130192 4 C -0.257103 5 C -0.257103 6 C -0.130193 7 H 0.141450 8 H 0.141450 9 H 0.133953 10 H 0.143814 11 H 0.134971 12 H 0.133953 13 H 0.143814 14 H 0.134971 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025443 2 C -0.025443 3 C 0.003761 4 C 0.021682 5 C 0.021682 6 C 0.003761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7497 Y= 0.0000 Z= 0.0000 Tot= 0.7497 N-N= 1.329129159574D+02 E-N=-2.262907163302D+02 KE=-1.967716896165D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075181 -1.083093 2 O -0.950874 -0.960613 3 O -0.947149 -0.948086 4 O -0.796290 -0.790527 5 O -0.758316 -0.750686 6 O -0.632424 -0.618339 7 O -0.606683 -0.625516 8 O -0.556761 -0.567624 9 O -0.531728 -0.461639 10 O -0.512119 -0.499117 11 O -0.486448 -0.475826 12 O -0.464985 -0.475999 13 O -0.429306 -0.414614 14 O -0.413605 -0.410134 15 O -0.411954 -0.412548 16 O -0.324104 -0.344222 17 V 0.021348 -0.265258 18 V 0.079938 -0.225141 19 V 0.146745 -0.177321 20 V 0.154993 -0.185510 21 V 0.170061 -0.184957 22 V 0.180741 -0.164208 23 V 0.201151 -0.229358 24 V 0.210979 -0.180838 25 V 0.212583 -0.222829 26 V 0.221161 -0.228110 27 V 0.224218 -0.209783 28 V 0.229475 -0.228376 29 V 0.232607 -0.219056 30 V 0.236196 -0.211521 31 V 0.241559 -0.159629 32 V 0.241733 -0.195352 Total kinetic energy from orbitals=-1.967716896165D+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 0.000045222 -0.000010265 0.000064051 2 6 0.000045208 0.000010636 -0.000064020 3 6 0.000024962 -0.000037986 -0.000021571 4 6 -0.000062250 -0.000000382 0.000023475 5 6 -0.000061284 0.000001287 -0.000023631 6 6 0.000024239 0.000037813 0.000021096 7 1 -0.000025936 -0.000013732 -0.000009035 8 1 -0.000025626 0.000013555 0.000009311 9 1 0.000013403 0.000006648 0.000020484 10 1 -0.000010234 -0.000017480 0.000057541 11 1 0.000014686 -0.000014266 0.000065942 12 1 0.000013469 -0.000007029 -0.000020502 13 1 -0.000010235 0.000017233 -0.000057440 14 1 0.000014376 0.000013968 -0.000065701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065942 RMS 0.000033208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060589 RMS 0.000020614 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03705 0.03853 0.05426 Eigenvalues --- 0.05796 0.09483 0.09544 0.09663 0.12225 Eigenvalues --- 0.15991 0.15992 0.16000 0.16000 0.21054 Eigenvalues --- 0.21197 0.21999 0.27767 0.31028 0.31656 Eigenvalues --- 0.32375 0.32375 0.32876 0.32876 0.35135 Eigenvalues --- 0.35135 0.35175 0.35176 0.35482 0.53762 Eigenvalues --- 0.55628 RFO step: Lambda=-2.71724025D-07 EMin= 5.34111244D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027053 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76798 -0.00002 0.00000 -0.00007 -0.00007 2.76791 R2 2.53651 0.00002 0.00000 0.00003 0.00003 2.53655 R3 2.05456 -0.00003 0.00000 -0.00008 -0.00008 2.05448 R4 2.53651 0.00002 0.00000 0.00003 0.00003 2.53655 R5 2.05456 -0.00003 0.00000 -0.00008 -0.00008 2.05448 R6 2.83789 0.00006 0.00000 0.00019 0.00019 2.83808 R7 2.05391 0.00000 0.00000 -0.00001 -0.00001 2.05389 R8 2.91133 0.00003 0.00000 0.00010 0.00010 2.91142 R9 2.10163 -0.00005 0.00000 -0.00016 -0.00016 2.10147 R10 2.09269 -0.00005 0.00000 -0.00015 -0.00015 2.09254 R11 2.83789 0.00006 0.00000 0.00019 0.00019 2.83808 R12 2.09269 -0.00005 0.00000 -0.00015 -0.00015 2.09254 R13 2.10163 -0.00005 0.00000 -0.00016 -0.00016 2.10147 R14 2.05391 -0.00001 0.00000 -0.00002 -0.00002 2.05389 A1 2.10494 0.00001 0.00000 0.00007 0.00007 2.10501 A2 2.04187 0.00000 0.00000 -0.00004 -0.00004 2.04184 A3 2.13637 0.00000 0.00000 -0.00004 -0.00004 2.13633 A4 2.10494 0.00001 0.00000 0.00007 0.00007 2.10501 A5 2.04187 0.00000 0.00000 -0.00004 -0.00004 2.04184 A6 2.13637 0.00000 0.00000 -0.00004 -0.00004 2.13633 A7 2.12762 0.00000 0.00000 0.00006 0.00006 2.12768 A8 2.13639 -0.00002 0.00000 -0.00012 -0.00012 2.13627 A9 2.01873 0.00001 0.00000 0.00007 0.00007 2.01880 A10 1.97854 -0.00001 0.00000 0.00007 0.00007 1.97861 A11 1.88460 -0.00001 0.00000 -0.00009 -0.00009 1.88451 A12 1.92555 0.00002 0.00000 0.00021 0.00021 1.92576 A13 1.91213 0.00001 0.00000 0.00003 0.00003 1.91216 A14 1.90943 0.00001 0.00000 0.00016 0.00016 1.90959 A15 1.84894 -0.00003 0.00000 -0.00042 -0.00042 1.84852 A16 1.97853 -0.00001 0.00000 0.00007 0.00007 1.97861 A17 1.90943 0.00001 0.00000 0.00016 0.00016 1.90959 A18 1.91214 0.00001 0.00000 0.00003 0.00003 1.91216 A19 1.92555 0.00002 0.00000 0.00021 0.00021 1.92575 A20 1.88460 -0.00001 0.00000 -0.00009 -0.00009 1.88451 A21 1.84894 -0.00003 0.00000 -0.00042 -0.00042 1.84852 A22 2.12762 0.00000 0.00000 0.00006 0.00006 2.12768 A23 2.13639 -0.00002 0.00000 -0.00012 -0.00012 2.13627 A24 2.01873 0.00001 0.00000 0.00007 0.00007 2.01880 D1 0.18682 -0.00002 0.00000 -0.00091 -0.00091 0.18591 D2 -2.95288 0.00000 0.00000 -0.00002 -0.00002 -2.95290 D3 -2.95289 0.00000 0.00000 -0.00002 -0.00002 -2.95291 D4 0.19059 0.00002 0.00000 0.00087 0.00087 0.19147 D5 0.02687 0.00001 0.00000 0.00048 0.00048 0.02735 D6 3.13482 0.00002 0.00000 0.00097 0.00097 3.13579 D7 -3.11672 -0.00001 0.00000 -0.00046 -0.00046 -3.11718 D8 -0.00876 0.00000 0.00000 0.00003 0.00003 -0.00873 D9 0.02689 0.00001 0.00000 0.00047 0.00047 0.02735 D10 3.13483 0.00002 0.00000 0.00097 0.00097 3.13580 D11 -3.11670 -0.00001 0.00000 -0.00047 -0.00047 -3.11718 D12 -0.00875 0.00000 0.00000 0.00003 0.00003 -0.00873 D13 -0.40901 0.00000 0.00000 0.00033 0.00033 -0.40868 D14 1.71279 0.00001 0.00000 0.00035 0.00035 1.71314 D15 -2.55726 -0.00001 0.00000 -0.00009 -0.00009 -2.55736 D16 2.76410 0.00000 0.00000 -0.00014 -0.00014 2.76396 D17 -1.39729 0.00001 0.00000 -0.00012 -0.00012 -1.39741 D18 0.61584 -0.00002 0.00000 -0.00056 -0.00056 0.61528 D19 0.57050 -0.00002 0.00000 -0.00072 -0.00072 0.56977 D20 2.72760 0.00000 0.00000 -0.00028 -0.00028 2.72732 D21 -1.53581 -0.00002 0.00000 -0.00068 -0.00068 -1.53649 D22 -1.53581 -0.00002 0.00000 -0.00068 -0.00068 -1.53649 D23 0.62130 0.00001 0.00000 -0.00024 -0.00024 0.62106 D24 2.64107 -0.00001 0.00000 -0.00063 -0.00063 2.64044 D25 2.72761 0.00000 0.00000 -0.00028 -0.00028 2.72732 D26 -1.39847 0.00002 0.00000 0.00016 0.00016 -1.39831 D27 0.62130 0.00001 0.00000 -0.00024 -0.00024 0.62106 D28 -0.40899 0.00000 0.00000 0.00031 0.00031 -0.40867 D29 2.76411 0.00000 0.00000 -0.00014 -0.00014 2.76397 D30 -2.55724 -0.00001 0.00000 -0.00010 -0.00010 -2.55735 D31 0.61586 -0.00002 0.00000 -0.00056 -0.00056 0.61530 D32 1.71281 0.00001 0.00000 0.00033 0.00033 1.71315 D33 -1.39727 0.00001 0.00000 -0.00012 -0.00012 -1.39739 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000758 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-1.358725D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4648 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5017 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.0869 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5406 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1121 -DE/DX = -0.0001 ! ! R10 R(4,14) 1.1074 -DE/DX = -0.0001 ! ! R11 R(5,6) 1.5017 -DE/DX = 0.0001 ! ! R12 R(5,11) 1.1074 -DE/DX = -0.0001 ! ! R13 R(5,13) 1.1121 -DE/DX = -0.0001 ! ! R14 R(6,12) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6042 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.9907 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.405 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6042 -DE/DX = 0.0 ! ! A5 A(1,2,8) 116.9907 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.405 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.9037 -DE/DX = 0.0 ! ! A8 A(2,3,9) 122.4059 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.6646 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.3617 -DE/DX = 0.0 ! ! A11 A(3,4,10) 107.9798 -DE/DX = 0.0 ! ! A12 A(3,4,14) 110.3259 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5571 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.4024 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9364 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.3616 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.4024 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5574 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.3257 -DE/DX = 0.0 ! ! A20 A(6,5,13) 107.9798 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9364 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9038 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.406 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.6645 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 10.704 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.1878 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.188 