Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4288. 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 19-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\Tr ansition state good.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=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 -0.38035 -1.41015 0.50962 H -0.26717 -2.48061 0.4007 H -0.0648 -1.04039 1.48026 C -1.26052 -0.70496 -0.28523 H -1.84683 -1.22189 -1.04444 C -1.25991 0.70614 -0.28502 C -0.37891 1.41025 0.50989 H -0.26478 2.48066 0.40144 H -0.06354 1.03978 1.48033 H -1.84589 1.22383 -1.04396 C 1.4563 -0.69144 -0.25379 H 1.29261 -1.24396 -1.17114 H 1.98358 -1.24739 0.51128 C 1.45663 0.69034 -0.25425 H 1.9845 1.24662 0.51017 H 1.29293 1.24224 -1.17199 Add virtual bond connecting atoms C11 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C7 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0856 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1149 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.3798 calculate D2E/DX2 analytically ! ! R8 R(6,10) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(7,14) 2.1146 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3673 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9585 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 102.0663 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.764 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 87.3956 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 99.9246 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1414 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7126 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3423 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 120.7083 calculate D2E/DX2 analytically ! ! A11 A(4,6,10) 118.3429 calculate D2E/DX2 analytically ! ! A12 A(7,6,10) 120.1445 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 120.9626 calculate D2E/DX2 analytically ! ! A14 A(6,7,9) 121.7594 calculate D2E/DX2 analytically ! ! A15 A(6,7,14) 99.9233 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 113.3655 calculate D2E/DX2 analytically ! ! A17 A(8,7,14) 102.0664 calculate D2E/DX2 analytically ! ! A18 A(9,7,14) 87.4027 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 90.0643 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 89.6198 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 109.8872 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2067 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.6485 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.9015 calculate D2E/DX2 analytically ! ! A25 A(7,14,11) 109.8845 calculate D2E/DX2 analytically ! ! A26 A(7,14,15) 89.6079 calculate D2E/DX2 analytically ! ! A27 A(7,14,16) 90.0872 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.9055 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.6435 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2043 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.7008 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -170.2645 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -156.9645 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 33.4717 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) 109.9355 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) -59.6282 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) 54.0365 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) -60.1703 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 176.8907 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 167.3824 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) 53.1756 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -69.7634 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) -70.8137 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) 174.9795 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) 52.0405 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 0.013 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,10) 169.7576 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -169.7346 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,10) 0.01 calculate D2E/DX2 analytically ! ! D20 D(4,6,7,8) 170.271 calculate D2E/DX2 analytically ! ! D21 D(4,6,7,9) -33.4727 calculate D2E/DX2 analytically ! ! D22 D(4,6,7,14) 59.6338 calculate D2E/DX2 analytically ! ! D23 D(10,6,7,8) 0.7106 calculate D2E/DX2 analytically ! ! D24 D(10,6,7,9) 156.9669 calculate D2E/DX2 analytically ! ! D25 D(10,6,7,14) -109.9266 calculate D2E/DX2 analytically ! ! D26 D(6,7,14,11) -52.1113 calculate D2E/DX2 analytically ! ! D27 D(6,7,14,15) -175.0489 calculate D2E/DX2 analytically ! ! D28 D(6,7,14,16) 70.7468 calculate D2E/DX2 analytically ! ! D29 D(8,7,14,11) -176.9655 calculate D2E/DX2 analytically ! ! D30 D(8,7,14,15) 60.0969 calculate D2E/DX2 analytically ! ! D31 D(8,7,14,16) -54.1074 calculate D2E/DX2 analytically ! ! D32 D(9,7,14,11) 69.689 calculate D2E/DX2 analytically ! ! D33 D(9,7,14,15) -53.2486 calculate D2E/DX2 analytically ! ! D34 D(9,7,14,16) -167.4529 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,7) 0.0409 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) 102.048 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) -102.4423 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,7) 102.4995 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -155.4934 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0163 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,7) -101.9811 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0259 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 155.5356 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 -0.380352 -1.410153 0.509621 2 1 0 -0.267166 -2.480610 0.400695 3 1 0 -0.064799 -1.040385 1.480261 4 6 0 -1.260522 -0.704955 -0.285229 5 1 0 -1.846826 -1.221893 -1.044439 6 6 0 -1.259911 0.706142 -0.285015 7 6 0 -0.378907 1.410252 0.509889 8 1 0 -0.264783 2.480655 0.401443 9 1 0 -0.063535 1.039783 1.480331 10 1 0 -1.845893 1.223826 -1.043958 11 6 0 1.456296 -0.691439 -0.253788 12 1 0 1.292605 -1.243960 -1.171143 13 1 0 1.983581 -1.247391 0.511281 14 6 0 1.456627 0.690339 -0.254254 15 1 0 1.984503 1.246621 0.510171 16 1 0 1.292930 1.242242 -1.171987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081922 0.000000 3 H 1.085562 1.811260 0.000000 4 C 1.379779 2.147137 2.158523 0.000000 5 H 2.145015 2.483567 3.095590 1.089668 0.000000 6 C 2.425649 3.407511 2.755875 1.411097 2.153721 7 C 2.820405 3.893997 2.654413 2.425605 3.391004 8 H 3.894027 4.961266 3.688030 3.407510 4.278118 9 H 2.654211 3.687851 2.080168 2.755738 3.830113 10 H 3.391056 4.278113 3.830226 2.153724 2.445719 11 C 2.114857 2.569008 2.332899 2.717034 3.437605 12 H 2.377262 2.536309 2.985621 2.755690 3.142064 13 H 2.369530 2.568836 2.275442 3.384209 4.134360 14 C 2.893106 3.668152 2.884213 3.054620 3.897926 15 H 3.556823 4.355944 3.220421 3.869302 4.815543 16 H 3.558494 4.332073 3.753430 3.331371 3.993282 6 7 8 9 10 6 C 0.000000 7 C 1.379787 0.000000 8 H 2.147184 1.081918 0.000000 9 H 2.158490 1.085571 1.811246 0.000000 10 H 1.089663 2.145051 2.483689 3.095595 0.000000 11 C 3.054830 2.892798 3.667918 2.883433 3.898341 12 H 3.332185 3.558744 4.332579 3.752987 3.994535 13 H 3.869188 3.555899 4.354943 3.218836 4.815657 14 C 2.716758 2.114562 2.568739 2.332764 3.437278 15 H 3.383882 2.369068 2.567869 2.275621 4.133736 16 H 2.755199 2.377388 2.536892 2.985930 3.141487 11 12 13 14 15 11 C 0.000000 12 H 1.083335 0.000000 13 H 1.082794 1.818794 0.000000 14 C 1.381778 2.146882 2.149075 0.000000 15 H 2.149119 3.083591 2.494012 1.082797 0.000000 16 H 2.146835 2.486202 3.083612 1.083341 1.818776 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380352 -1.410153 0.509621 2 1 0 -0.267167 -2.480610 0.400695 3 1 0 -0.064799 -1.040385 1.480261 4 6 0 -1.260522 -0.704955 -0.285229 5 1 0 -1.846826 -1.221893 -1.044439 6 6 0 -1.259911 0.706142 -0.285015 7 6 0 -0.378907 1.410252 0.509889 8 1 0 -0.264782 2.480655 0.401443 9 1 0 -0.063535 1.039783 1.480331 10 1 0 -1.845893 1.223826 -1.043958 11 6 0 1.456296 -0.691439 -0.253788 12 1 0 1.292605 -1.243960 -1.171143 13 1 0 1.983581 -1.247392 0.511281 14 6 0 1.456627 0.690339 -0.254254 15 1 0 1.984503 1.246620 0.510171 16 1 0 1.292930 1.242242 -1.171987 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992420 3.8661695 2.4557241 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.718761925754 -2.664802954109 0.963044162648 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 -0.504871906259 -4.687673576395 0.757203853898 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 -0.122452994829 -1.966042855452 2.797287936272 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 -2.382041831869 -1.332171434964 -0.539004654076 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 -3.489996074846 -2.309042396421 -1.973703631424 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 C6 Shell 6 SP 6 bf 12 - 15 -2.380886520325 1.334415441674 -0.538600252683 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 C7 Shell 7 SP 6 bf 16 - 19 -0.716029894612 2.664990079007 0.963550609252 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 H8 Shell 8 S 6 bf 20 - 20 -0.500366266868 4.687758545112 0.758617369045 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.120063365489 1.964904974323 2.797420217102 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -3.488231766400 2.312696711119 -1.972794673154 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.752000147623 -1.306631222863 -0.479589774732 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 2.442668717472 -2.350744515619 -2.213139491365 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 3.748424120194 -2.357228503305 0.966181108029 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.752626321537 1.304550773422 -0.480470387110 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 3.750167665229 2.355771148375 0.964083512021 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 2.443284092193 2.347496375255 -2.214734420221 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 144.0473190342 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) = 0.112860192530 A.U. after 16 cycles NFock= 15 Conv=0.23D-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=5.61D-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=5.05D-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=3.66D-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 -- -1.05766 -0.95266 -0.92620 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95266 -0.92620 -0.80597 -0.75184 1 1 C 1S 0.34932 -0.08948 -0.47058 0.36867 -0.04135 2 1PX -0.04143 0.11781 0.05599 0.05842 0.16474 3 1PY 0.09849 -0.03987 0.01111 -0.08497 -0.02312 4 1PZ -0.05783 0.03549 0.05756 0.12103 0.05072 5 2 H 1S 0.12143 -0.01637 -0.22681 0.21650 0.00733 6 3 H 1S 0.16152 -0.00782 -0.17525 0.23629 0.03398 7 4 C 1S 0.42076 -0.30411 -0.28776 -0.26962 -0.18317 8 1PX 0.08920 0.01579 -0.08302 0.14978 0.01607 9 1PY 0.06849 -0.06937 0.20473 -0.20403 0.12115 10 1PZ 0.05902 -0.01165 -0.06469 0.17737 -0.00867 11 5 H 1S 0.13872 -0.12367 -0.13516 -0.18306 -0.11910 12 6 C 1S 0.42079 -0.30391 0.28792 -0.26963 0.18320 13 1PX 0.08917 0.01591 0.08320 0.14998 -0.01598 14 1PY -0.06857 0.06951 0.20458 0.20383 0.12112 15 1PZ 0.05899 -0.01158 0.06472 0.17742 0.00875 16 7 C 1S 0.34940 -0.08912 0.47058 0.36868 0.04135 17 1PX -0.04152 0.11785 -0.05607 0.05852 -0.16480 18 1PY -0.09844 0.03975 0.01117 0.08489 -0.02301 19 1PZ -0.05786 0.03544 -0.05757 0.12106 -0.05062 20 8 H 1S 0.12146 -0.01620 0.22680 0.21653 -0.00736 21 9 H 1S 0.16156 -0.00768 0.17521 0.23630 -0.03391 22 10 H 1S 0.13872 -0.12357 0.13522 -0.18307 0.11910 23 11 C 1S 0.27700 0.50615 -0.11957 -0.12801 0.40902 24 1PX -0.04591 0.04489 0.03282 -0.05741 0.03688 25 1PY 0.06288 0.14403 0.08509 -0.08310 -0.27844 26 1PZ 0.01253 -0.00515 -0.01092 0.06220 -0.00309 27 12 H 1S 0.11890 0.19662 -0.08217 -0.05941 0.27196 28 13 H 1S 0.11318 0.21066 -0.07940 -0.01905 0.28972 29 14 C 1S 0.27704 0.50623 0.11915 -0.12801 -0.40900 30 1PX -0.04596 0.04481 -0.03282 -0.05735 -0.03703 31 1PY -0.06282 -0.14400 0.08524 0.08317 -0.27843 32 1PZ 0.01259 -0.00506 0.01094 0.06220 0.00330 33 15 H 1S 0.11321 0.21072 0.07926 -0.01904 -0.28972 34 16 H 1S 0.11893 0.19666 0.08198 -0.05944 -0.27194 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 1 1 C 1S -0.23984 0.06006 -0.00915 -0.00424 0.02874 2 1PX -0.14980 -0.01564 0.08301 