Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4824. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 1\Min_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.26211 -0.70258 -0.28497 C 1.25846 0.70852 -0.2851 C 0.37601 1.41105 0.50965 C -1.45819 0.68754 -0.25375 C -1.45481 -0.69423 -0.25431 C 0.38323 -1.40946 0.50974 H 1.84971 -1.21842 -1.04393 H 1.84325 1.22726 -1.04425 H 0.25976 2.4812 0.40079 H -1.98715 1.24196 0.51129 H -1.98078 -1.252 0.51032 H 0.27218 -2.48014 0.40098 H -1.29606 1.24054 -1.1711 H -1.28948 -1.24573 -1.17196 H 0.06625 -1.0401 1.48005 H 0.06152 1.04033 1.48027 Add virtual bond connecting atoms C4 and C3 Dist= 4.00D+00. Add virtual bond connecting atoms C5 and C6 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 estimate D2E/DX2 ! ! R2 R(1,6) 1.3797 estimate D2E/DX2 ! ! R3 R(1,7) 1.0897 estimate D2E/DX2 ! ! R4 R(2,3) 1.3798 estimate D2E/DX2 ! ! R5 R(2,8) 1.0897 estimate D2E/DX2 ! ! R6 R(3,4) 2.1144 estimate D2E/DX2 ! ! R7 R(3,9) 1.0819 estimate D2E/DX2 ! ! R8 R(3,16) 1.0856 estimate D2E/DX2 ! ! R9 R(4,5) 1.3818 estimate D2E/DX2 ! ! R10 R(4,10) 1.0828 estimate D2E/DX2 ! ! R11 R(4,13) 1.0833 estimate D2E/DX2 ! ! R12 R(5,6) 2.1151 estimate D2E/DX2 ! ! R13 R(5,11) 1.0828 estimate D2E/DX2 ! ! R14 R(5,14) 1.0833 estimate D2E/DX2 ! ! R15 R(6,12) 1.0819 estimate D2E/DX2 ! ! R16 R(6,15) 1.0855 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.7128 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.3412 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.1414 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.7138 estimate D2E/DX2 ! ! A5 A(1,2,8) 118.3414 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.1399 estimate D2E/DX2 ! ! A7 A(2,3,4) 99.9399 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.9556 estimate D2E/DX2 ! ! A9 A(2,3,16) 121.7623 estimate D2E/DX2 ! ! A10 A(4,3,9) 102.0593 estimate D2E/DX2 ! ! A11 A(4,3,16) 87.4011 estimate D2E/DX2 ! ! A12 A(9,3,16) 113.3662 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.8899 estimate D2E/DX2 ! ! A14 A(3,4,10) 89.6256 estimate D2E/DX2 ! ! A15 A(3,4,13) 90.0703 estimate D2E/DX2 ! ! A16 A(5,4,10) 120.8975 estimate D2E/DX2 ! ! A17 A(5,4,13) 120.6474 estimate D2E/DX2 ! ! A18 A(10,4,13) 114.206 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.8847 estimate D2E/DX2 ! ! A20 A(4,5,11) 120.9076 estimate D2E/DX2 ! ! A21 A(4,5,14) 120.651 estimate D2E/DX2 ! ! A22 A(6,5,11) 89.5895 estimate D2E/DX2 ! ! A23 A(6,5,14) 90.0696 estimate D2E/DX2 ! ! A24 A(11,5,14) 114.2091 estimate D2E/DX2 ! ! A25 A(1,6,5) 99.9174 estimate D2E/DX2 ! ! A26 A(1,6,12) 120.9635 estimate D2E/DX2 ! ! A27 A(1,6,15) 121.7709 estimate D2E/DX2 ! ! A28 A(5,6,12) 102.0716 estimate D2E/DX2 ! ! A29 A(5,6,15) 87.3679 estimate D2E/DX2 ! ! A30 A(12,6,15) 113.3667 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0075 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -169.7325 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 169.7505 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0104 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 59.613 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 170.2528 estimate D2E/DX2 ! ! D7 D(2,1,6,15) -33.4508 estimate D2E/DX2 ! ! D8 D(7,1,6,5) -109.9459 estimate D2E/DX2 ! ! D9 D(7,1,6,12) 0.6939 estimate D2E/DX2 ! ! D10 D(7,1,6,15) 156.9903 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -59.6347 estimate D2E/DX2 ! ! D12 D(1,2,3,9) -170.272 estimate D2E/DX2 ! ! D13 D(1,2,3,16) 33.4811 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 109.9214 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -0.7159 estimate D2E/DX2 ! ! D16 D(8,2,3,16) -156.9628 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 52.0451 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 174.9827 estimate D2E/DX2 ! ! D19 D(2,3,4,13) -70.8112 estimate D2E/DX2 ! ! D20 D(9,3,4,5) 176.8956 estimate D2E/DX2 ! ! D21 D(9,3,4,10) -60.1668 estimate D2E/DX2 ! ! D22 D(9,3,4,13) 54.0392 estimate D2E/DX2 ! ! D23 D(16,3,4,5) -69.7588 estimate D2E/DX2 ! ! D24 D(16,3,4,10) 53.1788 estimate D2E/DX2 ! ! D25 D(16,3,4,13) 167.3849 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 0.0293 estimate D2E/DX2 ! ! D27 D(3,4,5,11) 102.0143 estimate D2E/DX2 ! ! D28 D(3,4,5,14) -102.4356 estimate D2E/DX2 ! ! D29 D(10,4,5,6) -101.9999 estimate D2E/DX2 ! ! D30 D(10,4,5,11) -0.0149 estimate D2E/DX2 ! ! D31 D(10,4,5,14) 155.5352 estimate D2E/DX2 ! ! D32 D(13,4,5,6) 102.4969 estimate D2E/DX2 ! ! D33 D(13,4,5,11) -155.5181 estimate D2E/DX2 ! ! D34 D(13,4,5,14) 0.032 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -52.0928 estimate D2E/DX2 ! ! D36 D(4,5,6,12) -176.9477 estimate D2E/DX2 ! ! D37 D(4,5,6,15) 69.7127 estimate D2E/DX2 ! ! D38 D(11,5,6,1) -175.0249 estimate D2E/DX2 ! ! D39 D(11,5,6,12) 60.1203 estimate D2E/DX2 ! ! D40 D(11,5,6,15) -53.2193 estimate D2E/DX2 ! ! D41 D(14,5,6,1) 70.7659 estimate D2E/DX2 ! ! D42 D(14,5,6,12) -54.0889 estimate D2E/DX2 ! ! D43 D(14,5,6,15) -167.4286 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262105 -0.702575 -0.284971 2 6 0 1.258460 0.708520 -0.285096 3 6 0 0.376011 1.411052 0.509645 4 6 0 -1.458192 0.687537 -0.253754 5 6 0 -1.454815 -0.694227 -0.254312 6 6 0 0.383231 -1.409459 0.509745 7 1 0 1.849706 -1.218418 -1.043931 8 1 0 1.843246 1.227255 -1.044248 9 1 0 0.259757 2.481199 0.400792 10 1 0 -1.987147 1.241963 0.511291 11 1 0 -1.980783 -1.251998 0.510321 12 1 0 0.272184 -2.480144 0.400979 13 1 0 -1.296060 1.240543 -1.171103 14 1 0 -1.289481 -1.245734 -1.171956 15 1 0 0.066249 -1.040096 1.480048 16 1 0 0.061523 1.040334 1.480273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411100 0.000000 3 C 2.425696 1.379813 0.000000 4 C 3.055062 2.716914 2.114369 0.000000 5 C 2.717106 3.054588 2.892707 1.381768 0.000000 6 C 1.379738 2.425620 2.820520 2.893296 2.115124 7 H 1.089673 2.153716 3.391090 3.898619 3.437751 8 H 2.153711 1.089665 2.145027 3.437393 3.897858 9 H 3.407549 2.147147 1.081932 2.568463 3.667730 10 H 3.869483 3.384193 2.369200 1.082809 2.149036 11 H 3.383885 3.868981 3.556165 2.149118 1.082781 12 H 2.147143 3.407495 3.894098 3.668389 2.569325 13 H 3.332438 2.755654 2.376932 1.083343 2.146868 14 H 2.755423 3.331311 3.558112 2.146880 1.083312 15 H 2.158538 2.755860 2.654385 2.883523 2.332652 16 H 2.755942 2.158539 1.085566 2.332564 2.883881 6 7 8 9 10 6 C 0.000000 7 H 2.144984 0.000000 8 H 3.390987 2.445682 0.000000 9 H 3.894140 4.278122 2.483536 0.000000 10 H 3.556505 4.815976 4.134226 2.568363 0.000000 11 H 2.369252 4.133941 4.815244 4.355315 2.493969 12 H 1.081910 2.483605 4.278052 4.961358 4.355551 13 H 3.559182 3.994810 3.141896 2.535871 1.818806 14 H 2.377580 3.141915 3.993239 4.331708 3.083617 15 H 1.085539 3.095640 3.830231 3.688056 3.219117 16 H 2.654601 3.830296 3.095591 1.811261 2.275221 11 12 13 14 15 11 H 0.000000 12 H 2.568298 0.000000 13 H 3.083633 4.332937 0.000000 14 H 1.818789 2.537063 2.486286 0.000000 15 H 2.274997 1.811226 3.753106 2.985534 0.000000 16 H 3.219721 3.688227 2.985450 3.753084 2.080435 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262105 -0.702575 -0.284971 2 6 0 1.258460 0.708520 -0.285096 3 6 0 0.376011 1.411052 0.509645 4 6 0 -1.458192 0.687537 -0.253754 5 6 0 -1.454815 -0.694227 -0.254312 6 6 0 0.383231 -1.409459 0.509745 7 1 0 1.849706 -1.218418 -1.043931 8 1 0 1.843246 1.227255 -1.044248 9 1 0 0.259757 2.481199 0.400792 10 1 0 -1.987147 1.241963 0.511291 11 1 0 -1.980783 -1.251998 0.510321 12 1 0 0.272184 -2.480144 0.400979 13 1 0 -1.296060 1.240543 -1.171103 14 1 0 -1.289481 -1.245734 -1.171956 15 1 0 0.066249 -1.040096 1.480048 16 1 0 0.061523 1.040334 1.480273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992184 3.8660664 2.4555763 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.385033392503 -1.327674380172 -0.538518033164 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.378145664416 1.338909208599 -0.538754192239 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.710557699519 2.666502258982 0.963089929350 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.755583728633 1.299256429809 -0.479526263501 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.749201408144 -1.311898071083 -0.480580409430 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.724201441761 -2.663490613294 0.963277843717 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.495438042685 -2.302476068518 -1.972743653013 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.483229759688 2.319176584431 -1.973342072588 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 0.490868652583 4.688785667847 0.757386398977 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -3.755162857970 2.346969837965 0.966200607538 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -3.743136460550 -2.365932908935 0.964366949579 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 0.514352885211 -4.686793154118 0.757740911600 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -2.449197788442 2.344287077436 -2.213063696915 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.436765232274 -2.354096091000 -2.214675822279 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.125192532954 -1.965496383677 2.796885686703 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.116262097585 1.965946441524 2.797311442001 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 144.0467572101 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) = 0.112860205404 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 1.0054 ********************************************************************** 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 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -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 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.42077 -0.30430 -0.28759 -0.26954 0.18330 2 1PX -0.08936 -0.01558 0.08262 -0.14939 0.01642 3 1PY 0.06829 -0.06931 0.20491 -0.20436 -0.12107 4 1PZ 0.05898 -0.01166 -0.06469 0.17739 0.00863 5 2 C 1S 0.42076 -0.30379 0.28807 -0.26967 -0.18313 6 1PX -0.08901 -0.01611 -0.08361 -0.15040 -0.01563 7 1PY -0.06874 0.06959 0.20439 0.20352 -0.12124 8 1PZ 0.05900 -0.01156 0.06469 0.17735 -0.00878 9 3 C 1S 0.34939 -0.08886 0.47067 0.36862 -0.04145 10 1PX 0.04170 -0.11793 0.05610 -0.05871 -0.16486 11 1PY -0.09835 0.03953 0.01125 0.08480 0.02268 12 1PZ -0.05783 0.03541 -0.05758 0.12103 0.05064 13 4 C 1S 0.27707 0.50628 0.11889 -0.12789 0.40901 14 1PX 0.04609 -0.04447 0.03270 0.05720 -0.03768 15 1PY -0.06273 -0.14404 0.08540 0.08338 0.27831 16 1PZ 0.01254 -0.00514 0.01095 0.06223 -0.00311 17 5 C 1S 0.27702 0.50606 -0.11983 -0.12820 -0.40897 18 1PX 0.04577 -0.04520 -0.03294 0.05757 0.03619 19 1PY 0.06298 0.14398 0.08494 -0.08294 0.27854 20 1PZ 0.01259 -0.00504 -0.01091 0.06218 0.00326 21 6 C 1S 0.34933 -0.08974 -0.47049 0.36874 0.04122 22 1PX 0.04123 -0.11776 -0.05595 -0.05827 0.16473 23 1PY 0.09857 -0.04012 0.01100 -0.08508 0.02347 24 1PZ -0.05784 0.03555 0.05754 0.12100 -0.05075 25 7 H 1S 0.13872 -0.12375 -0.13508 -0.18302 0.11921 26 8 H 1S 0.13872 -0.12352 0.13529 -0.18308 -0.11904 27 9 H 1S 0.12147 -0.01608 0.22683 0.21649 0.00731 28 10 H 1S 0.11322 0.21076 0.07912 -0.01897 0.28969 29 11 H 1S 0.11321 0.21060 -0.07955 -0.01913 -0.28971 30 12 H 1S 0.12143 -0.01649 -0.22677 0.21655 -0.00739 31 13 H 1S 0.11894 0.19670 0.08191 -0.05933 0.27196 32 14 H 1S 0.11892 0.19655 -0.08225 -0.05953 -0.27193 33 15 H 1S 0.16154 -0.00787 -0.17523 0.23630 -0.03411 34 16 H 1S 0.16155 -0.00758 0.17526 0.23628 0.03388 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S -0.28057 0.00137 0.02504 -0.01987 -0.01986 2 1PX -0.07089 0.13100 0.20757 0.18572 0.14071 3 1PY 0.16648 -0.29692 0.03851 0.28657 -0.05491 4 1PZ 0.11734 -0.23160 -0.13237 -0.16013 -0.07119 5 2 C 1S 0.28062 0.00137 0.02507 -0.01992 -0.01969 6 1PX 0.07003 0.12946 0.20776 0.18719 0.13988 7 1PY 0.16677 0.29755 -0.03746 -0.28566 0.05557 8 1PZ -0.11746 -0.23166 -0.13231 -0.16012 -0.07049 9 3 C 1S -0.23982 0.06010 -0.00920 -0.00425 0.02888 10 1PX 0.15014 0.01464 -0.08332 -0.24107 -0.00974 11 1PY -0.11880 0.34626 0.09852 0.04764 0.04819 12 1PZ -0.25302 -0.15540 0.15887 0.30672 0.14809 13 4 C 1S 0.14382 0.01029 -0.00306 -0.02076 0.02209 14 1PX -0.03213 -0.00580 -0.20029 0.10941 0.11712 15 1PY 0.09355 0.09570 0.04400 0.19123 -0.56107 16 1PZ -0.04969 -0.13631 0.42620 -0.22190 -0.03003 17 5 C 1S -0.14382 0.01042 -0.00304 -0.02076 0.02204 18 1PX 0.03154 -0.00537 -0.20010 0.11039 0.11430 19 1PY 0.09380 -0.09569 -0.04534 -0.19050 0.56167 20 1PZ 0.04976 -0.13632 0.42613 -0.22208 -0.02981 21 6 C 1S 0.23980 0.06012 -0.00926 -0.00421 0.02868 22 1PX -0.14969 0.01640 -0.08294 -0.24089 -0.00983 23 1PY -0.11955 -0.34619 -0.09899 -0.04867 -0.04990 24 1PZ 0.25298 -0.15533 0.15872 0.30677 0.14769 25 7 H 1S -0.25958 0.24390 0.13834 0.04722 0.10248 26 8 H 1S 0.25963 0.24391 0.13832 0.04720 0.10197 27 9 H 1S -0.18741 0.26314 0.05771 0.03530 0.03331 28 10 H 1S 0.07767 -0.02127 0.28216 -0.07455 -0.25514 29 11 H 1S -0.07767 -0.02113 0.28216 -0.07454 -0.25529 30 12 H 1S 0.18744 0.26312 0.05776 0.03522 0.03449 31 13 H 1S 0.12473 0.11914 -0.24208 0.19872 -0.17013 32 14 H 1S -0.12478 0.11916 -0.24207 0.19876 -0.16997 33 15 H 1S 0.24391 -0.14806 0.10457 0.23689 0.10498 34 16 H 1S -0.24393 -0.14807 0.10467 0.23677 0.10564 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 1 1 C 1S 0.06363 0.02280 0.06569 0.04694 0.02032 2 1PX -0.14258 0.28406 0.25248 0.04114 0.14723 3 1PY 0.00357 -0.18382 -0.02548 0.38726 0.00589 4 1PZ 0.20120 0.27713 -0.20541 0.19841 -0.13744 5 2 C 1S -0.06371 0.02339 -0.06546 0.04698 -0.02027 6 1PX 0.14302 0.28529 -0.24984 0.04343 -0.14716 7 1PY 0.00454 0.18559 -0.02532 -0.38700 0.00487 8 1PZ -0.20145 0.27534 0.20792 0.19833 0.13774 9 3 C 