Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11232. 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 21-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ns2214\Desktop\TS_COMP\Ex1\TS_optfreqpop.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 -1.4557 -0.69243 -0.25418 C 0.38124 -1.40988 0.50971 C 1.26114 -0.70418 -0.28499 C 1.25944 0.70691 -0.28507 C 0.37799 1.41063 0.5097 C -1.45733 0.68935 -0.25394 H 0.06471 -1.04006 1.47999 H 0.26886 -2.48044 0.40103 H -1.29117 -1.24434 -1.17174 H -1.98231 -1.24932 0.51067 H 1.84495 1.22485 -1.04421 H 0.06279 1.04024 1.48021 H 0.2631 2.48092 0.40088 H -1.98545 1.24467 0.51102 H -1.29422 1.24196 -1.17134 H 1.84804 -1.22083 -1.04393 Add virtual bond connecting atoms C1 and C2 Dist= 4.00D+00. Add virtual bond connecting atoms C6 and C5 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1148 estimate D2E/DX2 ! ! R2 R(1,6) 1.3818 estimate D2E/DX2 ! ! R3 R(1,9) 1.0833 estimate D2E/DX2 ! ! R4 R(1,10) 1.0828 estimate D2E/DX2 ! ! R5 R(2,3) 1.3798 estimate D2E/DX2 ! ! R6 R(2,7) 1.0855 estimate D2E/DX2 ! ! R7 R(2,8) 1.0819 estimate D2E/DX2 ! ! R8 R(3,4) 1.4111 estimate D2E/DX2 ! ! R9 R(3,16) 1.0897 estimate D2E/DX2 ! ! R10 R(4,5) 1.3798 estimate D2E/DX2 ! ! R11 R(4,11) 1.0897 estimate D2E/DX2 ! ! R12 R(5,6) 2.1147 estimate D2E/DX2 ! ! R13 R(5,12) 1.0856 estimate D2E/DX2 ! ! R14 R(5,13) 1.0819 estimate D2E/DX2 ! ! R15 R(6,14) 1.0828 estimate D2E/DX2 ! ! R16 R(6,15) 1.0833 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.8893 estimate D2E/DX2 ! ! A2 A(2,1,9) 90.068 estimate D2E/DX2 ! ! A3 A(2,1,10) 89.5884 estimate D2E/DX2 ! ! A4 A(6,1,9) 120.6495 estimate D2E/DX2 ! ! A5 A(6,1,10) 120.9044 estimate D2E/DX2 ! ! A6 A(9,1,10) 114.2132 estimate D2E/DX2 ! ! A7 A(1,2,3) 99.9252 estimate D2E/DX2 ! ! A8 A(1,2,7) 87.3642 estimate D2E/DX2 ! ! A9 A(1,2,8) 102.0741 estimate D2E/DX2 ! ! A10 A(3,2,7) 121.7699 estimate D2E/DX2 ! ! A11 A(3,2,8) 120.9624 estimate D2E/DX2 ! ! A12 A(7,2,8) 113.3659 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.7123 estimate D2E/DX2 ! ! A14 A(2,3,16) 120.1413 estimate D2E/DX2 ! ! A15 A(4,3,16) 118.3419 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.7137 estimate D2E/DX2 ! ! A17 A(3,4,11) 118.3409 estimate D2E/DX2 ! ! A18 A(5,4,11) 120.1407 estimate D2E/DX2 ! ! A19 A(4,5,6) 99.9318 estimate D2E/DX2 ! ! A20 A(4,5,12) 121.7647 estimate D2E/DX2 ! ! A21 A(4,5,13) 120.9597 estimate D2E/DX2 ! ! A22 A(6,5,12) 87.3904 estimate D2E/DX2 ! ! A23 A(6,5,13) 102.0598 estimate D2E/DX2 ! ! A24 A(12,5,13) 113.3669 estimate D2E/DX2 ! ! A25 A(1,6,5) 109.8847 estimate D2E/DX2 ! ! A26 A(1,6,14) 120.901 estimate D2E/DX2 ! ! A27 A(1,6,15) 120.6492 estimate D2E/DX2 ! ! A28 A(5,6,14) 89.6142 estimate D2E/DX2 ! ! A29 A(5,6,15) 90.0656 estimate D2E/DX2 ! ! A30 A(14,6,15) 114.2095 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -52.0807 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 69.7237 estimate D2E/DX2 ! ! D3 D(6,1,2,8) -176.9383 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 70.7768 estimate D2E/DX2 ! ! D5 D(9,1,2,7) -167.4189 estimate D2E/DX2 ! ! D6 D(9,1,2,8) -54.0808 estimate D2E/DX2 ! ! D7 D(10,1,2,3) -175.0098 estimate D2E/DX2 ! ! D8 D(10,1,2,7) -53.2055 estimate D2E/DX2 ! ! D9 D(10,1,2,8) 60.1326 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 0.0143 estimate D2E/DX2 ! ! D11 D(2,1,6,14) -101.9986 estimate D2E/DX2 ! ! D12 D(2,1,6,15) 102.4732 estimate D2E/DX2 ! ! D13 D(9,1,6,5) -102.4509 estimate D2E/DX2 ! ! D14 D(9,1,6,14) 155.5362 estimate D2E/DX2 ! ! D15 D(9,1,6,15) 0.0079 estimate D2E/DX2 ! ! D16 D(10,1,6,5) 101.9994 estimate D2E/DX2 ! ! D17 D(10,1,6,14) -0.0135 estimate D2E/DX2 ! ! D18 D(10,1,6,15) -155.5417 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 59.6163 estimate D2E/DX2 ! ! D20 D(1,2,3,16) -109.9429 estimate D2E/DX2 ! ! D21 D(7,2,3,4) -33.4477 estimate D2E/DX2 ! ! D22 D(7,2,3,16) 156.9931 estimate D2E/DX2 ! ! D23 D(8,2,3,4) 170.2644 estimate D2E/DX2 ! ! D24 D(8,2,3,16) 0.7051 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.0102 estimate D2E/DX2 ! ! D26 D(2,3,4,11) -169.7313 estimate D2E/DX2 ! ! D27 D(16,3,4,5) 169.7534 estimate D2E/DX2 ! ! D28 D(16,3,4,11) 0.0119 estimate D2E/DX2 ! ! D29 D(3,4,5,6) -59.6327 estimate D2E/DX2 ! ! D30 D(3,4,5,12) 33.4657 estimate D2E/DX2 ! ! D31 D(3,4,5,13) -170.2665 estimate D2E/DX2 ! ! D32 D(11,4,5,6) 109.9248 estimate D2E/DX2 ! ! D33 D(11,4,5,12) -156.9768 estimate D2E/DX2 ! ! D34 D(11,4,5,13) -0.7091 estimate D2E/DX2 ! ! D35 D(4,5,6,1) 52.0585 estimate D2E/DX2 ! ! D36 D(4,5,6,14) 174.9938 estimate D2E/DX2 ! ! D37 D(4,5,6,15) -70.7965 estimate D2E/DX2 ! ! D38 D(12,5,6,1) -69.7455 estimate D2E/DX2 ! ! D39 D(12,5,6,14) 53.1899 estimate D2E/DX2 ! ! D40 D(12,5,6,15) 167.3995 estimate D2E/DX2 ! ! D41 D(13,5,6,1) 176.9104 estimate D2E/DX2 ! ! D42 D(13,5,6,14) -60.1542 estimate D2E/DX2 ! ! D43 D(13,5,6,15) 54.0554 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 -1.455697 -0.692431 -0.254180 2 6 0 0.381237 -1.409882 0.509709 3 6 0 1.261136 -0.704184 -0.284985 4 6 0 1.259441 0.706913 -0.285069 5 6 0 0.377989 1.410630 0.509699 6 6 0 -1.457325 0.689346 -0.253937 7 1 0 0.064710 -1.040061 1.479994 8 1 0 0.268855 -2.480444 0.401027 9 1 0 -1.291167 -1.244338 -1.171742 10 1 0 -1.982308 -1.249316 0.510671 11 1 0 1.844952 1.224854 -1.044206 12 1 0 0.062794 1.040240 1.480213 13 1 0 0.263096 2.480915 0.400877 14 1 0 -1.985447 1.244666 0.511016 15 1 0 -1.294222 1.241960 -1.171336 16 1 0 1.848043 -1.220825 -1.043932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114850 0.000000 3 C 2.717033 1.379772 0.000000 4 C 3.054684 2.425641 1.411098 0.000000 5 C 2.892885 2.820514 2.425677 1.379794 0.000000 6 C 1.381778 2.893134 3.054983 2.717001 2.114656 7 H 2.332347 1.085546 2.158564 2.755857 2.654337 8 H 2.569118 1.081917 2.147169 3.407526 3.894121 9 H 1.083324 2.377313 2.755423 3.331542 3.558396 10 H 1.082791 2.368993 3.383809 3.868975 3.556166 11 H 3.898000 3.391010 2.153705 1.089667 2.145021 12 H 2.883762 2.654502 2.755896 2.158539 1.085557 13 H 3.667898 3.894111 3.407543 2.147163 1.081921 14 H 2.149071 3.556377 3.869358 3.384114 2.369256 15 H 2.146886 3.558840 3.332109 2.755529 2.377103 16 H 3.437675 2.145009 1.089669 2.153718 3.391074 6 7 8 9 10 6 C 0.000000 7 H 2.883393 0.000000 8 H 3.668275 1.811228 0.000000 9 H 2.146883 2.985270 2.536775 0.000000 10 H 2.149103 2.274568 2.568157 1.818850 0.000000 11 H 3.437489 3.830233 4.278085 3.993547 4.815296 12 H 2.332630 2.080302 3.688132 3.753048 3.219398 13 H 2.568725 3.687970 4.961362 4.332017 4.355286 14 H 1.082796 3.219012 4.355505 3.083641 2.493984 15 H 1.083331 3.752848 4.332647 2.486300 3.083677 16 H 3.898500 3.095667 2.483623 3.141899 4.133907 11 12 13 14 15 11 H 0.000000 12 H 3.095620 0.000000 13 H 2.483591 1.811251 0.000000 14 H 4.134134 2.275176 2.568343 0.000000 15 H 3.141794 2.985447 2.536159 1.818820 0.000000 16 H 2.445681 3.830253 4.278131 4.815823 3.994417 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 -1.455696 -0.692432 -0.254180 2 6 0 0.381238 -1.409882 0.509709 3 6 0 1.261137 -0.704183 -0.284985 4 6 0 1.259441 0.706914 -0.285069 5 6 0 0.377988 1.410630 0.509699 6 6 0 -1.457325 0.689345 -0.253937 7 1 0 0.064711 -1.040061 1.479994 8 1 0 0.268857 -2.480444 0.401027 9 1 0 -1.291166 -1.244339 -1.171742 10 1 0 -1.982307 -1.249317 0.510671 11 1 0 1.844951 1.224855 -1.044206 12 1 0 0.062794 1.040240 1.480213 13 1 0 0.263095 2.480915 0.400877 14 1 0 -1.985448 1.244665 0.511016 15 1 0 -1.294223 1.241959 -1.171336 16 1 0 1.848044 -1.220824 -1.043932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992196 3.8660810 2.4555874 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.750867525463 -1.308506778559 -0.480330752781 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 0.720435496282 -2.664290537867 0.963210253143 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.383202807043 -1.330713558139 -0.538543766304 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 2.379998073917 1.335873316819 -0.538702503300 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 0.714294373107 2.665704692858 0.963191355882 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 -2.753945612709 1.302673326260 -0.479871549331 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 0.122285720886 -1.965430499194 2.796783173990 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 0.508065543802 -4.687359657337 0.757831037569 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 -2.439950240517 -2.351459667307 -2.214271642724 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 -3.746017443914 -2.360867530842 0.965028169683 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 3.486452907059 2.314640643343 -1.973263530640 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 0.118662577049 1.965768662536 2.797197024013 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 0.497176819059 4.688250092865 0.757547578649 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -3.751952205747 2.352075425839 0.965680125199 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 -2.445726256385 2.346962633867 -2.213504413914 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 3.492296905648 -2.307022871997 -1.972745745680 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 144.0470548810 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) = 0.112860211544 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 -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.27705 0.50613 -0.11947 -0.12808 -0.40898 2 1PX 0.04586 -0.04499 -0.03290 0.05747 0.03657 3 1PY 0.06290 0.14397 0.08511 -0.08311 0.27846 4 1PZ 0.01259 -0.00506 -0.01093 0.06221 0.00321 5 2 C 1S 0.34936 -0.08939 -0.47055 0.36869 0.04135 6 1PX 0.04134 -0.11781 -0.05600 -0.05842 0.16479 7 1PY 0.09851 -0.03996 0.01106 -0.08500 0.02323 8 1PZ -0.05783 0.03550 0.05754 0.12102 -0.05072 9 3 C 1S 0.42076 -0.30413 -0.28777 -0.26959 0.18325 10 1PX -0.08927 -0.01574 0.08289 -0.14967 0.01618 11 1PY 0.06841 -0.06943 0.20475 -0.20410 -0.12117 12 1PZ 0.05898 -0.01161 -0.06469 0.17737 0.00871 13 4 C 1S 0.42075 -0.30401 0.28789 -0.26960 -0.18323 14 1PX -0.08910 -0.01595 -0.08335 -0.15013 -0.01587 15 1PY -0.06862 0.06948 0.20454 0.20376 -0.12117 16 1PZ 0.05899 -0.01160 0.06469 0.17736 -0.00870 17 5 C 1S 0.34936 -0.08920 0.47061 0.36867 -0.04133 18 1PX 0.04157 -0.11789 0.05603 -0.05857 -0.16483 19 1PY -0.09841 0.03969 0.01119 0.08486 0.02292 20 1PZ -0.05783 0.03546 -0.05756 0.12102 0.05070 21 6 C 1S 0.27705 0.50619 0.11927 -0.12807 0.40899 22 1PX 0.04601 -0.04465 0.03275 0.05730 -0.03727 23 1PY -0.06280 -0.14404 0.08524 0.08323 0.27838 24 1PZ 0.01256 -0.00511 0.01093 0.06221 -0.00314 25 7 H 1S 0.16156 -0.00773 -0.17524 0.23630 -0.03403 26 8 H 1S 0.12144 -0.01633 -0.22679 0.21653 -0.00732 27 9 H 1S 0.11893 0.19660 -0.08212 -0.05945 -0.27192 28 10 H 1S 0.11323 0.21066 -0.07941 -0.01904 -0.28970 29 11 H 1S 0.13871 -0.12362 0.13521 -0.18305 -0.11912 30 12 H 1S 0.16154 -0.00769 0.17525 0.23628 0.03398 31 13 H 1S 0.12145 -0.01623 0.22682 0.21651 0.00738 32 14 H 1S 0.11321 0.21070 0.07929 -0.01906 0.28969 33 15 H 1S 0.11893 0.19664 0.08206 -0.05943 0.27194 34 16 H 1S 0.13871 -0.12368 -0.13516 -0.18305 0.11915 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S -0.14386 0.01040 -0.00305 -0.02078 0.02204 2 1PX 0.03169 -0.00547 -0.20012 0.11016 0.11498 3 1PY 0.09373 -0.09569 -0.04500 -0.19070 0.56152 4 1PZ 0.04977 -0.13635 0.42615 -0.22201 -0.02990 5 2 C 1S 0.23980 0.06013 -0.00927 -0.00422 0.02875 6 1PX -0.14982 0.01596 -0.08307 -0.24100 -0.00980 7 1PY -0.11934 -0.34621 -0.09887 -0.04837 -0.04947 8 1PZ 0.25298 -0.15534 0.15874 0.30671 0.14784 9 3 C 1S -0.28057 0.00136 0.02507 -0.01989 -0.01982 10 1PX -0.07067 0.13058 0.20765 0.18609 0.14052 11 1PY 0.16656 -0.29710 0.03821 0.28632 -0.05507 12 1PZ 0.11736 -0.23158 -0.13239 -0.16014 -0.07097 13 4 C 1S 0.28060 0.00137 0.02504 -0.01991 -0.01972 14 1PX 0.07025 0.12985 0.20771 0.18677 0.14011 15 1PY 0.16669 0.29739 -0.03774 -0.28591 0.05538 16 1PZ -0.11744 -0.23163 -0.13235 -0.16014 -0.07066 17 5 C 1S -0.23981 0.06011 -0.00920 -0.00425 0.02883 18 1PX 0.15001 0.01513 -0.08323 -0.24103 -0.00975 19 1PY -0.11900 0.34623 0.09868 0.04791 0.04861 20 1PZ -0.25301 -0.15539 0.15882 0.30672 0.14801 21 6 C 1S 0.14383 0.01032 -0.00306 -0.02076 0.02208 22 1PX -0.03197 -0.00567 -0.20023 0.10970 0.11634 23 1PY 0.09366 0.09567 0.04437 0.19106 -0.56123 24 1PZ -0.04967 -0.13633 0.42615 -0.22197 -0.03001 25 7 H 1S 0.24390 -0.14807 0.10458 0.23684 0.10517 26 8 H 1S 0.18744 0.26313 0.05774 0.03524 0.03421 27 9 H 1S -0.12480 0.11918 -0.24208 0.19873 -0.17002 28 10 H 1S -0.07765 -0.02119 0.28216 -0.07454 -0.25524 29 11 H 1S 0.25961 0.24390 0.13832 0.04721 0.10210 30 12 H 1S -0.24392 -0.14808 0.10464 0.23679 0.10549 31 13 H 1S -0.18742 0.26313 0.05776 0.03528 0.03360 32 14 H 1S 0.07770 -0.02126 0.28214 -0.07455 -0.25519 33 15 H 1S 0.12475 0.11915 -0.24206 0.19876 -0.17006 34 16 H 1S -0.25958 0.24388 0.13838 0.04721 0.10233 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 1 1 C 1S 0.02234 0.01009 -0.00107 0.00362 -0.00036 2 1PX -0.00007 -0.30271 -0.12033 -0.16846 0.15855 3 1PY -0.00302 -0.03458 0.00151 0.10839 0.00123 4 1PZ 0.04557 -0.19062 0.26919 -0.04915 -0.37567 5 2 C 1S 0.05077 -0.00675 -0.05272 0.00575 -0.01049 6 1PX 0.08676 0.31319 -0.11269 0.07452 -0.10621 7 1PY 0.48478 0.04674 