0.24085 0.00969 3 1PY 0.11933 -0.34619 -0.09873 -0.04828 -0.04936 4 1PZ -0.25298 -0.15544 0.15892 0.30689 0.14763 5 2 H 1S -0.18748 0.26311 0.05771 0.03523 0.03411 6 3 H 1S -0.24389 -0.14810 0.10472 0.23689 0.10506 7 4 C 1S 0.28063 0.00142 0.02501 -0.01988 -0.01983 8 1PX -0.07053 -0.13036 -0.20758 -0.18640 -0.14029 9 1PY -0.16653 -0.29717 0.03817 0.28616 -0.05532 10 1PZ -0.11742 -0.23172 -0.13223 -0.16014 -0.07094 11 5 H 1S 0.25961 0.24397 0.13820 0.04729 0.10227 12 6 C 1S -0.28060 0.00135 0.02511 -0.01994 -0.01971 13 1PX 0.07038 -0.13009 -0.20770 -0.18665 -0.14014 14 1PY -0.16676 0.29731 -0.03789 -0.28597 0.05547 15 1PZ 0.11740 -0.23156 -0.13236 -0.16017 -0.07070 16 7 C 1S 0.23978 0.06018 -0.00931 -0.00420 0.02879 17 1PX 0.14996 -0.01533 0.08319 0.24094 0.00967 18 1PY 0.11900 0.34632 0.09864 0.04803 0.04865 19 1PZ 0.25308 -0.15521 0.15877 0.30687 0.14789 20 8 H 1S 0.18740 0.26319 0.05769 0.03532 0.03364 21 9 H 1S 0.24393 -0.14801 0.10455 0.23689 0.10537 22 10 H 1S -0.25964 0.24388 0.13836 0.04723 0.10220 23 11 C 1S 0.14376 0.01040 -0.00306 -0.02075 0.02206 24 1PX 0.03185 0.00560 0.20017 -0.10993 -0.11554 25 1PY -0.09363 -0.09581 -0.04454 -0.19068 0.56147 26 1PZ -0.04953 -0.13625 0.42621 -0.22200 -0.03002 27 12 H 1S 0.12461 0.11918 -0.24211 0.19870 -0.17014 28 13 H 1S 0.07770 -0.02114 0.28215 -0.07467 -0.25519 29 14 C 1S -0.14378 0.01028 -0.00301 -0.02073 0.02211 30 1PX -0.03181 0.00562 0.20030 -0.10984 -0.11583 31 1PY -0.09366 0.09564 0.04477 0.19058 -0.56142 32 1PZ 0.04991 -0.13622 0.42613 -0.22207 -0.02960 33 15 H 1S -0.07758 -0.02114 0.28218 -0.07461 -0.25518 34 16 H 1S -0.12483 0.11903 -0.24208 0.19868 -0.17009 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44023 -0.42925 1 1 C 1S 0.05078 0.00670 -0.05271 -0.00570 -0.01051 2 1PX -0.08738 0.31362 0.11167 0.07415 0.10614 3 1PY 0.48470 -0.04626 0.01181 0.32981 0.05720 4 1PZ 0.11774 -0.22422 0.29629 0.03703 0.23680 5 2 H 1S -0.34734 0.08449 -0.05451 -0.26961 -0.06286 6 3 H 1S 0.18673 -0.08986 0.20117 0.15821 0.18469 7 4 C 1S 0.06365 -0.02264 0.06569 -0.04700 0.02024 8 1PX 0.14266 0.28312 -0.25303 0.04245 -0.14704 9 1PY 0.00388 0.18453 -0.02671 -0.38710 0.00511 10 1PZ 0.20144 -0.27743 -0.20494 -0.19819 -0.13785 11 5 H 1S -0.12693 -0.05268 0.27307 0.22219 0.16214 12 6 C 1S -0.06365 -0.02354 -0.06545 -0.04691 -0.02032 13 1PX -0.14297 0.28617 0.24923 0.04223 0.14731 14 1PY 0.00426 -0.18504 -0.02409 0.38712 0.00566 15 1PZ -0.20130 -0.27495 0.20837 -0.19860 0.13733 16 7 C 1S -0.05074 0.00736 0.05262 -0.00577 0.01051 17 1PX 0.08761 0.31224 -0.11592 0.07426 -0.10587 18 1PY 0.48469 0.04640 0.01115 -0.33002 0.05666 19 1PZ -0.11734 -0.22828 -0.29314 0.03763 -0.23676 20 8 H 1S 0.34733 0.08533 0.05313 -0.26978 0.06228 21 9 H 1S -0.18662 -0.09263 -0.19977 0.15879 -0.18438 22 10 H 1S 0.12705 -0.05620 -0.27208 0.22278 -0.16171 23 11 C 1S 0.02238 -0.01003 -0.00102 -0.00358 -0.00033 24 1PX 0.00022 -0.30240 0.12106 -0.16828 -0.15864 25 1PY -0.00314 0.03428 0.00164 -0.10861 0.00089 26 1PZ 0.04533 0.19138 0.26864 0.04952 -0.37570 27 12 H 1S -0.02452 -0.09305 -0.19919 0.03115 0.27938 28 13 H 1S 0.03476 -0.02354 0.20563 0.00904 -0.28240 29 14 C 1S -0.02233 -0.01005 0.00116 -0.00357 0.00033 30 1PX -0.00030 -0.30409 -0.11730 -0.16843 0.15845 31 1PY -0.00391 -0.03400 0.00203 0.10872 0.00105 32 1PZ -0.04555 0.18776 -0.27106 0.04902 0.37579 33 15 H 1S -0.03513 -0.02645 -0.20529 0.00867 0.28234 34 16 H 1S 0.02439 -0.09032 0.20043 0.03150 -0.27946 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S 0.05784 0.04405 0.08131 -0.01812 0.04926 2 1PX 0.46839 0.03185 0.47993 0.03070 0.34797 3 1PY 0.16015 0.03708 0.14451 -0.00629 0.09806 4 1PZ -0.26404 0.04440 -0.28354 -0.02182 -0.17983 5 2 H 1S -0.04138 -0.00842 -0.00709 -0.00186 0.02127 6 3 H 1S 0.00730 0.09698 -0.01195 -0.07276 -0.01733 7 4 C 1S 0.00043 -0.00637 0.00424 0.01678 0.05366 8 1PX 0.20909 0.34037 -0.22861 -0.34391 -0.30373 9 1PY 0.03536 0.02148 -0.04726 -0.00923 -0.00280 10 1PZ -0.25623 -0.29475 0.20871 0.29268 0.29847 11 5 H 1S 0.05379 0.00624 0.03357 -0.01096 -0.00103 12 6 C 1S -0.00052 -0.00637 0.00426 -0.01677 -0.05368 13 1PX -0.20406 0.34326 -0.22916 0.34340 0.30367 14 1PY 0.03518 -0.02219 0.04742 -0.00935 -0.00300 15 1PZ 0.25196 -0.29850 0.20930 -0.29233 -0.29857 16 7 C 1S -0.05724 0.04488 0.08130 0.01831 -0.04927 17 1PX -0.46760 0.03852 0.47972 -0.02971 -0.34798 18 1PY 0.15990 -0.03939 -0.14481 -0.00658 0.09832 19 1PZ 0.26476 0.04064 -0.28373 0.02120 0.17999 20 8 H 1S 0.04126 -0.00899 -0.00711 0.00187 -0.02127 21 9 H 1S -0.00591 0.09710 -0.01209 0.07274 0.01732 22 10 H 1S -0.05366 0.00705 0.03352 0.01100 0.00099 23 11 C 1S -0.02608 -0.07493 -0.04544 0.07006 -0.05846 24 1PX -0.21459 0.47894 0.21472 -0.48697 0.34847 25 1PY 0.02351 0.09965 0.04215 -0.07005 0.05617 26 1PZ 0.10767 -0.18650 -0.09105 0.19688 -0.14641 27 12 H 1S -0.07588 -0.02301 -0.04274 -0.03135 0.00198 28 13 H 1S -0.05221 -0.00966 -0.04846 -0.04307 -0.00080 29 14 C 1S 0.02502 -0.07532 -0.04529 -0.07018 0.05850 30 1PX 0.22137 0.47562 0.21356 0.48730 -0.34846 31 1PY 0.02189 -0.10035 -0.04217 -0.07054 0.05646 32 1PZ -0.11029 -0.18509 -0.09070 -0.19716 0.14657 33 15 H 1S 0.05216 -0.01050 -0.04864 0.04304 0.00078 34 16 H 1S 0.07548 -0.02399 -0.04275 0.03120 -0.00192 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.03955 -0.14398 -0.02939 -0.01835 0.14551 2 1PX -0.12990 0.22015 0.00119 0.00912 -0.10922 3 1PY 0.22595 -0.08943 0.00155 -0.03994 0.40402 4 1PZ -0.02701 0.31191 -0.00562 -0.01830 0.07994 5 2 H 1S 0.24690 0.04550 0.02632 -0.02845 0.29812 6 3 H 1S -0.07520 -0.20587 0.01985 0.03844 -0.28614 7 4 C 1S 0.14340 0.07213 -0.00602 0.02408 -0.24204 8 1PX -0.05688 0.29657 -0.00656 0.00117 -0.07225 9 1PY 0.56925 -0.06251 -0.03718 -0.01684 0.15079 10 1PZ -0.04727 0.29522 0.00643 0.00449 -0.06973 11 5 H 1S 0.11080 0.31069 -0.01462 -0.02061 0.16613 12 6 C 1S -0.14335 0.07220 0.00645 0.02402 -0.24194 13 1PX 0.05748 0.29675 0.00664 0.00115 -0.07236 14 1PY 0.56921 0.06205 -0.03688 0.01758 -0.15062 15 1PZ 0.04751 0.29516 -0.00627 0.00464 -0.06973 16 7 C 1S -0.03961 -0.14402 0.02901 -0.01893 0.14543 17 1PX 0.13017 0.22029 -0.00097 0.00923 -0.10950 18 1PY 0.22589 0.08903 0.00231 0.03988 -0.40393 19 1PZ 0.02715 0.31198 0.00535 -0.01826 0.07987 20 8 H 1S -0.24690 0.04562 -0.02684 -0.02792 0.29815 21 9 H 1S 0.07518 -0.20595 -0.01917 0.03871 -0.28616 22 10 H 1S -0.11075 0.31072 0.01437 -0.02088 0.16605 23 11 C 1S 0.01088 0.00308 0.20500 -0.02668 0.01626 24 1PX -0.00022 -0.01140 -0.06951 -0.17144 -0.00044 25 1PY 0.02360 -0.00194 0.62768 0.01564 -0.01621 26 1PZ 0.00049 -0.00453 0.02230 -0.39954 -0.04760 27 12 H 1S 0.00330 -0.00750 0.16338 -0.36722 -0.06328 28 13 H 1S 0.00906 0.00533 0.16905 0.41085 0.02786 29 14 C 1S -0.01088 0.00310 -0.20542 -0.02314 0.01618 30 1PX 0.00024 -0.01145 0.06675 -0.17294 -0.00048 31 1PY 0.02360 0.00178 0.62726 -0.02697 0.01622 32 1PZ -0.00048 -0.00453 -0.02986 -0.39905 -0.04768 33 15 H 1S -0.00909 0.00541 -0.16174 0.41392 0.02792 34 16 H 1S -0.00327 -0.00744 -0.16991 -0.36427 -0.06330 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.21335 0.16673 0.39964 -0.00826 0.18656 2 1PX -0.23190 0.01939 0.04578 0.01073 0.05085 3 1PY 0.03883 0.11577 -0.14269 0.01533 -0.36968 4 1PZ -0.34143 0.15118 0.14480 -0.01120 -0.00755 5 2 H 1S -0.14857 0.00147 -0.38441 0.00008 -0.43411 6 3 H 1S 0.20145 -0.31406 -0.32119 -0.00306 -0.02490 7 4 C 1S -0.35220 -0.34023 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0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX 0.00000 0.98517 18 1PY 0.00000 0.00000 1.08815 19 1PZ 0.00000 0.00000 0.00000 1.07112 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S 0.00000 0.86249 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02285 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02276 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11573 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86256 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02284 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00000 1.11570 33 15 H 1S 0.00000 0.00000 0.86254 34 16 H 1S 0.00000 0.00000 0.00000 0.85615 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98519 3 1PY 1.08811 4 1PZ 1.07118 5 2 H 1S 0.86534 6 3 H 1S 0.85080 7 4 C 1S 1.10056 8 1PX 1.00958 9 1PY 0.99305 10 1PZ 1.05070 11 5 H 1S 0.86250 12 6 C 1S 1.10057 13 1PX 1.00954 14 1PY 0.99312 15 1PZ 1.05070 16 7 C 1S 1.12397 17 1PX 0.98517 18 1PY 1.08815 19 1PZ 1.07112 20 8 H 1S 0.86534 21 9 H 1S 0.85080 22 10 H 1S 0.86249 23 11 C 1S 1.11901 24 1PX 1.02285 25 1PY 1.02276 26 1PZ 1.11573 27 12 H 1S 0.85614 28 13 H 1S 0.86256 29 14 C 1S 1.11901 30 1PX 1.02284 31 1PY 1.02274 32 1PZ 1.11570 33 15 H 1S 0.86254 34 16 H 1S 0.85615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268459 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865339 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850796 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153897 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862497 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153925 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268416 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865341 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850796 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862494 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280352 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856139 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862557 0.000000 0.000000 0.000000 14 C 0.000000 4.280298 0.000000 0.000000 15 H 0.000000 0.000000 0.862543 0.000000 16 H 0.000000 0.000000 0.000000 0.856150 Mulliken charges: 1 1 C -0.268459 2 H 0.134661 3 H 0.149204 4 C -0.153897 5 H 0.137503 6 C -0.153925 7 C -0.268416 8 H 0.134659 9 H 0.149204 10 H 0.137506 11 C -0.280352 12 H 0.143861 13 H 0.137443 14 C -0.280298 15 H 0.137457 16 H 0.143850 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015405 4 C -0.016394 6 C -0.016419 7 C 0.015446 11 C 0.000953 14 C 0.001009 APT charges: 1 1 C -0.268459 2 H 0.134661 3 H 0.149204 4 C -0.153897 5 H 0.137503 6 C -0.153925 7 C -0.268416 8 H 0.134659 9 H 0.149204 10 H 0.137506 11 C -0.280352 12 H 0.143861 13 H 0.137443 14 C -0.280298 15 H 0.137457 16 H 0.143850 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015405 4 C -0.016394 6 C -0.016419 7 C 0.015446 11 C 0.000953 14 C 0.001009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= 0.0000 Z= 0.1478 Tot= 0.5518 N-N= 1.440473190342D+02 E-N=-2.461447130628D+02 KE=-2.102704693396D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057662 -1.075208 2 O -0.952663 -0.971429 3 O -0.926202 -0.941248 4 O -0.805966 -0.818330 5 O -0.751838 -0.777566 6 O -0.656492 -0.680202 7 O -0.619263 -0.613091 8 O -0.588257 -0.586491 9 O -0.530472 -0.499590 10 O -0.512343 -0.489804 11 O -0.501738 -0.505141 12 O -0.462287 -0.453820 13 O -0.461046 -0.480589 14 O -0.440226 -0.447715 15 O -0.429250 -0.457706 16 O -0.327549 -0.360863 17 O -0.325326 -0.354729 18 V 0.017322 -0.260070 19 V 0.030663 -0.254565 20 V 0.098262 -0.218327 21 V 0.184948 -0.168035 22 V 0.193655 -0.188131 23 V 0.209693 -0.151710 24 V 0.210099 -0.237057 25 V 0.216292 -0.211603 26 V 0.218225 -0.178906 27 V 0.224920 -0.243701 28 V 0.229011 -0.244546 29 V 0.234954 -0.245864 30 V 0.238254 -0.189010 31 V 0.239727 -0.207088 32 V 0.244454 -0.201747 33 V 0.244613 -0.228609 34 V 0.249278 -0.209640 Total kinetic energy from orbitals=-2.102704693396D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.482 0.000 60.149 7.641 -0.005 24.973 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 0.000006948 0.000005349 -0.000008178 2 1 0.000003779 0.000003241 -0.000001040 3 1 0.000001710 -0.000001680 -0.000003172 4 6 0.000003684 -0.000004909 0.000004292 5 1 -0.000001088 -0.000000996 0.000001729 6 6 0.000005026 -0.000001796 -0.000000838 7 6 0.000004398 -0.000005094 -0.000000551 8 1 -0.000000849 -0.000001288 -0.000006068 9 1 -0.000000887 0.000006037 0.000002568 10 1 0.000001055 0.000003186 0.000001762 11 6 -0.000013402 0.000002284 0.000002291 12 1 -0.000000410 -0.000000127 0.000005017 13 1 -0.000003049 -0.000000030 -0.000001920 14 6 -0.000011890 -0.000003214 -0.000000050 15 1 0.000000934 -0.000004818 0.000001524 16 1 0.000004040 0.000003852 0.000002633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013402 RMS 0.000004241 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018052 RMS 0.000002977 