1S -0.05069 -0.00728 0.05265 0.00572 0.01051 10 1PX -0.08869 0.31260 0.11511 0.07332 0.10598 11 1PY 0.48454 -0.04549 0.01150 0.33012 0.05737 12 1PZ -0.11740 0.22760 -0.29373 -0.03719 -0.23682 13 4 C 1S -0.02231 0.01003 0.00114 0.00355 0.00034 14 1PX 0.00046 -0.30392 0.11783 -0.16805 -0.15860 15 1PY -0.00450 0.03349 0.00236 -0.10903 0.00042 16 1PZ -0.04544 -0.18845 -0.27066 -0.04943 0.37574 17 5 C 1S 0.02238 0.01007 -0.00107 0.00362 -0.00035 18 1PX -0.00008 -0.30257 -0.12050 -0.16864 0.15848 19 1PY -0.00254 -0.03486 0.00132 0.10822 0.00153 20 1PZ 0.04553 -0.19068 0.26910 -0.04904 -0.37571 21 6 C 1S 0.05079 -0.00674 -0.05272 0.00576 -0.01050 22 1PX 0.08621 0.31313 -0.11259 0.07501 -0.10615 23 1PY 0.48485 0.04707 0.01131 -0.32972 0.05650 24 1PZ 0.11782 0.22510 0.29557 -0.03754 0.23672 25 7 H 1S -0.12676 0.05326 0.27279 -0.22261 0.16184 26 8 H 1S 0.12713 0.05558 -0.27240 -0.22238 -0.16205 27 9 H 1S 0.34740 -0.08509 0.05346 0.26970 0.06274 28 10 H 1S -0.03538 0.02589 -0.20535 -0.00894 0.28241 29 11 H 1S 0.03456 0.02410 0.20559 -0.00873 -0.28234 30 12 H 1S -0.34729 -0.08467 -0.05412 0.26972 -0.06243 31 13 H 1S 0.02414 0.09092 0.20019 -0.03121 -0.27940 32 14 H 1S -0.02485 0.09247 -0.19948 -0.03145 0.27938 33 15 H 1S 0.18685 0.09037 0.20079 -0.15865 0.18443 34 16 H 1S -0.18652 0.09213 -0.20008 -0.15836 -0.18465 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 -0.00032 0.00637 -0.00422 -0.01678 0.05368 2 1PX 0.21428 0.33702 -0.22807 -0.34427 0.30364 3 1PY -0.03515 -0.02015 0.04671 0.00852 -0.00208 4 1PZ 0.26074 0.29092 -0.20829 -0.29316 0.29855 5 2 C 1S 0.00062 0.00639 -0.00429 0.01678 -0.05368 6 1PX -0.19882 0.34628 -0.22975 0.34289 -0.30374 7 1PY -0.03536 0.02355 -0.04799 0.01006 -0.00372 8 1PZ -0.24742 0.30220 -0.20983 0.29184 -0.29857 9 3 C 1S 0.05656 -0.04578 -0.08127 -0.01846 -0.04933 10 1PX -0.46660 0.04547 0.47944 -0.02874 0.34790 11 1PY -0.16029 0.04188 0.14584 0.00680 0.09914 12 1PZ -0.26524 -0.03664 0.28362 -0.02064 0.17999 13 4 C 1S -0.02390 0.07570 0.04515 0.07029 0.05853 14 1PX 0.22844 0.47210 0.21234 0.48763 0.34847 15 1PY -0.01993 0.10157 0.04242 0.07156 0.05715 16 1PZ 0.11304 0.18333 0.09014 0.19728 0.14650 17 5 C 1S 0.02723 0.07447 0.04555 -0.06989 -0.05839 18 1PX -0.20728 0.48235 0.21583 -0.48674 -0.34846 19 1PY -0.02544 -0.09832 -0.04185 0.06897 0.05544 20 1PZ -0.10482 0.18821 0.09153 -0.19677 -0.14643 21 6 C 1S -0.05845 -0.04315 -0.08128 0.01797 0.04915 22 1PX 0.46909 0.02499 0.48010 0.03175 -0.34799 23 1PY -0.15969 -0.03467 -0.14349 0.00606 0.09724 24 1PZ 0.26365 -0.04837 0.28381 0.02246 -0.17994 25 7 H 1S -0.05386 -0.00550 -0.03355 0.01086 -0.00103 26 8 H 1S 0.05355 -0.00782 -0.03352 -0.01111 0.00101 27 9 H 1S -0.04109 0.00959 0.00712 -0.00188 -0.02127 28 10 H 1S -0.05192 0.01122 0.04867 -0.04292 0.00083 29 11 H 1S 0.05239 0.00896 0.04841 0.04317 -0.00077 30 12 H 1S 0.04150 0.00785 0.00707 0.00183 0.02128 31 13 H 1S -0.07518 0.02517 0.04289 -0.03117 -0.00192 32 14 H 1S 0.07613 0.02181 0.04260 0.03137 0.00195 33 15 H 1S -0.00880 -0.09687 0.01177 0.07276 -0.01730 34 16 H 1S 0.00441 -0.09720 0.01225 -0.07274 0.01732 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 0.14345 0.07195 -0.00631 0.02412 -0.24150 2 1PX 0.05557 -0.29651 0.00674 -0.00115 0.07160 3 1PY 0.56934 -0.06322 -0.03693 -0.01748 0.15096 4 1PZ -0.04730 0.29514 0.00629 0.00464 -0.06946 5 2 C 1S -0.14336 0.07234 0.00617 0.02409 -0.24249 6 1PX -0.05874 -0.29688 -0.00652 -0.00120 0.07300 7 1PY 0.56912 0.06132 -0.03709 0.01700 -0.15045 8 1PZ 0.04741 0.29522 -0.00637 0.00452 -0.06992 9 3 C 1S -0.03960 -0.14407 0.02932 -0.01846 0.14568 10 1PX -0.13068 -0.22047 0.00109 -0.00926 0.11065 11 1PY 0.22567 0.08868 0.00183 0.04000 -0.40383 12 1PZ 0.02713 0.31199 0.00561 -0.01835 0.07959 13 4 C 1S -0.01086 0.00309 -0.20494 -0.02608 0.01617 14 1PX -0.00029 0.01141 -0.07070 0.17183 0.00041 15 1PY 0.02359 0.00195 0.62750 -0.01717 0.01642 16 1PZ -0.00048 -0.00452 -0.02350 -0.39959 -0.04773 17 5 C 1S 0.01090 0.00311 0.20539 -0.02380 0.01628 18 1PX 0.00017 0.01143 0.06556 0.17250 0.00059 19 1PY 0.02358 -0.00178 0.62746 0.02547 -0.01602 20 1PZ 0.00050 -0.00454 0.02854 -0.39901 -0.04770 21 6 C 1S 0.03953 -0.14398 -0.02909 -0.01889 0.14512 22 1PX 0.12936 -0.22005 -0.00102 -0.00913 0.10800 23 1PY 0.22617 -0.08985 0.00203 -0.03998 0.40414 24 1PZ -0.02689 0.31174 -0.00548 -0.01826 0.08023 25 7 H 1S 0.11086 0.31076 -0.01448 -0.02087 0.16607 26 8 H 1S -0.11068 0.31073 0.01454 -0.02069 0.16616 27 9 H 1S -0.24694 0.04570 -0.02656 -0.02844 0.29806 28 10 H 1S -0.00909 0.00533 -0.16789 0.41155 0.02793 29 11 H 1S 0.00905 0.00540 0.16303 0.41329 0.02801 30 12 H 1S 0.24689 0.04544 0.02659 -0.02803 0.29832 31 13 H 1S -0.00330 -0.00748 -0.16465 -0.36676 -0.06343 32 14 H 1S 0.00327 -0.00747 0.16866 -0.36465 -0.06331 33 15 H 1S -0.07528 -0.20578 0.01943 0.03870 -0.28623 34 16 H 1S 0.07513 -0.20595 -0.01972 0.03857 -0.28593 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 0.35254 -0.34037 -0.00664 -0.07378 -0.15171 2 1PX -0.24876 -0.13155 0.05814 -0.04260 0.07930 3 1PY -0.03196 -0.05556 0.03310 0.00460 -0.28405 4 1PZ 0.17410 0.15576 -0.08036 0.07041 -0.10147 5 2 C 1S -0.35202 0.34007 -0.00587 0.07384 0.15109 6 1PX 0.24853 0.13175 0.05845 0.04253 -0.07798 7 1PY -0.03040 -0.05510 -0.03323 0.00488 -0.28488 8 1PZ -0.17372 -0.15561 -0.08065 -0.07040 0.10180 9 3 C 1S 0.21322 -0.16702 0.39970 0.00812 0.18648 10 1PX 0.23192 0.01918 -0.04620 0.01077 -0.05161 11 1PY -0.03766 0.11574 0.14287 0.01535 0.36959 12 1PZ -0.34140 -0.15144 0.14478 0.01112 -0.00806 13 4 C 1S 0.00710 -0.08908 0.09938 0.47088 0.02670 14 1PX -0.01921 0.03847 -0.02269 -0.13195 0.00507 15 1PY -0.00770 0.02388 0.06775 -0.03134 -0.04029 16 1PZ -0.00262 -0.01449 -0.01965 0.06229 -0.02910 17 5 C 1S -0.00715 0.08900 0.09909 -0.47067 -0.02686 18 1PX 0.01917 -0.03854 -0.02229 0.13195 -0.00487 19 1PY -0.00757 0.02372 -0.06812 -0.03078 -0.04022 20 1PZ 0.00289 0.01457 -0.01950 -0.06238 0.02914 21 6 C 1S -0.21357 0.16661 0.39959 -0.00849 -0.18673 22 1PX -0.23216 -0.01966 -0.04561 -0.01075 0.05012 23 1PY -0.03983 0.11590 -0.14253 0.01542 0.36993 24 1PZ 0.34130 0.15097 0.14480 -0.01122 0.00751 25 7 H 1S -0.04829 0.39997 -0.05146 0.11426 -0.10988 26 8 H 1S 0.04825 -0.39958 -0.05209 -0.11431 0.11068 27 9 H 1S -0.14892 -0.00120 -0.38469 0.00003 -0.43413 28 10 H 1S -0.00321 0.07173 -0.07822 -0.40783 0.02327 29 11 H 1S 0.00302 -0.07168 -0.07826 0.40762 -0.02319 30 12 H 1S 0.14814 0.00166 -0.38421 0.00033 0.43437 31 13 H 1S -0.00425 0.03604 -0.10366 -0.25314 -0.01873 32 14 H 1S 0.00455 -0.03594 -0.10345 0.25290 0.01895 33 15 H 1S -0.20111 -0.31389 -0.32126 -0.00293 0.02495 34 16 H 1S 0.20165 0.31442 -0.32108 0.00322 -0.02440 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S -0.29800 -0.01245 0.01770 -0.06274 2 1PX -0.06870 0.01088 0.03829 -0.19817 3 1PY 0.24356 -0.02382 -0.01459 0.05156 4 1PZ 0.12818 -0.01438 -0.02829 0.26128 5 2 C 1S -0.29838 0.01281 0.01759 0.06278 6 1PX -0.06744 -0.00975 0.03879 0.19778 7 1PY -0.24332 -0.02356 0.01545 0.05257 8 1PZ 0.12824 0.01363 -0.02908 -0.26123 9 3 C 1S 0.09227 0.00020 0.10194 0.31148 10 1PX 0.12625 -0.00528 -0.04617 -0.02319 11 1PY 0.14318 0.02424 -0.01176 -0.08964 12 1PZ -0.22860 -0.00972 0.05725 0.17355 13 4 C 1S -0.04509 -0.11217 -0.35768 -0.06458 14 1PX 0.00387 -0.16326 0.05502 -0.01037 15 1PY -0.03323 0.00120 -0.27274 -0.01606 16 1PZ 0.00744 0.45164 0.04165 -0.00113 17 5 C 1S -0.04525 0.10299 -0.36064 0.06500 18 1PX 0.00370 0.16472 0.04944 0.01039 19 1PY 0.03333 0.00936 0.27305 -0.01634 20 1PZ 0.00750 -0.45061 0.05334 0.00105 21 6 C 1S 0.09255 0.00259 0.10149 -0.31186 22 1PX 0.12705 0.00399 -0.04632 0.02386 23 1PY -0.14328 0.02449 0.01087 -0.08962 24 1PZ -0.22879 0.01113 0.05673 -0.17367 25 7 H 1S 0.39634 -0.01156 -0.05100 0.28375 26 8 H 1S 0.39641 0.01032 -0.05183 -0.28372 27 9 H 1S -0.19879 -0.02523 -0.06140 -0.10410 28 10 H 1S 0.04085 -0.26672 0.33467 0.05574 29 11 H 1S 0.04098 0.27539 0.32804 -0.05614 30 12 H 1S -0.19958 0.02346 -0.06184 0.10429 31 13 H 1S 0.04563 0.43096 0.36865 0.05651 32 14 H 1S 0.04582 -0.42161 0.37975 -0.05695 33 15 H 1S 0.17213 -0.01766 -0.12800 0.38461 34 16 H 1S 0.17186 0.01430 -0.12887 -0.38418 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.05286 1.00966 3 1PY -0.02885 -0.02688 0.99294 4 1PZ -0.03461 -0.00533 0.02304 1.05064 5 2 C 1S 0.28490 0.01533 0.48762 0.03086 1.10057 6 1PX 0.01783 0.36973 0.01623 0.24247 0.05271 7 1PY -0.48752 -0.01094 -0.64803 -0.01581 0.02913 8 1PZ 0.03093 0.24235 0.01723 0.31148 -0.03460 9 3 C 1S -0.00276 -0.00707 -0.00750 -0.01580 0.29851 10 1PX -0.00245 0.00223 -0.02569 -0.02077 0.33467 11 1PY 0.01310 0.01871 0.01551 0.00108 -0.25527 12 1PZ -0.00891 -0.01477 0.00065 -0.01487 -0.27033 13 4 C 1S -0.00624 0.03934 -0.00569 0.02949 -0.00181 14 1PX -0.01330 0.21600 -0.02260 0.17240 -0.00222 15 1PY -0.00015 0.02983 -0.00575 0.02502 -0.00069 16 1PZ -0.00548 0.08623 -0.01085 0.06736 0.00571 17 5 C 1S -0.00181 0.02101 -0.00423 0.02367 -0.00625 18 1PX -0.00221 -0.00764 -0.00052 -0.01316 -0.01329 19 1PY 0.00067 -0.02390 0.00593 -0.02099 0.00009 20 1PZ 0.00572 0.00273 -0.00784 0.00324 -0.00547 21 6 C 1S 0.29855 -0.36347 -0.23977 0.25179 -0.00277 22 1PX 0.33340 0.19797 -0.30590 0.62740 -0.00238 23 1PY 0.25694 -0.34343 -0.06815 0.12928 -0.01312 24 1PZ -0.27032 0.51628 0.18204 0.07711 -0.00891 25 7 H 1S 0.56720 0.42656 -0.37901 -0.56404 -0.01954 26 8 H 1S -0.01954 -0.00762 -0.01996 -0.01001 0.56720 27 9 H 1S 0.04892 0.00289 0.06705 0.00969 -0.01343 28 10 H 1S 0.00203 -0.00866 0.00209 -0.00719 0.00803 29 11 H 1S 0.00800 0.03163 -0.00785 0.03351 0.00204 30 12 H 1S -0.01343 0.01602 0.00256 -0.00267 0.04892 31 13 H 1S 0.00161 -0.00247 -0.00099 -0.00103 0.00072 32 14 H 1S 0.00072 0.02820 -0.00421 0.02075 0.00161 33 15 H 1S 0.00167 0.02990 0.00615 0.00067 -0.01653 34 16 H 1S -0.01652 -0.03877 -0.01718 -0.03439 0.00167 6 7 8 9 10 6 1PX 1.00945 7 1PY 0.02698 0.99323 8 1PZ -0.00514 -0.02304 1.05074 9 3 C 1S -0.36475 0.23790 0.25168 1.12398 10 1PX 0.19472 0.30735 0.62794 -0.03126 0.98511 11 1PY 0.34483 -0.06488 -0.12613 0.03041 0.00266 12 1PZ 0.51703 -0.17942 0.07685 0.03544 -0.02427 13 4 C 1S 0.02102 0.00435 0.02368 0.01376 -0.10896 14 1PX -0.00772 0.00044 -0.01327 0.13456 -0.39924 15 1PY 0.02386 0.00605 0.02093 0.01977 -0.08672 16 1PZ 0.00270 0.00785 0.00323 0.04806 -0.17364 17 5 C 1S 0.03930 0.00589 0.02947 -0.00427 -0.00869 18 1PX 0.21629 0.02381 0.17270 -0.03247 0.00856 19 1PY -0.02879 -0.00581 -0.02422 0.00084 0.02249 20 1PZ 0.08631 0.01133 0.06745 -0.01398 0.00301 21 6 C 1S -0.00711 0.00746 -0.01580 -0.03375 0.04128 22 1PX 0.00219 0.02562 -0.02080 0.04148 -0.22927 23 1PY -0.01881 0.01554 -0.00120 -0.02936 0.07158 24 1PZ -0.01477 -0.00073 -0.01490 0.01853 -0.12793 25 7 H 1S -0.00770 0.01993 -0.01000 0.03982 0.05917 26 8 H 1S 0.42451 0.38111 -0.56417 -0.01270 -0.01421 27 9 H 1S 0.01606 -0.00247 -0.00265 0.55286 -0.07476 28 10 H 1S 0.03158 0.00804 0.03353 -0.00045 -0.02488 29 11 H 1S -0.00863 -0.00214 -0.00718 0.00897 -0.03436 30 12 H 1S 0.00327 -0.06704 0.00973 0.01342 -0.01319 31 13 H 1S 0.02827 0.00437 0.02083 0.00667 -0.01391 32 14 H 1S -0.00248 0.00098 -0.00104 0.00881 -0.03333 33 15 H 1S -0.03885 0.01698 -0.03439 0.00452 -0.00081 34 16 H 1S 0.02995 -0.00599 0.00069 0.55216 -0.24592 11 12 13 14 15 11 1PY 1.08813 12 1PZ -0.04799 1.07115 13 4 C 1S -0.04856 -0.06673 1.11900 14 1PX -0.15003 -0.22182 -0.01125 1.02288 15 1PY -0.01790 -0.05043 0.05835 -0.00965 1.02271 16 1PZ -0.05837 -0.09422 -0.00604 -0.03897 -0.00828 17 5 C 1S 0.00406 -0.01254 0.30557 0.07511 -0.49417 18 1PX 0.00735 -0.01823 0.07280 0.66172 0.05494 19 1PY 0.01025 0.01451 0.49448 -0.04861 -0.64641 20 1PZ 0.00282 -0.00981 0.03050 0.22470 0.02031 21 6 C 1S 0.02955 0.01848 -0.00427 -0.03244 -0.00099 22 1PX -0.07288 -0.12801 -0.00868 0.00877 -0.02249 23 1PY 0.02695 0.04424 -0.00410 -0.00741 0.01009 24 1PZ -0.04493 -0.11512 -0.01256 -0.01812 -0.01460 25 7 H 1S -0.02654 -0.02002 0.00346 0.00329 0.00007 26 8 H 1S 0.00698 0.02011 0.00421 0.02530 0.00148 27 9 H 1S 0.80655 -0.10564 -0.00498 -0.00256 0.00106 28 10 H 1S -0.00046 -0.01252 0.55472 -0.38485 0.39738 29 11 H 1S -0.01426 -0.02080 -0.00972 -0.01903 0.01498 30 12 H 1S -0.00999 -0.00218 0.00903 -0.00537 -0.01366 31 13 H 1S -0.00275 -0.01082 0.55444 0.14323 0.39713 32 14 H 1S -0.01348 -0.01839 -0.00744 -0.01684 0.01199 33 15 H 1S -0.01641 0.00243 -0.00851 -0.05378 -0.00747 34 16 H 1S -0.30708 0.70777 0.00531 0.02224 -0.00129 16 17 18 19 20 16 1PZ 1.11573 17 5 C 1S 0.03004 1.11902 18 1PX 0.22477 -0.01099 1.02281 19 1PY -0.01986 -0.05840 0.00966 1.02280 20 1PZ 0.19352 -0.00610 -0.03905 0.00802 1.11571 21 6 C 1S -0.01398 0.01367 0.13445 -0.01907 0.04799 22 1PX 0.00307 -0.10896 -0.40020 0.08481 -0.17390 23 1PY -0.00282 0.04793 0.14805 -0.01676 0.05753 24 1PZ -0.00978 -0.06667 -0.22218 0.04938 -0.09435 25 7 H 1S 0.00160 0.00420 0.02529 -0.00136 0.00860 26 8 H 1S 0.00860 0.00346 0.00329 -0.00006 0.00160 27 9 H 1S -0.00024 0.00904 -0.00550 0.01366 -0.00215 28 10 H 1S 0.59535 -0.00970 -0.01900 -0.01504 -0.01898 29 11 H 1S -0.01894 0.55475 -0.38276 -0.39981 0.59503 30 12 H 1S -0.00214 -0.00498 -0.00257 -0.00106 -0.00026 31 13 H 1S -0.69499 -0.00745 -0.01683 -0.01206 0.00263 32 14 H 1S 0.00267 0.55446 0.14551 -0.39590 -0.69522 33 15 H 1S -0.01922 0.00532 0.02227 0.00140 0.01239 34 16 H 1S 0.01235 -0.00851 -0.05389 0.00721 -0.01926 21 22 23 24 25 21 6 C 1S 1.12397 22 1PX -0.03111 0.98527 23 1PY -0.03057 -0.00321 1.08813 24 1PZ 0.03544 -0.02449 0.04787 1.07117 25 7 H 1S -0.01270 -0.01419 -0.00705 0.02010 0.86250 26 8 H 1S 0.03982 0.05905 0.02682 -0.01999 -0.01510 27 9 H 1S 0.01343 -0.01325 0.00993 -0.00218 -0.01274 28 10 H 1S 0.00896 -0.03441 0.01408 -0.02080 0.00247 29 11 H 1S -0.00043 -0.02492 0.00033 -0.01255 0.00015 30 12 H 1S 0.55288 -0.07078 -0.80691 -0.10557 -0.01991 31 13 H 1S 0.00882 -0.03347 0.01334 -0.01845 0.00308 32 14 H 1S 0.00667 -0.01389 0.00268 -0.01079 0.00670 33 15 H 1S 0.55217 -0.24787 0.30600 0.70755 0.07759 34 16 H 1S 0.00452 -0.00091 0.01640 0.00241 0.00759 26 27 28 29 30 26 8 H 1S 0.86249 27 9 H 1S -0.01991 0.86535 28 10 H 1S 0.00014 0.00680 0.86255 29 11 H 1S 0.00247 -0.00197 -0.02605 0.86255 30 12 H 1S -0.01274 0.00219 -0.00197 0.00682 0.86533 31 13 H 1S 0.00669 0.00619 -0.01060 0.07691 -0.00233 32 14 H 1S 0.00308 -0.00232 0.07692 -0.01059 0.00619 33 15 H 1S 0.00759 0.00060 0.00585 0.00612 -0.00634 34 16 H 1S 0.07757 -0.00635 0.00609 0.00584 0.00059 31 32 33 34 31 13 H 1S 0.85614 32 14 H 1S -0.02616 0.85614 33 15 H 1S 0.00253 0.00104 0.85078 34 16 H 1S 0.00105 0.00253 0.04884 0.85080 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.00000 1.00966 3 1PY 0.00000 0.00000 0.99294 4 1PZ 0.00000 0.00000 0.00000 1.05064 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10057 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00945 7 1PY 0.00000 0.99323 8 1PZ 0.00000 0.00000 1.05074 9 3 C 1S 0.00000 0.00000 0.00000 1.12398 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98511 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.08813 12 1PZ 0.00000 1.07115 13 4 C 1S 0.00000 0.00000 1.11900 14 1PX 0.00000 0.00000 0.00000 1.02288 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02271 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11573 17 5 C 1S 0.00000 1.11902 18 1PX 0.00000 0.00000 1.02281 19 1PY 0.00000 0.00000 0.00000 1.02280 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11571 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 6 C 1S 1.12397 22 1PX 0.00000 0.98527 23 1PY 0.00000 0.00000 1.08813 24 1PZ 0.00000 0.00000 0.00000 1.07117 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 8 H 1S 0.86249 27 9 H 1S 0.00000 0.86535 28 10 H 1S 0.00000 0.00000 0.86255 29 11 H 1S 0.00000 0.00000 0.00000 0.86255 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86533 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85614 32 14 H 1S 0.00000 0.85614 33 15 H 1S 0.00000 0.00000 0.85078 34 16 H 1S 0.00000 0.00000 0.00000 0.85080 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00966 3 1PY 0.99294 4 1PZ 1.05064 5 2 C 1S 1.10057 6 1PX 1.00945 7 1PY 0.99323 8 1PZ 1.05074 9 3 C 1S 1.12398 10 1PX 0.98511 11 1PY 1.08813 12 1PZ 1.07115 13 4 C 1S 1.11900 14 1PX 1.02288 15 1PY 1.02271 16 1PZ 1.11573 17 5 C 1S 1.11902 18 1PX 1.02281 19 1PY 1.02280 20 1PZ 1.11571 21 6 C 1S 1.12397 22 1PX 0.98527 23 1PY 1.08813 24 1PZ 1.07117 25 7 H 1S 0.86250 26 8 H 1S 0.86249 27 9 H 1S 0.86535 28 10 H 1S 0.86255 29 11 H 1S 0.86255 30 12 H 1S 0.86533 31 13 H 1S 0.85614 32 14 H 1S 0.85614 33 15 H 1S 0.85078 34 16 H 1S 0.85080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153806 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153990 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268367 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280330 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.280338 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268542 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862502 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862491 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865346 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862551 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862546 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865330 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856136 0.000000 0.000000 0.000000 14 H 0.000000 0.856141 0.000000 0.000000 15 H 0.000000 0.000000 0.850782 0.000000 16 H 0.000000 0.000000 0.000000 0.850800 Mulliken charges: 1 1 C -0.153806 2 C -0.153990 3 C -0.268367 4 C -0.280330 5 C -0.280338 6 C -0.268542 7 H 0.137498 8 H 0.137509 9 H 0.134654 10 H 0.137449 11 H 0.137454 12 H 0.134670 13 H 0.143864 14 H 0.143859 15 H 0.149218 16 H 0.149200 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016307 2 C -0.016482 3 C 0.015486 4 C 0.000982 5 C 0.000974 6 C 0.015346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0009 Z= 0.1477 Tot= 0.5518 N-N= 1.440467572101D+02 E-N=-2.461434586750D+02 KE=-2.102705008289D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057661 -1.075206 2 O -0.952670 -0.971432 3 O -0.926215 -0.941258 4 O -0.805965 -0.818325 5 O -0.751849 -0.777570 6 O -0.656492 -0.680200 7 O -0.619264 -0.613090 8 O -0.588264 -0.586494 9 O -0.530480 -0.499584 10 O -0.512343 -0.489804 11 O -0.501747 -0.505151 12 O -0.462276 -0.453809 13 O -0.461053 -0.480594 14 O -0.440229 -0.447717 15 O -0.429251 -0.457703 16 O -0.327550 -0.360855 17 O -0.325334 -0.354732 18 V 0.017317 -0.260070 19 V 0.030664 -0.254563 20 V 0.098258 -0.218326 21 V 0.184946 -0.168039 22 V 0.193655 -0.188133 23 V 0.209693 -0.151708 24 V 0.210098 -0.237059 25 V 0.216291 -0.211602 26 V 0.218225 -0.178896 27 V 0.224917 -0.243698 28 V 0.229011 -0.244548 29 V 0.234951 -0.245862 30 V 0.238251 -0.189014 31 V 0.239726 -0.207084 32 V 0.244455 -0.201748 33 V 0.244614 -0.228601 34 V 0.249276 -0.209644 Total kinetic energy from orbitals=-2.102705008289D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014565 -0.000014362 -0.000001031 2 6 -0.000027817 0.000036716 0.000018818 3 6 0.000041729 -0.000011278 -0.000009399 4 6 -0.000010815 -0.000033868 -0.000013991 5 6 0.000002256 0.000024879 0.000000274 6 6 0.000001464 0.000002303 -0.000002922 7 1 0.000002000 -0.000000958 0.000001901 8 1 0.000003469 0.000001814 0.000003540 9 1 -0.000000584 -0.000002905 -0.000000397 10 1 0.000002106 0.000001099 -0.000002911 11 1 -0.000009492 0.000002768 -0.000003464 12 1 0.000001508 -0.000000181 -0.000002996 13 1 -0.000005596 -0.000000873 0.000000156 14 1 -0.000002776 -0.000003876 -0.000001608 15 1 0.000012850 -0.000001741 0.000012621 16 1 0.000004262 0.000000463 0.000001409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041729 RMS 0.000012531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040648 RMS 0.000006854 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00923 0.01461 0.02167 0.02294 0.02476 Eigenvalues --- 0.03985 0.04517 0.04745 0.05045 0.05306 Eigenvalues --- 0.05371 0.06260 0.06891 0.07032 0.07579 Eigenvalues --- 0.07951 0.08080 0.08448 0.08710 0.08853 Eigenvalues --- 0.09013 0.10098 0.11223 0.15682 0.15818 Eigenvalues --- 0.19779 0.20033 0.20972 0.34850 0.34851 Eigenvalues --- 0.35330 0.35333 0.35593 0.35597 0.35657 Eigenvalues --- 0.35660 0.35762 0.35765 0.40885 0.45190 Eigenvalues --- 0.46880 0.49030 RFO step: Lambda=-2.79660504D-08 EMin= 9.22988367D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010398 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66659 0.00001 0.00000 0.00004 0.00004 2.66663 R2 2.60733 -0.00001 0.00000 -0.00001 -0.00001 2.60732 R3 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R4 2.60747 -0.00004 0.00000 -0.00009 -0.00009 2.60738 R5 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R6 3.99558 0.00002 0.00000 0.00030 0.00030 3.99588 R7 2.04456 0.00000 0.00000 -0.00001 -0.00001 2.04455 R8 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 R9 2.61116 -0.00002 0.00000 -0.00005 -0.00005 2.61111 R10 2.04621 0.00000 0.00000 -0.00001 -0.00001 2.04621 R11 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 R12 3.99701 0.00001 0.00000 0.00014 0.00014 3.99715 R13 2.04616 0.00000 0.00000 0.00000 0.00000 2.04616 R14 2.04716 0.00000 0.00000 0.00001 0.00001 2.04717 R15 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R16 2.05137 0.00001 0.00000 0.00002 0.00002 2.05139 A1 2.10684 0.00000 0.00000 0.00003 0.00003 2.10687 A2 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 A3 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A4 2.10685 0.00000 0.00000 -0.00002 -0.00002 2.10684 A5 2.06545 0.00000 0.00000 0.00002 0.00002 2.06547 A6 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A7 1.74428 -0.00001 0.00000 -0.00004 -0.00004 1.74424 A8 2.11107 0.00000 0.00000 0.00000 0.00000 2.11108 A9 2.12515 0.00000 0.00000 -0.00001 -0.00001 2.12514 A10 1.78127 0.00000 0.00000 0.00001 0.00001 1.78128 A11 1.52544 0.00000 0.00000 0.00003 0.00003 1.52547 A12 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A13 1.91794 0.00000 0.00000 -0.00001 -0.00001 1.91794 A14 1.56426 0.00000 0.00000 -0.00004 -0.00004 1.56423 A15 1.57202 0.00000 0.00000 0.00007 0.00007 1.57209 A16 2.11006 0.00000 0.00000 0.00000 0.00000 2.11006 A17 2.10569 0.00000 0.00000 0.00001 0.00001 2.10571 A18 1.99327 0.00000 0.00000 -0.00002 -0.00002 1.99325 A19 1.91785 0.00000 0.00000 -0.00002 -0.00002 1.91783 A20 2.11023 0.00000 0.00000 -0.00002 -0.00002 2.11022 A21 2.10576 0.00000 0.00000 0.00001 0.00001 2.10576 A22 1.56363 0.00000 0.00000 0.00011 0.00011 1.56375 A23 1.57201 0.00000 0.00000 -0.00001 -0.00001 1.57200 A24 1.99333 0.00000 0.00000 -0.00002 -0.00002 1.99330 A25 1.74389 -0.00001 0.00000 -0.00003 -0.00003 1.74386 A26 2.11121 0.00000 0.00000 -0.00003 -0.00003 2.11118 A27 2.12530 0.00000 0.00000 -0.00002 -0.00002 2.12528 A28 1.78149 0.00000 0.00000 -0.00001 -0.00001 1.78147 A29 1.52486 0.00002 0.00000 0.00017 0.00017 1.52503 A30 1.97862 0.00000 0.00000 0.00001 0.00001 1.97863 D1 0.00013 0.00000 0.00000 -0.00012 -0.00012 0.00001 D2 -2.96239 0.00000 0.00000 -0.00015 -0.00015 -2.96254 D3 2.96270 0.00000 0.00000 0.00000 0.00000 2.96270 D4 0.00018 0.00000 0.00000 -0.00003 -0.00003 0.00015 D5 1.04044 0.00001 0.00000 0.00011 0.00011 1.04056 D6 2.97147 0.00000 0.00000 0.00007 0.00007 2.97154 D7 -0.58383 -0.00001 0.00000 -0.00007 -0.00007 -0.58389 D8 -1.91892 0.00000 0.00000 -0.00001 -0.00001 -1.91893 D9 0.01211 0.00000 0.00000 -0.00005 -0.00005 0.01206 D10 2.74000 -0.00001 0.00000 -0.00019 -0.00019 2.73981 D11 -1.04082 0.00000 0.00000 0.00004 0.00004 -1.04078 D12 -2.97181 0.00000 0.00000 0.00005 0.00005 -2.97175 D13 0.58435 0.00000 0.00000 0.00005 0.00005 0.58440 D14 1.91849 0.00000 0.00000 0.00007 0.00007 1.91856 D15 -0.01249 0.00000 0.00000 0.00008 0.00008 -0.01241 D16 -2.73952 0.00000 0.00000 0.00008 0.00008 -2.73944 D17 0.90836 0.00001 0.00000 0.00014 0.00014 0.90850 D18 3.05402 0.00000 0.00000 0.00013 0.00013 3.05415 D19 -1.23589 0.00000 0.00000 0.00010 0.00010 -1.23579 D20 3.08741 0.00000 0.00000 0.00014 0.00014 3.08755 D21 -1.05011 0.00000 0.00000 0.00012 0.00012 -1.04999 D22 0.94316 0.00000 0.00000 0.00010 0.00010 0.94326 D23 -1.21752 0.00000 0.00000 0.00015 0.00015 -1.21737 D24 0.92815 0.00000 0.00000 0.00013 0.00013 0.92828 D25 2.92142 0.00000 0.00000 0.00011 0.00011 2.92153 D26 0.00051 0.00000 0.00000 -0.00014 -0.00014 0.00037 D27 1.78049 0.00000 0.00000 -0.00002 -0.00002 1.78047 D28 -1.78784 0.00000 0.00000 -0.00012 -0.00012 -1.78796 D29 -1.78023 0.00000 0.00000 -0.00009 -0.00009 -1.78032 D30 -0.00026 0.00000 0.00000 0.00003 0.00003 -0.00023 D31 2.71460 0.00000 0.00000 -0.00007 -0.00007 2.71453 D32 1.78891 0.00000 0.00000 -0.00005 -0.00005 1.78886 D33 -2.71430 0.00001 0.00000 0.00007 0.00007 -2.71423 D34 0.00056 0.00000 0.00000 -0.00003 -0.00003 0.00053 D35 -0.90919 0.00000 0.00000 0.00011 0.00011 -0.90909 D36 -3.08832 0.00000 0.00000 0.00015 0.00015 -3.08817 D37 1.21672 0.00000 0.00000 0.00011 0.00011 1.21683 D38 -3.05476 0.00000 0.00000 0.00008 0.00008 -3.05468 D39 1.04930 0.00000 0.00000 0.00013 0.00013 1.04943 D40 -0.92885 0.00000 0.00000 0.00009 0.00009 -0.92876 D41 1.23510 0.00000 0.00000 0.00011 0.00011 1.23520 D42 -0.94403 0.00000 0.00000 0.00015 0.00015 -0.94388 D43 -2.92218 0.00000 0.00000 0.00011 0.00011 -2.92207 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000354 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-1.398310D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3797 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3798 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0897 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1144 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0819 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0856 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3818 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0828 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0833 -DE/DX = 0.0 ! ! R12 R(5,6) 2.1151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0828 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0833 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0819 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7128 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.3412 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1414 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7138 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.3414 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1399 -DE/DX = 0.0 ! ! A7 A(2,3,4) 99.9399 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.9556 -DE/DX = 0.0 ! ! A9 A(2,3,16) 121.7623 -DE/DX = 0.0 ! ! A10 A(4,3,9) 102.0593 -DE/DX = 0.0 ! ! A11 A(4,3,16) 87.4011 -DE/DX = 0.0 ! ! A12 A(9,3,16) 113.3662 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.8899 -DE/DX = 0.0 ! ! A14 A(3,4,10) 89.6256 -DE/DX = 0.0 ! ! A15 A(3,4,13) 90.0703 -DE/DX = 0.0 ! ! A16 A(5,4,10) 120.8975 -DE/DX = 0.0 ! ! A17 A(5,4,13) 120.6474 -DE/DX = 0.0 ! ! A18 A(10,4,13) 114.206 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.8847 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.9076 -DE/DX = 0.0 ! ! A21 A(4,5,14) 120.651 -DE/DX = 0.0 ! ! A22 A(6,5,11) 89.5895 -DE/DX = 0.0 ! ! A23 A(6,5,14) 90.0696 -DE/DX = 0.0 ! ! A24 A(11,5,14) 114.2091 -DE/DX = 0.0 ! ! A25 A(1,6,5) 99.9174 -DE/DX = 0.0 ! ! A26 A(1,6,12) 120.9635 -DE/DX = 0.0 ! ! A27 A(1,6,15) 121.7709 -DE/DX = 0.0 ! ! A28 A(5,6,12) 102.0716 -DE/DX = 0.0 ! ! A29 A(5,6,15) 87.3679 -DE/DX = 0.0 ! ! A30 A(12,6,15) 113.3667 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0075 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7325 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7505 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0104 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 59.613 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 170.2528 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) -33.4508 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -109.9459 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 0.6939 -DE/DX = 0.0 ! ! D10 D(7,1,6,15) 156.9903 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -59.6347 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -170.272 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 33.4811 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 109.9214 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -0.7159 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) -156.9628 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 52.0451 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 174.9827 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -70.8112 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 176.8956 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -60.1668 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 54.0392 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -69.7588 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) 53.1788 -DE/DX = 0.0 ! ! D25 D(16,3,4,13) 167.3849 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 0.0293 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 102.0143 -DE/DX = 0.0 ! ! D28 D(3,4,5,14) -102.4356 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) -101.9999 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) -0.0149 -DE/DX = 0.0 ! ! D31 D(10,4,5,14) 155.5352 -DE/DX = 0.0 ! ! D32 D(13,4,5,6) 102.4969 -DE/DX = 0.0 ! ! D33 D(13,4,5,11) -155.5181 -DE/DX = 0.0 ! ! D34 D(13,4,5,14) 0.032 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -52.0928 -DE/DX = 0.0 ! ! D36 D(4,5,6,12) -176.9477 -DE/DX = 0.0 ! ! D37 D(4,5,6,15) 69.7127 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) -175.0249 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) 60.1203 -DE/DX = 0.0 ! ! D40 D(11,5,6,15) -53.2193 -DE/DX = 0.0 ! ! D41 D(14,5,6,1) 70.7659 -DE/DX = 0.0 ! ! D42 D(14,5,6,12) -54.0889 -DE/DX = 0.0 ! ! D43 D(14,5,6,15) -167.4286 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262105 -0.702575 -0.284971 2 6 0 1.258460 0.708520 -0.285096 3 6 0 0.376011 1.411052 0.509645 4 6 0 -1.458192 0.687537 -0.253754 5 6 0 -1.454815 -0.694227 -0.254312 6 6 0 0.383231 -1.409459 0.509745 7 1 0 1.849706 -1.218418 -1.043931 8 1 0 1.843246 1.227255 -1.044248 9 1 0 0.259757 2.481199 0.400792 10 1 0 -1.987147 1.241963 0.511291 11 1 0 -1.980783 -1.251998 0.510321 12 1 0 0.272184 -2.480144 0.400979 13 1 0 -1.296060 1.240543 -1.171103 14 1 0 -1.289481 -1.245734 -1.171956 15 1 0 0.066249 -1.040096 1.480048 16 1 0 0.061523 1.040334 1.480273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411100 0.000000 3 C 2.425696 1.379813 0.000000 4 C 3.055062 2.716914 2.114369 0.000000 5 C 2.717106 3.054588 2.892707 1.381768 0.000000 6 C 1.379738 2.425620 2.820520 2.893296 2.115124 7 H 1.089673 2.153716 3.391090 3.898619 3.437751 8 H 2.153711 1.089665 2.145027 3.437393 3.897858 9 H 3.407549 2.147147 1.081932 2.568463 3.667730 10 H 3.869483 3.384193 2.369200 1.082809 2.149036 11 H 3.383885 3.868981 3.556165 2.149118 1.082781 12 H 2.147143 3.407495 3.894098 3.668389 2.569325 13 H 3.332438 2.755654 2.376932 1.083343 2.146868 14 H 2.755423 3.331311 3.558112 2.146880 1.083312 15 H 2.158538 2.755860 2.654385 2.883523 2.332652 16 H 2.755942 2.158539 1.085566 2.332564 2.883881 6 7 8 9 10 6 C 0.000000 7 H 2.144984 0.000000 8 H 3.390987 2.445682 0.000000 9 H 3.894140 4.278122 2.483536 0.000000 10 H 3.556505 4.815976 4.134226 2.568363 0.000000 11 H 2.369252 4.133941 4.815244 4.355315 2.493969 12 H 1.081910 2.483605 4.278052 4.961358 4.355551 13 H 3.559182 3.994810 3.141896 2.535871 1.818806 14 H 2.377580 3.141915 3.993239 4.331708 3.083617 15 H 1.085539 3.095640 3.830231 3.688056 3.219117 16 H 2.654601 3.830296 3.095591 1.811261 2.275221 11 12 13 14 15 11 H 0.000000 12 H 2.568298 0.000000 13 H 3.083633 4.332937 0.000000 14 H 1.818789 2.537063 2.486286 0.000000 15 H 2.274997 1.811226 3.753106 2.985534 0.000000 16 H 3.219721 3.688227 2.985450 3.753084 2.080435 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262105 -0.702575 -0.284971 2 6 0 1.258460 0.708520 -0.285096 3 6 0 0.376011 1.411052 0.509645 4 6 0 -1.458192 0.687537 -0.253754 5 6 0 -1.454815 -0.694227 -0.254312 6 6 0 0.383231 -1.409459 0.509745 7 1 0 1.849706 -1.218418 -1.043931 8 1 0 1.843246 1.227255 -1.044248 9 1 0 0.259757 2.481199 0.400792 10 1 0 -1.987147 1.241963 0.511291 11 1 0 -1.980783 -1.251998 0.510321 12 1 0 0.272184 -2.480144 0.400979 13 1 0 -1.296060 1.240543 -1.171103 14 1 0 -1.289481 -1.245734 -1.171956 15 1 0 0.066249 -1.040096 1.480048 16 1 0 0.061523 1.040334 1.480273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992184 3.8660664 2.4555763 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C6H10|AMS1015|07-Feb-2018 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,1.26210531,-0.70257503,-0.28497147 |C,1.25846049,0.70852023,-0.28509644|C,0.37601095,1.41105222,0.5096452 4|C,-1.4581921,0.6875369,-0.25375437|C,-1.45481473,-0.69422655,-0.2543 122|C,0.38323089,-1.40945853,0.50974468|H,1.84970614,-1.21841787,-1.04 393098|H,1.84324581,1.22725538,-1.04424765|H,0.25975652,2.48119851,0.4 0079162|H,-1.98714659,1.24196296,0.51129134|H,-1.98078251,-1.25199776, 0.51032101|H,0.27218381,-2.48014412,0.40097922|H,-1.29605964,1.2405433 ,-1.17110287|H,-1.28948063,-1.24573399,-1.17195597|H,0.06624903,-1.040 09589,1.48004816|H,0.06152326,1.04033405,1.48027346||Version=EM64W-G09 RevD.01|State=1-A|HF=0.1128602|RMSD=2.265e-009|RMSF=1.253e-005|Dipole= -0.2091871,-0.0003392,0.0580991|PG=C01 [X(C6H10)]||@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 12:55:26 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 1\Min_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.26210531,-0.70257503,-0.28497147 C,0,1.25846049,0.70852023,-0.28509644 C,0,0.37601095,1.41105222,0.50964524 C,0,-1.4581921,0.6875369,-0.25375437 C,0,-1.45481473,-0.69422655,-0.2543122 C,0,0.38323089,-1.40945853,0.50974468 H,0,1.84970614,-1.21841787,-1.04393098 H,0,1.84324581,1.22725538,-1.04424765 H,0,0.25975652,2.48119851,0.40079162 H,0,-1.98714659,1.24196296,0.51129134 H,0,-1.98078251,-1.25199776,0.51032101 H,0,0.27218381,-2.48014412,0.40097922 H,0,-1.29605964,1.2405433,-1.17110287 H,0,-1.28948063,-1.24573399,-1.17195597 H,0,0.06624903,-1.04009589,1.48004816 H,0,0.06152326,1.04033405,1.48027346 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3797 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3798 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1144 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0819 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0856 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3818 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0828 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0833 calculate D2E/DX2 analytically ! ! R12 R(5,6) 2.1151 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.0855 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7128 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.3412 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1414 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7138 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.3414 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1399 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 99.9399 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.9556 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 121.7623 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 102.0593 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 87.4011 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 113.3662 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.8899 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 89.6256 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 90.0703 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 120.8975 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 120.6474 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 114.206 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.8847 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 120.9076 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 120.651 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 89.5895 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 90.0696 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 114.2091 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 99.9174 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.9635 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 121.7709 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 102.0716 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 87.3679 calculate D2E/DX2 analytically ! ! A30 A(12,6,15) 113.3667 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0075 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7325 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7505 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0104 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 59.613 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 170.2528 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) -33.4508 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -109.9459 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.6939 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,15) 156.9903 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -59.6347 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -170.272 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 33.4811 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 109.9214 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.7159 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -156.9628 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 52.0451 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 174.9827 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -70.8112 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 176.8956 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -60.1668 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,13) 54.0392 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -69.7588 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) 53.1788 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,13) 167.3849 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 0.0293 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) 102.0143 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,14) -102.4356 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) -101.9999 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) -0.0149 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,14) 155.5352 calculate D2E/DX2 analytically ! ! D32 D(13,4,5,6) 102.4969 calculate D2E/DX2 analytically ! ! D33 D(13,4,5,11) -155.5181 calculate D2E/DX2 analytically ! ! D34 D(13,4,5,14) 0.032 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -52.0928 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,12) -176.9477 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,15) 69.7127 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) -175.0249 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,12) 60.1203 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,15) -53.2193 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,1) 70.7659 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,12) -54.0889 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,15) -167.4286 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262105 -0.702575 -0.284971 2 6 0 1.258460 0.708520 -0.285096 3 6 0 0.376011 1.411052 0.509645 4 6 0 -1.458192 0.687537 -0.253754 5 6 0 -1.454815 -0.694227 -0.254312 6 6 0 0.383231 -1.409459 0.509745 7 1 0 1.849706 -1.218418 -1.043931 8 1 0 1.843246 1.227255 -1.044248 9 1 0 0.259757 2.481199 0.400792 10 1 0 -1.987147 1.241963 0.511291 11 1 0 -1.980783 -1.251998 0.510321 12 1 0 0.272184 -2.480144 0.400979 13 1 0 -1.296060 1.240543 -1.171103 14 1 0 -1.289481 -1.245734 -1.171956 15 1 0 0.066249 -1.040096 1.480048 16 1 0 0.061523 1.040334 1.480273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411100 0.000000 3 C 2.425696 1.379813 0.000000 4 C 3.055062 2.716914 2.114369 0.000000 5 C 2.717106 3.054588 2.892707 1.381768 0.000000 6 C 1.379738 2.425620 2.820520 2.893296 2.115124 7 H 1.089673 2.153716 3.391090 3.898619 3.437751 8 H 2.153711 1.089665 2.145027 3.437393 3.897858 9 H 3.407549 2.147147 1.081932 2.568463 3.667730 10 H 3.869483 3.384193 2.369200 1.082809 2.149036 11 H 3.383885 3.868981 3.556165 2.149118 1.082781 12 H 2.147143 3.407495 3.894098 3.668389 2.569325 13 H 3.332438 2.755654 2.376932 1.083343 2.146868 14 H 2.755423 3.331311 3.558112 2.146880 1.083312 15 H 2.158538 2.755860 2.654385 2.883523 2.332652 16 H 2.755942 2.158539 1.085566 2.332564 2.883881 6 7 8 9 10 6 C 0.000000 7 H 2.144984 0.000000 8 H 3.390987 2.445682 0.000000 9 H 3.894140 4.278122 2.483536 0.000000 10 H 3.556505 4.815976 4.134226 2.568363 0.000000 11 H 2.369252 4.133941 4.815244 4.355315 2.493969 12 H 1.081910 2.483605 4.278052 4.961358 4.355551 13 H 3.559182 3.994810 3.141896 2.535871 1.818806 14 H 2.377580 3.141915 3.993239 4.331708 3.083617 15 H 1.085539 3.095640 3.830231 