0.01152 -0.32980 0.05683 8 1PZ 0.11762 0.22528 0.29546 -0.03732 0.23678 9 3 C 1S 0.06364 0.02285 0.06567 0.04696 0.02030 10 1PX -0.14280 0.28387 0.25233 0.04176 0.14723 11 1PY 0.00386 -0.18415 -0.02587 0.38724 0.00556 12 1PZ 0.20117 0.27716 -0.20551 0.19831 -0.13759 13 4 C 1S -0.06369 0.02335 -0.06548 0.04695 -0.02030 14 1PX 0.14284 0.28553 -0.24994 0.04272 -0.14721 15 1PY 0.00426 0.18509 -0.02494 -0.38711 0.00520 16 1PZ -0.20148 0.27537 0.20779 0.19834 0.13763 17 5 C 1S -0.05073 -0.00726 0.05264 0.00574 0.01051 18 1PX -0.08810 0.31249 0.11505 0.07374 0.10600 19 1PY 0.48462 -0.04576 0.01132 0.33004 0.05710 20 1PZ -0.11754 0.22747 -0.29375 -0.03741 -0.23683 21 6 C 1S -0.02233 0.01004 0.00114 0.00357 0.00034 22 1PX 0.00046 -0.30381 0.11801 -0.16817 -0.15851 23 1PY -0.00401 0.03390 0.00218 -0.10880 0.00073 24 1PZ -0.04542 -0.18851 -0.27067 -0.04926 0.37571 25 7 H 1S 0.18675 0.09049 0.20076 -0.15851 0.18456 26 8 H 1S -0.34731 -0.08473 -0.05414 0.26969 -0.06256 27 9 H 1S -0.02471 0.09248 -0.19952 -0.03135 0.27935 28 10 H 1S 0.03475 0.02418 0.20560 -0.00879 -0.28235 29 11 H 1S 0.12705 0.05550 -0.27235 -0.22250 -0.16198 30 12 H 1S -0.18662 0.09197 -0.20007 -0.15852 -0.18459 31 13 H 1S 0.34737 -0.08496 0.05343 0.26974 0.06263 32 14 H 1S -0.03519 0.02584 -0.20540 -0.00886 0.28235 33 15 H 1S 0.02430 0.09093 0.20024 -0.03131 -0.27936 34 16 H 1S -0.12687 0.05328 0.27280 -0.22251 0.16197 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S 0.02617 0.07487 0.04540 -0.07000 0.05842 2 1PX -0.21425 0.47916 0.21463 -0.48713 0.34849 3 1PY -0.02377 -0.09923 -0.04195 0.06964 -0.05586 4 1PZ -0.10752 0.18662 0.09104 -0.19693 0.14643 5 2 C 1S -0.05783 -0.04402 -0.08126 0.01815 -0.04919 6 1PX 0.46838 0.03177 0.47989 0.03073 0.34798 7 1PY -0.15971 -0.03703 -0.14406 0.00633 -0.09771 8 1PZ 0.26434 -0.04454 0.28385 0.02186 0.18002 9 3 C 1S -0.00042 0.00637 -0.00424 -0.01677 -0.05368 10 1PX 0.20927 0.34009 -0.22867 -0.34377 -0.30366 11 1PY -0.03517 -0.02113 0.04705 0.00890 0.00253 12 1PZ 0.25643 0.29470 -0.20886 -0.29272 -0.29859 13 4 C 1S 0.00052 0.00639 -0.00427 0.01678 0.05367 14 1PX -0.20397 0.34332 -0.22918 0.34336 0.30374 15 1PY -0.03537 0.02253 -0.04764 0.00968 0.00330 16 1PZ -0.25185 0.29852 -0.20930 0.29226 0.29855 17 5 C 1S 0.05718 -0.04493 -0.08126 -0.01828 0.04927 18 1PX -0.46748 0.03876 0.47963 -0.02978 -0.34789 19 1PY -0.16026 0.03952 0.14521 0.00652 -0.09862 20 1PZ -0.26477 -0.04047 0.28368 -0.02128 -0.17997 21 6 C 1S -0.02502 0.07530 0.04527 0.07014 -0.05847 22 1PX 0.22153 0.47556 0.21349 0.48731 -0.34844 23 1PY -0.02168 0.10066 0.04231 0.07084 -0.05667 24 1PZ 0.11037 0.18501 0.09061 0.19712 -0.14649 25 7 H 1S -0.00735 -0.09701 0.01191 0.07275 0.01728 26 8 H 1S 0.04135 0.00843 0.00710 0.00184 -0.02126 27 9 H 1S 0.07584 0.02293 0.04270 0.03129 -0.00193 28 10 H 1S 0.05225 0.00970 0.04851 0.04305 0.00082 29 11 H 1S 0.05366 -0.00704 -0.03353 -0.01103 -0.00103 30 12 H 1S 0.00585 -0.09709 0.01208 -0.07273 -0.01731 31 13 H 1S -0.04123 0.00902 0.00710 -0.00187 0.02128 32 14 H 1S -0.05207 0.01049 0.04858 -0.04300 -0.00081 33 15 H 1S -0.07549 0.02406 0.04279 -0.03122 0.00191 34 16 H 1S -0.05373 -0.00628 -0.03352 0.01093 0.00102 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.01089 0.00311 0.20519 -0.02481 0.01632 2 1PX 0.00019 0.01143 0.06719 0.17219 0.00053 3 1PY 0.02357 -0.00182 0.62755 0.02217 -0.01613 4 1PZ 0.00049 -0.00454 0.02648 -0.39925 -0.04777 5 2 C 1S 0.03957 -0.14401 -0.02923 -0.01879 0.14541 6 1PX 0.12971 -0.22020 -0.00106 -0.00918 0.10871 7 1PY 0.22607 -0.08949 0.00192 -0.04005 0.40408 8 1PZ -0.02698 0.31180 -0.00557 -0.01829 0.07998 9 3 C 1S 0.14342 0.07208 -0.00621 0.02419 -0.24190 10 1PX 0.05646 -0.29665 0.00668 -0.00120 0.07206 11 1PY 0.56929 -0.06267 -0.03700 -0.01731 0.15078 12 1PZ -0.04736 0.29514 0.00633 0.00462 -0.06963 13 4 C 1S -0.14340 0.07222 0.00623 0.02410 -0.24208 14 1PX -0.05787 -0.29675 -0.00658 -0.00118 0.07257 15 1PY 0.56918 0.06189 -0.03700 0.01723 -0.15064 16 1PZ 0.04734 0.29522 -0.00633 0.00457 -0.06977 17 5 C 1S -0.03957 -0.14404 0.02921 -0.01865 0.14552 18 1PX -0.13029 -0.22037 0.00106 -0.00923 0.10987 19 1PY 0.22578 0.08900 0.00194 0.04005 -0.40385 20 1PZ 0.02705 0.31192 0.00553 -0.01836 0.07984 21 6 C 1S -0.01087 0.00310 -0.20513 -0.02511 0.01618 22 1PX -0.00026 0.01142 -0.06902 0.17215 0.00051 23 1PY 0.02359 0.00191 0.62745 -0.02048 0.01634 24 1PZ -0.00048 -0.00453 -0.02553 -0.39936 -0.04779 25 7 H 1S -0.07525 -0.20584 0.01962 0.03870 -0.28619 26 8 H 1S 0.24690 0.04554 0.02658 -0.02821 0.29816 27 9 H 1S 0.00327 -0.00749 0.16699 -0.36549 -0.06346 28 10 H 1S 0.00905 0.00539 0.16507 0.41258 0.02800 29 11 H 1S -0.11076 0.31072 0.01450 -0.02079 0.16609 30 12 H 1S 0.07519 -0.20590 -0.01957 0.03869 -0.28607 31 13 H 1S -0.24691 0.04560 -0.02659 -0.02833 0.29808 32 14 H 1S -0.00908 0.00535 -0.16586 0.41228 0.02803 33 15 H 1S -0.00329 -0.00749 -0.16633 -0.36589 -0.06347 34 16 H 1S 0.11080 0.31075 -0.01454 -0.02084 0.16611 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S -0.00714 0.08913 0.09926 0.47081 -0.02677 2 1PX 0.01918 -0.03853 -0.02240 -0.13189 -0.00492 3 1PY -0.00762 0.02376 -0.06796 0.03085 -0.04027 4 1PZ 0.00281 0.01454 -0.01953 0.06231 0.02910 5 2 C 1S -0.21348 0.16673 0.39959 0.00827 -0.18666 6 1PX -0.23211 -0.01963 -0.04581 0.01075 0.05046 7 1PY -0.03912 0.11579 -0.14273 -0.01541 0.36985 8 1PZ 0.34128 0.15114 0.14477 0.01118 0.00771 9 3 C 1S 0.35239 -0.34019 -0.00630 0.07390 -0.15144 10 1PX -0.24865 -0.13165 0.05824 0.04259 0.07898 11 1PY -0.03151 -0.05546 0.03314 -0.00473 -0.28436 12 1PZ 0.17394 0.15573 -0.08045 -0.07043 -0.10159 13 4 C 1S -0.35226 0.34012 -0.00613 -0.07380 0.15138 14 1PX 0.24860 0.13172 0.05832 -0.04259 -0.07831 15 1PY -0.03085 -0.05522 -0.03315 -0.00475 -0.28456 16 1PZ -0.17385 -0.15568 -0.08053 0.07044 0.10168 17 5 C 1S 0.21338 -0.16684 0.39965 -0.00833 0.18654 18 1PX 0.23200 0.01933 -0.04607 -0.01077 -0.05128 19 1PY -0.03838 0.11584 0.14279 -0.01539 0.36968 20 1PZ -0.34133 -0.15135 0.14477 -0.01115 -0.00783 21 6 C 1S 0.00714 -0.08909 0.09923 -0.47074 0.02678 22 1PX -0.01922 0.03849 -0.02256 0.13188 0.00500 23 1PY -0.00767 0.02389 0.06792 0.03125 -0.04024 24 1PZ -0.00268 -0.01454 -0.01963 -0.06231 -0.02909 25 7 H 1S -0.20127 -0.31407 -0.32112 0.00312 0.02474 26 8 H 1S 0.14845 0.00146 -0.38443 -0.00015 0.43432 27 9 H 1S 0.00446 -0.03605 -0.10354 -0.25311 0.01883 28 10 H 1S 0.00307 -0.07175 -0.07828 -0.40771 -0.02323 29 11 H 1S 0.04833 -0.39970 -0.05186 0.11431 0.11031 30 12 H 1S 0.20137 0.31429 -0.32110 -0.00308 -0.02461 31 13 H 1S -0.14862 -0.00143 -0.38458 0.00016 -0.43419 32 14 H 1S -0.00319 0.07174 -0.07819 0.40767 0.02320 33 15 H 1S -0.00433 0.03599 -0.10360 0.25301 -0.01881 34 16 H 1S -0.04833 0.39981 -0.05174 -0.11439 -0.11023 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24461 0.24928 1 1 C 1S -0.04519 0.10731 -0.35917 0.06493 2 1PX 0.00372 0.16407 0.05172 0.01037 3 1PY 0.03332 0.00574 0.27300 -0.01631 4 1PZ 0.00752 -0.45117 0.04784 0.00109 5 2 C 1S 0.09242 0.00132 0.10161 -0.31174 6 1PX 0.12687 0.00459 -0.04628 0.02373 7 1PY -0.14315 0.02434 0.01127 -0.08965 8 1PZ -0.22867 0.01043 0.05695 -0.17363 9 3 C 1S -0.29812 -0.01266 0.01761 -0.06277 10 1PX -0.06836 0.01037 0.03848 -0.19808 11 1PY 0.24340 -0.02365 -0.01497 0.05186 12 1PZ 0.12815 -0.01401 -0.02857 0.26124 13 4 C 1S -0.29825 0.01262 0.01772 0.06276 14 1PX -0.06780 -0.01025 0.03863 0.19787 15 1PY -0.24348 -0.02370 0.01511 0.05229 16 1PZ 0.12827 0.01398 -0.02883 -0.26124 17 5 C 1S 0.09242 -0.00108 0.10185 0.31159 18 1PX 0.12644 -0.00469 -0.04625 -0.02338 19 1PY 0.14333 0.02435 -0.01141 -0.08964 20 1PZ -0.22867 -0.01039 0.05710 0.17358 21 6 C 1S -0.04523 -0.10779 -0.35919 -0.06466 22 1PX 0.00386 -0.16399 0.05269 -0.01037 23 1PY -0.03330 0.00482 -0.27284 -0.01611 24 1PZ 0.00742 0.45117 0.04714 -0.00112 25 7 H 1S 0.17202 -0.01607 -0.12835 0.38450 26 8 H 1S -0.19922 0.02422 -0.06155 0.10423 27 9 H 1S 0.04579 -0.42608 0.37448 -0.05687 28 10 H 1S 0.04090 0.27136 0.33113 -0.05610 29 11 H 1S 0.39645 0.01092 -0.05161 -0.28371 30 12 H 1S 0.17193 0.01587 -0.12862 -0.38431 31 13 H 1S -0.19915 -0.02442 -0.06166 -0.10415 32 14 H 1S 0.04101 -0.27086 0.33162 0.05583 33 15 H 1S 0.04573 0.42652 0.37398 0.05659 34 16 H 1S 0.39631 -0.01093 -0.05130 0.28375 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11902 2 1PX -0.01107 1.02282 3 1PY -0.05839 0.00967 1.02278 4 1PZ -0.00610 -0.03903 0.00810 1.11570 5 2 C 1S 0.01368 0.13448 -0.01925 0.04799 1.12398 6 1PX -0.10894 -0.39990 0.08529 -0.17378 -0.03114 7 1PY 0.04808 0.14855 -0.01704 0.05773 -0.03053 8 1PZ -0.06670 -0.22213 0.04966 -0.09433 0.03544 9 3 C 1S -0.00181 -0.00221 0.00067 0.00572 0.29854 10 1PX 0.02102 -0.00767 -0.02389 0.00272 -0.36382 11 1PY -0.00426 -0.00050 0.00596 -0.00784 -0.23927 12 1PZ 0.02368 -0.01319 -0.02098 0.00324 0.25175 13 4 C 1S -0.00624 -0.01329 0.00010 -0.00547 -0.00277 14 1PX 0.03930 0.21620 -0.02904 0.08627 -0.00710 15 1PY 0.00583 0.02348 -0.00579 0.01120 0.00747 16 1PZ 0.02946 0.17259 -0.02441 0.06741 -0.01580 17 5 C 1S -0.00427 -0.03246 0.00088 -0.01398 -0.03375 18 1PX -0.00869 0.00862 0.02249 0.00303 0.04134 19 1PY 0.00407 0.00736 0.01021 0.00282 0.02950 20 1PZ -0.01255 -0.01820 0.01453 -0.00980 0.01849 21 6 C 1S 0.30556 0.07338 0.49440 0.03036 -0.00427 22 1PX 0.07449 0.66178 -0.05023 0.22471 -0.03245 23 1PY -0.49425 0.05328 -0.64642 0.02020 -0.00095 24 1PZ 0.03017 0.22479 -0.01996 0.19352 -0.01399 25 7 H 1S 0.00532 0.02229 0.00138 0.01240 0.55216 26 8 H 1S -0.00498 -0.00257 -0.00106 -0.00025 0.55288 27 9 H 1S 0.55446 0.14491 -0.39624 -0.69515 0.00668 28 10 H 1S 0.55475 -0.38324 -0.39917 0.59516 -0.00043 29 11 H 1S 0.00346 0.00329 -0.00006 0.00160 0.03982 30 12 H 1S -0.00850 -0.05385 0.00728 -0.01925 0.00452 31 13 H 1S 0.00903 -0.00547 0.01366 -0.00215 0.01343 32 14 H 1S -0.00971 -0.01900 -0.01503 -0.01896 0.00896 33 15 H 1S -0.00745 -0.01683 -0.01205 0.00264 0.00881 34 16 H 1S 0.00420 0.02528 -0.00139 0.00859 -0.01270 6 7 8 9 10 6 1PX 0.98523 7 1PY -0.00306 1.08813 8 1PZ -0.02443 0.04790 1.07117 9 3 C 1S 0.33375 0.25648 -0.27030 1.10056 10 1PX 0.19702 -0.34376 0.51654 0.05282 1.00960 11 1PY -0.30628 -0.06728 0.18132 -0.02893 -0.02691 12 1PZ 0.62758 0.12845 0.07715 -0.03460 -0.00528 13 4 C 1S -0.00239 -0.01312 -0.00890 0.28490 0.01600 14 1PX 0.00220 -0.01878 -0.01477 0.01716 0.36970 15 1PY 0.02563 0.01553 -0.00071 -0.48755 -0.01234 16 1PZ -0.02079 -0.00117 -0.01490 0.03092 0.24234 17 5 C 1S 0.04141 -0.02940 0.01851 -0.00276 -0.00708 18 1PX -0.22927 0.07191 -0.12800 -0.00243 0.00222 19 1PY -0.07252 0.02695 -0.04475 0.01311 0.01873 20 1PZ -0.12797 0.04441 -0.11515 -0.00891 -0.01477 21 6 C 1S -0.00868 -0.00409 -0.01256 -0.00624 0.03931 22 1PX 0.00872 -0.00740 -0.01816 -0.01330 0.21608 23 1PY -0.02249 0.01013 -0.01458 -0.00014 0.02955 24 1PZ 0.00306 -0.00282 -0.00979 -0.00548 0.08626 25 7 H 1S -0.24746 0.30635 0.70754 0.00167 0.02991 26 8 H 1S -0.07181 -0.80682 -0.10552 -0.01343 0.01603 27 9 H 1S -0.01391 0.00270 -0.01080 0.00072 0.02822 28 10 H 1S -0.02493 0.00036 -0.01255 0.00801 0.03162 29 11 H 1S 0.05909 0.02675 -0.01999 -0.01954 -0.00764 30 12 H 1S -0.00087 0.01640 0.00242 -0.01653 -0.03878 31 13 H 1S -0.01323 0.00994 -0.00218 0.04892 0.00299 32 14 H 1S -0.03439 0.01412 -0.02080 0.00203 -0.00865 33 15 H 1S -0.03341 0.01337 -0.01843 0.00161 -0.00247 34 16 H 1S -0.01420 -0.00703 0.02010 0.56720 0.42606 11 12 13 14 15 11 1PY 0.99302 12 1PZ 0.02304 1.05066 13 4 C 1S 0.48759 0.03086 1.10057 14 1PX 0.01482 0.24243 0.05275 1.00951 15 1PY -0.64804 -0.01617 0.02905 0.02695 0.99315 16 1PZ 0.01687 0.31146 -0.03461 -0.00519 -0.02304 17 5 C 1S -0.00749 -0.01581 0.29853 -0.36439 0.23842 18 1PX -0.02567 -0.02077 0.33432 0.19567 0.30696 19 1PY 0.01552 0.00111 -0.25572 0.34446 -0.06577 20 1PZ 0.00067 -0.01488 -0.27034 0.51686 -0.18014 21 6 C 1S -0.00574 0.02947 -0.00181 0.02102 0.00432 22 1PX -0.02292 0.17250 -0.00221 -0.00769 0.00047 23 1PY -0.00577 0.02481 -0.00068 0.02387 0.00601 24 1PZ -0.01098 0.06740 0.00571 0.00271 0.00784 25 7 H 1S 0.00611 0.00067 -0.01653 -0.03882 0.01704 26 8 H 1S 0.00254 -0.00266 0.04892 0.00317 -0.06704 27 9 H 1S -0.00425 0.02078 0.00161 -0.00247 0.00098 28 10 H 1S -0.00790 0.03352 0.00203 -0.00863 -0.00213 29 11 H 1S -0.01995 -0.01001 0.56720 0.42504 0.38054 30 12 H 1S -0.01713 -0.03439 0.00167 0.02993 -0.00603 31 13 H 1S 0.06705 0.00970 -0.01343 0.01605 -0.00250 32 14 H 1S 0.00211 -0.00719 0.00802 0.03159 0.00799 33 15 H 1S -0.00099 -0.00103 0.00072 0.02824 0.00433 34 16 H 1S -0.37960 -0.56403 -0.01954 -0.00768 0.01994 16 17 18 19 20 16 1PZ 1.05071 17 5 C 1S 0.25173 1.12398 18 1PX 0.62780 -0.03122 0.98515 19 1PY -0.12698 0.03045 0.00281 1.08813 20 1PZ 0.07691 0.03544 -0.02433 -0.04796 1.07116 21 6 C 1S 0.02368 0.01372 -0.10892 -0.04837 -0.06669 22 1PX -0.01323 0.13449 -0.39945 -0.14947 -0.22189 23 1PY 0.02094 0.01957 -0.08619 -0.01759 -0.05014 24 1PZ 0.00324 0.04803 -0.17371 -0.05814 -0.09425 25 7 H 1S -0.03438 0.00452 -0.00083 -0.01641 0.00243 26 8 H 1S 0.00972 0.01343 -0.01321 -0.00997 -0.00218 27 9 H 1S -0.00103 0.00881 -0.03337 -0.01344 -0.01841 28 10 H 1S -0.00718 0.00896 -0.03437 -0.01421 -0.02079 29 11 H 1S -0.56415 -0.01270 -0.01421 0.00700 0.02011 30 12 H 1S 0.00068 0.55216 -0.24647 -0.30681 0.70770 31 13 H 1S -0.00266 0.55287 -0.07371 0.80664 -0.10561 32 14 H 1S 0.03352 -0.00044 -0.02490 -0.00042 -0.01253 33 15 H 1S 0.02079 0.00667 -0.01391 -0.00274 -0.01082 34 16 H 1S -0.01000 0.03982 0.05912 -0.02662 -0.02002 21 22 23 24 25 21 6 C 1S 1.11901 22 1PX -0.01119 1.02287 23 1PY 0.05837 -0.00965 1.02274 24 1PZ -0.00606 -0.03898 -0.00821 1.11573 25 7 H 1S -0.00850 -0.05382 -0.00740 -0.01924 0.85078 26 8 H 1S 0.00903 -0.00540 -0.01367 -0.00214 -0.00634 27 9 H 1S -0.00744 -0.01684 0.01201 0.00266 0.00104 28 10 H 1S -0.00971 -0.01900 0.01500 -0.01895 0.00613 29 11 H 1S 0.00421 0.02530 0.00145 0.00860 0.00759 30 12 H 1S 0.00532 0.02225 -0.00132 0.01236 0.04885 31 13 H 1S -0.00498 -0.00255 0.00106 -0.00024 0.00060 32 14 H 1S 0.55474 -0.38427 0.39803 0.59527 0.00585 33 15 H 1S 0.55445 0.14389 0.39681 -0.69504 0.00253 34 16 H 1S 0.00346 0.00329 0.00007 0.00160 0.07759 26 27 28 29 30 26 8 H 1S 0.86533 27 9 H 1S 0.00619 0.85613 28 10 H 1S 0.00682 -0.01061 0.86255 29 11 H 1S -0.01274 0.00308 0.00247 0.86249 30 12 H 1S 0.00059 0.00253 0.00584 0.07758 0.85080 31 13 H 1S 0.00219 -0.00233 -0.00197 -0.01991 -0.00635 32 14 H 1S -0.00197 0.07692 -0.02605 0.00014 0.00610 33 15 H 1S -0.00233 -0.02616 0.07692 0.00670 0.00105 34 16 H 1S -0.01991 0.00670 0.00015 -0.01510 0.00759 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S 0.00681 0.86255 33 15 H 1S 0.00619 -0.01060 0.85613 34 16 H 1S -0.01274 0.00247 0.00308 0.86250 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11902 2 1PX 0.00000 1.02282 3 1PY 0.00000 0.00000 1.02278 4 1PZ 0.00000 0.00000 0.00000 1.11570 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12398 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 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1PX 0.00000 0.00000 0.00000 0.00000 1.00960 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 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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 1.05071 17 5 C 1S 0.00000 1.12398 18 1PX 0.00000 0.00000 0.98515 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 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 1.11901 22 1PX 0.00000 1.02287 23 1PY 0.00000 0.00000 1.02274 24 1PZ 0.00000 0.00000 0.00000 1.11573 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85078 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 0.86533 27 9 H 1S 0.00000 0.85613 28 10 H 1S 0.00000 0.00000 0.86255 29 11 H 1S 0.00000 0.00000 0.00000 0.86249 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 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 0.86534 32 14 H 1S 0.00000 0.86255 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86250 Gross orbital populations: 1 1 1 C 1S 1.11902 2 1PX 1.02282 3 1PY 1.02278 4 1PZ 1.11570 5 2 C 1S 1.12398 6 1PX 0.98523 7 1PY 1.08813 8 1PZ 1.07117 9 3 C 1S 1.10056 10 1PX 1.00960 11 1PY 0.99302 12 1PZ 1.05066 13 4 C 1S 1.10057 14 1PX 1.00951 15 1PY 0.99315 16 1PZ 1.05071 17 5 C 1S 1.12398 18 1PX 0.98515 19 1PY 1.08813 20 1PZ 1.07116 21 6 C 1S 1.11901 22 1PX 1.02287 23 1PY 1.02274 24 1PZ 1.11573 25 7 H 1S 0.85078 26 8 H 1S 0.86533 27 9 H 1S 0.85613 28 10 H 1S 0.86255 29 11 H 1S 0.86249 30 12 H 1S 0.85080 31 13 H 1S 0.86534 32 14 H 1S 0.86255 33 15 H 1S 0.85613 34 16 H 1S 0.86250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280326 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268509 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153849 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153941 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268418 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280356 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 0.850782 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865332 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856133 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862545 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862493 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850797 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 0.865340 0.000000 0.000000 0.000000 14 H 0.000000 0.862547 0.000000 0.000000 15 H 0.000000 0.000000 0.856133 0.000000 16 H 0.000000 0.000000 0.000000 0.862498 Mulliken charges: 1 1 C -0.280326 2 C -0.268509 3 C -0.153849 4 C -0.153941 5 C -0.268418 6 C -0.280356 7 H 0.149218 8 H 0.134668 9 H 0.143867 10 H 0.137455 11 H 0.137507 12 H 0.149203 13 H 0.134660 14 H 0.137453 15 H 0.143867 16 H 0.137502 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000996 2 C 0.015377 3 C -0.016348 4 C -0.016434 5 C 0.015446 6 C 0.000964 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0005 Z= 0.1478 Tot= 0.5517 N-N= 1.440470548810D+02 E-N=-2.461440138832D+02 KE=-2.102704398260D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057665 -1.075211 2 O -0.952666 -0.971427 3 O -0.926213 -0.941257 4 O -0.805968 -0.818327 5 O -0.751850 -0.777569 6 O -0.656493 -0.680200 7 O -0.619267 -0.613092 8 O -0.588271 -0.586498 9 O -0.530483 -0.499584 10 O -0.512340 -0.489800 11 O -0.501748 -0.505149 12 O -0.462268 -0.453802 13 O -0.461057 -0.480601 14 O -0.440237 -0.447722 15 O -0.429254 -0.457700 16 O -0.327549 -0.360853 17 O -0.325337 -0.354729 18 V 0.017312 -0.260071 19 V 0.030666 -0.254560 20 V 0.098255 -0.218325 21 V 0.184944 -0.168040 22 V 0.193652 -0.188132 23 V 0.209690 -0.151708 24 V 0.210101 -0.237059 25 V 0.216288 -0.211607 26 V 0.218222 -0.178904 27 V 0.224915 -0.243692 28 V 0.229008 -0.244547 29 V 0.234948 -0.245869 30 V 0.238249 -0.189013 31 V 0.239724 -0.207086 32 V 0.244456 -0.201741 33 V 0.244612 -0.228606 34 V 0.249276 -0.209645 Total kinetic energy from orbitals=-2.102704398260D+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 -0.000008701 0.000050952 -0.000008141 2 6 0.000036398 0.000013602 -0.000011050 3 6 -0.000031426 -0.000040363 0.000018747 4 6 -0.000031451 0.000046942 0.000020922 5 6 0.000042066 -0.000013248 -0.000014504 6 6 -0.000004327 -0.000059030 -0.000011070 7 1 0.000022279 -0.000003422 0.000016738 8 1 0.000000946 0.000002675 -0.000005375 9 1 -0.000009621 -0.000002533 0.000000836 10 1 -0.000018341 0.000002319 -0.000012106 11 1 0.000003849 0.000002678 0.000004204 12 1 0.000006861 0.000001315 0.000004703 13 1 0.000002444 -0.000000800 -0.000001281 14 1 -0.000002047 0.000000749 -0.000004064 15 1 -0.000011060 -0.000000003 -0.000001274 16 1 0.000002129 -0.000001834 0.000002715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059030 RMS 0.000019601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046446 RMS 0.000011037 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 0.05305 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 0.34851 0.34851 Eigenvalues --- 0.35331 0.35332 0.35595 0.35596 0.35659 Eigenvalues --- 0.35659 0.35763 0.35764 0.40885 0.45189 Eigenvalues --- 0.46879 0.49028 RFO step: Lambda=-7.36677805D-08 EMin= 9.22952678D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015258 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 3.99649 0.00004 0.00000 0.00051 0.00051 3.99700 R2 2.61118 -0.00005 0.00000 -0.00010 -0.00010 2.61108 R3 2.04719 0.00000 0.00000 0.00000 0.00000 2.04718 R4 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 R5 2.60739 -0.00004 0.00000 -0.00007 -0.00007 2.60732 R6 2.05138 0.00001 0.00000 0.00002 0.00002 2.05141 R7 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04452 R8 2.66659 0.00002 0.00000 0.00006 0.00006 2.66665 R9 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R10 2.60743 -0.00005 0.00000 -0.00009 -0.00009 2.60734 R11 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R12 3.99612 0.00003 0.00000 0.00039 0.00039 3.99651 R13 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R14 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R15 2.04619 0.00000 0.00000 0.00000 0.00000 2.04618 R16 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.91793 -0.00001 0.00000 -0.00004 -0.00004 1.91789 A2 1.57198 0.00000 0.00000 0.00005 0.00005 1.57203 A3 1.56361 0.00001 0.00000 0.00019 0.00019 1.56381 A4 2.10573 0.00000 0.00000 0.00000 0.00000 2.10573 A5 2.11018 0.00000 0.00000 -0.00001 -0.00001 2.11017 A6 1.99340 0.00000 0.00000 -0.00007 -0.00007 1.99333 A7 1.74402 -0.00001 0.00000 -0.00004 -0.00004 1.74398 A8 1.52479 0.00002 0.00000 0.00026 0.00026 1.52505 A9 1.78153 0.00000 0.00000 -0.00002 -0.00002 1.78151 A10 2.12529 -0.00001 0.00000 -0.00004 -0.00004 2.12524 A11 2.11119 0.00000 0.00000 -0.00005 -0.00005 2.11115 A12 1.97861 0.00000 0.00000 0.00002 0.00002 1.97862 A13 2.10683 0.00000 0.00000 0.00003 0.00003 2.10686 A14 2.09686 0.00000 0.00000 -0.00002 -0.00002 2.09684 A15 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A16 2.10685 0.00000 0.00000 0.00001 0.00001 2.10686 A17 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A18 2.09685 0.00000 0.00000 -0.00002 -0.00002 2.09683 A19 1.74414 -0.00001 0.00000 -0.00002 -0.00002 1.74412 A20 2.12519 0.00000 0.00000 -0.00001 -0.00001 2.12518 A21 2.11114 0.00000 0.00000 -0.00002 -0.00002 2.11112 A22 1.52525 0.00001 0.00000 0.00007 0.00007 1.52532 A23 1.78128 0.00000 0.00000 0.00002 0.00002 1.78130 A24 1.97863 0.00000 0.00000 0.00001 0.00001 1.97863 A25 1.91785 0.00001 0.00000 0.00001 0.00001 1.91786 A26 2.11012 0.00000 0.00000 -0.00001 -0.00001 2.11011 A27 2.10573 0.00000 0.00000 0.00000 0.00000 2.10573 A28 1.56406 0.00000 0.00000 0.00001 0.00001 1.56407 A29 1.57194 0.00000 0.00000 0.00009 0.00009 1.57203 A30 1.99333 0.00000 0.00000 -0.00004 -0.00004 1.99329 D1 -0.90898 0.00000 0.00000 0.00008 0.00008 -0.90890 D2 1.21691 0.00000 0.00000 0.00008 0.00008 1.21699 D3 -3.08816 0.00000 0.00000 0.00015 0.00015 -3.08800 D4 1.23529 0.00000 0.00000 0.00009 0.00009 1.23538 D5 -2.92201 0.00000 0.00000 0.00009 0.00009 -2.92192 D6 -0.94389 0.00000 0.00000 0.00016 0.00016 -0.94373 D7 -3.05450 0.00000 0.00000 0.00002 0.00002 -3.05448 D8 -0.92861 0.00000 0.00000 0.00002 0.00002 -0.92859 D9 1.04951 0.00000 0.00000 0.00009 0.00009 1.04960 D10 0.00025 0.00000 0.00000 -0.00009 -0.00009 0.00015 D11 -1.78021 0.00000 0.00000 -0.00011 -0.00011 -1.78032 D12 1.78849 0.00000 0.00000 0.00003 0.00003 1.78852 D13 -1.78811 0.00000 0.00000 -0.00013 -0.00013 -1.78823 D14 2.71462 -0.00001 0.00000 -0.00014 -0.00014 2.71448 D15 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D16 1.78023 0.00001 0.00000 0.00011 0.00011 1.78034 D17 -0.00023 0.00001 0.00000 0.00010 0.00010 -0.00013 D18 -2.71471 0.00001 0.00000 0.00024 0.00024 -2.71448 D19 1.04050 0.00001 0.00000 0.00008 0.00008 1.04058 D20 -1.91887 0.00001 0.00000 0.00000 0.00000 -1.91887 D21 -0.58377 -0.00001 0.00000 -0.00020 -0.00020 -0.58397 D22 2.74005 -0.00001 0.00000 -0.00028 -0.00028 2.73977 D23 2.97167 0.00000 0.00000 0.00000 0.00000 2.97168 D24 0.01231 0.00000 0.00000 -0.00008 -0.00008 0.01223 D25 0.00018 0.00000 0.00000 -0.00011 -0.00011 0.00007 D26 -2.96237 0.00000 0.00000 -0.00015 -0.00015 -2.96252 D27 2.96276 0.00000 0.00000 -0.00003 -0.00003 2.96273 D28 0.00021 0.00000 0.00000 -0.00008 -0.00008 0.00013 D29 -1.04079 0.00000 0.00000 0.00002 0.00002 -1.04077 D30 0.58409 0.00000 0.00000 0.00008 0.00008 0.58417 D31 -2.97171 0.00000 0.00000 0.00001 0.00001 -2.97170 D32 1.91855 0.00000 0.00000 0.00007 0.00007 1.91862 D33 -2.73976 0.00000 0.00000 0.00014 0.00014 -2.73963 D34 -0.01238 0.00000 0.00000 0.00006 0.00006 -0.01232 D35 0.90859 0.00000 0.00000 0.00007 0.00007 0.90867 D36 3.05422 0.00000 0.00000 0.00007 0.00007 3.05429 D37 -1.23563 0.00000 0.00000 0.00003 0.00003 -1.23560 D38 -1.21729 0.00000 0.00000 0.00007 0.00007 -1.21721 D39 0.92834 0.00000 0.00000 0.00007 0.00007 0.92841 D40 2.92167 0.00000 0.00000 0.00003 0.00003 2.92170 D41 3.08767 0.00000 0.00000 0.00005 0.00005 3.08772 D42 -1.04989 0.00000 0.00000 0.00005 0.00005 -1.04984 D43 0.94344 0.00000 0.00000 0.00001 0.00001 0.94345 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000685 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-3.683369D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1148 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3818 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0833 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0828 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3798 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0855 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0819 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4111 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0897 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3798 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0897 -DE/DX = 0.0 ! ! R12 R(5,6) 2.1147 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0856 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0819 -DE/DX = 0.0 ! ! R15 R(6,14) 1.0828 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.8893 -DE/DX = 0.0 ! ! A2 A(2,1,9) 90.068 -DE/DX = 0.0 ! ! A3 A(2,1,10) 89.5884 -DE/DX = 0.0 ! ! A4 A(6,1,9) 120.6495 -DE/DX = 0.0 ! ! A5 A(6,1,10) 120.9044 -DE/DX = 0.0 ! ! A6 A(9,1,10) 114.2132 -DE/DX = 0.0 ! ! A7 A(1,2,3) 99.9252 -DE/DX = 0.0 ! ! A8 A(1,2,7) 87.3642 -DE/DX = 0.0 ! ! A9 A(1,2,8) 102.0741 -DE/DX = 0.0 ! ! A10 A(3,2,7) 121.7699 -DE/DX = 0.0 ! ! A11 A(3,2,8) 120.9624 -DE/DX = 0.0 ! ! A12 A(7,2,8) 113.3659 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.7123 -DE/DX = 0.0 ! ! A14 A(2,3,16) 120.1413 -DE/DX = 0.0 ! ! A15 A(4,3,16) 118.3419 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.7137 -DE/DX = 0.0 ! ! A17 A(3,4,11) 118.3409 -DE/DX = 0.0 ! ! A18 A(5,4,11) 