Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9040. 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 15-Nov-2016 ****************************************** %chk=H:\Transition State-Computational Lab-Y3\Exercice 1_Butadiene+ethene_PM6_MO _SM.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid=ult rafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=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; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.45635 0.69116 -0.25404 H 1.98365 1.24755 0.51069 H 1.29264 1.24325 -1.17165 C 1.45649 -0.69055 -0.25387 H 1.29323 -1.24276 -1.17152 H 1.98433 -1.2466 0.51075 C -0.38013 1.41015 0.50981 C -0.37922 -1.41023 0.50972 C -1.25999 -0.70588 -0.28514 C -1.26028 0.70526 -0.28521 H -0.26634 2.48054 0.4009 H -0.26529 -2.48065 0.40103 H -1.84596 -1.22336 -1.04424 H -1.84636 1.22239 -1.04446 H -0.06435 -1.04015 1.48047 H -0.06485 1.04031 1.48053 Add virtual bond connecting atoms C7 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms C8 and C4 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0833 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3817 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.115 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0834 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(4,8) 2.1144 calculate D2E/DX2 analytically ! ! R8 R(7,10) 1.3797 calculate D2E/DX2 analytically ! ! R9 R(7,11) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(7,16) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.3797 calculate D2E/DX2 analytically ! ! R12 R(8,12) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(8,15) 1.0856 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.4111 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.0897 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0897 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2019 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9111 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 89.6045 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.6465 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 90.0833 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 109.8765 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.6371 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.9085 calculate D2E/DX2 analytically ! ! A9 A(1,4,8) 109.8967 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.1949 calculate D2E/DX2 analytically ! ! A11 A(5,4,8) 90.0898 calculate D2E/DX2 analytically ! ! A12 A(6,4,8) 89.6228 calculate D2E/DX2 analytically ! ! A13 A(1,7,10) 99.912 calculate D2E/DX2 analytically ! ! A14 A(1,7,11) 102.0432 calculate D2E/DX2 analytically ! ! A15 A(1,7,16) 87.4183 calculate D2E/DX2 analytically ! ! A16 A(10,7,11) 120.9667 calculate D2E/DX2 analytically ! ! A17 A(10,7,16) 121.7673 calculate D2E/DX2 analytically ! ! A18 A(11,7,16) 113.3612 calculate D2E/DX2 analytically ! ! A19 A(4,8,9) 99.9281 calculate D2E/DX2 analytically ! ! A20 A(4,8,12) 102.0661 calculate D2E/DX2 analytically ! ! A21 A(4,8,15) 87.4255 calculate D2E/DX2 analytically ! ! A22 A(9,8,12) 120.9584 calculate D2E/DX2 analytically ! ! A23 A(9,8,15) 121.7551 calculate D2E/DX2 analytically ! ! A24 A(12,8,15) 113.3635 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 120.7072 calculate D2E/DX2 analytically ! ! A26 A(8,9,13) 120.1441 calculate D2E/DX2 analytically ! ! A27 A(10,9,13) 118.3433 calculate D2E/DX2 analytically ! ! A28 A(7,10,9) 120.7131 calculate D2E/DX2 analytically ! ! A29 A(7,10,14) 120.1424 calculate D2E/DX2 analytically ! ! A30 A(9,10,14) 118.341 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.5034 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0311 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,8) 102.0048 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0224 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 155.4948 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,8) -102.4693 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) 102.4967 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) -102.031 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,8) 0.0049 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,10) -175.0233 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,11) 60.1307 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,16) -53.2128 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,10) 70.7748 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,11) -54.0712 calculate D2E/DX2 analytically ! ! D15 D(3,1,7,16) -167.4147 calculate D2E/DX2 analytically ! ! D16 D(4,1,7,10) -52.083 calculate D2E/DX2 analytically ! ! D17 D(4,1,7,11) -176.9289 calculate D2E/DX2 analytically ! ! D18 D(4,1,7,16) 69.7276 calculate D2E/DX2 analytically ! ! D19 D(1,4,8,9) 52.0735 calculate D2E/DX2 analytically ! ! D20 D(1,4,8,12) 176.9249 calculate D2E/DX2 analytically ! ! D21 D(1,4,8,15) -69.7268 calculate D2E/DX2 analytically ! ! D22 D(5,4,8,9) -70.7817 calculate D2E/DX2 analytically ! ! D23 D(5,4,8,12) 54.0697 calculate D2E/DX2 analytically ! ! D24 D(5,4,8,15) 167.418 calculate D2E/DX2 analytically ! ! D25 D(6,4,8,9) 175.0235 calculate D2E/DX2 analytically ! ! D26 D(6,4,8,12) -60.1251 calculate D2E/DX2 analytically ! ! D27 D(6,4,8,15) 53.2232 calculate D2E/DX2 analytically ! ! D28 D(1,7,10,9) 59.6421 calculate D2E/DX2 analytically ! ! D29 D(1,7,10,14) -109.9228 calculate D2E/DX2 analytically ! ! D30 D(11,7,10,9) 170.2443 calculate D2E/DX2 analytically ! ! D31 D(11,7,10,14) 0.6794 calculate D2E/DX2 analytically ! ! D32 D(16,7,10,9) -33.4776 calculate D2E/DX2 analytically ! ! D33 D(16,7,10,14) 156.9574 calculate D2E/DX2 analytically ! ! D34 D(4,8,9,10) -59.6246 calculate D2E/DX2 analytically ! ! D35 D(4,8,9,13) 109.9288 calculate D2E/DX2 analytically ! ! D36 D(12,8,9,10) -170.2631 calculate D2E/DX2 analytically ! ! D37 D(12,8,9,13) -0.7096 calculate D2E/DX2 analytically ! ! D38 D(15,8,9,10) 33.5113 calculate D2E/DX2 analytically ! ! D39 D(15,8,9,13) -156.9352 calculate D2E/DX2 analytically ! ! D40 D(8,9,10,7) -0.0192 calculate D2E/DX2 analytically ! ! D41 D(8,9,10,14) 169.7298 calculate D2E/DX2 analytically ! ! D42 D(13,9,10,7) -169.7569 calculate D2E/DX2 analytically ! ! D43 D(13,9,10,14) -0.0079 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456350 0.691165 -0.254044 2 1 0 1.983645 1.247546 0.510692 3 1 0 1.292640 1.243252 -1.171653 4 6 0 1.456488 -0.690546 -0.253873 5 1 0 1.293227 -1.242756 -1.171523 6 1 0 1.984333 -1.246602 0.510749 7 6 0 -0.380126 1.410147 0.509810 8 6 0 -0.379223 -1.410231 0.509716 9 6 0 -1.259995 -0.705884 -0.285145 10 6 0 -1.260277 0.705261 -0.285213 11 1 0 -0.266338 2.480538 0.400901 12 1 0 -0.265285 -2.480646 0.401034 13 1 0 -1.845959 -1.223359 -1.044241 14 1 0 -1.846363 1.222392 -1.044463 15 1 0 -0.064348 -1.040146 1.480470 16 1 0 -0.064851 1.040305 1.480525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082784 0.000000 3 H 1.083332 1.818734 0.000000 4 C 1.381711 2.149106 2.146798 0.000000 5 H 2.146724 3.083525 2.486008 1.083361 0.000000 6 H 2.149096 2.494148 3.083551 1.082804 1.818703 7 C 2.114959 2.369358 2.377671 2.892970 3.558776 8 C 2.892839 3.556252 3.558525 2.114438 2.377331 9 C 3.054707 3.869166 3.331812 2.716705 2.755511 10 C 2.716843 3.383870 2.755467 3.054517 3.331772 11 H 2.568748 2.568024 2.536576 3.667783 4.332168 12 H 3.667906 4.355356 4.332193 2.568630 2.536586 13 H 3.898084 4.815502 3.993897 3.437256 3.141826 14 H 3.437277 4.133776 3.141648 3.897843 3.993761 15 H 2.884180 3.219982 3.753543 2.333047 2.986156 16 H 2.333384 2.275932 2.986306 2.884173 3.753679 6 7 8 9 10 6 H 0.000000 7 C 3.556540 0.000000 8 C 2.369213 2.820378 0.000000 9 C 3.384004 2.425636 1.379734 0.000000 10 C 3.869214 1.379708 2.425587 1.411145 0.000000 11 H 4.355360 1.081918 3.893927 3.407536 2.147156 12 H 2.568206 3.894007 1.081934 2.147107 3.407484 13 H 4.133965 3.391032 2.144999 1.089662 2.153769 14 H 4.815479 2.144963 3.390969 2.153750 1.089670 15 H 2.275978 2.654399 1.085575 2.158402 2.755781 16 H 3.220181 1.085573 2.654511 2.755927 2.158502 11 12 13 14 15 11 H 0.000000 12 H 4.961184 0.000000 13 H 4.278142 2.483570 0.000000 14 H 2.483644 4.278055 2.445751 0.000000 15 H 3.688020 1.811242 3.095460 3.830136 0.000000 16 H 1.811203 3.688166 3.830270 3.095562 2.080451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456350 -0.691165 -0.254044 2 1 0 -1.983645 -1.247546 0.510692 3 1 0 -1.292640 -1.243252 -1.171653 4 6 0 -1.456488 0.690546 -0.253873 5 1 0 -1.293227 1.242756 -1.171523 6 1 0 -1.984333 1.246602 0.510749 7 6 0 0.380126 -1.410147 0.509810 8 6 0 0.379223 1.410231 0.509716 9 6 0 1.259995 0.705884 -0.285145 10 6 0 1.260277 -0.705261 -0.285213 11 1 0 0.266338 -2.480538 0.400901 12 1 0 0.265285 2.480646 0.401034 13 1 0 1.845959 1.223359 -1.044241 14 1 0 1.846363 -1.222392 -1.044463 15 1 0 0.064348 1.040146 1.480470 16 1 0 0.064851 -1.040305 1.480525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992058 3.8663520 2.4558356 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.752102184428 -1.306111808841 -0.480073151477 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -3.748546671346 -2.357520445595 0.965068301304 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -2.442736332725 -2.349405924147 -2.214103841205 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.752362606858 1.304942706677 -0.479750461842 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.443845404093 2.348467963158 -2.213858233500 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -3.749845036799 2.355735888017 0.965175089728 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 0.718333976456 -2.664792137961 0.963401732930 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 0.716627383612 2.664949740950 0.963222851454 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 2.381044587720 1.333927134414 -0.538845259374 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 2.381579266892 -1.332749958040 -0.538974327669 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 0.503305677886 -4.687538326269 0.757593379448 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 0.501316645837 4.687740917529 0.757844939791 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 3.488357550452 2.311813350823 -1.973330111854 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 3.489119704816 -2.309986474061 -1.973748251555 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.121600009729 1.965591154710 2.797683074310 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.122551315879 -1.965892167363 2.797787349398 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0479928327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860237106 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95268 -0.92622 -0.80596 -0.75183 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46232 -0.46104 -0.44020 -0.42924 Alpha occ. eigenvalues -- -0.32756 -0.32532 Alpha virt. eigenvalues -- 0.01733 0.03067 0.09827 0.18494 0.19367 Alpha virt. eigenvalues -- 0.20971 0.21009 0.21630 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95268 -0.92622 -0.80596 -0.75183 1 1 C 1S 0.27700 0.50618 -0.11945 -0.12799 0.40902 2 1PX 0.04592 -0.04487 -0.03281 0.05737 -0.03689 3 1PY 0.06288 0.14405 0.08510 -0.08307 -0.27848 4 1PZ 0.01255 -0.00511 -0.01091 0.06219 -0.00321 5 2 H 1S 0.11318 0.21066 -0.07937 -0.01904 0.28975 6 3 H 1S 0.11891 0.19663 -0.08210 -0.05944 0.27196 7 4 C 1S 0.27705 0.50623 0.11921 -0.12785 -0.40901 8 1PX 0.04594 -0.04487 0.03283 0.05736 0.03706 9 1PY -0.06284 -0.14403 0.08521 0.08317 -0.27844 10 1PZ 0.01254 -0.00515 0.01093 0.06222 0.00320 11 5 H 1S 0.11893 0.19668 0.08200 -0.05937 -0.27195 12 6 H 1S 0.11319 0.21070 0.07926 -0.01897 -0.28973 13 7 C 1S 0.34933 -0.08946 -0.47058 0.36869 -0.04129 14 1PX 0.04145 -0.11779 -0.05601 -0.05845 -0.16472 15 1PY 0.09847 -0.03985 0.01111 -0.08497 -0.02314 16 1PZ -0.05788 0.03548 0.05760 0.12105 0.05071 17 8 C 1S 0.34940 -0.08925 0.47058 0.36863 0.04137 18 1PX 0.04152 -0.11784 0.05607 -0.05849 0.16479 19 1PY -0.09845 0.03978 0.01115 0.08494 -0.02302 20 1PZ -0.05786 0.03544 -0.05757 0.12108 -0.05063 21 9 C 1S 0.42078 -0.30391 0.28789 -0.26968 0.18313 22 1PX -0.08918 -0.01586 -0.08316 -0.14991 0.01598 23 1PY -0.06853 0.06944 0.20462 0.20389 0.12114 24 1PZ 0.05901 -0.01162 0.06472 0.17741 0.00875 25 10 C 1S 0.42077 -0.30402 -0.28783 -0.26964 -0.18318 26 1PX -0.08918 -0.01581 0.08305 -0.14981 -0.01608 27 1PY 0.06849 -0.06937 0.20470 -0.20400 0.12108 28 1PZ 0.05903 -0.01166 -0.06472 0.17742 -0.00868 29 11 H 1S 0.12144 -0.01634 -0.22680 0.21653 0.00742 30 12 H 1S 0.12146 -0.01626 0.22680 0.21650 -0.00734 31 13 H 1S 0.13872 -0.12357 0.13521 -0.18309 0.11906 32 14 H 1S 0.13872 -0.12362 -0.13518 -0.18307 -0.11910 33 15 H 1S 0.16154 -0.00778 0.17523 0.23629 -0.03387 34 16 H 1S 0.16149 -0.00785 -0.17523 0.23630 0.03395 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53047 -0.51235 1 1 C 1S -0.14374 0.01032 -0.00301 -0.02072 0.02209 2 1PX 0.03178 -0.00561 -0.20020 0.10981 0.11557 3 1PY 0.09367 -0.09576 -0.04475 -0.19050 0.56147 4 1PZ 0.04969 -0.13616 0.42621 -0.22218 -0.02971 5 2 H 1S -0.07764 -0.02109 0.28219 -0.07468 -0.25517 6 3 H 1S -0.12470 0.11907 -0.24209 0.19873 -0.17014 7 4 C 1S 0.14374 0.01029 -0.00301 -0.02073 0.02210 8 1PX -0.03189 -0.00567 -0.20023 0.10974 0.11577 9 1PY 0.09359 0.09578 0.04461 0.19056 -0.56143 10 1PZ -0.04973 -0.13615 0.42621 -0.22204 -0.02976 11 5 H 1S 0.12470 0.11906 -0.24210 0.19865 -0.17016 12 6 H 1S 0.07763 -0.02108 0.28218 -0.07463 -0.25517 13 7 C 1S 0.23980 0.06009 -0.00925 -0.00422 0.02874 14 1PX -0.14985 0.01548 -0.08306 -0.24073 -0.00965 15 1PY -0.11924 -0.34622 -0.09865 -0.04829 -0.04920 16 1PZ 0.25308 -0.15536 0.15883 0.30702 0.14765 17 8 C 1S -0.23980 0.06012 -0.00923 -0.00419 0.02879 18 1PX 0.14986 0.01531 -0.08312 -0.24078 -0.00959 19 1PY -0.11910 0.34628 0.09861 0.04807 0.04887 20 1PZ -0.25306 -0.15531 0.15891 0.30697 0.14781 21 9 C 1S 0.28064 0.00137 0.02507 -0.01991 -0.01976 22 1PX 0.07044 0.13015 0.20762 0.18661 0.14015 23 1PY 0.16664 0.29726 -0.03806 -0.28605 0.05548 24 1PZ -0.11745 -0.23169 -0.13226 -0.16005 -0.07074 25 10 C 1S -0.28060 0.00140 0.02507 -0.01987 -0.01978 26 1PX -0.07044 0.13027 0.20757 0.18652 0.14026 27 1PY 0.16662 -0.29720 0.03816 0.28612 -0.05543 28 1PZ 0.11740 -0.23174 -0.13229 -0.16014 -0.07094 29 11 H 1S 0.18745 0.26313 0.05765 0.03532 0.03398 30 12 H 1S -0.18741 0.26317 0.05766 0.03526 0.03377 31 13 H 1S 0.25966 0.24393 0.13823 0.04720 0.10219 32 14 H 1S -0.25959 0.24397 0.13823 0.04730 0.10232 33 15 H 1S -0.24392 -0.14802 0.10467 0.23692 0.10528 34 16 H 1S 0.24394 -0.14803 0.10463 0.23692 0.10511 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46232 -0.46104 -0.44020 -0.42924 1 1 C 1S 0.02241 0.01005 -0.00097 0.00357 -0.00030 2 1PX -0.00035 -0.30189 -0.12247 -0.16844 0.15847 3 1PY -0.00338 -0.03416 0.00141 0.10868 0.00106 4 1PZ 0.04527 -0.19246 0.26761 -0.04932 -0.37586 5 2 H 1S 0.03485 0.02271 0.20563 -0.00891 -0.28241 6 3 H 1S -0.02439 0.09385 -0.19869 -0.03130 0.27951 7 4 C 1S -0.02237 0.01000 0.00118 0.00354 0.00030 8 1PX 0.00019 -0.30463 0.11575 -0.16852 -0.15854 9 1PY -0.00373 0.03406 0.00221 -0.10872 0.00088 10 1PZ -0.04548 -0.18651 -0.27176 -0.04930 0.37594 11 5 H 1S 0.02438 0.08949 0.20067 -0.03133 -0.27959 12 6 H 1S -0.03501 0.02734 -0.20506 -0.00881 0.28244 13 7 C 1S 0.05076 -0.00645 -0.05273 0.00573 -0.01049 14 1PX 0.08760 0.31416 -0.11027 0.07432 -0.10580 15 1PY 0.48467 0.04615 0.01201 -0.32988 0.05687 16 1PZ 0.11775 0.22281 0.29735 -0.03743 0.23670 17 8 C 1S -0.05073 -0.00762 0.05259 0.00572 0.01051 18 1PX -0.08763 0.31185 0.11718 0.07429 0.10581 19 1PY 0.48465 -0.04663 0.01110 0.32992 0.05688 20 1PZ -0.11736 0.22943 -0.29238 -0.03730 -0.23674 21 9 C 1S -0.06363 0.02384 -0.06534 0.04699 -0.02026 22 1PX 0.14301 0.28719 -0.24806 0.04255 -0.14717 23 1PY 0.00416 0.18533 -0.02346 -0.38699 0.00539 24 1PZ -0.20134 0.27394 0.20969 0.19853 0.13743 25 10 C 1S 0.06364 0.02232 0.06584 0.04698 0.02026 26 1PX -0.14260 0.28196 0.25424 0.04240 0.14698 27 1PY 0.00400 -0.18466 -0.02734 0.38699 0.00538 28 1PZ 0.20154 0.27817 -0.20370 0.19849 -0.13755 29 11 H 1S -0.34734 -0.08431 -0.05482 0.26967 -0.06255 30 12 H 1S 0.34732 -0.08572 0.05298 0.26967 0.06252 31 13 H 1S 0.12708 0.05742 -0.27203 -0.22247 -0.16179 32 14 H 1S -0.12699 0.05160 0.27320 -0.22244 0.16181 33 15 H 1S -0.18654 0.09355 -0.19957 -0.15848 -0.18446 34 16 H 1S 0.18673 0.08898 0.20157 -0.15852 0.18445 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32532 0.01733 0.03067 0.09827 1 1 C 1S 0.02661 0.07472 0.04550 -0.06998 -0.05845 2 1PX -0.21131 0.48038 0.21537 -0.48668 -0.34844 3 1PY -0.02411 -0.09965 -0.04231 0.07013 0.05627 4 1PZ -0.10630 0.18722 0.09136 -0.19673 -0.14642 5 2 H 1S 0.05234 0.00934 0.04845 0.04316 -0.00078 6 3 H 1S 0.07595 0.02246 0.04264 0.03137 0.00200 7 4 C 1S -0.02445 0.07556 0.04524 0.07031 0.05858 8 1PX 0.22468 0.47408 0.21291 0.48756 0.34859 9 1PY -0.02126 0.10042 0.04202 0.07052 0.05645 10 1PZ 0.11152 0.18418 0.09037 0.19716 0.14651 11 5 H 1S -0.07535 0.02455 0.04282 -0.03122 -0.00196 12 6 H 1S -0.05211 0.01082 0.04867 -0.04301 0.00078 13 7 C 1S -0.05811 -0.04364 -0.08129 0.01800 0.04920 14 1PX 0.46864 0.02861 0.47993 0.03137 -0.34790 15 1PY -0.16064 -0.03596 -0.14472 0.00606 0.09819 16 1PZ 0.26357 -0.04615 0.28345 0.02217 -0.17974 17 8 C 1S 0.05699 -0.04528 -0.08134 -0.01840 -0.04934 18 1PX -0.46740 0.04179 0.47980 -0.02913 0.34813 19 1PY -0.15967 0.04049 0.14481 0.00676 0.09836 20 1PZ -0.26477 -0.03881 0.28351 -0.02082 0.17986 21 9 C 1S 0.00058 0.00638 -0.00428 0.01679 -0.05372 22 1PX -0.20166 0.34475 -0.22960 0.34318 -0.30368 23 1PY -0.03505 0.02242 -0.04743 0.00925 -0.00294 24 1PZ -0.24987 0.30024 -0.20960 0.29205 -0.29852 25 10 C 1S -0.00041 0.00636 -0.00422 -0.01677 0.05368 26 1PX 0.21148 0.33898 -0.22823 -0.34428 0.30372 27 1PY -0.03554 -0.02129 0.04731 0.00932 -0.00280 28 1PZ 0.25828 0.29291 -0.20836 -0.29291 0.29838 29 11 H 1S 0.04148 0.00812 0.00704 0.00187 0.02134 30 12 H 1S -0.04123 0.00928 0.00712 -0.00185 -0.02129 31 13 H 1S 0.05366 -0.00743 -0.03354 -0.01105 0.00097 32 14 H 1S -0.05388 -0.00585 -0.03361 0.01091 -0.00102 33 15 H 1S 0.00525 -0.09717 0.01224 -0.07277 0.01738 34 16 H 1S -0.00805 -0.09687 0.01188 0.07275 -0.01737 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19367 0.20971 0.21009 0.21630 1 1 C 1S 0.01086 0.00307 0.20496 -0.02623 -0.01622 2 1PX 0.00026 0.01142 0.06925 0.17159 -0.00047 3 1PY 0.02357 -0.00186 0.62759 0.01702 0.01600 4 1PZ 0.00050 -0.00454 0.02350 -0.39944 0.04753 5 2 H 1S 0.00907 0.00539 0.16825 0.41112 -0.02789 6 3 H 1S 0.00329 -0.00745 0.16424 -0.36693 0.06310 7 4 C 1S -0.01085 0.00309 -0.20522 -0.02346 -0.01611 8 1PX -0.00026 0.01143 -0.06708 0.17267 -0.00040 9 1PY 0.02357 0.00185 0.62734 -0.02555 -0.01634 10 1PZ -0.00049 -0.00453 -0.02889 -0.39922 0.04761 11 5 H 1S -0.00329 -0.00745 -0.16936 -0.36473 0.06324 12 6 H 1S -0.00910 0.00538 -0.16265 0.41358 -0.02784 13 7 C 1S 0.03943 -0.14395 -0.02931 -0.01843 -0.14524 14 1PX 0.12987 -0.22010 -0.00117 -0.00918 -0.10922 15 1PY 0.22581 -0.08932 0.00155 -0.03986 -0.40405 16 1PZ -0.02681 0.31199 -0.00557 -0.01821 -0.08019 17 8 C 1S -0.03956 -0.14392 0.02909 -0.01878 -0.14546 18 1PX -0.13023 -0.22007 0.00101 -0.00919 -0.10984 19 1PY 0.22589 0.08894 0.00235 0.03984 0.40407 20 1PZ 0.02718 0.31204 0.00534 -0.01830 -0.07948 21 9 C 1S -0.14344 0.07217 0.00645 0.02393 0.24221 22 1PX -0.05740 -0.29668 -0.00660 -0.00110 -0.07269 23 1PY 0.56928 0.06182 -0.03687 0.01744 0.15063 24 1PZ 0.04755 0.29513 -0.00633 0.00460 0.07002 25 10 C 1S 0.14356 0.07198 -0.00600 0.02410 0.24173 26 1PX 0.05681 -0.29654 0.00657 -0.00121 -0.07206 27 1PY 0.56922 -0.06259 -0.03717 -0.01692 -0.15070 28 1PZ -0.04721 0.29528 0.00639 0.00453 0.06965 29 11 H 1S 0.24693 0.04549 0.02626 -0.02832 -0.29841 30 12 H 1S -0.24693 0.04578 -0.02694 -0.02799 -0.29823 31 13 H 1S -0.11056 0.31084 0.01429 -0.02079 -0.16586 32 14 H 1S 0.11085 0.31073 -0.01468 -0.02062 -0.16602 33 15 H 1S 0.07506 -0.20609 -0.01918 0.03865 0.28571 34 16 H 1S -0.07530 -0.20594 0.01977 0.03838 0.28627 26 27 28 29 30 V V V V V Eigenvalues -- 0.21824 0.22492 0.22902 0.23496 0.23825 1 1 C 1S -0.00721 0.08882 0.09921 -0.47075 -0.02679 2 1PX 0.01918 -0.03848 -0.02252 0.13205 -0.00495 3 1PY -0.00770 0.02371 -0.06801 -0.03117 -0.04020 4 1PZ 0.00284 0.01454 -0.01952 -0.06258 0.02912 5 2 H 1S 0.00307 -0.07159 -0.07835 0.40782 -0.02321 6 3 H 1S 0.00451 -0.03586 -0.10350 0.25273 0.01886 7 4 C 1S 0.00712 -0.08880 0.09909 0.47085 0.02659 8 1PX -0.01919 0.03851 -0.02252 -0.13217 0.00500 9 1PY -0.00778 0.02374 0.06775 -0.03116 -0.04035 10 1PZ -0.00268 -0.01451 -0.01960 0.06240 -0.02909 11 5 H 1S -0.00428 0.03585 -0.10336 -0.25293 -0.01865 12 6 H 1S -0.00311 0.07156 -0.07807 -0.40785 0.02338 13 7 C 1S -0.21348 0.16705 0.39958 -0.00827 -0.18664 14 1PX -0.23195 -0.01917 -0.04587 -0.01074 0.05095 15 1PY -0.03904 0.11572 -0.14255 0.01540 0.36983 16 1PZ 0.34152 0.15096 0.14485 -0.01118 0.00770 17 8 C 1S 0.21301 -0.16690 0.39985 0.00843 0.18652 18 1PX 0.23188 0.01903 -0.04571 0.01069 -0.05096 19 1PY -0.03820 0.11609 0.14264 0.01547 0.36970 20 1PZ -0.34168 -0.15103 0.14483 0.01130 -0.00775 21 9 C 1S -0.35180 0.34050 -0.00645 0.07379 0.15131 22 1PX 0.24861 0.13144 0.05834 0.04245 -0.07863 23 1PY -0.03116 -0.05522 -0.03328 0.00473 -0.28452 24 1PZ -0.17386 -0.15553 -0.08055 -0.07031 0.10171 25 10 C 1S 0.35218 -0.34049 -0.00618 -0.07369 -0.15148 26 1PX -0.24876 -0.13145 0.05832 -0.04240 0.07869 27 1PY -0.03154 -0.05526 0.03314 0.00465 -0.28437 28 1PZ 0.17416 0.15560 -0.08061 0.07023 -0.10170 29 11 H 1S 0.14834 0.00117 -0.38424 0.00013 0.43433 30 12 H 1S -0.14870 -0.00159 -0.38452 -0.00029 -0.43414 31 13 H 1S 0.04799 -0.39982 -0.05162 -0.11414 0.11043 32 14 H 1S -0.04810 0.39988 -0.05194 0.11399 -0.11022 33 15 H 1S 0.20200 0.31407 -0.32130 0.00288 -0.02467 34 16 H 1S -0.20135 -0.31400 -0.32122 -0.00305 0.02478 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S -0.04493 0.10559 -0.35994 0.06478 2 1PX 0.00375 0.16429 0.05120 0.01036 3 1PY 0.03304 0.00726 0.27300 -0.01618 4 1PZ 0.00740 -0.45092 0.05029 0.00116 5 2 H 1S 0.04072 0.27308 0.32986 -0.05596 6 3 H 1S 0.04542 -0.42410 0.37692 -0.05666 7 4 C 1S -0.04478 -0.11010 -0.35855 -0.06470 8 1PX 0.00374 -0.16356 0.05347 -0.01036 9 1PY -0.03304 0.00371 -0.27293 -0.01612 10 1PZ 0.00745 0.45138 0.04466 -0.00116 11 5 H 1S 0.04534 0.42867 0.37149 0.05658 12 6 H 1S 0.04058 -0.26877 0.33317 0.05587 13 7 C 1S 0.09238 0.00183 0.10169 -0.31173 14 1PX 0.12662 0.00436 -0.04613 0.02342 15 1PY -0.14321 0.02442 0.01093 -0.08959 16 1PZ -0.22888 0.01078 0.05665 -0.17356 17 8 C 1S 0.09234 -0.00051 0.10173 0.31168 18 1PX 0.12655 -0.00494 -0.04605 -0.02327 19 1PY 0.14313 0.02425 -0.01142 -0.08964 20 1PZ -0.22869 -0.01006 0.05683 0.17359 21 9 C 1S -0.29830 0.01273 0.01733 0.06272 22 1PX -0.06803 -0.01004 0.03860 0.19797 23 1PY -0.24341 -0.02360 0.01505 0.05212 24 1PZ 0.12824 0.01378 -0.02873 -0.26136 25 10 C 1S -0.29820 -0.01253 0.01751 -0.06271 26 1PX -0.06809 0.01054 0.03838 -0.19795 27 1PY 0.24355 -0.02376 -0.01462 0.05200 28 1PZ 0.12824 -0.01416 -0.02845 0.26137 29 11 H 1S -0.19917 0.02395 -0.06197 0.10425 30 12 H 1S -0.19899 -0.02473 -0.06153 -0.10418 31 13 H 1S 0.39648 0.01059 -0.05126 -0.28378 32 14 H 1S 0.39643 -0.01123 -0.05099 0.28375 33 15 H 1S 0.17195 0.01511 -0.12830 -0.38432 34 16 H 1S 0.17213 -0.01677 -0.12801 0.38435 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX -0.01112 1.02286 3 1PY -0.05838 0.00962 1.02277 4 1PZ -0.00608 -0.03903 0.00812 1.11571 5 2 H 1S 0.55474 -0.38368 -0.39879 0.59514 0.86255 6 3 H 1S 0.55444 0.14440 -0.39639 -0.69519 -0.01058 7 4 C 1S 0.30560 0.07401 0.49432 0.03040 -0.00971 8 1PX 0.07399 0.66164 -0.05164 0.22461 -0.01900 9 1PY -0.49433 0.05201 -0.64641 0.02002 0.01501 10 1PZ 0.03024 0.22466 -0.02010 0.19347 -0.01896 11 5 H 1S -0.00744 -0.01687 -0.01200 0.00263 0.07692 12 6 H 1S -0.00971 -0.01905 -0.01500 -0.01898 -0.02605 13 7 C 1S 0.01372 0.13447 -0.01940 0.04802 -0.00042 14 1PX -0.10897 -0.39991 0.08574 -0.17384 -0.02492 15 1PY 0.04823 0.14904 -0.01732 0.05796 0.00041 16 1PZ -0.06663 -0.22190 0.04985 -0.09421 -0.01252 17 8 C 1S -0.00427 -0.03245 0.00091 -0.01397 0.00898 18 1PX -0.00868 0.00864 0.02250 0.00301 -0.03440 19 1PY 0.00408 0.00737 0.01019 0.00281 -0.01419 20 1PZ -0.01253 -0.01817 0.01455 -0.00979 -0.02079 21 9 C 1S -0.00625 -0.01330 0.00012 -0.00548 0.00203 22 1PX 0.03933 0.21631 -0.02931 0.08630 -0.00865 23 1PY 0.00580 0.02328 -0.00579 0.01112 -0.00212 24 1PZ 0.02948 0.17263 -0.02461 0.06741 -0.00719 25 10 C 1S -0.00181 -0.00220 0.00068 0.00571 0.00801 26 1PX 0.02100 -0.00771 -0.02388 0.00275 0.03163 27 1PY -0.00428 -0.00050 0.00598 -0.00785 -0.00794 28 1PZ 0.02364 -0.01322 -0.02094 0.00326 0.03351 29 11 H 1S -0.00497 -0.00254 -0.00107 -0.00024 0.00681 30 12 H 1S 0.00904 -0.00545 0.01367 -0.00214 -0.00197 31 13 H 1S 0.00346 0.00330 -0.00007 0.00161 0.00247 32 14 H 1S 0.00421 0.02532 -0.00142 0.00862 0.00015 33 15 H 1S -0.00851 -0.05386 0.00734 -0.01925 0.00584 34 16 H 1S 0.00530 0.02220 0.00136 0.01231 0.00608 6 7 8 9 10 6 3 H 1S 0.85616 7 4 C 1S -0.00745 1.11899 8 1PX -0.01683 -0.01109 1.02283 9 1PY 0.01202 0.05837 -0.00966 1.02275 10 1PZ 0.00265 -0.00604 -0.03902 -0.00817 1.11573 11 5 H 1S -0.02618 0.55439 0.14411 0.39652 -0.69521 12 6 H 1S 0.07692 0.55472 -0.38401 0.39854 0.59510 13 7 C 1S 0.00665 -0.00427 -0.03243 -0.00093 -0.01397 14 1PX -0.01385 -0.00869 0.00867 -0.02249 0.00303 15 1PY 0.00271 -0.00408 -0.00736 0.01017 -0.00280 16 1PZ -0.01077 -0.01254 -0.01812 -0.01454 -0.00977 17 8 C 1S 0.00882 0.01380 0.13465 0.01950 0.04810 18 1PX -0.03339 -0.10913 -0.39983 -0.08593 -0.17384 19 1PY -0.01342 -0.04834 -0.14923 -0.01740 -0.05805 20 1PZ -0.01840 -0.06673 -0.22192 -0.04996 -0.09420 21 9 C 1S 0.00161 -0.00181 -0.00221 -0.00068 0.00571 22 1PX -0.00247 0.02102 -0.00771 0.02388 0.00273 23 1PY 0.00098 0.00430 0.00048 0.00599 0.00784 24 1PZ -0.00103 0.02367 -0.01323 0.02095 0.00325 25 10 C 1S 0.00072 -0.00625 -0.01332 -0.00013 -0.00549 26 1PX 0.02821 0.03938 0.21616 0.02937 0.08626 27 1PY -0.00428 -0.00579 -0.02317 -0.00578 -0.01108 28 1PZ 0.02074 0.02951 0.17242 0.02465 0.06734 29 11 H 1S 0.00619 0.00902 -0.00545 -0.01365 -0.00215 30 12 H 1S -0.00233 -0.00498 -0.00257 0.00106 -0.00025 31 13 H 1S 0.00308 0.00422 0.02531 0.00143 0.00861 32 14 H 1S 0.00670 0.00347 0.00330 0.00007 0.00161 33 15 H 1S 0.00252 0.00530 0.02220 -0.00135 0.01231 34 16 H 1S 0.00107 -0.00852 -0.05378 -0.00734 -0.01922 11 12 13 14 15 11 5 H 1S 0.85616 12 6 H 1S -0.01057 0.86255 13 7 C 1S 0.00882 0.00897 1.12396 14 1PX -0.03343 -0.03443 -0.03117 0.98521 15 1PY 0.01342 0.01418 -0.03049 -0.00295 1.08814 16 1PZ -0.01841 -0.02080 0.03546 -0.02438 0.04793 17 8 C 1S 0.00665 -0.00044 -0.03376 0.04145 -0.02947 18 1PX -0.01386 -0.02489 0.04134 -0.22933 0.07222 19 1PY -0.00271 -0.00040 0.02946 -0.07234 0.02698 20 1PZ -0.01077 -0.01251 0.01847 -0.12793 0.04455 21 9 C 1S 0.00072 0.00802 -0.00277 -0.00242 -0.01311 22 1PX 0.02825 0.03163 -0.00709 0.00220 -0.01875 23 1PY 0.00430 0.00796 0.00748 0.02565 0.01552 24 1PZ 0.02079 0.03355 -0.01580 -0.02080 -0.00112 25 10 C 1S 0.00161 0.00204 0.29857 0.33387 0.25618 26 1PX -0.00248 -0.00867 -0.36395 0.19691 -0.34411 27 1PY -0.00098 0.00212 -0.23894 -0.30654 -0.06661 28 1PZ -0.00104 -0.00720 0.25190 0.62756 0.12788 29 11 H 1S -0.00233 -0.00197 0.55286 -0.07280 -0.80673 30 12 H 1S 0.00618 0.00681 0.01343 -0.01324 0.00996 31 13 H 1S 0.00669 0.00015 0.03982 0.05909 0.02668 32 14 H 1S 0.00308 0.00248 -0.01270 -0.01418 -0.00702 33 15 H 1S 0.00107 0.00605 0.00453 -0.00089 0.01641 34 16 H 1S 0.00253 0.00585 0.55216 -0.24663 0.30643 16 17 18 19 20 16 1PZ 1.07115 17 8 C 1S 0.01851 1.12396 18 1PX -0.12785 -0.03122 0.98515 19 1PY -0.04459 0.03047 0.00289 1.08813 20 1PZ -0.11499 0.03543 -0.02438 -0.04794 1.07114 21 9 C 1S -0.00891 0.29852 0.33410 -0.25597 -0.27041 22 1PX -0.01476 -0.36421 0.19626 0.34416 0.51655 23 1PY -0.00070 0.23870 0.30666 -0.06627 -0.18067 24 1PZ -0.01487 0.25172 0.62768 -0.12754 0.07664 25 10 C 1S -0.27047 -0.00277 -0.00241 0.01311 -0.00890 26 1PX 0.51648 -0.00709 0.00219 0.01877 -0.01476 27 1PY 0.18095 -0.00748 -0.02567 0.01551 0.00068 28 1PZ 0.07650 -0.01579 -0.02081 0.00112 -0.01487 29 11 H 1S -0.10567 0.01343 -0.01321 -0.00996 -0.00217 30 12 H 1S -0.00218 0.55285 -0.07302 0.80673 -0.10552 31 13 H 1S -0.02003 -0.01269 -0.01420 0.00701 0.02012 32 14 H 1S 0.02012 0.03980 0.05914 -0.02664 -0.02000 33 15 H 1S 0.00241 0.55214 -0.24639 -0.30659 0.70784 34 16 H 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0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.10057 22 1PX 0.00000 1.00954 23 1PY 0.00000 0.00000 0.99310 24 1PZ 0.00000 0.00000 0.00000 1.05074 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.10056 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.00956 27 1PY 0.00000 0.99306 28 1PZ 0.00000 0.00000 1.05068 29 11 H 1S 0.00000 0.00000 0.00000 0.86534 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86535 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86249 32 14 H 1S 0.00000 0.86250 33 15 H 1S 0.00000 0.00000 0.85080 34 16 H 1S 0.00000 0.00000 0.00000 0.85080 Gross orbital populations: 1 1 1 C 1S 1.11900 2 1PX 1.02286 3 1PY 1.02277 4 1PZ 1.11571 5 2 H 1S 0.86255 6 3 H 1S 0.85616 7 4 C 1S 1.11899 8 1PX 1.02283 9 1PY 1.02275 10 1PZ 1.11573 11 5 H 1S 0.85616 12 6 H 1S 0.86255 13 7 C 1S 1.12396 14 1PX 0.98521 15 1PY 1.08814 16 1PZ 1.07115 17 8 C 1S 1.12396 18 1PX 0.98515 19 1PY 1.08813 20 1PZ 1.07114 21 9 C 1S 1.10057 22 1PX 1.00954 23 1PY 0.99310 24 1PZ 1.05074 25 10 C 1S 1.10056 26 1PX 1.00956 27 1PY 0.99306 28 1PZ 1.05068 29 11 H 1S 0.86534 30 12 H 1S 0.86535 31 13 H 1S 0.86249 32 14 H 1S 0.86250 33 15 H 1S 0.85080 34 16 H 1S 0.85080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280346 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862547 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856155 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280294 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856161 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862549 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268462 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268383 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153957 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153864 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865338 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865347 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862494 0.000000 0.000000 0.000000 14 H 0.000000 0.862500 0.000000 0.000000 15 H 0.000000 0.000000 0.850802 0.000000 16 H 0.000000 0.000000 0.000000 0.850800 Mulliken charges: 1 1 C -0.280346 2 H 0.137453 3 H 0.143845 4 C -0.280294 5 H 0.143839 6 H 0.137451 7 C -0.268462 8 C -0.268383 9 C -0.153957 10 C -0.153864 11 H 0.134662 12 H 0.134653 13 H 0.137506 14 H 0.137500 15 H 0.149198 16 H 0.149200 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000952 4 C 0.000997 7 C 0.015399 8 C 0.015467 9 C -0.016451 10 C -0.016364 APT charges: 1 1 C -0.280346 2 H 0.137453 3 H 0.143845 4 C -0.280294 5 H 0.143839 6 H 0.137451 7 C -0.268462 8 C -0.268383 9 C -0.153957 10 C -0.153864 11 H 0.134662 12 H 0.134653 13 H 0.137506 14 H 0.137500 15 H 0.149198 16 H 0.149200 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000952 4 C 0.000997 7 C 0.015399 8 C 0.015467 9 C -0.016451 10 C -0.016364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= 0.0001 Z= 0.1478 Tot= 0.5519 N-N= 1.440479928327D+02 E-N=-2.461459473784D+02 KE=-2.102713392059D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057669 -1.075214 2 O -0.952675 -0.971443 3 O -0.926220 -0.941262 4 O -0.805960 -0.818325 5 O -0.751835 -0.777567 6 O -0.656497 -0.680207 7 O -0.619259 -0.613087 8 O -0.588246 -0.586483 9 O -0.530467 -0.499592 10 O -0.512352 -0.489812 11 O -0.501741 -0.505141 12 O -0.462316 -0.453849 13 O -0.461036 -0.480574 14 O -0.440199 -0.447698 15 O -0.429242 -0.457717 16 O -0.327556 -0.360869 17 O -0.325322 -0.354727 18 V 0.017335 -0.260067 19 V 0.030667 -0.254567 20 V 0.098268 -0.218328 21 V 0.184944 -0.168048 22 V 0.193666 -0.188154 23 V 0.209711 -0.151709 24 V 0.210095 -0.237069 25 V 0.216298 -0.211565 26 V 0.218236 -0.178862 27 V 0.224920 -0.243731 28 V 0.229017 -0.244548 29 V 0.234964 -0.245841 30 V 0.238254 -0.189013 31 V 0.239731 -0.207077 32 V 0.244456 -0.201755 33 V 0.244618 -0.228609 34 V 0.249279 -0.209632 Total kinetic energy from orbitals=-2.102713392059D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.475 0.005 60.143 -7.641 -0.003 24.976 Calling FoFJK, ICntrl= 100147 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 -0.000026357 0.000063700 0.000025919 2 1 0.000001265 -0.000005046 0.000005608 3 1 -0.000008477 0.000006050 0.000004699 4 6 0.000022934 -0.000078625 -0.000019745 5 1 -0.000012455 -0.000008243 0.000008124 6 1 -0.000012244 0.000008219 0.000012556 7 6 0.000065938 0.000032440 0.000019118 8 6 0.000023267 -0.000035355 0.000046814 9 6 -0.000029026 0.000070749 -0.000044308 10 6 -0.000051769 -0.000056047 -0.000026097 11 1 -0.000016215 0.000003901 0.000000690 12 1 0.000005960 0.000002939 -0.000003823 13 1 0.000000942 0.000002030 -0.000003374 14 1 -0.000000271 -0.000001309 -0.000001957 15 1 0.000024938 0.000000087 -0.000007742 16 1 0.000011570 -0.000005490 -0.000016481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078625 RMS 0.000028473 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073471 RMS 0.000014495 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10200 0.00172 0.00751 0.00995 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04147 0.04158 Eigenvalues --- 0.04301 0.04758 0.04800 0.05106 0.06053 Eigenvalues --- 0.06092 0.06241 0.07164 0.08992 0.10733 Eigenvalues --- 0.11015 0.12592 0.13265 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40487 0.56173 Eigenvalues --- 0.56716 0.64391 Eigenvectors required to have negative eigenvalues: R7 R4 R3 R14 D1 1 -0.59283 -0.59256 0.16020 -0.15737 0.15617 D5 D38 D32 R11 R8 1 -0.15615 0.13973 -0.13964 0.13643 0.13636 RFO step: Lambda0=2.114807612D-08 Lambda=-1.35999587D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019217 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R2 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R3 2.61105 0.00007 0.00000 0.00009 0.00009 2.61114 R4 3.99669 -0.00002 0.00000 -0.00043 -0.00043 3.99626 R5 2.04726 0.00000 0.00000 -0.00006 -0.00006 2.04720 R6 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R7 3.99571 -0.00002 0.00000 0.00055 0.00055 3.99626 R8 2.60727 0.00006 0.00000 0.00011 0.00011 2.60738 R9 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R10 2.05144 -0.00001 0.00000 -0.00003 -0.00003 2.05141 R11 2.60732 0.00007 0.00000 0.00006 0.00006 2.60738 R12 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04454 R13 2.05144 0.00000 0.00000 -0.00003 -0.00003 2.05141 R14 2.66668 -0.00003 0.00000 -0.00007 -0.00007 2.66661 R15 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R16 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 A1 1.99320 0.00000 0.00000 0.00005 0.00005 1.99325 A2 2.11030 0.00000 0.00000 -0.00017 -0.00017 2.11013 A3 1.56389 0.00000 0.00000 0.00011 0.00011 1.56401 A4 2.10568 0.00000 0.00000 0.00006 0.00006 2.10574 A5 1.57225 -0.00001 0.00000 -0.00016 -0.00016 1.57209 A6 1.91771 0.00001 0.00000 0.00019 0.00019 1.91790 A7 2.10552 0.00001 0.00000 0.00022 0.00022 2.10574 A8 2.11025 0.00000 0.00000 -0.00012 -0.00012 2.11013 A9 1.91806 -0.00001 0.00000 -0.00016 -0.00016 1.91790 A10 1.99308 0.00000 0.00000 0.00017 0.00017 1.99325 A11 1.57236 0.00000 0.00000 -0.00028 -0.00028 1.57209 A12 1.56421 0.00000 0.00000 -0.00021 -0.00021 1.56401 A13 1.74379 0.00001 0.00000 0.00022 0.00022 1.74401 A14 1.78099 0.00001 0.00000 0.00035 0.00035 1.78134 A15 1.52574 -0.00002 0.00000 -0.00036 -0.00036 1.52537 A16 2.11127 -0.00001 0.00000 -0.00014 -0.00014 2.11113 A17 2.12524 0.00000 0.00000 -0.00003 -0.00003 2.12521 A18 1.97853 0.00001 0.00000 0.00009 0.00009 1.97862 A19 1.74407 0.00001 0.00000 -0.00006 -0.00006 1.74401 A20 1.78139 -0.00001 0.00000 -0.00005 -0.00005 1.78134 A21 1.52586 -0.00002 0.00000 -0.00049 -0.00049 1.52537 A22 2.11112 0.00000 0.00000 0.00000 0.00000 2.11113 A23 2.12503 0.00000 0.00000 0.00018 0.00018 2.12521 A24 1.97857 0.00000 0.00000 0.00005 0.00005 1.97862 A25 2.10674 0.00000 0.00000 0.00010 0.00010 2.10684 A26 2.09691 0.00000 0.00000 -0.00006 -0.00006 2.09686 A27 2.06548 0.00000 0.00000 -0.00003 -0.00003 2.06545 A28 2.10684 -0.00001 0.00000 0.00000 0.00000 2.10684 A29 2.09688 0.00000 0.00000 -0.00002 -0.00002 2.09686 A30 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 D1 -2.71405 -0.00001 0.00000 -0.00024 -0.00024 -2.71429 D2 -0.00054 0.00001 0.00000 0.00054 0.00054 0.00000 D3 1.78032 0.00000 0.00000 0.00011 0.00011 1.78043 D4 0.00039 -0.00001 0.00000 -0.00039 -0.00039 0.00000 D5 2.71390 0.00001 0.00000 0.00039 0.00039 2.71429 D6 -1.78843 0.00000 0.00000 -0.00004 -0.00004 -1.78847 D7 1.78890 -0.00001 0.00000 -0.00044 -0.00044 1.78847 D8 -1.78078 0.00000 0.00000 0.00035 0.00035 -1.78043 D9 0.00009 -0.00001 0.00000 -0.00009 -0.00009 0.00000 D10 -3.05473 0.00001 0.00000 0.00029 0.00029 -3.05445 D11 1.04948 0.00000 0.00000 0.00023 0.00023 1.04971 D12 -0.92874 0.00000 0.00000 0.00020 0.00020 -0.92854 D13 1.23525 0.00000 0.00000 0.00024 0.00024 1.23549 D14 -0.94372 0.00000 0.00000 0.00018 0.00018 -0.94354 D15 -2.92194 0.00000 0.00000 0.00015 0.00015 -2.92179 D16 -0.90902 0.00000 0.00000 0.00020 0.00020 -0.90882 D17 -3.08799 0.00000 0.00000 0.00014 0.00014 -3.08785 D18 1.21698 0.00000 0.00000 0.00011 0.00011 1.21709 D19 0.90885 0.00000 0.00000 -0.00003 -0.00003 0.90882 D20 3.08792 0.00000 0.00000 -0.00007 -0.00007 3.08785 D21 -1.21696 0.00000 0.00000 -0.00012 -0.00012 -1.21709 D22 -1.23537 -0.00001 0.00000 -0.00012 -0.00012 -1.23549 D23 0.94369 0.00000 0.00000 -0.00016 -0.00016 0.94354 D24 2.92200 -0.00001 0.00000 -0.00021 -0.00021 2.92179 D25 3.05474 -0.00001 0.00000 -0.00029 -0.00029 3.05445 D26 -1.04938 0.00000 0.00000 -0.00033 -0.00033 -1.04971 D27 0.92892 -0.00001 0.00000 -0.00038 -0.00038 0.92854 D28 1.04095 -0.00001 0.00000 -0.00026 -0.00026 1.04069 D29 -1.91852 -0.00001 0.00000 -0.00020 -0.00020 -1.91871 D30 2.97132 0.00001 0.00000 0.00027 0.00027 2.97159 D31 0.01186 0.00001 0.00000 0.00033 0.00033 0.01219 D32 -0.58429 0.00001 0.00000 0.00004 0.00004 -0.58425 D33 2.73942 0.00001 0.00000 0.00011 0.00011 2.73953 D34 -1.04065 0.00000 0.00000 -0.00004 -0.00004 -1.04069 D35 1.91862 0.00000 0.00000 0.00009 0.00009 1.91871 D36 -2.97165 0.00000 0.00000 0.00006 0.00006 -2.97159 D37 -0.01239 0.00000 0.00000 0.00020 0.00020 -0.01219 D38 0.58488 -0.00002 0.00000 -0.00063 -0.00063 0.58425 D39 -2.73904 -0.00001 0.00000 -0.00049 -0.00049 -2.73953 D40 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D41 2.96234 0.00000 0.00000 0.00027 0.00027 2.96261 D42 -2.96282 0.00000 0.00000 0.00020 0.00020 -2.96261 D43 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000732 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-5.742575D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3817 -DE/DX = 0.0001 ! ! R4 R(1,7) 2.115 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0834 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0828 -DE/DX = 0.0 ! ! R7 