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 --- -0.10201 0.00172 0.00750 0.00995 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10733 Eigenvalues --- 0.11015 0.12592 0.13265 0.25789 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40487 0.56156 Eigenvalues --- 0.56698 0.64383 Eigenvectors required to have negative eigenvalues: R11 R4 R14 R6 D39 1 -0.59269 -0.59263 0.16025 -0.15736 0.15624 D43 D4 D21 R7 R3 1 -0.15610 0.13971 -0.13971 0.13643 0.13642 RFO step: Lambda0=1.519926303D-09 Lambda=-2.71971241D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035279 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R2 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05141 R3 2.60740 -0.00001 0.00000 -0.00002 -0.00002 2.60738 R4 3.99650 -0.00002 0.00000 -0.00024 -0.00024 3.99626 R5 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R6 2.66659 0.00000 0.00000 0.00002 0.00002 2.66661 R7 2.60742 0.00000 0.00000 -0.00004 -0.00004 2.60738 R8 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R9 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R10 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R11 3.99594 -0.00001 0.00000 0.00032 0.00032 3.99626 R12 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R13 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R14 2.61118 -0.00001 0.00000 -0.00004 -0.00004 2.61114 R15 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R16 2.04722 0.00000 0.00000 -0.00002 -0.00002 2.04720 A1 1.97863 0.00000 0.00000 -0.00002 -0.00002 1.97862 A2 2.11112 0.00000 0.00000 0.00000 0.00000 2.11113 A3 1.78139 0.00000 0.00000 -0.00005 -0.00005 1.78134 A4 2.12518 0.00000 0.00000 0.00002 0.00002 2.12521 A5 1.52534 0.00000 0.00000 0.00003 0.00003 1.52537 A6 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A7 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A8 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A9 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A10 2.10676 0.00000 0.00000 0.00008 0.00008 2.10684 A11 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A12 2.09692 0.00000 0.00000 -0.00006 -0.00006 2.09686 A13 2.11119 0.00000 0.00000 -0.00007 -0.00007 2.11113 A14 2.12510 0.00000 0.00000 0.00010 0.00010 2.12521 A15 1.74399 0.00000 0.00000 0.00002 0.00002 1.74401 A16 1.97860 0.00000 0.00000 0.00002 0.00002 1.97862 A17 1.78139 0.00000 0.00000 -0.00005 -0.00005 1.78134 A18 1.52546 0.00000 0.00000 -0.00009 -0.00009 1.52537 A19 1.57192 0.00000 0.00000 0.00017 0.00017 1.57209 A20 1.56416 0.00000 0.00000 -0.00015 -0.00015 1.56401 A21 1.91789 0.00000 0.00000 0.00000 0.00000 1.91790 A22 1.99328 0.00000 0.00000 -0.00004 -0.00004 1.99325 A23 2.10571 0.00000 0.00000 0.00003 0.00003 2.10574 A24 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A25 1.91785 0.00000 0.00000 0.00005 0.00005 1.91790 A26 1.56395 0.00000 0.00000 0.00005 0.00005 1.56401 A27 1.57232 0.00000 0.00000 -0.00023 -0.00023 1.57209 A28 2.11020 0.00000 0.00000 -0.00007 -0.00007 2.11013 A29 2.10563 0.00000 0.00000 0.00011 0.00011 2.10574 A30 1.99324 0.00000 0.00000 0.00000 0.00000 1.99325 D1 -0.01223 0.00000 0.00000 0.00004 0.00004 -0.01219 D2 -2.97168 0.00000 0.00000 0.00008 0.00008 -2.97159 D3 -2.73955 0.00000 0.00000 0.00002 0.00002 -2.73953 D4 0.58419 0.00000 0.00000 0.00006 0.00006 0.58425 D5 1.91874 0.00000 0.00000 -0.00002 -0.00002 1.91871 D6 -1.04071 0.00000 0.00000 0.00002 0.00002 -1.04069 D7 0.94311 0.00000 0.00000 0.00042 0.00042 0.94354 D8 -1.05017 0.00000 0.00000 0.00046 0.00046 -1.04971 D9 3.08733 0.00000 0.00000 0.00053 0.00053 3.08785 D10 2.92137 0.00000 0.00000 0.00041 0.00041 2.92178 D11 0.92809 0.00000 0.00000 0.00045 0.00045 0.92854 D12 -1.21760 0.00000 0.00000 0.00051 0.00051 -1.21709 D13 -1.23593 0.00000 0.00000 0.00044 0.00044 -1.23549 D14 3.05397 0.00000 0.00000 0.00048 0.00048 3.05444 D15 0.90828 0.00000 0.00000 0.00054 0.00054 0.90882 D16 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D17 2.96283 0.00000 0.00000 -0.00021 -0.00021 2.96261 D18 -2.96243 0.00000 0.00000 -0.00019 -0.00019 -2.96261 D19 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D20 2.97179 0.00000 0.00000 -0.00019 -0.00019 2.97159 D21 -0.58421 0.00000 0.00000 -0.00004 -0.00004 -0.58425 D22 1.04081 0.00000 0.00000 -0.00012 -0.00012 1.04069 D23 0.01240 0.00000 0.00000 -0.00021 -0.00021 0.01219 D24 2.73959 0.00000 0.00000 -0.00006 -0.00006 2.73953 D25 -1.91858 0.00000 0.00000 -0.00013 -0.00013 -1.91871 D26 -0.90951 0.00000 0.00000 0.00069 0.00069 -0.90882 D27 -3.05518 0.00000 0.00000 0.00073 0.00073 -3.05445 D28 1.23476 0.00000 0.00000 0.00073 0.00073 1.23549 D29 -3.08863 0.00000 0.00000 0.00078 0.00078 -3.08785 D30 1.04889 0.00000 0.00000 0.00082 0.00082 1.04971 D31 -0.94435 0.00000 0.00000 0.00081 0.00081 -0.94354 D32 1.21630 0.00000 0.00000 0.00078 0.00078 1.21708 D33 -0.92936 0.00000 0.00000 0.00082 0.00082 -0.92854 D34 -2.92260 0.00000 0.00000 0.00082 0.00082 -2.92179 D35 0.00071 0.00000 0.00000 -0.00071 -0.00071 0.00000 D36 1.78107 0.00000 0.00000 -0.00064 -0.00064 1.78043 D37 -1.78795 0.00000 0.00000 -0.00051 -0.00051 -1.78847 D38 1.78895 0.00000 0.00000 -0.00049 -0.00049 1.78847 D39 -2.71387 0.00000 0.00000 -0.00042 -0.00042 -2.71429 D40 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D41 -1.77991 0.00000 0.00000 -0.00052 -0.00052 -1.78043 D42 0.00045 0.00000 0.00000 -0.00045 -0.00045 0.00000 D43 2.71461 0.00000 0.00000 -0.00032 -0.00032 2.71429 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001205 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-1.283860D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1149 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(6,7) 1.3798 -DE/DX = 0.0 ! ! R8 R(6,10) 1.0897 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0856 -DE/DX = 0.0 ! ! R11 R(7,14) 2.1146 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3673 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9585 -DE/DX = 0.0 ! ! A3 A(2,1,11) 102.0663 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.764 -DE/DX = 0.0 ! ! A5 A(3,1,11) 87.3956 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.9246 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1414 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7126 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3423 -DE/DX = 0.0 ! ! A10 A(4,6,7) 120.7083 -DE/DX = 0.0 ! ! A11 A(4,6,10) 118.3429 -DE/DX = 0.0 ! ! A12 A(7,6,10) 120.1445 -DE/DX = 0.0 ! ! A13 A(6,7,8) 120.9626 -DE/DX = 0.0 ! ! A14 A(6,7,9) 121.7594 -DE/DX = 0.0 ! ! A15 A(6,7,14) 99.9233 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.3655 -DE/DX = 0.0 ! ! A17 A(8,7,14) 102.0664 -DE/DX = 0.0 ! ! A18 A(9,7,14) 87.4027 -DE/DX = 0.0 ! ! A19 A(1,11,12) 90.0643 -DE/DX = 0.0 ! ! A20 A(1,11,13) 89.6198 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.8872 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2067 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.6485 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.9015 -DE/DX = 0.0 ! ! A25 A(7,14,11) 109.8845 -DE/DX = 0.0 ! ! A26 A(7,14,15) 89.6079 -DE/DX = 0.0 ! ! A27 A(7,14,16) 90.0872 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.9055 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.6435 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2043 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.7008 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -170.2645 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -156.9645 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 33.4717 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) 109.9355 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) -59.6282 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 54.0365 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -60.1703 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 176.8907 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 167.3824 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) 53.1756 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -69.7634 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -70.8137 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 174.9795 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) 52.0405 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 0.013 -DE/DX = 0.0 ! ! D17 D(1,4,6,10) 169.7576 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -169.7346 -DE/DX = 0.0 ! ! D19 D(5,4,6,10) 0.01 -DE/DX = 0.0 ! ! D20 D(4,6,7,8) 170.271 -DE/DX = 0.0 ! ! D21 D(4,6,7,9) -33.4727 -DE/DX = 0.0 ! ! D22 D(4,6,7,14) 59.6338 -DE/DX = 0.0 ! ! D23 D(10,6,7,8) 0.7106 -DE/DX = 0.0 ! ! D24 D(10,6,7,9) 156.9669 -DE/DX = 0.0 ! ! D25 D(10,6,7,14) -109.9266 -DE/DX = 0.0 ! ! D26 D(6,7,14,11) -52.1113 -DE/DX = 0.0 ! ! D27 D(6,7,14,15) -175.0489 -DE/DX = 0.0 ! ! D28 D(6,7,14,16) 70.7468 -DE/DX = 0.0 ! ! D29 D(8,7,14,11) -176.9655 -DE/DX = 0.0 ! ! D30 D(8,7,14,15) 60.0969 -DE/DX = 0.0 ! ! D31 D(8,7,14,16) -54.1074 -DE/DX = 0.0 ! ! D32 D(9,7,14,11) 69.689 -DE/DX = 0.0 ! ! D33 D(9,7,14,15) -53.2486 -DE/DX = 0.0 ! ! D34 D(9,7,14,16) -167.4529 -DE/DX = 0.0 ! ! D35 D(1,11,14,7) 0.0409 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 102.048 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -102.4423 -DE/DX = 0.0 ! ! D38 D(12,11,14,7) 102.4995 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -155.4934 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0163 -DE/DX = 0.0 ! ! D41 D(13,11,14,7) -101.9811 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0259 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 155.5356 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380352 -1.410153 0.509621 2 1 0 -0.267166 -2.480610 0.400695 3 1 0 -0.064799 -1.040385 1.480261 4 6 0 -1.260522 -0.704955 -0.285229 5 1 0 -1.846826 -1.221893 -1.044439 6 6 0 -1.259911 0.706142 -0.285015 7 6 0 -0.378907 1.410252 0.509889 8 1 0 -0.264783 2.480655 0.401443 9 1 0 -0.063535 1.039783 1.480331 10 1 0 -1.845893 1.223826 -1.043958 11 6 0 1.456296 -0.691439 -0.253788 12 1 0 1.292605 -1.243960 -1.171143 13 1 0 1.983581 -1.247391 0.511281 14 6 0 1.456627 0.690339 -0.254254 15 1 0 1.984503 1.246621 0.510171 16 1 0 1.292930 1.242242 -1.171987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081922 0.000000 3 H 1.085562 1.811260 0.000000 4 C 1.379779 2.147137 2.158523 0.000000 5 H 2.145015 2.483567 3.095590 1.089668 0.000000 6 C 2.425649 3.407511 2.755875 1.411097 2.153721 7 C 2.820405 3.893997 2.654413 2.425605 3.391004 8 H 3.894027 4.961266 3.688030 3.407510 4.278118 9 H 2.654211 3.687851 2.080168 2.755738 3.830113 10 H 3.391056 4.278113 3.830226 2.153724 2.445719 11 C 2.114857 2.569008 2.332899 2.717034 3.437605 12 H 2.377262 2.536309 2.985621 2.755690 3.142064 13 H 2.369530 2.568836 2.275442 3.384209 4.134360 14 C 2.893106 3.668152 2.884213 3.054620 3.897926 15 H 3.556823 4.355944 3.220421 3.869302 4.815543 16 H 3.558494 4.332073 3.753430 3.331371 3.993282 6 7 8 9 10 6 C 0.000000 7 C 1.379787 0.000000 8 H 2.147184 1.081918 0.000000 9 H 2.158490 1.085571 1.811246 0.000000 10 H 1.089663 2.145051 2.483689 3.095595 0.000000 11 C 3.054830 2.892798 3.667918 2.883433 3.898341 12 H 3.332185 3.558744 4.332579 3.752987 3.994535 13 H 3.869188 3.555899 4.354943 3.218836 4.815657 14 C 2.716758 2.114562 2.568739 2.332764 3.437278 15 H 3.383882 2.369068 2.567869 2.275621 4.133736 16 H 2.755199 2.377388 2.536892 2.985930 3.141487 11 12 13 14 15 11 C 0.000000 12 H 1.083335 0.000000 13 H 1.082794 1.818794 0.000000 14 C 1.381778 2.146882 2.149075 0.000000 15 H 2.149119 3.083591 2.494012 1.082797 0.000000 16 H 2.146835 2.486202 3.083612 1.083341 1.818776 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380352 -1.410153 0.509621 2 1 0 -0.267167 -2.480610 0.400695 3 1 0 -0.064799 -1.040385 1.480261 4 6 0 -1.260522 -0.704955 -0.285229 5 1 0 -1.846826 -1.221893 -1.044439 6 6 0 -1.259911 0.706142 -0.285015 7 6 0 -0.378907 1.410252 0.509889 8 1 0 -0.264782 2.480655 0.401443 9 1 0 -0.063535 1.039783 1.480331 10 1 0 -1.845893 1.223826 -1.043958 11 6 0 1.456296 -0.691439 -0.253788 12 1 0 1.292605 -1.243960 -1.171143 13 1 0 1.983581 -1.247392 0.511281 14 6 0 1.456627 0.690339 -0.254254 15 1 0 1.984503 1.246620 0.510171 16 1 0 1.292930 1.242242 -1.171987 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992420 3.8661695 2.4557241 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RPM6|ZDO|C6H10|VL915|19-Feb-2018|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint||Title Card Required||0,1|C,-0.380352,-1.4101 53,0.509621|H,-0.267166,-2.48061,0.400695|H,-0.064799,-1.040385,1.4802 61|C,-1.260522,-0.704955,-0.285229|H,-1.846826,-1.221893,-1.044439|C,- 1.259911,0.706142,-0.285015|C,-0.378907,1.410252,0.509889|H,-0.264783, 2.480655,0.401443|H,-0.063535,1.039783,1.480331|H,-1.845893,1.223826,- 1.043958|C,1.456296,-0.691439,-0.253788|H,1.292605,-1.24396,-1.171143| H,1.983581,-1.247391,0.511281|C,1.456627,0.690339,-0.254254|H,1.984503 ,1.246621,0.510171|H,1.29293,1.242242,-1.171987||Version=EM64W-G09RevD .01|State=1-A|HF=0.1128602|RMSD=2.345e-009|RMSF=4.241e-006|Dipole=0.20 91775,-0.0000019,0.0581546|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C6H10)]|| @ K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 17:06:32 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\Transition state good.