Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5124. 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 17-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\cyclohexene_TS_optfreq2_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.3774 1.41074 0.50972 H -0.26213 2.48099 0.40087 H -0.06273 1.04031 1.48041 C -1.25906 0.70739 -0.28511 H -1.84434 1.22559 -1.04425 C -1.26133 -0.70372 -0.28506 C -0.38188 -1.40982 0.50974 H -0.2697 -2.48038 0.40082 H -1.84832 -1.22006 -1.04415 H -0.06571 -1.04034 1.48027 C 1.45744 0.68884 -0.25387 H 1.29464 1.24155 -1.17128 H 1.98598 1.24394 0.51098 C 1.45547 -0.69291 -0.25416 H 1.98221 -1.24993 0.51049 H 1.29068 -1.24482 -1.17169 Add virtual bond connecting atoms C11 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C7 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0856 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1144 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.3798 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.0855 calculate D2E/DX2 analytically ! ! R11 R(7,14) 2.115 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.367 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9562 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 102.0603 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.7604 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 87.4135 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 99.929 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1402 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7146 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3408 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 120.7144 calculate D2E/DX2 analytically ! ! A11 A(4,6,9) 118.3393 calculate D2E/DX2 analytically ! ! A12 A(7,6,9) 120.1417 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 120.9632 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 121.7672 calculate D2E/DX2 analytically ! ! A15 A(6,7,14) 99.9153 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 113.3655 calculate D2E/DX2 analytically ! ! A17 A(8,7,14) 102.0619 calculate D2E/DX2 analytically ! ! A18 A(10,7,14) 87.3938 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 90.0702 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 89.6254 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 109.8922 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.203 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.6502 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.8965 calculate D2E/DX2 analytically ! ! A25 A(7,14,11) 109.8844 calculate D2E/DX2 analytically ! ! A26 A(7,14,15) 89.6089 calculate D2E/DX2 analytically ! ! A27 A(7,14,16) 90.0616 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.9026 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.6537 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2069 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.7072 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 170.2665 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 156.9528 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -33.4879 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) -109.9239 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) 59.6355 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -54.0498 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) 60.1533 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) -176.9097 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) -167.3989 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) -53.1959 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) 69.7412 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) 70.7974 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) -174.9995 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) -52.0625 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -0.0042 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,9) -169.7463 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 169.7391 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,9) -0.0029 calculate D2E/DX2 analytically ! ! D20 D(4,6,7,8) -170.2449 calculate D2E/DX2 analytically ! ! D21 D(4,6,7,10) 33.4739 calculate D2E/DX2 analytically ! ! D22 D(4,6,7,14) -59.6187 calculate D2E/DX2 analytically ! ! D23 D(9,6,7,8) -0.6871 calculate D2E/DX2 analytically ! ! D24 D(9,6,7,10) -156.9683 calculate D2E/DX2 analytically ! ! D25 D(9,6,7,14) 109.939 calculate D2E/DX2 analytically ! ! D26 D(6,7,14,11) 52.0796 calculate D2E/DX2 analytically ! ! D27 D(6,7,14,15) 175.0143 calculate D2E/DX2 analytically ! ! D28 D(6,7,14,16) -70.7786 calculate D2E/DX2 analytically ! ! D29 D(8,7,14,11) 176.9298 calculate D2E/DX2 analytically ! ! D30 D(8,7,14,15) -60.1355 calculate D2E/DX2 analytically ! ! D31 D(8,7,14,16) 54.0715 calculate D2E/DX2 analytically ! ! D32 D(10,7,14,11) -69.7267 calculate D2E/DX2 analytically ! ! D33 D(10,7,14,15) 53.2081 calculate D2E/DX2 analytically ! ! D34 D(10,7,14,16) 167.4151 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,7) -0.0116 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) -102.0184 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) 102.4443 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,7) -102.482 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 155.5112 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.026 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,7) 102.0184 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0116 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -155.5257 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377402 1.410741 0.509716 2 1 0 -0.262127 2.480992 0.400869 3 1 0 -0.062728 1.040310 1.480407 4 6 0 -1.259064 0.707393 -0.285106 5 1 0 -1.844344 1.225589 -1.044251 6 6 0 -1.261327 -0.703715 -0.285058 7 6 0 -0.381876 -1.409820 0.509739 8 1 0 -0.269697 -2.480376 0.400822 9 1 0 -1.848317 -1.220061 -1.044153 10 1 0 -0.065709 -1.040341 1.480269 11 6 0 1.457440 0.688840 -0.253871 12 1 0 1.294640 1.241553 -1.171282 13 1 0 1.985979 1.243936 0.510981 14 6 0 1.455465 -0.692914 -0.254164 15 1 0 1.982212 -1.249926 0.510491 16 1 0 1.290678 -1.244817 -1.171685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081930 0.000000 3 H 1.085578 1.811278 0.000000 4 C 1.379771 2.147114 2.158492 0.000000 5 H 2.144997 2.483509 3.095542 1.089670 0.000000 6 C 2.425678 3.407529 2.755926 1.411110 2.153717 7 C 2.820565 3.894176 2.654654 2.425660 3.391029 8 H 3.894130 4.961374 3.688302 3.407523 4.278075 9 H 3.391050 4.278070 3.830275 2.153706 2.445653 10 H 2.654605 3.688288 2.080653 2.755943 3.830298 11 C 2.114439 2.568541 2.332844 2.716747 3.437234 12 H 2.376995 2.536019 2.985699 2.755365 3.141594 13 H 2.369260 2.568348 2.275621 3.384071 4.134061 14 C 2.892798 3.667815 2.884044 3.054584 3.897901 15 H 3.556252 4.355321 3.219891 3.869101 4.815385 16 H 3.558313 4.331949 3.753279 3.331416 3.993433 6 7 8 9 10 6 C 0.000000 7 C 1.379754 0.000000 8 H 2.147158 1.081914 0.000000 9 H 1.089677 2.145003 2.483624 0.000000 10 H 2.158518 1.085544 1.811220 3.095593 0.000000 11 C 3.054812 2.893192 3.668181 3.898266 2.883971 12 H 3.332031 3.558977 4.332599 3.994231 3.753440 13 H 3.869369 3.556566 4.355538 4.815760 3.219762 14 C 2.716989 2.115023 2.569088 3.437578 2.333010 15 H 3.384049 2.369489 2.568488 4.134098 2.275604 16 H 2.755291 2.377362 2.536564 3.141682 2.985709 11 12 13 14 15 11 C 0.000000 12 H 1.083346 0.000000 13 H 1.082813 1.818781 0.000000 14 C 1.381755 2.146889 2.149018 0.000000 15 H 2.149058 3.083599 2.493865 1.082784 0.000000 16 H 2.146910 2.486373 3.083618 1.083327 1.818780 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377401 1.410741 0.509716 2 1 0 -0.262125 2.480992 0.400869 3 1 0 -0.062727 1.040310 1.480407 4 6 0 -1.259064 0.707394 -0.285106 5 1 0 -1.844343 1.225590 -1.044251 6 6 0 -1.261328 -0.703714 -0.285058 7 6 0 -0.381877 -1.409820 0.509739 8 1 0 -0.269699 -2.480376 0.400822 9 1 0 -1.848318 -1.220060 -1.044153 10 1 0 -0.065710 -1.040341 1.480269 11 6 0 1.457440 0.688839 -0.253871 12 1 0 1.294641 1.241552 -1.171282 13 1 0 1.985980 1.243934 0.510981 14 6 0 1.455464 -0.692915 -0.254164 15 1 0 1.982211 -1.249928 0.510491 16 1 0 1.290677 -1.244818 -1.171685 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990537 3.8662772 2.4556670 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.713184628801 2.665914277392 0.963223481226 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.495344994932 4.688395404241 0.757532460840 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -0.118537450880 1.965900708787 2.797563630883 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.379285306048 1.336780378988 -0.538772423167 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.485303513151 2.316029697228 -1.973348568316 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -2.383563673231 -1.329827281861 -0.538681716312 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -0.721643095159 -2.664173547627 0.963266944927 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.509656961613 -4.687231349936 0.757443643711 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -3.492814717412 -2.305579014265 -1.973163375155 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.124173550978 -1.965959855277 2.797302848676 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.754163267635 1.301716599763 -0.479746827406 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 2.446516604044 2.346193021007 -2.213402368703 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 3.752957982264 2.350695299221 0.965613984784 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.750429181456 -1.309420040572 -0.480300517163 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 3.745835996092 -2.362020888871 0.964688018979 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 2.439026131454 -2.352365338632 -2.214163928334 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 144.0469590880 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=895192. 