R(4,8) 2.1144 -DE/DX = 0.0 ! ! R8 R(7,10) 1.3797 -DE/DX = 0.0001 ! ! R9 R(7,11) 1.0819 -DE/DX = 0.0 ! ! R10 R(7,16) 1.0856 -DE/DX = 0.0 ! ! R11 R(8,9) 1.3797 -DE/DX = 0.0001 ! ! R12 R(8,12) 1.0819 -DE/DX = 0.0 ! ! R13 R(8,15) 1.0856 -DE/DX = 0.0 ! ! R14 R(9,10) 1.4111 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0897 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2019 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9111 -DE/DX = 0.0 ! ! A3 A(2,1,7) 89.6045 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6465 -DE/DX = 0.0 ! ! A5 A(3,1,7) 90.0833 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.8765 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.6371 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.9085 -DE/DX = 0.0 ! ! A9 A(1,4,8) 109.8967 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.1949 -DE/DX = 0.0 ! ! A11 A(5,4,8) 90.0898 -DE/DX = 0.0 ! ! A12 A(6,4,8) 89.6228 -DE/DX = 0.0 ! ! A13 A(1,7,10) 99.912 -DE/DX = 0.0 ! ! A14 A(1,7,11) 102.0432 -DE/DX = 0.0 ! ! A15 A(1,7,16) 87.4183 -DE/DX = 0.0 ! ! A16 A(10,7,11) 120.9667 -DE/DX = 0.0 ! ! A17 A(10,7,16) 121.7673 -DE/DX = 0.0 ! ! A18 A(11,7,16) 113.3612 -DE/DX = 0.0 ! ! A19 A(4,8,9) 99.9281 -DE/DX = 0.0 ! ! A20 A(4,8,12) 102.0661 -DE/DX = 0.0 ! ! A21 A(4,8,15) 87.4255 -DE/DX = 0.0 ! ! A22 A(9,8,12) 120.9584 -DE/DX = 0.0 ! ! A23 A(9,8,15) 121.7551 -DE/DX = 0.0 ! ! A24 A(12,8,15) 113.3635 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.7072 -DE/DX = 0.0 ! ! A26 A(8,9,13) 120.1441 -DE/DX = 0.0 ! ! A27 A(10,9,13) 118.3433 -DE/DX = 0.0 ! ! A28 A(7,10,9) 120.7131 -DE/DX = 0.0 ! ! A29 A(7,10,14) 120.1424 -DE/DX = 0.0 ! ! A30 A(9,10,14) 118.341 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.5034 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0311 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) 102.0048 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0224 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 155.4948 -DE/DX = 0.0 ! ! D6 D(3,1,4,8) -102.4693 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 102.4967 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -102.031 -DE/DX = 0.0 ! ! D9 D(7,1,4,8) 0.0049 -DE/DX = 0.0 ! ! D10 D(2,1,7,10) -175.0233 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) 60.1307 -DE/DX = 0.0 ! ! D12 D(2,1,7,16) -53.2128 -DE/DX = 0.0 ! ! D13 D(3,1,7,10) 70.7748 -DE/DX = 0.0 ! ! D14 D(3,1,7,11) -54.0712 -DE/DX = 0.0 ! ! D15 D(3,1,7,16) -167.4147 -DE/DX = 0.0 ! ! D16 D(4,1,7,10) -52.083 -DE/DX = 0.0 ! ! D17 D(4,1,7,11) -176.9289 -DE/DX = 0.0 ! ! D18 D(4,1,7,16) 69.7276 -DE/DX = 0.0 ! ! D19 D(1,4,8,9) 52.0735 -DE/DX = 0.0 ! ! D20 D(1,4,8,12) 176.9249 -DE/DX = 0.0 ! ! D21 D(1,4,8,15) -69.7268 -DE/DX = 0.0 ! ! D22 D(5,4,8,9) -70.7817 -DE/DX = 0.0 ! ! D23 D(5,4,8,12) 54.0697 -DE/DX = 0.0 ! ! D24 D(5,4,8,15) 167.418 -DE/DX = 0.0 ! ! D25 D(6,4,8,9) 175.0235 -DE/DX = 0.0 ! ! D26 D(6,4,8,12) -60.1251 -DE/DX = 0.0 ! ! D27 D(6,4,8,15) 53.2232 -DE/DX = 0.0 ! ! D28 D(1,7,10,9) 59.6421 -DE/DX = 0.0 ! ! D29 D(1,7,10,14) -109.9228 -DE/DX = 0.0 ! ! D30 D(11,7,10,9) 170.2443 -DE/DX = 0.0 ! ! D31 D(11,7,10,14) 0.6794 -DE/DX = 0.0 ! ! D32 D(16,7,10,9) -33.4776 -DE/DX = 0.0 ! ! D33 D(16,7,10,14) 156.9574 -DE/DX = 0.0 ! ! D34 D(4,8,9,10) -59.6246 -DE/DX = 0.0 ! ! D35 D(4,8,9,13) 109.9288 -DE/DX = 0.0 ! ! D36 D(12,8,9,10) -170.2631 -DE/DX = 0.0 ! ! D37 D(12,8,9,13) -0.7096 -DE/DX = 0.0 ! ! D38 D(15,8,9,10) 33.5113 -DE/DX = 0.0 ! ! D39 D(15,8,9,13) -156.9352 -DE/DX = 0.0 ! ! D40 D(8,9,10,7) -0.0192 -DE/DX = 0.0 ! ! D41 D(8,9,10,14) 169.7298 -DE/DX = 0.0 ! ! D42 D(13,9,10,7) -169.7569 -DE/DX = 0.0 ! ! D43 D(13,9,10,14) -0.0079 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456350 0.691165 -0.254044 2 1 0 1.983645 1.247546 0.510692 3 1 0 1.292640 1.243252 -1.171653 4 6 0 1.456488 -0.690546 -0.253873 5 1 0 1.293227 -1.242756 -1.171523 6 1 0 1.984333 -1.246602 0.510749 7 6 0 -0.380126 1.410147 0.509810 8 6 0 -0.379223 -1.410231 0.509716 9 6 0 -1.259995 -0.705884 -0.285145 10 6 0 -1.260277 0.705261 -0.285213 11 1 0 -0.266338 2.480538 0.400901 12 1 0 -0.265285 -2.480646 0.401034 13 1 0 -1.845959 -1.223359 -1.044241 14 1 0 -1.846363 1.222392 -1.044463 15 1 0 -0.064348 -1.040146 1.480470 16 1 0 -0.064851 1.040305 1.480525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082784 0.000000 3 H 1.083332 1.818734 0.000000 4 C 1.381711 2.149106 2.146798 0.000000 5 H 2.146724 3.083525 2.486008 1.083361 0.000000 6 H 2.149096 2.494148 3.083551 1.082804 1.818703 7 C 2.114959 2.369358 2.377671 2.892970 3.558776 8 C 2.892839 3.556252 3.558525 2.114438 2.377331 9 C 3.054707 3.869166 3.331812 2.716705 2.755511 10 C 2.716843 3.383870 2.755467 3.054517 3.331772 11 H 2.568748 2.568024 2.536576 3.667783 4.332168 12 H 3.667906 4.355356 4.332193 2.568630 2.536586 13 H 3.898084 4.815502 3.993897 3.437256 3.141826 14 H 3.437277 4.133776 3.141648 3.897843 3.993761 15 H 2.884180 3.219982 3.753543 2.333047 2.986156 16 H 2.333384 2.275932 2.986306 2.884173 3.753679 6 7 8 9 10 6 H 0.000000 7 C 3.556540 0.000000 8 C 2.369213 2.820378 0.000000 9 C 3.384004 2.425636 1.379734 0.000000 10 C 3.869214 1.379708 2.425587 1.411145 0.000000 11 H 4.355360 1.081918 3.893927 3.407536 2.147156 12 H 2.568206 3.894007 1.081934 2.147107 3.407484 13 H 4.133965 3.391032 2.144999 1.089662 2.153769 14 H 4.815479 2.144963 3.390969 2.153750 1.089670 15 H 2.275978 2.654399 1.085575 2.158402 2.755781 16 H 3.220181 1.085573 2.654511 2.755927 2.158502 11 12 13 14 15 11 H 0.000000 12 H 4.961184 0.000000 13 H 4.278142 2.483570 0.000000 14 H 2.483644 4.278055 2.445751 0.000000 15 H 3.688020 1.811242 3.095460 3.830136 0.000000 16 H 1.811203 3.688166 3.830270 3.095562 2.080451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456350 -0.691165 -0.254044 2 1 0 -1.983645 -1.247546 0.510692 3 1 0 -1.292640 -1.243252 -1.171653 4 6 0 -1.456488 0.690546 -0.253873 5 1 0 -1.293227 1.242756 -1.171523 6 1 0 -1.984333 1.246602 0.510749 7 6 0 0.380126 -1.410147 0.509810 8 6 0 0.379223 1.410231 0.509716 9 6 0 1.259995 0.705884 -0.285145 10 6 0 1.260277 -0.705261 -0.285213 11 1 0 0.266338 -2.480538 0.400901 12 1 0 0.265285 2.480646 0.401034 13 1 0 1.845959 1.223359 -1.044241 14 1 0 1.846363 -1.222392 -1.044463 15 1 0 0.064348 1.040146 1.480470 16 1 0 0.064851 -1.040305 1.480525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992058 3.8663520 2.4558356 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RPM6|ZDO|C6H10|ESC14|15-Nov-2016|0| |# opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid=ul trafine pop=full||Title Card Required||0,1|C,1.45634976,0.69116458,-0. 25404377|H,1.98364548,1.24754606,0.51069215|H,1.29264041,1.24325205,-1 .17165329|C,1.45648755,-0.69054596,-0.25387301|H,1.29322727,-1.2427557 4,-1.17152332|H,1.98433251,-1.24660177,0.51074866|C,-0.38012595,1.4101 4727,0.50981024|C,-0.3792229,-1.41023066,0.50971558|C,-1.25999454,-0.7 0588382,-0.28514463|C,-1.26027746,0.70526092,-0.28521293|H,-0.26633786 ,2.48053845,0.40090115|H,-0.26528538,-2.48064565,0.40103427|H,-1.84595 933,-1.22335891,-1.04424132|H,-1.84636261,1.22239222,-1.04446259|H,-0. 06434797,-1.04014604,1.48047012|H,-0.06485135,1.04030533,1.4805253||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=3.196e-009|RMSF=2.8 47e-005|Dipole=0.2092096,-0.0000317,0.058133|Polar=0.,0.,0.,0.,0.,0.|P G=C01 [X(C6H10)]||@ EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 12:35:55 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 1_Butadiene+ethene_PM6_MO_SM.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.45634976,0.69116458,-0.25404377 H,0,1.98364548,1.24754606,0.51069215 H,0,1.29264041,1.24325205,-1.17165329 C,0,1.45648755,-0.69054596,-0.25387301 H,0,1.29322727,-1.24275574,-1.17152332 H,0,1.98433251,-1.24660177,0.51074866 C,0,-0.38012595,1.41014727,0.50981024 C,0,-0.3792229,-1.41023066,0.50971558 C,0,-1.25999454,-0.70588382,-0.28514463 C,0,-1.26027746,0.70526092,-0.28521293 H,0,-0.26633786,2.48053845,0.40090115 H,0,-0.26528538,-2.48064565,0.40103427 H,0,-1.84595933,-1.22335891,-1.04424132 H,0,-1.84636261,1.22239222,-1.04446259 H,0,-0.06434797,-1.04014604,1.48047012 H,0,-0.06485135,1.04030533,1.4805253 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0833 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3817 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.115 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0834 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(4,8) 2.1144 calculate D2E/DX2 analytically ! ! R8 R(7,10) 1.3797 calculate D2E/DX2 analytically ! ! R9 R(7,11) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(7,16) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.3797 calculate D2E/DX2 analytically ! ! R12 R(8,12) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(8,15) 1.0856 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.4111 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.0897 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0897 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2019 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9111 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 89.6045 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.6465 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 90.0833 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 109.8765 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.6371 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.9085 calculate D2E/DX2 analytically ! ! A9 A(1,4,8) 109.8967 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.1949 calculate D2E/DX2 analytically ! ! A11 A(5,4,8) 90.0898 calculate D2E/DX2 analytically ! ! A12 A(6,4,8) 89.6228 calculate D2E/DX2 analytically ! ! A13 A(1,7,10) 99.912 calculate D2E/DX2 analytically ! ! A14 A(1,7,11) 102.0432 calculate D2E/DX2 analytically ! ! A15 A(1,7,16) 87.4183 calculate D2E/DX2 analytically ! ! A16 A(10,7,11) 120.9667 calculate D2E/DX2 analytically ! ! A17 A(10,7,16) 121.7673 calculate D2E/DX2 analytically ! ! A18 A(11,7,16) 113.3612 calculate D2E/DX2 analytically ! ! A19 A(4,8,9) 99.9281 calculate D2E/DX2 analytically ! ! A20 A(4,8,12) 102.0661 calculate D2E/DX2 analytically ! ! A21 A(4,8,15) 87.4255 calculate D2E/DX2 analytically ! ! A22 A(9,8,12) 120.9584 calculate D2E/DX2 analytically ! ! A23 A(9,8,15) 121.7551 calculate D2E/DX2 analytically ! ! A24 A(12,8,15) 113.3635 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 120.7072 calculate D2E/DX2 analytically ! ! A26 A(8,9,13) 120.1441 calculate D2E/DX2 analytically ! ! A27 A(10,9,13) 118.3433 calculate D2E/DX2 analytically ! ! A28 A(7,10,9) 120.7131 calculate D2E/DX2 analytically ! ! A29 A(7,10,14) 120.1424 calculate D2E/DX2 analytically ! ! A30 A(9,10,14) 118.341 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.5034 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0311 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,8) 102.0048 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0224 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 155.4948 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,8) -102.4693 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) 102.4967 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) -102.031 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,8) 0.0049 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,10) -175.0233 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,11) 60.1307 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,16) -53.2128 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,10) 70.7748 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,11) -54.0712 calculate D2E/DX2 analytically ! ! D15 D(3,1,7,16) -167.4147 calculate D2E/DX2 analytically ! ! D16 D(4,1,7,10) -52.083 calculate D2E/DX2 analytically ! ! D17 D(4,1,7,11) -176.9289 calculate D2E/DX2 analytically ! ! D18 D(4,1,7,16) 69.7276 calculate D2E/DX2 analytically ! ! D19 D(1,4,8,9) 52.0735 calculate D2E/DX2 analytically ! ! D20 D(1,4,8,12) 176.9249 calculate D2E/DX2 analytically ! ! D21 D(1,4,8,15) -69.7268 calculate D2E/DX2 analytically ! ! D22 D(5,4,8,9) -70.7817 calculate D2E/DX2 analytically ! ! D23 D(5,4,8,12) 54.0697 calculate D2E/DX2 analytically ! ! D24 D(5,4,8,15) 167.418 calculate D2E/DX2 analytically ! ! D25 D(6,4,8,9) 175.0235 calculate D2E/DX2 analytically ! ! D26 D(6,4,8,12) -60.1251 calculate D2E/DX2 analytically ! ! D27 D(6,4,8,15) 53.2232 calculate D2E/DX2 analytically ! ! D28 D(1,7,10,9) 59.6421 calculate D2E/DX2 analytically ! ! D29 D(1,7,10,14) -109.9228 calculate D2E/DX2 analytically ! ! D30 D(11,7,10,9) 170.2443 calculate D2E/DX2 analytically ! ! D31 D(11,7,10,14) 0.6794 calculate D2E/DX2 analytically ! ! D32 D(16,7,10,9) -33.4776 calculate D2E/DX2 analytically ! ! D33 D(16,7,10,14) 156.9574 calculate D2E/DX2 analytically ! ! D34 D(4,8,9,10) -59.6246 calculate D2E/DX2 analytically ! ! D35 D(4,8,9,13) 109.9288 calculate D2E/DX2 analytically ! ! D36 D(12,8,9,10) -170.2631 calculate D2E/DX2 analytically ! ! D37 D(12,8,9,13) -0.7096 calculate D2E/DX2 analytically ! ! D38 D(15,8,9,10) 33.5113 calculate D2E/DX2 analytically ! ! D39 