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.380352,-1.410153,0.509621 H,0,-0.267166,-2.48061,0.400695 H,0,-0.064799,-1.040385,1.480261 C,0,-1.260522,-0.704955,-0.285229 H,0,-1.846826,-1.221893,-1.044439 C,0,-1.259911,0.706142,-0.285015 C,0,-0.378907,1.410252,0.509889 H,0,-0.264783,2.480655,0.401443 H,0,-0.063535,1.039783,1.480331 H,0,-1.845893,1.223826,-1.043958 C,0,1.456296,-0.691439,-0.253788 H,0,1.292605,-1.24396,-1.171143 H,0,1.983581,-1.247391,0.511281 C,0,1.456627,0.690339,-0.254254 H,0,1.984503,1.246621,0.510171 H,0,1.29293,1.242242,-1.171987 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0856 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1149 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.3798 calculate D2E/DX2 analytically ! ! R8 R(6,10) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(7,14) 2.1146 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3673 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9585 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 102.0663 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.764 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 87.3956 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 99.9246 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1414 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7126 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3423 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 120.7083 calculate D2E/DX2 analytically ! ! A11 A(4,6,10) 118.3429 calculate D2E/DX2 analytically ! ! A12 A(7,6,10) 120.1445 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 120.9626 calculate D2E/DX2 analytically ! ! A14 A(6,7,9) 121.7594 calculate D2E/DX2 analytically ! ! A15 A(6,7,14) 99.9233 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 113.3655 calculate D2E/DX2 analytically ! ! A17 A(8,7,14) 102.0664 calculate D2E/DX2 analytically ! ! A18 A(9,7,14) 87.4027 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 90.0643 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 89.6198 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 109.8872 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2067 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.6485 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.9015 calculate D2E/DX2 analytically ! ! A25 A(7,14,11) 109.8845 calculate D2E/DX2 analytically ! ! A26 A(7,14,15) 89.6079 calculate D2E/DX2 analytically ! ! A27 A(7,14,16) 90.0872 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.9055 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.6435 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2043 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.7008 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -170.2645 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -156.9645 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 33.4717 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) 109.9355 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) -59.6282 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) 54.0365 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) -60.1703 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 176.8907 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 167.3824 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) 53.1756 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -69.7634 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) -70.8137 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) 174.9795 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) 52.0405 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 0.013 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,10) 169.7576 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -169.7346 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,10) 0.01 calculate D2E/DX2 analytically ! ! D20 D(4,6,7,8) 170.271 calculate D2E/DX2 analytically ! ! D21 D(4,6,7,9) -33.4727 calculate D2E/DX2 analytically ! ! D22 D(4,6,7,14) 59.6338 calculate D2E/DX2 analytically ! ! D23 D(10,6,7,8) 0.7106 calculate D2E/DX2 analytically ! ! D24 D(10,6,7,9) 156.9669 calculate D2E/DX2 analytically ! ! D25 D(10,6,7,14) -109.9266 calculate D2E/DX2 analytically ! ! D26 D(6,7,14,11) -52.1113 calculate D2E/DX2 analytically ! ! D27 D(6,7,14,15) -175.0489 calculate D2E/DX2 analytically ! ! D28 D(6,7,14,16) 70.7468 calculate D2E/DX2 analytically ! ! D29 D(8,7,14,11) -176.9655 calculate D2E/DX2 analytically ! ! D30 D(8,7,14,15) 60.0969 calculate D2E/DX2 analytically ! ! D31 D(8,7,14,16) -54.1074 calculate D2E/DX2 analytically ! ! D32 D(9,7,14,11) 69.689 calculate D2E/DX2 analytically ! ! D33 D(9,7,14,15) -53.2486 calculate D2E/DX2 analytically ! ! D34 D(9,7,14,16) -167.4529 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,7) 0.0409 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) 102.048 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) -102.4423 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,7) 102.4995 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -155.4934 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0163 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,7) -101.9811 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0259 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 155.5356 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 -0.380352 -1.410153 0.509621 2 1 0 -0.267166 -2.480610 0.400695 3 1 0 -0.064799 -1.040385 1.480261 4 6 0 -1.260522 -0.704955 -0.285229 5 1 0 -1.846826 -1.221893 -1.044439 6 6 0 -1.259911 0.706142 -0.285015 7 6 0 -0.378907 1.410252 0.509889 8 1 0 -0.264783 2.480655 0.401443 9 1 0 -0.063535 1.039783 1.480331 10 1 0 -1.845893 1.223826 -1.043958 11 6 0 1.456296 -0.691439 -0.253788 12 1 0 1.292605 -1.243960 -1.171143 13 1 0 1.983581 -1.247391 0.511281 14 6 0 1.456627 0.690339 -0.254254 15 1 0 1.984503 1.246621 0.510171 16 1 0 1.292930 1.242242 -1.171987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081922 0.000000 3 H 1.085562 1.811260 0.000000 4 C 1.379779 2.147137 2.158523 0.000000 5 H 2.145015 2.483567 3.095590 1.089668 0.000000 6 C 2.425649 3.407511 2.755875 1.411097 2.153721 7 C 2.820405 3.893997 2.654413 2.425605 3.391004 8 H 3.894027 4.961266 3.688030 3.407510 4.278118 9 H 2.654211 3.687851 2.080168 2.755738 3.830113 10 H 3.391056 4.278113 3.830226 2.153724 2.445719 11 C 2.114857 2.569008 2.332899 2.717034 3.437605 12 H 2.377262 2.536309 2.985621 2.755690 3.142064 13 H 2.369530 2.568836 2.275442 3.384209 4.134360 14 C 2.893106 3.668152 2.884213 3.054620 3.897926 15 H 3.556823 4.355944 3.220421 3.869302 4.815543 16 H 3.558494 4.332073 3.753430 3.331371 3.993282 6 7 8 9 10 6 C 0.000000 7 C 1.379787 0.000000 8 H 2.147184 1.081918 0.000000 9 H 2.158490 1.085571 1.811246 0.000000 10 H 1.089663 2.145051 2.483689 3.095595 0.000000 11 C 3.054830 2.892798 3.667918 2.883433 3.898341 12 H 3.332185 3.558744 4.332579 3.752987 3.994535 13 H 3.869188 3.555899 4.354943 3.218836 4.815657 14 C 2.716758 2.114562 2.568739 2.332764 3.437278 15 H 3.383882 2.369068 2.567869 2.275621 4.133736 16 H 2.755199 2.377388 2.536892 2.985930 3.141487 11 12 13 14 15 11 C 0.000000 12 H 1.083335 0.000000 13 H 1.082794 1.818794 0.000000 14 C 1.381778 2.146882 2.149075 0.000000 15 H 2.149119 3.083591 2.494012 1.082797 0.000000 16 H 2.146835 2.486202 3.083612 1.083341 1.818776 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380352 -1.410153 0.509621 2 1 0 -0.267167 -2.480610 0.400695 3 1 0 -0.064799 -1.040385 1.480261 4 6 0 -1.260522 -0.704955 -0.285229 5 1 0 -1.846826 -1.221893 -1.044439 6 6 0 -1.259911 0.706142 -0.285015 7 6 0 -0.378907 1.410252 0.509889 8 1 0 -0.264782 2.480655 0.401443 9 1 0 -0.063535 1.039783 1.480331 10 1 0 -1.845893 1.223826 -1.043958 11 6 0 1.456296 -0.691439 -0.253788 12 1 0 1.292605 -1.243960 -1.171143 13 1 0 1.983581 -1.247392 0.511281 14 6 0 1.456627 0.690339 -0.254254 15 1 0 1.984503 1.246620 0.510171 16 1 0 1.292930 1.242242 -1.171987 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992420 3.8661695 2.4557241 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.718761925754 -2.664802954109 0.963044162648 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 -0.504871906259 -4.687673576395 0.757203853898 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 -0.122452994829 -1.966042855452 2.797287936272 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 -2.382041831869 -1.332171434964 -0.539004654076 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 -3.489996074846 -2.309042396421 -1.973703631424 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 C6 Shell 6 SP 6 bf 12 - 15 -2.380886520325 1.334415441674 -0.538600252683 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 C7 Shell 7 SP 6 bf 16 - 19 -0.716029894612 2.664990079007 0.963550609252 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 H8 Shell 8 S 6 bf 20 - 20 -0.500366266867 4.687758545112 0.758617369045 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.120063365489 1.964904974323 2.797420217102 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -3.488231766400 2.312696711119 -1.972794673154 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.752000147623 -1.306631222863 -0.479589774732 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 2.442668717472 -2.350744515619 -2.213139491365 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 3.748424120194 -2.357228503305 0.966181108029 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.752626321537 1.304550773422 -0.480470387110 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 3.750167665229 2.355771148375 0.964083512021 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 2.443284092193 2.347496375255 -2.214734420221 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 144.0473190342 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\Transition state good.