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) = 0.112860191802 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95266 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95266 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34940 -0.08905 0.47061 0.36864 -0.04142 2 1PX -0.04162 0.11789 -0.05607 0.05860 0.16482 3 1PY -0.09839 0.03964 0.01121 0.08486 0.02283 4 1PZ -0.05786 0.03543 -0.05758 0.12103 0.05063 5 2 H 1S 0.12147 -0.01616 0.22681 0.21650 0.00732 6 3 H 1S 0.16153 -0.00767 0.17523 0.23627 0.03387 7 4 C 1S 0.42080 -0.30386 0.28796 -0.26965 -0.18313 8 1PX 0.08908 0.01601 0.08342 0.15020 0.01579 9 1PY -0.06864 0.06951 0.20451 0.20369 -0.12120 10 1PZ 0.05900 -0.01159 0.06470 0.17738 -0.00877 11 5 H 1S 0.13873 -0.12355 0.13524 -0.18308 -0.11904 12 6 C 1S 0.42076 -0.30416 -0.28772 -0.26958 0.18324 13 1PX 0.08928 0.01569 -0.08280 0.14957 -0.01627 14 1PY 0.06838 -0.06935 0.20481 -0.20422 -0.12107 15 1PZ 0.05898 -0.01165 -0.06470 0.17740 0.00865 16 7 C 1S 0.34931 -0.08959 -0.47055 0.36873 0.04127 17 1PX -0.04132 0.11777 0.05598 0.05833 -0.16472 18 1PY 0.09852 -0.04000 0.01103 -0.08504 0.02333 19 1PZ -0.05785 0.03550 0.05756 0.12101 -0.05071 20 8 H 1S 0.12143 -0.01641 -0.22679 0.21654 -0.00739 21 9 H 1S 0.13872 -0.12369 -0.13513 -0.18304 0.11915 22 10 H 1S 0.16150 -0.00786 -0.17525 0.23630 -0.03402 23 11 C 1S 0.27706 0.50625 0.11905 -0.12789 0.40902 24 1PX -0.04603 0.04464 -0.03275 -0.05727 0.03740 25 1PY -0.06277 -0.14404 0.08531 0.08329 0.27837 26 1PZ 0.01254 -0.00512 0.01094 0.06220 -0.00316 27 12 H 1S 0.11894 0.19667 0.08197 -0.05933 0.27197 28 13 H 1S 0.11321 0.21074 0.07918 -0.01899 0.28970 29 14 C 1S 0.27701 0.50612 -0.11965 -0.12810 -0.40900 30 1PX -0.04583 0.04506 0.03290 -0.05748 -0.03650 31 1PY 0.06294 0.14400 0.08502 -0.08300 0.27851 32 1PZ 0.01257 -0.00507 -0.01091 0.06216 0.00324 33 15 H 1S 0.11319 0.21065 -0.07945 -0.01911 -0.28971 34 16 H 1S 0.11892 0.19657 -0.08220 -0.05946 -0.27196 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53048 -0.51234 1 1 C 1S -0.23981 0.06010 -0.00920 -0.00422 0.02884 2 1PX -0.15003 -0.01490 0.08318 0.24097 0.00967 3 1PY -0.11891 0.34627 0.09858 0.04784 0.04851 4 1PZ -0.25308 -0.15536 0.15886 0.30684 0.14798 5 2 H 1S -0.18739 0.26316 0.05770 0.03529 0.03353 6 3 H 1S -0.24396 -0.14804 0.10465 0.23684 0.10548 7 4 C 1S 0.28063 0.00134 0.02508 -0.01992 -0.01972 8 1PX -0.07019 -0.12974 -0.20771 -0.18694 -0.14001 9 1PY 0.16675 0.29740 -0.03766 -0.28585 0.05553 10 1PZ -0.11747 -0.23169 -0.13227 -0.16012 -0.07061 11 5 H 1S 0.25965 0.24390 0.13830 0.04720 0.10207 12 6 C 1S -0.28059 0.00140 0.02504 -0.01988 -0.01983 13 1PX 0.07070 -0.13070 -0.20757 -0.18603 -0.14051 14 1PY 0.16652 -0.29703 0.03834 0.28642 -0.05511 15 1PZ 0.11735 -0.23169 -0.13228 -0.16014 -0.07106 16 7 C 1S 0.23980 0.06007 -0.00920 -0.00423 0.02871 17 1PX 0.14975 -0.01601 0.08294 0.24086 0.00974 18 1PY -0.11945 -0.34617 -0.09887 -0.04852 -0.04958 19 1PZ 0.25300 -0.15539 0.15880 0.30686 0.14770 20 8 H 1S 0.18744 0.26310 0.05774 0.03525 0.03425 21 9 H 1S -0.25958 0.24395 0.13827 0.04724 0.10239 22 10 H 1S 0.24392 -0.14806 0.10462 0.23689 0.10506 23 11 C 1S 0.14378 0.01029 -0.00306 -0.02073 0.02210 24 1PX 0.03200 0.00571 0.20034 -0.10957 -0.11653 25 1PY 0.09357 0.09573 0.04425 0.19096 -0.56122 26 1PZ -0.04974 -0.13625 0.42618 -0.22190 -0.02993 27 12 H 1S 0.12473 0.11911 -0.24210 0.19868 -0.17013 28 13 H 1S 0.07762 -0.02121 0.28217 -0.07455 -0.25515 29 14 C 1S -0.14377 0.01039 -0.00305 -0.02073 0.02207 30 1PX -0.03166 0.00545 0.20023 -0.11017 -0.11488 31 1PY 0.09372 -0.09574 -0.04500 -0.19055 0.56158 32 1PZ 0.04968 -0.13626 0.42614 -0.22203 -0.02986 33 15 H 1S -0.07767 -0.02112 0.28216 -0.07457 -0.25525 34 16 H 1S -0.12470 0.11915 -0.24211 0.19873 -0.17002 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.05070 0.00712 0.05267 0.00572 0.01052 2 1PX 0.08822 0.31291 -0.11417 -0.07380 -0.10596 3 1PY 0.48458 0.04596 0.01149 0.33003 0.05717 4 1PZ -0.11745 -0.22672 -0.29443 -0.03722 -0.23676 5 2 H 1S 0.34736 0.08510 0.05368 0.26968 0.06266 6 3 H 1S -0.18657 -0.09162 -0.20035 -0.15840 -0.18458 7 4 C 1S -0.06369 -0.02319 -0.06554 0.04698 -0.02026 8 1PX -0.14294 0.28470 0.25072 -0.04311 0.14712 9 1PY 0.00437 -0.18539 -0.02558 -0.38696 0.00507 10 1PZ -0.20137 -0.27587 0.20711 0.19847 0.13769 11 5 H 1S 0.12706 -0.05486 -0.27256 -0.22241 -0.16197 12 6 C 1S 0.06365 -0.02297 0.06561 0.04696 0.02030 13 1PX 0.14258 0.28458 -0.25164 -0.04169 -0.14718 14 1PY 0.00374 0.18437 -0.02523 0.38711 0.00570 15 1PZ 0.20131 -0.27638 -0.20628 0.19850 -0.13746 16 7 C 1S 0.05076 0.00693 -0.05269 0.00575 -0.01052 17 1PX -0.08679 0.31292 0.11338 -0.07476 0.10601 18 1PY 0.48478 -0.04679 0.01125 -0.32978 0.05663 19 1PZ 0.11785 -0.22580 0.29504 -0.03749 0.23671 20 8 H 1S -0.34734 0.08487 -0.05389 0.26968 -0.06249 21 9 H 1S -0.12683 -0.05413 0.27269 -0.22253 0.16184 22 10 H 1S 0.18682 -0.09094 0.20059 -0.15857 0.18442 23 11 C 1S -0.02234 -0.01004 0.00109 0.00355 0.00034 24 1PX -0.00037 -0.30346 -0.11875 0.16828 0.15865 25 1PY -0.00414 -0.03380 0.00209 -0.10888 0.00064 26 1PZ -0.04548 0.18928 -0.27004 -0.04948 0.37577 27 12 H 1S 0.02427 -0.09151 0.19987 -0.03121 -0.27945 28 13 H 1S -0.03524 -0.02529 -0.20540 -0.00891 0.28243 29 14 C 1S 0.02239 -0.01006 -0.00107 0.00359 -0.00033 30 1PX 0.00021 -0.30291 0.11965 0.16862 -0.15853 31 1PY -0.00293 0.03461 0.00157 0.10841 0.00128 32 1PZ 0.04544 0.18996 0.26954 -0.04921 -0.37575 33 15 H 1S 0.03472 -0.02469 0.20548 -0.00878 -0.28238 34 16 H 1S -0.02467 -0.09194 -0.19966 -0.03139 0.27942 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.05687 0.04537 0.08129 0.01838 0.04932 2 1PX -0.46710 0.04234 0.47960 -0.02916 0.34798 3 1PY 0.16015 -0.04076 -0.14541 -0.00670 -0.09880 4 1PZ 0.26490 0.03844 -0.28355 0.02087 -0.17993 5 2 H 1S 0.04117 -0.00933 -0.00711 0.00187 0.02129 6 3 H 1S -0.00509 0.09715 -0.01220 0.07275 -0.01734 7 4 C 1S -0.00060 -0.00637 0.00427 -0.01677 0.05369 8 1PX -0.20118 0.34498 -0.22951 0.34315 -0.30373 9 1PY 0.03531 -0.02295 0.04776 -0.00974 0.00339 10 1PZ 0.24945 -0.30051 0.20957 -0.29203 0.29854 11 5 H 1S -0.05362 0.00746 0.03354 0.01106 -0.00099 12 6 C 1S 0.00038 -0.00637 0.00424 0.01679 -0.05369 13 1PX 0.21196 0.33856 -0.22831 -0.34414 0.30366 14 1PY 0.03524 0.02074 -0.04696 -0.00883 0.00239 15 1PZ -0.25873 -0.29265 0.20847 0.29296 -0.29848 16 7 C 1S 0.05818 0.04355 0.08130 -0.01803 -0.04919 17 1PX 0.46881 0.02808 0.48004 0.03132 -0.34797 18 1PY 0.16000 0.03574 0.14404 -0.00614 -0.09766 19 1PZ -0.26375 0.04658 -0.28364 -0.02217 0.17983 20 8 H 1S -0.04147 -0.00811 -0.00706 -0.00184 -0.02131 21 9 H 1S 0.05386 0.00584 0.03357 -0.01090 0.00102 22 10 H 1S 0.00815 0.09691 -0.01186 -0.07276 0.01734 23 11 C 1S 0.02440 -0.07555 -0.04521 -0.07026 -0.05853 24 1PX 0.22524 0.47368 0.21285 0.48747 0.34849 25 1PY 0.02084 -0.10100 -0.04229 -0.07108 -0.05683 26 1PZ -0.11184 -0.18411 -0.09038 -0.19725 -0.14655 27 12 H 1S 0.07536 -0.02468 -0.04285 0.03121 0.00194 28 13 H 1S 0.05200 -0.01086 -0.04864 0.04297 -0.00082 29 14 C 1S -0.02672 -0.07468 -0.04550 0.06996 0.05843 30 1PX -0.21056 0.48077 0.21535 -0.48678 -0.34844 31 1PY 0.02455 0.09896 0.04201 -0.06949 -0.05579 32 1PZ 0.10617 -0.18754 -0.09137 0.19690 0.14650 33 15 H 1S -0.05230 -0.00929 -0.04844 -0.04315 0.00076 34 16 H 1S -0.07602 -0.02234 -0.04266 -0.03134 -0.00195 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.03956 -0.14401 0.02928 -0.01850 0.14530 2 1PX 0.13044 0.22031 -0.00109 0.00923 -0.10999 3 1PY 0.22576 0.08887 0.00190 0.03993 -0.40388 4 1PZ 0.02709 0.31199 0.00556 -0.01830 0.08001 5 2 H 1S -0.24695 0.04565 -0.02660 -0.02833 0.29833 6 3 H 1S 0.07515 -0.20596 -0.01963 0.03853 -0.28612 7 4 C 1S -0.14339 0.07221 0.00621 0.02406 -0.24197 8 1PX 0.05812 0.29678 0.00656 0.00118 -0.07249 9 1PY 0.56916 0.06166 -0.03707 0.01707 -0.15050 10 1PZ 0.04740 0.29522 -0.00636 0.00454 -0.06969 11 5 H 1S -0.11071 0.31078 0.01452 -0.02070 0.16607 12 6 C 1S 0.14345 0.07205 -0.00627 0.02405 -0.24203 13 1PX -0.05614 0.29655 -0.00668 0.00114 -0.07209 14 1PY 0.56930 -0.06286 -0.03698 -0.01735 0.15091 15 1PZ -0.04730 0.29519 0.00632 0.00460 -0.06973 16 7 C 1S 0.03952 -0.14401 -0.02912 -0.01874 0.14538 17 1PX -0.12964 0.22005 0.00105 0.00914 -0.10883 18 1PY 0.22604 -0.08965 0.00197 -0.03991 0.40413 19 1PZ -0.02691 0.31184 -0.00546 -0.01825 0.07979 20 8 H 1S 0.24689 0.04552 0.02656 -0.02809 0.29820 21 9 H 1S 0.11083 0.31074 -0.01449 -0.02079 0.16613 22 10 H 1S -0.07523 -0.20581 0.01945 0.03859 -0.28594 23 11 C 1S -0.01086 0.00309 -0.20500 -0.02563 0.01615 24 1PX 0.00028 -0.01142 0.06970 -0.17204 -0.00043 25 1PY 0.02359 0.00190 0.62750 -0.01881 0.01635 26 1PZ -0.00048 -0.00452 -0.02451 -0.39950 -0.04765 27 12 H 1S -0.00330 -0.00746 -0.16546 -0.36638 -0.06331 28 13 H 1S -0.00910 0.00535 -0.16697 0.41195 0.02789 29 14 C 1S 0.01088 0.00309 0.20529 -0.02420 0.01623 30 1PX -0.00021 -0.01143 -0.06664 -0.17242 -0.00052 31 1PY 0.02359 -0.00182 0.62747 0.02376 -0.01604 32 1PZ 0.00050 -0.00453 0.02749 -0.39908 -0.04762 33 15 H 1S 0.00907 0.00539 0.16403 0.41289 0.02795 34 16 H 1S 0.00328 -0.00746 0.16785 -0.36510 -0.06321 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.21328 -0.16712 0.39976 0.00819 0.18647 2 1PX 0.23203 -0.01915 0.04597 -0.01075 0.05134 3 1PY 0.03847 0.11577 0.14279 0.01538 0.36961 4 1PZ 0.34144 -0.15130 0.14473 0.01116 -0.00794 5 2 H 1S 0.14838 -0.00116 -0.38463 -0.00004 -0.43410 6 3 H 1S -0.20146 0.31435 -0.32111 0.00313 -0.02450 7 4 C 1S 0.35225 0.34023 -0.00603 0.07379 0.15125 8 1PX 0.24866 -0.13160 -0.05848 -0.04248 0.07821 9 1PY 0.03087 -0.05515 -0.03329 0.00481 -0.28469 10 1PZ 0.17390 -0.15554 -0.08070 -0.07034 0.10173 11 5 H 1S -0.04830 -0.39963 -0.05203 -0.11420 0.11047 12 6 C 1S -0.35211 -0.34041 -0.00656 -0.07373 -0.15156 13 1PX -0.24866 0.13155 -0.05812 0.04254 -0.07904 14 1PY 0.03158 -0.05545 0.03310 0.00462 -0.28424 15 1PZ -0.17400 0.15573 -0.08036 0.07036 -0.10157 16 7 C 1S 0.21338 0.16668 0.39959 -0.00847 -0.18673 17 1PX -0.23192 0.01944 0.04572 0.01075 -0.05043 18 1PY 0.03900 0.11587 -0.14248 0.01541 0.36991 19 1PZ -0.34147 0.15099 0.14490 -0.01122 0.00767 20 8 H 1S -0.14864 0.00159 -0.38416 0.00029 0.43440 21 9 H 1S 0.04805 0.39996 -0.05147 0.11416 -0.11008 22 10 H 1S 0.20152 -0.31390 -0.32137 -0.00292 0.02484 23 11 C 1S -0.00712 -0.08899 0.09928 0.47095 0.02666 24 1PX -0.01920 -0.03847 0.02263 0.13195 -0.00507 25 1PY 0.00769 0.02381 0.06778 -0.03125 -0.04031 26 1PZ 0.00274 -0.01445 -0.01960 0.06213 -0.02916 27 12 H 1S 0.00437 0.03603 -0.10354 -0.25328 -0.01876 28 13 H 1S 0.00312 0.07164 -0.07822 -0.40774 0.02336 29 14 C 1S 0.00713 0.08889 0.09913 -0.47072 -0.02683 30 1PX 0.01918 0.03850 0.02238 -0.13194 0.00494 31 1PY 0.00763 0.02375 -0.06806 -0.03099 -0.04021 32 1PZ -0.00280 0.01453 -0.01952 -0.06226 0.02920 33 15 H 1S -0.00308 -0.07159 -0.07827 0.40757 -0.02324 34 16 H 1S -0.00443 -0.03588 -0.10347 0.25298 0.01897 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09231 -0.00043 0.10188 0.31153 2 1PX -0.12638 0.00500 0.04614 0.02321 3 1PY 0.14325 0.02433 -0.01156 -0.08963 4 1PZ -0.22871 -0.01005 0.05707 0.17351 5 2 H 1S -0.19897 -0.02486 -0.06153 -0.10412 6 3 H 1S 0.17198 0.01508 -0.12863 -0.38417 7 4 C 1S -0.29832 0.01275 0.01753 0.06274 8 1PX 0.06771 0.01001 -0.03871 -0.19784 9 1PY -0.24343 -0.02366 0.01523 0.05233 10 1PZ 0.12827 0.01381 -0.02892 -0.26128 11 5 H 1S 0.39647 0.01061 -0.05161 -0.28371 12 6 C 1S -0.29807 -0.01255 0.01759 -0.06279 13 1PX 0.06842 -0.01064 -0.03834 0.19810 14 1PY 0.24346 -0.02380 -0.01468 0.05175 15 1PZ 0.12818 -0.01422 -0.02836 0.26134 16 7 C 1S 0.09247 0.00193 0.10155 -0.31182 17 1PX -0.12684 -0.00429 0.04624 -0.02368 18 1PY -0.14318 0.02448 0.01096 -0.08960 19 1PZ -0.22880 0.01082 0.05675 -0.17369 20 8 H 1S -0.19936 0.02392 -0.06180 0.10427 21 9 H 1S 0.39631 -0.01130 -0.05101 0.28382 22 10 H 1S 0.17208 -0.01691 -0.12804 0.38455 23 11 C 1S -0.04498 -0.10997 -0.35833 -0.06462 24 1PX -0.00381 0.16367 -0.05381 0.01039 25 1PY -0.03317 0.00298 -0.27283 -0.01608 26 1PZ 0.00745 0.45140 0.04431 -0.00110 27 12 H 1S 0.04554 0.42879 0.37116 0.05657 28 13 H 1S 0.04075 -0.26875 0.33315 0.05574 29 14 C 1S -0.04513 0.10493 -0.36007 0.06493 30 1PX -0.00372 -0.16452 -0.05071 -0.01039 31 1PY 0.03322 0.00747 0.27304 -0.01629 32 1PZ 0.00747 -0.45089 0.05067 0.00105 33 15 H 1S 0.04088 0.27358 0.32965 -0.05605 34 16 H 1S 0.04567 -0.42371 0.37732 -0.05690 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03124 0.98514 3 1PY 0.03044 -0.00276 1.08813 4 1PZ 0.03545 0.02432 -0.04797 1.07115 5 2 H 1S 0.55286 0.07402 0.80662 -0.10563 0.86534 6 3 H 1S 0.55215 0.24613 -0.30685 0.70781 -0.00635 7 4 C 1S 0.29852 -0.33440 -0.25560 -0.27038 -0.01343 8 1PX 0.36449 0.19544 -0.34455 -0.51681 -0.01605 9 1PY 0.23825 -0.30706 -0.06549 -0.17996 -0.00249 10 1PZ 0.25173 -0.62781 -0.12676 0.07672 -0.00265 11 5 H 1S -0.01270 0.01420 0.00700 0.02011 -0.01991 12 6 C 1S -0.00276 0.00243 0.01311 -0.00890 0.04892 13 1PX 0.00707 0.00221 -0.01873 0.01477 -0.00297 14 1PY -0.00749 0.02568 0.01551 0.00067 0.06705 15 1PZ -0.01580 0.02079 0.00110 -0.01487 0.00970 16 7 C 1S -0.03375 -0.04132 0.02951 0.01849 0.01343 17 1PX -0.04145 -0.22931 0.07265 0.12797 0.01324 18 1PY -0.02940 -0.07187 0.02697 0.04439 0.00994 19 1PZ 0.01852 0.12790 -0.04479 -0.11505 -0.00218 20 8 H 1S 0.01342 0.01320 -0.00997 -0.00217 0.00219 21 9 H 1S 0.03982 -0.05915 -0.02659 -0.02002 -0.01274 22 10 H 1S 0.00452 0.00083 -0.01640 0.00242 0.00060 23 11 C 1S 0.01377 0.10901 -0.04846 -0.06671 -0.00498 24 1PX -0.13457 -0.39948 0.14968 0.22185 0.00256 25 1PY 0.01965 0.08638 -0.01768 -0.05022 0.00106 26 1PZ 0.04809 0.17378 -0.05825 -0.09424 -0.00024 27 12 H 1S 0.00667 0.01390 -0.00273 -0.01081 0.00619 28 13 H 1S -0.00044 0.02489 -0.00044 -0.01252 0.00680 29 14 C 1S -0.00427 0.00869 0.00407 -0.01253 0.00904 30 1PX 0.03245 0.00859 -0.00736 0.01820 0.00548 31 1PY 0.00087 -0.02250 0.01023 0.01453 0.01367 32 1PZ -0.01399 -0.00302 0.00282 -0.00980 -0.00215 33 15 H 1S 0.00897 0.03437 -0.01423 -0.02079 -0.00197 34 16 H 1S 0.00882 0.03337 -0.01346 -0.01840 -0.00233 6 7 8 9 10 6 3 H 1S 0.85080 7 4 C 1S 0.00168 1.10057 8 1PX -0.02995 -0.05273 1.00949 9 1PY -0.00602 0.02907 -0.02696 0.99317 10 1PZ 0.00070 -0.03461 0.00517 -0.02304 1.05073 11 5 H 1S 0.07758 0.56720 -0.42485 0.38071 -0.56418 12 6 C 1S -0.01652 0.28490 -0.01736 -0.48754 0.03091 13 1PX 0.03880 -0.01581 0.36982 0.01195 -0.24240 14 1PY -0.01714 0.48759 -0.01522 -0.64804 0.01694 15 1PZ -0.03440 0.03089 -0.24247 -0.01612 0.31145 16 7 C 1S 0.00453 -0.00277 0.00710 0.00747 -0.01580 17 1PX 0.00089 0.00239 0.00219 -0.02564 0.02081 18 1PY 0.01641 -0.01312 0.01878 0.01553 -0.00117 19 1PZ 0.00241 -0.00890 0.01477 -0.00071 -0.01489 20 8 H 1S 0.00059 0.04892 -0.00320 -0.06704 0.00973 21 9 H 1S 0.00759 -0.01954 0.00769 0.01993 -0.01000 22 10 H 1S 0.04882 -0.01653 0.03885 0.01702 -0.03439 23 11 C 1S 0.00531 -0.00181 -0.02102 0.00432 0.02367 24 1PX -0.02222 0.00221 -0.00773 -0.00046 0.01326 25 1PY -0.00132 -0.00069 -0.02387 0.00602 0.02094 26 1PZ 0.01234 0.00571 -0.00271 0.00785 0.00324 27 12 H 1S 0.00105 0.00072 -0.02826 0.00434 0.02081 28 13 H 1S 0.00607 0.00802 -0.03160 0.00801 0.03353 29 14 C 1S -0.00851 -0.00625 -0.03932 0.00585 0.02947 30 1PX 0.05386 0.01330 0.21627 -0.02359 -0.17263 31 1PY 0.00726 0.00010 0.02901 -0.00580 -0.02438 32 1PZ -0.01926 -0.00548 -0.08634 0.01124 0.06745 33 15 H 1S 0.00585 0.00204 0.00864 -0.00213 -0.00719 34 16 H 1S 0.00252 0.00161 0.00247 0.00098 -0.00103 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S -0.01954 1.10056 13 1PX 0.00763 -0.05282 1.00963 14 1PY -0.01996 -0.02890 0.02690 0.99299 15 1PZ -0.01001 -0.03461 0.00529 0.02304 1.05067 16 7 C 1S 0.03982 0.29855 0.36368 -0.23943 0.25180 17 1PX -0.05908 -0.33361 0.19749 0.30620 -0.62746 18 1PY 0.02676 0.25663 0.34376 -0.06753 0.12867 19 1PZ -0.02000 -0.27036 -0.51632 0.18159 0.07686 20 8 H 1S -0.01274 -0.01343 -0.01602 0.00255 -0.00267 21 9 H 1S -0.01510 0.56720 -0.42610 -0.37938 -0.56415 22 10 H 1S 0.00759 0.00167 -0.02992 0.00612 0.00068 23 11 C 1S 0.00421 -0.00625 -0.03935 -0.00573 0.02949 24 1PX -0.02531 0.01330 0.21607 0.02284 -0.17242 25 1PY 0.00146 -0.00014 -0.02963 -0.00576 0.02486 26 1PZ 0.00861 -0.00548 -0.08628 -0.01095 0.06739 27 12 H 1S 0.00670 0.00161 0.00247 -0.00099 -0.00104 28 13 H 1S 0.00015 0.00203 0.00866 0.00210 -0.00720 29 14 C 1S 0.00346 -0.00181 -0.02102 -0.00425 0.02366 30 1PX -0.00330 0.00221 -0.00766 0.00051 0.01318 31 1PY -0.00006 0.00068 0.02390 0.00595 -0.02097 32 1PZ 0.00161 0.00571 -0.00273 -0.00784 0.00324 33 15 H 1S 0.00247 0.00801 -0.03161 -0.00789 0.03351 34 16 H 1S 0.00308 0.00072 -0.02821 -0.00424 0.02076 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX 0.03114 0.98523 18 1PY -0.03054 0.00310 1.08812 19 1PZ 0.03544 0.02444 0.04790 1.07116 20 8 H 1S 0.55288 0.07162 -0.80682 -0.10568 0.86534 21 9 H 1S -0.01270 0.01419 -0.00704 0.02011 -0.01991 22 10 H 1S 0.55217 0.24730 0.30612 0.70771 -0.00634 23 11 C 1S -0.00427 0.00869 -0.00409 -0.01255 0.00903 24 1PX 0.03243 0.00872 0.00739 0.01813 0.00540 25 1PY -0.00096 0.02250 0.01013 -0.01458 -0.01366 26 1PZ -0.01398 -0.00305 -0.00282 -0.00978 -0.00214 27 12 H 1S 0.00882 0.03345 0.01337 -0.01843 -0.00233 28 13 H 1S 0.00896 0.03441 0.01412 -0.02079 -0.00197 29 14 C 1S 0.01370 0.10898 0.04807 -0.06665 -0.00498 30 1PX -0.13447 -0.40007 -0.14850 0.22203 0.00256 31 1PY -0.01922 -0.08522 -0.01700 0.04958 -0.00106 32 1PZ 0.04804 0.17394 0.05774 -0.09431 -0.00025 33 15 H 1S -0.00043 0.02489 0.00036 -0.01253 0.00681 34 16 H 1S 0.00667 0.01390 0.00269 -0.01080 0.00620 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S 0.07759 0.85079 23 11 C 1S 0.00346 -0.00851 1.11900 24 1PX -0.00329 0.05379 0.01119 1.02286 25 1PY 0.00007 -0.00741 0.05836 0.00965 1.02273 26 1PZ 0.00160 -0.01923 -0.00606 0.03900 -0.00823 27 12 H 1S 0.00308 0.00253 0.55444 -0.14373 0.39688 28 13 H 1S 0.00247 0.00585 0.55471 0.38455 0.39787 29 14 C 1S 0.00421 0.00531 0.30558 -0.07464 -0.49423 30 1PX -0.02531 -0.02224 -0.07331 0.66160 -0.05365 31 1PY -0.00139 0.00138 0.49441 0.04990 -0.64641 32 1PZ 0.00861 0.01236 0.03040 -0.22476 0.02028 33 15 H 1S 0.00015 0.00609 -0.00971 0.01903 0.01498 34 16 H 1S 0.00670 0.00105 -0.00745 0.01684 0.01201 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S -0.69504 0.85614 28 13 H 1S 0.59521 -0.01059 0.86255 29 14 C 1S 0.03015 -0.00745 -0.00971 1.11901 30 1PX -0.22479 0.01684 0.01902 0.01104 1.02283 31 1PY -0.01995 -0.01205 -0.01502 -0.05839 -0.00965 32 1PZ 0.19358 0.00264 -0.01897 -0.00609 0.03903 33 15 H 1S -0.01895 0.07692 -0.02605 0.55474 0.38329 34 16 H 1S 0.00266 -0.02616 0.07692 0.55446 -0.14512 31 32 33 34 31 1PY 1.02278 32 1PZ 0.00808 1.11572 33 15 H 1S -0.39927 0.59507 0.86255 34 16 H 1S -0.39620 -0.69513 -0.01059 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98514 3 1PY 0.00000 0.00000 1.08813 4 1PZ 0.00000 0.00000 0.00000 1.07115 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85080 7 4 C 1S 0.00000 1.10057 8 1PX 0.00000 0.00000 1.00949 9 1PY 0.00000 0.00000 0.00000 0.99317 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05073 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00963 14 1PY 0.00000 0.00000 0.00000 0.99299 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05067 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX 0.00000 0.98523 18 1PY 0.00000 0.00000 1.08812 19 1PZ 0.00000 0.00000 0.00000 1.07116 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S 0.00000 0.85079 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02286 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02273 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86255 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02283 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02278 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98514 3 1PY 1.08813 4 1PZ 1.07115 5 2 H 1S 0.86534 6 3 H 1S 0.85080 7 4 C 1S 1.10057 8 1PX 1.00949 9 1PY 0.99317 10 1PZ 1.05073 11 5 H 1S 0.86249 12 6 C 1S 1.10056 13 1PX 1.00963 14 1PY 0.99299 15 1PZ 1.05067 16 7 C 1S 1.12397 17 1PX 0.98523 18 1PY 1.08812 19 1PZ 1.07116 20 8 H 1S 0.86534 21 9 H 1S 0.86250 22 10 H 1S 0.85079 23 11 C 1S 1.11900 24 1PX 1.02286 25 1PY 1.02273 26 1PZ 1.11572 27 12 H 1S 0.85614 28 13 H 1S 0.86255 29 14 C 1S 1.11901 30 1PX 1.02283 31 1PY 1.02278 32 1PZ 1.11572 33 15 H 1S 0.86255 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268385 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865344 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850797 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153965 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862494 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153852 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268491 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865335 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862501 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850794 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280307 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856141 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862554 0.000000 0.000000 0.000000 14 C 0.000000 4.280346 0.000000 0.000000 15 H 0.000000 0.000000 0.862552 0.000000 16 H 0.000000 0.000000 0.000000 0.856140 Mulliken charges: 1 1 C -0.268385 2 H 0.134656 3 H 0.149203 4 C -0.153965 5 H 0.137506 6 C -0.153852 7 C -0.268491 8 H 0.134665 9 H 0.137499 10 H 0.149206 11 C -0.280307 12 H 0.143859 13 H 0.137446 14 C -0.280346 15 H 0.137448 16 H 0.143860 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015473 4 C -0.016460 6 C -0.016354 7 C 0.015380 11 C 0.000997 14 C 0.000962 APT charges: 1 1 C -0.268385 2 H 0.134656 3 H 0.149203 4 C -0.153965 5 H 0.137506 6 C -0.153852 7 C -0.268491 8 H 0.134665 9 H 0.137499 10 H 0.149206 11 C -0.280307 12 H 0.143859 13 H 0.137446 14 C -0.280346 15 H 0.137448 16 H 0.143860 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015473 4 C -0.016460 6 C -0.016354 7 C 0.015380 11 C 0.000997 14 C 0.000962 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0004 Z= 0.1477 Tot= 0.5518 N-N= 1.440469590880D+02 E-N=-2.461439463152D+02 KE=-2.102705446539D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057657 -1.075203 2 O -0.952664 -0.971430 3 O -0.926220 -0.941263 4 O -0.805962 -0.818322 5 O -0.751838 -0.777566 6 O -0.656494 -0.680202 7 O -0.619261 -0.613088 8 O -0.588254 -0.586492 9 O -0.530476 -0.499583 10 O -0.512343 -0.489805 11 O -0.501751 -0.505157 12 O -0.462289 -0.453822 13 O -0.461047 -0.480587 14 O -0.440216 -0.447708 15 O -0.429250 -0.457710 16 O -0.327548 -0.360858 17 O -0.325329 -0.354729 18 V 0.017320 -0.260070 19 V 0.030666 -0.254564 20 V 0.098260 -0.218328 21 V 0.184947 -0.168042 22 V 0.193658 -0.188138 23 V 0.209700 -0.151707 24 V 0.210098 -0.237065 25 V 0.216294 -0.211591 26 V 0.218227 -0.178885 27 V 0.224917 -0.243712 28 V 0.229014 -0.244549 29 V 0.234957 -0.245863 30 V 0.238251 -0.189014 31 V 0.239727 -0.207082 32 V 0.244455 -0.201742 33 V 0.244615 -0.228607 34 V 0.249275 -0.209640 Total kinetic energy from orbitals=-2.102705446539D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.478 0.009 60.150 7.643 -0.013 24.972 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001613 0.000001413 0.000017609 2 1 0.000002102 -0.000001309 0.000001803 3 1 0.000006009 0.000002665 -0.000007950 4 6 -0.000013325 -0.000007185 -0.000004997 5 1 -0.000000796 -0.000000267 0.000000362 6 6 0.000003428 0.000000819 -0.000005630 7 6 0.000007213 0.000006166 -0.000003578 8 1 -0.000005939 -0.000000713 -0.000000919 9 1 0.000001648 -0.000001390 0.000002465 10 1 0.000003971 0.000003161 0.000001319 11 6 0.000009151 0.000003739 -0.000005530 12 1 0.000004013 -0.000004686 0.000000835 13 1 -0.000005785 0.000001050 -0.000001046 14 6 -0.000015362 -0.000004123 0.000003978 15 1 -0.000001905 -0.000002464 0.000001577 16 1 0.000007190 0.000003123 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017609 RMS 0.000005501 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012208 RMS 0.000003336 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10197 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06052 Eigenvalues --- 0.06091 0.06242 0.07164 0.08993 0.10733 Eigenvalues --- 0.11016 0.12590 0.13263 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40488 0.56162 Eigenvalues --- 0.56703 0.64385 Eigenvectors required to have negative eigenvalues: R4 R11 R14 R6 D39 1 -0.59275 -0.59256 0.16021 -0.15735 -0.15621 D43 D4 D21 R3 R7 1 0.15617 -0.13975 0.13970 0.13642 0.13636 RFO step: Lambda0=9.758968633D-11 Lambda=-2.43338004D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016307 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R2 2.05145 -0.00001 0.00000 -0.00004 -0.00004 2.05141 R3 2.60739 0.00001 0.00000 -0.00001 -0.00001 2.60738 R4 3.99571 0.00000 0.00000 0.00055 0.00055 3.99626 R5 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R6 2.66661 -0.00001 0.00000 -0.00001 -0.00001 2.66661 R7 2.60736 0.00000 0.00000 0.00002 0.00002 2.60738 R8 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R9 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R10 2.05138 0.00000 0.00000 0.00003 0.00003 2.05141 R11 3.99681 -0.00001 0.00000 -0.00055 -0.00055 3.99626 R12 2.04723 0.00000 0.00000 -0.00003 -0.00003 2.04720 R13 2.04622 0.00000 0.00000 -0.00003 -0.00003 2.04619 R14 2.61114 0.00000 0.00000 0.00000 0.00000 2.61114 R15 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R16 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 A1 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A2 2.11108 0.00000 0.00000 0.00004 0.00004 2.11113 A3 1.78129 0.00000 0.00000 0.00006 0.00006 1.78134 A4 2.12512 0.00000 0.00000 0.00009 0.00009 2.12521 A5 1.52565 -0.00001 0.00000 -0.00028 -0.00028 1.52537 A6 1.74409 0.00001 0.00000 -0.00008 -0.00008 1.74401 A7 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A8 2.10687 0.00000 0.00000 -0.00003 -0.00003 2.10684 A9 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A10 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A11 2.06541 0.00000 0.00000 0.00004 0.00004 2.06545 A12 