D(15,8,9,13) -156.9352 calculate D2E/DX2 analytically ! ! D40 D(8,9,10,7) -0.0192 calculate D2E/DX2 analytically ! ! D41 D(8,9,10,14) 169.7298 calculate D2E/DX2 analytically ! ! D42 D(13,9,10,7) -169.7569 calculate D2E/DX2 analytically ! ! D43 D(13,9,10,14) -0.0079 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456350 0.691165 -0.254044 2 1 0 1.983645 1.247546 0.510692 3 1 0 1.292640 1.243252 -1.171653 4 6 0 1.456488 -0.690546 -0.253873 5 1 0 1.293227 -1.242756 -1.171523 6 1 0 1.984333 -1.246602 0.510749 7 6 0 -0.380126 1.410147 0.509810 8 6 0 -0.379223 -1.410231 0.509716 9 6 0 -1.259995 -0.705884 -0.285145 10 6 0 -1.260277 0.705261 -0.285213 11 1 0 -0.266338 2.480538 0.400901 12 1 0 -0.265285 -2.480646 0.401034 13 1 0 -1.845959 -1.223359 -1.044241 14 1 0 -1.846363 1.222392 -1.044463 15 1 0 -0.064348 -1.040146 1.480470 16 1 0 -0.064851 1.040305 1.480525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082784 0.000000 3 H 1.083332 1.818734 0.000000 4 C 1.381711 2.149106 2.146798 0.000000 5 H 2.146724 3.083525 2.486008 1.083361 0.000000 6 H 2.149096 2.494148 3.083551 1.082804 1.818703 7 C 2.114959 2.369358 2.377671 2.892970 3.558776 8 C 2.892839 3.556252 3.558525 2.114438 2.377331 9 C 3.054707 3.869166 3.331812 2.716705 2.755511 10 C 2.716843 3.383870 2.755467 3.054517 3.331772 11 H 2.568748 2.568024 2.536576 3.667783 4.332168 12 H 3.667906 4.355356 4.332193 2.568630 2.536586 13 H 3.898084 4.815502 3.993897 3.437256 3.141826 14 H 3.437277 4.133776 3.141648 3.897843 3.993761 15 H 2.884180 3.219982 3.753543 2.333047 2.986156 16 H 2.333384 2.275932 2.986306 2.884173 3.753679 6 7 8 9 10 6 H 0.000000 7 C 3.556540 0.000000 8 C 2.369213 2.820378 0.000000 9 C 3.384004 2.425636 1.379734 0.000000 10 C 3.869214 1.379708 2.425587 1.411145 0.000000 11 H 4.355360 1.081918 3.893927 3.407536 2.147156 12 H 2.568206 3.894007 1.081934 2.147107 3.407484 13 H 4.133965 3.391032 2.144999 1.089662 2.153769 14 H 4.815479 2.144963 3.390969 2.153750 1.089670 15 H 2.275978 2.654399 1.085575 2.158402 2.755781 16 H 3.220181 1.085573 2.654511 2.755927 2.158502 11 12 13 14 15 11 H 0.000000 12 H 4.961184 0.000000 13 H 4.278142 2.483570 0.000000 14 H 2.483644 4.278055 2.445751 0.000000 15 H 3.688020 1.811242 3.095460 3.830136 0.000000 16 H 1.811203 3.688166 3.830270 3.095562 2.080451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456350 -0.691165 -0.254044 2 1 0 -1.983645 -1.247546 0.510692 3 1 0 -1.292640 -1.243252 -1.171653 4 6 0 -1.456488 0.690546 -0.253873 5 1 0 -1.293227 1.242756 -1.171523 6 1 0 -1.984333 1.246602 0.510749 7 6 0 0.380126 -1.410147 0.509810 8 6 0 0.379223 1.410231 0.509716 9 6 0 1.259995 0.705884 -0.285145 10 6 0 1.260277 -0.705261 -0.285213 11 1 0 0.266338 -2.480538 0.400901 12 1 0 0.265285 2.480646 0.401034 13 1 0 1.845959 1.223359 -1.044241 14 1 0 1.846363 -1.222392 -1.044463 15 1 0 0.064348 1.040146 1.480470 16 1 0 0.064851 -1.040305 1.480525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992058 3.8663520 2.4558356 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.752102184428 -1.306111808841 -0.480073151477 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -3.748546671346 -2.357520445595 0.965068301304 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -2.442736332725 -2.349405924147 -2.214103841205 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.752362606858 1.304942706677 -0.479750461842 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.443845404093 2.348467963158 -2.213858233500 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -3.749845036799 2.355735888017 0.965175089728 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 0.718333976456 -2.664792137961 0.963401732930 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 0.716627383612 2.664949740950 0.963222851454 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 2.381044587720 1.333927134414 -0.538845259374 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 2.381579266892 -1.332749958040 -0.538974327669 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 0.503305677886 -4.687538326269 0.757593379448 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 0.501316645837 4.687740917529 0.757844939791 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 3.488357550452 2.311813350824 -1.973330111854 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 3.489119704816 -2.309986474061 -1.973748251555 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.121600009729 1.965591154710 2.797683074310 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.122551315879 -1.965892167363 2.797787349398 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0479928327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 1_Butadiene+ethene_PM6_MO_SM.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860237106 A.U. after 2 cycles NFock= 1 Conv=0.25D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.40D-04 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.98D-08 Max=3.14D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.85D-09 Max=9.74D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95268 -0.92622 -0.80596 -0.75183 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46232 -0.46104 -0.44020 -0.42924 Alpha occ. eigenvalues -- -0.32756 -0.32532 Alpha virt. eigenvalues -- 0.01733 0.03067 0.09827 0.18494 0.19367 Alpha virt. eigenvalues -- 0.20971 0.21009 0.21630 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95268 -0.92622 -0.80596 -0.75183 1 1 C 1S 0.27700 0.50618 -0.11945 -0.12799 0.40902 2 1PX 0.04592 -0.04487 -0.03281 0.05737 -0.03689 3 1PY 0.06288 0.14405 0.08510 -0.08307 -0.27848 4 1PZ 0.01255 -0.00511 -0.01091 0.06219 -0.00321 5 2 H 1S 0.11318 0.21066 -0.07937 -0.01904 0.28975 6 3 H 1S 0.11891 0.19663 -0.08210 -0.05944 0.27196 7 4 C 1S 0.27705 0.50623 0.11921 -0.12785 -0.40901 8 1PX 0.04594 -0.04487 0.03283 0.05736 0.03706 9 1PY -0.06284 -0.14403 0.08521 0.08317 -0.27844 10 1PZ 0.01254 -0.00515 0.01093 0.06222 0.00320 11 5 H 1S 0.11893 0.19668 0.08200 -0.05937 -0.27195 12 6 H 1S 0.11319 0.21070 0.07926 -0.01897 -0.28973 13 7 C 1S 0.34933 -0.08946 -0.47058 0.36869 -0.04129 14 1PX 0.04145 -0.11779 -0.05601 -0.05845 -0.16472 15 1PY 0.09847 -0.03985 0.01111 -0.08497 -0.02314 16 1PZ -0.05788 0.03548 0.05760 0.12105 0.05071 17 8 C 1S 0.34940 -0.08925 0.47058 0.36863 0.04137 18 1PX 0.04152 -0.11784 0.05607 -0.05849 0.16479 19 1PY -0.09845 0.03978 0.01115 0.08494 -0.02302 20 1PZ -0.05786 0.03544 -0.05757 0.12108 -0.05063 21 9 C 1S 0.42078 -0.30391 0.28789 -0.26968 0.18313 22 1PX -0.08918 -0.01586 -0.08316 -0.14991 0.01598 23 1PY -0.06853 0.06944 0.20462 0.20389 0.12114 24 1PZ 0.05901 -0.01162 0.06472 0.17741 0.00875 25 10 C 1S 0.42077 -0.30402 -0.28783 -0.26964 -0.18318 26 1PX -0.08918 -0.01581 0.08305 -0.14981 -0.01608 27 1PY 0.06849 -0.06937 0.20470 -0.20400 0.12108 28 1PZ 0.05903 -0.01166 -0.06472 0.17742 -0.00868 29 11 H 1S 0.12144 -0.01634 -0.22680 0.21653 0.00742 30 12 H 1S 0.12146 -0.01626 0.22680 0.21650 -0.00734 31 13 H 1S 0.13872 -0.12357 0.13521 -0.18309 0.11906 32 14 H 1S 0.13872 -0.12362 -0.13518 -0.18307 -0.11910 33 15 H 1S 0.16154 -0.00778 0.17523 0.23629 -0.03387 34 16 H 1S 0.16149 -0.00785 -0.17523 0.23630 0.03395 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53047 -0.51235 1 1 C 1S -0.14374 0.01032 -0.00301 -0.02072 0.02209 2 1PX 0.03178 -0.00561 -0.20020 0.10981 0.11557 3 1PY 0.09367 -0.09576 -0.04475 -0.19050 0.56147 4 1PZ 0.04969 -0.13616 0.42621 -0.22218 -0.02971 5 2 H 1S -0.07764 -0.02109 0.28219 -0.07468 -0.25517 6 3 H 1S -0.12470 0.11907 -0.24209 0.19873 -0.17014 7 4 C 1S 0.14374 0.01029 -0.00301 -0.02073 0.02210 8 1PX -0.03189 -0.00567 -0.20023 0.10974 0.11577 9 1PY 0.09359 0.09578 0.04461 0.19056 -0.56143 10 1PZ -0.04973 -0.13615 0.42621 -0.22204 -0.02976 11 5 H 1S 0.12470 0.11906 -0.24210 0.19865 -0.17016 12 6 H 1S 0.07763 -0.02108 0.28218 -0.07463 -0.25517 13 7 C 1S 0.23980 0.06009 -0.00925 -0.00422 0.02874 14 1PX -0.14985 0.01548 -0.08306 -0.24073 -0.00965 15 1PY -0.11924 -0.34622 -0.09865 -0.04829 -0.04920 16 1PZ 0.25308 -0.15536 0.15883 0.30702 0.14765 17 8 C 1S -0.23980 0.06012 -0.00923 -0.00419 0.02879 18 1PX 0.14986 0.01531 -0.08312 -0.24078 -0.00959 19 1PY -0.11910 0.34628 0.09861 0.04807 0.04887 20 1PZ -0.25306 -0.15531 0.15891 0.30697 0.14781 21 9 C 1S 0.28064 0.00137 0.02507 -0.01991 -0.01976 22 1PX 0.07044 0.13015 0.20762 0.18661 0.14015 23 1PY 0.16664 0.29726 -0.03806 -0.28605 0.05548 24 1PZ -0.11745 -0.23169 -0.13226 -0.16005 -0.07074 25 10 C 1S -0.28060 0.00140 0.02507 -0.01987 -0.01978 26 1PX -0.07044 0.13027 0.20757 0.18652 0.14026 27 1PY 0.16662 -0.29720 0.03816 0.28612 -0.05543 28 1PZ 0.11740 -0.23174 -0.13229 -0.16014 -0.07094 29 11 H 1S 0.18745 0.26313 0.05765 0.03532 0.03398 30 12 H 1S -0.18741 0.26317 0.05766 0.03526 0.03377 31 13 H 1S 0.25966 0.24393 0.13823 0.04720 0.10219 32 14 H 1S -0.25959 0.24397 0.13823 0.04730 0.10232 33 15 H 1S -0.24392 -0.14802 0.10467 0.23692 0.10528 34 16 H 1S 0.24394 -0.14803 0.10463 0.23692 0.10511 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46232 -0.46104 -0.44020 -0.42924 1 1 C 1S 0.02241 0.01005 -0.00097 0.00357 -0.00030 2 1PX -0.00035 -0.30189 -0.12247 -0.16844 0.15847 3 1PY -0.00338 -0.03416 0.00141 0.10868 0.00106 4 1PZ 0.04527 -0.19246 0.26761 -0.04932 -0.37586 5 2 H 1S 0.03485 0.02271 0.20563 -0.00891 -0.28241 6 3 H 1S -0.02439 0.09385 -0.19869 -0.03130 0.27951 7 4 C 1S -0.02237 0.01000 0.00118 0.00354 0.00030 8 1PX 0.00019 -0.30463 0.11575 -0.16852 -0.15854 9 1PY -0.00373 0.03406 0.00221 -0.10872 0.00088 10 1PZ -0.04548 -0.18651 -0.27176 -0.04930 0.37594 11 5 H 1S 0.02438 0.08949 0.20067 -0.03133 -0.27959 12 6 H 1S -0.03501 0.02734 -0.20506 -0.00881 0.28244 13 7 C 1S 0.05076 -0.00645 -0.05273 0.00573 -0.01049 14 1PX 0.08760 0.31416 -0.11027 0.07432 -0.10580 15 1PY 0.48467 0.04615 0.01201 -0.32988 0.05687 16 1PZ 0.11775 0.22281 0.29735 -0.03743 0.23670 17 8 C 1S -0.05073 -0.00762 0.05259 0.00572 0.01051 18 1PX -0.08763 0.31185 0.11718 0.07429 0.10581 19 1PY 0.48465 -0.04663 0.01110 0.32992 0.05688 20 1PZ -0.11736 0.22943 -0.29238 -0.03730 -0.23674 21 9 C 1S -0.06363 0.02384 -0.06534 0.04699 -0.02026 22 1PX 0.14301 0.28719 -0.24806 0.04255 -0.14717 23 1PY 0.00416 0.18533 -0.02346 -0.38699 0.00539 24 1PZ -0.20134 0.27394 0.20969 0.19853 0.13743 25 10 C 1S 0.06364 0.02232 0.06584 0.04698 0.02026 26 1PX -0.14260 0.28196 0.25424 0.04240 0.14698 27 1PY 0.00400 -0.18466 -0.02734 0.38699 0.00538 28 1PZ 0.20154 0.27817 -0.20370 0.19849 -0.13755 29 11 H 1S -0.34734 -0.08431 -0.05482 0.26967 -0.06255 30 12 H 1S 0.34732 -0.08572 0.05298 0.26967 0.06252 31 13 H 1S 0.12708 0.05742 -0.27203 -0.22247 -0.16179 32 14 H 1S -0.12699 0.05160 0.27320 -0.22244 0.16181 33 15 H 1S -0.18654 0.09355 -0.19957 -0.15848 -0.18446 34 16 H 1S 0.18673 0.08898 0.20157 -0.15852 0.18445 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32532 0.01733 0.03067 0.09827 1 1 C 1S 0.02661 0.07472 0.04550 -0.06998 -0.05845 2 1PX -0.21131 0.48038 0.21537 -0.48668 -0.34844 3 1PY -0.02411 -0.09965 -0.04231 0.07013 0.05627 4 1PZ -0.10630 0.18722 0.09136 -0.19673 -0.14642 5 2 H 1S 0.05234 0.00934 0.04845 0.04316 -0.00078 6 3 H 1S 0.07595 0.02246 0.04264 0.03137 0.00200 7 4 C 1S -0.02445 0.07556 0.04524 0.07031 0.05858 8 1PX 0.22468 0.47408 0.21291 0.48756 0.34859 9 1PY -0.02126 0.10042 0.04202 0.07052 0.05645 10 1PZ 0.11152 0.18418 0.09037 0.19716 0.14651 11 5 H 1S -0.07535 0.02455 0.04282 -0.03122 -0.00196 12 6 H 1S -0.05211 0.01082 0.04867 -0.04301 0.00078 13 7 C 1S -0.05811 -0.04364 -0.08129 0.01800 0.04920 14 1PX 0.46864 0.02861 0.47993 0.03137 -0.34790 15 1PY -0.16064 -0.03596 -0.14472 0.00606 0.09819 16 1PZ 0.26357 -0.04615 0.28345 0.02217 -0.17974 17 8 C 1S 0.05699 -0.04528 -0.08134 -0.01840 -0.04934 18 1PX -0.46740 0.04179 0.47980 -0.02913 0.34813 19 1PY -0.15967 0.04049 0.14481 0.00676 0.09836 20 1PZ -0.26477 -0.03881 0.28351 -0.02082 0.17986 21 9 C 1S 0.00058 0.00638 -0.00428 0.01679 -0.05372 22 1PX -0.20166 0.34475 -0.22960 0.34318 -0.30368 23 1PY -0.03505 0.02242 -0.04743 0.00925 -0.00294 24 1PZ -0.24987 0.30024 -0.20960 0.29205 -0.29852 25 10 C 1S -0.00041 0.00636 -0.00422 -0.01677 0.05368 26 1PX 0.21148 0.33898 -0.22823 -0.34428 0.30372 27 1PY -0.03554 -0.02129 0.04731 0.00932 -0.00280 28 1PZ 0.25828 0.29291 -0.20836 -0.29291 0.29838 29 11 H 1S 0.04148 0.00812 0.00704 0.00187 0.02134 30 12 H 1S -0.04123 0.00928 0.00712 -0.00185 -0.02129 31 13 H 1S 0.05366 -0.00743 -0.03354 -0.01105 0.00097 32 14 H 1S -0.05388 -0.00585 -0.03361 0.01091 -0.00102 33 15 H 1S 0.00525 -0.09717 0.01224 -0.07277 0.01738 34 16 H 1S -0.00805 -0.09687 0.01188 0.07275 -0.01737 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19367 0.20971 0.21009 0.21630 1 1 C 1S 0.01086 0.00307 0.20496 -0.02623 -0.01622 2 1PX 0.00026 0.01142 0.06925 0.17159 -0.00047 3 1PY 0.02357 -0.00186 0.62759 0.01702 0.01600 4 1PZ 0.00050 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24 1PZ 0.04755 0.29513 -0.00633 0.00460 0.07002 25 10 C 1S 0.14356 0.07198 -0.00600 0.02410 0.24173 26 1PX 0.05681 -0.29654 0.00657 -0.00121 -0.07206 27 1PY 0.56922 -0.06259 -0.03717 -0.01692 -0.15070 