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 10.9202 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.5393 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.6121 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -178.5747 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.5019 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.5404 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 179.6128 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.5738 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.5014 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -23.4343 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 98.1357 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -146.5205 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 158.3712 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -80.0588 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 35.2851 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 32.6871 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 156.2801 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -87.9954 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -87.9953 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 35.5978 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 151.3222 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 156.2804 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -80.1266 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 35.5979 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -23.4332 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 158.3719 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -146.5192 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 35.2859 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 98.137 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -80.0578 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906114 1.048035 0.000000 2 6 0 -0.906096 -0.407807 0.161311 3 6 0 -2.056345 -1.098885 0.129470 4 6 0 -3.379276 -0.427706 -0.104219 5 6 0 -3.379297 1.067874 0.265530 6 6 0 -2.056379 1.739086 0.031852 7 1 0 0.058292 1.528327 -0.145968 8 1 0 0.058322 -0.888075 0.307273 9 1 0 -2.089787 -2.179635 0.239800 10 1 0 -3.638806 -0.545431 -1.179222 11 1 0 -4.178702 1.586343 -0.298818 12 1 0 -2.089847 2.819837 -0.078467 13 1 0 -3.638842 1.185597 1.340529 14 1 0 -4.178675 -0.946194 0.460118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464752 0.000000 3 C 2.439069 1.342265 0.000000 4 C 2.881875 2.487473 1.501745 0.000000 5 C 2.487475 2.881878 2.542353 1.540608 0.000000 6 C 1.342265 2.439070 2.839649 2.542353 1.501747 7 H 1.087229 2.184738 3.383755 3.955336 3.492616 8 H 2.184737 1.087228 2.132574 3.492613 3.955339 9 H 3.446221 2.132290 1.086882 2.202359 3.494254 10 H 3.375989 3.046912 2.126774 1.112136 2.181148 11 H 3.330000 3.859832 3.449388 2.175625 1.107406 12 H 2.132291 3.446222 3.924378 3.494256 2.202360 13 H 3.046924 3.376002 3.031471 2.181151 1.112135 14 H 3.859833 3.330003 2.153353 1.107405 2.175624 6 7 8 9 10 6 C 0.000000 7 H 2.132574 0.000000 8 H 3.383754 2.458541 0.000000 9 H 3.924377 4.302562 2.507399 0.000000 10 H 3.031467 4.363097 3.999478 2.661523 0.000000 11 H 2.153353 4.240147 4.943932 4.340077 2.368767 12 H 1.086882 2.507400 4.302562 5.009592 3.864708 13 H 2.126776 3.999492 4.363113 3.864707 3.057058 14 H 3.449388 4.943934 4.240151 2.435851 1.771865 11 12 13 14 11 H 0.000000 12 H 2.435852 0.000000 13 H 1.771865 2.661518 0.000000 14 H 2.643809 4.340077 2.368771 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271138 0.727937 0.080657 2 6 0 -1.271156 -0.727905 -0.080654 3 6 0 -0.120907 -1.418984 -0.048813 4 6 0 1.202024 -0.747805 0.184876 5 6 0 1.202045 0.747775 -0.184873 6 6 0 -0.120872 1.418987 0.048805 7 1 0 -2.235544 1.208229 0.226625 8 1 0 -2.235574 -1.208173 -0.226616 9 1 0 -0.087466 -2.499734 -0.159143 10 1 0 1.461554 -0.865530 1.259879 11 1 0 2.001450 1.266243 0.379475 12 1 0 -0.087404 2.499738 0.159124 13 1 0 1.461590 0.865498 -1.259872 14 1 0 2.001423 -1.266294 -0.379461 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833184 5.0091890 2.6465978 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C6H8|GCW114|30-Jan-2017|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||cyclohexadiene_pm6_opt_1_3001||0,1|C,-0.90611353,1.0480 3492,0.|C,-0.90609553,-0.40780708,0.161311|C,-2.05634453,-1.09888508,0 .12947|C,-3.37927553,-0.42770608,-0.104219|C,-3.37929653,1.06787392,0. 26553|C,-2.05637853,1.73908592,0.031852|H,0.05829247,1.52832692,-0.145 968|H,0.05832247,-0.88807508,0.307273|H,-2.08978653,-2.17963508,0.2398 |H,-3.63880553,-0.54543108,-1.179222|H,-4.17870153,1.58634292,-0.29881 8|H,-2.08984653,2.81983692,-0.078467|H,-3.63884153,1.18559692,1.340529 |H,-4.17867453,-0.94619408,0.460118||Version=EM64W-G09RevD.01|State=1- A|HF=0.0310463|RMSD=4.701e-009|RMSF=3.321e-005|Dipole=-0.2949436,-0.00 00018,-0.0000033|PG=C01 [X(C6H8)]||@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 30 16:26:20 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\cyclohexadiene_pm6_opt_1_3001.chk" ----------------------------- cyclohexadiene_pm6_opt_1_3001 ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.90611353,1.04803492,0. C,0,-0.90609553,-0.40780708,0.161311 C,0,-2.05634453,-1.09888508,0.12947 C,0,-3.37927553,-0.42770608,-0.104219 C,0,-3.37929653,1.06787392,0.26553 C,0,-2.05637853,1.73908592,0.031852 H,0,0.05829247,1.52832692,-0.145968 H,0,0.05832247,-0.88807508,0.307273 H,0,-2.08978653,-2.17963508,0.2398 H,0,-3.63880553,-0.54543108,-1.179222 H,0,-4.17870153,1.58634292,-0.298818 H,0,-2.08984653,2.81983692,-0.078467 H,0,-3.63884153,1.18559692,1.340529 H,0,-4.17867453,-0.94619408,0.460118 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4648 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3423 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0872 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3423 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0872 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5017 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0869 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5406 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1121 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.1074 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5017 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1074 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1121 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0869 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6042 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.9907 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 122.405 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6042 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 116.9907 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 122.405 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.9037 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 122.4059 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 115.6646 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.3617 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 107.9798 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 110.3259 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.5571 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.4024 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.9364 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.3616 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.4024 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.5574 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.3257 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 107.9798 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.9364 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.9038 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 122.406 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 115.6645 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 10.704 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.1878 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.188 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 10.9202 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.5393 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.6121 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -178.5747 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.5019 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.5404 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 179.6128 