3.688056 3.219117 16 H 2.654601 3.830296 3.095591 1.811261 2.275221 11 12 13 14 15 11 H 0.000000 12 H 2.568298 0.000000 13 H 3.083633 4.332937 0.000000 14 H 1.818789 2.537063 2.486286 0.000000 15 H 2.274997 1.811226 3.753106 2.985534 0.000000 16 H 3.219721 3.688227 2.985450 3.753084 2.080435 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262105 -0.702575 -0.284971 2 6 0 1.258460 0.708520 -0.285096 3 6 0 0.376011 1.411052 0.509645 4 6 0 -1.458192 0.687537 -0.253754 5 6 0 -1.454815 -0.694227 -0.254312 6 6 0 0.383231 -1.409459 0.509745 7 1 0 1.849706 -1.218418 -1.043931 8 1 0 1.843246 1.227255 -1.044248 9 1 0 0.259757 2.481199 0.400792 10 1 0 -1.987147 1.241963 0.511291 11 1 0 -1.980783 -1.251998 0.510321 12 1 0 0.272184 -2.480144 0.400979 13 1 0 -1.296060 1.240543 -1.171103 14 1 0 -1.289481 -1.245734 -1.171956 15 1 0 0.066249 -1.040096 1.480048 16 1 0 0.061523 1.040334 1.480273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992184 3.8660664 2.4555763 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.385033392503 -1.327674380172 -0.538518033164 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.378145664416 1.338909208599 -0.538754192239 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.710557699519 2.666502258982 0.963089929350 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.755583728633 1.299256429809 -0.479526263501 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.749201408144 -1.311898071083 -0.480580409430 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.724201441761 -2.663490613294 0.963277843717 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.495438042685 -2.302476068518 -1.972743653013 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.483229759688 2.319176584431 -1.973342072588 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 0.490868652583 4.688785667847 0.757386398977 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -3.755162857970 2.346969837965 0.966200607538 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -3.743136460550 -2.365932908935 0.964366949579 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 0.514352885211 -4.686793154118 0.757740911600 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -2.449197788442 2.344287077436 -2.213063696915 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.436765232274 -2.354096091000 -2.214675822279 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.125192532954 -1.965496383677 2.796885686703 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.116262097585 1.965946441524 2.797311442001 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 144.0467572101 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\ams1015\3rd Year Comp Labs\Exercise 1\Min_TS.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) = 0.112860205403 A.U. after 2 cycles NFock= 1 Conv=0.22D-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=3.91D+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=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-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=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.61D-07 Max=2.23D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=5.59D-08 Max=7.23D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.51D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=1.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -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 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.42077 -0.30430 -0.28759 -0.26954 0.18330 2 1PX -0.08936 -0.01558 0.08262 -0.14939 0.01642 3 1PY 0.06829 -0.06931 0.20491 -0.20436 -0.12107 4 1PZ 0.05898 -0.01166 -0.06469 0.17739 0.00863 5 2 C 1S 0.42076 -0.30379 0.28807 -0.26967 -0.18313 6 1PX -0.08901 -0.01611 -0.08361 -0.15040 -0.01563 7 1PY -0.06874 0.06959 0.20439 0.20352 -0.12124 8 1PZ 0.05900 -0.01156 0.06469 0.17735 -0.00878 9 3 C 1S 0.34939 -0.08886 0.47067 0.36862 -0.04145 10 1PX 0.04170 -0.11793 0.05610 -0.05871 -0.16486 11 1PY -0.09835 0.03953 0.01125 0.08480 0.02268 12 1PZ -0.05783 0.03541 -0.05758 0.12103 0.05064 13 4 C 1S 0.27707 0.50628 0.11889 -0.12789 0.40901 14 1PX 0.04609 -0.04447 0.03270 0.05720 -0.03768 15 1PY -0.06273 -0.14404 0.08540 0.08338 0.27831 16 1PZ 0.01254 -0.00514 0.01095 0.06223 -0.00311 17 5 C 1S 0.27702 0.50606 -0.11983 -0.12820 -0.40897 18 1PX 0.04577 -0.04520 -0.03294 0.05757 0.03619 19 1PY 0.06298 0.14398 0.08494 -0.08294 0.27854 20 1PZ 0.01259 -0.00504 -0.01091 0.06218 0.00326 21 6 C 1S 0.34933 -0.08974 -0.47049 0.36874 0.04122 22 1PX 0.04123 -0.11776 -0.05595 -0.05827 0.16473 23 1PY 0.09857 -0.04012 0.01100 -0.08508 0.02347 24 1PZ -0.05784 0.03555 0.05754 0.12100 -0.05075 25 7 H 1S 0.13872 -0.12375 -0.13508 -0.18302 0.11921 26 8 H 1S 0.13872 -0.12352 0.13529 -0.18308 -0.11904 27 9 H 1S 0.12147 -0.01608 0.22683 0.21649 0.00731 28 10 H 1S 0.11322 0.21076 0.07912 -0.01897 0.28969 29 11 H 1S 0.11321 0.21060 -0.07955 -0.01913 -0.28971 30 12 H 1S 0.12143 -0.01649 -0.22677 0.21655 -0.00739 31 13 H 1S 0.11894 0.19670 0.08191 -0.05933 0.27196 32 14 H 1S 0.11892 0.19655 -0.08225 -0.05953 -0.27193 33 15 H 1S 0.16154 -0.00787 -0.17523 0.23630 -0.03411 34 16 H 1S 0.16155 -0.00758 0.17526 0.23628 0.03388 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S -0.28057 0.00137 0.02504 -0.01987 -0.01986 2 1PX -0.07089 0.13100 0.20757 0.18572 0.14071 3 1PY 0.16648 -0.29692 0.03851 0.28657 -0.05491 4 1PZ 0.11734 -0.23160 -0.13237 -0.16013 -0.07119 5 2 C 1S 0.28062 0.00137 0.02507 -0.01992 -0.01969 6 1PX 0.07003 0.12946 0.20776 0.18719 0.13988 7 1PY 0.16677 0.29755 -0.03746 -0.28566 0.05557 8 1PZ -0.11746 -0.23166 -0.13231 -0.16012 -0.07049 9 3 C 1S -0.23982 0.06010 -0.00920 -0.00425 0.02888 10 1PX 0.15014 0.01464 -0.08332 -0.24107 -0.00974 11 1PY -0.11880 0.34626 0.09852 0.04764 0.04819 12 1PZ -0.25302 -0.15540 0.15887 0.30672 0.14809 13 4 C 1S 0.14382 0.01029 -0.00306 -0.02076 0.02209 14 1PX -0.03213 -0.00580 -0.20029 0.10941 0.11712 15 1PY 0.09355 0.09570 0.04400 0.19123 -0.56107 16 1PZ -0.04969 -0.13631 0.42620 -0.22190 -0.03003 17 5 C 1S -0.14382 0.01042 -0.00304 -0.02076 0.02204 18 1PX 0.03154 -0.00537 -0.20010 0.11039 0.11430 19 1PY 0.09380 -0.09569 -0.04534 -0.19050 0.56167 20 1PZ 0.04976 -0.13632 0.42613 -0.22208 -0.02981 21 6 C 1S 0.23980 0.06012 -0.00926 -0.00421 0.02868 22 1PX -0.14969 0.01640 -0.08294 -0.24089 -0.00983 23 1PY -0.11955 -0.34619 -0.09899 -0.04867 -0.04990 24 1PZ 0.25298 -0.15533 0.15872 0.30677 0.14769 25 7 H 1S -0.25958 0.24390 0.13834 0.04722 0.10248 26 8 H 1S 0.25963 0.24391 0.13832 0.04720 0.10197 27 9 H 1S -0.18741 0.26314 0.05771 0.03530 0.03331 28 10 H 1S 0.07767 -0.02127 0.28216 -0.07455 -0.25514 29 11 H 1S -0.07767 -0.02113 0.28216 -0.07454 -0.25529 30 12 H 1S 0.18744 0.26312 0.05776 0.03522 0.03449 31 13 H 1S 0.12473 0.11914 -0.24208 0.19872 -0.17013 32 14 H 1S -0.12478 0.11916 -0.24207 0.19876 -0.16997 33 15 H 1S 0.24391 -0.14806 0.10457 0.23689 0.10498 34 16 H 1S -0.24393 -0.14807 0.10467 0.23677 0.10564 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 1 1 C 1S 0.06363 0.02280 0.06569 0.04694 0.02032 2 1PX -0.14258 0.28406 0.25248 0.04114 0.14723 3 1PY 0.00357 -0.18382 -0.02548 0.38726 0.00589 4 1PZ 0.20120 0.27713 -0.20541 0.19841 -0.13744 5 2 C 1S -0.06371 0.02339 -0.06546 0.04698 -0.02027 6 1PX 0.14302 0.28529 -0.24984 0.04343 -0.14716 7 1PY 0.00454 0.18559 -0.02532 -0.38700 0.00487 8 1PZ -0.20145 0.27534 0.20792 0.19833 0.13774 9 3 C 1S -0.05069 -0.00728 0.05265 0.00572 0.01051 10 1PX -0.08869 0.31260 0.11511 0.07332 0.10598 11 1PY 0.48454 -0.04549 0.01150 0.33012 0.05737 12 1PZ -0.11740 0.22760 -0.29373 -0.03719 -0.23682 13 4 C 1S -0.02231 0.01003 0.00114 0.00355 0.00034 14 1PX 0.00046 -0.30392 0.11783 -0.16805 -0.15860 15 1PY -0.00450 0.03349 0.00236 -0.10903 0.00042 16 1PZ -0.04544 -0.18845 -0.27066 -0.04943 0.37574 17 5 C 1S 0.02238 0.01007 -0.00107 0.00362 -0.00035 18 1PX -0.00008 -0.30257 -0.12050 -0.16864 0.15848 19 1PY -0.00254 -0.03486 0.00132 0.10822 0.00153 20 1PZ 0.04553 -0.19068 0.26910 -0.04904 -0.37571 21 6 C 1S 0.05079 -0.00674 -0.05272 0.00576 -0.01050 22 1PX 0.08621 0.31313 -0.11259 0.07501 -0.10615 23 1PY 0.48485 0.04707 0.01131 -0.32972 0.05650 24 1PZ 0.11782 0.22510 0.29557 -0.03754 0.23672 25 7 H 1S -0.12676 0.05326 0.27279 -0.22261 0.16184 26 8 H 1S 0.12713 0.05558 -0.27240 -0.22238 -0.16205 27 9 H 1S 0.34740 -0.08509 0.05346 0.26970 0.06274 28 10 H 1S -0.03538 0.02589 -0.20535 -0.00894 0.28241 29 11 H 1S 0.03456 0.02410 0.20559 -0.00873 -0.28234 30 12 H 1S -0.34729 -0.08467 -0.05412 0.26972 -0.06243 31 13 H 1S 0.02414 0.09092 0.20019 -0.03121 -0.27940 32 14 H 1S -0.02485 0.09247 -0.19948 -0.03145 0.27938 33 15 H 1S 0.18685 0.09037 0.20079 -0.15865 0.18443 34 16 H 1S -0.18652 0.09213 -0.20008 -0.15836 -0.18465 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 -0.00032 0.00637 -0.00422 -0.01678 0.05368 2 1PX 0.21428 0.33702 -0.22807 -0.34427 0.30364 3 1PY -0.03515 -0.02015 0.04671 0.00852 -0.00208 4 1PZ 0.26074 0.29092 -0.20829 -0.29316 0.29855 5 2 C 1S 0.00062 0.00639 -0.00429 0.01678 -0.05368 6 1PX -0.19882 0.34628 -0.22975 0.34289 -0.30374 7 1PY -0.03536 0.02355 -0.04799 0.01006 -0.00372 8 1PZ -0.24742 0.30220 -0.20983 0.29184 -0.29857 9 3 C 1S 0.05656 -0.04578 -0.08127 -0.01846 -0.04933 10 1PX -0.46660 0.04547 0.47944 -0.02874 0.34790 11 1PY -0.16029 0.04188 0.14584 0.00680 0.09914 12 1PZ -0.26524 -0.03664 0.28362 -0.02064 0.17999 13 4 C 1S -0.02390 0.07570 0.04515 0.07029 0.05853 14 1PX 0.22844 0.47210 0.21234 0.48763 0.34847 15 1PY -0.01993 0.10157 0.04242 0.07156 0.05715 16 1PZ 0.11304 0.18333 0.09014 0.19728 0.14650 17 5 C 1S 0.02723 0.07447 0.04555 -0.06989 -0.05839 18 1PX -0.20728 0.48235 0.21583 -0.48674 -0.34846 19 1PY -0.02544 -0.09832 -0.04185 0.06897 0.05544 20 1PZ -0.10482 0.18821 0.09153 -0.19677 -0.14643 21 6 C 1S -0.05845 -0.04315 -0.08128 0.01797 0.04915 22 1PX 0.46909 0.02499 0.48010 0.03175 -0.34799 23 1PY -0.15969 -0.03467 -0.14349 0.00606 0.09724 24 1PZ 0.26365 -0.04837 0.28381 0.02246 -0.17994 25 7 H 1S -0.05386 -0.00550 -0.03355 0.01086 -0.00103 26 8 H 1S 0.05355 -0.00782 -0.03352 -0.01111 0.00101 27 9 H 1S -0.04109 0.00959 0.00712 -0.00188 -0.02127 28 10 H 1S -0.05192 0.01122 0.04867 -0.04292 0.00083 29 11 H 1S 0.05239 0.00896 0.04841 0.04317 -0.00077 30 12 H 1S 0.04150 0.00785 0.00707 0.00183 0.02128 31 13 H 1S -0.07518 0.02517 0.04289 -0.03117 -0.00192 32 14 H 1S 0.07613 0.02181 0.04260 0.03137 0.00195 33 15 H 1S -0.00880 -0.09687 0.01177 0.07276 -0.01730 34 16 H 1S 0.00441 -0.09720 0.01225 -0.07274 0.01732 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 0.14345 0.07195 -0.00631 0.02412 -0.24150 2 1PX 0.05557 -0.29651 0.00674 -0.00115 0.07160 3 1PY 0.56934 -0.06322 -0.03693 -0.01748 0.15096 4 1PZ -0.04730 0.29514 0.00629 0.00464 -0.06946 5 2 C 1S -0.14336 0.07234 0.00617 0.02409 -0.24249 6 1PX -0.05874 -0.29688 -0.00652 -0.00120 0.07300 7 1PY 0.56912 0.06132 -0.03709 0.01700 -0.15045 8 1PZ 0.04741 0.29522 -0.00637 0.00452 -0.06992 9 3 C 1S -0.03960 -0.14407 0.02932 -0.01846 0.14568 10 1PX -0.13068 -0.22047 0.00109 -0.00926 0.11065 11 1PY 0.22567 0.08868 0.00183 0.04000 -0.40383 12 1PZ 0.02713 0.31199 0.00561 -0.01835 0.07959 13 4 C 1S -0.01086 0.00309 -0.20494 -0.02608 0.01617 14 1PX -0.00029 0.01141 -0.07070 0.17183 0.00041 15 1PY 0.02359 0.00195 0.62750 -0.01717 0.01642 16 1PZ -0.00048 -0.00452 -0.02350 -0.39959 -0.04773 17 5 C 1S 0.01090 0.00311 0.20539 -0.02380 0.01628 18 1PX 0.00017 0.01143 0.06556 0.17250 0.00059 19 1PY 0.02358 -0.00178 0.62746 0.02547 -0.01602 20 1PZ 0.00050 -0.00454 0.02854 -0.39901 -0.04770 21 6 C 1S 0.03953 -0.14398 -0.02909 -0.01889 0.14512 22 1PX 0.12936 -0.22005 -0.00102 -0.00913 0.10800 23 1PY 0.22617 -0.08985 0.00203 -0.03998 0.40414 24 1PZ -0.02689 0.31174 -0.00548 -0.01826 0.08023 25 7 H 1S 0.11086 0.31076 -0.01448 -0.02087 0.16607 26 8 H 1S -0.11068 0.31073 0.01454 -0.02069 0.16616 27 9 H 1S -0.24694 0.04570 -0.02656 -0.02844 0.29806 28 10 H 1S -0.00909 0.00533 -0.16789 0.41155 0.02793 29 11 H 1S 0.00905 0.00540 0.16303 0.41329 0.02801 30 12 H 1S 0.24689 0.04544 0.02659 -0.02803 0.29832 31 13 H 1S -0.00330 -0.00748 -0.16465 -0.36676 -0.06343 32 14 H 1S 0.00327 -0.00747 0.16866 -0.36465 -0.06331 33 15 H 1S -0.07528 -0.20578 0.01943 0.03870 -0.28623 34 16 H 1S 0.07513 -0.20595 -0.01972 0.03857 -0.28593 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 0.35254 -0.34037 -0.00664 -0.07378 -0.15171 2 1PX -0.24876 -0.13155 0.05814 -0.04260 0.07930 3 1PY -0.03196 -0.05556 0.03310 0.00460 -0.28405 4 1PZ 0.17410 0.15576 -0.08036 0.07041 -0.10147 5 2 C 1S -0.35202 0.34007 -0.00587 0.07384 0.15109 6 1PX 0.24853 0.13175 0.05845 0.04253 -0.07798 7 1PY -0.03040 -0.05510 -0.03323 0.00488 -0.28488 8 1PZ -0.17372 -0.15561 -0.08065 -0.07040 0.10180 9 3 C 1S 0.21322 -0.16702 0.39970 0.00812 0.18648 10 1PX 0.23192 0.01918 -0.04620 0.01077 -0.05161 11 1PY -0.03766 0.11574 0.14287 0.01535 0.36959 12 1PZ -0.34140 -0.15144 0.14478 0.01112 -0.00806 13 4 C 1S 0.00710 -0.08908 0.09938 0.47088 0.02670 14 1PX -0.01921 0.03847 -0.02269 -0.13195 0.00507 15 1PY -0.00770 0.02388 0.06775 -0.03134 -0.04029 16 1PZ -0.00262 -0.01449 -0.01965 0.06229 -0.02910 17 5 C 1S -0.00715 0.08900 0.09909 -0.47067 -0.02687 18 1PX 0.01917 -0.03854 -0.02229 0.13195 -0.00487 19 1PY -0.00757 0.02372 -0.06812 -0.03078 -0.04022 20 1PZ 0.00289 0.01457 -0.01950 -0.06238 0.02914 21 6 C 1S -0.21357 0.16661 0.39959 -0.00849 -0.18673 22 1PX -0.23216 -0.01966 -0.04561 -0.01075 0.05012 23 1PY -0.03983 0.11590 -0.14253 0.01542 0.36993 24 1PZ 0.34130 0.15097 0.14480 -0.01122 0.00751 25 7 H 1S -0.04829 0.39997 -0.05146 0.11426 -0.10988 26 8 H 1S 0.04825 -0.39958 -0.05209 -0.11431 0.11068 27 9 H 1S -0.14892 -0.00120 -0.38469 0.00003 -0.43413 28 10 H 1S -0.00321 0.07173 -0.07822 -0.40783 0.02327 29 11 H 1S 0.00302 -0.07168 -0.07826 0.40762 -0.02319 30 12 H 1S 0.14814 0.00166 -0.38421 0.00033 0.43437 31 13 H 1S -0.00425 0.03604 -0.10366 -0.25314 -0.01873 32 14 H 1S 0.00455 -0.03594 -0.10345 0.25290 0.01895 33 15 H 1S -0.20111 -0.31389 -0.32126 -0.00293 0.02495 34 16 H 1S 0.20165 0.31442 -0.32108 0.00322 -0.02440 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S -0.29800 -0.01245 0.01770 -0.06274 2 1PX -0.06870 0.01088 0.03829 -0.19817 3 1PY 0.24356 -0.02382 -0.01459 0.05156 4 1PZ 0.12818 -0.01438 -0.02829 0.26128 5 2 C 1S -0.29838 0.01281 0.01759 0.06278 6 1PX -0.06744 -0.00975 0.03879 0.19778 7 1PY -0.24332 -0.02356 0.01545 0.05257 8 1PZ 0.12824 0.01363 -0.02908 -0.26123 9 3 C 1S 0.09227 0.00020 0.10194 0.31148 10 1PX 0.12625 -0.00528 -0.04617 -0.02319 11 1PY 0.14318 0.02424 -0.01176 -0.08964 12 1PZ -0.22860 -0.00972 0.05725 0.17355 13 4 C 1S -0.04509 -0.11217 -0.35768 -0.06458 14 1PX 0.00387 -0.16326 0.05502 -0.01037 15 1PY -0.03323 0.00120 -0.27274 -0.01606 16 1PZ 0.00744 0.45164 0.04165 -0.00113 17 5 C 1S -0.04525 0.10299 -0.36063 0.06500 18 1PX 0.00370 0.16472 0.04944 0.01039 19 1PY 0.03333 0.00936 0.27305 -0.01634 20 1PZ 0.00750 -0.45061 0.05334 0.00105 21 6 C 1S 0.09255 0.00259 0.10149 -0.31186 22 1PX 0.12705 0.00399 -0.04632 0.02386 23 1PY -0.14328 0.02449 0.01087 -0.08962 24 1PZ -0.22879 0.01113 0.05673 -0.17367 25 7 H 1S 0.39634 -0.01156 -0.05100 0.28375 26 8 H 1S 0.39641 0.01032 -0.05183 -0.28372 27 9 H 1S -0.19879 -0.02523 -0.06140 -0.10410 28 10 H 1S 0.04085 -0.26672 0.33467 0.05574 29 11 H 1S 0.04098 0.27539 0.32804 -0.05614 30 12 H 1S -0.19958 0.02346 -0.06184 0.10429 31 13 H 1S 0.04563 0.43096 0.36865 0.05651 32 14 H 1S 0.04582 -0.42161 0.37975 -0.05695 33 15 H 1S 0.17213 -0.01766 -0.12800 0.38461 34 16 H 1S 0.17186 0.01430 -0.12887 -0.38418 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.05286 1.00966 3 1PY -0.02885 -0.02688 0.99294 4 1PZ -0.03461 -0.00533 0.02304 1.05064 5 2 C 1S 0.28490 0.01533 0.48762 0.03086 1.10057 6 1PX 0.01783 0.36973 0.01623 0.24247 0.05271 7 1PY -0.48752 -0.01094 -0.64803 -0.01581 0.02913 8 1PZ 0.03093 0.24235 0.01723 0.31148 -0.03460 9 3 C 1S -0.00276 -0.00707 -0.00750 -0.01580 0.29851 10 1PX -0.00245 0.00223 -0.02569 -0.02077 0.33467 11 1PY 0.01310 0.01871 0.01551 0.00108 -0.25527 12 1PZ -0.00891 -0.01477 0.00065 -0.01487 -0.27033 13 4 C 1S -0.00624 0.03934 -0.00569 0.02949 -0.00181 14 1PX -0.01330 0.21600 -0.02260 0.17240 -0.00222 15 1PY -0.00015 0.02983 -0.00575 0.02502 -0.00069 16 1PZ -0.00548 0.08623 -0.01085 0.06736 0.00571 17 5 C 1S -0.00181 0.02101 -0.00423 0.02367 -0.00625 18 1PX -0.00221 -0.00764 -0.00052 -0.01316 -0.01329 19 1PY 0.00067 -0.02390 0.00593 -0.02099 0.00009 20 1PZ 0.00572 0.00273 -0.00784 0.00324 -0.00547 21 6 C 1S 0.29855 -0.36347 -0.23977 0.25179 -0.00277 22 1PX 0.33340 0.19797 -0.30590 0.62740 -0.00238 23 1PY 0.25694 -0.34343 -0.06815 0.12928 -0.01312 24 1PZ -0.27032 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0.00323 0.04806 -0.17364 17 5 C 1S 0.03930 0.00589 0.02947 -0.00427 -0.00869 18 1PX 0.21629 0.02381 0.17270 -0.03247 0.00856 19 1PY -0.02879 -0.00581 -0.02422 0.00084 0.02249 20 1PZ 0.08631 0.01133 0.06745 -0.01398 0.00301 21 6 C 1S -0.00711 0.00746 -0.01580 -0.03375 0.04128 22 1PX 0.00219 0.02562 -0.02080 0.04148 -0.22927 23 1PY -0.01881 0.01554 -0.00120 -0.02936 0.07158 24 1PZ -0.01477 -0.00073 -0.01490 0.01853 -0.12793 25 7 H 1S -0.00770 0.01993 -0.01000 0.03982 0.05917 26 8 H 1S 0.42451 0.38111 -0.56417 -0.01270 -0.01421 27 9 H 1S 0.01606 -0.00247 -0.00265 0.55286 -0.07476 28 10 H 1S 0.03158 0.00804 0.03353 -0.00045 -0.02488 29 11 H 1S -0.00863 -0.00214 -0.00718 0.00897 -0.03436 30 12 H 1S 0.00327 -0.06704 0.00973 0.01342 -0.01319 31 13 H 1S 0.02827 0.00437 0.02083 0.00667 -0.01391 32 14 H 1S -0.00248 0.00098 -0.00104 0.00881 -0.03333 33 15 H 1S -0.03885 0.01698 -0.03439 0.00452 -0.00081 34 16 H 1S 0.02995 -0.00599 0.00069 0.55216 -0.24592 11 12 13 14 15 11 1PY 1.08813 12 1PZ -0.04799 1.07115 13 4 C 1S -0.04856 -0.06673 1.11900 14 1PX -0.15003 -0.22182 -0.01125 1.02288 15 1PY -0.01790 -0.05043 0.05835 -0.00965 1.02271 16 1PZ -0.05837 -0.09422 -0.00604 -0.03897 -0.00828 17 5 C 1S 0.00406 -0.01254 0.30557 0.07511 -0.49417 18 1PX 0.00735 -0.01823 0.07280 0.66172 0.05494 19 1PY 0.01025 0.01451 0.49448 -0.04861 -0.64641 20 1PZ 0.00282 -0.00981 0.03050 0.22470 0.02031 21 6 C 1S 0.02955 0.01848 -0.00427 -0.03244 -0.00099 22 1PX -0.07288 -0.12801 -0.00868 0.00877 -0.02249 23 1PY 0.02695 0.04424 -0.00410 -0.00741 0.01009 24 1PZ -0.04493 -0.11512 -0.01256 -0.01812 -0.01460 25 7 H 1S -0.02654 -0.02002 0.00346 0.00329 0.00007 26 8 H 1S 0.00698 0.02011 0.00421 0.02530 0.00148 27 9 H 1S 0.80655 -0.10564 -0.00498 -0.00256 0.00106 28 10 H 1S -0.00046 -0.01252 0.55472 -0.38485 0.39738 29 11 H 1S -0.01426 -0.02080 -0.00972 -0.01903 0.01498 30 12 H 1S -0.00999 -0.00218 0.00903 -0.00537 -0.01366 31 13 H 1S -0.00275 -0.01082 0.55444 0.14323 0.39713 32 14 H 1S -0.01348 -0.01839 -0.00744 -0.01684 0.01199 33 15 H 1S -0.01641 0.00243 -0.00851 -0.05378 -0.00747 34 16 H 1S -0.30708 0.70777 0.00531 0.02224 -0.00129 16 17 18 19 20 16 1PZ 1.11573 17 5 C 1S 0.03004 1.11902 18 1PX 0.22477 -0.01099 1.02281 19 1PY -0.01986 -0.05840 0.00966 1.02280 20 1PZ 0.19352 -0.00610 -0.03905 0.00802 1.11571 21 6 C 1S -0.01398 0.01367 0.13445 -0.01907 0.04799 22 1PX 0.00307 -0.10896 -0.40020 0.08481 -0.17390 23 1PY -0.00282 0.04793 0.14805 -0.01676 0.05753 24 1PZ -0.00978 -0.06667 -0.22218 0.04938 -0.09435 25 7 H 1S 0.00160 0.00420 0.02529 -0.00136 0.00860 26 8 H 1S 0.00860 0.00346 0.00329 -0.00006 0.00160 27 9 H 1S -0.00024 0.00904 -0.00550 0.01366 -0.00215 28 10 H 1S 0.59535 -0.00970 -0.01900 -0.01504 -0.01898 29 11 H 1S -0.01894 0.55475 -0.38276 -0.39981 0.59503 30 12 H 1S -0.00214 -0.00498 -0.00257 -0.00106 -0.00026 31 13 H 1S -0.69499 -0.00745 -0.01683 -0.01206 0.00263 32 14 H 1S 0.00267 0.55446 0.14551 -0.39590 -0.69522 33 15 H 1S -0.01922 0.00532 0.02227 0.00140 0.01239 34 16 H 1S 0.01235 -0.00851 -0.05389 0.00721 -0.01926 21 22 23 24 25 21 6 C 1S 1.12397 22 1PX -0.03111 0.98527 23 1PY -0.03057 -0.00321 1.08813 24 1PZ 0.03544 -0.02449 0.04787 1.07117 25 7 H 1S -0.01270 -0.01419 -0.00705 0.02010 0.86250 26 8 H 1S 0.03982 0.05905 0.02682 -0.01999 -0.01510 27 9 H 1S 0.01343 -0.01325 0.00993 -0.00218 -0.01274 28 10 H 1S 0.00896 -0.03441 0.01408 -0.02080 0.00247 29 11 H 1S -0.00043 -0.02492 0.00033 -0.01255 0.00015 30 12 H 1S 0.55288 -0.07078 -0.80691 -0.10557 -0.01991 31 13 H 1S 0.00882 -0.03347 0.01334 -0.01845 0.00308 32 14 H 1S 0.00667 -0.01389 0.00268 -0.01079 0.00670 33 15 H 1S 0.55217 -0.24787 0.30600 0.70755 0.07759 34 16 H 1S 0.00452 -0.00091 0.01640 0.00241 0.00759 26 27 28 29 30 26 8 H 1S 0.86249 27 9 H 1S -0.01991 0.86535 28 10 H 1S 0.00014 0.00680 0.86255 29 11 H 1S 0.00247 -0.00197 -0.02605 0.86255 30 12 H 1S -0.01274 0.00219 -0.00197 0.00682 0.86533 31 13 H 1S 0.00669 0.00619 -0.01060 0.07691 -0.00233 32 14 H 1S 0.00308 -0.00232 0.07692 -0.01059 0.00619 33 15 H 1S 0.00759 0.00060 0.00585 0.00612 -0.00634 34 16 H 1S 0.07757 -0.00635 0.00609 0.00584 0.00059 31 32 33 34 31 13 H 1S 0.85614 32 14 H 1S -0.02616 0.85614 33 15 H 1S 0.00253 0.00104 0.85078 34 16 H 1S 0.00105 0.00253 0.04884 0.85080 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.00000 1.00966 3 1PY 0.00000 0.00000 0.99294 4 1PZ 0.00000 0.00000 0.00000 1.05064 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10057 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00945 7 1PY 0.00000 0.99323 8 1PZ 0.00000 0.00000 1.05074 9 3 C 1S 0.00000 0.00000 0.00000 1.12398 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98511 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.08813 12 1PZ 0.00000 1.07115 13 4 C 1S 0.00000 0.00000 1.11900 14 1PX 0.00000 0.00000 0.00000 1.02288 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02271 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11573 17 5 C 1S 0.00000 1.11902 18 1PX 0.00000 0.00000 1.02281 19 1PY 0.00000 0.00000 0.00000 1.02280 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11571 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 6 C 1S 1.12397 22 1PX 0.00000 0.98527 23 1PY 0.00000 0.00000 1.08813 24 1PZ 0.00000 0.00000 0.00000 1.07117 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 8 H 1S 0.86249 27 9 H 1S 0.00000 0.86535 28 10 H 1S 0.00000 0.00000 0.86255 29 11 H 1S 0.00000 0.00000 0.00000 0.86255 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86533 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85614 32 14 H 1S 0.00000 0.85614 33 15 H 1S 0.00000 0.00000 0.85078 34 16 H 1S 0.00000 0.00000 0.00000 0.85080 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00966 3 1PY 0.99294 4 1PZ 1.05064 5 2 C 1S 1.10057 6 1PX 1.00945 7 1PY 0.99323 8 1PZ 1.05074 9 3 C 1S 1.12398 10 1PX 0.98511 11 1PY 1.08813 12 1PZ 1.07115 13 4 C 1S 1.11900 14 1PX 1.02288 15 1PY 1.02271 16 1PZ 1.11573 17 5 C 1S 1.11902 18 1PX 1.02281 19 1PY 1.02280 20 1PZ 1.11571 21 6 C 1S 1.12397 22 1PX 0.98527 23 1PY 1.08813 24 1PZ 1.07117 25 7 H 1S 0.86250 26 8 H 1S 0.86249 27 9 H 1S 0.86535 28 10 H 1S 0.86255 29 11 H 1S 0.86255 30 12 H 1S 0.86533 31 13 H 1S 0.85614 32 14 H 1S 0.85614 33 15 H 1S 0.85078 34 16 H 1S 0.85080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153806 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153990 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268367 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280330 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.280338 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268542 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862502 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862491 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865346 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862551 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862546 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865330 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856136 0.000000 0.000000 0.000000 14 H 0.000000 0.856141 0.000000 0.000000 15 H 0.000000 0.000000 0.850782 0.000000 16 H 0.000000 0.000000 0.000000 0.850800 Mulliken charges: 1 1 C -0.153806 2 C -0.153990 3 C -0.268367 4 C -0.280330 5 C -0.280338 6 C -0.268542 7 H 0.137498 8 H 0.137509 9 H 0.134654 10 H 0.137449 11 H 0.137454 12 H 0.134670 13 H 0.143864 14 H 0.143859 15 H 0.149218 16 H 0.149200 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016307 2 C -0.016482 3 C 0.015486 4 C 0.000982 5 C 0.000974 6 C 0.015346 APT charges: 1 1 C -0.194092 2 C -0.194625 3 C -0.219579 4 C -0.303813 5 C -0.303711 6 C -0.219972 7 H 0.154255 8 H 0.154300 9 H 0.154942 10 H 0.150703 11 H 0.150702 12 H 0.154933 13 H 0.135731 14 H 0.135692 15 H 0.122247 16 H 0.122212 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.039838 2 C -0.040325 3 C 0.057576 4 C -0.017379 5 C -0.017317 6 C 0.057207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0009 Z= 0.1477 Tot= 0.5518 N-N= 1.440467572101D+02 E-N=-2.461434586732D+02 KE=-2.102705008317D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057661 -1.075206 2 O -0.952670 -0.971432 3 O -0.926215 -0.941258 4 O -0.805965 -0.818325 5 O -0.751849 -0.777570 6 O -0.656492 -0.680200 7 O -0.619264 -0.613090 8 O -0.588264 -0.586494 9 O -0.530480 -0.499584 10 O -0.512343 -0.489804 11 O -0.501747 -0.505151 12 O -0.462276 -0.453809 13 O -0.461053 -0.480594 14 O -0.440229 -0.447717 15 O -0.429251 -0.457703 16 O -0.327550 -0.360855 17 O -0.325334 -0.354732 18 V 0.017317 -0.260070 19 V 0.030664 -0.254563 20 V 0.098258 -0.218326 21 V 0.184946 -0.168039 22 V 0.193655 -0.188133 23 V 0.209693 -0.151708 24 V 0.210098 -0.237059 25 V 0.216291 -0.211602 26 V 0.218225 -0.178896 27 V 0.224917 -0.243698 28 V 0.229011 -0.244548 29 V 0.234951 -0.245862 30 V 0.238251 -0.189014 31 V 0.239726 -0.207084 32 V 0.244455 -0.201748 33 V 0.244614 -0.228601 34 V 0.249276 -0.209644 Total kinetic energy from orbitals=-2.102705008317D+01 Exact polarizability: 62.761 -0.013 67.156 -6.717 -0.020 33.557 Approx polarizability: 52.479 -0.017 60.150 -7.645 -0.020 24.970 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 --- -948.5682 -3.1210 -1.1815 -0.1343 -0.0060 2.4085 Low frequencies --- 4.8729 145.0920 200.5393 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5141645 4.9014648 3.6315815 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 -- -948.5682 145.0920 200.5393 Red. masses -- 6.8313 2.0455 4.7251 Frc consts -- 3.6215 0.0254 0.1120 IR Inten -- 15.7323 0.5779 2.1964 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 -0.04 -0.01 -0.02 0.05 -0.12 0.08 -0.06 2 6 0.03 -0.11 -0.04 0.01 -0.02 -0.05 0.12 0.08 0.06 3 6 -0.33 -0.09 -0.09 0.07 0.05 -0.05 0.24 0.15 0.10 4 6 0.31 0.14 0.12 -0.07 -0.04 0.16 -0.01 -0.21 -0.09 5 6 0.31 -0.14 0.12 0.07 -0.04 -0.16 0.02 -0.21 0.09 6 6 -0.33 0.09 -0.09 -0.07 0.05 0.05 -0.24 0.14 -0.10 7 1 0.10 -0.05 0.13 0.00 -0.08 0.10 -0.22 0.04 -0.12 8 1 0.10 0.05 0.13 0.00 -0.08 -0.10 0.22 0.04 0.12 9 1 -0.10 -0.06 -0.07 0.06 0.04 -0.14 0.26 0.14 0.10 10 1 -0.19 -0.05 -0.08 -0.02 -0.28 0.37 0.09 -0.09 -0.12 11 1 -0.19 0.05 -0.08 0.02 -0.28 -0.37 -0.09 -0.09 0.12 12 1 -0.10 0.06 -0.07 -0.06 0.04 0.14 -0.26 0.14 -0.10 13 1 -0.19 -0.05 -0.08 -0.20 0.21 0.30 0.17 -0.30 -0.09 14 1 -0.19 0.05 -0.08 0.20 0.21 -0.29 -0.17 -0.30 0.09 15 1 0.25 -0.07 0.17 -0.10 0.12 0.02 -0.03 0.10 -0.01 16 1 0.25 0.07 0.17 0.10 0.12 -0.02 0.03 0.10 0.01 4 5 6 A A A Frequencies -- 272.3268 355.0684 406.8731 Red. masses -- 2.6565 2.7483 2.0297 Frc consts -- 0.1161 0.2041 0.1980 IR Inten -- 0.4119 0.6349 1.2541 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 0.03 