28 1PZ -0.04721 0.29528 0.00639 0.00453 0.06965 29 11 H 1S 0.24693 0.04549 0.02626 -0.02832 -0.29841 30 12 H 1S -0.24693 0.04578 -0.02694 -0.02799 -0.29823 31 13 H 1S -0.11056 0.31084 0.01429 -0.02079 -0.16586 32 14 H 1S 0.11085 0.31073 -0.01468 -0.02062 -0.16602 33 15 H 1S 0.07506 -0.20609 -0.01918 0.03865 0.28571 34 16 H 1S -0.07530 -0.20594 0.01977 0.03838 0.28627 26 27 28 29 30 V V V V V Eigenvalues -- 0.21824 0.22492 0.22902 0.23496 0.23825 1 1 C 1S -0.00721 0.08882 0.09921 -0.47075 -0.02679 2 1PX 0.01918 -0.03848 -0.02252 0.13205 -0.00495 3 1PY -0.00770 0.02371 -0.06801 -0.03117 -0.04020 4 1PZ 0.00284 0.01454 -0.01952 -0.06258 0.02912 5 2 H 1S 0.00307 -0.07159 -0.07835 0.40782 -0.02321 6 3 H 1S 0.00451 -0.03586 -0.10350 0.25273 0.01886 7 4 C 1S 0.00712 -0.08880 0.09909 0.47085 0.02659 8 1PX -0.01919 0.03851 -0.02252 -0.13217 0.00500 9 1PY -0.00778 0.02374 0.06775 -0.03116 -0.04035 10 1PZ -0.00268 -0.01451 -0.01960 0.06240 -0.02909 11 5 H 1S -0.00428 0.03585 -0.10336 -0.25293 -0.01865 12 6 H 1S -0.00311 0.07156 -0.07807 -0.40785 0.02338 13 7 C 1S -0.21348 0.16705 0.39958 -0.00827 -0.18664 14 1PX -0.23195 -0.01917 -0.04587 -0.01074 0.05095 15 1PY -0.03904 0.11572 -0.14255 0.01540 0.36983 16 1PZ 0.34152 0.15096 0.14485 -0.01118 0.00770 17 8 C 1S 0.21301 -0.16690 0.39985 0.00843 0.18652 18 1PX 0.23188 0.01903 -0.04571 0.01069 -0.05096 19 1PY -0.03820 0.11609 0.14264 0.01547 0.36970 20 1PZ -0.34168 -0.15103 0.14483 0.01130 -0.00775 21 9 C 1S -0.35180 0.34050 -0.00645 0.07379 0.15131 22 1PX 0.24861 0.13144 0.05834 0.04245 -0.07863 23 1PY -0.03116 -0.05522 -0.03328 0.00473 -0.28452 24 1PZ -0.17386 -0.15553 -0.08055 -0.07031 0.10171 25 10 C 1S 0.35218 -0.34049 -0.00618 -0.07369 -0.15148 26 1PX -0.24876 -0.13145 0.05832 -0.04240 0.07869 27 1PY -0.03154 -0.05526 0.03314 0.00465 -0.28437 28 1PZ 0.17416 0.15560 -0.08061 0.07023 -0.10170 29 11 H 1S 0.14834 0.00117 -0.38424 0.00013 0.43433 30 12 H 1S -0.14870 -0.00159 -0.38452 -0.00029 -0.43414 31 13 H 1S 0.04799 -0.39982 -0.05162 -0.11414 0.11043 32 14 H 1S -0.04810 0.39988 -0.05194 0.11399 -0.11022 33 15 H 1S 0.20200 0.31407 -0.32130 0.00288 -0.02467 34 16 H 1S -0.20135 -0.31400 -0.32122 -0.00305 0.02478 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S -0.04493 0.10559 -0.35994 0.06478 2 1PX 0.00375 0.16429 0.05120 0.01036 3 1PY 0.03304 0.00726 0.27300 -0.01618 4 1PZ 0.00740 -0.45092 0.05029 0.00116 5 2 H 1S 0.04072 0.27308 0.32986 -0.05596 6 3 H 1S 0.04542 -0.42410 0.37692 -0.05666 7 4 C 1S -0.04478 -0.11010 -0.35855 -0.06470 8 1PX 0.00374 -0.16356 0.05347 -0.01036 9 1PY -0.03304 0.00371 -0.27293 -0.01612 10 1PZ 0.00745 0.45138 0.04466 -0.00116 11 5 H 1S 0.04534 0.42867 0.37149 0.05658 12 6 H 1S 0.04058 -0.26877 0.33317 0.05587 13 7 C 1S 0.09238 0.00183 0.10169 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11 5 H 1S 0.85616 12 6 H 1S -0.01057 0.86255 13 7 C 1S 0.00882 0.00897 1.12396 14 1PX -0.03343 -0.03443 -0.03117 0.98521 15 1PY 0.01342 0.01418 -0.03049 -0.00295 1.08814 16 1PZ -0.01841 -0.02080 0.03546 -0.02438 0.04793 17 8 C 1S 0.00665 -0.00044 -0.03376 0.04145 -0.02947 18 1PX -0.01386 -0.02489 0.04134 -0.22933 0.07222 19 1PY -0.00271 -0.00040 0.02946 -0.07234 0.02698 20 1PZ -0.01077 -0.01251 0.01847 -0.12793 0.04455 21 9 C 1S 0.00072 0.00802 -0.00277 -0.00242 -0.01311 22 1PX 0.02825 0.03163 -0.00709 0.00220 -0.01875 23 1PY 0.00430 0.00796 0.00748 0.02565 0.01552 24 1PZ 0.02079 0.03355 -0.01580 -0.02080 -0.00112 25 10 C 1S 0.00161 0.00204 0.29857 0.33387 0.25618 26 1PX -0.00248 -0.00867 -0.36395 0.19691 -0.34411 27 1PY -0.00098 0.00212 -0.23894 -0.30654 -0.06661 28 1PZ -0.00104 -0.00720 0.25190 0.62756 0.12788 29 11 H 1S -0.00233 -0.00197 0.55286 -0.07280 -0.80673 30 12 H 1S 0.00618 0.00681 0.01343 -0.01324 0.00996 31 13 H 1S 0.00669 0.00015 0.03982 0.05909 0.02668 32 14 H 1S 0.00308 0.00248 -0.01270 -0.01418 -0.00702 33 15 H 1S 0.00107 0.00605 0.00453 -0.00089 0.01641 34 16 H 1S 0.00253 0.00585 0.55216 -0.24663 0.30643 16 17 18 19 20 16 1PZ 1.07115 17 8 C 1S 0.01851 1.12396 18 1PX -0.12785 -0.03122 0.98515 19 1PY -0.04459 0.03047 0.00289 1.08813 20 1PZ -0.11499 0.03543 -0.02438 -0.04794 1.07114 21 9 C 1S -0.00891 0.29852 0.33410 -0.25597 -0.27041 22 1PX -0.01476 -0.36421 0.19626 0.34416 0.51655 23 1PY -0.00070 0.23870 0.30666 -0.06627 -0.18067 24 1PZ -0.01487 0.25172 0.62768 -0.12754 0.07664 25 10 C 1S -0.27047 -0.00277 -0.00241 0.01311 -0.00890 26 1PX 0.51648 -0.00709 0.00219 0.01877 -0.01476 27 1PY 0.18095 -0.00748 -0.02567 0.01551 0.00068 28 1PZ 0.07650 -0.01579 -0.02081 0.00112 -0.01487 29 11 H 1S -0.10567 0.01343 -0.01321 -0.00996 -0.00217 30 12 H 1S -0.00218 0.55285 -0.07302 0.80673 -0.10552 31 13 H 1S -0.02003 -0.01269 -0.01420 0.00701 0.02012 32 14 H 1S 0.02012 0.03980 0.05914 -0.02664 -0.02000 33 15 H 1S 0.00241 0.55214 -0.24639 -0.30659 0.70784 34 16 H 1S 0.70782 0.00452 -0.00085 -0.01640 0.00241 21 22 23 24 25 21 9 C 1S 1.10057 22 1PX 0.05279 1.00954 23 1PY 0.02901 0.02693 0.99310 24 1PZ -0.03460 -0.00521 -0.02303 1.05074 25 10 C 1S 0.28489 0.01669 -0.48756 0.03085 1.10056 26 1PX 0.01652 0.36991 -0.01340 0.24250 0.05277 27 1PY 0.48755 0.01382 -0.64806 0.01653 -0.02897 28 1PZ 0.03092 0.24241 -0.01651 0.31140 -0.03464 29 11 H 1S 0.04892 0.00310 -0.06706 0.00971 -0.01343 30 12 H 1S -0.01342 0.01605 -0.00251 -0.00265 0.04892 31 13 H 1S 0.56721 0.42534 0.38018 -0.56417 -0.01954 32 14 H 1S -0.01954 -0.00767 0.01995 -0.01000 0.56720 33 15 H 1S 0.00168 0.02995 -0.00605 0.00072 -0.01653 34 16 H 1S -0.01653 -0.03882 0.01708 -0.03439 0.00167 26 27 28 29 30 26 1PX 1.00956 27 1PY -0.02691 0.99306 28 1PZ -0.00524 0.02305 1.05068 29 11 H 1S 0.01602 0.00253 -0.00268 0.86534 30 12 H 1S 0.00307 0.06706 0.00971 0.00219 0.86535 31 13 H 1S -0.00766 -0.01995 -0.01000 -0.01274 -0.01991 32 14 H 1S 0.42544 -0.37994 -0.56427 -0.01992 -0.01274 33 15 H 1S -0.03884 -0.01709 -0.03440 0.00060 -0.00634 34 16 H 1S 0.02993 0.00607 0.00068 -0.00633 0.00060 31 32 33 34 31 13 H 1S 0.86249 32 14 H 1S -0.01510 0.86250 33 15 H 1S 0.07758 0.00760 0.85080 34 16 H 1S 0.00759 0.07759 0.04884 0.85080 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX 0.00000 1.02286 3 1PY 0.00000 0.00000 1.02277 4 1PZ 0.00000 0.00000 0.00000 1.11571 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85616 7 4 C 1S 0.00000 1.11899 8 1PX 0.00000 0.00000 1.02283 9 1PY 0.00000 0.00000 0.00000 1.02275 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11573 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85616 12 6 H 1S 0.00000 0.86255 13 7 C 1S 0.00000 0.00000 1.12396 14 1PX 0.00000 0.00000 0.00000 0.98521 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08814 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07115 17 8 C 1S 0.00000 1.12396 18 1PX 0.00000 0.00000 0.98515 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07114 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.10057 22 1PX 0.00000 1.00954 23 1PY 0.00000 0.00000 0.99310 24 1PZ 0.00000 0.00000 0.00000 1.05074 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.10056 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.00956 27 1PY 0.00000 0.99306 28 1PZ 0.00000 0.00000 1.05068 29 11 H 1S 0.00000 0.00000 0.00000 0.86534 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86535 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86249 32 14 H 1S 0.00000 0.86250 33 15 H 1S 0.00000 0.00000 0.85080 34 16 H 1S 0.00000 0.00000 0.00000 0.85080 Gross orbital populations: 1 1 1 C 1S 1.11900 2 1PX 1.02286 3 1PY 1.02277 4 1PZ 1.11571 5 2 H 1S 0.86255 6 3 H 1S 0.85616 7 4 C 1S 1.11899 8 1PX 1.02283 9 1PY 1.02275 10 1PZ 1.11573 11 5 H 1S 0.85616 12 6 H 1S 0.86255 13 7 C 1S 1.12396 14 1PX 0.98521 15 1PY 1.08814 16 1PZ 1.07115 17 8 C 1S 1.12396 18 1PX 0.98515 19 1PY 1.08813 20 1PZ 1.07114 21 9 C 1S 1.10057 22 1PX 1.00954 23 1PY 0.99310 24 1PZ 1.05074 25 10 C 1S 1.10056 26 1PX 1.00956 27 1PY 0.99306 28 1PZ 1.05068 29 11 H 1S 0.86534 30 12 H 1S 0.86535 31 13 H 1S 0.86249 32 14 H 1S 0.86250 33 15 H 1S 0.85080 34 16 H 1S 0.85080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280346 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862547 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856155 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280294 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856161 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862549 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268462 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268383 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153957 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153864 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865338 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865347 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862494 0.000000 0.000000 0.000000 14 H 0.000000 0.862500 0.000000 0.000000 15 H 0.000000 0.000000 0.850802 0.000000 16 H 0.000000 0.000000 0.000000 0.850800 Mulliken charges: 1 1 C -0.280346 2 H 0.137453 3 H 0.143845 4 C -0.280294 5 H 0.143839 6 H 0.137451 7 C -0.268462 8 C -0.268383 9 C -0.153957 10 C -0.153864 11 H 0.134662 12 H 0.134653 13 H 0.137506 14 H 0.137500 15 H 0.149198 16 H 0.149200 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000952 4 C 0.000997 7 C 0.015399 8 C 0.015467 9 C -0.016451 10 C -0.016364 APT charges: 1 1 C -0.303751 2 H 0.150702 3 H 0.135684 4 C -0.303740 5 H 0.135668 6 H 0.150701 7 C -0.219772 8 C -0.219602 9 C -0.194500 10 C -0.194274 11 H 0.154893 12 H 0.154922 13 H 0.154296 14 H 0.154243 15 H 0.122209 16 H 0.122248 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017366 4 C -0.017371 7 C 0.057369 8 C 0.057528 9 C -0.040203 10 C -0.040031 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= 0.0001 Z= 0.1478 Tot= 0.5519 N-N= 1.440479928327D+02 E-N=-2.461459473767D+02 KE=-2.102713392101D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057669 -1.075214 2 O -0.952675 -0.971443 3 O -0.926220 -0.941262 4 O -0.805960 -0.818325 5 O -0.751835 -0.777567 6 O -0.656497 -0.680207 7 O -0.619259 -0.613087 8 O -0.588246 -0.586483 9 O -0.530467 -0.499592 10 O -0.512352 -0.489812 11 O -0.501741 -0.505141 12 O -0.462316 -0.453849 13 O -0.461036 -0.480574 14 O -0.440199 -0.447698 15 O -0.429242 -0.457717 16 O -0.327556 -0.360869 17 O -0.325322 -0.354727 18 V 0.017335 -0.260067 19 V 0.030667 -0.254567 20 V 0.098268 -0.218328 21 V 0.184944 -0.168048 22 V 0.193666 -0.188154 23 V 0.209711 -0.151709 24 V 0.210095 -0.237069 25 V 0.216298 -0.211565 26 V 0.218236 -0.178862 27 V 0.224920 -0.243731 28 V 0.229017 -0.244548 29 V 0.234964 -0.245841 30 V 0.238254 -0.189013 31 V 0.239731 -0.207077 32 V 0.244456 -0.201755 33 V 0.244618 -0.228609 34 V 0.249279 -0.209632 Total kinetic energy from orbitals=-2.102713392101D+01 Exact polarizability: 62.759 0.002 67.150 -6.713 -0.004 33.564 Approx polarizability: 52.475 0.005 60.143 -7.641 -0.003 24.976 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 --- -948.8248 -3.2631 -1.9621 -0.5690 -0.0063 0.4069 Low frequencies --- 2.6312 144.9555 200.5525 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5123378 4.9020307 3.6306276 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 -- -948.8248 144.9554 200.5525 Red. masses -- 6.8330 2.0450 4.7314 Frc consts -- 3.6244 0.0253 0.1121 IR Inten -- 15.7250 0.5767 2.1962 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.14 0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 2 1 -0.19 0.05 -0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 3 1 -0.19 0.05 -0.08 -0.20 -0.21 0.29 0.17 0.30 -0.09 4 6 0.31 0.14 0.12 0.07 0.04 -0.16 0.02 0.21 0.09 5 1 -0.19 -0.05 -0.08 0.20 -0.21 -0.29 -0.17 0.30 0.09 6 1 -0.19 -0.05 -0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 7 6 -0.33 0.09 -0.09 0.07 -0.05 -0.05 0.24 -0.15 0.11 8 6 -0.33 -0.09 -0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.10 9 6 0.03 -0.11 -0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 10 6 0.03 0.11 -0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 11 1 -0.10 0.06 -0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 12 1 -0.10 -0.06 -0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 13 1 0.10 0.05 0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 14 1 0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 15 1 0.25 0.07 0.17 -0.10 -0.12 0.02 -0.03 -0.11 -0.01 16 1 0.25 -0.07 0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 4 5 6 A A A Frequencies -- 272.2803 355.0818 406.8267 Red. masses -- 2.6568 2.7481 2.0294 Frc consts -- 0.1160 0.2041 0.1979 IR Inten -- 0.4118 0.6349 1.2597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 -0.11 0.00 0.00 0.11 0.03 0.02 2 1 -0.03 0.01 0.13 -0.09 -0.01 0.01 0.17 -0.03 0.01 3 1 -0.20 0.00 0.06 -0.09 -0.01 0.01 0.18 0.06 0.01 4 6 -0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 0.03 -0.02 5 1 -0.20 0.00 0.06 -0.09 0.01 0.01 -0.18 0.06 -0.01 6 1 -0.03 -0.01 0.13 -0.09 0.01 0.01 -0.17 -0.03 -0.01 7 6 -0.03 -0.07 -0.16 -0.02 0.22 0.01 0.05 -0.01 0.06 8 6 -0.03 0.07 -0.16 -0.02 -0.22 0.01 -0.05 -0.01 -0.06 9 6 0.14 0.00 0.09 0.13 0.00 -0.04 0.11 -0.03 0.12 10 6 0.14 0.00 