120.1407 -DE/DX = 0.0 ! ! A19 A(4,5,6) 99.9318 -DE/DX = 0.0 ! ! A20 A(4,5,12) 121.7647 -DE/DX = 0.0 ! ! A21 A(4,5,13) 120.9597 -DE/DX = 0.0 ! ! A22 A(6,5,12) 87.3904 -DE/DX = 0.0 ! ! A23 A(6,5,13) 102.0598 -DE/DX = 0.0 ! ! A24 A(12,5,13) 113.3669 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.8847 -DE/DX = 0.0 ! ! A26 A(1,6,14) 120.901 -DE/DX = 0.0 ! ! A27 A(1,6,15) 120.6492 -DE/DX = 0.0 ! ! A28 A(5,6,14) 89.6142 -DE/DX = 0.0 ! ! A29 A(5,6,15) 90.0656 -DE/DX = 0.0 ! ! A30 A(14,6,15) 114.2095 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -52.0807 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 69.7237 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -176.9383 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 70.7768 -DE/DX = 0.0 ! ! D5 D(9,1,2,7) -167.4189 -DE/DX = 0.0 ! ! D6 D(9,1,2,8) -54.0808 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -175.0098 -DE/DX = 0.0 ! ! D8 D(10,1,2,7) -53.2055 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) 60.1326 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.0143 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) -101.9986 -DE/DX = 0.0 ! ! D12 D(2,1,6,15) 102.4732 -DE/DX = 0.0 ! ! D13 D(9,1,6,5) -102.4509 -DE/DX = 0.0 ! ! D14 D(9,1,6,14) 155.5362 -DE/DX = 0.0 ! ! D15 D(9,1,6,15) 0.0079 -DE/DX = 0.0 ! ! D16 D(10,1,6,5) 101.9994 -DE/DX = 0.0 ! ! D17 D(10,1,6,14) -0.0135 -DE/DX = 0.0 ! ! D18 D(10,1,6,15) -155.5417 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 59.6163 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -109.9429 -DE/DX = 0.0 ! ! D21 D(7,2,3,4) -33.4477 -DE/DX = 0.0 ! ! D22 D(7,2,3,16) 156.9931 -DE/DX = 0.0 ! ! D23 D(8,2,3,4) 170.2644 -DE/DX = 0.0 ! ! D24 D(8,2,3,16) 0.7051 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0102 -DE/DX = 0.0 ! ! D26 D(2,3,4,11) -169.7313 -DE/DX = 0.0 ! ! D27 D(16,3,4,5) 169.7534 -DE/DX = 0.0 ! ! D28 D(16,3,4,11) 0.0119 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -59.6327 -DE/DX = 0.0 ! ! D30 D(3,4,5,12) 33.4657 -DE/DX = 0.0 ! ! D31 D(3,4,5,13) -170.2665 -DE/DX = 0.0 ! ! D32 D(11,4,5,6) 109.9248 -DE/DX = 0.0 ! ! D33 D(11,4,5,12) -156.9768 -DE/DX = 0.0 ! ! D34 D(11,4,5,13) -0.7091 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 52.0585 -DE/DX = 0.0 ! ! D36 D(4,5,6,14) 174.9938 -DE/DX = 0.0 ! ! D37 D(4,5,6,15) -70.7965 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -69.7455 -DE/DX = 0.0 ! ! D39 D(12,5,6,14) 53.1899 -DE/DX = 0.0 ! ! D40 D(12,5,6,15) 167.3995 -DE/DX = 0.0 ! ! D41 D(13,5,6,1) 176.9104 -DE/DX = 0.0 ! ! D42 D(13,5,6,14) -60.1542 -DE/DX = 0.0 ! ! D43 D(13,5,6,15) 54.0554 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455697 -0.692431 -0.254180 2 6 0 0.381237 -1.409882 0.509709 3 6 0 1.261136 -0.704184 -0.284985 4 6 0 1.259441 0.706913 -0.285069 5 6 0 0.377989 1.410630 0.509699 6 6 0 -1.457325 0.689346 -0.253937 7 1 0 0.064710 -1.040061 1.479994 8 1 0 0.268855 -2.480444 0.401027 9 1 0 -1.291167 -1.244338 -1.171742 10 1 0 -1.982308 -1.249316 0.510671 11 1 0 1.844952 1.224854 -1.044206 12 1 0 0.062794 1.040240 1.480213 13 1 0 0.263096 2.480915 0.400877 14 1 0 -1.985447 1.244666 0.511016 15 1 0 -1.294222 1.241960 -1.171336 16 1 0 1.848043 -1.220825 -1.043932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114850 0.000000 3 C 2.717033 1.379772 0.000000 4 C 3.054684 2.425641 1.411098 0.000000 5 C 2.892885 2.820514 2.425677 1.379794 0.000000 6 C 1.381778 2.893134 3.054983 2.717001 2.114656 7 H 2.332347 1.085546 2.158564 2.755857 2.654337 8 H 2.569118 1.081917 2.147169 3.407526 3.894121 9 H 1.083324 2.377313 2.755423 3.331542 3.558396 10 H 1.082791 2.368993 3.383809 3.868975 3.556166 11 H 3.898000 3.391010 2.153705 1.089667 2.145021 12 H 2.883762 2.654502 2.755896 2.158539 1.085557 13 H 3.667898 3.894111 3.407543 2.147163 1.081921 14 H 2.149071 3.556377 3.869358 3.384114 2.369256 15 H 2.146886 3.558840 3.332109 2.755529 2.377103 16 H 3.437675 2.145009 1.089669 2.153718 3.391074 6 7 8 9 10 6 C 0.000000 7 H 2.883393 0.000000 8 H 3.668275 1.811228 0.000000 9 H 2.146883 2.985270 2.536775 0.000000 10 H 2.149103 2.274568 2.568157 1.818850 0.000000 11 H 3.437489 3.830233 4.278085 3.993547 4.815296 12 H 2.332630 2.080302 3.688132 3.753048 3.219398 13 H 2.568725 3.687970 4.961362 4.332017 4.355286 14 H 1.082796 3.219012 4.355505 3.083641 2.493984 15 H 1.083331 3.752848 4.332647 2.486300 3.083677 16 H 3.898500 3.095667 2.483623 3.141899 4.133907 11 12 13 14 15 11 H 0.000000 12 H 3.095620 0.000000 13 H 2.483591 1.811251 0.000000 14 H 4.134134 2.275176 2.568343 0.000000 15 H 3.141794 2.985447 2.536159 1.818820 0.000000 16 H 2.445681 3.830253 4.278131 4.815823 3.994417 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 -1.455696 -0.692432 -0.254180 2 6 0 0.381238 -1.409882 0.509709 3 6 0 1.261137 -0.704183 -0.284985 4 6 0 1.259441 0.706914 -0.285069 5 6 0 0.377988 1.410630 0.509699 6 6 0 -1.457325 0.689345 -0.253937 7 1 0 0.064711 -1.040061 1.479994 8 1 0 0.268857 -2.480444 0.401027 9 1 0 -1.291166 -1.244339 -1.171742 10 1 0 -1.982307 -1.249317 0.510671 11 1 0 1.844951 1.224855 -1.044206 12 1 0 0.062794 1.040240 1.480213 13 1 0 0.263095 2.480915 0.400877 14 1 0 -1.985448 1.244665 0.511016 15 1 0 -1.294223 1.241959 -1.171336 16 1 0 1.848044 -1.220824 -1.043932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992196 3.8660810 2.4555874 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RPM6|ZDO|C6H10|NS2214|21-Mar-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||Title Card Required||0,1|C,-1.455697,-0.692431,-0.25418|C,0.38 1237,-1.409882,0.509709|C,1.261136,-0.704184,-0.284985|C,1.259441,0.70 6913,-0.285069|C,0.377989,1.41063,0.509699|C,-1.457325,0.689346,-0.253 937|H,0.06471,-1.040061,1.479994|H,0.268855,-2.480444,0.401027|H,-1.29 1167,-1.244338,-1.171742|H,-1.982308,-1.249316,0.510671|H,1.844952,1.2 24854,-1.044206|H,0.062794,1.04024,1.480213|H,0.263096,2.480915,0.4008 77|H,-1.985447,1.244666,0.511016|H,-1.294222,1.24196,-1.171336|H,1.848 043,-1.220825,-1.043932||Version=EM64W-G09RevD.01|State=1-A|HF=0.11286 02|RMSD=2.320e-009|RMSF=1.960e-005|Dipole=-0.2091358,-0.0001945,0.0581 318|PG=C01 [X(C6H10)]||@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO 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 Tue Mar 21 14:19:59 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ns2214\Desktop\TS_COMP\Ex1\TS_optfreqpop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.455697,-0.692431,-0.25418 C,0,0.381237,-1.409882,0.509709 C,0,1.261136,-0.704184,-0.284985 C,0,1.259441,0.706913,-0.285069 C,0,0.377989,1.41063,0.509699 C,0,-1.457325,0.689346,-0.253937 H,0,0.06471,-1.040061,1.479994 H,0,0.268855,-2.480444,0.401027 H,0,-1.291167,-1.244338,-1.171742 H,0,-1.982308,-1.249316,0.510671 H,0,1.844952,1.224854,-1.044206 H,0,0.062794,1.04024,1.480213 H,0,0.263096,2.480915,0.400877 H,0,-1.985447,1.244666,0.511016 H,0,-1.294222,1.24196,-1.171336 H,0,1.848043,-1.220825,-1.043932 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1148 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3818 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0833 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0828 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3798 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0855 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0819 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4111 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(5,6) 2.1147 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0856 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0819 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.8893 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 90.068 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 89.5884 calculate D2E/DX2 analytically ! ! A4 A(6,1,9) 120.6495 calculate D2E/DX2 analytically ! ! A5 A(6,1,10) 120.9044 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 114.2132 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 99.9252 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 87.3642 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 102.0741 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 121.7699 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 120.9624 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 113.3659 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.7123 calculate D2E/DX2 analytically ! ! A14 A(2,3,16) 120.1413 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 118.3419 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.7137 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 118.3409 calculate D2E/DX2 analytically ! ! A18 A(5,4,11) 120.1407 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 99.9318 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 121.7647 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 120.9597 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 87.3904 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 102.0598 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 113.3669 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.8847 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 120.901 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 120.6492 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 89.6142 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 90.0656 calculate D2E/DX2 analytically ! ! A30 A(14,6,15) 114.2095 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -52.0807 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 69.7237 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -176.9383 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 70.7768 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,7) -167.4189 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,8) -54.0808 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) -175.0098 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,7) -53.2055 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) 60.1326 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 0.0143 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) -101.9986 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,15) 102.4732 calculate D2E/DX2 analytically ! ! D13 D(9,1,6,5) -102.4509 calculate D2E/DX2 analytically ! ! D14 D(9,1,6,14) 155.5362 calculate D2E/DX2 analytically ! ! D15 D(9,1,6,15) 0.0079 calculate D2E/DX2 analytically ! ! D16 D(10,1,6,5) 101.9994 calculate D2E/DX2 analytically ! ! D17 D(10,1,6,14) -0.0135 calculate D2E/DX2 analytically ! ! D18 D(10,1,6,15) -155.5417 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 59.6163 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,16) -109.9429 calculate D2E/DX2 analytically ! ! D21 D(7,2,3,4) -33.4477 calculate D2E/DX2 analytically ! ! D22 D(7,2,3,16) 156.9931 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,4) 170.2644 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,16) 0.7051 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0102 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,11) -169.7313 calculate D2E/DX2 analytically ! ! D27 D(16,3,4,5) 169.7534 calculate D2E/DX2 analytically ! ! D28 D(16,3,4,11) 0.0119 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -59.6327 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,12) 33.4657 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,13) -170.2665 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,6) 109.9248 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,12) -156.9768 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,13) -0.7091 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) 52.0585 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,14) 174.9938 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,15) -70.7965 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) -69.7455 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,14) 53.1899 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,15) 167.3995 calculate D2E/DX2 analytically ! ! D41 D(13,5,6,1) 176.9104 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,14) -60.1542 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,15) 54.0554 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 -1.455697 -0.692431 -0.254180 2 6 0 0.381237 -1.409882 0.509709 3 6 0 1.261136 -0.704184 -0.284985 4 6 0 1.259441 0.706913 -0.285069 5 6 0 0.377989 1.410630 0.509699 6 6 0 -1.457325 0.689346 -0.253937 7 1 0 0.064710 -1.040061 1.479994 8 1 0 0.268855 -2.480444 0.401027 9 1 0 -1.291167 -1.244338 -1.171742 10 1 0 -1.982308 -1.249316 0.510671 11 1 0 1.844952 1.224854 -1.044206 12 1 0 0.062794 1.040240 1.480213 13 1 0 0.263096 2.480915 0.400877 14 1 0 -1.985447 1.244666 0.511016 15 1 0 -1.294222 1.241960 -1.171336 16 1 0 1.848043 -1.220825 -1.043932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114850 0.000000 3 C 2.717033 1.379772 0.000000 4 C 3.054684 2.425641 1.411098 0.000000 5 C 2.892885 2.820514 2.425677 1.379794 0.000000 6 C 1.381778 2.893134 3.054983 2.717001 2.114656 7 H 2.332347 1.085546 2.158564 2.755857 2.654337 8 H 2.569118 1.081917 2.147169 3.407526 3.894121 9 H 1.083324 2.377313 2.755423 3.331542 3.558396 10 H 1.082791 2.368993 3.383809 3.868975 3.556166 11 H 3.898000 3.391010 2.153705 1.089667 2.145021 12 H 2.883762 2.654502 2.755896 2.158539 1.085557 13 H 3.667898 3.894111 3.407543 