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A13 2.11121 0.00000 0.00000 -0.00008 -0.00008 2.11113 A14 2.12524 0.00000 0.00000 -0.00003 -0.00003 2.12521 A15 1.74385 0.00001 0.00000 0.00016 0.00016 1.74401 A16 1.97860 0.00000 0.00000 0.00001 0.00001 1.97862 A17 1.78132 0.00000 0.00000 0.00003 0.00003 1.78134 A18 1.52531 -0.00001 0.00000 0.00006 0.00006 1.52537 A19 1.57202 0.00001 0.00000 0.00006 0.00006 1.57209 A20 1.56426 0.00000 0.00000 -0.00025 -0.00025 1.56401 A21 1.91798 0.00000 0.00000 -0.00008 -0.00008 1.91790 A22 1.99322 0.00000 0.00000 0.00003 0.00003 1.99325 A23 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A24 2.11004 0.00000 0.00000 0.00009 0.00009 2.11013 A25 1.91784 0.00000 0.00000 0.00005 0.00005 1.91790 A26 1.56397 0.00000 0.00000 0.00004 0.00004 1.56401 A27 1.57187 0.00000 0.00000 0.00021 0.00021 1.57209 A28 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A29 2.10581 0.00000 0.00000 -0.00007 -0.00007 2.10574 A30 1.99329 0.00000 0.00000 -0.00004 -0.00004 1.99325 D1 0.01234 0.00000 0.00000 -0.00015 -0.00015 0.01219 D2 2.97171 0.00000 0.00000 -0.00012 -0.00012 2.97159 D3 2.73934 0.00000 0.00000 0.00019 0.00019 2.73953 D4 -0.58447 0.00000 0.00000 0.00022 0.00022 -0.58425 D5 -1.91853 0.00000 0.00000 -0.00018 -0.00018 -1.91871 D6 1.04084 0.00000 0.00000 -0.00015 -0.00015 1.04069 D7 -0.94335 0.00000 0.00000 -0.00019 -0.00019 -0.94354 D8 1.04987 0.00000 0.00000 -0.00016 -0.00016 1.04971 D9 -3.08766 0.00000 0.00000 -0.00020 -0.00020 -3.08785 D10 -2.92166 0.00000 0.00000 -0.00012 -0.00012 -2.92179 D11 -0.92844 0.00000 0.00000 -0.00009 -0.00009 -0.92854 D12 1.21721 0.00000 0.00000 -0.00013 -0.00013 1.21709 D13 1.23565 0.00000 0.00000 -0.00016 -0.00016 1.23549 D14 -3.05432 0.00000 0.00000 -0.00013 -0.00013 -3.05445 D15 -0.90866 0.00000 0.00000 -0.00016 -0.00016 -0.90882 D16 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D17 -2.96263 0.00000 0.00000 0.00002 0.00002 -2.96261 D18 2.96251 0.00000 0.00000 0.00011 0.00011 2.96261 D19 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D20 -2.97133 -0.00001 0.00000 -0.00026 -0.00026 -2.97159 D21 0.58423 0.00000 0.00000 0.00002 0.00002 0.58425 D22 -1.04054 0.00000 0.00000 -0.00015 -0.00015 -1.04069 D23 -0.01199 0.00000 0.00000 -0.00020 -0.00020 -0.01219 D24 -2.73961 0.00000 0.00000 0.00008 0.00008 -2.73953 D25 1.91880 0.00000 0.00000 -0.00008 -0.00008 1.91871 D26 0.90896 0.00000 0.00000 -0.00014 -0.00014 0.90882 D27 3.05458 0.00000 0.00000 -0.00013 -0.00013 3.05445 D28 -1.23532 0.00000 0.00000 -0.00017 -0.00017 -1.23549 D29 3.08801 0.00000 0.00000 -0.00015 -0.00015 3.08785 D30 -1.04956 0.00000 0.00000 -0.00015 -0.00015 -1.04971 D31 0.94373 0.00000 0.00000 -0.00019 -0.00019 0.94354 D32 -1.21696 0.00000 0.00000 -0.00012 -0.00012 -1.21709 D33 0.92866 0.00000 0.00000 -0.00012 -0.00012 0.92854 D34 2.92194 0.00000 0.00000 -0.00016 -0.00016 2.92179 D35 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D36 -1.78056 0.00000 0.00000 0.00013 0.00013 -1.78043 D37 1.78799 0.00001 0.00000 0.00048 0.00048 1.78847 D38 -1.78865 0.00000 0.00000 0.00018 0.00018 -1.78847 D39 2.71418 0.00000 0.00000 0.00011 0.00011 2.71429 D40 -0.00045 0.00000 0.00000 0.00045 0.00045 0.00000 D41 1.78056 0.00000 0.00000 -0.00013 -0.00013 1.78043 D42 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D43 -2.71443 0.00000 0.00000 0.00015 0.00015 -2.71429 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000517 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-1.211811D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1144 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(6,7) 1.3798 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0897 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0855 -DE/DX = 0.0 ! ! R11 R(7,14) 2.115 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.367 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9562 -DE/DX = 0.0 ! ! A3 A(2,1,11) 102.0603 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.7604 -DE/DX = 0.0 ! ! A5 A(3,1,11) 87.4135 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.929 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1402 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7146 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3408 -DE/DX = 0.0 ! ! A10 A(4,6,7) 120.7144 -DE/DX = 0.0 ! ! A11 A(4,6,9) 118.3393 -DE/DX = 0.0 ! ! A12 A(7,6,9) 120.1417 -DE/DX = 0.0 ! ! A13 A(6,7,8) 120.9632 -DE/DX = 0.0 ! ! A14 A(6,7,10) 121.7672 -DE/DX = 0.0 ! ! A15 A(6,7,14) 99.9153 -DE/DX = 0.0 ! ! A16 A(8,7,10) 113.3655 -DE/DX = 0.0 ! ! A17 A(8,7,14) 102.0619 -DE/DX = 0.0 ! ! A18 A(10,7,14) 87.3938 -DE/DX = 0.0 ! ! A19 A(1,11,12) 90.0702 -DE/DX = 0.0 ! ! A20 A(1,11,13) 89.6254 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.8922 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.203 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.6502 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.8965 -DE/DX = 0.0 ! ! A25 A(7,14,11) 109.8844 -DE/DX = 0.0 ! ! A26 A(7,14,15) 89.6089 -DE/DX = 0.0 ! ! A27 A(7,14,16) 90.0616 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.9026 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.6537 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2069 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.7072 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 170.2665 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 156.9528 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -33.4879 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) -109.9239 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) 59.6355 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -54.0498 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 60.1533 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) -176.9097 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) -167.3989 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -53.1959 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) 69.7412 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) 70.7974 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) -174.9995 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -52.0625 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -0.0042 -DE/DX = 0.0 ! ! D17 D(1,4,6,9) -169.7463 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 169.7391 -DE/DX = 0.0 ! ! D19 D(5,4,6,9) -0.0029 -DE/DX = 0.0 ! ! D20 D(4,6,7,8) -170.2449 -DE/DX = 0.0 ! ! D21 D(4,6,7,10) 33.4739 -DE/DX = 0.0 ! ! D22 D(4,6,7,14) -59.6187 -DE/DX = 0.0 ! ! D23 D(9,6,7,8) -0.6871 -DE/DX = 0.0 ! ! D24 D(9,6,7,10) -156.9683 -DE/DX = 0.0 ! ! D25 D(9,6,7,14) 109.939 -DE/DX = 0.0 ! ! D26 D(6,7,14,11) 52.0796 -DE/DX = 0.0 ! ! D27 D(6,7,14,15) 175.0143 -DE/DX = 0.0 ! ! D28 D(6,7,14,16) -70.7786 -DE/DX = 0.0 ! ! D29 D(8,7,14,11) 176.9298 -DE/DX = 0.0 ! ! D30 D(8,7,14,15) -60.1355 -DE/DX = 0.0 ! ! D31 D(8,7,14,16) 54.0715 -DE/DX = 0.0 ! ! D32 D(10,7,14,11) -69.7267 -DE/DX = 0.0 ! ! D33 D(10,7,14,15) 53.2081 -DE/DX = 0.0 ! ! D34 D(10,7,14,16) 167.4151 -DE/DX = 0.0 ! ! D35 D(1,11,14,7) -0.0116 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) -102.0184 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) 102.4443 -DE/DX = 0.0 ! ! D38 D(12,11,14,7) -102.482 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 155.5112 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.026 -DE/DX = 0.0 ! ! D41 D(13,11,14,7) 102.0184 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0116 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -155.5257 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377402 1.410741 0.509716 2 1 0 -0.262127 2.480992 0.400869 3 1 0 -0.062728 1.040310 1.480407 4 6 0 -1.259064 0.707393 -0.285106 5 1 0 -1.844344 1.225589 -1.044251 6 6 0 -1.261327 -0.703715 -0.285058 7 6 0 -0.381876 -1.409820 0.509739 8 1 0 -0.269697 -2.480376 0.400822 9 1 0 -1.848317 -1.220061 -1.044153 10 1 0 -0.065709 -1.040341 1.480269 11 6 0 1.457440 0.688840 -0.253871 12 1 0 1.294640 1.241553 -1.171282 13 1 0 1.985979 1.243936 0.510981 14 6 0 1.455465 -0.692914 -0.254164 15 1 0 1.982212 -1.249926 0.510491 16 1 0 1.290678 -1.244817 -1.171685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081930 0.000000 3 H 1.085578 1.811278 0.000000 4 C 1.379771 2.147114 2.158492 0.000000 5 H 2.144997 2.483509 3.095542 1.089670 0.000000 6 C 2.425678 3.407529 2.755926 1.411110 2.153717 7 C 2.820565 3.894176 2.654654 2.425660 3.391029 8 H 3.894130 4.961374 3.688302 3.407523 4.278075 9 H 3.391050 4.278070 3.830275 2.153706 2.445653 10 H 2.654605 3.688288 2.080653 2.755943 3.830298 11 C 2.114439 2.568541 2.332844 2.716747 3.437234 12 H 2.376995 2.536019 2.985699 2.755365 3.141594 13 H 2.369260 2.568348 2.275621 3.384071 4.134061 14 C 2.892798 3.667815 2.884044 3.054584 3.897901 15 H 3.556252 4.355321 3.219891 3.869101 4.815385 16 H 3.558313 4.331949 3.753279 3.331416 3.993433 6 7 8 9 10 6 C 0.000000 7 C 1.379754 0.000000 8 H 2.147158 1.081914 0.000000 9 H 1.089677 2.145003 2.483624 0.000000 10 H 2.158518 1.085544 1.811220 3.095593 0.000000 11 