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -178.5738 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.5014 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -23.4343 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 98.1357 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -146.5205 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 158.3712 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -80.0588 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 35.2851 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 32.6871 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 156.2801 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -87.9954 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -87.9953 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 35.5978 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 151.3222 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 156.2804 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -80.1266 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) 35.5979 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -23.4332 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) 158.3719 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -146.5192 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 35.2859 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 98.137 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -80.0578 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906114 1.048035 0.000000 2 6 0 -0.906096 -0.407807 0.161311 3 6 0 -2.056345 -1.098885 0.129470 4 6 0 -3.379276 -0.427706 -0.104219 5 6 0 -3.379297 1.067874 0.265530 6 6 0 -2.056379 1.739086 0.031852 7 1 0 0.058292 1.528327 -0.145968 8 1 0 0.058322 -0.888075 0.307273 9 1 0 -2.089787 -2.179635 0.239800 10 1 0 -3.638806 -0.545431 -1.179222 11 1 0 -4.178702 1.586343 -0.298818 12 1 0 -2.089847 2.819837 -0.078467 13 1 0 -3.638842 1.185597 1.340529 14 1 0 -4.178675 -0.946194 0.460118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464752 0.000000 3 C 2.439069 1.342265 0.000000 4 C 2.881875 2.487473 1.501745 0.000000 5 C 2.487475 2.881878 2.542353 1.540608 0.000000 6 C 1.342265 2.439070 2.839649 2.542353 1.501747 7 H 1.087229 2.184738 3.383755 3.955336 3.492616 8 H 2.184737 1.087228 2.132574 3.492613 3.955339 9 H 3.446221 2.132290 1.086882 2.202359 3.494254 10 H 3.375989 3.046912 2.126774 1.112136 2.181148 11 H 3.330000 3.859832 3.449388 2.175625 1.107406 12 H 2.132291 3.446222 3.924378 3.494256 2.202360 13 H 3.046924 3.376002 3.031471 2.181151 1.112135 14 H 3.859833 3.330003 2.153353 1.107405 2.175624 6 7 8 9 10 6 C 0.000000 7 H 2.132574 0.000000 8 H 3.383754 2.458541 0.000000 9 H 3.924377 4.302562 2.507399 0.000000 10 H 3.031467 4.363097 3.999478 2.661523 0.000000 11 H 2.153353 4.240147 4.943932 4.340077 2.368767 12 H 1.086882 2.507400 4.302562 5.009592 3.864708 13 H 2.126776 3.999492 4.363113 3.864707 3.057058 14 H 3.449388 4.943934 4.240151 2.435851 1.771865 11 12 13 14 11 H 0.000000 12 H 2.435852 0.000000 13 H 1.771865 2.661518 0.000000 14 H 2.643809 4.340077 2.368771 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271138 0.727937 0.080657 2 6 0 -1.271156 -0.727905 -0.080654 3 6 0 -0.120907 -1.418984 -0.048813 4 6 0 1.202024 -0.747805 0.184876 5 6 0 1.202045 0.747775 -0.184873 6 6 0 -0.120872 1.418987 0.048805 7 1 0 -2.235544 1.208229 0.226625 8 1 0 -2.235574 -1.208173 -0.226616 9 1 0 -0.087466 -2.499734 -0.159143 10 1 0 1.461554 -0.865530 1.259879 11 1 0 2.001450 1.266243 0.379475 12 1 0 -0.087404 2.499738 0.159124 13 1 0 1.461590 0.865498 -1.259872 14 1 0 2.001423 -1.266294 -0.379461 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833184 5.0091890 2.6465978 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.402102185548 1.375600715303 0.152419683648 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 -2.402137137814 -1.375541957438 -0.152413928573 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 -0.228481988069 -2.681490854371 -0.092243158776 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 2.271495726706 -1.413147209862 0.349365051492 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 2.271536373732 1.413089399945 -0.349359296417 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -0.228415910441 2.681497108678 0.092228126864 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -4.224565097272 2.283221679954 0.428259227814 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -4.224623344611 -2.283116326984 -0.428242134382 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -0.165286462464 -4.723812394015 -0.300736643017 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 2.761936274188 -1.635615385928 2.380826313522 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 3.782193226755 2.392853303721 0.717103867225 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -0.165169860494 4.723820494975 0.300700824118 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 2.762005418676 1.635553462405 -2.380812999543 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.782140573832 -2.392948047661 -0.717077325163 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9129159574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\cyclohexadiene_pm6_opt_1_3001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310462924679E-01 A.U. after 2 cycles NFock= 1 Conv=0.60D-09 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.98D-01 Max=3.19D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.16D-02 Max=2.12D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.19D-03 Max=4.85D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.02D-03 Max=6.81D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.36D-05 Max=4.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.32D-05 Max=6.01D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.67D-06 Max=6.22D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.15D-07 Max=1.13D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=2.66D-08 Max=1.12D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.19D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07518 -0.95087 -0.94715 -0.79629 -0.75832 Alpha occ. eigenvalues -- -0.63242 -0.60668 -0.55676 -0.53173 -0.51212 Alpha occ. eigenvalues -- -0.48645 -0.46498 -0.42931 -0.41360 -0.41195 Alpha occ. eigenvalues -- -0.32410 Alpha virt. eigenvalues -- 0.02135 0.07994 0.14675 0.15499 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20115 0.21098 0.21258 0.22116 Alpha virt. eigenvalues -- 0.22422 0.22948 0.23261 0.23620 0.24156 Alpha virt. eigenvalues -- 0.24173 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07518 -0.95087 -0.94715 -0.79629 -0.75832 1 1 C 1S 0.34930 0.41098 0.26873 0.28009 -0.21035 2 1PX 0.12160 -0.01926 0.11020 -0.00449 0.23637 3 1PY -0.04468 -0.07122 0.18268 0.17510 0.24205 4 1PZ -0.01273 -0.00815 0.00239 0.02986 0.01012 5 2 C 1S 0.34930 0.41098 -0.26873 -0.28009 -0.21035 6 1PX 0.12160 -0.01926 -0.11020 0.00450 0.23637 7 1PY 0.04468 0.07122 0.18268 0.17510 -0.24205 8 1PZ 0.01273 0.00815 0.00239 0.02986 -0.01012 9 3 C 1S 0.36472 0.07072 -0.47018 -0.02802 0.36306 10 1PX -0.00565 -0.23051 0.03377 0.31094 0.01524 11 1PY 0.12127 0.02924 -0.00388 -0.01221 -0.14843 12 1PZ 0.01141 -0.01593 -0.00727 0.05002 -0.01073 13 4 C 1S 0.37222 -0.39231 -0.22979 0.36236 -0.14259 14 1PX -0.08404 -0.07805 0.08289 0.03383 -0.18515 15 1PY 0.05425 -0.07259 0.14035 -0.19049 -0.16082 16 1PZ -0.02391 0.01458 0.00015 0.05621 -0.00514 17 5 C 1S 0.37222 -0.39231 0.22979 -0.36236 -0.14259 18 1PX -0.08404 -0.07805 -0.08288 -0.03384 -0.18515 19 1PY -0.05425 0.07259 0.14035 -0.19049 0.16082 20 1PZ 0.02391 -0.01458 0.00015 0.05621 0.00514 21 6 C 1S 0.36472 0.07071 0.47018 0.02802 0.36306 22 1PX -0.00566 -0.23051 -0.03377 -0.31094 0.01524 23 1PY -0.12127 -0.02924 -0.00388 -0.01220 0.14843 24 1PZ -0.01141 0.01593 -0.00727 0.05002 0.01072 25 7 H 1S 0.10391 0.18169 0.11465 0.17475 -0.15798 26 8 H 1S 0.10391 0.18169 -0.11465 -0.17475 -0.15798 27 9 H 1S 0.11484 0.01529 -0.21442 -0.00140 0.25552 28 10 H 1S 0.14654 -0.17426 -0.10000 0.20726 -0.08265 29 11 H 1S 0.13628 -0.19301 0.10721 -0.21086 -0.09708 30 12 H 1S 0.11484 0.01529 0.21442 0.00139 0.25552 31 13 H 1S 0.14654 -0.17426 0.10000 -0.20726 -0.08265 32 14 H 1S 0.13628 -0.19301 -0.10722 0.21086 -0.09708 6 7 8 9 10 O O O O O Eigenvalues -- -0.63242 -0.60668 -0.55676 -0.53173 -0.51212 1 1 C 1S -0.04096 -0.20909 0.11579 0.00196 -0.03960 2 1PX 0.32156 0.14073 -0.16132 -0.22059 -0.29790 3 1PY -0.18841 -0.10370 0.03918 -0.33089 0.01682 4 1PZ -0.03530 0.02571 0.15475 -0.04173 