2.147163 1.081921 14 H 2.149071 3.556377 3.869358 3.384114 2.369256 15 H 2.146886 3.558840 3.332109 2.755529 2.377103 16 H 3.437675 2.145009 1.089669 2.153718 3.391074 6 7 8 9 10 6 C 0.000000 7 H 2.883393 0.000000 8 H 3.668275 1.811228 0.000000 9 H 2.146883 2.985270 2.536775 0.000000 10 H 2.149103 2.274568 2.568157 1.818850 0.000000 11 H 3.437489 3.830233 4.278085 3.993547 4.815296 12 H 2.332630 2.080302 3.688132 3.753048 3.219398 13 H 2.568725 3.687970 4.961362 4.332017 4.355286 14 H 1.082796 3.219012 4.355505 3.083641 2.493984 15 H 1.083331 3.752848 4.332647 2.486300 3.083677 16 H 3.898500 3.095667 2.483623 3.141899 4.133907 11 12 13 14 15 11 H 0.000000 12 H 3.095620 0.000000 13 H 2.483591 1.811251 0.000000 14 H 4.134134 2.275176 2.568343 0.000000 15 H 3.141794 2.985447 2.536159 1.818820 0.000000 16 H 2.445681 3.830253 4.278131 4.815823 3.994417 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 -1.455696 -0.692432 -0.254180 2 6 0 0.381238 -1.409882 0.509709 3 6 0 1.261137 -0.704183 -0.284985 4 6 0 1.259441 0.706914 -0.285069 5 6 0 0.377988 1.410630 0.509699 6 6 0 -1.457325 0.689345 -0.253937 7 1 0 0.064711 -1.040061 1.479994 8 1 0 0.268857 -2.480444 0.401027 9 1 0 -1.291166 -1.244339 -1.171742 10 1 0 -1.982307 -1.249317 0.510671 11 1 0 1.844951 1.224855 -1.044206 12 1 0 0.062794 1.040240 1.480213 13 1 0 0.263095 2.480915 0.400877 14 1 0 -1.985448 1.244665 0.511016 15 1 0 -1.294223 1.241959 -1.171336 16 1 0 1.848044 -1.220824 -1.043932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992196 3.8660810 2.4555874 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.750867525463 -1.308506778559 -0.480330752781 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 0.720435496282 -2.664290537867 0.963210253143 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.383202807043 -1.330713558139 -0.538543766304 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 2.379998073917 1.335873316819 -0.538702503300 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 0.714294373107 2.665704692858 0.963191355882 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 -2.753945612709 1.302673326260 -0.479871549331 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 0.122285720886 -1.965430499194 2.796783173990 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 0.508065543802 -4.687359657337 0.757831037569 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 -2.439950240517 -2.351459667307 -2.214271642724 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 -3.746017443914 -2.360867530842 0.965028169683 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 3.486452907059 2.314640643343 -1.973263530640 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 0.118662577049 1.965768662536 2.797197024013 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 0.497176819059 4.688250092865 0.757547578649 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -3.751952205747 2.352075425839 0.965680125199 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 -2.445726256385 2.346962633867 -2.213504413914 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 3.492296905648 -2.307022871997 -1.972745745680 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 144.0470548810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ns2214\Desktop\TS_COMP\Ex1\TS_optfreqpop.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) = 0.112860211544 A.U. after 2 cycles NFock= 1 Conv=0.17D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-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=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.51D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.21D-08 Max=3.60D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.80D-09 Max=9.41D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.27705 0.50613 -0.11947 -0.12808 -0.40898 2 1PX 0.04586 -0.04499 -0.03290 0.05747 0.03657 3 1PY 0.06290 0.14397 0.08511 -0.08311 0.27846 4 1PZ 0.01259 -0.00506 -0.01093 0.06221 0.00321 5 2 C 1S 0.34936 -0.08939 -0.47055 0.36869 0.04135 6 1PX 0.04134 -0.11781 -0.05600 -0.05842 0.16479 7 1PY 0.09851 -0.03996 0.01106 -0.08500 0.02323 8 1PZ -0.05783 0.03550 0.05754 0.12102 -0.05072 9 3 C 1S 0.42076 -0.30413 -0.28777 -0.26959 0.18325 10 1PX -0.08927 -0.01574 0.08289 -0.14967 0.01618 11 1PY 0.06841 -0.06943 0.20475 -0.20410 -0.12117 12 1PZ 0.05898 -0.01161 -0.06469 0.17737 0.00871 13 4 C 1S 0.42075 -0.30401 0.28789 -0.26960 -0.18323 14 1PX -0.08910 -0.01595 -0.08335 -0.15013 -0.01587 15 1PY -0.06862 0.06948 0.20454 0.20376 -0.12117 16 1PZ 0.05899 -0.01160 0.06469 0.17736 -0.00870 17 5 C 1S 0.34936 -0.08920 0.47061 0.36867 -0.04133 18 1PX 0.04157 -0.11789 0.05603 -0.05857 -0.16483 19 1PY -0.09841 0.03969 0.01119 0.08486 0.02292 20 1PZ -0.05783 0.03546 -0.05756 0.12102 0.05070 21 6 C 1S 0.27705 0.50619 0.11927 -0.12807 0.40899 22 1PX 0.04601 -0.04465 0.03275 0.05730 -0.03727 23 1PY -0.06280 -0.14404 0.08524 0.08323 0.27838 24 1PZ 0.01256 -0.00511 0.01093 0.06221 -0.00314 25 7 H 1S 0.16156 -0.00773 -0.17524 0.23630 -0.03403 26 8 H 1S 0.12144 -0.01633 -0.22679 0.21653 -0.00732 27 9 H 1S 0.11893 0.19660 -0.08212 -0.05945 -0.27192 28 10 H 1S 0.11323 0.21066 -0.07941 -0.01904 -0.28970 29 11 H 1S 0.13871 -0.12362 0.13521 -0.18305 -0.11912 30 12 H 1S 0.16154 -0.00769 0.17525 0.23628 0.03398 31 13 H 1S 0.12145 -0.01623 0.22682 0.21651 0.00738 32 14 H 1S 0.11321 0.21070 0.07929 -0.01906 0.28969 33 15 H 1S 0.11893 0.19664 0.08206 -0.05943 0.27194 34 16 H 1S 0.13871 -0.12368 -0.13516 -0.18305 0.11915 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S -0.14386 0.01040 -0.00305 -0.02078 0.02204 2 1PX 0.03169 -0.00547 -0.20012 0.11016 0.11498 3 1PY 0.09373 -0.09569 -0.04500 -0.19070 0.56152 4 1PZ 0.04977 -0.13635 0.42615 -0.22201 -0.02990 5 2 C 1S 0.23980 0.06013 -0.00927 -0.00422 0.02875 6 1PX -0.14982 0.01596 -0.08307 -0.24100 -0.00980 7 1PY -0.11934 -0.34621 -0.09887 -0.04837 -0.04947 8 1PZ 0.25298 -0.15534 0.15874 0.30671 0.14784 9 3 C 1S -0.28057 0.00136 0.02507 -0.01989 -0.01982 10 1PX -0.07067 0.13058 0.20765 0.18609 0.14052 11 1PY 0.16656 -0.29710 0.03821 0.28632 -0.05507 12 1PZ 0.11736 -0.23158 -0.13239 -0.16014 -0.07097 13 4 C 1S 0.28060 0.00137 0.02504 -0.01991 -0.01972 14 1PX 0.07025 0.12985 0.20771 0.18677 0.14011 15 1PY 0.16669 0.29739 -0.03774 -0.28591 0.05538 16 1PZ -0.11744 -0.23163 -0.13235 -0.16014 -0.07066 17 5 C 1S -0.23981 0.06011 -0.00920 -0.00425 0.02883 18 1PX 0.15001 0.01513 -0.08323 -0.24103 -0.00975 19 1PY -0.11900 0.34623 0.09868 0.04791 0.04861 20 1PZ -0.25301 -0.15539 0.15882 0.30672 0.14801 21 6 C 1S 0.14383 0.01032 -0.00306 -0.02076 0.02208 22 1PX -0.03197 -0.00567 -0.20023 0.10970 0.11634 23 1PY 0.09366 0.09567 0.04437 0.19106 -0.56123 24 1PZ -0.04967 -0.13633 0.42615 -0.22197 -0.03001 25 7 H 1S 0.24390 -0.14807 0.10458 0.23684 0.10517 26 8 H 1S 0.18744 0.26313 0.05774 0.03524 0.03421 27 9 H 1S -0.12480 0.11918 -0.24208 0.19873 -0.17002 28 10 H 1S -0.07765 -0.02119 0.28216 -0.07454 -0.25524 29 11 H 1S 0.25961 0.24390 0.13832 0.04721 0.10210 30 12 H 1S -0.24392 -0.14808 0.10464 0.23679 0.10549 31 13 H 1S -0.18742 0.26313 0.05776 0.03528 0.03360 32 14 H 1S 0.07770 -0.02126 0.28214 -0.07455 -0.25519 33 15 H 1S 0.12475 0.11915 -0.24206 0.19876 -0.17006 34 16 H 1S -0.25958 0.24388 0.13838 0.04721 0.10233 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 1 1 C 1S 0.02234 0.01009 -0.00107 0.00362 -0.00036 2 1PX -0.00007 -0.30271 -0.12033 -0.16846 0.15855 3 1PY -0.00302 -0.03458 0.00151 0.10839 0.00123 4 1PZ 0.04557 -0.19062 0.26919 -0.04915 -0.37567 5 2 C 1S 0.05077 -0.00675 -0.05272 0.00575 -0.01049 6 1PX 0.08676 0.31319 -0.11269 0.07452 -0.10621 7 1PY 0.48478 0.04674 0.01152 -0.32980 0.05683 8 1PZ 0.11762 0.22528 0.29546 -0.03732 0.23678 9 3 C 1S 0.06364 0.02285 0.06567 0.04696 0.02030 10 1PX -0.14280 0.28387 0.25233 0.04176 0.14723 11 1PY 0.00386 -0.18415 -0.02587 0.38724 0.00556 12 1PZ 0.20117 0.27716 -0.20551 0.19831 -0.13759 13 4 C 1S -0.06369 0.02335 -0.06548 0.04695 -0.02030 14 1PX 0.14284 0.28553 -0.24994 0.04272 -0.14721 15 1PY 0.00426 0.18509 -0.02494 -0.38711 0.00520 16 1PZ -0.20148 0.27537 0.20779 0.19834 0.13763 17 5 C 1S -0.05073 -0.00726 0.05264 0.00574 0.01051 18 1PX -0.08810 0.31249 0.11505 0.07374 0.10600 19 1PY 0.48462 -0.04576 0.01132 0.33004 0.05710 20 1PZ -0.11754 0.22747 -0.29375 -0.03741 -0.23683 21 6 C 1S -0.02233 0.01004 0.00114 0.00357 0.00034 22 1PX 0.00046 -0.30381 0.11801 -0.16817 -0.15851 23 1PY -0.00401 0.03390 0.00218 -0.10880 0.00073 24 1PZ -0.04542 -0.18851 -0.27067 -0.04926 0.37571 25 7 H 1S 0.18675 0.09049 0.20076 -0.15851 0.18456 26 8 H 1S -0.34731 -0.08473 -0.05414 0.26969 -0.06256 27 9 H 1S -0.02471 0.09248 -0.19952 -0.03135 0.27935 28 10 H 1S 0.03475 0.02418 0.20560 -0.00879 -0.28235 29 11 H 1S 0.12705 0.05550 -0.27235 -0.22250 -0.16198 30 12 H 1S -0.18662 0.09197 -0.20007 -0.15852 -0.18459 31 13 H 1S 0.34737 -0.08496 0.05343 0.26974 0.06263 32 14 H 1S -0.03519 0.02584 -0.20540 -0.00886 0.28235 33 15 H 1S 0.02430 0.09093 0.20024 -0.03131 -0.27936 34 16 H 1S -0.12687 0.05328 0.27280 -0.22251 0.16197 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S 0.02617 0.07487 0.04540 -0.07000 0.05842 2 1PX -0.21425 0.47916 0.21463 -0.48713 0.34849 3 1PY -0.02377 -0.09923 -0.04195 0.06964 -0.05586 4 1PZ -0.10752 0.18662 0.09104 -0.19693 0.14643 5 2 C 1S -0.05783 -0.04402 -0.08126 0.01815 -0.04919 6 1PX 0.46838 0.03177 0.47989 0.03073 0.34798 7 1PY -0.15971 -0.03703 -0.14406 0.00633 -0.09771 8 1PZ 0.26434 -0.04454 0.28385 0.02186 0.18002 9 3 C 1S -0.00042 0.00637 -0.00424 -0.01677 -0.05368 10 1PX 0.20927 0.34009 -0.22867 -0.34377 -0.30366 11 1PY -0.03517 -0.02113 0.04705 0.00890 0.00253 12 1PZ 0.25643 0.29470 -0.20886 -0.29272 -0.29859 13 4 C 1S 0.00052 0.00639 -0.00427 0.01678 0.05367 14 1PX -0.20397 0.34332 -0.22918 0.34336 0.30374 15 1PY -0.03537 0.02253 -0.04764 0.00968 0.00330 16 1PZ -0.25185 0.29852 -0.20930 0.29226 0.29855 17 5 C 1S 0.05718 -0.04493 -0.08126 -0.01828 0.04927 18 1PX -0.46748 0.03876 0.47963 -0.02978 -0.34789 19 1PY -0.16026 0.03952 0.14521 0.00652 -0.09862 20 1PZ -0.26477 -0.04047 0.28368 -0.02128 -0.17997 21 6 C 1S -0.02502 0.07530 0.04527 0.07014 -0.05847 22 1PX 0.22153 0.47556 0.21349 0.48731 -0.34844 23 1PY -0.02168 0.10066 0.04231 0.07084 -0.05667 24 1PZ 0.11037 0.18501 0.09061 0.19712 -0.14649 25 7 H 1S -0.00735 -0.09701 0.01191 0.07275 0.01728 26 8 H 1S 0.04135 0.00843 0.00710 0.00184 -0.02126 27 9 H 1S 0.07584 0.02293 0.04270 0.03129 -0.00193 28 10 H 1S 0.05225 0.00970 0.04851 0.04305 0.00082 29 11 H 1S 0.05366 -0.00704 -0.03353 -0.01103 -0.00103 30 12 H 1S 0.00585 -0.09709 0.01208 -0.07273 -0.01731 31 13 H 1S -0.04123 0.00902 0.00710 -0.00187 0.02128 32 14 H 1S -0.05207 0.01049 0.04858 -0.04300 -0.00081 33 15 H 1S -0.07549 0.02406 0.04279 -0.03122 0.00191 34 16 H 1S -0.05373 -0.00628 -0.03352 0.01093 0.00102 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.01089 0.00311 0.20519 -0.02481 0.01632 2 1PX 0.00019 0.01143 0.06719 0.17219 0.00053 3 1PY 0.02357 -0.00182 0.62755 0.02217 -0.01613 4 1PZ 0.00049 -0.00454 0.02648 -0.39925 -0.04777 5 2 C 1S 0.03957 -0.14401 -0.02923 -0.01879 0.14541 6 1PX 0.12971 -0.22020 -0.00106 -0.00918 0.10871 7 1PY 0.22607 -0.08949 0.00192 -0.04005 0.40408 8 1PZ -0.02698 0.31180 -0.00557 -0.01829 0.07998 9 3 C 1S 0.14342 0.07208 -0.00621 0.02419 -0.24190 10 1PX 0.05646 -0.29665 0.00668 -0.00120 0.07206 11 1PY 0.56929 -0.06267 -0.03700 -0.01731 0.15078 12 1PZ -0.04736 0.29514 0.00633 0.00462 -0.06963 13 4 C 1S -0.14340 0.07222 0.00623 0.02410 -0.24208 14 1PX -0.05787 -0.29675 -0.00658 -0.00118 0.07257 15 1PY 0.56918 0.06189 -0.03700 0.01723 -0.15064 16 1PZ 0.04734 0.29522 -0.00633 0.00457 -0.06977 17 5 C 1S -0.03957 -0.14404 0.02921 -0.01865 0.14553 18 1PX -0.13029 -0.22037 0.00106 -0.00923 0.10987 19 1PY 0.22578 0.08900 0.00194 0.04005 -0.40385 20 1PZ 0.02705 0.31192 0.00553 -0.01836 0.07984 21 6 C 1S -0.01087 0.00310 -0.20513 -0.02511 0.01618 22 1PX -0.00026 0.01142 -0.06902 0.17215 0.00051 23 1PY 0.02359 0.00191 0.62745 -0.02048 0.01634 24 1PZ -0.00048 -0.00453 -0.02553 -0.39936 -0.04779 25 7 H 1S -0.07525 -0.20584 0.01962 0.03870 -0.28619 26 8 H 1S 0.24690 0.04554 0.02658 -0.02821 0.29816 27 9 H 1S 0.00327 -0.00749 0.16699 -0.36549 -0.06346 28 10 H 1S 0.00905 0.00539 0.16507 0.41258 0.02800 29 11 H 1S -0.11076 0.31072 0.01450 -0.02079 0.16609 30 12 H 1S 0.07519 -0.20590 -0.01957 0.03869 -0.28607 31 13 H 1S -0.24691 0.04560 -0.02659 -0.02833 0.29808 32 14 H 1S -0.00908 0.00535 -0.16586 0.41228 0.02803 33 15 H 1S -0.00329 -0.00749 -0.16633 -0.36589 -0.06347 34 16 H 1S 0.11080 0.31075 -0.01454 -0.02084 0.16611 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S -0.00714 0.08913 0.09926 0.47081 -0.02677 2 1PX 0.01918 -0.03853 -0.02240 -0.13189 -0.00492 3 1PY -0.00762 0.02376 -0.06796 0.03085 -0.04027 4 1PZ 0.00281 0.01454 -0.01953 0.06231 0.02910 5 2 C 1S -0.21348 0.16673 0.39959 0.00827 -0.18666 6 1PX -0.23211 -0.01963 -0.04581 0.01075 0.05046 7 1PY -0.03912 0.11579 -0.14273 -0.01541 0.36985 8 1PZ 0.34128 0.15114 0.14477 0.01118 0.00771 9 3 C 1S 0.35239 -0.34019 -0.00630 0.07390 -0.15144 10 1PX -0.24865 -0.13165 0.05824 0.04259 0.07898 11 1PY -0.03151 -0.05546 0.03314 -0.00473 -0.28436 12 1PZ 0.17394 0.15573 -0.08045 -0.07043 -0.10159 13 4 C 1S -0.35226 0.34012 -0.00613 -0.07380 0.15138 14 1PX 0.24860 