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) = 0.112860192530 A.U. after 2 cycles NFock= 1 Conv=0.16D-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=9.41D-04 Max=8.91D-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=3.97D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.73D-09 Max=5.40D-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 -- -1.05766 -0.95266 -0.92620 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95266 -0.92620 -0.80597 -0.75184 1 1 C 1S 0.34932 -0.08948 -0.47058 0.36867 -0.04135 2 1PX -0.04143 0.11781 0.05599 0.05842 0.16474 3 1PY 0.09849 -0.03987 0.01111 -0.08497 -0.02312 4 1PZ -0.05783 0.03549 0.05756 0.12103 0.05072 5 2 H 1S 0.12143 -0.01637 -0.22681 0.21650 0.00733 6 3 H 1S 0.16152 -0.00782 -0.17525 0.23629 0.03398 7 4 C 1S 0.42076 -0.30411 -0.28776 -0.26962 -0.18317 8 1PX 0.08920 0.01579 -0.08302 0.14978 0.01607 9 1PY 0.06849 -0.06937 0.20473 -0.20403 0.12115 10 1PZ 0.05902 -0.01165 -0.06469 0.17737 -0.00867 11 5 H 1S 0.13872 -0.12367 -0.13516 -0.18306 -0.11910 12 6 C 1S 0.42079 -0.30391 0.28792 -0.26963 0.18320 13 1PX 0.08917 0.01591 0.08320 0.14998 -0.01598 14 1PY -0.06857 0.06951 0.20458 0.20383 0.12112 15 1PZ 0.05899 -0.01158 0.06472 0.17742 0.00875 16 7 C 1S 0.34940 -0.08912 0.47058 0.36868 0.04135 17 1PX -0.04152 0.11785 -0.05607 0.05852 -0.16480 18 1PY -0.09844 0.03975 0.01117 0.08489 -0.02301 19 1PZ -0.05786 0.03544 -0.05757 0.12106 -0.05062 20 8 H 1S 0.12146 -0.01620 0.22680 0.21653 -0.00736 21 9 H 1S 0.16156 -0.00768 0.17521 0.23630 -0.03391 22 10 H 1S 0.13872 -0.12357 0.13522 -0.18307 0.11910 23 11 C 1S 0.27700 0.50615 -0.11957 -0.12801 0.40902 24 1PX -0.04591 0.04489 0.03282 -0.05741 0.03688 25 1PY 0.06288 0.14403 0.08509 -0.08310 -0.27844 26 1PZ 0.01253 -0.00515 -0.01092 0.06220 -0.00309 27 12 H 1S 0.11890 0.19662 -0.08217 -0.05941 0.27196 28 13 H 1S 0.11318 0.21066 -0.07940 -0.01905 0.28972 29 14 C 1S 0.27704 0.50623 0.11915 -0.12801 -0.40900 30 1PX -0.04596 0.04481 -0.03282 -0.05735 -0.03703 31 1PY -0.06282 -0.14400 0.08524 0.08317 -0.27843 32 1PZ 0.01259 -0.00506 0.01094 0.06220 0.00330 33 15 H 1S 0.11321 0.21072 0.07926 -0.01904 -0.28972 34 16 H 1S 0.11893 0.19666 0.08198 -0.05944 -0.27194 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 1 1 C 1S -0.23984 0.06006 -0.00915 -0.00424 0.02874 2 1PX -0.14980 -0.01564 0.08301 0.24085 0.00969 3 1PY 0.11933 -0.34619 -0.09873 -0.04828 -0.04936 4 1PZ -0.25298 -0.15544 0.15892 0.30689 0.14763 5 2 H 1S -0.18748 0.26311 0.05771 0.03523 0.03411 6 3 H 1S -0.24389 -0.14810 0.10472 0.23689 0.10506 7 4 C 1S 0.28063 0.00142 0.02501 -0.01988 -0.01983 8 1PX -0.07053 -0.13036 -0.20758 -0.18640 -0.14029 9 1PY -0.16653 -0.29717 0.03817 0.28616 -0.05532 10 1PZ -0.11742 -0.23172 -0.13223 -0.16014 -0.07094 11 5 H 1S 0.25961 0.24397 0.13820 0.04729 0.10227 12 6 C 1S -0.28060 0.00135 0.02511 -0.01994 -0.01971 13 1PX 0.07038 -0.13009 -0.20770 -0.18665 -0.14014 14 1PY -0.16676 0.29731 -0.03789 -0.28597 0.05547 15 1PZ 0.11740 -0.23156 -0.13236 -0.16017 -0.07070 16 7 C 1S 0.23978 0.06018 -0.00931 -0.00420 0.02879 17 1PX 0.14996 -0.01533 0.08319 0.24094 0.00967 18 1PY 0.11900 0.34632 0.09864 0.04803 0.04865 19 1PZ 0.25308 -0.15521 0.15877 0.30687 0.14789 20 8 H 1S 0.18740 0.26319 0.05769 0.03532 0.03364 21 9 H 1S 0.24393 -0.14801 0.10455 0.23689 0.10537 22 10 H 1S -0.25964 0.24388 0.13836 0.04723 0.10220 23 11 C 1S 0.14376 0.01040 -0.00306 -0.02075 0.02206 24 1PX 0.03185 0.00560 0.20017 -0.10993 -0.11554 25 1PY -0.09363 -0.09581 -0.04454 -0.19068 0.56147 26 1PZ -0.04953 -0.13625 0.42621 -0.22200 -0.03002 27 12 H 1S 0.12461 0.11918 -0.24211 0.19870 -0.17014 28 13 H 1S 0.07770 -0.02114 0.28215 -0.07467 -0.25519 29 14 C 1S -0.14378 0.01028 -0.00301 -0.02073 0.02211 30 1PX -0.03181 0.00562 0.20030 -0.10984 -0.11583 31 1PY -0.09366 0.09564 0.04477 0.19058 -0.56142 32 1PZ 0.04991 -0.13622 0.42613 -0.22207 -0.02960 33 15 H 1S -0.07758 -0.02114 0.28218 -0.07461 -0.25518 34 16 H 1S -0.12483 0.11903 -0.24208 0.19868 -0.17009 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44023 -0.42925 1 1 C 1S 0.05078 0.00670 -0.05271 -0.00570 -0.01051 2 1PX -0.08738 0.31362 0.11167 0.07415 0.10614 3 1PY 0.48470 -0.04626 0.01181 0.32981 0.05720 4 1PZ 0.11773 -0.22422 0.29629 0.03703 0.23680 5 2 H 1S -0.34734 0.08449 -0.05451 -0.26961 -0.06286 6 3 H 1S 0.18673 -0.08986 0.20117 0.15821 0.18469 7 4 C 1S 0.06365 -0.02264 0.06569 -0.04700 0.02024 8 1PX 0.14266 0.28312 -0.25303 0.04245 -0.14704 9 1PY 0.00388 0.18453 -0.02671 -0.38710 0.00511 10 1PZ 0.20144 -0.27743 -0.20494 -0.19819 -0.13785 11 5 H 1S -0.12693 -0.05268 0.27307 0.22219 0.16214 12 6 C 1S -0.06365 -0.02354 -0.06545 -0.04691 -0.02032 13 1PX -0.14297 0.28617 0.24923 0.04223 0.14731 14 1PY 0.00426 -0.18504 -0.02409 0.38712 0.00566 15 1PZ -0.20130 -0.27495 0.20837 -0.19860 0.13733 16 7 C 1S -0.05074 0.00736 0.05262 -0.00577 0.01051 17 1PX 0.08761 0.31224 -0.11592 0.07426 -0.10587 18 1PY 0.48469 0.04640 0.01115 -0.33002 0.05666 19 1PZ -0.11734 -0.22828 -0.29314 0.03763 -0.23676 20 8 H 1S 0.34733 0.08533 0.05313 -0.26978 0.06228 21 9 H 1S -0.18662 -0.09263 -0.19977 0.15879 -0.18438 22 10 H 1S 0.12705 -0.05620 -0.27208 0.22278 -0.16171 23 11 C 1S 0.02238 -0.01003 -0.00102 -0.00358 -0.00033 24 1PX 0.00022 -0.30240 0.12106 -0.16828 -0.15864 25 1PY -0.00314 0.03428 0.00164 -0.10861 0.00089 26 1PZ 0.04533 0.19138 0.26864 0.04952 -0.37570 27 12 H 1S -0.02452 -0.09305 -0.19919 0.03115 0.27938 28 13 H 1S 0.03476 -0.02354 0.20563 0.00904 -0.28240 29 14 C 1S -0.02233 -0.01005 0.00116 -0.00357 0.00033 30 1PX -0.00030 -0.30409 -0.11730 -0.16843 0.15845 31 1PY -0.00391 -0.03400 0.00203 0.10872 0.00105 32 1PZ -0.04555 0.18776 -0.27106 0.04902 0.37579 33 15 H 1S -0.03513 -0.02645 -0.20529 0.00867 0.28234 34 16 H 1S 0.02439 -0.09032 0.20043 0.03150 -0.27946 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S 0.05784 0.04405 0.08131 -0.01812 0.04926 2 1PX 0.46839 0.03185 0.47993 0.03070 0.34797 3 1PY 0.16015 0.03708 0.14451 -0.00629 0.09806 4 1PZ -0.26404 0.04440 -0.28354 -0.02182 -0.17983 5 2 H 1S -0.04138 -0.00842 -0.00709 -0.00186 0.02127 6 3 H 1S 0.00730 0.09698 -0.01195 -0.07276 -0.01733 7 4 C 1S 0.00043 -0.00637 0.00424 0.01678 0.05366 8 1PX 0.20909 0.34037 -0.22861 -0.34391 -0.30373 9 1PY 0.03536 0.02148 -0.04726 -0.00923 -0.00280 10 1PZ -0.25623 -0.29475 0.20871 0.29268 0.29847 11 5 H 1S 0.05379 0.00624 0.03357 -0.01096 -0.00103 12 6 C 1S -0.00052 -0.00637 0.00426 -0.01677 -0.05368 13 1PX -0.20406 0.34326 -0.22916 0.34340 0.30367 14 1PY 0.03518 -0.02219 0.04742 -0.00935 -0.00300 15 1PZ 0.25196 -0.29850 0.20930 -0.29233 -0.29857 16 7 C 1S -0.05724 0.04488 0.08130 0.01831 -0.04927 17 1PX -0.46760 0.03852 0.47972 -0.02971 -0.34798 18 1PY 0.15990 -0.03939 -0.14481 -0.00658 0.09832 19 1PZ 0.26476 0.04064 -0.28373 0.02120 0.17999 20 8 H 1S 0.04126 -0.00899 -0.00711 0.00187 -0.02127 21 9 H 1S -0.00591 0.09710 -0.01209 0.07274 0.01732 22 10 H 1S -0.05366 0.00705 0.03352 0.01100 0.00099 23 11 C 1S -0.02608 -0.07493 -0.04544 0.07006 -0.05846 24 1PX -0.21459 0.47894 0.21472 -0.48697 0.34847 25 1PY 0.02351 0.09965 0.04215 -0.07005 0.05617 26 1PZ 0.10767 -0.18650 -0.09105 0.19688 -0.14641 27 12 H 1S -0.07588 -0.02301 -0.04274 -0.03135 0.00198 28 13 H 1S -0.05221 -0.00966 -0.04846 -0.04307 -0.00080 29 14 C 1S 0.02502 -0.07532 -0.04529 -0.07018 0.05850 30 1PX 0.22137 0.47562 0.21356 0.48730 -0.34846 31 1PY 0.02189 -0.10035 -0.04217 -0.07054 0.05646 32 1PZ -0.11029 -0.18509 -0.09070 -0.19716 0.14657 33 15 H 1S 0.05216 -0.01050 -0.04864 0.04304 0.00078 34 16 H 1S 0.07548 -0.02399 -0.04275 0.03120 -0.00192 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.03955 -0.14398 -0.02939 -0.01835 0.14551 2 1PX -0.12990 0.22015 0.00119 0.00912 -0.10922 3 1PY 0.22595 -0.08943 0.00155 -0.03994 0.40402 4 1PZ -0.02701 0.31191 -0.00562 -0.01830 0.07994 5 2 H 1S 0.24690 0.04550 0.02632 -0.02845 0.29812 6 3 H 1S -0.07520 -0.20587 0.01985 0.03844 -0.28614 7 4 C 1S 0.14340 0.07213 -0.00602 0.02408 -0.24204 8 1PX -0.05688 0.29657 -0.00656 0.00117 -0.07225 9 1PY 0.56925 -0.06251 -0.03718 -0.01684 0.15079 10 1PZ -0.04727 0.29522 0.00643 0.00449 -0.06973 11 5 H 1S 0.11080 0.31069 -0.01462 -0.02061 0.16613 12 6 C 1S -0.14335 0.07220 0.00645 0.02402 -0.24194 13 1PX 0.05748 0.29675 0.00664 0.00115 -0.07236 14 1PY 0.56921 0.06205 -0.03688 0.01758 -0.15062 15 1PZ 0.04751 0.29516 -0.00627 0.00464 -0.06973 16 7 C 1S -0.03961 -0.14402 0.02901 -0.01893 0.14543 17 1PX 0.13017 0.22029 -0.00097 0.00923 -0.10950 18 1PY 0.22589 0.08903 0.00231 0.03988 -0.40393 19 1PZ 0.02715 0.31198 0.00535 -0.01826 0.07987 20 8 H 1S -0.24690 0.04562 -0.02684 -0.02792 0.29815 21 9 H 1S 0.07518 -0.20595 -0.01917 0.03871 -0.28616 22 10 H 1S -0.11075 0.31072 0.01437 -0.02088 0.16605 23 11 C 1S 0.01088 0.00308 0.20500 -0.02668 0.01626 24 1PX -0.00022 -0.01140 -0.06951 -0.17144 -0.00044 25 1PY 0.02360 -0.00194 0.62768 0.01564 -0.01621 26 1PZ 0.00049 -0.00453 0.02230 -0.39954 -0.04760 27 12 H 1S 0.00330 -0.00750 0.16338 -0.36722 -0.06328 28 13 H 1S 0.00906 0.00533 0.16905 0.41085 0.02786 29 14 C 1S -0.01088 0.00310 -0.20542 -0.02314 0.01618 30 1PX 0.00024 -0.01145 0.06675 -0.17294 -0.00048 31 1PY 0.02360 0.00178 0.62726 -0.02697 0.01622 32 1PZ -0.00048 -0.00453 -0.02986 -0.39905 -0.04768 33 15 H 1S -0.00909 0.00541 -0.16174 0.41392 0.02792 34 16 H 1S -0.00327 -0.00744 -0.16991 -0.36427 -0.06330 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.21335 0.16673 0.39964 -0.00826 0.18656 2 1PX -0.23190 0.01939 0.04578 0.01073 0.05085 3 1PY 0.03883 0.11577 -0.14269 0.01533 -0.36968 4 1PZ -0.34143 0.15118 0.14480 -0.01120 -0.00755 5 2 H 1S -0.14857 0.00147 -0.38441 0.00008 -0.43411 6 3 H 1S 0.20145 -0.31406 -0.32119 -0.00306 -0.02490 7 4 C 1S -0.35220 -0.34023 -0.00632 -0.07383 0.15176 8 1PX -0.24862 0.13164 -0.05826 0.04255 0.07867 9 1PY 0.03124 -0.05539 0.03311 0.00478 0.28417 10 1PZ -0.17397 0.15572 -0.08052 0.07040 0.10153 11 5 H 1S 0.04815 0.39981 -0.05177 0.11432 0.10982 12 6 C 1S 0.35233 0.34025 -0.00607 0.07371 -0.15114 13 1PX 0.24861 -0.13166 -0.05834 -0.04250 -0.07861 14 1PY 0.03106 -0.05521 -0.03314 0.00473 0.28477 15 1PZ 0.17387 -0.15565 -0.08056 -0.07034 -0.10173 16 7 C 1S -0.21340 -0.16694 0.39964 0.00829 -0.18661 17 1PX 0.23204 -0.01932 0.04596 -0.01079 -0.05091 18 1PY 0.03849 0.11585 0.14278 0.01539 -0.36987 19 1PZ 0.34137 -0.15121 0.14485 0.01115 0.00790 20 8 H 1S 0.14858 -0.00133 -0.38457 -0.00014 0.43438 21 9 H 1S -0.20139 0.31424 -0.32110 0.00310 0.02446 22 10 H 1S -0.04837 -0.39978 -0.05195 -0.11412 -0.11068 23 11 C 1S 0.00713 0.08894 0.09925 -0.47067 0.02688 24 1PX 0.01921 0.03850 0.02246 -0.13201 -0.00493 25 1PY 0.00771 0.02375 -0.06790 -0.03105 0.04019 26 1PZ -0.00269 0.01452 -0.01958 -0.06241 -0.02911 27 12 H 1S -0.00431 -0.03595 -0.10357 0.25289 -0.01890 28 13 H 1S -0.00315 -0.07166 -0.07822 0.40774 0.02311 29 14 C 1S -0.00717 -0.08900 0.09910 0.47083 -0.02673 30 1PX -0.01917 -0.03851 0.02254 0.13201 0.00499 31 1PY 0.00769 0.02372 0.06788 -0.03095 0.04033 32 1PZ 0.00282 -0.01451 -0.01954 0.06225 0.02910 33 15 H 1S 0.00306 0.07171 -0.07821 -0.40779 -0.02329 34 16 H 1S 0.00448 0.03600 -0.10338 -0.25315 0.01878 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S 0.09262 -0.00081 0.10162 -0.31172 2 1PX -0.12663 0.00477 0.04618 -0.02350 3 1PY -0.14354 -0.02437 0.01128 -0.08959 4 1PZ -0.22879 -0.01027 0.05692 -0.17364 5 2 H 1S -0.19965 -0.02463 -0.06156 0.10423 6 3 H 1S 0.17199 0.01557 -0.12829 0.38444 7 4 C 1S -0.29807 0.01265 0.01753 -0.06274 8 1PX 0.06822 0.01020 -0.03849 0.19797 9 1PY 0.24370 0.02367 -0.01499 0.05195 10 1PZ 0.12834 0.01392 -0.02862 0.26132 11 5 H 1S 0.39651 0.01082 -0.05127 0.28375 12 6 C 1S -0.29832 -0.01261 0.01760 0.06275 13 1PX 0.06796 -0.01042 -0.03856 -0.19795 14 1PY -0.24320 0.02371 0.01492 0.05221 15 1PZ 0.12812 -0.01408 -0.02867 -0.26126 16 7 C 1S 0.09218 0.00157 0.10176 0.31163 17 1PX -0.12657 -0.00451 0.04619 0.02341 18 1PY 0.14299 -0.02433 -0.01126 -0.08969 19 1PZ -0.22858 0.01058 0.05686 0.17356 20 8 H 1S -0.19872 0.02404 -0.06174 -0.10417 21 9 H 1S 0.17197 -0.01637 -0.12832 -0.38434 22 10 H 1S 0.39633 -0.01105 -0.05136 -0.28375 23 11 C 1S -0.04493 -0.10872 -0.35898 0.06481 24 1PX -0.00377 0.16383 -0.05275 -0.01037 25 1PY 0.03321 -0.00437 0.27300 -0.01623 26 1PZ 0.00735 0.45135 0.04599 0.00111 27 12 H 1S 0.04546 0.42749 0.37299 -0.05674 28 13 H 1S 0.04079 -0.27008 0.33236 -0.05597 29 14 C 1S -0.04516 0.10653 -0.35946 -0.06468 30 1PX -0.00378 -0.16422 -0.05180 0.01039 31 1PY -0.03316 -0.00628 -0.27288 -0.01614 32 1PZ 0.00756 -0.45096 0.04901 -0.00110 33 15 H 1S 0.04083 0.27203 0.33051 0.05583 34 16 H 1S 0.04572 -0.42516 0.37548 0.05663 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.03117 0.98519 3 1PY -0.03051 0.00297 1.08811 4 1PZ 0.03544 0.02438 0.04792 1.07118 5 2 H 1S 0.55287 0.07244 -0.80675 -0.10569 0.86534 6 3 H 1S 0.55216 0.24681 0.30633 0.70779 -0.00635 7 4 C 1S 0.29853 -0.33385 0.25629 -0.27038 -0.01343 8 1PX 0.36395 0.19684 0.34404 -0.51646 -0.01604 9 1PY -0.23903 0.30655 -0.06685 0.18103 0.00252 10 1PZ 0.25178 -0.62751 0.12805 0.07671 -0.00266 11 5 H 1S -0.01270 0.01419 -0.00703 0.02011 -0.01991 12 6 C 1S -0.00276 0.00241 -0.01311 -0.00891 0.04892 13 1PX 0.00709 0.00220 0.01876 0.01478 -0.00311 14 1PY 0.00748 -0.02565 0.01553 -0.00070 -0.06705 15 1PZ -0.01580 0.02079 -0.00114 -0.01489 0.00970 16 7 C 1S -0.03376 -0.04143 -0.02945 0.01850 0.01343 17 1PX -0.04136 -0.22932 -0.07213 0.12787 0.01321 18 1PY 0.02947 0.07234 0.02695 -0.04459 -0.00996 19 1PZ 0.01850 0.12802 0.04454 -0.11509 -0.00217 20 8 H 1S 0.01343 0.01323 0.00996 -0.00218 0.00219 21 9 H 1S 0.00453 0.00088 0.01642 0.00242 0.00060 22 10 H 1S 0.03982 -0.05908 0.02671 -0.02003 -0.01274 23 11 C 1S 0.01373 0.10902 0.04821 -0.06667 -0.00498 24 1PX -0.13453 -0.39999 -0.14894 0.22195 0.00257 25 1PY -0.01938 -0.08565 -0.01725 0.04980 -0.00106 26 1PZ 0.04802 0.17381 0.05787 -0.09421 -0.00024 27 12 H 1S 0.00667 0.01391 0.00271 -0.01081 0.00619 28 13 H 1S -0.00044 0.02487 0.00038 -0.01251 0.00680 29 14 C 1S -0.00427 0.00869 -0.00408 -0.01254 0.00903 30 1PX 0.03244 0.00868 