0.04533 5 2 C 1S -0.04096 0.20909 -0.11579 0.00196 0.03960 6 1PX 0.32157 -0.14074 0.16132 -0.22058 0.29791 7 1PY 0.18840 -0.10370 0.03917 0.33090 0.01680 8 1PZ 0.03530 0.02571 0.15474 0.04173 0.04533 9 3 C 1S -0.03061 -0.20383 0.12614 0.02742 0.06119 10 1PX 0.01822 -0.12282 -0.03431 0.40119 -0.02339 11 1PY 0.34722 0.17809 -0.07080 -0.04382 0.46609 12 1PZ 0.03086 0.10282 0.16508 0.08010 0.03253 13 4 C 1S -0.01657 0.15893 -0.09276 -0.00268 0.04642 14 1PX -0.23734 0.13161 -0.17398 -0.28012 -0.16776 15 1PY 0.14465 0.01458 0.13007 -0.28186 -0.01799 16 1PZ -0.01268 0.31048 0.38921 0.05214 -0.11695 17 5 C 1S -0.01657 -0.15893 0.09276 -0.00268 -0.04642 18 1PX -0.23734 -0.13161 0.17399 -0.28011 0.16776 19 1PY -0.14465 0.01459 0.13007 0.28187 -0.01800 20 1PZ 0.01268 0.31047 0.38921 -0.05214 -0.11696 21 6 C 1S -0.03060 0.20383 -0.12614 0.02742 -0.06119 22 1PX 0.01821 0.12282 0.03431 0.40120 0.02339 23 1PY -0.34722 0.17809 -0.07080 0.04382 0.46609 24 1PZ -0.03086 0.10282 0.16508 -0.08010 0.03252 25 7 H 1S -0.26175 -0.21531 0.18725 0.03742 0.18078 26 8 H 1S -0.26175 0.21531 -0.18725 0.03742 -0.18078 27 9 H 1S -0.24142 -0.23246 0.10369 0.05357 -0.31622 28 10 H 1S -0.06583 0.29284 0.17913 0.00795 -0.08658 29 11 H 1S -0.16302 -0.02839 0.31711 -0.07134 0.01700 30 12 H 1S -0.24142 0.23246 -0.10369 0.05358 0.31622 31 13 H 1S -0.06583 -0.29284 -0.17913 0.00795 0.08658 32 14 H 1S -0.16302 0.02839 -0.31710 -0.07134 -0.01700 11 12 13 14 15 O O O O O Eigenvalues -- -0.48645 -0.46498 -0.42931 -0.41360 -0.41195 1 1 C 1S -0.06575 -0.00482 0.03302 0.01168 -0.01105 2 1PX -0.23776 0.01037 -0.29551 0.02727 0.07498 3 1PY 0.27297 0.14378 -0.01450 -0.32686 -0.06661 4 1PZ 0.05066 -0.08856 0.02179 -0.06164 0.54118 5 2 C 1S -0.06575 -0.00482 -0.03302 0.01167 0.01106 6 1PX -0.23776 0.01036 0.29551 0.02731 -0.07496 7 1PY -0.27297 -0.14378 -0.01451 0.32689 -0.06645 8 1PZ -0.05066 0.08856 0.02179 0.06138 0.54121 9 3 C 1S 0.01140 -0.02650 -0.02617 -0.00304 -0.02378 10 1PX 0.09262 -0.09924 -0.36441 -0.05660 -0.03223 11 1PY 0.03142 0.03967 -0.08593 -0.30992 -0.05752 12 1PZ -0.00181 0.22092 -0.07299 0.00276 0.37223 13 4 C 1S 0.08623 -0.00599 -0.01219 -0.00234 -0.01453 14 1PX -0.30849 -0.02514 0.38992 0.05532 0.04390 15 1PY 0.36737 -0.09152 0.02979 0.38144 -0.04403 16 1PZ -0.04505 0.48288 0.01733 0.11111 -0.15235 17 5 C 1S 0.08623 -0.00599 0.01219 -0.00234 0.01453 18 1PX -0.30850 -0.02513 -0.38992 0.05534 -0.04387 19 1PY -0.36736 0.09152 0.02980 -0.38142 -0.04421 20 1PZ 0.04505 -0.48288 0.01732 -0.11103 -0.15240 21 6 C 1S 0.01140 -0.02649 0.02617 -0.00306 0.02377 22 1PX 0.09261 -0.09924 0.36441 -0.05661 0.03220 23 1PY -0.03142 -0.03968 -0.08594 0.30995 -0.05738 24 1PZ 0.00181 -0.22092 -0.07299 -0.00294 0.37223 25 7 H 1S 0.22445 0.02972 0.24240 -0.14804 -0.02767 26 8 H 1S 0.22445 0.02972 -0.24240 -0.14805 0.02760 27 9 H 1S -0.01835 -0.07094 0.05369 0.27227 0.00078 28 10 H 1S -0.07106 0.36251 0.07749 0.06730 -0.11894 29 11 H 1S -0.23877 -0.17572 -0.20902 -0.16654 -0.10615 30 12 H 1S -0.01835 -0.07094 -0.05369 0.27227 -0.00065 31 13 H 1S -0.07106 0.36251 -0.07749 0.06725 0.11897 32 14 H 1S -0.23877 -0.17572 0.20902 -0.16660 0.10607 16 17 18 19 20 O V V V V Eigenvalues -- -0.32410 0.02135 0.07994 0.14675 0.15499 1 1 C 1S -0.00159 0.00092 0.00038 -0.04305 -0.01227 2 1PX -0.03041 -0.04220 0.05705 0.01188 0.11585 3 1PY 0.04763 0.04465 -0.05951 0.20460 0.01876 4 1PZ -0.41934 -0.41480 0.54848 0.00415 -0.02018 5 2 C 1S -0.00159 -0.00092 0.00038 0.04305 -0.01227 6 1PX -0.03040 0.04220 0.05705 -0.01187 0.11585 7 1PY -0.04763 0.04465 0.05951 0.20461 -0.01876 8 1PZ 0.41934 -0.41480 -0.54848 0.00414 0.02018 9 3 C 1S 0.01012 0.00169 -0.00835 0.08857 0.18847 10 1PX -0.04712 -0.06798 -0.02728 0.11916 0.39922 11 1PY -0.04294 -0.05675 -0.04886 0.16475 0.15511 12 1PZ 0.50395 0.54964 0.42513 0.07048 0.04852 13 4 C 1S 0.01284 -0.02398 0.00914 0.11216 -0.13859 14 1PX 0.01434 0.00087 0.00354 0.12479 0.41390 15 1PY 0.04024 -0.04865 0.02000 0.57424 0.12552 16 1PZ -0.16649 -0.01305 -0.00301 -0.07706 0.07859 17 5 C 1S 0.01285 0.02399 0.00914 -0.11216 -0.13859 18 1PX 0.01434 -0.00087 0.00354 -0.12479 0.41390 19 1PY -0.04024 -0.04865 -0.02001 0.57425 -0.12551 20 1PZ 0.16649 -0.01305 0.00301 -0.07706 -0.07859 21 6 C 1S 0.01012 -0.00169 -0.00835 -0.08857 0.18847 22 1PX -0.04712 0.06798 -0.02728 -0.11916 0.39922 23 1PY 0.04293 -0.05675 0.04886 0.16476 -0.15512 24 1PZ -0.50395 0.54964 -0.42513 0.07047 -0.04851 25 7 H 1S -0.01078 0.01367 0.01829 -0.07491 0.16279 26 8 H 1S -0.01078 -0.01367 0.01829 0.07491 0.16279 27 9 H 1S -0.00320 -0.00758 0.00712 0.15726 -0.00689 28 10 H 1S -0.15995 -0.08549 -0.07691 0.01992 -0.06996 29 11 H 1S 0.08608 -0.05960 0.04040 -0.08591 -0.14308 30 12 H 1S -0.00320 0.00758 0.00712 -0.15726 -0.00689 31 13 H 1S -0.15995 0.08549 -0.07691 -0.01992 -0.06996 32 14 H 1S 0.08608 0.05960 0.04040 0.08591 -0.14308 21 22 23 24 25 V V V V V Eigenvalues -- 0.17006 0.18074 0.20115 0.21098 0.21258 1 1 C 1S -0.18635 -0.15545 0.06290 0.16974 -0.04926 2 1PX -0.05139 0.11396 0.06028 0.31874 0.29555 3 1PY 0.35373 0.42329 -0.02566 0.10216 -0.00477 4 1PZ 0.05452 0.03677 0.01402 -0.01518 -0.05775 5 2 C 1S 0.18635 0.15545 -0.06291 0.16974 -0.04926 6 1PX 0.05140 -0.11395 -0.06028 0.31874 0.29555 7 1PY 0.35373 0.42330 -0.02566 -0.10217 0.00476 8 1PZ 0.05452 0.03677 0.01402 0.01518 0.05775 9 3 C 1S 0.10603 -0.13969 -0.01495 -0.23342 -0.28316 10 1PX 0.18734 -0.33455 -0.09096 0.13769 0.07082 11 1PY 0.14813 0.02648 0.02006 -0.30120 0.07435 12 1PZ 0.00217 -0.02548 -0.07179 0.00360 -0.01945 13 4 C 1S -0.25615 0.10154 0.04401 0.14719 -0.05401 14 1PX 0.26865 -0.26783 -0.21433 0.00448 -0.16340 15 1PY -0.24332 -0.10127 0.07826 -0.12541 0.05850 16 1PZ 0.20670 -0.11188 0.38277 -0.22030 0.18766 17 5 C 1S 0.25615 -0.10154 -0.04401 0.14719 -0.05401 18 1PX -0.26865 0.26783 0.21433 0.00448 -0.16340 19 1PY -0.24332 -0.10128 0.07825 0.12541 -0.05850 20 1PZ 0.20669 -0.11187 0.38277 0.22030 -0.18766 21 6 C 1S -0.10603 0.13969 0.01496 -0.23342 -0.28316 22 1PX -0.18734 0.33454 0.09096 0.13770 0.07082 23 1PY 0.14814 0.02648 0.02005 0.30119 -0.07435 24 1PZ 0.00217 -0.02548 -0.07179 -0.00361 0.01945 25 7 H 1S -0.08288 0.04928 0.01330 0.10468 0.29951 26 8 H 1S 0.08288 -0.04928 -0.01330 0.10468 0.29951 27 9 H 1S 0.06703 0.17815 0.02589 -0.10773 0.27582 28 10 H 1S -0.12314 0.10271 -0.37278 0.10162 -0.10877 29 11 H 1S -0.00320 -0.00073 -0.37038 -0.27553 0.26438 30 12 H 1S -0.06703 -0.17815 -0.02589 -0.10773 0.27582 31 13 H 1S 0.12313 -0.10271 0.37278 0.10162 -0.10876 32 14 H 1S 0.00320 0.00073 0.37038 -0.27553 0.26438 26 27 28 29 30 V V V V V Eigenvalues -- 0.22116 0.22422 0.22948 0.23261 0.23620 1 1 C 1S 0.37796 -0.15446 0.11150 0.27857 0.00642 2 1PX 0.07930 -0.01391 -0.09912 -0.12238 -0.15839 3 1PY 0.13416 -0.08550 0.10553 -0.07818 -0.15221 4 1PZ 0.01047 0.01382 0.01877 0.00100 -0.00740 5 2 C 1S -0.37795 -0.15446 0.11151 -0.27857 -0.00642 6 1PX -0.07930 -0.01391 -0.09912 0.12237 0.15839 7 1PY 0.13416 0.08550 -0.10553 -0.07818 -0.15221 8 1PZ 0.01047 -0.01382 -0.01877 0.00100 -0.00741 9 3 C 1S 0.30296 -0.04316 -0.20093 -0.13994 -0.21847 10 1PX -0.20331 -0.09263 -0.01899 -0.11727 0.13137 11 1PY 0.04715 0.24731 0.23557 0.24994 0.15982 12 1PZ -0.01211 0.06651 0.01295 0.01599 0.02869 13 4 C 1S -0.18559 -0.14388 0.23999 0.19691 -0.32603 14 1PX -0.03045 0.02026 0.12227 0.10602 -0.17934 15 1PY -0.01212 -0.02722 -0.14500 -0.11465 -0.01917 16 1PZ -0.03919 -0.35415 0.05686 0.02133 -0.04376 17 5 C 1S 0.18560 -0.14388 0.23999 -0.19691 0.32603 18 1PX 0.03046 0.02026 0.12227 -0.10602 0.17934 19 1PY -0.01212 0.02723 0.14500 -0.11465 -0.01917 20 1PZ -0.03919 0.35415 -0.05687 0.02134 -0.04376 21 6 C 1S -0.30296 -0.04316 -0.20093 0.13993 0.21847 22 1PX 0.20331 -0.09264 -0.01900 0.11728 -0.13137 23 1PY 0.04714 -0.24732 -0.23558 0.24992 0.15983 24 1PZ -0.01211 -0.06651 -0.01295 0.01599 0.02869 25 7 H 1S -0.28662 0.13047 -0.20129 -0.26072 -0.06356 26 8 H 1S 0.28662 0.13047 -0.20130 0.26072 0.06357 27 9 H 1S -0.18386 0.25420 0.34850 0.30891 0.26644 28 10 H 1S 0.16699 0.38903 -0.22215 -0.17067 0.26661 29 11 H 1S -0.12792 -0.11025 -0.24844 0.22162 -0.27101 30 12 H 1S 0.18386 0.25421 0.34851 -0.30890 -0.26644 31 13 H 1S -0.16700 0.38902 -0.22216 0.17068 -0.26661 32 14 H 1S 0.12792 -0.11025 -0.24844 -0.22162 0.27101 31 32 V V Eigenvalues -- 0.24156 0.24173 1 1 C 1S 0.06499 -0.30167 2 1PX 0.43908 0.05430 3 1PY -0.15061 -0.22856 4 1PZ -0.04803 -0.03590 5 2 C 1S -0.06517 -0.30164 6 1PX -0.43906 0.05457 7 1PY -0.15046 0.22865 8 1PZ -0.04801 0.03593 9 3 C 1S 0.13335 0.12261 10 1PX -0.07132 -0.26156 11 1PY 0.30256 -0.01056 12 1PZ 0.02404 -0.03586 13 4 C 1S -0.09472 0.23903 14 1PX 0.11201 0.07274 15 1PY -0.04855 -0.13431 16 1PZ 0.00111 0.04965 17 5 C 1S 0.09487 0.23897 18 1PX -0.11197 0.07281 19 1PY -0.04847 0.13434 20 1PZ 0.00108 -0.04965 21 6 C 1S -0.13328 0.12269 22 1PX 0.07117 -0.26160 23 1PY 0.30256 0.01038 24 1PZ 0.02406 0.03585 25 7 H 1S 0.33663 0.32081 26 8 H 1S -0.33644 0.32102 27 9 H 1S 0.15633 -0.08231 28 10 H 1S 0.03263 -0.19159 29 11 H 1S 0.01982 -0.19557 30 12 H 1S -0.15638 -0.08221 31 13 H 1S -0.03274 -0.19157 32 14 H 1S -0.01994 -0.19556 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10379 2 1PX -0.06272 1.04216 3 1PY 0.02538 -0.03100 0.99236 4 1PZ 0.00594 -0.00724 -0.00242 1.02858 5 2 C 1S 0.26151 0.01144 -0.47040 -0.05202 1.10379 6 1PX 0.01146 0.08342 -0.00189 -0.00491 -0.06272 7 1PY 0.47040 0.00187 -0.66740 -0.10357 -0.02538 8 1PZ 0.05202 0.00491 -0.10357 0.25514 -0.00594 9 3 C 1S 0.00145 -0.00692 0.00457 -0.00217 0.32145 10 1PX 0.00210 0.00873 -0.01903 -0.00818 -0.42638 11 1PY -0.01014 0.00912 0.01603 0.00569 0.27208 12 1PZ -0.00253 0.01098 0.00026 -0.00942 -0.00997 13 4 C 1S -0.02509 -0.01516 0.01627 -0.01730 0.00015 14 1PX 0.02167 0.00153 -0.02824 -0.00121 0.00919 15 1PY -0.00860 -0.01959 -0.01547 -0.03517 -0.00282 16 1PZ 0.00872 0.00560 -0.00468 -0.00231 -0.00257 17 5 C 1S 0.00015 -0.01141 0.00316 0.00678 -0.02509 18 1PX 0.00919 0.02707 0.01494 -0.01046 0.02167 19 1PY 0.00282 -0.01784 0.00775 -0.00041 0.00860 20 1PZ 0.00257 -0.00972 0.00805 -0.06768 -0.00872 21 6 C 1S 0.32145 0.44508 0.25149 -0.00879 0.00145 22 1PX -0.42639 -0.40252 -0.33519 0.09396 0.00210 23 1PY -0.27207 -0.33571 -0.06076 -0.08003 0.01014 24 1PZ 0.00997 0.09543 -0.07995 0.93343 0.00252 25 7 H 1S 0.57198 -0.70722 0.35420 0.10619 -0.01845 26 8 H 1S -0.01845 -0.00236 0.02392 -0.00362 0.57198 27 9 H 1S 0.04853 0.00219 -0.07672 -0.01206 -0.01902 28 10 H 1S 0.00326 0.00082 -0.00249 0.00506 0.01127 29 11 H 1S 0.03141 0.02961 0.02999 -0.06741 0.00739 30 12 H 1S -0.01902 -0.01911 -0.00717 0.00100 0.04853 31 13 H 1S 0.01127 0.02346 -0.00253 0.10671 0.00326 32 14 H 1S 0.00739 0.00417 -0.00365 0.00822 0.03141 6 7 8 9 10 6 1PX 1.04216 7 1PY 0.03100 0.99236 8 1PZ 0.00724 -0.00242 1.02858 9 3 C 1S 0.44507 -0.25151 0.00878 1.11354 10 1PX -0.40250 0.33520 -0.09395 0.01197 0.97401 11 1PY 0.33571 -0.06078 -0.08004 -0.06106 -0.00702 12 1PZ -0.09542 -0.07995 0.93343 -0.00692 0.00201 13 4 C 1S -0.01141 -0.00315 -0.00678 0.23052 0.37057 14 1PX 0.02707 -0.01494 0.01046 -0.43378 -0.53481 15 1PY 0.01784 0.00775 -0.00041 -0.19616 -0.29322 16 1PZ 0.00972 0.00805 -0.06768 -0.08578 -0.13166 17 5 C 1S -0.01516 -0.01627 0.01730 0.00131 0.00097 18 1PX 0.00153 0.02824 0.00121 0.00705 0.01102 19 1PY 0.01959 -0.01547 -0.03518 0.00397 0.01418 20 1PZ -0.00560 -0.00468 -0.00231 0.00650 0.00095 21 6 C 1S -0.00692 -0.00457 0.00217 -0.02368 -0.00799 22 1PX 0.00873 0.01903 0.00818 -0.00798 -0.01986 23 1PY -0.00912 0.01603 0.00569 0.01734 0.00260 24 1PZ -0.01098 0.00026 -0.00942 -0.00535 0.04145 25 7 H 1S -0.00236 -0.02392 0.00362 0.03724 -0.04270 26 8 H 1S -0.70723 -0.35418 -0.10618 -0.01907 0.01107 27 9 H 1S -0.01911 0.00717 -0.00100 0.57188 0.02403 28 10 H 1S 0.02346 0.00253 -0.10672 0.00147 -0.00436 29 11 H 1S 0.00417 0.00365 -0.00822 0.03495 0.04240 30 12 H 1S 0.00219 0.07672 0.01206 0.00971 0.00354 31 13 H 1S 0.00082 0.00249 -0.00506 0.00299 0.00933 32 14 H 1S 0.02961 -0.02999 0.06741 -0.00632 0.00299 11 12 13 14 15 11 1PY 1.05070 12 1PZ 0.00398 0.99194 13 4 C 1S 0.21340 0.06821 1.08240 14 1PX -0.32555 -0.11357 0.04222 1.03803 15 1PY -0.06874 -0.04179 -0.01954 -0.03333 1.00233 16 1PZ -0.07626 0.12741 0.01432 -0.01901 0.02135 17 5 C 1S -0.00603 -0.00306 0.20045 -0.02612 0.42680 18 1PX -0.00877 0.01316 -0.02614 0.08718 -0.02206 19 1PY 0.01577 0.01474 -0.42679 0.02204 -0.69723 20 1PZ -0.00453 0.02137 0.10628 -0.00199 0.19389 21 6 C 1S -0.01734 0.00535 0.00131 0.00705 -0.00397 22 1PX -0.00260 -0.04145 0.00097 0.01102 -0.01418 23 1PY 0.00856 0.02037 0.00603 0.00877 0.01577 24 1PZ 0.02037 -0.25065 0.00306 -0.01316 0.01474 25 7 H 1S 0.02850 -0.02041 0.00954 -0.00577 0.00297 26 8 H 1S -0.01484 0.00126 0.04463 -0.07567 -0.03385 27 9 H 1S -0.79460 -0.08110 -0.02162 0.02833 0.01002 28 10 H 1S -0.00590 0.04353 0.50005 0.17967 -0.06952 29 11 H 1S 0.02380 0.02771 -0.00991 0.00838 -0.00794 30 12 H 1S 0.00513 -0.00415 0.03094 -0.00192 0.05991 31 13 H 1S 0.00551 -0.02857 0.00096 -0.00279 -0.00220 32 14 H 1S -0.00273 -0.02995 0.51045 0.59304 -0.38472 16 17 18 19 20 16 1PZ 1.13435 17 5 C 1S -0.10628 1.08240 18 1PX 0.00200 0.04222 1.03803 19 1PY 0.19389 0.01954 0.03333 1.00232 20 1PZ 0.01858 -0.01432 0.01901 0.02135 1.13435 21 6 C 1S -0.00650 0.23051 -0.43377 0.19617 0.08577 22 1PX -0.00095 0.37057 -0.53480 0.29323 0.13165 23 1PY -0.00453 -0.21341 0.32557 -0.06876 -0.07626 24 1PZ 0.02137 -0.06821 0.11356 -0.04179 0.12741 25 7 H 1S -0.00205 0.04463 -0.07567 0.03385 0.01460 26 8 H 1S -0.01460 0.00954 -0.00577 -0.00297 0.00205 27 9 H 1S 0.01049 0.03094 -0.00192 -0.05990 0.01303 28 10 H 1S 0.81970 0.00096 -0.00279 0.00220 -0.01223 29 11 H 1S -0.00165 0.51045 0.59304 0.38471 0.45497 30 12 H 1S -0.01303 -0.02162 0.02833 -0.01002 -0.01049 31 13 H 1S 0.01223 0.50005 0.17968 0.06952 -0.81970 32 14 H 1S -0.45496 -0.00991 0.00838 0.00794 0.00165 21 22 23 24 25 21 6 C 1S 1.11354 22 1PX 0.01197 0.97401 23 1PY 0.06106 0.00702 1.05070 24 1PZ 0.00692 -0.00201 0.00398 0.99194 25 7 H 1S -0.01907 0.01107 0.01484 -0.00126 0.85855 26 8 H 1S 0.03724 -0.04270 -0.02850 0.02041 -0.01067 27 9 H 1S 0.00971 0.00354 -0.00513 0.00415 -0.01298 28 10 H 1S 0.00299 0.00933 -0.00551 0.02857 0.00481 29 11 H 1S -0.00632 0.00299 0.00273 0.02995 -0.00876 30 12 H 1S 0.57188 0.02405 0.79460 0.08109 -0.01486 31 13 H 1S 0.00147 -0.00436 0.00590 -0.04353 -0.00185 32 14 H 1S 0.03495 0.04240 -0.02380 -0.02771 0.00614 26 27 28 29 30 26 8 H 1S 0.85855 27 9 H 1S -0.01486 0.86605 28 10 H 1S -0.00185 0.01378 0.85619 29 11 H 1S 0.00614 -0.01048 -0.02180 0.86503 30 12 H 1S -0.01298 0.01146 0.00135 -0.01093 0.86605 31 13 H 1S 0.00481 0.00135 0.06238 0.02212 0.01378 32 14 H 1S -0.00876 -0.01093 0.02212 0.01480 -0.01048 31 32 31 13 H 1S 0.85619 32 14 H 1S -0.02180 0.86503 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10379 2 1PX 0.00000 1.04216 3 1PY 0.00000 0.00000 0.99236 4 1PZ 0.00000 0.00000 0.00000 1.02858 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10379 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.04216 7 1PY 0.00000 0.99236 8 1PZ 0.00000 0.00000 1.02858 9 3 C 1S 0.00000 0.00000 0.00000 1.11354 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97401 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.05070 12 1PZ 0.00000 0.99194 13 4 C 1S 0.00000 0.00000 1.08240 14 1PX 0.00000 0.00000 0.00000 1.03803 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00233 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.13435 17 5 C 1S 0.00000 1.08240 18 1PX 0.00000 0.00000 1.03803 19 1PY 0.00000 0.00000 0.00000 1.00232 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13435 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11354 22 1PX 0.00000 0.97401 23 1PY 0.00000 0.00000 1.05070 24 1PZ 0.00000 0.00000 0.00000 0.99194 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85855 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85855 27 9 H 1S 0.00000 0.86605 28 10 H 1S 0.00000 0.00000 0.85619 29 11 H 1S 0.00000 0.00000 0.00000 0.86503 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86605 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.85619 32 14 H 1S 0.00000 0.86503 Gross orbital populations: 1 1 1 C 1S 1.10379 2 1PX 1.04216 3 1PY 0.99236 4 1PZ 1.02858 5 2 C 1S 1.10379 6 1PX 1.04216 7 1PY 0.99236 8 1PZ 1.02858 9 3 C 1S 1.11354 10 1PX 0.97401 11 1PY 1.05070 12 1PZ 0.99194 13 4 C 1S 1.08240 14 1PX 1.03803 15 1PY 1.00233 16 1PZ 1.13435 17 5 C 1S 1.08240 18 1PX 1.03803 19 1PY 1.00232 20 1PZ 1.13435 21 6 C 1S 1.11354 22 1PX 0.97401 23 1PY 1.05070 24 1PZ 0.99194 25 7 H 1S 0.85855 26 8 H 1S 0.85855 27 9 H 1S 0.86605 28 10 H 1S 0.85619 29 11 H 1S 0.86503 30 12 H 1S 0.86605 31 13 H 1S 0.85619 32 14 H 1S 0.86503 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166893 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166893 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130192 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257103 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257103 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130193 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858550 