0.13172 0.05832 -0.04259 -0.07831 15 1PY -0.03085 -0.05522 -0.03315 -0.00475 -0.28456 16 1PZ -0.17385 -0.15568 -0.08053 0.07044 0.10168 17 5 C 1S 0.21338 -0.16684 0.39965 -0.00833 0.18654 18 1PX 0.23200 0.01933 -0.04607 -0.01077 -0.05128 19 1PY -0.03838 0.11584 0.14279 -0.01539 0.36968 20 1PZ -0.34133 -0.15135 0.14477 -0.01115 -0.00783 21 6 C 1S 0.00714 -0.08909 0.09923 -0.47074 0.02678 22 1PX -0.01922 0.03849 -0.02256 0.13188 0.00500 23 1PY -0.00767 0.02389 0.06792 0.03125 -0.04024 24 1PZ -0.00268 -0.01454 -0.01963 -0.06231 -0.02909 25 7 H 1S -0.20127 -0.31407 -0.32112 0.00312 0.02474 26 8 H 1S 0.14845 0.00146 -0.38443 -0.00015 0.43432 27 9 H 1S 0.00446 -0.03605 -0.10354 -0.25311 0.01883 28 10 H 1S 0.00307 -0.07175 -0.07828 -0.40771 -0.02323 29 11 H 1S 0.04833 -0.39970 -0.05186 0.11431 0.11031 30 12 H 1S 0.20137 0.31429 -0.32110 -0.00308 -0.02461 31 13 H 1S -0.14862 -0.00143 -0.38458 0.00016 -0.43419 32 14 H 1S -0.00319 0.07174 -0.07819 0.40767 0.02320 33 15 H 1S -0.00433 0.03599 -0.10360 0.25301 -0.01881 34 16 H 1S -0.04833 0.39981 -0.05174 -0.11439 -0.11023 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24461 0.24928 1 1 C 1S -0.04519 0.10731 -0.35917 0.06493 2 1PX 0.00372 0.16407 0.05172 0.01037 3 1PY 0.03332 0.00574 0.27300 -0.01631 4 1PZ 0.00752 -0.45117 0.04784 0.00109 5 2 C 1S 0.09242 0.00132 0.10161 -0.31174 6 1PX 0.12687 0.00459 -0.04628 0.02373 7 1PY -0.14315 0.02434 0.01127 -0.08965 8 1PZ -0.22867 0.01043 0.05695 -0.17363 9 3 C 1S -0.29812 -0.01266 0.01761 -0.06277 10 1PX -0.06836 0.01037 0.03848 -0.19808 11 1PY 0.24340 -0.02365 -0.01497 0.05186 12 1PZ 0.12815 -0.01401 -0.02857 0.26124 13 4 C 1S -0.29825 0.01262 0.01772 0.06276 14 1PX -0.06780 -0.01025 0.03863 0.19787 15 1PY -0.24348 -0.02370 0.01511 0.05229 16 1PZ 0.12827 0.01398 -0.02883 -0.26124 17 5 C 1S 0.09242 -0.00108 0.10185 0.31159 18 1PX 0.12644 -0.00469 -0.04625 -0.02338 19 1PY 0.14333 0.02435 -0.01141 -0.08964 20 1PZ -0.22867 -0.01039 0.05710 0.17358 21 6 C 1S -0.04523 -0.10779 -0.35919 -0.06466 22 1PX 0.00386 -0.16399 0.05269 -0.01037 23 1PY -0.03330 0.00482 -0.27284 -0.01611 24 1PZ 0.00742 0.45117 0.04714 -0.00112 25 7 H 1S 0.17202 -0.01607 -0.12835 0.38450 26 8 H 1S -0.19922 0.02422 -0.06155 0.10423 27 9 H 1S 0.04579 -0.42608 0.37448 -0.05687 28 10 H 1S 0.04090 0.27136 0.33113 -0.05610 29 11 H 1S 0.39645 0.01092 -0.05161 -0.28371 30 12 H 1S 0.17193 0.01587 -0.12862 -0.38431 31 13 H 1S -0.19915 -0.02442 -0.06166 -0.10415 32 14 H 1S 0.04101 -0.27086 0.33162 0.05583 33 15 H 1S 0.04573 0.42652 0.37398 0.05659 34 16 H 1S 0.39631 -0.01093 -0.05130 0.28375 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11902 2 1PX -0.01107 1.02282 3 1PY -0.05839 0.00967 1.02278 4 1PZ -0.00610 -0.03903 0.00810 1.11570 5 2 C 1S 0.01368 0.13448 -0.01925 0.04799 1.12398 6 1PX -0.10894 -0.39990 0.08529 -0.17378 -0.03114 7 1PY 0.04808 0.14855 -0.01704 0.05773 -0.03053 8 1PZ -0.06670 -0.22213 0.04966 -0.09433 0.03544 9 3 C 1S -0.00181 -0.00221 0.00067 0.00572 0.29854 10 1PX 0.02102 -0.00767 -0.02389 0.00272 -0.36382 11 1PY -0.00426 -0.00050 0.00596 -0.00784 -0.23927 12 1PZ 0.02368 -0.01319 -0.02098 0.00324 0.25175 13 4 C 1S -0.00624 -0.01329 0.00010 -0.00547 -0.00277 14 1PX 0.03930 0.21620 -0.02904 0.08627 -0.00710 15 1PY 0.00583 0.02348 -0.00579 0.01120 0.00747 16 1PZ 0.02946 0.17259 -0.02441 0.06741 -0.01580 17 5 C 1S -0.00427 -0.03246 0.00088 -0.01398 -0.03375 18 1PX -0.00869 0.00862 0.02249 0.00303 0.04134 19 1PY 0.00407 0.00736 0.01021 0.00282 0.02950 20 1PZ -0.01255 -0.01820 0.01453 -0.00980 0.01849 21 6 C 1S 0.30556 0.07338 0.49440 0.03036 -0.00427 22 1PX 0.07449 0.66178 -0.05023 0.22471 -0.03245 23 1PY -0.49425 0.05328 -0.64642 0.02020 -0.00095 24 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11 1PY 0.99302 12 1PZ 0.02304 1.05066 13 4 C 1S 0.48759 0.03086 1.10057 14 1PX 0.01482 0.24243 0.05275 1.00951 15 1PY -0.64804 -0.01617 0.02905 0.02695 0.99315 16 1PZ 0.01687 0.31146 -0.03461 -0.00519 -0.02304 17 5 C 1S -0.00749 -0.01581 0.29853 -0.36439 0.23842 18 1PX -0.02567 -0.02077 0.33432 0.19567 0.30696 19 1PY 0.01552 0.00111 -0.25572 0.34446 -0.06577 20 1PZ 0.00067 -0.01488 -0.27034 0.51686 -0.18014 21 6 C 1S -0.00574 0.02947 -0.00181 0.02102 0.00432 22 1PX -0.02292 0.17250 -0.00221 -0.00769 0.00047 23 1PY -0.00577 0.02481 -0.00068 0.02387 0.00601 24 1PZ -0.01098 0.06740 0.00571 0.00271 0.00784 25 7 H 1S 0.00611 0.00067 -0.01653 -0.03882 0.01704 26 8 H 1S 0.00254 -0.00266 0.04892 0.00317 -0.06704 27 9 H 1S -0.00425 0.02078 0.00161 -0.00247 0.00098 28 10 H 1S -0.00790 0.03352 0.00203 -0.00863 -0.00213 29 11 H 1S -0.01995 -0.01001 0.56720 0.42504 0.38054 30 12 H 1S -0.01713 -0.03439 0.00167 0.02993 -0.00603 31 13 H 1S 0.06705 0.00970 -0.01343 0.01605 -0.00250 32 14 H 1S 0.00211 -0.00719 0.00802 0.03159 0.00799 33 15 H 1S -0.00099 -0.00103 0.00072 0.02824 0.00433 34 16 H 1S -0.37960 -0.56403 -0.01954 -0.00768 0.01994 16 17 18 19 20 16 1PZ 1.05071 17 5 C 1S 0.25173 1.12398 18 1PX 0.62780 -0.03122 0.98515 19 1PY -0.12698 0.03045 0.00281 1.08813 20 1PZ 0.07691 0.03544 -0.02433 -0.04796 1.07116 21 6 C 1S 0.02368 0.01372 -0.10892 -0.04837 -0.06669 22 1PX -0.01323 0.13449 -0.39945 -0.14947 -0.22189 23 1PY 0.02094 0.01957 -0.08619 -0.01759 -0.05014 24 1PZ 0.00324 0.04803 -0.17371 -0.05814 -0.09425 25 7 H 1S -0.03438 0.00452 -0.00083 -0.01641 0.00243 26 8 H 1S 0.00972 0.01343 -0.01321 -0.00997 -0.00218 27 9 H 1S -0.00103 0.00881 -0.03337 -0.01344 -0.01841 28 10 H 1S -0.00718 0.00896 -0.03437 -0.01421 -0.02079 29 11 H 1S -0.56415 -0.01270 -0.01421 0.00700 0.02011 30 12 H 1S 0.00068 0.55216 -0.24647 -0.30681 0.70770 31 13 H 1S -0.00266 0.55287 -0.07371 0.80664 -0.10561 32 14 H 1S 0.03352 -0.00044 -0.02490 -0.00042 -0.01253 33 15 H 1S 0.02079 0.00667 -0.01391 -0.00274 -0.01082 34 16 H 1S -0.01000 0.03982 0.05912 -0.02662 -0.02002 21 22 23 24 25 21 6 C 1S 1.11901 22 1PX -0.01119 1.02287 23 1PY 0.05837 -0.00965 1.02274 24 1PZ -0.00606 -0.03898 -0.00821 1.11573 25 7 H 1S -0.00850 -0.05382 -0.00740 -0.01924 0.85078 26 8 H 1S 0.00903 -0.00540 -0.01367 -0.00214 -0.00634 27 9 H 1S -0.00744 -0.01684 0.01201 0.00266 0.00104 28 10 H 1S -0.00971 -0.01900 0.01500 -0.01895 0.00613 29 11 H 1S 0.00421 0.02530 0.00145 0.00860 0.00759 30 12 H 1S 0.00532 0.02225 -0.00132 0.01236 0.04885 31 13 H 1S -0.00498 -0.00255 0.00106 -0.00024 0.00060 32 14 H 1S 0.55474 -0.38427 0.39803 0.59527 0.00585 33 15 H 1S 0.55445 0.14389 0.39681 -0.69504 0.00253 34 16 H 1S 0.00346 0.00329 0.00007 0.00160 0.07759 26 27 28 29 30 26 8 H 1S 0.86533 27 9 H 1S 0.00619 0.85613 28 10 H 1S 0.00682 -0.01061 0.86255 29 11 H 1S -0.01274 0.00308 0.00247 0.86249 30 12 H 1S 0.00059 0.00253 0.00584 0.07758 0.85080 31 13 H 1S 0.00219 -0.00233 -0.00197 -0.01991 -0.00635 32 14 H 1S -0.00197 0.07692 -0.02605 0.00014 0.00610 33 15 H 1S -0.00233 -0.02616 0.07692 0.00670 0.00105 34 16 H 1S -0.01991 0.00670 0.00015 -0.01510 0.00759 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S 0.00681 0.86255 33 15 H 1S 0.00619 -0.01060 0.85613 34 16 H 1S -0.01274 0.00247 0.00308 0.86250 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11902 2 1PX 0.00000 1.02282 3 1PY 0.00000 0.00000 1.02278 4 1PZ 0.00000 0.00000 0.00000 1.11570 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12398 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 0.98523 7 1PY 0.00000 1.08813 8 1PZ 0.00000 0.00000 1.07117 9 3 C 1S 0.00000 0.00000 0.00000 1.10056 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00960 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 0.99302 12 1PZ 0.00000 1.05066 13 4 C 1S 0.00000 0.00000 1.10057 14 1PX 0.00000 0.00000 0.00000 1.00951 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99315 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 1.05071 17 5 C 1S 0.00000 1.12398 18 1PX 0.00000 0.00000 0.98515 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 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 1.11901 22 1PX 0.00000 1.02287 23 1PY 0.00000 0.00000 1.02274 24 1PZ 0.00000 0.00000 0.00000 1.11573 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85078 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 0.86533 27 9 H 1S 0.00000 0.85613 28 10 H 1S 0.00000 0.00000 0.86255 29 11 H 1S 0.00000 0.00000 0.00000 0.86249 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 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 0.86534 32 14 H 1S 0.00000 0.86255 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86250 Gross orbital populations: 1 1 1 C 1S 1.11902 2 1PX 1.02282 3 1PY 1.02278 4 1PZ 1.11570 5 2 C 1S 1.12398 6 1PX 0.98523 7 1PY 1.08813 8 1PZ 1.07117 9 3 C 1S 1.10056 10 1PX 1.00960 11 1PY 0.99302 12 1PZ 1.05066 13 4 C 1S 1.10057 14 1PX 1.00951 15 1PY 0.99315 16 1PZ 1.05071 17 5 C 1S 1.12398 18 1PX 0.98515 19 1PY 1.08813 20 1PZ 1.07116 21 6 C 1S 1.11901 22 1PX 1.02287 23 1PY 1.02274 24 1PZ 1.11573 25 7 H 1S 0.85078 26 8 H 1S 0.86533 27 9 H 1S 0.85613 28 10 H 1S 0.86255 29 11 H 1S 0.86249 30 12 H 1S 0.85080 31 13 H 1S 0.86534 32 14 H 1S 0.86255 33 15 H 1S 0.85613 34 16 H 1S 0.86250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280326 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268509 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153849 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153941 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268418 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280356 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 0.850782 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865332 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856133 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862545 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862493 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850797 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 0.865340 0.000000 0.000000 0.000000 14 H 0.000000 0.862547 0.000000 0.000000 15 H 0.000000 0.000000 0.856133 0.000000 16 H 0.000000 0.000000 0.000000 0.862498 Mulliken charges: 1 1 C -0.280326 2 C -0.268509 3 C -0.153849 4 C -0.153941 5 C -0.268418 6 C -0.280356 7 H 0.149218 8 H 0.134668 9 H 0.143867 10 H 0.137455 11 H 0.137507 12 H 0.149203 13 H 0.134660 14 H 0.137453 15 H 0.143867 16 H 0.137502 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000996 2 C 0.015377 3 C -0.016348 4 C -0.016434 5 C 0.015446 6 C 0.000964 APT charges: 1 1 C -0.303736 2 C -0.219888 3 C -0.194226 4 C -0.194492 5 C -0.219685 6 C -0.303819 7 H 0.122234 8 H 0.154952 9 H 0.135712 10 H 0.150703 11 H 0.154285 12 H 0.122221 13 H 0.154944 14 H 0.150714 15 H 0.135731 16 H 0.154274 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017321 2 C 0.057299 3 C -0.039953 4 C -0.040207 5 C 0.057480 6 C -0.017374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0005 Z= 0.1478 Tot= 0.5517 N-N= 1.440470548810D+02 E-N=-2.461440138823D+02 KE=-2.102704398281D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057665 -1.075211 2 O -0.952666 -0.971427 3 O -0.926213 -0.941257 4 O -0.805968 -0.818327 5 O -0.751850 -0.777569 6 O -0.656493 -0.680200 7 O -0.619267 -0.613092 8 O -0.588271 -0.586498 9 O -0.530483 -0.499584 10 O -0.512340 -0.489800 11 O -0.501748 -0.505149 12 O -0.462268 -0.453802 13 O -0.461057 -0.480601 14 O -0.440237 -0.447722 15 O -0.429254 -0.457700 16 O -0.327549 -0.360853 17 O -0.325337 -0.354729 18 V 0.017313 -0.260071 19 V 0.030666 -0.254560 20 V 0.098255 -0.218325 21 V 0.184944 -0.168040 22 V 0.193652 -0.188132 23 V 0.209690 -0.151708 24 V 0.210101 -0.237059 25 V 0.216288 -0.211607 26 V 0.218222 -0.178904 27 V 0.224915 -0.243692 28 V 0.229008 -0.244547 29 V 0.234948 -0.245869 30 V 0.238249 -0.189013 31 V 0.239724 -0.207086 32 V 0.244456 -0.201741 33 V 0.244612 -0.228606 34 V 0.249276 -0.209645 Total kinetic energy from orbitals=-2.102704398281D+01 Exact polarizability: 62.759 -0.007 67.157 -6.718 -0.009 33.556 Approx polarizability: 52.476 -0.010 60.151 -7.647 -0.009 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 --- -948.4415 -3.5814 -1.5226 -0.1220 -0.0062 1.9254 Low frequencies --- 5.5181 145.1296 200.5562 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5151981 4.9007934 3.6316633 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 -- -948.4415 145.1294 200.5562 Red. masses -- 6.8315 2.0456 4.7242 Frc consts -- 3.6206 0.0254 0.1120 IR Inten -- 15.7416 0.5780 2.1962 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 2 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 0.24 -0.15 0.10 3 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 4 6 -0.03 0.11 0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 5 6 0.33 0.09 0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.10 6 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 0.01 0.21 0.09 7 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 8 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 9 1 0.19 -0.05 0.08 -0.20 -0.21 0.29 0.17 0.30 -0.09 10 1 0.19 -0.05 0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 11 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 12 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 13 1 0.10 0.06 0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 14 1 0.19 0.05 0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 15 1 0.19 0.05 0.08 0.20 -0.21 -0.30 -0.17 0.30 0.09 16 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 