C 3.054812 2.893192 3.668181 3.898266 2.883971 12 H 3.332031 3.558977 4.332599 3.994231 3.753440 13 H 3.869369 3.556566 4.355538 4.815760 3.219762 14 C 2.716989 2.115023 2.569088 3.437578 2.333010 15 H 3.384049 2.369489 2.568488 4.134098 2.275604 16 H 2.755291 2.377362 2.536564 3.141682 2.985709 11 12 13 14 15 11 C 0.000000 12 H 1.083346 0.000000 13 H 1.082813 1.818781 0.000000 14 C 1.381755 2.146889 2.149018 0.000000 15 H 2.149058 3.083599 2.493865 1.082784 0.000000 16 H 2.146910 2.486373 3.083618 1.083327 1.818780 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377401 1.410741 0.509716 2 1 0 -0.262125 2.480992 0.400869 3 1 0 -0.062727 1.040310 1.480407 4 6 0 -1.259064 0.707394 -0.285106 5 1 0 -1.844343 1.225590 -1.044251 6 6 0 -1.261328 -0.703714 -0.285058 7 6 0 -0.381877 -1.409820 0.509739 8 1 0 -0.269699 -2.480376 0.400822 9 1 0 -1.848318 -1.220060 -1.044153 10 1 0 -0.065710 -1.040341 1.480269 11 6 0 1.457440 0.688839 -0.253871 12 1 0 1.294641 1.241552 -1.171282 13 1 0 1.985980 1.243934 0.510981 14 6 0 1.455464 -0.692915 -0.254164 15 1 0 1.982211 -1.249928 0.510491 16 1 0 1.290677 -1.244818 -1.171685 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990537 3.8662772 2.4556670 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RPM6|ZDO|C6H10|ST4215|17-Oct-2017|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.377402,1.410741,0.509 716|H,-0.262127,2.480992,0.400869|H,-0.062728,1.04031,1.480407|C,-1.25 9064,0.707393,-0.285106|H,-1.844344,1.225589,-1.044251|C,-1.261327,-0. 703715,-0.285058|C,-0.381876,-1.40982,0.509739|H,-0.269697,-2.480376,0 .400822|H,-1.848317,-1.220061,-1.044153|H,-0.065709,-1.040341,1.480269 |C,1.45744,0.68884,-0.253871|H,1.29464,1.241553,-1.171282|H,1.985979,1 .243936,0.510981|C,1.455465,-0.692914,-0.254164|H,1.982212,-1.249926,0 .510491|H,1.290678,-1.244817,-1.171685||Version=EM64W-G09RevD.01|State =1-A|HF=0.1128602|RMSD=2.161e-009|RMSF=5.501e-006|Dipole=0.2091526,-0. 0001601,0.0581173|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C6H10)]||@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 10:29:03 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational lab\Y3 Transition States\cyclohexene_TS_optfreq2_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.377402,1.410741,0.509716 H,0,-0.262127,2.480992,0.400869 H,0,-0.062728,1.04031,1.480407 C,0,-1.259064,0.707393,-0.285106 H,0,-1.844344,1.225589,-1.044251 C,0,-1.261327,-0.703715,-0.285058 C,0,-0.381876,-1.40982,0.509739 H,0,-0.269697,-2.480376,0.400822 H,0,-1.848317,-1.220061,-1.044153 H,0,-0.065709,-1.040341,1.480269 C,0,1.45744,0.68884,-0.253871 H,0,1.29464,1.241553,-1.171282 H,0,1.985979,1.243936,0.510981 C,0,1.455465,-0.692914,-0.254164 H,0,1.982212,-1.249926,0.510491 H,0,1.290678,-1.244817,-1.171685 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0856 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1144 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.3798 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.0855 calculate D2E/DX2 analytically ! ! R11 R(7,14) 2.115 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.367 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9562 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 102.0603 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.7604 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 87.4135 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 99.929 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1402 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7146 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3408 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 120.7144 calculate D2E/DX2 analytically ! ! A11 A(4,6,9) 118.3393 calculate D2E/DX2 analytically ! ! A12 A(7,6,9) 120.1417 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 120.9632 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 121.7672 calculate D2E/DX2 analytically ! ! A15 A(6,7,14) 99.9153 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 113.3655 calculate D2E/DX2 analytically ! ! A17 A(8,7,14) 102.0619 calculate D2E/DX2 analytically ! ! A18 A(10,7,14) 87.3938 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 90.0702 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 89.6254 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 109.8922 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.203 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.6502 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.8965 calculate D2E/DX2 analytically ! ! A25 A(7,14,11) 109.8844 calculate D2E/DX2 analytically ! ! A26 A(7,14,15) 89.6089 calculate D2E/DX2 analytically ! ! A27 A(7,14,16) 90.0616 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.9026 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.6537 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2069 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.7072 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 170.2665 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 156.9528 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -33.4879 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) -109.9239 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) 59.6355 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -54.0498 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) 60.1533 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) -176.9097 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) -167.3989 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) -53.1959 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) 69.7412 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) 70.7974 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) -174.9995 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) -52.0625 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -0.0042 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,9) -169.7463 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 169.7391 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,9) -0.0029 calculate D2E/DX2 analytically ! ! D20 D(4,6,7,8) -170.2449 calculate D2E/DX2 analytically ! ! D21 D(4,6,7,10) 33.4739 calculate D2E/DX2 analytically ! ! D22 D(4,6,7,14) -59.6187 calculate D2E/DX2 analytically ! ! D23 D(9,6,7,8) -0.6871 calculate D2E/DX2 analytically ! ! D24 D(9,6,7,10) -156.9683 calculate D2E/DX2 analytically ! ! D25 D(9,6,7,14) 109.939 calculate D2E/DX2 analytically ! ! D26 D(6,7,14,11) 52.0796 calculate D2E/DX2 analytically ! ! D27 D(6,7,14,15) 175.0143 calculate D2E/DX2 analytically ! ! D28 D(6,7,14,16) -70.7786 calculate D2E/DX2 analytically ! ! D29 D(8,7,14,11) 176.9298 calculate D2E/DX2 analytically ! ! D30 D(8,7,14,15) -60.1355 calculate D2E/DX2 analytically ! ! D31 D(8,7,14,16) 54.0715 calculate D2E/DX2 analytically ! ! D32 D(10,7,14,11) -69.7267 calculate D2E/DX2 analytically ! ! D33 D(10,7,14,15) 53.2081 calculate D2E/DX2 analytically ! ! D34 D(10,7,14,16) 167.4151 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,7) -0.0116 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) -102.0184 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) 102.4443 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,7) -102.482 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 155.5112 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.026 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,7) 102.0184 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0116 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -155.5257 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377402 1.410741 0.509716 2 1 0 -0.262127 2.480992 0.400869 3 1 0 -0.062728 1.040310 1.480407 4 6 0 -1.259064 0.707393 -0.285106 5 1 0 -1.844344 1.225589 -1.044251 6 6 0 -1.261327 -0.703715 -0.285058 7 6 0 -0.381876 -1.409820 0.509739 8 1 0 -0.269697 -2.480376 0.400822 9 1 0 -1.848317 -1.220061 -1.044153 10 1 0 -0.065709 -1.040341 1.480269 11 6 0 1.457440 0.688840 -0.253871 12 1 0 1.294640 1.241553 -1.171282 13 1 0 1.985979 1.243936 0.510981 14 6 0 1.455465 -0.692914 -0.254164 15 1 0 1.982212 -1.249926 0.510491 16 1 0 1.290678 -1.244817 -1.171685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081930 0.000000 3 H 1.085578 1.811278 0.000000 4 C 1.379771 2.147114 2.158492 0.000000 5 H 2.144997 2.483509 3.095542 1.089670 0.000000 6 C 2.425678 3.407529 2.755926 1.411110 2.153717 7 C 2.820565 3.894176 2.654654 2.425660 3.391029 8 H 3.894130 4.961374 3.688302 3.407523 4.278075 9 H 3.391050 4.278070 3.830275 2.153706 2.445653 10 H 2.654605 3.688288 2.080653 2.755943 3.830298 11 C 2.114439 2.568541 2.332844 2.716747 3.437234 12 H 2.376995 2.536019 2.985699 2.755365 3.141594 13 H 2.369260 2.568348 2.275621 3.384071 4.134061 14 C 2.892798 3.667815 2.884044 3.054584 3.897901 15 H 3.556252 4.355321 3.219891 3.869101 4.815385 16 H 3.558313 4.331949 3.753279 3.331416 3.993433 6 7 8 9 10 6 C 0.000000 7 C 1.379754 0.000000 8 H 2.147158 1.081914 0.000000 9 H 1.089677 2.145003 2.483624 0.000000 10 H 2.158518 