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858550 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866047 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856186 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865029 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866047 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.856186 0.000000 14 H 0.000000 0.865029 Mulliken charges: 1 1 C -0.166893 2 C -0.166893 3 C -0.130192 4 C -0.257103 5 C -0.257103 6 C -0.130193 7 H 0.141450 8 H 0.141450 9 H 0.133953 10 H 0.143814 11 H 0.134971 12 H 0.133953 13 H 0.143814 14 H 0.134971 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025443 2 C -0.025443 3 C 0.003761 4 C 0.021682 5 C 0.021682 6 C 0.003761 APT charges: 1 1 C -0.193138 2 C -0.193138 3 C -0.114471 4 C -0.292157 5 C -0.292157 6 C -0.114472 7 H 0.161465 8 H 0.161465 9 H 0.156628 10 H 0.141409 11 H 0.140265 12 H 0.156628 13 H 0.141409 14 H 0.140265 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031673 2 C -0.031673 3 C 0.042156 4 C -0.010483 5 C -0.010482 6 C 0.042156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7497 Y= 0.0000 Z= 0.0000 Tot= 0.7497 N-N= 1.329129159574D+02 E-N=-2.262907163362D+02 KE=-1.967716896095D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075181 -1.083093 2 O -0.950874 -0.960613 3 O -0.947149 -0.948086 4 O -0.796290 -0.790527 5 O -0.758316 -0.750686 6 O -0.632424 -0.618339 7 O -0.606683 -0.625516 8 O -0.556761 -0.567624 9 O -0.531728 -0.461639 10 O -0.512119 -0.499117 11 O -0.486448 -0.475826 12 O -0.464985 -0.475999 13 O -0.429306 -0.414614 14 O -0.413605 -0.410134 15 O -0.411954 -0.412548 16 O -0.324104 -0.344222 17 V 0.021348 -0.265258 18 V 0.079938 -0.225141 19 V 0.146745 -0.177321 20 V 0.154993 -0.185510 21 V 0.170061 -0.184957 22 V 0.180741 -0.164208 23 V 0.201151 -0.229358 24 V 0.210979 -0.180838 25 V 0.212583 -0.222829 26 V 0.221161 -0.228110 27 V 0.224218 -0.209783 28 V 0.229475 -0.228376 29 V 0.232607 -0.219056 30 V 0.236196 -0.211521 31 V 0.241559 -0.159629 32 V 0.241733 -0.195352 Total kinetic energy from orbitals=-1.967716896095D+01 Exact polarizability: 58.328 0.000 57.138 0.000 0.103 20.324 Approx polarizability: 45.757 0.000 38.546 0.000 0.675 13.672 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 --- -3.9797 -0.1907 -0.0271 0.0086 3.1697 5.0852 Low frequencies --- 120.9826 268.3569 437.9258 Diagonal vibrational polarizability: 2.9308076 2.0000883 7.3752233 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 120.9823 268.3569 437.9258 Red. masses -- 1.7168 2.1109 1.9541 Frc consts -- 0.0148 0.0896 0.2208 IR Inten -- 0.4881 0.3581 0.1416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.08 0.01 -0.01 0.12 0.01 -0.02 0.17 2 6 -0.02 -0.01 0.08 -0.01 -0.01 0.12 0.01 0.02 -0.17 3 6 -0.02 0.00 0.06 0.01 0.00 -0.18 -0.02 -0.01 0.12 4 6 0.03 -0.04 -0.14 -0.03 0.00 0.05 0.00 -0.01 0.00 5 6 0.03 0.04 0.14 0.03 0.00 0.05 0.00 0.01 0.00 6 6 -0.02 0.00 -0.06 -0.01 0.00 -0.18 -0.02 0.01 -0.12 7 1 -0.03 0.03 -0.23 0.03 0.00 0.18 0.04 -0.08 0.55 8 1 -0.03 -0.03 0.23 -0.03 0.00 0.18 0.04 0.08 -0.55 9 1 -0.05 -0.02 0.17 0.04 0.04 -0.49 -0.03 -0.02 0.21 10 1 0.28 -0.25 -0.22 -0.29 0.03 0.12 0.21 -0.04 -0.06 11 1 -0.12 -0.04 0.42 -0.10 0.00 0.26 -0.12 0.01 0.18 12 1 -0.05 0.02 -0.17 -0.04 0.04 -0.49 -0.03 0.02 -0.21 13 1 0.28 0.25 0.22 0.29 0.03 0.12 0.21 0.04 0.06 14 1 -0.12 0.04 -0.42 0.10 0.00 0.26 -0.12 -0.01 -0.18 4 5 6 A A A Frequencies -- 493.9390 550.5376 711.9004 Red. masses -- 3.7282 5.9371 1.3251 Frc consts -- 0.5359 1.0602 0.3957 IR Inten -- 7.3092 0.4999 88.4752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.14 0.02 -0.22 -0.03 0.01 0.07 -0.05 0.02 2 6 0.15 0.14 0.02 -0.22 0.03 -0.01 -0.07 -0.05 0.02 3 6 0.11 0.05 -0.03 0.00 0.37 0.01 -0.03 0.03 0.01 4 6 0.17 -0.17 0.06 0.19 0.05 0.04 -0.01 0.03 0.06 5 6 -0.17 -0.17 0.06 0.19 -0.05 -0.04 0.01 0.03 0.06 6 6 -0.11 0.05 -0.03 0.00 -0.37 -0.01 0.03 0.03 0.01 7 1 -0.20 0.06 -0.10 -0.09 0.19 0.07 0.06 0.01 -0.26 8 1 0.20 0.06 -0.10 -0.09 -0.19 -0.07 -0.06 0.01 -0.26 9 1 -0.05 0.06 -0.26 0.06 0.36 -0.12 0.08 0.07 -0.36 10 1 0.34 -0.31 -0.02 0.23 0.01 0.02 0.30 -0.19 -0.07 11 1 -0.13 -0.05 -0.12 0.05 0.15 -0.02 0.19 0.09 -0.30 12 1 0.05 0.06 -0.26 0.06 -0.36 0.12 -0.08 0.07 -0.36 13 1 -0.34 -0.31 -0.02 0.23 -0.01 -0.02 -0.30 -0.19 -0.07 14 1 0.13 -0.05 -0.12 0.05 -0.15 0.02 -0.19 0.09 -0.30 7 8 9 A A A Frequencies -- 795.0357 824.7656 897.6346 Red. masses -- 1.4106 1.2474 3.1100 Frc consts -- 0.5253 0.4999 1.4764 IR Inten -- 37.9709 1.2257 2.3109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.05 0.01 0.01 -0.06 0.15 -0.09 0.00 2 6 0.05 0.03 0.05 0.01 -0.01 0.06 -0.15 -0.09 0.00 3 6 0.00 -0.06 0.06 0.00 -0.02 0.05 0.01 0.18 0.05 4 6 -0.03 0.01 -0.06 -0.02 0.00 0.06 0.13 -0.09 -0.06 5 6 0.03 0.01 -0.06 -0.02 0.00 -0.06 -0.13 -0.09 -0.06 6 6 0.00 -0.06 0.06 0.00 0.02 -0.05 -0.01 0.18 0.05 7 1 -0.10 0.10 -0.54 0.02 -0.02 0.16 0.11 -0.09 -0.19 8 1 0.10 0.10 -0.54 0.02 0.02 -0.16 -0.11 -0.09 -0.19 9 1 -0.01 -0.02 -0.27 0.07 0.05 -0.60 0.04 0.17 -0.05 10 1 -0.11 0.26 0.01 0.22 -0.01 -0.02 -0.09 0.23 0.06 11 1 -0.02 -0.09 0.11 -0.14 -0.01 0.14 -0.26 -0.27 0.34 12 1 0.01 -0.02 -0.27 0.07 -0.05 0.60 -0.04 0.17 -0.05 13 1 0.11 0.26 0.01 0.22 0.01 0.02 0.09 0.23 0.06 14 1 0.02 -0.09 0.11 -0.14 0.01 -0.14 0.26 -0.27 0.34 10 11 12 A A A Frequencies -- 949.4478 952.8521 977.7557 Red. masses -- 1.3630 1.6764 2.3234 Frc consts -- 0.7239 0.8967 1.3087 IR Inten -- 0.9204 1.0351 6.0439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.08 -0.03 0.02 -0.12 0.03 0.01 -0.10 2 6 0.02 0.01 -0.08 -0.03 -0.02 0.12 0.03 -0.01 0.10 3 6 -0.01 -0.02 0.09 -0.03 -0.03 0.00 0.07 0.08 -0.06 4 6 0.00 0.00 -0.01 0.07 -0.06 -0.06 -0.13 0.13 -0.01 5 6 0.00 0.00 -0.01 0.07 0.06 0.06 -0.13 -0.13 0.01 6 6 0.01 -0.02 0.09 -0.03 0.03 0.00 0.07 -0.08 0.06 7 1 0.03 -0.06 0.43 0.02 -0.07 0.57 0.13 0.05 0.39 8 1 -0.03 -0.06 0.43 0.02 0.07 -0.57 0.13 -0.05 -0.39 9 1 0.03 0.04 -0.50 -0.12 -0.04 0.03 0.26 0.05 0.29 10 1 0.04 0.17 0.00 -0.21 0.00 0.03 0.00 0.00 -0.04 11 1 0.03 -0.09 0.04 0.19 0.09 -0.19 -0.12 -0.24 0.17 12 1 -0.03 0.04 -0.50 -0.12 0.04 -0.03 0.26 -0.05 -0.29 13 1 -0.04 0.17 0.00 -0.21 0.00 -0.03 0.00 0.00 0.04 14 1 -0.03 -0.09 0.04 0.19 -0.09 0.19 -0.12 0.24 -0.17 13 14 15 A A A Frequencies -- 1034.2540 1045.2530 1076.0641 Red. masses -- 2.1955 1.7767 2.4814 Frc consts -- 1.3837 1.1437 1.6929 IR Inten -- 1.4521 13.8555 1.8326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.05 -0.05 -0.02 0.01 -0.12 0.18 0.04 2 6 -0.01 0.01 0.05 0.05 -0.02 0.01 -0.12 -0.18 -0.04 3 6 -0.02 -0.03 -0.13 0.06 0.11 0.01 0.00 -0.11 -0.02 4 6 0.04 -0.06 0.16 -0.13 -0.03 -0.01 0.06 0.04 0.01 5 6 0.04 0.06 -0.16 0.13 -0.03 -0.01 0.06 -0.04 -0.01 6 6 -0.02 0.03 0.13 -0.06 0.11 0.01 0.00 0.11 0.02 7 1 -0.05 -0.11 0.08 -0.22 -0.35 -0.02 -0.08 0.23 0.01 8 1 -0.05 0.11 -0.08 0.22 -0.35 -0.02 -0.08 -0.23 -0.01 9 1 -0.21 -0.08 0.34 0.10 0.08 0.03 0.56 -0.10 0.08 10 1 0.40 -0.09 0.01 -0.10 -0.08 -0.01 0.15 0.05 -0.02 11 1 -0.22 0.14 0.16 0.34 -0.37 -0.05 0.09 -0.08 -0.01 12 1 -0.21 0.08 -0.34 -0.10 0.08 0.03 0.56 0.10 -0.08 13 1 0.40 0.09 -0.01 0.10 -0.08 -0.01 0.15 -0.05 0.02 14 1 -0.22 -0.14 -0.16 -0.34 -0.37 -0.05 0.09 0.08 0.01 16 17 18 A A A Frequencies -- 1132.3625 1147.1972 1174.1010 Red. masses -- 1.1550 1.1386 1.2081 Frc consts -- 0.8725 0.8829 0.9812 IR Inten -- 5.2704 2.0216 0.1181 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.03 0.01 2 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 -0.03 -0.01 3 6 0.00 0.02 0.06 -0.01 0.00 -0.02 0.04 0.01 0.00 4 6 -0.02 0.00 -0.05 0.00 0.04 -0.06 -0.04 -0.07 0.00 5 6 0.02 0.00 -0.05 0.00 -0.04 0.06 -0.04 0.07 0.00 6 6 0.00 0.02 0.06 -0.01 0.00 0.02 0.04 -0.01 0.00 7 1 -0.05 -0.08 -0.02 -0.05 -0.14 -0.01 0.28 0.57 0.03 8 1 0.05 -0.08 -0.02 -0.05 0.14 0.01 0.28 -0.57 -0.03 9 1 0.04 0.03 -0.11 0.09 0.00 0.01 -0.09 -0.01 0.00 10 1 -0.34 -0.48 -0.01 0.11 0.45 -0.03 -0.05 0.03 0.01 11 1 -0.21 0.29 0.02 -0.24 0.44 -0.04 -0.14 0.22 0.01 12 1 -0.04 0.03 -0.11 0.09 0.00 -0.01 -0.09 0.01 0.00 13 1 0.34 -0.48 -0.01 0.11 -0.45 0.03 -0.05 -0.03 -0.01 14 1 0.21 0.29 0.02 -0.24 -0.44 0.04 -0.14 -0.22 -0.01 19 20 21 A A A Frequencies -- 1202.6054 1210.7425 1262.6096 Red. masses -- 1.0215 1.0492 1.1154 Frc consts -- 0.8704 0.9062 1.0477 IR Inten -- 1.1092 3.4018 16.8520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 4 6 0.00 -0.01 -0.01 0.00 -0.03 0.02 -0.06 0.03 -0.02 5 6 0.00 -0.01 -0.01 0.00 0.03 -0.02 0.06 0.03 -0.02 6 6 -0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 7 1 0.16 0.33 0.03 -0.06 -0.14 -0.01 -0.01 -0.02 0.00 8 1 -0.16 0.33 0.03 -0.06 0.14 0.01 0.01 -0.02 0.00 9 1 0.57 0.01 0.05 0.32 0.02 0.02 -0.04 -0.01 0.00 10 1 -0.03 -0.10 -0.01 -0.28 -0.39 0.05 0.43 -0.21 -0.16 11 1 0.05 -0.14 0.04 -0.21 0.30 0.02 -0.20 -0.10 0.43 12 1 -0.57 0.01 0.05 0.32 -0.02 -0.02 0.04 -0.01 0.00 13 1 0.03 -0.10 -0.01 -0.28 0.39 -0.05 -0.43 -0.21 -0.16 14 1 -0.05 -0.14 0.04 -0.21 -0.30 -0.02 0.20 -0.10 0.43 22 23 24 A A A Frequencies -- 1266.4781 1301.7580 1311.5942 Red. masses -- 1.1004 2.5163 1.2960 Frc consts -- 1.0399 2.5123 1.3136 IR Inten -- 35.7890 11.1806 0.8663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.03 0.06 0.01 2 6 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.03 0.06 0.01 3 6 0.00 0.00 0.00 -0.04 -0.07 0.00 -0.08 -0.02 -0.01 4 6 0.05 -0.03 0.02 0.10 0.23 0.00 -0.01 -0.04 0.01 5 6 0.05 0.03 -0.02 0.10 -0.23 0.00 0.01 -0.04 0.01 6 6 0.00 0.00 0.00 -0.04 0.07 0.00 0.08 -0.02 -0.01 7 1 -0.02 -0.03 0.00 0.12 0.24 0.03 -0.20 -0.41 -0.03 8 1 -0.02 0.03 0.00 0.12 -0.24 -0.03 0.20 -0.41 -0.03 9 1 0.00 0.00 0.00 -0.41 -0.06 -0.06 0.40 0.00 0.05 10 1 -0.36 0.30 0.14 -0.21 -0.27 0.03 0.11 0.18 -0.01 11 1 -0.16 -0.19 0.44 -0.19 0.17 0.08 -0.14 0.21 -0.01 12 1 0.00 0.00 0.00 -0.41 0.06 0.06 -0.40 0.00 0.05 13 1 -0.36 -0.30 -0.14 -0.21 0.27 -0.03 -0.11 0.18 -0.01 14 1 -0.16 0.19 -0.44 -0.19 -0.17 -0.08 0.14 0.21 -0.01 25 26 27 A A A Frequencies -- 1353.5783 1376.3303 1755.2774 Red. masses -- 1.9350 2.4282 9.2164 Frc consts -- 2.0888 2.7101 16.7303 IR Inten -- 16.8034 1.5705 4.7992 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 -0.02 0.20 0.02 0.31 0.30 0.00 2 6 -0.02 0.04 0.00 -0.02 -0.20 -0.02 0.31 -0.30 0.00 3 6 -0.08 -0.06 -0.01 0.14 0.04 0.02 -0.39 0.18 -0.02 4 6 0.14 0.11 0.00 -0.04 0.00 -0.01 0.04 0.00 0.01 5 6 -0.14 0.11 0.00 -0.04 0.00 0.01 0.04 0.00 -0.01 6 6 0.08 -0.06 -0.01 0.14 -0.04 -0.02 -0.39 -0.18 0.02 7 1 -0.13 -0.26 -0.02 -0.23 -0.29 -0.02 0.22 0.04 -0.02 8 1 0.13 -0.26 -0.02 -0.23 0.29 0.02 0.22 -0.04 0.02 9 1 0.04 -0.03 -0.01 -0.52 -0.01 -0.06 0.00 0.18 0.03 10 1 -0.14 -0.31 0.01 -0.06 -0.07 0.01 0.06 0.05 -0.04 11 1 0.20 -0.45 0.09 -0.08 0.10 0.00 0.10 -0.14 -0.06 12 1 -0.04 -0.03 -0.01 -0.52 0.01 0.06 0.00 -0.18 -0.03 13 1 0.14 -0.31 0.01 -0.06 0.07 -0.01 0.06 -0.05 0.04 14 1 -0.20 -0.45 0.09 -0.08 -0.10 0.00 0.10 0.14 0.06 28 29 30 A A A Frequencies -- 1776.8354 2657.2672 2675.7359 Red. masses -- 9.0367 1.0776 1.0881 Frc consts -- 16.8095 4.4830 4.5900 IR Inten -- 3.3370 1.7884 78.9150 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.36 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.39 -0.17 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 0.00 0.00 -0.02 0.01 0.05 -0.02 0.01 0.06 5 6 0.05 0.00 0.00 -0.02 -0.01 -0.05 0.02 0.01 0.06 6 6 -0.39 -0.17 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 -0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 -0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.05 -0.19 -0.04 0.00 0.02 0.00 0.00 0.03 0.00 10 1 -0.05 -0.05 0.03 -0.15 0.06 -0.53 -0.15 0.07 -0.49 11 1 0.08 -0.09 -0.07 0.32 0.21 0.20 -0.36 -0.23 -0.22 12 1 0.05 -0.19 -0.04 0.00 -0.02 0.00 0.00 0.03 0.00 13 1 0.05 -0.05 0.03 -0.15 -0.06 0.53 0.15 0.07 -0.49 14 1 -0.08 -0.09 -0.07 0.32 -0.21 -0.20 0.36 -0.23 -0.22 31 32 33 A A A Frequencies -- 2736.6590 2737.6654 2748.3419 Red. masses -- 1.0520 1.0457 1.0692 Frc consts -- 4.6421 4.6178 4.7582 IR Inten -- 16.8013 55.1811 78.9722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 3 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 4 6 -0.03 0.03 -0.01 -0.04 0.02 -0.01 0.00 0.00 0.00 5 6 0.03 0.03 -0.01 -0.04 -0.02 0.01 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.04 0.00 7 1 0.00 0.00 0.00 0.03 -0.01 0.00 -0.37 0.18 0.06 8 1 0.00 0.00 0.00 0.03 0.01 0.00 0.37 0.18 0.06 9 1 0.00 0.06 0.00 0.00 0.07 0.01 0.02 -0.56 -0.06 10 1 0.11 -0.04 0.46 0.10 -0.04 0.42 0.00 0.00 0.01 11 1 -0.37 -0.24 -0.27 0.39 0.25 0.28 -0.04 -0.02 -0.03 12 1 0.00 0.06 0.00 0.00 -0.07 -0.01 -0.02 -0.56 -0.06 13 1 -0.11 -0.04 0.46 0.10 0.04 -0.42 0.00 0.00 0.01 14 1 0.37 -0.24 -0.27 0.39 -0.25 -0.29 0.04 -0.02 -0.03 34 35 36 A A A Frequencies -- 2751.9182 2759.8750 2769.0668 Red. masses -- 1.0688 1.0741 1.0814 Frc consts -- 4.7691 4.8201 4.8853 IR Inten -- 70.1974 93.9055 67.8227 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.04 0.02 0.01 -0.05 0.02 0.01 2 6 0.03 0.00 0.00 0.04 0.02 0.01 -0.05 -0.02 -0.01 3 6 0.01 -0.04 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.04 0.00 0.00 0.03 0.00 0.00 0.03 0.00 7 1 -0.31 0.15 0.05 0.51 -0.25 -0.08 0.54 -0.27 -0.08 8 1 -0.31 -0.15 -0.05 -0.51 -0.25 -0.08 0.54 0.27 0.08 9 1 -0.02 0.60 0.06 0.02 -0.41 -0.04 -0.01 0.34 0.04 10 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 11 1 -0.04 -0.02 -0.02 -0.02 -0.02 -0.02 -0.04 -0.03 -0.03 12 1 -0.02 -0.60 -0.06 -0.02 -0.41 -0.04 -0.01 -0.34 -0.04 13 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.03 14 1 -0.04 0.02 0.02 0.02 -0.02 -0.02 -0.04 0.03 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.03210 360.28611 681.90988 X 1.00000 -0.00001 0.00000 Y 0.00001 1.00000 0.00136 Z 0.00000 -0.00136 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24396 0.24040 0.12702 Rotational constants (GHZ): 5.08332 5.00919 2.64660 Zero-point vibrational energy 300530.1 (Joules/Mol) 71.82841 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 174.07 386.11 630.08 710.67 792.10 (Kelvin) 1024.26 1143.88 1186.65 1291.49 1366.04 1370.94 1406.77 1488.06 1503.88 1548.21 1629.21 1650.56 1689.27 1730.28 1741.99 1816.61 1822.18 1872.94 1887.09 1947.49 1980.23 2525.45 2556.47 3823.21 3849.78 3937.44 3938.89 3954.25 3959.39 3970.84 3984.06 Zero-point correction= 0.114466 (Hartree/Particle) Thermal correction to Energy= 0.119843 Thermal correction to Enthalpy= 0.120787 Thermal correction to Gibbs Free Energy= 0.085838 Sum of electronic and zero-point Energies= 0.145512 Sum of electronic and thermal Energies= 0.150889 Sum of electronic and thermal Enthalpies= 0.151833 Sum of electronic and thermal Free Energies= 0.116884 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.202 20.279 73.556 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.970 Vibrational 73.425 14.317 8.530 Vibration 1 0.609 1.932 3.085 Vibration 2 0.673 1.731 1.607 Vibration 3 0.798 1.388 0.833 Vibration 4 0.850 1.263 0.673 Vibration 5 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.329056D-39 -39.482730 -90.912345 Total V=0 0.147163D+14 13.167797 30.319974 Vib (Bot) 0.110536D-51 -51.956497 -119.634255 Vib (Bot) 1 0.168877D+01 0.227570 0.523998 Vib (Bot) 2 0.720768D+00 -0.142205 -0.327438 Vib (Bot) 3 0.395401D+00 -0.402962 -0.927855 Vib (Bot) 4 0.334525D+00 -0.475571 -1.095042 Vib (Bot) 5 0.284906D+00 -0.545298 -1.255595 Vib (V=0) 0.494345D+01 0.694030 1.598063 Vib (V=0) 1 0.226123D+01 0.354345 0.815909 Vib (V=0) 2 0.137721D+01 0.139002 0.320063 Vib (V=0) 3 0.113745D+01 0.055932 0.128788 Vib (V=0) 4 0.110159D+01 0.042019 0.096752 Vib (V=0) 5 0.107548D+01 0.031600 0.072762 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105723D+06 5.024167 11.568573 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045223 -0.000010265 0.000064052 2 6 0.000045209 0.000010637 -0.000064022 3 6 0.000024961 -0.000037987 -0.000021569 4 6 -0.000062250 -0.000000382 0.000023475 5 6 -0.000061284 0.000001287 -0.000023631 6 6 0.000024238 0.000037814 0.000021094 7 1 -0.000025936 -0.000013732 -0.000009035 8 1 -0.000025626 0.000013555 0.000009311 9 1 0.000013403 0.000006648 0.000020484 10 1 -0.000010234 -0.000017480 0.000057541 11 1 0.000014686 -0.000014266 0.000065942 12 1 0.000013469 -0.000007029 -0.000020501 13 1 -0.000010235 0.000017233 -0.000057440 14 1 0.000014376 0.000013968 -0.000065701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065942 RMS 0.000033208 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060589 RMS 0.000020614 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00097 0.00605 0.00997 0.01632 0.01946 Eigenvalues --- 0.02605 0.02717 0.03327 0.03355 0.03564 Eigenvalues --- 0.03942 0.07337 0.07926 0.07927 0.09533 Eigenvalues --- 0.10344 0.10564 0.10712 0.10907 0.14474 Eigenvalues --- 0.14636 0.15898 0.24748 0.25231 0.25325 Eigenvalues --- 0.25396 0.26477 0.27520 0.27749 0.28132 Eigenvalues --- 0.34112 0.37328 0.39319 0.42063 0.67514 Eigenvalues --- 0.72982 Angle between quadratic step and forces= 55.