0.12 2 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 0.03 -0.12 3 6 -0.03 0.07 -0.16 0.02 0.22 -0.01 0.05 0.01 0.06 4 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 -0.03 0.02 5 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 -0.03 -0.02 6 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 -0.05 0.01 -0.06 7 1 0.33 0.04 0.21 -0.19 0.10 -0.10 0.39 -0.01 0.36 8 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 -0.39 -0.01 -0.36 9 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 -0.06 0.00 0.09 10 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 0.17 0.03 0.01 11 1 -0.03 0.01 0.13 0.09 0.01 -0.01 -0.17 0.03 -0.01 12 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 0.06 0.00 -0.09 13 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 0.18 -0.06 0.01 14 1 -0.20 0.00 0.06 0.09 0.01 -0.01 -0.18 -0.06 -0.01 15 1 -0.12 -0.22 -0.14 0.02 -0.47 0.07 -0.28 -0.02 -0.13 16 1 -0.13 0.22 -0.14 0.02 0.47 0.07 0.28 -0.02 0.13 7 8 9 A A A Frequencies -- 467.4927 592.4176 661.9977 Red. masses -- 3.6314 2.3565 1.0869 Frc consts -- 0.4676 0.4873 0.2806 IR Inten -- 3.5596 3.2312 5.9897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 2 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 3 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 4 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 5 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 6 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 7 1 -0.25 0.07 -0.22 -0.22 0.04 0.08 -0.03 0.00 -0.01 8 1 0.25 0.07 0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 9 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 10 1 0.30 -0.06 0.14 0.00 0.00 0.01 0.41 -0.07 0.29 11 1 -0.29 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 12 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 13 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.07 -0.08 14 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.08 -0.08 15 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 16 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 10 11 12 A A A Frequencies -- 712.9446 796.7918 863.1618 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7817 0.0024 9.0555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 0.07 -0.02 0.03 0.01 0.00 0.00 2 6 -0.05 0.01 -0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 3 6 -0.01 0.04 -0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 4 6 0.03 0.00 0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 5 6 0.03 0.00 0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.03 6 6 0.00 -0.04 -0.02 0.02 0.03 0.03 0.00 0.00 0.00 7 1 0.28 -0.02 0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 8 1 0.28 0.03 0.24 0.05 -0.01 0.06 -0.03 0.00 -0.03 9 1 0.32 0.10 0.31 0.40 0.11 0.33 0.00 0.00 0.00 10 1 0.04 -0.01 0.04 0.06 -0.02 0.04 -0.21 -0.42 0.16 11 1 0.04 0.01 0.04 -0.06 -0.02 -0.04 -0.22 0.42 0.16 12 1 0.32 -0.10 0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 13 1 -0.01 0.02 0.02 0.03 0.02 0.03 0.04 0.42 0.26 14 1 -0.01 -0.02 0.02 -0.03 0.02 -0.03 0.05 -0.42 0.26 15 1 -0.29 0.16 -0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 16 1 -0.29 -0.16 -0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 13 14 15 A A A Frequencies -- 898.0010 924.2192 927.0506 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8812 26.7904 0.8783 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.04 0.04 0.02 0.04 0.01 0.00 -0.01 2 6 0.01 0.04 0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 3 6 -0.03 0.01 -0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 4 6 0.05 -0.04 0.03 0.00 0.01 0.01 0.01 0.00 -0.05 5 6 0.05 0.04 0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 6 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 7 1 -0.20 0.06 -0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 8 1 -0.20 -0.06 -0.19 -0.33 -0.02 -0.27 0.00 0.02 0.03 9 1 -0.32 -0.02 0.06 0.45 0.03 0.03 -0.01 0.00 0.02 10 1 0.21 0.03 0.10 -0.07 0.02 -0.05 0.45 0.03 0.25 11 1 0.21 -0.03 0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 12 1 -0.32 0.02 0.06 0.45 -0.02 0.03 0.01 0.00 -0.02 13 1 0.24 -0.01 0.07 -0.10 -0.02 -0.03 -0.46 -0.02 -0.13 14 1 0.24 0.01 0.07 -0.09 0.02 -0.03 0.46 -0.02 0.13 15 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 16 1 -0.27 -0.26 -0.21 -0.27 0.11 -0.05 0.05 -0.01 0.02 16 17 18 A A A Frequencies -- 954.6916 973.5432 1035.6133 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4553 2.0755 0.7629 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 2 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 3 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 4 6 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 5 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 6 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 7 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 0.03 0.07 0.00 8 1 -0.10 -0.11 -0.17 -0.48 -0.04 -0.42 -0.03 0.07 0.00 9 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.19 -0.08 -0.27 10 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 0.05 0.16 11 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 0.05 -0.16 12 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.19 -0.07 0.27 13 1 -0.20 -0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 0.10 14 1 -0.21 0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 15 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.02 0.12 16 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 19 20 21 A A A Frequencies -- 1047.8402 1092.2762 1092.7004 Red. masses -- 1.4826 1.2191 1.3246 Frc consts -- 0.9591 0.8569 0.9318 IR Inten -- 10.1517 105.6922 7.8117 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.07 0.00 -0.01 -0.03 0.01 -0.02 0.00 2 6 -0.01 -0.06 0.07 0.01 0.02 -0.02 -0.01 -0.01 -0.01 3 6 -0.01 0.10 -0.04 0.04 0.01 0.04 0.07 0.04 0.05 4 6 -0.03 0.00 -0.01 0.02 0.01 0.02 0.09 0.01 0.02 5 6 0.03 0.00 0.01 0.06 -0.01 0.03 -0.07 0.01 -0.01 6 6 0.01 0.10 0.04 0.07 -0.02 0.05 -0.05 0.03 -0.02 7 1 0.04 -0.20 0.06 0.00 -0.04 0.00 0.00 -0.09 0.04 8 1 -0.04 -0.20 -0.06 0.00 0.07 0.01 0.00 -0.06 -0.03 9 1 -0.39 0.05 0.28 -0.18 -0.03 -0.13 -0.37 -0.04 -0.13 10 1 0.13 0.02 0.08 -0.24 -0.05 -0.12 -0.33 -0.11 -0.17 11 1 -0.13 0.01 -0.08 -0.36 0.09 -0.18 0.18 -0.07 0.09 12 1 0.39 0.05 -0.28 -0.32 0.04 -0.17 0.25 -0.02 0.06 13 1 0.20 0.04 0.05 -0.28 -0.08 -0.09 -0.42 -0.03 -0.09 14 1 -0.20 0.04 -0.05 -0.43 0.08 -0.12 0.25 0.01 0.04 15 1 -0.15 -0.31 0.10 -0.39 0.08 -0.14 0.24 -0.12 0.12 16 1 0.15 -0.31 -0.10 -0.25 -0.02 -0.08 -0.39 -0.15 -0.17 22 23 24 A A A Frequencies -- 1132.4248 1176.4501 1247.8489 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3243 3.2343 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 3 6 0.01 0.00 0.00 0.04 -0.04 -0.02 0.05 0.00 -0.05 4 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 5 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 6 6 -0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 7 1 0.01 -0.01 0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 8 1 -0.01 -0.01 -0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 9 1 -0.03 0.00 -0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 10 1 0.14 0.46 -0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 11 1 -0.14 0.46 0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 12 1 0.03 0.00 0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 13 1 -0.03 -0.44 -0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 14 1 0.03 -0.44 0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 15 1 0.07 -0.04 0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 16 1 -0.07 -0.04 -0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 25 26 27 A A A Frequencies -- 1298.0768 1306.1328 1324.1640 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1906 0.3230 23.8757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.04 -0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 5 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 6 6 0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 7 1 -0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 8 1 -0.19 0.29 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 9 1 0.16 -0.01 -0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 10 1 -0.03 0.00 -0.02 0.08 0.43 -0.23 -0.07 -0.39 0.28 11 1 -0.03 0.00 -0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.29 12 1 0.16 0.02 -0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 13 1 -0.02 0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 14 1 -0.02 -0.01 0.00 -0.11 -0.44 0.22 -0.15 -0.41 0.26 15 1 0.19 0.42 -0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 16 1 0.19 -0.42 -0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 28 29 30 A A A Frequencies -- 1328.2316 1388.7045 1443.9711 Red. masses -- 1.1035 2.1698 3.9007 Frc consts -- 1.1470 2.4654 4.7920 IR Inten -- 9.6778 15.5380 1.3765 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.03 0.07 -0.12 -0.06 0.05 0.21 -0.04 2 6 -0.02 0.03 0.03 0.07 0.12 -0.07 0.05 -0.21 -0.04 3 6 -0.03 0.02 0.03 -0.10 0.07 0.12 0.03 0.08 0.06 4 6 0.00 0.00 0.00 -0.02 0.04 -0.01 -0.07 0.25 -0.03 5 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.07 -0.26 -0.03 6 6 0.03 0.02 -0.03 -0.10 -0.07 0.12 0.03 -0.08 0.06 7 1 -0.05 -0.17 0.05 0.15 0.18 -0.18 -0.09 -0.03 -0.01 8 1 0.06 -0.17 -0.05 0.15 -0.18 -0.18 -0.09 0.03 -0.01 9 1 0.26 0.01 -0.42 0.25 0.06 -0.41 -0.24 0.02 0.05 10 1 0.00 0.00 -0.01 0.05 -0.02 0.08 0.14 -0.04 0.31 11 1 0.00 0.00 0.01 0.05 0.02 0.08 0.14 0.04 0.31 12 1 -0.26 0.00 0.42 0.25 -0.06 -0.41 -0.24 -0.02 0.05 13 1 0.00 0.02 0.01 0.08 -0.03 -0.02 0.30 -0.05 -0.12 14 1 0.00 0.02 -0.01 0.08 0.03 -0.02 0.30 0.06 -0.12 15 1 -0.15 -0.44 0.09 0.01 0.32 -0.01 -0.25 0.08 -0.09 16 1 0.15 -0.44 -0.09 0.01 -0.32 -0.01 -0.25 -0.08 -0.09 31 32 33 A A A Frequencies -- 1605.8733 1609.6875 2704.6817 Red. masses -- 8.9507 7.0483 1.0872 Frc consts -- 13.5997 10.7601 4.6859 IR Inten -- 1.6012 0.1676 0.7442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.34 0.12 0.25 0.21 -0.24 0.00 0.00 0.00 2 6 -0.15 0.35 0.13 -0.25 0.20 0.23 0.00 0.00 0.00 3 6 0.12 -0.15 -0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 4 6 0.01 0.39 0.01 0.01 0.00 0.01 0.02 0.00 -0.05 5 6 0.01 -0.39 0.00 -0.01 0.02 -0.01 -0.02 0.00 0.05 6 6 0.11 0.14 -0.12 -0.20 -0.19 0.21 0.00 -0.01 -0.01 7 1 0.01 -0.03 0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 8 1 0.01 0.02 0.07 0.08 -0.37 -0.01 -0.02 -0.02 0.03 9 1 0.05 -0.10 -0.04 -0.02 -0.16 0.09 -0.01 0.09 0.00 10 1 -0.11 -0.01 0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 11 1 -0.11 0.00 0.18 0.06 -0.03 0.01 0.24 0.27 -0.33 12 1 0.05 0.09 -0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 13 1 0.08 0.00 -0.19 0.00 -0.02 -0.01 -0.06 -0.26 0.39 14 1 0.08 0.00 -0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 15 1 0.11 -0.13 -0.01 -0.09 0.16 0.09 -0.05 0.05 0.13 16 1 0.12 0.14 -0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 34 35 36 A A A Frequencies -- 2708.7099 2711.7495 2735.8070 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4347 10.0229 86.9659 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.04 0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 5 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 0.06 6 6 -0.01 0.04 0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 7 1 -0.09 0.08 0.11 0.11 -0.10 -0.14 -0.02 0.02 0.02 8 1 -0.09 -0.08 0.11 -0.11 -0.10 0.13 -0.02 -0.02 0.02 9 1 -0.05 0.36 -0.01 -0.05 0.36 -0.01 -0.01 0.06 0.00 10 1 -0.03 0.03 0.04 0.06 -0.07 -0.09 0.24 -0.29 -0.34 11 1 -0.03 -0.04 0.04 -0.06 -0.07 0.09 0.24 0.29 -0.34 12 1 -0.05 -0.35 -0.01 0.05 0.37 0.01 -0.01 -0.06 0.00 13 1 0.00 -0.01 0.02 0.01 0.07 -0.10 0.06 0.27 -0.39 14 1 0.00 0.02 0.02 -0.02 0.07 0.10 0.06 -0.27 -0.39 15 1 0.18 -0.16 -0.52 -0.17 0.16 0.49 0.01 -0.01 -0.03 16 1 0.18 0.17 -0.53 0.16 0.16 -0.48 0.01 0.01 -0.03 37 38 39 A A A Frequencies -- 2752.0788 2758.4311 2762.5910 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.9020 90.7369 28.1576 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 2 6 -0.03 -0.03 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 3 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 4 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 5 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 6 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 7 1 -0.37 0.32 0.47 -0.16 0.14 0.20 0.01 -0.01 -0.01 8 1 0.37 0.32 -0.47 -0.16 -0.14 0.20 -0.02 -0.02 0.03 9 1 -0.02 0.16 -0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 10 1 -0.01 0.01 0.02 -0.19 0.20 0.28 0.11 -0.11 -0.16 11 1 0.01 0.01 -0.02 -0.19 -0.20 0.28 -0.11 -0.12 0.16 12 1 0.02 0.16 0.01 0.03 0.28 0.03 0.06 0.50 0.05 13 1 0.01 0.02 -0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 14 1 -0.01 0.02 0.04 0.07 -0.21 -0.35 0.04 -0.13 -0.21 15 1 -0.04 0.03 0.11 0.02 -0.03 -0.07 0.10 -0.13 -0.32 16 1 0.04 0.03 -0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 40 41 42 A A A Frequencies -- 2763.7509 2771.6698 2774.1332 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0785 24.7974 140.9326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 4 6 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 5 6 0.00 0.01 0.01 0.01 0.02 0.00 0.01 0.04 0.00 6 6 -0.01 0.00 0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 7 1 0.34 -0.29 -0.42 0.04 -0.03 -0.05 -0.04 0.03 0.05 8 1 0.33 0.29 -0.42 0.04 0.03 -0.04 0.04 0.03 -0.05 9 1 0.01 -0.09 0.01 -0.06 0.51 -0.05 0.03 -0.25 0.03 10 1 -0.07 0.07 0.10 -0.13 0.13 0.18 0.21 -0.22 -0.31 11 1 -0.07 -0.08 0.11 -0.12 -0.12 0.18 -0.21 -0.22 0.31 12 1 0.01 0.10 0.02 -0.06 -0.51 -0.05 -0.03 -0.26 -0.03 13 1 0.03 0.10 -0.16 0.04 0.12 -0.20 -0.07 -0.22 0.37 14 1 0.03 -0.10 -0.17 