4 5 6 A A A Frequencies -- 272.3466 355.0755 406.8803 Red. masses -- 2.6566 2.7483 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4121 0.6348 1.2533 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 0.03 0.02 2 6 0.03 0.07 0.16 -0.02 0.22 0.01 0.05 -0.01 0.06 3 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 -0.03 -0.12 4 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 -0.03 0.12 5 6 0.03 -0.07 0.16 -0.02 -0.22 0.01 -0.05 -0.01 -0.06 6 6 0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 0.03 -0.02 7 1 0.12 0.22 0.14 -0.02 0.47 -0.07 0.28 0.02 0.13 8 1 0.03 0.06 0.35 -0.09 0.21 0.26 -0.06 0.00 0.09 9 1 0.20 0.00 -0.06 -0.09 -0.01 0.01 0.18 0.06 0.01 10 1 0.03 -0.01 -0.13 -0.09 -0.01 0.01 0.17 -0.03 0.01 11 1 -0.33 0.04 -0.21 0.19 0.11 0.10 0.39 0.01 0.36 12 1 0.13 -0.22 0.14 -0.02 -0.47 -0.07 -0.29 0.02 -0.13 13 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 0.06 0.00 -0.09 14 1 0.03 0.01 -0.13 -0.09 0.01 0.01 -0.17 -0.03 -0.01 15 1 0.20 0.00 -0.06 -0.09 0.01 0.01 -0.18 0.06 -0.01 16 1 -0.33 -0.04 -0.21 0.19 -0.11 0.10 -0.39 0.01 -0.36 7 8 9 A A A Frequencies -- 467.5446 592.4218 662.0150 Red. masses -- 3.6317 2.3565 1.0869 Frc consts -- 0.4677 0.4873 0.2807 IR Inten -- 3.5613 3.2303 5.9855 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.07 0.11 0.01 0.00 0.00 -0.02 0.00 0.05 2 6 -0.09 -0.02 -0.08 -0.03 -0.09 0.07 0.01 -0.01 -0.01 3 6 0.08 -0.04 0.07 -0.12 0.13 0.13 0.00 0.00 -0.02 4 6 -0.08 -0.04 -0.07 0.12 0.13 -0.13 0.00 0.00 -0.02 5 6 0.09 -0.02 0.08 0.03 -0.09 -0.07 0.01 0.01 -0.01 6 6 -0.27 0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 7 1 -0.01 -0.13 0.00 -0.10 -0.48 0.17 -0.02 -0.02 -0.02 8 1 -0.09 -0.02 -0.17 0.14 -0.08 -0.30 0.02 -0.01 -0.02 9 1 0.29 0.05 0.11 0.04 0.01 0.00 0.47 0.08 0.08 10 1 0.29 0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 -0.29 11 1 -0.25 -0.07 -0.22 0.22 0.05 -0.08 0.03 0.00 0.01 12 1 0.01 -0.13 0.00 0.10 -0.48 -0.17 -0.02 0.02 -0.02 13 1 0.09 -0.02 0.17 -0.14 -0.08 0.30 0.02 0.01 -0.02 14 1 -0.30 0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 -0.29 15 1 -0.29 0.05 -0.11 -0.04 0.01 0.00 0.47 -0.07 0.08 16 1 0.25 -0.07 0.22 -0.22 0.04 0.08 0.03 0.00 0.01 10 11 12 A A A Frequencies -- 712.9449 796.7988 863.1701 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7886 0.0022 9.0551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.03 2 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 3 6 0.05 0.01 0.03 0.07 -0.02 0.03 -0.01 0.00 0.00 4 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 -0.01 0.00 0.00 5 6 0.01 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 6 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.03 7 1 0.29 -0.16 0.18 0.36 -0.14 0.20 0.02 0.01 0.01 8 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 9 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 -0.04 0.42 -0.26 10 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 0.22 -0.42 -0.16 11 1 -0.28 -0.03 -0.24 0.05 -0.01 0.06 0.03 0.00 0.03 12 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 0.02 -0.01 0.01 13 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 14 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 0.22 0.42 -0.16 15 1 0.01 -0.02 -0.02 0.03 0.02 0.03 -0.04 -0.42 -0.26 16 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 0.03 0.00 0.03 13 14 15 A A A Frequencies -- 898.0353 924.2222 927.0830 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6033 0.5706 0.5399 IR Inten -- 8.8630 26.8040 0.8779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 2 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 3 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 4 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 5 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 6 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 7 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 8 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 9 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 0.46 -0.02 0.13 10 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 11 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 0.02 0.03 12 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.04 -0.01 0.02 13 1 0.32 0.02 -0.06 0.45 0.03 0.03 -0.01 0.00 0.02 14 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.02 0.25 15 1 -0.23 0.01 -0.07 -0.09 -0.02 -0.03 -0.46 -0.02 -0.13 16 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 16 17 18 A A A Frequencies -- 954.6891 973.5479 1035.6165 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4536 2.0742 0.7620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 2 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 0.03 0.03 0.02 3 6 0.04 -0.02 0.03 0.10 -0.02 0.08 -0.01 -0.02 -0.02 4 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 0.01 -0.02 0.02 5 6 -0.01 0.10 -0.03 0.02 0.02 0.02 -0.03 0.03 -0.02 6 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 7 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 -0.39 0.02 -0.12 8 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 -0.19 0.08 -0.27 9 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 0.10 10 1 -0.21 0.02 -0.10 0.00 0.02 0.01 0.28 -0.05 0.16 11 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 0.03 -0.07 0.00 12 1 0.31 -0.23 -0.01 0.20 0.00 0.07 0.39 0.02 0.12 13 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 0.19 0.08 0.27 14 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 -0.05 -0.16 15 1 -0.21 -0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 -0.10 16 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 -0.03 -0.07 0.00 19 20 21 A A A Frequencies -- 1047.8362 1092.3084 1092.6851 Red. masses -- 1.4826 1.2136 1.3312 Frc consts -- 0.9591 0.8531 0.9364 IR Inten -- 10.1547 111.2968 2.2487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.05 -0.01 0.02 -0.08 0.01 -0.02 2 6 -0.01 -0.10 -0.04 0.06 -0.02 0.05 -0.06 0.03 -0.03 3 6 -0.01 0.06 0.07 0.00 -0.01 -0.02 0.01 -0.02 0.00 4 6 0.01 0.06 -0.07 0.00 0.02 -0.02 -0.01 -0.02 -0.01 5 6 0.01 -0.10 0.04 0.06 0.02 0.05 0.06 0.03 0.04 6 6 0.03 0.00 0.01 0.04 0.01 0.02 0.09 0.01 0.02 7 1 0.15 0.31 -0.10 -0.34 0.06 -0.12 0.31 -0.13 0.14 8 1 -0.39 -0.05 0.28 -0.27 0.04 -0.15 0.31 -0.03 0.09 9 1 0.20 -0.04 0.05 -0.38 0.08 -0.11 0.33 -0.01 0.06 10 1 0.13 -0.02 0.08 -0.32 0.08 -0.16 0.25 -0.09 0.12 11 1 0.04 0.20 0.06 0.00 0.06 0.01 0.00 -0.07 -0.04 12 1 -0.15 0.31 0.10 -0.31 -0.05 -0.10 -0.34 -0.14 -0.15 13 1 0.39 -0.05 -0.28 -0.24 -0.04 -0.15 -0.33 -0.03 -0.10 14 1 -0.13 -0.02 -0.08 -0.29 -0.07 -0.15 -0.28 -0.10 -0.14 15 1 -0.20 -0.04 -0.05 -0.35 -0.08 -0.10 -0.36 -0.02 -0.07 16 1 -0.04 0.20 -0.06 0.00 -0.05 0.00 0.00 -0.08 0.04 22 23 24 A A A Frequencies -- 1132.4331 1176.4488 1247.8456 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0597 IR Inten -- 0.3242 3.2342 0.8775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 2 6 0.01 0.00 0.00 -0.03 -0.04 0.02 0.05 0.00 -0.05 3 6 0.00 0.00 0.00 0.06 -0.07 -0.04 -0.01 0.03 0.02 4 6 0.00 0.00 0.00 0.06 0.07 -0.04 0.01 0.03 -0.02 5 6 -0.01 0.00 0.00 -0.03 0.04 0.02 -0.05 0.00 0.05 6 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 7 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 0.12 0.20 -0.10 8 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 0.03 0.01 -0.08 9 1 -0.03 0.44 -0.17 0.04 0.00 0.01 -0.01 -0.01 0.01 10 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 -0.04 0.00 -0.03 11 1 0.01 0.01 0.01 -0.20 0.60 0.13 0.26 -0.55 -0.21 12 1 0.07 0.04 0.04 -0.04 0.17 0.05 -0.12 0.20 0.10 13 1 0.03 0.00 0.02 -0.04 0.06 0.14 -0.03 0.01 0.08 14 1 -0.14 -0.46 0.12 0.05 0.01 0.03 0.04 0.00 0.03 15 1 0.03 0.44 0.17 0.04 0.00 0.01 0.01 -0.01 -0.01 16 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 -0.26 -0.55 0.21 25 26 27 A A A Frequencies -- 1298.0741 1306.1321 1324.1667 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1913 0.3222 23.8683 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 2 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 7 1 0.19 0.42 -0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 8 1 0.16 0.01 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 9 1 -0.02 -0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 10 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 11 1 -0.19 0.30 0.16 0.00 0.01 0.01 0.00 0.01 0.00 12 1 0.19 -0.42 -0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 13 1 0.16 -0.01 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 14 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 15 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 16 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1328.2309 1388.6986 1443.9528 Red. masses -- 1.1035 2.1698 3.9007 Frc consts -- 1.1470 2.4654 4.7918 IR Inten -- 9.6806 15.5384 1.3769 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.04 0.01 0.07 0.26 0.03 2 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 -0.03 0.08 -0.06 3 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 -0.05 -0.21 0.04 4 6 0.02 -0.03 -0.03 -0.07 -0.12 0.07 -0.05 0.21 0.04 5 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 -0.03 -0.08 -0.06 6 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.07 -0.26 0.03 7 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 0.25 -0.08 0.09 8 1 0.26 0.00 -0.42 -0.25 0.06 0.41 0.24 0.02 -0.05 9 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 -0.30 -0.06 0.12 10 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 -0.14 -0.04 -0.31 11 1 -0.06 0.17 0.05 -0.15 0.18 0.18 0.09 -0.03 0.01 12 1 -0.15 0.44 0.09 -0.01 0.32 0.01 0.25 0.08 0.09 13 1 -0.26 -0.01 0.42 -0.25 -0.06 0.41 0.24 -0.02 -0.05 14 1 0.00 0.00 0.01 -0.05 0.02 -0.08 -0.14 0.04 -0.31 15 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 -0.30 0.05 0.12 16 1 0.06 0.17 -0.05 -0.15 -0.18 0.18 0.09 0.03 0.01 31 32 33 A A A Frequencies -- 1605.8400 1609.6518 2704.6880 Red. masses -- 8.9514 7.0473 1.0872 Frc consts -- 13.6001 10.7582 4.6859 IR Inten -- 1.6023 0.1674 0.7455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.05 2 6 -0.12 -0.15 0.13 -0.20 -0.19 0.20 0.00 0.01 0.01 3 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 4 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 5 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 6 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 -0.02 0.00 0.05 7 1 -0.11 0.13 0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 8 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 -0.01 -0.08 0.00 9 1 -0.08 0.00 0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 10 1 0.11 0.00 -0.18 0.06 -0.03 0.02 -0.24 -0.27 0.33 11 1 -0.01 -0.02 -0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 12 1 -0.11 -0.14 0.02 0.09 0.16 -0.09 -0.05 -0.05 0.14 13 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 0.01 -0.08 0.00 14 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 15 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 0.06 0.26 -0.39 16 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 34 35 36 A A A Frequencies -- 2708.7055 2711.7494 2735.8134 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4345 10.0253 86.9705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.06 2 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 4 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 5 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 7 1 -0.18 0.16 0.53 -0.17 0.16 0.49 0.01 -0.01 -0.03 8 1 0.05 0.35 0.01 0.05 0.37 0.01 -0.01 -0.06 0.00 9 1 0.00 -0.02 -0.02 -0.02 0.07 0.10 0.06 -0.27 -0.39 10 1 0.03 0.03 -0.04 -0.06 -0.07 0.09 0.24 0.29 -0.34 11 1 0.09 0.08 -0.11 -0.11 -0.10 0.14 -0.02 -0.02 0.02 12 1 -0.18 -0.16 0.53 0.16 0.16 -0.49 0.01 0.01 -0.03 13 1 0.05 -0.36 0.01 -0.05 0.37 -0.01 -0.01 0.06 0.00 14 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 0.24 -0.29 -0.34 15 1 0.00 0.02 -0.02 0.01 0.07 -0.10 0.06 0.27 -0.39 16 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 -0.02 0.02 0.02 37 38 39 A A A Frequencies -- 2752.0812 2758.4241 2762.5894 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7202 4.7288 IR Inten -- 65.9010 90.6803 28.0768 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 2 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 3 6 0.03 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 4 6 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 5 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 6 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 7 1 -0.04 0.03 0.11 -0.02 0.04 0.07 0.10 -0.13 -0.32 8 1 0.02 0.16 0.01 -0.03 -0.28 -0.03 0.06 0.50 0.05 9 1 -0.01 0.02 0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 10 1 0.01 0.01 -0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 11 1 0.37 0.32 -0.47 0.16 0.14 -0.20 -0.02 -0.01 0.02 12 1 0.04 0.03 -0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 13 1 -0.02 0.16 -0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 14 1 -0.01 0.01 0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 15 1 0.01 0.02 -0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 16 1 -0.37 0.32 0.47 0.16 -0.14 -0.20 0.02 -0.01 -0.02 40 41 42 A A A Frequencies -- 2763.7506 2771.6683 2774.1252 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8182 4.7522 4.7721 IR Inten -- 118.1581 24.7810 141.0214 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 2 6 0.01 0.00 -0.02 -0.01 -0.03 0.02 