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030520 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76798 -0.00002 0.00000 -0.00008 -0.00008 2.76790 R2 2.53651 0.00002 0.00000 0.00003 0.00003 2.53654 R3 2.05456 -0.00003 0.00000 -0.00009 -0.00009 2.05447 R4 2.53651 0.00002 0.00000 0.00003 0.00003 2.53654 R5 2.05456 -0.00003 0.00000 -0.00009 -0.00009 2.05447 R6 2.83789 0.00006 0.00000 0.00012 0.00012 2.83801 R7 2.05391 0.00000 0.00000 -0.00002 -0.00002 2.05388 R8 2.91133 0.00003 0.00000 0.00000 0.00000 2.91133 R9 2.10163 -0.00005 0.00000 -0.00015 -0.00015 2.10148 R10 2.09269 -0.00005 0.00000 -0.00020 -0.00020 2.09249 R11 2.83789 0.00006 0.00000 0.00012 0.00012 2.83801 R12 2.09269 -0.00005 0.00000 -0.00020 -0.00020 2.09249 R13 2.10163 -0.00005 0.00000 -0.00015 -0.00015 2.10148 R14 2.05391 -0.00001 0.00000 -0.00003 -0.00003 2.05388 A1 2.10494 0.00001 0.00000 0.00006 0.00006 2.10500 A2 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A3 2.13637 0.00000 0.00000 -0.00006 -0.00006 2.13631 A4 2.10494 0.00001 0.00000 0.00006 0.00006 2.10500 A5 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A6 2.13637 0.00000 0.00000 -0.00006 -0.00006 2.13631 A7 2.12762 0.00000 0.00000 0.00006 0.00006 2.12768 A8 2.13639 -0.00002 0.00000 -0.00014 -0.00014 2.13625 A9 2.01873 0.00001 0.00000 0.00009 0.00009 2.01882 A10 1.97854 -0.00001 0.00000 0.00008 0.00008 1.97862 A11 1.88460 -0.00001 0.00000 -0.00006 -0.00006 1.88455 A12 1.92555 0.00002 0.00000 0.00022 0.00022 1.92577 A13 1.91213 0.00001 0.00000 0.00011 0.00011 1.91224 A14 1.90943 0.00001 0.00000 0.00021 0.00021 1.90965 A15 1.84894 -0.00003 0.00000 -0.00062 -0.00062 1.84832 A16 1.97853 -0.00001 0.00000 0.00008 0.00008 1.97862 A17 1.90943 0.00001 0.00000 0.00021 0.00021 1.90965 A18 1.91214 0.00001 0.00000 0.00010 0.00010 1.91224 A19 1.92555 0.00002 0.00000 0.00022 0.00022 1.92577 A20 1.88460 -0.00001 0.00000 -0.00006 -0.00006 1.88455 A21 1.84894 -0.00003 0.00000 -0.00062 -0.00062 1.84832 A22 2.12762 0.00000 0.00000 0.00005 0.00005 2.12768 A23 2.13639 -0.00002 0.00000 -0.00014 -0.00014 2.13625 A24 2.01873 0.00001 0.00000 0.00009 0.00009 2.01882 D1 0.18682 -0.00002 0.00000 -0.00086 -0.00086 0.18596 D2 -2.95288 0.00000 0.00000 -0.00030 -0.00030 -2.95318 D3 -2.95289 0.00000 0.00000 -0.00029 -0.00029 -2.95318 D4 0.19059 0.00002 0.00000 0.00027 0.00027 0.19086 D5 0.02687 0.00001 0.00000 0.00045 0.00045 0.02732 D6 3.13482 0.00002 0.00000 0.00077 0.00077 3.13560 D7 -3.11672 -0.00001 0.00000 -0.00014 -0.00014 -3.11686 D8 -0.00876 0.00000 0.00000 0.00018 0.00018 -0.00858 D9 0.02689 0.00001 0.00000 0.00043 0.00043 0.02732 D10 3.13483 0.00002 0.00000 0.00076 0.00076 3.13560 D11 -3.11670 -0.00001 0.00000 -0.00016 -0.00016 -3.11686 D12 -0.00875 0.00000 0.00000 0.00017 0.00017 -0.00858 D13 -0.40901 0.00000 0.00000 0.00031 0.00031 -0.40870 D14 1.71279 0.00001 0.00000 0.00045 0.00045 1.71324 D15 -2.55726 -0.00001 0.00000 -0.00020 -0.00020 -2.55746 D16 2.76410 0.00000 0.00000 0.00000 0.00000 2.76410 D17 -1.39729 0.00001 0.00000 0.00015 0.00015 -1.39714 D18 0.61584 -0.00002 0.00000 -0.00050 -0.00050 0.61534 D19 0.57050 -0.00002 0.00000 -0.00067 -0.00067 0.56983 D20 2.72760 0.00000 0.00000 -0.00016 -0.00016 2.72744 D21 -1.53581 -0.00002 0.00000 -0.00072 -0.00072 -1.53653 D22 -1.53581 -0.00002 0.00000 -0.00073 -0.00073 -1.53653 D23 0.62130 0.00001 0.00000 -0.00022 -0.00022 0.62108 D24 2.64107 -0.00001 0.00000 -0.00078 -0.00078 2.64029 D25 2.72761 0.00000 0.00000 -0.00017 -0.00017 2.72744 D26 -1.39847 0.00002 0.00000 0.00034 0.00034 -1.39813 D27 0.62130 0.00001 0.00000 -0.00022 -0.00022 0.62108 D28 -0.40899 0.00000 0.00000 0.00029 0.00029 -0.40870 D29 2.76411 0.00000 0.00000 -0.00001 -0.00001 2.76410 D30 -2.55724 -0.00001 0.00000 -0.00022 -0.00022 -2.55746 D31 0.61586 -0.00002 0.00000 -0.00051 -0.00051 0.61534 D32 1.71281 0.00001 0.00000 0.00043 0.00043 1.71324 D33 -1.39727 0.00001 0.00000 0.00013 0.00013 -1.39714 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000856 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-1.345260D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4648 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5017 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.0869 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5406 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1121 -DE/DX = -0.0001 ! ! R10 R(4,14) 1.1074 -DE/DX = -0.0001 ! ! R11 R(5,6) 1.5017 -DE/DX = 0.0001 ! ! R12 R(5,11) 1.1074 -DE/DX = -0.0001 ! ! R13 R(5,13) 1.1121 -DE/DX = -0.0001 ! ! R14 R(6,12) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6042 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.9907 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.405 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6042 -DE/DX = 0.0 ! ! A5 A(1,2,8) 116.9907 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.405 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.9037 -DE/DX = 0.0 ! ! A8 A(2,3,9) 122.4059 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.6646 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.3617 -DE/DX = 0.0 ! ! A11 A(3,4,10) 107.9798 -DE/DX = 0.0 ! ! A12 A(3,4,14) 110.3259 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5571 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.4024 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9364 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.3616 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.4024 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5574 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.3257 -DE/DX = 0.0 ! ! A20 A(6,5,13) 107.9798 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9364 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9038 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.406 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.6645 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 10.704 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.1878 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.188 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 10.9202 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.5393 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.6121 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -178.5747 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.5019 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.5404 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 179.6128 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.5738 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.5014 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -23.4343 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 98.1357 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -146.5205 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 158.3712 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -80.0588 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 35.2851 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 32.6871 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 156.2801 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -87.9954 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -87.9953 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 35.5978 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 151.3222 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 156.2804 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -80.1266 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 35.5979 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -23.4332 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 158.3719 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -146.5192 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 35.2859 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 98.137 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -80.0578 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C6H8|GCW114|30-Jan-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||cyclo hexadiene_pm6_opt_1_3001||0,1|C,-0.90611353,1.04803492,0.|C,-0.9060955 3,-0.40780708,0.161311|C,-2.05634453,-1.09888508,0.12947|C,-3.37927553 ,-0.42770608,-0.104219|C,-3.37929653,1.06787392,0.26553|C,-2.05637853, 1.73908592,0.031852|H,0.05829247,1.52832692,-0.145968|H,0.05832247,-0. 88807508,0.307273|H,-2.08978653,-2.17963508,0.2398|H,-3.63880553,-0.54 543108,-1.179222|H,-4.17870153,1.58634292,-0.298818|H,-2.08984653,2.81 983692,-0.078467|H,-3.63884153,1.18559692,1.340529|H,-4.17867453,-0.94 619408,0.460118||Version=EM64W-G09RevD.01|State=1-A|HF=0.0310463|RMSD= 5.970e-010|RMSF=3.321e-005|ZeroPoint=0.1144659|Thermal=0.1198426|Dipol 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File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 30 16:26:26 2017.