0.00738 0.01816 0.00543 31 1PY -0.00093 0.02250 0.01016 -0.01456 -0.01366 32 1PZ -0.01397 -0.00302 -0.00281 -0.00980 -0.00214 33 15 H 1S 0.00898 0.03445 0.01418 -0.02081 -0.00197 34 16 H 1S 0.00881 0.03339 0.01339 -0.01840 -0.00232 6 7 8 9 10 6 3 H 1S 0.85080 7 4 C 1S 0.00167 1.10056 8 1PX -0.02993 -0.05278 1.00958 9 1PY 0.00608 -0.02896 0.02692 0.99305 10 1PZ 0.00069 -0.03462 0.00524 0.02303 1.05070 11 5 H 1S 0.07758 0.56720 -0.42561 -0.37981 -0.56422 12 6 C 1S -0.01653 0.28490 -0.01638 0.48757 0.03095 13 1PX 0.03883 -0.01679 0.36986 -0.01399 -0.24245 14 1PY 0.01707 -0.48757 0.01318 -0.64804 -0.01655 15 1PZ -0.03440 0.03080 -0.24249 0.01647 0.31148 16 7 C 1S 0.00452 -0.00277 0.00709 -0.00748 -0.01580 17 1PX 0.00085 0.00241 0.00221 0.02565 0.02080 18 1PY -0.01641 0.01311 -0.01876 0.01551 0.00113 19 1PZ 0.00241 -0.00890 0.01476 0.00069 -0.01488 20 8 H 1S 0.00060 0.04892 -0.00304 0.06705 0.00971 21 9 H 1S 0.04886 -0.01653 0.03881 -0.01710 -0.03439 22 10 H 1S 0.00759 -0.01954 0.00765 -0.01995 -0.01000 23 11 C 1S 0.00531 -0.00181 -0.02102 -0.00428 0.02366 24 1PX -0.02224 0.00221 -0.00766 0.00050 0.01320 25 1PY 0.00135 0.00068 0.02389 0.00597 -0.02095 26 1PZ 0.01235 0.00571 -0.00272 -0.00784 0.00323 27 12 H 1S 0.00104 0.00072 -0.02826 -0.00428 0.02080 28 13 H 1S 0.00610 0.00801 -0.03158 -0.00794 0.03349 29 14 C 1S -0.00851 -0.00625 -0.03935 -0.00578 0.02948 30 1PX 0.05382 0.01329 0.21614 0.02313 -0.17247 31 1PY -0.00736 -0.00013 -0.02942 -0.00578 0.02470 32 1PZ -0.01925 -0.00548 -0.08631 -0.01107 0.06740 33 15 H 1S 0.00584 0.00204 0.00865 0.00212 -0.00719 34 16 H 1S 0.00253 0.00161 0.00248 -0.00098 -0.00104 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10057 13 1PX 0.00767 -0.05277 1.00954 14 1PY 0.01995 0.02903 -0.02694 0.99312 15 1PZ -0.01000 -0.03460 0.00521 -0.02305 1.05070 16 7 C 1S 0.03981 0.29852 0.36422 0.23861 0.25177 17 1PX -0.05914 -0.33416 0.19596 -0.30663 -0.62775 18 1PY -0.02664 -0.25587 -0.34408 -0.06614 -0.12746 19 1PZ -0.02001 -0.27040 -0.51674 -0.18055 0.07682 20 8 H 1S -0.01274 -0.01343 -0.01605 -0.00252 -0.00266 21 9 H 1S 0.00759 0.00167 -0.02993 -0.00605 0.00069 22 10 H 1S -0.01510 0.56721 -0.42536 0.38036 -0.56403 23 11 C 1S 0.00421 -0.00624 -0.03933 0.00580 0.02949 24 1PX -0.02532 0.01330 0.21623 -0.02328 -0.17262 25 1PY -0.00141 0.00012 0.02923 -0.00578 -0.02456 26 1PZ 0.00861 -0.00548 -0.08628 0.01112 0.06742 27 12 H 1S 0.00669 0.00161 0.00247 0.00098 -0.00103 28 13 H 1S 0.00014 0.00203 0.00866 -0.00212 -0.00719 29 14 C 1S 0.00346 -0.00181 -0.02101 0.00429 0.02367 30 1PX -0.00329 0.00221 -0.00772 -0.00047 0.01324 31 1PY 0.00007 -0.00068 -0.02387 0.00600 0.02095 32 1PZ 0.00161 0.00572 -0.00273 0.00784 0.00325 33 15 H 1S 0.00248 0.00802 -0.03164 0.00796 0.03356 34 16 H 1S 0.00308 0.00072 -0.02821 0.00429 0.02076 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX 0.03120 0.98517 18 1PY 0.03047 -0.00289 1.08815 19 1PZ 0.03545 0.02437 -0.04794 1.07112 20 8 H 1S 0.55288 0.07313 0.80673 -0.10535 0.86534 21 9 H 1S 0.55214 0.24664 -0.30685 0.70763 -0.00634 22 10 H 1S -0.01270 0.01421 0.00701 0.02011 -0.01991 23 11 C 1S -0.00427 0.00869 0.00408 -0.01255 0.00903 24 1PX 0.03245 0.00863 -0.00737 0.01818 0.00545 25 1PY 0.00090 -0.02250 0.01019 0.01455 0.01367 26 1PZ -0.01399 -0.00304 0.00282 -0.00978 -0.00215 27 12 H 1S 0.00883 0.03343 -0.01344 -0.01843 -0.00233 28 13 H 1S 0.00896 0.03435 -0.01417 -0.02079 -0.00197 29 14 C 1S 0.01376 0.10902 -0.04830 -0.06674 -0.00498 30 1PX -0.13457 -0.39970 0.14919 0.22207 0.00256 31 1PY 0.01950 0.08596 -0.01742 -0.05003 0.00106 32 1PZ 0.04810 0.17390 -0.05808 -0.09435 -0.00026 33 15 H 1S -0.00043 0.02492 -0.00040 -0.01254 0.00681 34 16 H 1S 0.00666 0.01386 -0.00272 -0.01078 0.00618 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S 0.07758 0.86249 23 11 C 1S -0.00851 0.00346 1.11901 24 1PX 0.05384 -0.00330 0.01110 1.02285 25 1PY 0.00732 -0.00006 -0.05838 -0.00964 1.02276 26 1PZ -0.01923 0.00160 -0.00605 0.03900 0.00817 27 12 H 1S 0.00253 0.00308 0.55445 -0.14436 -0.39671 28 13 H 1S 0.00585 0.00247 0.55473 0.38368 -0.39849 29 14 C 1S 0.00531 0.00421 0.30557 -0.07387 0.49434 30 1PX -0.02223 -0.02529 -0.07407 0.66159 0.05139 31 1PY -0.00135 0.00143 -0.49429 -0.05219 -0.64643 32 1PZ 0.01235 0.00861 0.03047 -0.22477 -0.01973 33 15 H 1S 0.00607 0.00015 -0.00972 0.01903 -0.01502 34 16 H 1S 0.00107 0.00670 -0.00744 0.01683 -0.01202 26 27 28 29 30 26 1PZ 1.11573 27 12 H 1S -0.69500 0.85614 28 13 H 1S 0.59536 -0.01059 0.86256 29 14 C 1S 0.03012 -0.00745 -0.00971 1.11901 30 1PX -0.22464 0.01685 0.01900 0.01114 1.02284 31 1PY 0.02043 0.01202 0.01500 0.05837 0.00967 32 1PZ 0.19352 0.00263 -0.01897 -0.00609 0.03904 33 15 H 1S -0.01896 0.07690 -0.02605 0.55474 0.38409 34 16 H 1S 0.00265 -0.02617 0.07692 0.55443 -0.14434 31 32 33 34 31 1PY 1.02274 32 1PZ -0.00814 1.11570 33 15 H 1S 0.39873 0.59491 0.86254 34 16 H 1S 0.39627 -0.69528 -0.01059 0.85615 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98519 3 1PY 0.00000 0.00000 1.08811 4 1PZ 0.00000 0.00000 0.00000 1.07118 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85080 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00958 9 1PY 0.00000 0.00000 0.00000 0.99305 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S 0.00000 1.10057 13 1PX 0.00000 0.00000 1.00954 14 1PY 0.00000 0.00000 0.00000 0.99312 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX 0.00000 0.98517 18 1PY 0.00000 0.00000 1.08815 19 1PZ 0.00000 0.00000 0.00000 1.07112 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S 0.00000 0.86249 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02285 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02276 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11573 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86256 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02284 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00000 1.11570 33 15 H 1S 0.00000 0.00000 0.86254 34 16 H 1S 0.00000 0.00000 0.00000 0.85615 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98519 3 1PY 1.08811 4 1PZ 1.07118 5 2 H 1S 0.86534 6 3 H 1S 0.85080 7 4 C 1S 1.10056 8 1PX 1.00958 9 1PY 0.99305 10 1PZ 1.05070 11 5 H 1S 0.86250 12 6 C 1S 1.10057 13 1PX 1.00954 14 1PY 0.99312 15 1PZ 1.05070 16 7 C 1S 1.12397 17 1PX 0.98517 18 1PY 1.08815 19 1PZ 1.07112 20 8 H 1S 0.86534 21 9 H 1S 0.85080 22 10 H 1S 0.86249 23 11 C 1S 1.11901 24 1PX 1.02285 25 1PY 1.02276 26 1PZ 1.11573 27 12 H 1S 0.85614 28 13 H 1S 0.86256 29 14 C 1S 1.11901 30 1PX 1.02284 31 1PY 1.02274 32 1PZ 1.11570 33 15 H 1S 0.86254 34 16 H 1S 0.85615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268459 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865339 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850796 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153897 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862497 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153925 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268416 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865341 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850796 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862494 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280352 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856139 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862557 0.000000 0.000000 0.000000 14 C 0.000000 4.280298 0.000000 0.000000 15 H 0.000000 0.000000 0.862543 0.000000 16 H 0.000000 0.000000 0.000000 0.856150 Mulliken charges: 1 1 C -0.268459 2 H 0.134661 3 H 0.149204 4 C -0.153897 5 H 0.137503 6 C -0.153925 7 C -0.268416 8 H 0.134659 9 H 0.149204 10 H 0.137506 11 C -0.280352 12 H 0.143861 13 H 0.137443 14 C -0.280298 15 H 0.137457 16 H 0.143850 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015405 4 C -0.016394 6 C -0.016419 7 C 0.015446 11 C 0.000953 14 C 0.001009 APT charges: 1 1 C -0.219759 2 H 0.154916 3 H 0.122227 4 C -0.194315 5 H 0.154261 6 C -0.194436 7 C -0.219670 8 H 0.154929 9 H 0.122205 10 H 0.154293 11 C -0.303792 12 H 0.135715 13 H 0.150684 14 C -0.303722 15 H 0.150717 16 H 0.135675 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057383 4 C -0.040054 6 C -0.040144 7 C 0.057464 11 C -0.017394 14 C -0.017331 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= 0.0000 Z= 0.1478 Tot= 0.5518 N-N= 1.440473190342D+02 E-N=-2.461447130618D+02 KE=-2.102704693408D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057662 -1.075208 2 O -0.952663 -0.971429 3 O -0.926202 -0.941248 4 O -0.805966 -0.818330 5 O -0.751838 -0.777566 6 O -0.656492 -0.680202 7 O -0.619263 -0.613091 8 O -0.588257 -0.586491 9 O -0.530472 -0.499590 10 O -0.512343 -0.489804 11 O -0.501738 -0.505141 12 O -0.462287 -0.453820 13 O -0.461046 -0.480589 14 O -0.440226 -0.447715 15 O -0.429250 -0.457706 16 O -0.327549 -0.360863 17 O -0.325326 -0.354729 18 V 0.017322 -0.260070 19 V 0.030663 -0.254565 20 V 0.098262 -0.218327 21 V 0.184948 -0.168035 22 V 0.193655 -0.188131 23 V 0.209693 -0.151710 24 V 0.210099 -0.237057 25 V 0.216292 -0.211603 26 V 0.218225 -0.178906 27 V 0.224920 -0.243701 28 V 0.229011 -0.244546 29 V 0.234954 -0.245864 30 V 0.238254 -0.189010 31 V 0.239727 -0.207088 32 V 0.244454 -0.201747 33 V 0.244613 -0.228609 34 V 0.249278 -0.209640 Total kinetic energy from orbitals=-2.102704693408D+01 Exact polarizability: 62.765 0.001 67.154 6.713 -0.004 33.560 Approx polarizability: 52.482 0.000 60.149 7.641 -0.005 24.973 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 --- -948.8780 -0.7653 -0.7153 -0.1069 -0.0052 3.8568 Low frequencies --- 4.5275 145.1275 200.4950 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5127662 4.9025554 3.6309155 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 -- -948.8780 145.1274 200.4950 Red. masses -- 6.8315 2.0457 4.7258 Frc consts -- 3.6240 0.0254 0.1119 IR Inten -- 15.7329 0.5788 2.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 -0.09 0.07 0.05 0.05 0.24 0.15 -0.10 2 1 0.10 0.06 -0.07 0.06 0.04 0.14 0.26 0.14 -0.10 3 1 -0.25 -0.07 0.17 0.10 0.12 0.02 0.03 0.10 -0.01 4 6 -0.03 0.11 -0.04 0.01 -0.02 0.05 0.12 0.08 -0.06 5 1 -0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 0.04 -0.12 6 6 -0.03 -0.11 -0.04 -0.01 -0.02 -0.05 -0.12 0.08 0.06 7 6 0.33 -0.09 -0.09 -0.07 0.05 -0.05 -0.24 0.15 0.10 8 1 0.10 -0.06 -0.07 -0.06 0.04 -0.14 -0.26 0.14 0.10 9 1 -0.25 0.07 0.17 -0.10 0.12 -0.02 -0.03 0.10 0.01 10 1 -0.10 0.05 0.13 0.00 -0.08 -0.10 -0.22 0.04 0.12 11 6 -0.31 -0.14 0.12 -0.07 -0.04 -0.16 -0.02 -0.21 0.09 12 1 0.19 0.05 -0.08 -0.20 0.21 -0.30 0.17 -0.30 0.09 13 1 0.19 0.05 -0.08 -0.02 -0.28 -0.37 0.09 -0.09 0.12 14 6 -0.31 0.14 0.12 0.07 -0.04 0.16 0.02 -0.21 -0.09 15 1 0.19 -0.05 -0.08 0.02 -0.28 0.37 -0.09 -0.09 -0.12 16 1 0.19 -0.05 -0.08 0.20 0.21 0.29 -0.17 -0.30 -0.09 4 5 6 A A A Frequencies -- 272.3595 355.1165 406.9017 Red. masses -- 2.6567 2.7481 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4116 0.6349 1.2563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.16 0.02 0.22 0.01 0.05 0.01 -0.06 2 1 -0.03 0.06 0.35 0.09 0.21 0.26 -0.06 0.00 -0.09 3 1 -0.12 0.22 0.14 0.02 0.47 -0.07 0.29 -0.02 -0.13 4 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 -0.11 0.03 0.12 5 1 0.33 -0.04 -0.21 -0.19 -0.11 0.10 -0.39 -0.01 0.36 6 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 0.11 0.03 -0.12 7 6 -0.03 -0.07 0.16 0.02 -0.22 0.01 -0.05 0.01 0.06 8 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 0.06 0.00 0.09 9 1 -0.12 -0.22 0.14 0.02 -0.47 -0.07 -0.28 -0.02 0.13 10 1 0.33 0.04 -0.21 -0.19 0.11 0.10 0.39 -0.01 -0.36 11 6 -0.10 0.00 -0.07 0.11 0.00 0.00 0.11 -0.03 -0.02 12 1 -0.20 0.00 -0.06 0.09 -0.01 0.01 0.18 -0.06 -0.01 13 1 -0.03 -0.01 -0.13 0.09 -0.01 0.01 0.17 0.03 -0.01 14 6 -0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 -0.03 0.02 15 1 -0.03 0.01 -0.13 0.09 0.01 0.01 -0.17 0.03 0.01 16 1 -0.20 0.00 -0.06 0.09 0.01 0.01 -0.18 -0.06 0.01 7 8 9 A A A Frequencies -- 467.4543 592.4492 662.0613 Red. masses -- 3.6316 2.3567 1.0869 Frc consts -- 0.4675 0.4874 0.2807 IR Inten -- 3.5552 3.2345 5.9992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 2 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 3 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 4 6 0.08 0.04 -0.07 0.12 0.13 0.13 0.00 0.00 0.02 5 1 0.25 0.07 -0.22 0.22 0.05 0.08 0.03 0.00 -0.01 6 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 7 