0.04 -0.11 -0.19 0.07 -0.22 -0.37 15 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 -0.06 0.07 0.19 16 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 0.06 0.07 -0.18 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 410.24133 466.81588 734.95627 X 0.99964 -0.00104 -0.02686 Y 0.00104 1.00000 -0.00007 Z 0.02686 0.00004 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39922 3.86607 2.45558 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.7 (Joules/Mol) 81.09362 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.75 288.53 391.82 510.86 585.40 (Kelvin) 672.62 852.36 952.47 1025.77 1146.40 1241.90 1292.02 1329.74 1333.82 1373.59 1400.71 1490.01 1507.61 1571.54 1572.15 1629.30 1692.65 1795.37 1867.64 1879.23 1905.17 1911.03 1998.03 2077.55 2310.49 2315.98 3891.43 3897.22 3901.60 3936.21 3959.62 3968.76 3974.75 3976.42 3987.81 3991.35 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 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.933 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 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 0.129023D-45 -45.889334 -105.664097 Total V=0 0.356967D+14 13.552628 31.206080 Vib (Bot) 0.328699D-58 -58.483201 -134.662548 Vib (Bot) 1 0.139947D+01 0.145963 0.336093 Vib (Bot) 2 0.994090D+00 -0.002574 -0.005927 Vib (Bot) 3 0.708823D+00 -0.149462 -0.344149 Vib (Bot) 4 0.517899D+00 -0.285755 -0.657974 Vib (Bot) 5 0.435849D+00 -0.360664 -0.830460 Vib (Bot) 6 0.361567D+00 -0.441811 -1.017307 Vib (Bot) 7 0.254015D+00 -0.595140 -1.370361 Vib (V=0) 0.909413D+01 0.958761 2.207629 Vib (V=0) 1 0.198611D+01 0.298003 0.686177 Vib (V=0) 2 0.161275D+01 0.207567 0.477942 Vib (V=0) 3 0.136743D+01 0.135904 0.312931 Vib (V=0) 4 0.121987D+01 0.086315 0.198748 Vib (V=0) 5 0.116330D+01 0.065691 0.151259 Vib (V=0) 6 0.111703D+01 0.048066 0.110677 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134298D+06 5.128070 11.807817 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014565 -0.000014362 -0.000001031 2 6 -0.000027817 0.000036716 0.000018818 3 6 0.000041729 -0.000011278 -0.000009399 4 6 -0.000010815 -0.000033868 -0.000013991 5 6 0.000002255 0.000024879 0.000000274 6 6 0.000001464 0.000002303 -0.000002922 7 1 0.000002000 -0.000000958 0.000001901 8 1 0.000003469 0.000001814 0.000003540 9 1 -0.000000584 -0.000002905 -0.000000397 10 1 0.000002106 0.000001099 -0.000002911 11 1 -0.000009492 0.000002768 -0.000003464 12 1 0.000001509 -0.000000181 -0.000002996 13 1 -0.000005595 -0.000000872 0.000000156 14 1 -0.000002776 -0.000003876 -0.000001608 15 1 0.000012850 -0.000001741 0.000012621 16 1 0.000004262 0.000000463 0.000001409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041729 RMS 0.000012532 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040648 RMS 0.000006854 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10193 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04302 0.04757 0.04798 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10733 Eigenvalues --- 0.11016 0.12589 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40489 0.56158 Eigenvalues --- 0.56700 0.64384 Eigenvalue 1 is -1.02D-01 should be greater than 0.000000 Eigenvector: R6 R12 R9 R1 D33 1 0.59277 0.59251 -0.16020 0.15733 -0.15626 D31 D13 D7 R4 R2 1 0.15616 -0.13979 0.13972 -0.13643 -0.13632 Angle between quadratic step and forces= 67.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030645 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66659 0.00001 0.00000 0.00009 0.00009 2.66668 R2 2.60733 -0.00001 0.00000 -0.00002 -0.00002 2.60731 R3 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R4 2.60747 -0.00004 0.00000 -0.00016 -0.00016 2.60731 R5 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R6 3.99558 0.00002 0.00000 0.00098 0.00098 3.99656 R7 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04454 R8 2.05142 0.00000 0.00000 -0.00002 -0.00002 2.05140 R9 2.61116 -0.00002 0.00000 -0.00010 -0.00010 2.61106 R10 2.04621 0.00000 0.00000 -0.00003 -0.00003 2.04619 R11 2.04722 0.00000 0.00000 -0.00003 -0.00003 2.04720 R12 3.99701 0.00001 0.00000 -0.00045 -0.00045 3.99656 R13 2.04616 0.00000 0.00000 0.00003 0.00003 2.04619 R14 2.04716 0.00000 0.00000 0.00003 0.00003 2.04720 R15 2.04451 0.00000 0.00000 0.00002 0.00002 2.04454 R16 2.05137 0.00001 0.00000 0.00003 0.00003 2.05140 A1 2.10684 0.00000 0.00000 0.00002 0.00002 2.10686 A2 2.06544 0.00000 0.00000 -0.00001 -0.00001 2.06543 A3 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A4 2.10685 0.00000 0.00000 0.00001 0.00001 2.10686 A5 2.06545 0.00000 0.00000 -0.00002 -0.00002 2.06543 A6 2.09684 0.00000 0.00000 0.00003 0.00003 2.09686 A7 1.74428 -0.00001 0.00000 -0.00029 -0.00029 1.74399 A8 2.11107 0.00000 0.00000 0.00007 0.00007 2.11114 A9 2.12515 0.00000 0.00000 0.00007 0.00007 2.12522 A10 1.78127 0.00000 0.00000 0.00006 0.00006 1.78133 A11 1.52544 0.00000 0.00000 -0.00011 -0.00011 1.52533 A12 1.97861 0.00000 0.00000 0.00000 0.00000 1.97862 A13 1.91794 0.00000 0.00000 -0.00005 -0.00005 1.91789 A14 1.56426 0.00000 0.00000 -0.00029 -0.00029 1.56397 A15 1.57202 0.00000 0.00000 0.00003 0.00003 1.57205 A16 2.11006 0.00000 0.00000 0.00009 0.00009 2.11015 A17 2.10569 0.00000 0.00000 0.00006 0.00006 2.10575 A18 1.99327 0.00000 0.00000 -0.00003 -0.00003 1.99324 A19 1.91785 0.00000 0.00000 0.00004 0.00004 1.91789 A20 2.11023 0.00000 0.00000 -0.00008 -0.00008 2.11015 A21 2.10576 0.00000 0.00000 0.00000 0.00000 2.10575 A22 1.56363 0.00000 0.00000 0.00034 0.00034 1.56397 A23 1.57201 0.00000 0.00000 0.00004 0.00004 1.57205 A24 1.99333 0.00000 0.00000 -0.00009 -0.00009 1.99324 A25 1.74389 -0.00001 0.00000 0.00011 0.00011 1.74399 A26 2.11121 0.00000 0.00000 -0.00007 -0.00007 2.11114 A27 2.12530 0.00000 0.00000 -0.00008 -0.00008 2.12522 A28 1.78149 0.00000 0.00000 -0.00015 -0.00015 1.78133 A29 1.52486 0.00002 0.00000 0.00047 0.00047 1.52533 A30 1.97862 0.00000 0.00000 -0.00001 -0.00001 1.97862 D1 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D2 -2.96239 0.00000 0.00000 -0.00023 -0.00023 -2.96262 D3 2.96270 0.00000 0.00000 -0.00008 -0.00008 2.96262 D4 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D5 1.04044 0.00001 0.00000 0.00026 0.00026 1.04070 D6 2.97147 0.00000 0.00000 0.00011 0.00011 2.97159 D7 -0.58383 -0.00001 0.00000 -0.00035 -0.00035 -0.58418 D8 -1.91892 0.00000 0.00000 0.00021 0.00021 -1.91871 D9 0.01211 0.00000 0.00000 0.00006 0.00006 0.01218 D10 2.74000 -0.00001 0.00000 -0.00040 -0.00040 2.73960 D11 -1.04082 0.00000 0.00000 0.00012 0.00012 -1.04070 D12 -2.97181 0.00000 0.00000 0.00022 0.00022 -2.97159 D13 0.58435 0.00000 0.00000 -0.00017 -0.00017 0.58418 D14 1.91849 0.00000 0.00000 0.00022 0.00022 1.91871 D15 -0.01249 0.00000 0.00000 0.00032 0.00032 -0.01218 D16 -2.73952 0.00000 0.00000 -0.00008 -0.00008 -2.73959 D17 0.90836 0.00001 0.00000 0.00045 0.00045 0.90881 D18 3.05402 0.00000 0.00000 0.00042 0.00042 3.05445 D19 -1.23589 0.00000 0.00000 0.00039 0.00039 -1.23550 D20 3.08741 0.00000 0.00000 0.00044 0.00044 3.08785 D21 -1.05011 0.00000 0.00000 0.00041 0.00041 -1.04970 D22 0.94316 0.00000 0.00000 0.00038 0.00038 0.94354 D23 -1.21752 0.00000 0.00000 0.00042 0.00042 -1.21710 D24 0.92815 0.00000 0.00000 0.00039 0.00039 0.92853 D25 2.92142 0.00000 0.00000 0.00036 0.00036 2.92177 D26 0.00051 0.00000 0.00000 -0.00051 -0.00051 0.00000 D27 1.78049 0.00000 0.00000 -0.00009 -0.00009 1.78039 D28 -1.78784 0.00000 0.00000 -0.00059 -0.00059 -1.78843 D29 -1.78023 0.00000 0.00000 -0.00016 -0.00016 -1.78039 D30 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D31 2.71460 0.00000 0.00000 -0.00023 -0.00023 2.71437 D32 1.78891 0.00000 0.00000 -0.00048 -0.00048 1.78843 D33 -2.71430 0.00001 0.00000 -0.00006 -0.00006 -2.71437 D34 0.00056 0.00000 0.00000 -0.00056 -0.00056 0.00000 D35 -0.90919 0.00000 0.00000 0.00038 0.00038 -0.90881 D36 -3.08832 0.00000 0.00000 0.00047 0.00047 -3.08785 D37 1.21672 0.00000 0.00000 0.00038 0.00038 1.21710 D38 -3.05476 0.00000 0.00000 0.00031 0.00031 -3.05445 D39 1.04930 0.00000 0.00000 0.00040 0.00040 1.04970 D40 -0.92885 0.00000 0.00000 0.00032 0.00032 -0.92853 D41 1.23510 0.00000 0.00000 0.00040 0.00040 1.23550 D42 -0.94403 0.00000 0.00000 0.00049 0.00049 -0.94354 D43 -2.92218 0.00000 0.00000 0.00041 0.00041 -2.92177 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000900 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-3.852751D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3797 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3798 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0897 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1144 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0819 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0856 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3818 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0828 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0833 -DE/DX = 0.0 ! ! R12 R(5,6) 2.1151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0828 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0833 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0819 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7128 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.3412 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1414 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7138 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.3414 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1399 -DE/DX = 0.0 ! ! A7 A(2,3,4) 99.9399 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.9556 -DE/DX = 0.0 ! ! A9 A(2,3,16) 121.7623 -DE/DX = 0.0 ! ! A10 A(4,3,9) 102.0593 -DE/DX = 0.0 ! ! A11 A(4,3,16) 87.4011 -DE/DX = 0.0 ! ! A12 A(9,3,16) 113.3662 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.8899 -DE/DX = 0.0 ! ! A14 A(3,4,10) 89.6256 -DE/DX = 0.0 ! ! A15 A(3,4,13) 90.0703 -DE/DX = 0.0 ! ! A16 A(5,4,10) 120.8975 -DE/DX = 0.0 ! ! A17 A(5,4,13) 120.6474 -DE/DX = 0.0 ! ! A18 A(10,4,13) 114.206 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.8847 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.9076 -DE/DX = 0.0 ! ! A21 A(4,5,14) 120.651 -DE/DX = 0.0 ! ! A22 A(6,5,11) 89.5895 -DE/DX = 0.0 ! ! A23 A(6,5,14) 90.0696 -DE/DX = 0.0 ! ! A24 A(11,5,14) 114.2091 -DE/DX = 0.0 ! ! A25 A(1,6,5) 99.9174 -DE/DX = 0.0 ! ! A26 A(1,6,12) 120.9635 -DE/DX = 0.0 ! ! A27 A(1,6,15) 121.7709 -DE/DX = 0.0 ! ! A28 A(5,6,12) 102.0716 -DE/DX = 0.0 ! ! A29 A(5,6,15) 87.3679 -DE/DX = 0.0 ! ! A30 A(12,6,15) 113.3667 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0075 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7325 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7505 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0104 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 59.613 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 170.2528 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) -33.4508 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -109.9459 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 0.6939 -DE/DX = 0.0 ! ! D10 D(7,1,6,15) 156.9903 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -59.6347 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -170.272 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 33.4811 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 109.9214 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -0.7159 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) -156.9628 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 52.0451 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 174.9827 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -70.8112 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 176.8956 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -60.1668 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 54.0392 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -69.7588 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) 53.1788 -DE/DX = 0.0 ! ! D25 D(16,3,4,13) 167.3849 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 0.0293 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 102.0143 -DE/DX = 0.0 ! ! D28 D(3,4,5,14) -102.4356 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) -101.9999 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) -0.0149 -DE/DX = 0.0 ! ! D31 D(10,4,5,14) 155.5352 -DE/DX = 0.0 ! ! D32 D(13,4,5,6) 102.4969 -DE/DX = 0.0 ! ! D33 D(13,4,5,11) -155.5181 -DE/DX = 0.0 ! ! D34 D(13,4,5,14) 0.032 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -52.0928 -DE/DX = 0.0 ! ! D36 D(4,5,6,12) -176.9477 -DE/DX = 0.0 ! ! D37 D(4,5,6,15) 69.7127 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) -175.0249 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) 60.1203 -DE/DX = 0.0 ! ! D40 D(11,5,6,15) -53.2193 -DE/DX = 0.0 ! ! D41 D(14,5,6,1) 70.7659 -DE/DX = 0.0 ! ! D42 D(14,5,6,12) -54.0889 -DE/DX = 0.0 ! ! D43 D(14,5,6,15) -167.4286 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C6H10|AMS1015|07-Feb-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,1.26210531,-0.70257503,-0.28497147|C,1.2584604 9,0.70852023,-0.28509644|C,0.37601095,1.41105222,0.50964524|C,-1.45819 21,0.6875369,-0.25375437|C,-1.45481473,-0.69422655,-0.2543122|C,0.3832 3089,-1.40945853,0.50974468|H,1.84970614,-1.21841787,-1.04393098|H,1.8 4324581,1.22725538,-1.04424765|H,0.25975652,2.48119851,0.40079162|H,-1 .98714659,1.24196296,0.51129134|H,-1.98078251,-1.25199776,0.51032101|H ,0.27218381,-2.48014412,0.40097922|H,-1.29605964,1.2405433,-1.17110287 |H,-1.28948063,-1.24573399,-1.17195597|H,0.06624903,-1.04009589,1.4800 4816|H,0.06152326,1.04033405,1.48027346||Version=EM64W-G09RevD.01|Stat 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 12:55:29 2018.