1.085544 1.811220 3.095593 0.000000 11 C 3.054812 2.893192 3.668181 3.898266 2.883971 12 H 3.332031 3.558977 4.332599 3.994231 3.753440 13 H 3.869369 3.556566 4.355538 4.815760 3.219762 14 C 2.716989 2.115023 2.569088 3.437578 2.333010 15 H 3.384049 2.369489 2.568488 4.134098 2.275604 16 H 2.755291 2.377362 2.536564 3.141682 2.985709 11 12 13 14 15 11 C 0.000000 12 H 1.083346 0.000000 13 H 1.082813 1.818781 0.000000 14 C 1.381755 2.146889 2.149018 0.000000 15 H 2.149058 3.083599 2.493865 1.082784 0.000000 16 H 2.146910 2.486373 3.083618 1.083327 1.818780 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377401 1.410741 0.509716 2 1 0 -0.262125 2.480992 0.400869 3 1 0 -0.062727 1.040310 1.480407 4 6 0 -1.259064 0.707394 -0.285106 5 1 0 -1.844343 1.225590 -1.044251 6 6 0 -1.261328 -0.703714 -0.285058 7 6 0 -0.381877 -1.409820 0.509739 8 1 0 -0.269699 -2.480376 0.400822 9 1 0 -1.848318 -1.220060 -1.044153 10 1 0 -0.065710 -1.040341 1.480269 11 6 0 1.457440 0.688839 -0.253871 12 1 0 1.294641 1.241552 -1.171282 13 1 0 1.985980 1.243934 0.510981 14 6 0 1.455464 -0.692915 -0.254164 15 1 0 1.982211 -1.249928 0.510491 16 1 0 1.290677 -1.244818 -1.171685 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990537 3.8662772 2.4556670 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.713184628801 2.665914277392 0.963223481226 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.495344994932 4.688395404241 0.757532460840 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -0.118537450880 1.965900708787 2.797563630883 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.379285306048 1.336780378988 -0.538772423167 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.485303513151 2.316029697228 -1.973348568316 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -2.383563673231 -1.329827281861 -0.538681716312 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -0.721643095159 -2.664173547627 0.963266944927 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.509656961613 -4.687231349936 0.757443643711 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -3.492814717412 -2.305579014265 -1.973163375155 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.124173550978 -1.965959855277 2.797302848676 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.754163267635 1.301716599763 -0.479746827406 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 2.446516604044 2.346193021007 -2.213402368703 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 3.752957982264 2.350695299221 0.965613984784 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.750429181456 -1.309420040572 -0.480300517163 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 3.745835996092 -2.362020888871 0.964688018979 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 2.439026131454 -2.352365338632 -2.214163928334 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 144.0469590880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\cyclohexene_TS_optfreq2_PM6.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=895192. 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) = 0.112860191801 A.U. after 2 cycles NFock= 1 Conv=0.15D-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=4.20D-08 Max=4.99D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-08 Max=1.47D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95266 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95266 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34940 -0.08905 0.47061 0.36864 -0.04142 2 1PX -0.04162 0.11789 -0.05607 0.05860 0.16482 3 1PY -0.09839 0.03964 0.01121 0.08486 0.02283 4 1PZ -0.05786 0.03543 -0.05758 0.12103 0.05063 5 2 H 1S 0.12147 -0.01616 0.22681 0.21650 0.00732 6 3 H 1S 0.16153 -0.00767 0.17523 0.23627 0.03387 7 4 C 1S 0.42080 -0.30386 0.28796 -0.26965 -0.18313 8 1PX 0.08908 0.01601 0.08342 0.15020 0.01579 9 1PY -0.06864 0.06951 0.20451 0.20369 -0.12120 10 1PZ 0.05900 -0.01159 0.06470 0.17738 -0.00877 11 5 H 1S 0.13873 -0.12355 0.13524 -0.18308 -0.11904 12 6 C 1S 0.42076 -0.30416 -0.28772 -0.26958 0.18324 13 1PX 0.08928 0.01569 -0.08280 0.14957 -0.01627 14 1PY 0.06838 -0.06935 0.20481 -0.20422 -0.12107 15 1PZ 0.05898 -0.01165 -0.06470 0.17740 0.00865 16 7 C 1S 0.34931 -0.08959 -0.47055 0.36873 0.04127 17 1PX -0.04132 0.11777 0.05598 0.05833 -0.16472 18 1PY 0.09852 -0.04000 0.01103 -0.08504 0.02333 19 1PZ -0.05785 0.03550 0.05756 0.12101 -0.05071 20 8 H 1S 0.12143 -0.01641 -0.22679 0.21654 -0.00739 21 9 H 1S 0.13872 -0.12369 -0.13513 -0.18304 0.11915 22 10 H 1S 0.16150 -0.00786 -0.17525 0.23630 -0.03402 23 11 C 1S 0.27706 0.50625 0.11905 -0.12789 0.40902 24 1PX -0.04603 0.04464 -0.03275 -0.05727 0.03740 25 1PY -0.06277 -0.14404 0.08531 0.08329 0.27837 26 1PZ 0.01254 -0.00512 0.01094 0.06220 -0.00316 27 12 H 1S 0.11894 0.19667 0.08197 -0.05933 0.27197 28 13 H 1S 0.11321 0.21074 0.07918 -0.01899 0.28970 29 14 C 1S 0.27701 0.50612 -0.11965 -0.12810 -0.40900 30 1PX -0.04583 0.04506 0.03290 -0.05748 -0.03650 31 1PY 0.06294 0.14400 0.08502 -0.08300 0.27851 32 1PZ 0.01257 -0.00507 -0.01091 0.06216 0.00324 33 15 H 1S 0.11319 0.21065 -0.07945 -0.01911 -0.28971 34 16 H 1S 0.11892 0.19657 -0.08220 -0.05946 -0.27196 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53048 -0.51234 1 1 C 1S -0.23981 0.06010 -0.00920 -0.00422 0.02884 2 1PX -0.15003 -0.01490 0.08318 0.24097 0.00967 3 1PY -0.11891 0.34627 0.09858 0.04784 0.04851 4 1PZ -0.25308 -0.15536 0.15886 0.30684 0.14798 5 2 H 1S -0.18739 0.26316 0.05770 0.03529 0.03353 6 3 H 1S -0.24396 -0.14804 0.10465 0.23684 0.10548 7 4 C 1S 0.28063 0.00134 0.02508 -0.01992 -0.01972 8 1PX -0.07019 -0.12974 -0.20771 -0.18694 -0.14001 9 1PY 0.16675 0.29740 -0.03766 -0.28585 0.05553 10 1PZ -0.11747 -0.23169 -0.13227 -0.16012 -0.07061 11 5 H 1S 0.25965 0.24390 0.13830 0.04720 0.10207 12 6 C 1S -0.28059 0.00140 0.02504 -0.01988 -0.01983 13 1PX 0.07070 -0.13070 -0.20757 -0.18603 -0.14051 14 1PY 0.16652 -0.29703 0.03834 0.28642 -0.05511 15 1PZ 0.11735 -0.23169 -0.13228 -0.16014 -0.07106 16 7 C 1S 0.23980 0.06007 -0.00920 -0.00423 0.02871 17 1PX 0.14975 -0.01601 0.08294 0.24086 0.00974 18 1PY -0.11945 -0.34617 -0.09887 -0.04852 -0.04958 19 1PZ 0.25300 -0.15539 0.15880 0.30686 0.14770 20 8 H 1S 0.18744 0.26310 0.05774 0.03525 0.03425 21 9 H 1S -0.25958 0.24395 0.13827 0.04724 0.10239 22 10 H 1S 0.24392 -0.14806 0.10462 0.23689 0.10506 23 11 C 1S 0.14378 0.01029 -0.00306 -0.02073 0.02210 24 1PX 0.03200 0.00571 0.20034 -0.10957 -0.11653 25 1PY 0.09357 0.09573 0.04425 0.19096 -0.56122 26 1PZ -0.04974 -0.13625 0.42618 -0.22190 -0.02993 27 12 H 1S 0.12473 0.11911 -0.24210 0.19868 -0.17013 28 13 H 1S 0.07762 -0.02121 0.28217 -0.07455 -0.25515 29 14 C 1S -0.14377 0.01039 -0.00305 -0.02073 0.02207 30 1PX -0.03166 0.00545 0.20023 -0.11017 -0.11488 31 1PY 0.09372 -0.09574 -0.04500 -0.19055 0.56158 32 1PZ 0.04968 -0.13626 0.42614 -0.22203 -0.02986 33 15 H 1S -0.07767 -0.02112 0.28216 -0.07457 -0.25525 34 16 H 1S -0.12470 0.11915 -0.24211 0.19873 -0.17002 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.05070 0.00712 0.05267 0.00572 0.01052 2 1PX 0.08822 0.31291 -0.11417 -0.07380 -0.10596 3 1PY 0.48458 0.04596 0.01149 0.33003 0.05717 4 1PZ -0.11745 -0.22672 -0.29443 -0.03722 -0.23676 5 2 H 1S 0.34736 0.08510 0.05368 0.26968 0.06266 6 3 H 1S -0.18657 -0.09162 -0.20035 -0.15840 -0.18458 7 4 C 1S -0.06369 -0.02319 -0.06554 0.04698 -0.02026 8 1PX -0.14294 0.28470 0.25072 -0.04311 0.14712 9 1PY 0.00437 -0.18539 -0.02558 -0.38696 0.00507 10 1PZ -0.20137 -0.27587 0.20711 0.19847 0.13769 11 5 H 1S 0.12706 -0.05486 -0.27256 -0.22241 -0.16197 12 6 C 1S 0.06365 -0.02297 0.06561 0.04696 0.02030 13 1PX 0.14258 0.28458 -0.25164 -0.04169 -0.14718 14 1PY 0.00374 0.18437 -0.02523 0.38711 0.00570 15 1PZ 0.20131 -0.27638 -0.20628 0.19850 -0.13746 16 7 C 1S 0.05076 0.00693 -0.05269 0.00575 -0.01052 17 1PX -0.08679 0.31292 0.11338 -0.07476 0.10601 18 1PY 0.48478 -0.04679 0.01125 -0.32978 0.05663 19 1PZ 0.11785 -0.22580 0.29504 -0.03749 0.23671 20 8 H 1S -0.34734 0.08487 -0.05389 0.26968 -0.06249 21 9 H 1S -0.12683 -0.05413 0.27269 -0.22253 0.16184 22 10 H 1S 0.18682 -0.09094 0.20059 -0.15857 0.18442 23 11 C 1S -0.02234 -0.01004 0.00109 0.00355 0.00034 24 1PX -0.00037 -0.30346 -0.11875 0.16828 0.15865 25 1PY -0.00414 -0.03380 0.00209 -0.10888 0.00064 26 1PZ -0.04548 0.18928 -0.27004 -0.04948 0.37577 27 12 H 1S 0.02427 -0.09151 0.19987 -0.03121 -0.27945 28 13 H 1S -0.03524 -0.02529 -0.20540 -0.00891 0.28243 29 14 C 1S 0.02239 -0.01006 -0.00107 0.00359 -0.00033 30 1PX 0.00021 -0.30291 0.11965 0.16862 -0.15853 31 1PY -0.00293 0.03461 0.00157 0.10841 0.00128 32 1PZ 0.04544 0.18996 0.26954 -0.04921 -0.37575 33 15 H 1S 0.03472 -0.02469 0.20548 -0.00878 -0.28238 34 16 H 1S -0.02467 -0.09194 -0.19966 -0.03139 0.27942 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.05687 0.04537 0.08129 0.01838 0.04932 2 1PX -0.46710 0.04234 0.47960 -0.02916 0.34798 3 1PY 0.16015 -0.04076 -0.14541 -0.00670 -0.09880 4 1PZ 0.26490 0.03844 -0.28355 0.02087 -0.17993 5 2 H 