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 8 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 9 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 10 1 -0.25 0.07 0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 11 6 0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 0.29 -0.05 -0.11 -0.04 0.01 0.00 0.47 -0.08 -0.08 13 1 0.30 -0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 14 6 -0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 -0.29 -0.06 0.14 0.00 0.00 0.01 -0.41 -0.08 0.29 16 1 -0.29 -0.05 0.11 0.04 0.01 0.00 0.47 0.07 -0.08 10 11 12 A A A Frequencies -- 712.9767 796.8050 863.1826 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4528 IR Inten -- 23.7692 0.0022 9.0543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 -0.02 0.03 0.03 0.00 0.00 0.00 2 1 0.32 0.10 -0.31 0.40 0.11 -0.33 0.00 0.00 0.00 3 1 -0.29 -0.16 0.18 -0.36 -0.14 0.20 0.02 -0.01 -0.01 4 6 -0.05 0.01 0.03 -0.07 -0.02 0.03 -0.01 0.00 0.00 5 1 0.28 0.02 -0.24 0.05 -0.01 -0.06 0.03 0.00 -0.03 6 6 -0.05 -0.01 0.03 0.07 -0.02 -0.03 -0.01 0.00 0.00 7 6 0.00 -0.04 0.02 0.02 0.03 -0.03 0.00 0.00 0.00 8 1 0.32 -0.10 -0.31 -0.40 0.11 0.33 0.00 0.00 0.00 9 1 -0.29 0.16 0.18 0.36 -0.14 -0.20 0.02 0.01 -0.01 10 1 0.28 -0.02 -0.24 -0.05 -0.01 0.06 0.03 0.00 -0.03 11 6 0.03 0.00 -0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.03 12 1 -0.01 0.02 -0.02 0.03 0.02 -0.03 -0.04 -0.42 0.26 13 1 0.04 -0.01 -0.04 0.06 -0.02 -0.04 0.22 0.42 0.16 14 6 0.03 0.00 -0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.03 15 1 0.04 0.01 -0.04 -0.06 -0.02 0.04 0.22 -0.42 0.16 16 1 -0.01 -0.02 -0.02 -0.03 0.02 0.03 -0.04 0.42 0.26 13 14 15 A A A Frequencies -- 897.9578 924.2041 927.0292 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8998 26.7819 0.8801 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 2 1 0.32 0.02 0.06 0.45 0.03 -0.03 0.01 0.00 0.02 3 1 0.27 0.26 -0.21 -0.27 0.11 0.05 -0.05 0.01 0.02 4 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 5 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 -0.02 0.03 6 6 -0.01 0.04 0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 7 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 8 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 9 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 0.04 0.01 -0.02 10 1 0.20 -0.06 -0.19 -0.34 0.02 0.27 0.00 -0.02 -0.03 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 12 1 -0.24 0.01 0.07 -0.10 -0.02 0.03 0.46 0.02 -0.13 13 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 -0.45 -0.02 0.25 14 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 15 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 0.45 -0.02 -0.25 16 1 -0.23 -0.01 0.07 -0.09 0.02 0.03 -0.46 0.02 0.13 16 17 18 A A A Frequencies -- 954.6853 973.5327 1035.6193 Red. masses -- 1.3243 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4536 2.0781 0.7651 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 -0.03 0.03 0.02 2 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 0.19 0.08 -0.27 3 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 0.39 0.02 -0.12 4 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 0.01 -0.02 -0.02 5 1 0.10 0.11 -0.17 0.48 0.03 -0.42 0.03 -0.07 0.00 6 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 -0.01 -0.02 0.02 7 6 0.01 0.10 -0.03 -0.02 0.02 0.02 0.03 0.03 -0.02 8 1 0.04 0.11 0.42 0.17 -0.01 -0.05 -0.19 0.08 0.27 9 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 -0.39 0.02 0.12 10 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 -0.03 -0.07 0.00 11 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.20 0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 0.10 13 1 0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 -0.05 0.16 14 6 0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 -0.05 -0.16 16 1 0.21 -0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 -0.10 19 20 21 A A A Frequencies -- 1047.8550 1092.2931 1092.6876 Red. masses -- 1.4825 1.2146 1.3299 Frc consts -- 0.9591 0.8538 0.9355 IR Inten -- 10.1454 110.0957 3.3314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.04 0.06 0.02 -0.05 0.05 0.03 -0.03 2 1 -0.39 0.05 -0.28 -0.29 -0.04 0.16 -0.29 -0.03 0.08 3 1 0.15 -0.31 0.10 -0.36 -0.07 0.13 -0.28 -0.13 0.13 4 6 -0.01 -0.06 -0.07 0.00 0.01 0.03 -0.01 -0.02 0.00 5 1 -0.04 -0.20 0.06 0.00 0.05 0.00 0.00 -0.08 0.04 6 6 0.01 -0.06 0.07 0.00 -0.02 0.02 0.01 -0.01 -0.01 7 6 0.01 0.10 -0.04 0.05 -0.01 -0.04 -0.07 0.04 0.04 8 1 0.39 0.05 0.28 -0.22 0.03 0.14 0.35 -0.03 -0.11 9 1 -0.15 -0.31 -0.10 -0.29 0.04 0.10 0.36 -0.14 -0.16 10 1 0.04 -0.20 -0.06 0.00 -0.07 -0.01 0.00 -0.07 -0.04 11 6 -0.03 0.00 0.01 0.05 0.01 -0.02 0.08 0.01 -0.02 12 1 0.20 0.04 -0.05 -0.40 -0.09 0.11 -0.30 0.00 0.06 13 1 0.13 0.02 -0.08 -0.33 -0.08 0.17 -0.23 -0.08 0.11 14 6 0.03 0.00 -0.01 0.04 -0.01 -0.02 -0.09 0.01 0.02 15 1 -0.13 0.02 0.08 -0.28 0.06 0.14 0.30 -0.10 -0.15 16 1 -0.20 0.04 0.05 -0.33 0.08 0.10 0.38 -0.02 -0.08 22 23 24 A A A Frequencies -- 1132.4240 1176.4513 1247.8399 Red. masses -- 1.4926 1.2990 1.1551 Frc consts -- 1.1278 1.0593 1.0597 IR Inten -- 0.3240 3.2349 0.8775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 0.04 -0.02 0.05 0.00 0.05 2 1 0.03 0.00 -0.02 -0.04 0.06 -0.14 0.03 -0.01 0.08 3 1 0.07 0.04 -0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 4 6 0.00 0.00 0.00 0.06 0.07 0.04 -0.01 -0.03 -0.02 5 1 0.01 0.01 -0.01 -0.20 0.60 -0.13 -0.26 0.55 -0.21 6 6 0.00 0.00 0.00 0.06 -0.07 0.04 0.01 -0.03 0.02 7 6 0.01 0.00 0.00 -0.03 -0.04 -0.02 -0.05 0.00 -0.05 8 1 -0.03 0.00 0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 9 1 -0.07 0.04 0.04 -0.04 -0.17 -0.05 -0.12 -0.20 -0.10 10 1 -0.01 0.01 0.01 -0.20 -0.60 -0.13 0.26 0.55 0.21 11 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.03 0.44 -0.17 0.04 0.00 -0.01 -0.01 0.01 -0.01 13 1 -0.14 -0.46 -0.12 0.05 0.01 -0.03 -0.04 0.00 0.03 14 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 0.14 -0.46 0.12 0.05 -0.01 -0.03 0.04 0.00 -0.03 16 1 -0.03 0.44 0.17 0.04 0.00 -0.01 0.01 0.01 0.01 25 26 27 A A A Frequencies -- 1298.0824 1306.1291 1324.1662 Red. masses -- 1.1636 1.0428 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1910 0.3251 23.8962 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 2 1 0.16 -0.01 0.30 -0.04 0.00 0.02 0.01 0.00 0.02 3 1 0.19 -0.42 0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 4 6 -0.04 -0.04 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 0.01 0.00 6 6 -0.04 0.04 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 7 6 0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 0.16 0.01 0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 9 1 0.19 0.42 0.12 -0.04 0.02 0.01 0.01 -0.02 -0.01 10 1 -0.18 -0.30 -0.16 0.00 0.01 0.01 0.00 0.01 0.00 11 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 12 1 -0.02 0.01 0.00 -0.11 0.44 -0.22 0.15 -0.41 0.26 13 1 -0.03 0.00 0.02 0.08 0.43 0.23 -0.07 -0.39 -0.28 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 15 1 -0.03 0.00 0.02 0.08 -0.43 0.23 0.07 -0.39 0.28 16 1 -0.02 -0.01 0.00 -0.11 -0.44 -0.22 -0.15 -0.41 -0.26 28 29 30 A A A Frequencies -- 1328.2438 1388.7051 1443.9290 Red. masses -- 1.1035 2.1700 3.8997 Frc consts -- 1.1470 2.4656 4.7904 IR Inten -- 9.6620 15.5350 1.3773 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.10 0.07 -0.12 0.03 0.08 -0.06 2 1 -0.26 0.00 -0.42 0.25 0.06 0.41 -0.24 0.02 -0.05 3 1 -0.15 0.44 -0.09 0.01 -0.32 0.01 -0.25 -0.08 0.09 4 6 0.02 -0.03 0.03 0.07 0.12 0.07 0.05 -0.21 0.04 5 1 -0.06 0.17 -0.05 0.15 -0.18 0.18 -0.09 0.03 0.01 6 6 -0.02 -0.03 -0.03 0.07 -0.12 0.06 0.05 0.21 0.04 7 6 -0.03 -0.02 -0.03 -0.10 -0.07 -0.12 0.03 -0.08 -0.06 8 1 0.26 -0.01 0.42 0.25 -0.06 0.41 -0.24 -0.02 -0.05 9 1 0.15 0.44 0.09 0.01 0.32 0.01 -0.25 0.08 0.09 10 1 0.06 0.17 0.05 0.15 0.18 0.18 -0.09 -0.03 0.01 11 6 0.00 0.00 0.00 -0.02 0.04 0.01 -0.07 0.26 0.03 12 1 0.00 -0.02 0.01 0.08 -0.03 0.02 0.30 -0.06 0.12 13 1 0.00 0.00 -0.01 0.05 -0.02 -0.08 0.14 -0.04 -0.31 14 6 0.00 0.00 0.00 -0.02 -0.04 0.01 -0.07 -0.26 0.03 15 1 0.00 0.00 0.01 0.05 0.02 -0.08 0.14 0.04 -0.31 16 1 0.00 -0.02 -0.01 0.08 0.03 0.02 0.30 0.06 0.12 31 32 33 A A A Frequencies -- 1605.8462 1609.6737 2704.6648 Red. masses -- 8.9514 7.0477 1.0872 Frc consts -- 13.6002 10.7590 4.6858 IR Inten -- 1.6008 0.1673 0.7418 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.15 0.13 0.20 -0.18 0.20 0.00 0.01 0.01 2 1 0.05 -0.09 0.05 -0.02 -0.16 -0.09 0.01 -0.08 0.00 3 1 0.11 0.13 0.01 0.09 0.16 0.09 -0.05 -0.05 -0.14 4 6 -0.14 0.35 -0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 5 1 0.01 0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 0.03 6 6 -0.14 -0.35 -0.12 0.25 0.21 0.23 0.00 0.00 0.00 7 6 0.12 0.15 0.13 -0.20 -0.18 -0.20 0.00 0.01 -0.01 8 1 0.05 0.09 0.04 0.02 -0.16 0.09 -0.01 -0.08 0.00 9 1 0.11 -0.14 0.01 -0.09 0.16 -0.09 0.05 -0.05 0.14 10 1 0.01 -0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 -0.03 11 6 0.01 0.39 -0.01 0.01 0.01 -0.01 -0.02 0.00 -0.05 12 1 0.08 0.00 0.19 0.00 -0.02 0.02 0.06 0.26 0.39 13 1 -0.11 0.00 -0.18 -0.06 -0.03 0.02 0.24 -0.27 0.33 14 6 0.01 -0.39 0.00 -0.01 0.01 0.01 0.02 0.00 0.05 15 1 -0.11 0.00 -0.18 0.05 -0.03 -0.02 -0.24 -0.27 -0.33 16 1 0.08 0.00 0.19 0.00 -0.02 -0.02 -0.06 0.26 -0.39 34 35 36 A A A Frequencies -- 2708.6829 2711.7317 2735.7898 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8808 IR Inten -- 26.4624 10.0131 86.9655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 2 1 -0.05 0.35 0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 3 1 0.18 0.16 0.53 -0.17 -0.16 -0.49 -0.01 -0.01 -0.03 4 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 5 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 0.02 0.02 0.02 6 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 7 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 8 1 -0.05 -0.36 0.01 -0.05 -0.37 0.01 0.01 0.06 0.00 9 1 0.18 -0.16 0.53 0.16 -0.16 0.49 -0.01 0.01 -0.03 10 1 -0.09 0.08 -0.11 -0.11 0.10 -0.14 0.02 -0.02 0.02 11 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 12 1 0.00 -0.02 -0.02 -0.01 -0.07 -0.10 -0.06 -0.27 -0.39 13 1 -0.03 0.03 -0.04 -0.06 0.07 -0.09 -0.24 0.29 -0.34 14 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 15 1 -0.03 -0.03 -0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 16 1 0.00 0.02 -0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0824 2758.4233 2762.5793 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7201 4.7288 IR Inten -- 65.8954 90.6935 28.1616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 0.02 2 1 0.02 -0.16 -0.01 -0.04 0.28 0.03 -0.06 0.50 0.05 3 1 -0.04 -0.03 -0.11 -0.02 -0.04 -0.07 -0.10 -0.13 -0.32 4 6 0.03 0.03 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 5 1 -0.37 -0.32 -0.47 0.16 0.14 0.20 -0.02 -0.01 -0.02 6 6 -0.03 0.03 -0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 7 6 0.00 0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 -0.02 8 1 -0.02 -0.16 0.01 -0.04 -0.28 0.03 0.06 0.50 -0.05 9 1 0.04 -0.03 0.11 -0.02 0.04 -0.07 0.10 -0.13 0.32 10 1 0.37 -0.32 0.47 0.16 -0.14 0.20 0.02 -0.01 0.02 11 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.02 0.00 12 1 -0.01 -0.02 -0.04 -0.07 -0.21 -0.36 -0.04 -0.13 -0.21 13 1 0.01 -0.01 0.02 0.19 -0.20 0.28 0.11 -0.12 0.16 14 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.02 0.00 15 1 -0.01 -0.01 -0.02 0.19 0.20 0.28 -0.11 -0.12 -0.16 16 1 0.01 -0.02 0.04 -0.07 0.21 -0.36 0.04 -0.13 0.21 40 41 42 A A A Frequencies -- 2763.7497 2771.6551 2774.1200 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8182 4.7522 4.7721 IR Inten -- 118.2083 24.7091 140.9057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.01 -0.03 0.02 0.01 -0.01 0.01 2 1 0.01 -0.10 -0.01 -0.06 0.51 0.05 -0.03 0.26 0.03 3 1 0.07 0.07 0.20 -0.09 -0.12 -0.29 -0.06 -0.07 -0.19 4 6 -0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.34 0.29 0.42 0.04 0.03 0.04 -0.04 -0.03 -0.05 6 6 -0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 -0.02 0.01 0.03 0.02 -0.01 -0.01 -0.01 8 1 0.01 0.10 -0.01 -0.06 -0.51 0.05 0.03 0.26 -0.03 9 1 0.07 -0.07 0.20 -0.09 0.12 -0.29 0.06 -0.07 0.19 10 1 0.34 -0.29 0.42 0.04 -0.03 0.04 0.04 -0.03 0.05 11 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.04 0.00 12 1 0.03 0.10 0.16 0.04 0.12 0.20 0.07 0.22 0.37 13 1 -0.07 0.07 -0.11 -0.12 0.13 -0.18 -0.21 0.22 -0.31 14 6 0.00 0.01 -0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 