0.09 0.13 0.00 -0.04 -0.11 -0.03 -0.12 11 1 -0.03 -0.06 -0.35 -0.09 0.21 0.26 -0.06 0.00 0.09 12 1 -0.03 0.06 -0.35 -0.09 -0.21 0.26 0.06 0.00 -0.09 13 1 0.33 -0.04 0.21 0.19 0.11 0.10 0.39 0.01 0.36 14 1 0.33 0.04 0.21 0.19 -0.11 0.10 -0.39 0.01 -0.36 15 1 -0.13 0.22 -0.14 -0.02 -0.47 -0.07 -0.28 0.02 -0.13 16 1 -0.13 -0.22 -0.14 -0.02 0.47 -0.07 0.29 0.02 0.13 7 8 9 A A A Frequencies -- 467.3345 592.4228 662.0246 Red. masses -- 3.6320 2.3568 1.0869 Frc consts -- 0.4674 0.4873 0.2807 IR Inten -- 3.5538 3.2371 6.0065 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 2 1 0.30 0.06 0.14 0.00 0.00 0.01 -0.41 -0.08 -0.29 3 1 0.29 0.05 0.11 -0.04 -0.01 0.00 0.47 0.08 0.08 4 6 -0.27 0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 0.05 5 1 -0.29 0.05 -0.11 0.04 -0.01 0.00 0.47 -0.07 0.08 6 1 -0.30 0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 -0.29 7 6 -0.09 -0.02 -0.08 0.03 0.09 -0.07 0.01 -0.01 -0.01 8 6 0.09 -0.02 0.08 -0.03 0.09 0.07 0.01 0.01 -0.01 9 6 -0.08 -0.04 -0.07 -0.12 -0.13 0.13 0.00 0.00 -0.02 10 6 0.08 -0.04 0.07 0.12 -0.13 -0.13 0.00 0.00 -0.02 11 1 -0.09 -0.02 -0.17 -0.14 0.08 0.30 0.02 -0.01 -0.02 12 1 0.09 -0.02 0.17 0.14 0.08 -0.30 0.02 0.01 -0.02 13 1 -0.25 -0.07 -0.22 -0.22 -0.05 0.08 0.03 0.00 0.01 14 1 0.25 -0.07 0.22 0.22 -0.05 -0.08 0.03 0.00 0.01 15 1 0.01 -0.13 0.00 -0.10 0.48 0.17 -0.02 0.02 -0.02 16 1 -0.01 -0.13 0.00 0.10 0.48 -0.17 -0.02 -0.02 -0.02 10 11 12 A A A Frequencies -- 712.9446 796.7857 863.1658 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7545 0.0023 9.0570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 -0.03 2 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 -0.22 0.42 0.16 3 1 0.01 0.02 -0.02 0.03 -0.02 0.03 0.04 -0.42 0.26 4 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 5 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 6 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 -0.22 -0.42 0.16 7 6 0.00 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 8 6 0.00 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 9 6 0.05 -0.01 0.03 0.07 0.02 0.03 0.01 0.00 0.00 10 6 0.05 0.01 0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 11 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 12 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 13 1 -0.28 -0.02 -0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 14 1 -0.28 0.02 -0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 15 1 0.29 0.16 0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 16 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 13 14 15 A A A Frequencies -- 897.9301 924.1946 927.0139 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9522 26.7368 0.8824 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 2 1 0.21 -0.03 0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 3 1 0.24 0.01 0.07 -0.10 0.02 -0.03 0.46 -0.02 0.13 4 6 0.05 -0.04 0.03 0.00 0.01 0.01 0.01 0.00 -0.05 5 1 0.23 -0.01 0.07 -0.10 -0.02 -0.03 -0.46 -0.02 -0.13 6 1 0.21 0.03 0.10 -0.07 0.02 -0.05 0.45 0.02 0.25 7 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 8 6 -0.03 0.01 -0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 9 6 0.01 0.04 0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 10 6 0.01 -0.04 0.04 0.04 0.02 0.04 0.01 0.00 -0.01 11 1 -0.32 0.02 0.06 0.45 -0.03 0.02 0.01 0.00 -0.02 12 1 -0.32 -0.02 0.06 0.45 0.03 0.03 -0.01 0.00 0.02 13 1 -0.20 -0.06 -0.19 -0.33 -0.02 -0.27 0.00 0.02 0.03 14 1 -0.20 0.06 -0.19 -0.33 0.02 -0.27 0.00 0.02 -0.03 15 1 -0.27 -0.26 -0.21 -0.27 0.11 -0.05 0.04 -0.01 0.02 16 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 16 17 18 A A A Frequencies -- 954.7126 973.5170 1035.6355 Red. masses -- 1.3241 1.4212 1.1320 Frc consts -- 0.7111 0.7936 0.7153 IR Inten -- 5.4607 2.0803 0.7690 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 2 1 0.21 -0.02 0.10 0.00 -0.02 -0.01 0.28 -0.05 0.16 3 1 0.21 -0.02 0.07 0.04 0.01 0.00 0.29 -0.10 0.10 4 6 0.02 -0.03 0.01 0.01 0.00 0.00 0.04 0.00 0.02 5 1 0.21 0.02 0.07 -0.04 0.01 0.00 -0.29 -0.10 -0.10 6 1 0.21 0.02 0.10 0.00 -0.02 0.01 -0.28 -0.05 -0.16 7 6 0.01 0.10 0.03 0.02 -0.02 0.02 0.03 0.03 0.02 8 6 0.01 -0.10 0.03 -0.02 -0.02 -0.02 -0.03 0.03 -0.02 9 6 -0.04 -0.02 -0.03 0.10 0.02 0.08 0.01 -0.02 0.02 10 6 -0.04 0.02 -0.03 -0.10 0.02 -0.08 -0.01 -0.02 -0.02 11 1 0.04 0.11 -0.42 -0.17 0.01 -0.05 -0.19 0.08 -0.27 12 1 0.04 -0.11 -0.42 0.17 0.01 0.05 0.19 0.08 0.27 13 1 0.10 0.11 0.17 -0.48 -0.03 -0.42 0.03 -0.07 0.00 14 1 0.10 -0.11 0.17 0.48 -0.03 0.42 -0.03 -0.07 0.00 15 1 -0.31 0.23 0.01 -0.20 0.00 -0.07 0.39 0.02 0.12 16 1 -0.31 -0.23 0.01 0.20 0.00 0.07 -0.39 0.02 -0.12 19 20 21 A A A Frequencies -- 1047.8554 1092.2826 1092.6864 Red. masses -- 1.4822 1.2162 1.3281 Frc consts -- 0.9589 0.8549 0.9343 IR Inten -- 10.1415 108.4803 4.8997 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.06 0.01 -0.02 0.08 -0.01 0.02 2 1 -0.13 0.02 -0.08 0.34 -0.09 0.18 -0.21 0.08 -0.10 3 1 -0.20 0.04 -0.05 0.41 -0.09 0.12 -0.28 0.00 -0.05 4 6 -0.03 0.00 -0.01 -0.03 -0.01 -0.02 -0.09 -0.01 -0.02 5 1 0.20 0.04 0.05 0.31 0.08 0.10 0.40 0.03 0.09 6 1 0.13 0.02 0.08 0.26 0.06 0.14 0.31 0.10 0.16 7 6 0.01 0.10 0.04 -0.07 0.02 -0.05 0.05 -0.03 0.03 8 6 -0.01 0.10 -0.04 -0.05 -0.01 -0.04 -0.07 -0.04 -0.04 9 6 -0.01 -0.06 0.07 0.00 -0.02 0.02 0.01 0.01 0.01 10 6 0.01 -0.06 -0.07 0.00 0.01 0.03 -0.01 0.02 0.00 11 1 0.39 0.05 -0.28 0.30 -0.04 0.16 -0.27 0.02 -0.07 12 1 -0.39 0.05 0.28 0.20 0.03 0.13 0.36 0.04 0.12 13 1 -0.04 -0.20 -0.06 0.00 -0.07 -0.01 0.00 0.07 0.04 14 1 0.04 -0.20 0.06 0.00 0.04 0.00 0.00 0.09 -0.04 15 1 0.15 -0.31 -0.10 0.28 0.03 0.09 0.38 0.14 0.17 16 1 -0.15 -0.31 0.10 0.38 -0.07 0.13 -0.26 0.13 -0.13 22 23 24 A A A Frequencies -- 1132.4126 1176.4443 1247.8567 Red. masses -- 1.4926 1.2990 1.1550 Frc consts -- 1.1277 1.0592 1.0596 IR Inten -- 0.3232 3.2352 0.8771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 2 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 3 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 4 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 5 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 6 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 7 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 8 6 -0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 9 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 10 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 11 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 12 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 13 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 14 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 15 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 16 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 25 26 27 A A A Frequencies -- 1298.0973 1306.1512 1324.1690 Red. masses -- 1.1636 1.0426 1.1123 Frc consts -- 1.1553 1.0480 1.1491 IR Inten -- 4.1926 0.3247 23.9175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 -0.07 0.00 2 1 0.03 0.00 0.02 -0.08 0.43 0.23 -0.07 0.39 0.29 3 1 0.02 0.01 0.00 0.11 0.44 -0.22 0.15 0.41 -0.26 4 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 -0.07 0.00 5 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 -0.15 0.41 0.26 6 1 0.03 0.00 0.02 -0.08 -0.43 0.23 0.07 0.39 -0.28 7 6 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 8 6 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 9 6 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 10 6 0.04 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 11 1 -0.16 -0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 12 1 -0.16 0.01 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 13 1 0.18 -0.30 -0.16 0.00 0.01 0.01 0.00 -0.01 0.00 14 1 0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 -0.01 0.00 15 1 -0.19 0.42 0.12 0.04 0.02 0.01 0.01 0.02 0.01 16 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 -0.01 0.02 -0.01 28 29 30 A A A Frequencies -- 1328.2476 1388.7396 1444.0577 Red. masses -- 1.1035 2.1703 3.9016 Frc consts -- 1.1471 2.4661 4.7936 IR Inten -- 9.6507 15.5379 1.3730 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 2 1 0.00 0.00 0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 3 1 0.00 0.02 -0.01 0.08 0.03 -0.02 -0.30 -0.05 0.12 4 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.26 0.03 5 1 0.00 0.02 0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 6 1 0.00 0.00 -0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 7 6 0.03 0.02 -0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 8 6 -0.03 0.02 0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 9 6 -0.02 0.03 0.03 0.07 0.12 -0.06 -0.05 0.21 0.04 10 6 0.02 0.03 -0.03 0.07 -0.12 -0.06 -0.05 -0.21 0.04 11 1 -0.26 0.00 0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 12 1 0.26 0.01 -0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 13 1 0.06 -0.17 -0.05 0.15 -0.18 -0.18 0.09 -0.03 0.02 14 1 -0.06 -0.17 0.05 0.15 0.18 -0.18 0.09 0.03 0.02 15 1 0.15 -0.44 -0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 16 1 -0.15 -0.44 0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 31 32 33 A A A Frequencies -- 1606.0252 1609.9142 2704.6520 Red. masses -- 8.9509 7.0506 1.0872 Frc consts -- 13.6025 10.7667 4.6857 IR Inten -- 1.5994 0.1668 0.7415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 0.00 0.01 -0.01 0.01 0.02 0.00 -0.05 2 1 0.11 0.00 -0.18 -0.06 0.03 -0.02 -0.24 -0.27 0.33 3 1 -0.08 0.00 0.19 0.00 0.02 -0.02 -0.06 0.26 0.39 4 6 -0.01 -0.39 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.05 5 1 -0.08 0.00 0.19 0.00 0.02 0.01 0.06 0.26 -0.39 6 1 0.11 0.00 -0.18 0.05 0.03 0.02 0.24 -0.27 -0.33 7 6 -0.12 -0.15 0.13 0.20 0.19 -0.20 0.00 0.01 0.01 8 6 -0.12 0.15 0.13 -0.20 0.18 0.20 0.00 0.01 -0.01 9 6 0.14 -0.35 -0.12 0.25 -0.21 -0.23 0.00 0.00 0.00 10 6 0.14 0.35 -0.12 -0.25 -0.21 0.23 0.00 0.00 0.00 11 1 -0.05 -0.09 0.05 -0.02 0.16 0.09 -0.01 -0.08 0.00 12 1 -0.05 0.10 0.04 0.02 0.16 -0.09 0.01 -0.08 0.00 13 1 -0.01 -0.02 -0.07 -0.08 0.37 0.00 0.02 0.02 -0.03 14 1 -0.01 0.03 -0.07 0.08 0.37 0.00 -0.02 0.02 0.03 15 1 -0.11 -0.14 0.02 -0.09 -0.16 0.09 -0.05 -0.05 0.14 16 1 -0.11 0.13 0.01 0.09 -0.16 -0.09 0.05 -0.05 -0.14 34 35 36 A A A Frequencies -- 2708.6814 2711.7211 2735.7811 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8807 IR Inten -- 26.4652 10.0145 86.9465 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 2 1 0.03 0.03 -0.04 -0.06 -0.07 0.09 -0.24 -0.29 0.34 3 1 0.00 -0.02 -0.02 -0.01 0.07 0.10 -0.06 0.27 0.39 4 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 5 1 0.00 0.02 -0.02 0.01 0.07 -0.10 -0.06 -0.27 0.39 6 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 -0.24 0.29 0.34 7 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 8 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 9 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 10 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 11 1 0.05 0.36 0.01 0.05 0.37 0.01 0.01 0.06 0.00 12 1 0.05 -0.35 0.01 -0.05 0.37 -0.01 0.01 -0.06 0.00 13 1 0.09 0.08 -0.11 -0.11 -0.10 0.14 0.02 0.02 -0.02 14 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 0.02 -0.02 -0.02 15 1 -0.18 -0.16 0.53 0.17 0.16 -0.49 -0.01 -0.01 0.03 16 1 -0.18 0.16 0.53 -0.16 0.16 0.49 -0.01 0.01 0.03 37 38 39 A A A Frequencies -- 2752.0847 2758.4408 2762.5922 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8885 90.7907 28.2102 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 2 1 0.01 0.01 -0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 3 1 -0.01 0.02 0.04 -0.07 0.21 0.35 0.04 -0.13 -0.21 4 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 5 1 0.01 0.02 -0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 6 1 -0.01 0.01 0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 7 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 8 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 9 6 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 10 6 0.03 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 11 1 0.02 0.16 0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 12 1 -0.02 0.16 -0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 13 1 0.37 0.32 -0.47 0.16 0.14 -0.20 -0.02 -0.01 0.02 14 1 -0.37 0.32 0.47 0.16 -0.14 -0.20 0.01 -0.01 -0.02 15 1 0.04 0.03 -0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 16 1 -0.04 0.03 0.11 -0.02 0.03 0.07 0.10 -0.13 -0.32 40 41 42 A A A Frequencies -- 2763.7566 2771.6684 2774.1398 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0585 24.7600 140.8087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 2 1 -0.07 -0.07 0.11 0.12 0.13 -0.18 -0.21 -0.22 0.31 3 1 0.03 -0.10 -0.17 -0.04 0.11 0.20 0.07 -0.22 -0.37 4 6 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 5 1 0.03 0.10 -0.16 -0.04 -0.12 0.20 -0.07 -0.22 0.37 6 1 -0.07 0.07 0.11 0.13 -0.13 -0.18 0.21 -0.22 -0.31 7 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 0.01 0.01 -0.01 8 6 -0.01 0.00 0.02 -0.01 0.03 0.02 -0.01 0.01 0.01 9 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.01 0.10 0.01 0.06 0.51 0.05 -0.03 -0.26 -0.03 12 1 0.01 -0.10 0.01 0.06 -0.51 0.05 0.03 -0.26 0.03 13 1 