0.01 0.01 -0.01 3 6 0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.01 0.00 -0.02 -0.01 0.03 0.02 -0.01 0.01 0.01 6 6 0.00 0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 7 1 -0.07 0.07 0.20 0.09 -0.12 -0.29 -0.06 0.07 0.19 8 1 -0.01 -0.10 -0.01 0.06 0.51 0.05 -0.03 -0.26 -0.03 9 1 -0.03 0.10 0.17 -0.04 0.12 0.20 0.07 -0.22 -0.37 10 1 0.07 0.07 -0.11 0.12 0.13 -0.18 -0.21 -0.22 0.31 11 1 -0.34 -0.29 0.42 -0.04 -0.03 0.04 0.04 0.03 -0.05 12 1 -0.07 -0.07 0.20 0.09 0.12 -0.29 0.06 0.07 -0.19 13 1 -0.01 0.10 -0.01 0.06 -0.51 0.05 0.03 -0.26 0.03 14 1 0.07 -0.07 -0.11 0.12 -0.13 -0.18 0.21 -0.22 -0.31 15 1 -0.03 -0.10 0.16 -0.04 -0.12 0.20 -0.07 -0.22 0.37 16 1 -0.34 0.29 0.42 -0.04 0.03 0.04 -0.04 0.03 0.05 ------------------- - 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 -- 410.24122 466.81412 734.95296 X 0.99964 -0.00050 -0.02686 Y 0.00050 1.00000 -0.00004 Z 0.02686 0.00002 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 3.86608 2.45559 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.7 (Joules/Mol) 81.09385 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.81 288.56 391.85 510.87 585.41 (Kelvin) 672.69 852.36 952.49 1025.77 1146.41 1241.91 1292.07 1329.75 1333.86 1373.58 1400.72 1490.02 1507.60 1571.59 1572.13 1629.32 1692.65 1795.37 1867.64 1879.23 1905.18 1911.03 1998.03 2077.52 2310.44 2315.93 3891.44 3897.22 3901.60 3936.22 3959.63 3968.75 3974.75 3976.42 3987.81 3991.34 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= 0.249454 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.507 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.932 Vibration 1 0.617 1.908 2.735 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 0.744 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128929D-45 -45.889648 -105.664819 Total V=0 0.356853D+14 13.552489 31.205759 Vib (Bot) 0.328463D-58 -58.483513 -134.663265 Vib (Bot) 1 0.139909D+01 0.145847 0.335825 Vib (Bot) 2 0.994000D+00 -0.002614 -0.006018 Vib (Bot) 3 0.708764D+00 -0.149498 -0.344232 Vib (Bot) 4 0.517887D+00 -0.285765 -0.657999 Vib (Bot) 5 0.435839D+00 -0.360674 -0.830483 Vib (Bot) 6 0.361511D+00 -0.441878 -1.017462 Vib (Bot) 7 0.254012D+00 -0.595145 -1.370373 Vib (V=0) 0.909126D+01 0.958624 2.207313 Vib (V=0) 1 0.198575D+01 0.297925 0.685998 Vib (V=0) 2 0.161267D+01 0.207546 0.477892 Vib (V=0) 3 0.136738D+01 0.135889 0.312896 Vib (V=0) 4 0.121987D+01 0.086312 0.198741 Vib (V=0) 5 0.116329D+01 0.065689 0.151253 Vib (V=0) 6 0.111700D+01 0.048054 0.110648 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134297D+06 5.128068 11.807813 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008701 0.000050952 -0.000008141 2 6 0.000036398 0.000013602 -0.000011050 3 6 -0.000031426 -0.000040363 0.000018746 4 6 -0.000031451 0.000046942 0.000020922 5 6 0.000042067 -0.000013248 -0.000014504 6 6 -0.000004327 -0.000059030 -0.000011070 7 1 0.000022279 -0.000003422 0.000016738 8 1 0.000000946 0.000002675 -0.000005375 9 1 -0.000009621 -0.000002533 0.000000836 10 1 -0.000018341 0.000002319 -0.000012106 11 1 0.000003849 0.000002678 0.000004204 12 1 0.000006861 0.000001315 0.000004703 13 1 0.000002444 -0.000000800 -0.000001281 14 1 -0.000002047 0.000000749 -0.000004065 15 1 -0.000011059 -0.000000003 -0.000001274 16 1 0.000002129 -0.000001834 0.000002715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059030 RMS 0.000019601 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046446 RMS 0.000011037 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 --- -0.10190 0.00172 0.00751 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 0.04756 0.04798 0.05106 0.06052 Eigenvalues --- 0.06091 0.06242 0.07166 0.08994 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 0.56155 Eigenvalues --- 0.56697 0.64383 Eigenvalue 1 is -1.02D-01 should be greater than 0.000000 Eigenvector: R12 R1 R2 R8 D18 1 0.59268 0.59256 -0.16019 0.15732 -0.15625 D14 D30 D21 R10 R5 1 0.15621 -0.13978 0.13978 -0.13638 -0.13635 Angle between quadratic step and forces= 52.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023161 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99649 0.00004 0.00000 0.00034 0.00034 3.99683 R2 2.61118 -0.00005 0.00000 -0.00019 -0.00019 2.61099 R3 2.04719 0.00000 0.00000 0.00001 0.00001 2.04719 R4 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R5 2.60739 -0.00004 0.00000 -0.00014 -0.00014 2.60725 R6 2.05138 0.00001 0.00000 0.00002 0.00002 2.05140 R7 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R8 2.66659 0.00002 0.00000 0.00017 0.00017 2.66676 R9 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R10 2.60743 -0.00005 0.00000 -0.00018 -0.00018 2.60725 R11 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R12 3.99612 0.00003 0.00000 0.00071 0.00071 3.99683 R13 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05140 R14 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R15 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R16 2.04720 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.91793 -0.00001 0.00000 -0.00004 -0.00004 1.91789 A2 1.57198 0.00000 0.00000 0.00003 0.00003 1.57202 A3 1.56361 0.00001 0.00000 0.00033 0.00033 1.56394 A4 2.10573 0.00000 0.00000 0.00004 0.00004 2.10577 A5 2.11018 0.00000 0.00000 -0.00001 -0.00001 2.11017 A6 1.99340 0.00000 0.00000 -0.00017 -0.00017 1.99323 A7 1.74402 -0.00001 0.00000 -0.00004 -0.00004 1.74398 A8 1.52479 0.00002 0.00000 0.00049 0.00049 1.52529 A9 1.78153 0.00000 0.00000 -0.00021 -0.00021 1.78132 A10 2.12529 -0.00001 0.00000 -0.00005 -0.00005 2.12523 A11 2.11119 0.00000 0.00000 -0.00004 -0.00004 2.11115 A12 1.97861 0.00000 0.00000 0.00001 0.00001 1.97861 A13 2.10683 0.00000 0.00000 0.00005 0.00005 2.10687 A14 2.09686 0.00000 0.00000 0.00001 0.00001 2.09687 A15 2.06546 0.00000 0.00000 -0.00005 -0.00005 2.06541 A16 2.10685 0.00000 0.00000 0.00002 0.00002 2.10687 A17 2.06544 0.00000 0.00000 -0.00003 -0.00003 2.06541 A18 2.09685 0.00000 0.00000 0.00002 0.00002 2.09687 A19 1.74414 -0.00001 0.00000 -0.00016 -0.00016 1.74398 A20 2.12519 0.00000 0.00000 0.00004 0.00004 2.12523 A21 2.11114 0.00000 0.00000 0.00001 0.00001 2.11115 A22 1.52525 0.00001 0.00000 0.00003 0.00003 1.52528 A23 1.78128 0.00000 0.00000 0.00004 0.00004 1.78132 A24 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97861 A25 1.91785 0.00001 0.00000 0.00004 0.00004 1.91789 A26 2.11012 0.00000 0.00000 0.00005 0.00005 2.11017 A27 2.10573 0.00000 0.00000 0.00004 0.00004 2.10577 A28 1.56406 0.00000 0.00000 -0.00012 -0.00012 1.56394 A29 1.57194 0.00000 0.00000 0.00007 0.00007 1.57202 A30 1.99333 0.00000 0.00000 -0.00010 -0.00010 1.99323 D1 -0.90898 0.00000 0.00000 0.00017 0.00017 -0.90881 D2 1.21691 0.00000 0.00000 0.00020 0.00020 1.21711 D3 -3.08816 0.00000 0.00000 0.00031 0.00031 -3.08785 D4 1.23529 0.00000 0.00000 0.00022 0.00022 1.23551 D5 -2.92201 0.00000 0.00000 0.00025 0.00025 -2.92176 D6 -0.94389 0.00000 0.00000 0.00035 0.00035 -0.94354 D7 -3.05450 0.00000 0.00000 0.00005 0.00005 -3.05445 D8 -0.92861 0.00000 0.00000 0.00008 0.00008 -0.92853 D9 1.04951 0.00000 0.00000 0.00018 0.00018 1.04970 D10 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D11 -1.78021 0.00000 0.00000 -0.00015 -0.00015 -1.78036 D12 1.78849 0.00000 0.00000 -0.00011 -0.00011 1.78839 D13 -1.78811 0.00000 0.00000 -0.00028 -0.00028 -1.78839 D14 2.71462 -0.00001 0.00000 -0.00018 -0.00018 2.71444 D15 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D16 1.78023 0.00001 0.00000 0.00013 0.00013 1.78036 D17 -0.00023 0.00001 0.00000 0.00024 0.00024 0.00000 D18 -2.71471 0.00001 0.00000 0.00028 0.00028 -2.71444 D19 1.04050 0.00001 0.00000 0.00021 0.00021 1.04071 D20 -1.91887 0.00001 0.00000 0.00016 0.00016 -1.91871 D21 -0.58377 -0.00001 0.00000 -0.00035 -0.00035 -0.58412 D22 2.74005 -0.00001 0.00000 -0.00039 -0.00039 2.73965 D23 2.97167 0.00000 0.00000 -0.00010 -0.00010 2.97158 D24 0.01231 0.00000 0.00000 -0.00014 -0.00014 0.01216 D25 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D26 -2.96237 0.00000 0.00000 -0.00026 -0.00026 -2.96263 D27 2.96276 0.00000 0.00000 -0.00013 -0.00013 2.96263 D28 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D29 -1.04079 0.00000 0.00000 0.00008 0.00008 -1.04071 D30 0.58409 0.00000 0.00000 0.00003 0.00003 0.58412 D31 -2.97171 0.00000 0.00000 0.00013 0.00013 -2.97158 D32 1.91855 0.00000 0.00000 0.00016 0.00016 1.91871 D33 -2.73976 0.00000 0.00000 0.00011 0.00011 -2.73965 D34 -0.01238 0.00000 0.00000 0.00021 0.00021 -0.01216 D35 0.90859 0.00000 0.00000 0.00021 0.00021 0.90881 D36 3.05422 0.00000 0.00000 0.00023 0.00023 3.05445 D37 -1.23563 0.00000 0.00000 0.00013 0.00013 -1.23551 D38 -1.21729 0.00000 0.00000 0.00018 0.00018 -1.21711 D39 0.92834 0.00000 0.00000 0.00019 0.00019 0.92853 D40 2.92167 0.00000 0.00000 0.00009 0.00009 2.92176 D41 3.08767 0.00000 0.00000 0.00018 0.00018 3.08785 D42 -1.04989 0.00000 0.00000 0.00019 0.00019 -1.04970 D43 0.94344 0.00000 0.00000 0.00009 0.00009 0.94354 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001041 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-7.805716D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1148 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3818 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0833 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0828 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3798 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0855 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0819 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4111 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0897 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3798 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0897 -DE/DX = 0.0 ! ! R12 R(5,6) 2.1147 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0856 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0819 -DE/DX = 0.0 ! ! R15 R(6,14) 1.0828 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.8893 -DE/DX = 0.0 ! ! A2 A(2,1,9) 90.068 -DE/DX = 0.0 ! ! A3 A(2,1,10) 89.5884 -DE/DX = 0.0 ! ! A4 A(6,1,9) 120.6495 -DE/DX = 0.0 ! ! A5 A(6,1,10) 120.9044 -DE/DX = 0.0 ! ! A6 A(9,1,10) 114.2132 -DE/DX = 0.0 ! ! A7 A(1,2,3) 99.9252 -DE/DX = 0.0 ! ! A8 A(1,2,7) 87.3642 -DE/DX = 0.0 ! ! A9 A(1,2,8) 102.0741 -DE/DX = 0.0 ! ! A10 A(3,2,7) 121.7699 -DE/DX = 0.0 ! ! A11 A(3,2,8) 120.9624 -DE/DX = 0.0 ! ! A12 A(7,2,8) 113.3659 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.7123 -DE/DX = 0.0 ! ! A14 A(2,3,16) 120.1413 -DE/DX = 0.0 ! ! A15 A(4,3,16) 118.3419 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.7137 -DE/DX = 0.0 ! ! A17 A(3,4,11) 118.3409 -DE/DX = 0.0 ! ! A18 A(5,4,11) 120.1407 -DE/DX = 0.0 ! ! A19 A(4,5,6) 99.9318 -DE/DX = 0.0 ! ! A20 A(4,5,12) 121.7647 -DE/DX = 0.0 ! ! A21 A(4,5,13) 120.9597 -DE/DX = 0.0 ! ! A22 A(6,5,12) 87.3904 -DE/DX = 0.0 ! ! A23 A(6,5,13) 102.0598 -DE/DX = 0.0 ! ! A24 A(12,5,13) 113.3669 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.8847 -DE/DX = 0.0 ! ! A26 A(1,6,14) 120.901 -DE/DX = 0.0 ! ! A27 A(1,6,15) 120.6492 -DE/DX = 0.0 ! ! A28 A(5,6,14) 89.6142 -DE/DX = 0.0 ! ! A29 A(5,6,15) 90.0656 -DE/DX = 0.0 ! ! A30 A(14,6,15) 114.2095 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -52.0807 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 69.7237 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -176.9383 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 70.7768 -DE/DX = 0.0 ! ! D5 D(9,1,2,7) -167.4189 -DE/DX = 0.0 ! ! D6 D(9,1,2,8) -54.0808 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -175.0098 -DE/DX = 0.0 ! ! D8 D(10,1,2,7) -53.2055 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) 60.1326 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.0143 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) -101.9986 -DE/DX = 0.0 ! ! D12 D(2,1,6,15) 102.4732 -DE/DX = 0.0 ! ! D13 D(9,1,6,5) -102.4509 -DE/DX = 0.0 ! ! D14 D(9,1,6,14) 155.5362 -DE/DX = 0.0 ! ! D15 D(9,1,6,15) 0.0079 -DE/DX = 0.0 ! ! D16 D(10,1,6,5) 101.9994 -DE/DX = 0.0 ! ! D17 D(10,1,6,14) -0.0135 -DE/DX = 0.0 ! ! D18 D(10,1,6,15) -155.5417 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 59.6163 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -109.9429 -DE/DX = 0.0 ! ! D21 D(7,2,3,4) -33.4477 -DE/DX = 0.0 ! ! D22 D(7,2,3,16) 156.9931 -DE/DX = 0.0 ! ! D23 D(8,2,3,4) 170.2644 -DE/DX = 0.0 ! ! D24 D(8,2,3,16) 0.7051 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0102 -DE/DX = 0.0 ! ! D26 D(2,3,4,11) -169.7313 -DE/DX = 0.0 ! ! D27 D(16,3,4,5) 169.7534 -DE/DX = 0.0 ! ! D28 D(16,3,4,11) 0.0119 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -59.6327 -DE/DX = 0.0 ! ! D30 D(3,4,5,12) 33.4657 -DE/DX = 0.0 ! ! D31 D(3,4,5,13) -170.2665 -DE/DX = 0.0 ! ! D32 D(11,4,5,6) 109.9248 -DE/DX = 0.0 ! ! D33 D(11,4,5,12) -156.9768 -DE/DX = 0.0 ! ! D34 D(11,4,5,13) -0.7091 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 52.0585 -DE/DX = 0.0 ! ! D36 D(4,5,6,14) 174.9938 -DE/DX = 0.0 ! ! D37 D(4,5,6,15) -70.7965 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -69.7455 -DE/DX = 0.0 ! ! D39 D(12,5,6,14) 53.1899 -DE/DX = 0.0 ! ! D40 D(12,5,6,15) 167.3995 -DE/DX = 0.0 ! ! D41 D(13,5,6,1) 176.9104 -DE/DX = 0.0 ! ! D42 D(13,5,6,14) -60.1542 -DE/DX = 0.0 ! ! 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I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 21 14:20:03 2017.