15 1 -0.07 -0.07 -0.11 -0.12 -0.13 -0.18 0.21 0.22 0.31 16 1 0.03 -0.10 0.16 0.04 -0.12 0.20 -0.07 0.22 -0.37 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.23912 466.80343 734.91205 X 0.99964 0.00017 0.02685 Y -0.00016 1.00000 -0.00001 Z -0.02685 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11786 Rotational constants (GHZ): 4.39924 3.86617 2.45572 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.4 (Joules/Mol) 81.09355 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.81 288.47 391.86 510.93 585.44 (Kelvin) 672.56 852.40 952.56 1025.81 1146.42 1241.93 1291.96 1329.72 1333.79 1373.58 1400.69 1490.02 1507.63 1571.56 1572.13 1629.30 1692.65 1795.36 1867.65 1879.23 1905.18 1911.04 1998.03 2077.49 2310.45 2315.96 3891.40 3897.19 3901.57 3936.19 3959.63 3968.75 3974.73 3976.41 3987.79 3991.33 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.507 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.815 11.933 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.129 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.143 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129009D-45 -45.889380 -105.664202 Total V=0 0.356889D+14 13.552533 31.205861 Vib (Bot) 0.328680D-58 -58.483227 -134.662607 Vib (Bot) 1 0.139911D+01 0.145853 0.335839 Vib (Bot) 2 0.994327D+00 -0.002471 -0.005689 Vib (Bot) 3 0.708726D+00 -0.149522 -0.344286 Vib (Bot) 4 0.517813D+00 -0.285827 -0.658141 Vib (Bot) 5 0.435809D+00 -0.360704 -0.830551 Vib (Bot) 6 0.361609D+00 -0.441761 -1.017193 Vib (Bot) 7 0.253993D+00 -0.595178 -1.370447 Vib (V=0) 0.909256D+01 0.958686 2.207456 Vib (V=0) 1 0.198577D+01 0.297929 0.686008 Vib (V=0) 2 0.161296D+01 0.207624 0.478073 Vib (V=0) 3 0.136735D+01 0.135879 0.312873 Vib (V=0) 4 0.121981D+01 0.086293 0.198697 Vib (V=0) 5 0.116327D+01 0.065681 0.151237 Vib (V=0) 6 0.111706D+01 0.048076 0.110699 Vib (V=0) 7 0.106081D+01 0.025639 0.059037 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134292D+06 5.128050 11.807771 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006948 0.000005349 -0.000008178 2 1 0.000003779 0.000003241 -0.000001040 3 1 0.000001710 -0.000001680 -0.000003172 4 6 0.000003684 -0.000004909 0.000004292 5 1 -0.000001088 -0.000000996 0.000001729 6 6 0.000005025 -0.000001795 -0.000000837 7 6 0.000004398 -0.000005094 -0.000000551 8 1 -0.000000849 -0.000001288 -0.000006068 9 1 -0.000000887 0.000006037 0.000002568 10 1 0.000001055 0.000003186 0.000001762 11 6 -0.000013402 0.000002284 0.000002291 12 1 -0.000000410 -0.000000127 0.000005017 13 1 -0.000003049 -0.000000030 -0.000001920 14 6 -0.000011890 -0.000003214 -0.000000050 15 1 0.000000934 -0.000004818 0.000001524 16 1 0.000004039 0.000003852 0.000002633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013402 RMS 0.000004241 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018052 RMS 0.000002977 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 --- -0.10201 0.00172 0.00750 0.00995 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10733 Eigenvalues --- 0.11015 0.12592 0.13265 0.25789 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40487 0.56156 Eigenvalues --- 0.56698 0.64383 Eigenvectors required to have negative eigenvalues: R11 R4 R14 R6 D39 1 -0.59269 -0.59263 0.16025 -0.15736 0.15624 D43 D4 D21 R7 R3 1 -0.15610 0.13971 -0.13971 0.13643 0.13642 Angle between quadratic step and forces= 73.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035279 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R2 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05141 R3 2.60740 -0.00001 0.00000 -0.00002 -0.00002 2.60738 R4 3.99650 -0.00002 0.00000 -0.00024 -0.00024 3.99626 R5 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R6 2.66659 0.00000 0.00000 0.00002 0.00002 2.66661 R7 2.60742 0.00000 0.00000 -0.00004 -0.00004 2.60738 R8 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R9 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R10 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R11 3.99594 -0.00001 0.00000 0.00032 0.00032 3.99626 R12 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R13 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R14 2.61118 -0.00001 0.00000 -0.00004 -0.00004 2.61114 R15 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R16 2.04722 0.00000 0.00000 -0.00002 -0.00002 2.04720 A1 1.97863 0.00000 0.00000 -0.00002 -0.00002 1.97862 A2 2.11112 0.00000 0.00000 0.00000 0.00000 2.11113 A3 1.78139 0.00000 0.00000 -0.00005 -0.00005 1.78134 A4 2.12518 0.00000 0.00000 0.00002 0.00002 2.12521 A5 1.52534 0.00000 0.00000 0.00003 0.00003 1.52537 A6 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A7 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A8 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A9 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A10 2.10676 0.00000 0.00000 0.00008 0.00008 2.10684 A11 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A12 2.09692 0.00000 0.00000 -0.00006 -0.00006 2.09686 A13 2.11119 0.00000 0.00000 -0.00007 -0.00007 2.11113 A14 2.12510 0.00000 0.00000 0.00010 0.00010 2.12521 A15 1.74399 0.00000 0.00000 0.00002 0.00002 1.74401 A16 1.97860 0.00000 0.00000 0.00002 0.00002 1.97862 A17 1.78139 0.00000 0.00000 -0.00005 -0.00005 1.78134 A18 1.52546 0.00000 0.00000 -0.00009 -0.00009 1.52537 A19 1.57192 0.00000 0.00000 0.00017 0.00017 1.57209 A20 1.56416 0.00000 0.00000 -0.00015 -0.00015 1.56401 A21 1.91789 0.00000 0.00000 0.00000 0.00000 1.91790 A22 1.99328 0.00000 0.00000 -0.00004 -0.00004 1.99325 A23 2.10571 0.00000 0.00000 0.00003 0.00003 2.10574 A24 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A25 1.91785 0.00000 0.00000 0.00005 0.00005 1.91790 A26 1.56395 0.00000 0.00000 0.00005 0.00005 1.56401 A27 1.57232 0.00000 0.00000 -0.00023 -0.00023 1.57209 A28 2.11020 0.00000 0.00000 -0.00007 -0.00007 2.11013 A29 2.10563 0.00000 0.00000 0.00011 0.00011 2.10574 A30 1.99324 0.00000 0.00000 0.00000 0.00000 1.99325 D1 -0.01223 0.00000 0.00000 0.00004 0.00004 -0.01219 D2 -2.97168 0.00000 0.00000 0.00008 0.00008 -2.97159 D3 -2.73955 0.00000 0.00000 0.00002 0.00002 -2.73953 D4 0.58419 0.00000 0.00000 0.00006 0.00006 0.58425 D5 1.91874 0.00000 0.00000 -0.00002 -0.00002 1.91871 D6 -1.04071 0.00000 0.00000 0.00002 0.00002 -1.04069 D7 0.94311 0.00000 0.00000 0.00042 0.00042 0.94354 D8 -1.05017 0.00000 0.00000 0.00046 0.00046 -1.04971 D9 3.08733 0.00000 0.00000 0.00053 0.00053 3.08785 D10 2.92137 0.00000 0.00000 0.00041 0.00041 2.92178 D11 0.92809 0.00000 0.00000 0.00045 0.00045 0.92854 D12 -1.21760 0.00000 0.00000 0.00051 0.00051 -1.21709 D13 -1.23593 0.00000 0.00000 0.00044 0.00044 -1.23549 D14 3.05397 0.00000 0.00000 0.00048 0.00048 3.05444 D15 0.90828 0.00000 0.00000 0.00054 0.00054 0.90882 D16 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D17 2.96283 0.00000 0.00000 -0.00021 -0.00021 2.96261 D18 -2.96243 0.00000 0.00000 -0.00019 -0.00019 -2.96261 D19 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D20 2.97179 0.00000 0.00000 -0.00019 -0.00019 2.97159 D21 -0.58421 0.00000 0.00000 -0.00004 -0.00004 -0.58425 D22 1.04081 0.00000 0.00000 -0.00012 -0.00012 1.04069 D23 0.01240 0.00000 0.00000 -0.00021 -0.00021 0.01219 D24 2.73959 0.00000 0.00000 -0.00006 -0.00006 2.73953 D25 -1.91858 0.00000 0.00000 -0.00013 -0.00013 -1.91871 D26 -0.90951 0.00000 0.00000 0.00069 0.00069 -0.90882 D27 -3.05518 0.00000 0.00000 0.00073 0.00073 -3.05445 D28 1.23476 0.00000 0.00000 0.00073 0.00073 1.23549 D29 -3.08863 0.00000 0.00000 0.00078 0.00078 -3.08785 D30 1.04889 0.00000 0.00000 0.00082 0.00082 1.04971 D31 -0.94435 0.00000 0.00000 0.00081 0.00081 -0.94354 D32 1.21630 0.00000 0.00000 0.00078 0.00078 1.21708 D33 -0.92936 0.00000 0.00000 0.00082 0.00082 -0.92854 D34 -2.92260 0.00000 0.00000 0.00082 0.00082 -2.92179 D35 0.00071 0.00000 0.00000 -0.00071 -0.00071 0.00000 D36 1.78107 0.00000 0.00000 -0.00064 -0.00064 1.78043 D37 -1.78795 0.00000 0.00000 -0.00051 -0.00051 -1.78847 D38 1.78895 0.00000 0.00000 -0.00049 -0.00049 1.78847 D39 -2.71387 0.00000 0.00000 -0.00042 -0.00042 -2.71429 D40 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D41 -1.77991 0.00000 0.00000 -0.00052 -0.00052 -1.78043 D42 0.00045 0.00000 0.00000 -0.00045 -0.00045 0.00000 D43 2.71461 0.00000 0.00000 -0.00032 -0.00032 2.71429 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001205 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-1.283832D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1149 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(6,7) 1.3798 -DE/DX = 0.0 ! ! R8 R(6,10) 1.0897 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0856 -DE/DX = 0.0 ! ! R11 R(7,14) 2.1146 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3673 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9585 -DE/DX = 0.0 ! ! A3 A(2,1,11) 102.0663 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.764 -DE/DX = 0.0 ! ! A5 A(3,1,11) 87.3956 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.9246 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1414 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7126 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3423 -DE/DX = 0.0 ! ! A10 A(4,6,7) 120.7083 -DE/DX = 0.0 ! ! A11 A(4,6,10) 118.3429 -DE/DX = 0.0 ! ! A12 A(7,6,10) 120.1445 -DE/DX = 0.0 ! ! A13 A(6,7,8) 120.9626 -DE/DX = 0.0 ! ! A14 A(6,7,9) 121.7594 -DE/DX = 0.0 ! ! A15 A(6,7,14) 99.9233 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.3655 -DE/DX = 0.0 ! ! A17 A(8,7,14) 102.0664 -DE/DX = 0.0 ! ! A18 A(9,7,14) 87.4027 -DE/DX = 0.0 ! ! A19 A(1,11,12) 90.0643 -DE/DX = 0.0 ! ! A20 A(1,11,13) 89.6198 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.8872 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2067 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.6485 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.9015 -DE/DX = 0.0 ! ! A25 A(7,14,11) 109.8845 -DE/DX = 0.0 ! ! A26 A(7,14,15) 89.6079 -DE/DX = 0.0 ! ! A27 A(7,14,16) 90.0872 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.9055 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.6435 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2043 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.7008 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -170.2645 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -156.9645 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 33.4717 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) 109.9355 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) -59.6282 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 54.0365 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -60.1703 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 176.8907 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 167.3824 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) 53.1756 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -69.7634 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -70.8137 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 174.9795 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) 52.0405 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 0.013 -DE/DX = 0.0 ! ! D17 D(1,4,6,10) 169.7576 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -169.7346 -DE/DX = 0.0 ! ! D19 D(5,4,6,10) 0.01 -DE/DX = 0.0 ! ! D20 D(4,6,7,8) 170.271 -DE/DX = 0.0 ! ! D21 D(4,6,7,9) -33.4727 -DE/DX = 0.0 ! ! D22 D(4,6,7,14) 59.6338 -DE/DX = 0.0 ! ! D23 D(10,6,7,8) 0.7106 -DE/DX = 0.0 ! ! D24 D(10,6,7,9) 156.9669 -DE/DX = 0.0 ! ! D25 D(10,6,7,14) -109.9266 -DE/DX = 0.0 ! ! D26 D(6,7,14,11) -52.1113 -DE/DX = 0.0 ! ! D27 D(6,7,14,15) -175.0489 -DE/DX = 0.0 ! ! D28 D(6,7,14,16) 70.7468 -DE/DX = 0.0 ! ! D29 D(8,7,14,11) -176.9655 -DE/DX = 0.0 ! ! D30 D(8,7,14,15) 60.0969 -DE/DX = 0.0 ! ! D31 D(8,7,14,16) -54.1074 -DE/DX = 0.0 ! ! D32 D(9,7,14,11) 69.689 -DE/DX = 0.0 ! ! D33 D(9,7,14,15) -53.2486 -DE/DX = 0.0 ! ! D34 D(9,7,14,16) -167.4529 -DE/DX = 0.0 ! ! D35 D(1,11,14,7) 0.0409 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 102.048 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -102.4423 -DE/DX = 0.0 ! ! D38 D(12,11,14,7) 102.4995 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -155.4934 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0163 -DE/DX = 0.0 ! ! D41 D(13,11,14,7) -101.9811 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0259 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 17:06:35 2018.