0.34 0.29 -0.42 -0.04 -0.03 0.04 0.04 0.03 -0.05 14 1 0.34 -0.29 -0.42 -0.04 0.03 0.05 -0.04 0.03 0.05 15 1 0.07 0.07 -0.20 0.09 0.12 -0.29 0.06 0.07 -0.18 16 1 0.07 -0.07 -0.20 0.09 -0.12 -0.29 -0.06 0.07 0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24250 466.78140 734.87866 X 0.99964 -0.00006 -0.02684 Y 0.00006 1.00000 0.00000 Z 0.02684 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18556 0.11786 Rotational constants (GHZ): 4.39921 3.86635 2.45584 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.8 (Joules/Mol) 81.09365 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.56 288.55 391.75 510.88 585.33 (Kelvin) 672.39 852.36 952.50 1025.77 1146.40 1241.90 1291.92 1329.71 1333.76 1373.62 1400.67 1490.05 1507.63 1571.55 1572.13 1629.29 1692.64 1795.39 1867.67 1879.26 1905.18 1911.05 1998.08 2077.67 2310.71 2316.30 3891.39 3897.18 3901.56 3936.17 3959.63 3968.78 3974.75 3976.42 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.510 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.936 Vibration 1 0.616 1.908 2.737 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.323 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129107D-45 -45.889051 -105.663444 Total V=0 0.357223D+14 13.552939 31.206796 Vib (Bot) 0.328943D-58 -58.482879 -134.661806 Vib (Bot) 1 0.140084D+01 0.146389 0.337073 Vib (Bot) 2 0.994020D+00 -0.002605 -0.005998 Vib (Bot) 3 0.708961D+00 -0.149378 -0.343954 Vib (Bot) 4 0.517875D+00 -0.285775 -0.658021 Vib (Bot) 5 0.435914D+00 -0.360599 -0.830311 Vib (Bot) 6 0.361738D+00 -0.441606 -1.016836 Vib (Bot) 7 0.254012D+00 -0.595147 -1.370376 Vib (V=0) 0.910145D+01 0.959111 2.208434 Vib (V=0) 1 0.198740D+01 0.298285 0.686827 Vib (V=0) 2 0.161269D+01 0.207551 0.477903 Vib (V=0) 3 0.136754D+01 0.135940 0.313014 Vib (V=0) 4 0.121986D+01 0.086309 0.198734 Vib (V=0) 5 0.116334D+01 0.065707 0.151296 Vib (V=0) 6 0.111713D+01 0.048105 0.110766 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134286D+06 5.128031 11.807728 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026357 0.000063700 0.000025919 2 1 0.000001264 -0.000005046 0.000005608 3 1 -0.000008477 0.000006050 0.000004699 4 6 0.000022935 -0.000078625 -0.000019746 5 1 -0.000012455 -0.000008243 0.000008124 6 1 -0.000012244 0.000008219 0.000012556 7 6 0.000065938 0.000032440 0.000019118 8 6 0.000023267 -0.000035355 0.000046814 9 6 -0.000029026 0.000070749 -0.000044308 10 6 -0.000051769 -0.000056046 -0.000026097 11 1 -0.000016215 0.000003901 0.000000690 12 1 0.000005960 0.000002939 -0.000003823 13 1 0.000000942 0.000002030 -0.000003374 14 1 -0.000000271 -0.000001309 -0.000001957 15 1 0.000024938 0.000000087 -0.000007742 16 1 0.000011570 -0.000005490 -0.000016481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078625 RMS 0.000028473 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073471 RMS 0.000014495 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10200 0.00172 0.00751 0.00995 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04147 0.04158 Eigenvalues --- 0.04301 0.04758 0.04800 0.05106 0.06053 Eigenvalues --- 0.06092 0.06241 0.07164 0.08992 0.10733 Eigenvalues --- 0.11015 0.12592 0.13265 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40487 0.56173 Eigenvalues --- 0.56716 0.64391 Eigenvectors required to have negative eigenvalues: R7 R4 R3 R14 D1 1 -0.59283 -0.59256 0.16020 -0.15737 0.15617 D5 D38 D32 R11 R8 1 -0.15615 0.13973 -0.13964 0.13643 0.13636 Angle between quadratic step and forces= 66.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019218 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R2 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R3 2.61105 0.00007 0.00000 0.00009 0.00009 2.61114 R4 3.99669 -0.00002 0.00000 -0.00043 -0.00043 3.99626 R5 2.04726 0.00000 0.00000 -0.00006 -0.00006 2.04720 R6 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R7 3.99571 -0.00002 0.00000 0.00055 0.00055 3.99626 R8 2.60727 0.00006 0.00000 0.00011 0.00011 2.60738 R9 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R10 2.05144 -0.00001 0.00000 -0.00003 -0.00003 2.05141 R11 2.60732 0.00007 0.00000 0.00006 0.00006 2.60738 R12 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04454 R13 2.05144 0.00000 0.00000 -0.00003 -0.00003 2.05141 R14 2.66668 -0.00003 0.00000 -0.00007 -0.00007 2.66661 R15 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R16 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 A1 1.99320 0.00000 0.00000 0.00005 0.00005 1.99325 A2 2.11030 0.00000 0.00000 -0.00017 -0.00017 2.11013 A3 1.56389 0.00000 0.00000 0.00011 0.00011 1.56401 A4 2.10568 0.00000 0.00000 0.00006 0.00006 2.10574 A5 1.57225 -0.00001 0.00000 -0.00016 -0.00016 1.57209 A6 1.91771 0.00001 0.00000 0.00019 0.00019 1.91790 A7 2.10552 0.00001 0.00000 0.00022 0.00022 2.10574 A8 2.11025 0.00000 0.00000 -0.00012 -0.00012 2.11013 A9 1.91806 -0.00001 0.00000 -0.00016 -0.00016 1.91790 A10 1.99308 0.00000 0.00000 0.00017 0.00017 1.99325 A11 1.57236 0.00000 0.00000 -0.00028 -0.00028 1.57209 A12 1.56421 0.00000 0.00000 -0.00021 -0.00021 1.56401 A13 1.74379 0.00001 0.00000 0.00022 0.00022 1.74401 A14 1.78099 0.00001 0.00000 0.00035 0.00035 1.78134 A15 1.52574 -0.00002 0.00000 -0.00036 -0.00036 1.52537 A16 2.11127 -0.00001 0.00000 -0.00014 -0.00014 2.11113 A17 2.12524 0.00000 0.00000 -0.00003 -0.00003 2.12521 A18 1.97853 0.00001 0.00000 0.00009 0.00009 1.97862 A19 1.74407 0.00001 0.00000 -0.00006 -0.00006 1.74401 A20 1.78139 -0.00001 0.00000 -0.00005 -0.00005 1.78134 A21 1.52586 -0.00002 0.00000 -0.00049 -0.00049 1.52537 A22 2.11112 0.00000 0.00000 0.00000 0.00000 2.11113 A23 2.12503 0.00000 0.00000 0.00018 0.00018 2.12521 A24 1.97857 0.00000 0.00000 0.00005 0.00005 1.97862 A25 2.10674 0.00000 0.00000 0.00010 0.00010 2.10684 A26 2.09691 0.00000 0.00000 -0.00006 -0.00006 2.09686 A27 2.06548 0.00000 0.00000 -0.00003 -0.00003 2.06545 A28 2.10684 -0.00001 0.00000 0.00000 0.00000 2.10684 A29 2.09688 0.00000 0.00000 -0.00002 -0.00002 2.09686 A30 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 D1 -2.71405 -0.00001 0.00000 -0.00024 -0.00024 -2.71429 D2 -0.00054 0.00001 0.00000 0.00054 0.00054 0.00000 D3 1.78032 0.00000 0.00000 0.00011 0.00011 1.78043 D4 0.00039 -0.00001 0.00000 -0.00039 -0.00039 0.00000 D5 2.71390 0.00001 0.00000 0.00039 0.00039 2.71429 D6 -1.78843 0.00000 0.00000 -0.00004 -0.00004 -1.78847 D7 1.78890 -0.00001 0.00000 -0.00044 -0.00044 1.78847 D8 -1.78078 0.00000 0.00000 0.00035 0.00035 -1.78043 D9 0.00009 -0.00001 0.00000 -0.00009 -0.00009 0.00000 D10 -3.05473 0.00001 0.00000 0.00029 0.00029 -3.05445 D11 1.04948 0.00000 0.00000 0.00023 0.00023 1.04971 D12 -0.92874 0.00000 0.00000 0.00020 0.00020 -0.92854 D13 1.23525 0.00000 0.00000 0.00024 0.00024 1.23549 D14 -0.94372 0.00000 0.00000 0.00018 0.00018 -0.94354 D15 -2.92194 0.00000 0.00000 0.00015 0.00015 -2.92179 D16 -0.90902 0.00000 0.00000 0.00020 0.00020 -0.90882 D17 -3.08799 0.00000 0.00000 0.00014 0.00014 -3.08785 D18 1.21698 0.00000 0.00000 0.00011 0.00011 1.21709 D19 0.90885 0.00000 0.00000 -0.00003 -0.00003 0.90882 D20 3.08792 0.00000 0.00000 -0.00007 -0.00007 3.08785 D21 -1.21696 0.00000 0.00000 -0.00012 -0.00012 -1.21709 D22 -1.23537 -0.00001 0.00000 -0.00012 -0.00012 -1.23549 D23 0.94369 0.00000 0.00000 -0.00016 -0.00016 0.94354 D24 2.92200 -0.00001 0.00000 -0.00021 -0.00021 2.92179 D25 3.05474 -0.00001 0.00000 -0.00029 -0.00029 3.05445 D26 -1.04938 0.00000 0.00000 -0.00033 -0.00033 -1.04971 D27 0.92892 -0.00001 0.00000 -0.00038 -0.00038 0.92854 D28 1.04095 -0.00001 0.00000 -0.00026 -0.00026 1.04069 D29 -1.91852 -0.00001 0.00000 -0.00020 -0.00020 -1.91871 D30 2.97132 0.00001 0.00000 0.00027 0.00027 2.97159 D31 0.01186 0.00001 0.00000 0.00033 0.00033 0.01219 D32 -0.58429 0.00001 0.00000 0.00004 0.00004 -0.58425 D33 2.73942 0.00001 0.00000 0.00011 0.00011 2.73953 D34 -1.04065 0.00000 0.00000 -0.00004 -0.00004 -1.04069 D35 1.91862 0.00000 0.00000 0.00009 0.00009 1.91871 D36 -2.97165 0.00000 0.00000 0.00006 0.00006 -2.97159 D37 -0.01239 0.00000 0.00000 0.00020 0.00020 -0.01219 D38 0.58488 -0.00002 0.00000 -0.00063 -0.00063 0.58425 D39 -2.73904 -0.00001 0.00000 -0.00049 -0.00049 -2.73953 D40 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D41 2.96234 0.00000 0.00000 0.00027 0.00027 2.96261 D42 -2.96282 0.00000 0.00000 0.00020 0.00020 -2.96261 D43 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000732 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-5.742601D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3817 -DE/DX = 0.0001 ! ! R4 R(1,7) 2.115 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0834 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0828 -DE/DX = 0.0 ! ! R7 R(4,8) 2.1144 -DE/DX = 0.0 ! ! R8 R(7,10) 1.3797 -DE/DX = 0.0001 ! ! R9 R(7,11) 1.0819 -DE/DX = 0.0 ! ! R10 R(7,16) 1.0856 -DE/DX = 0.0 ! ! R11 R(8,9) 1.3797 -DE/DX = 0.0001 ! ! R12 R(8,12) 1.0819 -DE/DX = 0.0 ! ! R13 R(8,15) 1.0856 -DE/DX = 0.0 ! ! R14 R(9,10) 1.4111 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0897 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2019 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9111 -DE/DX = 0.0 ! ! A3 A(2,1,7) 89.6045 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6465 -DE/DX = 0.0 ! ! A5 A(3,1,7) 90.0833 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.8765 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.6371 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.9085 -DE/DX = 0.0 ! ! A9 A(1,4,8) 109.8967 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.1949 -DE/DX = 0.0 ! ! A11 A(5,4,8) 90.0898 -DE/DX = 0.0 ! ! A12 A(6,4,8) 89.6228 -DE/DX = 0.0 ! ! A13 A(1,7,10) 99.912 -DE/DX = 0.0 ! ! A14 A(1,7,11) 102.0432 -DE/DX = 0.0 ! ! A15 A(1,7,16) 87.4183 -DE/DX = 0.0 ! ! A16 A(10,7,11) 120.9667 -DE/DX = 0.0 ! ! A17 A(10,7,16) 121.7673 -DE/DX = 0.0 ! ! A18 A(11,7,16) 113.3612 -DE/DX = 0.0 ! ! A19 A(4,8,9) 99.9281 -DE/DX = 0.0 ! ! A20 A(4,8,12) 102.0661 -DE/DX = 0.0 ! ! A21 A(4,8,15) 87.4255 -DE/DX = 0.0 ! ! A22 A(9,8,12) 120.9584 -DE/DX = 0.0 ! ! A23 A(9,8,15) 121.7551 -DE/DX = 0.0 ! ! A24 A(12,8,15) 113.3635 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.7072 -DE/DX = 0.0 ! ! A26 A(8,9,13) 120.1441 -DE/DX = 0.0 ! ! A27 A(10,9,13) 118.3433 -DE/DX = 0.0 ! ! A28 A(7,10,9) 120.7131 -DE/DX = 0.0 ! ! A29 A(7,10,14) 120.1424 -DE/DX = 0.0 ! ! A30 A(9,10,14) 118.341 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.5034 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0311 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) 102.0048 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0224 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 155.4948 -DE/DX = 0.0 ! ! D6 D(3,1,4,8) -102.4693 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 102.4967 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -102.031 -DE/DX = 0.0 ! ! D9 D(7,1,4,8) 0.0049 -DE/DX = 0.0 ! ! D10 D(2,1,7,10) -175.0233 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) 60.1307 -DE/DX = 0.0 ! ! D12 D(2,1,7,16) -53.2128 -DE/DX = 0.0 ! ! D13 D(3,1,7,10) 70.7748 -DE/DX = 0.0 ! ! D14 D(3,1,7,11) -54.0712 -DE/DX = 0.0 ! ! D15 D(3,1,7,16) -167.4147 -DE/DX = 0.0 ! ! D16 D(4,1,7,10) -52.083 -DE/DX = 0.0 ! ! D17 D(4,1,7,11) -176.9289 -DE/DX = 0.0 ! ! D18 D(4,1,7,16) 69.7276 -DE/DX = 0.0 ! ! D19 D(1,4,8,9) 52.0735 -DE/DX = 0.0 ! ! D20 D(1,4,8,12) 176.9249 -DE/DX = 0.0 ! ! D21 D(1,4,8,15) -69.7268 -DE/DX = 0.0 ! ! D22 D(5,4,8,9) -70.7817 -DE/DX = 0.0 ! ! D23 D(5,4,8,12) 54.0697 -DE/DX = 0.0 ! ! D24 D(5,4,8,15) 167.418 -DE/DX = 0.0 ! ! D25 D(6,4,8,9) 175.0235 -DE/DX = 0.0 ! ! D26 D(6,4,8,12) -60.1251 -DE/DX = 0.0 ! ! D27 D(6,4,8,15) 53.2232 -DE/DX = 0.0 ! ! D28 D(1,7,10,9) 59.6421 -DE/DX = 0.0 ! ! D29 D(1,7,10,14) -109.9228 -DE/DX = 0.0 ! ! D30 D(11,7,10,9) 170.2443 -DE/DX = 0.0 ! ! D31 D(11,7,10,14) 0.6794 -DE/DX = 0.0 ! ! D32 D(16,7,10,9) -33.4776 -DE/DX = 0.0 ! ! D33 D(16,7,10,14) 156.9574 -DE/DX = 0.0 ! ! D34 D(4,8,9,10) -59.6246 -DE/DX = 0.0 ! ! D35 D(4,8,9,13) 109.9288 -DE/DX = 0.0 ! ! D36 D(12,8,9,10) -170.2631 -DE/DX = 0.0 ! ! D37 D(12,8,9,13) -0.7096 -DE/DX = 0.0 ! ! D38 D(15,8,9,10) 33.5113 -DE/DX = 0.0 ! ! D39 D(15,8,9,13) -156.9352 -DE/DX = 0.0 ! ! D40 D(8,9,10,7) -0.0192 -DE/DX = 0.0 ! ! D41 D(8,9,10,14) 169.7298 -DE/DX = 0.0 ! ! D42 D(13,9,10,7) -169.7569 -DE/DX = 0.0 ! ! D43 D(13,9,10,14) -0.0079 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C6H10|ESC14|15-Nov-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.45634976,0.69116458,-0.25404377|H,1.98364548,1 .24754606,0.51069215|H,1.29264041,1.24325205,-1.17165329|C,1.45648755, -0.69054596,-0.25387301|H,1.29322727,-1.24275574,-1.17152332|H,1.98433 251,-1.24660177,0.51074866|C,-0.38012595,1.41014727,0.50981024|C,-0.37 92229,-1.41023066,0.50971558|C,-1.25999454,-0.70588382,-0.28514463|C,- 1.26027746,0.70526092,-0.28521293|H,-0.26633786,2.48053845,0.40090115| H,-0.26528538,-2.48064565,0.40103427|H,-1.84595933,-1.22335891,-1.0442 4132|H,-1.84636261,1.22239222,-1.04446259|H,-0.06434797,-1.04014604,1. 48047012|H,-0.06485135,1.04030533,1.4805253||Version=EM64W-G09RevD.01| 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