1S 0.04117 -0.00933 -0.00711 0.00187 0.02129 6 3 H 1S -0.00509 0.09715 -0.01220 0.07275 -0.01734 7 4 C 1S -0.00060 -0.00637 0.00427 -0.01677 0.05369 8 1PX -0.20118 0.34498 -0.22951 0.34315 -0.30373 9 1PY 0.03531 -0.02295 0.04776 -0.00974 0.00339 10 1PZ 0.24945 -0.30051 0.20957 -0.29203 0.29854 11 5 H 1S -0.05362 0.00746 0.03354 0.01106 -0.00099 12 6 C 1S 0.00038 -0.00637 0.00424 0.01679 -0.05369 13 1PX 0.21196 0.33856 -0.22831 -0.34414 0.30366 14 1PY 0.03524 0.02074 -0.04696 -0.00883 0.00239 15 1PZ -0.25873 -0.29265 0.20847 0.29296 -0.29848 16 7 C 1S 0.05818 0.04355 0.08130 -0.01803 -0.04919 17 1PX 0.46881 0.02808 0.48004 0.03132 -0.34797 18 1PY 0.16000 0.03574 0.14404 -0.00614 -0.09766 19 1PZ -0.26375 0.04658 -0.28364 -0.02217 0.17983 20 8 H 1S -0.04147 -0.00811 -0.00706 -0.00184 -0.02131 21 9 H 1S 0.05386 0.00584 0.03357 -0.01090 0.00102 22 10 H 1S 0.00815 0.09691 -0.01186 -0.07276 0.01734 23 11 C 1S 0.02440 -0.07555 -0.04521 -0.07026 -0.05853 24 1PX 0.22524 0.47368 0.21285 0.48747 0.34849 25 1PY 0.02084 -0.10100 -0.04229 -0.07108 -0.05683 26 1PZ -0.11184 -0.18411 -0.09038 -0.19725 -0.14655 27 12 H 1S 0.07536 -0.02468 -0.04285 0.03121 0.00194 28 13 H 1S 0.05200 -0.01086 -0.04864 0.04297 -0.00082 29 14 C 1S -0.02672 -0.07468 -0.04550 0.06996 0.05843 30 1PX -0.21056 0.48077 0.21535 -0.48678 -0.34844 31 1PY 0.02455 0.09896 0.04201 -0.06949 -0.05579 32 1PZ 0.10617 -0.18754 -0.09137 0.19690 0.14650 33 15 H 1S -0.05230 -0.00929 -0.04844 -0.04315 0.00076 34 16 H 1S -0.07602 -0.02234 -0.04266 -0.03134 -0.00195 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.03956 -0.14401 0.02928 -0.01850 0.14530 2 1PX 0.13044 0.22031 -0.00109 0.00923 -0.10999 3 1PY 0.22576 0.08887 0.00190 0.03993 -0.40388 4 1PZ 0.02709 0.31199 0.00556 -0.01830 0.08001 5 2 H 1S -0.24695 0.04565 -0.02660 -0.02833 0.29833 6 3 H 1S 0.07515 -0.20596 -0.01963 0.03853 -0.28612 7 4 C 1S -0.14339 0.07221 0.00621 0.02406 -0.24197 8 1PX 0.05812 0.29678 0.00656 0.00118 -0.07249 9 1PY 0.56916 0.06166 -0.03707 0.01707 -0.15050 10 1PZ 0.04740 0.29522 -0.00636 0.00454 -0.06969 11 5 H 1S -0.11071 0.31078 0.01452 -0.02070 0.16607 12 6 C 1S 0.14345 0.07205 -0.00627 0.02405 -0.24203 13 1PX -0.05614 0.29655 -0.00668 0.00114 -0.07209 14 1PY 0.56930 -0.06286 -0.03698 -0.01735 0.15091 15 1PZ -0.04730 0.29519 0.00632 0.00460 -0.06973 16 7 C 1S 0.03952 -0.14401 -0.02912 -0.01874 0.14538 17 1PX -0.12964 0.22005 0.00105 0.00914 -0.10883 18 1PY 0.22604 -0.08965 0.00197 -0.03991 0.40413 19 1PZ -0.02691 0.31184 -0.00546 -0.01825 0.07979 20 8 H 1S 0.24689 0.04552 0.02656 -0.02809 0.29820 21 9 H 1S 0.11083 0.31074 -0.01449 -0.02079 0.16613 22 10 H 1S -0.07523 -0.20581 0.01945 0.03859 -0.28594 23 11 C 1S -0.01086 0.00309 -0.20500 -0.02563 0.01615 24 1PX 0.00028 -0.01142 0.06970 -0.17204 -0.00043 25 1PY 0.02359 0.00190 0.62750 -0.01881 0.01635 26 1PZ -0.00048 -0.00452 -0.02451 -0.39950 -0.04765 27 12 H 1S -0.00330 -0.00746 -0.16546 -0.36638 -0.06331 28 13 H 1S -0.00910 0.00535 -0.16697 0.41195 0.02789 29 14 C 1S 0.01088 0.00309 0.20529 -0.02420 0.01623 30 1PX -0.00021 -0.01143 -0.06664 -0.17242 -0.00052 31 1PY 0.02359 -0.00182 0.62747 0.02376 -0.01604 32 1PZ 0.00050 -0.00453 0.02749 -0.39908 -0.04762 33 15 H 1S 0.00907 0.00539 0.16403 0.41289 0.02795 34 16 H 1S 0.00328 -0.00746 0.16785 -0.36510 -0.06321 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.21328 -0.16712 0.39976 0.00819 0.18647 2 1PX 0.23203 -0.01915 0.04597 -0.01075 0.05134 3 1PY 0.03847 0.11577 0.14279 0.01538 0.36961 4 1PZ 0.34144 -0.15130 0.14473 0.01116 -0.00794 5 2 H 1S 0.14838 -0.00116 -0.38463 -0.00004 -0.43410 6 3 H 1S -0.20146 0.31435 -0.32111 0.00313 -0.02450 7 4 C 1S 0.35225 0.34023 -0.00603 0.07379 0.15125 8 1PX 0.24866 -0.13160 -0.05848 -0.04248 0.07821 9 1PY 0.03087 -0.05515 -0.03330 0.00481 -0.28469 10 1PZ 0.17390 -0.15554 -0.08070 -0.07034 0.10173 11 5 H 1S -0.04830 -0.39963 -0.05203 -0.11420 0.11047 12 6 C 1S -0.35211 -0.34041 -0.00656 -0.07373 -0.15156 13 1PX -0.24866 0.13155 -0.05812 0.04254 -0.07904 14 1PY 0.03158 -0.05545 0.03310 0.00462 -0.28424 15 1PZ -0.17400 0.15573 -0.08036 0.07036 -0.10157 16 7 C 1S 0.21338 0.16668 0.39959 -0.00847 -0.18673 17 1PX -0.23192 0.01944 0.04572 0.01075 -0.05043 18 1PY 0.03900 0.11587 -0.14248 0.01541 0.36991 19 1PZ -0.34147 0.15099 0.14490 -0.01122 0.00767 20 8 H 1S -0.14864 0.00159 -0.38416 0.00029 0.43440 21 9 H 1S 0.04805 0.39996 -0.05147 0.11416 -0.11008 22 10 H 1S 0.20152 -0.31390 -0.32137 -0.00292 0.02484 23 11 C 1S -0.00712 -0.08899 0.09928 0.47095 0.02666 24 1PX -0.01920 -0.03847 0.02263 0.13195 -0.00507 25 1PY 0.00769 0.02381 0.06778 -0.03125 -0.04031 26 1PZ 0.00274 -0.01445 -0.01960 0.06213 -0.02916 27 12 H 1S 0.00437 0.03603 -0.10354 -0.25328 -0.01876 28 13 H 1S 0.00312 0.07164 -0.07822 -0.40774 0.02336 29 14 C 1S 0.00713 0.08889 0.09913 -0.47072 -0.02683 30 1PX 0.01918 0.03850 0.02238 -0.13194 0.00494 31 1PY 0.00763 0.02375 -0.06806 -0.03099 -0.04021 32 1PZ -0.00280 0.01453 -0.01952 -0.06226 0.02920 33 15 H 1S -0.00308 -0.07159 -0.07827 0.40757 -0.02324 34 16 H 1S -0.00443 -0.03588 -0.10347 0.25298 0.01897 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09231 -0.00043 0.10188 0.31153 2 1PX -0.12638 0.00500 0.04614 0.02321 3 1PY 0.14325 0.02433 -0.01156 -0.08963 4 1PZ -0.22871 -0.01005 0.05707 0.17351 5 2 H 1S -0.19897 -0.02486 -0.06153 -0.10412 6 3 H 1S 0.17198 0.01508 -0.12863 -0.38417 7 4 C 1S -0.29832 0.01275 0.01753 0.06274 8 1PX 0.06771 0.01001 -0.03871 -0.19784 9 1PY -0.24343 -0.02366 0.01523 0.05233 10 1PZ 0.12827 0.01381 -0.02892 -0.26128 11 5 H 1S 0.39647 0.01061 -0.05161 -0.28371 12 6 C 1S -0.29807 -0.01255 0.01759 -0.06279 13 1PX 0.06842 -0.01064 -0.03834 0.19810 14 1PY 0.24346 -0.02380 -0.01468 0.05175 15 1PZ 0.12818 -0.01422 -0.02836 0.26134 16 7 C 1S 0.09247 0.00193 0.10155 -0.31182 17 1PX -0.12684 -0.00429 0.04624 -0.02368 18 1PY -0.14318 0.02448 0.01096 -0.08960 19 1PZ -0.22880 0.01082 0.05675 -0.17369 20 8 H 1S -0.19936 0.02392 -0.06180 0.10427 21 9 H 1S 0.39631 -0.01130 -0.05101 0.28382 22 10 H 1S 0.17208 -0.01691 -0.12804 0.38455 23 11 C 1S -0.04498 -0.10997 -0.35833 -0.06462 24 1PX -0.00381 0.16367 -0.05381 0.01039 25 1PY -0.03317 0.00297 -0.27283 -0.01608 26 1PZ 0.00745 0.45140 0.04431 -0.00110 27 12 H 1S 0.04554 0.42879 0.37116 0.05657 28 13 H 1S 0.04075 -0.26875 0.33315 0.05574 29 14 C 1S -0.04513 0.10493 -0.36007 0.06493 30 1PX -0.00372 -0.16452 -0.05071 -0.01039 31 1PY 0.03322 0.00747 0.27304 -0.01629 32 1PZ 0.00747 -0.45089 0.05067 0.00105 33 15 H 1S 0.04088 0.27358 0.32965 -0.05605 34 16 H 1S 0.04567 -0.42371 0.37732 -0.05690 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03124 0.98514 3 1PY 0.03044 -0.00276 1.08813 4 1PZ 0.03545 0.02432 -0.04797 1.07115 5 2 H 1S 0.55286 0.07402 0.80662 -0.10563 0.86534 6 3 H 1S 0.55215 0.24613 -0.30685 0.70781 -0.00635 7 4 C 1S 0.29852 -0.33440 -0.25560 -0.27038 -0.01343 8 1PX 0.36449 0.19544 -0.34455 -0.51681 -0.01605 9 1PY 0.23825 -0.30706 -0.06549 -0.17996 -0.00249 10 1PZ 0.25173 -0.62781 -0.12676 0.07672 -0.00265 11 5 H 1S -0.01270 0.01420 0.00700 0.02011 -0.01991 12 6 C 1S -0.00276 0.00243 0.01311 -0.00890 0.04892 13 1PX 0.00707 0.00221 -0.01873 0.01477 -0.00297 14 1PY -0.00749 0.02568 0.01551 0.00067 0.06705 15 1PZ -0.01580 0.02079 0.00110 -0.01487 0.00970 16 7 C 1S -0.03375 -0.04132 0.02951 0.01849 0.01343 17 1PX -0.04145 -0.22931 0.07265 0.12797 0.01324 18 1PY -0.02940 -0.07187 0.02697 0.04439 0.00994 19 1PZ 0.01852 0.12790 -0.04479 -0.11505 -0.00218 20 8 H 1S 0.01342 0.01320 -0.00997 -0.00217 0.00219 21 9 H 1S 0.03982 -0.05915 -0.02659 -0.02002 -0.01274 22 10 H 1S 0.00452 0.00083 -0.01640 0.00242 0.00060 23 11 C 1S 0.01377 0.10901 -0.04846 -0.06671 -0.00498 24 1PX -0.13457 -0.39948 0.14968 0.22185 0.00256 25 1PY 0.01965 0.08638 -0.01768 -0.05022 0.00106 26 1PZ 0.04809 0.17378 -0.05825 -0.09424 -0.00024 27 12 H 1S 0.00667 0.01390 -0.00273 -0.01081 0.00619 28 13 H 1S -0.00044 0.02489 -0.00044 -0.01252 0.00680 29 14 C 1S -0.00427 0.00869 0.00407 -0.01253 0.00904 30 1PX 0.03245 0.00859 -0.00736 0.01820 0.00548 31 1PY 0.00087 -0.02250 0.01023 0.01453 0.01367 32 1PZ -0.01399 -0.00302 0.00282 -0.00980 -0.00215 33 15 H 1S 0.00897 0.03437 -0.01423 -0.02079 -0.00197 34 16 H 1S 0.00882 0.03337 -0.01346 -0.01840 -0.00233 6 7 8 9 10 6 3 H 1S 0.85080 7 4 C 1S 0.00168 1.10057 8 1PX -0.02995 -0.05273 1.00949 9 1PY -0.00602 0.02907 -0.02696 0.99317 10 1PZ 0.00070 -0.03461 0.00517 -0.02304 1.05073 11 5 H 1S 0.07758 0.56720 -0.42485 0.38071 -0.56418 12 6 C 1S -0.01652 0.28490 -0.01736 -0.48754 0.03091 13 1PX 0.03880 -0.01581 0.36982 0.01195 -0.24240 14 1PY -0.01714 0.48759 -0.01522 -0.64804 0.01694 15 1PZ -0.03440 0.03089 -0.24247 -0.01612 0.31145 16 7 C 1S 0.00453 -0.00277 0.00710 0.00747 -0.01580 17 1PX 0.00089 0.00239 0.00219 -0.02564 0.02081 18 1PY 0.01641 -0.01312 0.01878 0.01553 -0.00117 19 1PZ 0.00241 -0.00890 0.01477 -0.00071 -0.01489 20 8 H 1S 0.00059 0.04892 -0.00320 -0.06704 0.00973 21 9 H 1S 0.00759 -0.01954 0.00769 0.01993 -0.01000 22 10 H 1S 0.04882 -0.01653 0.03885 0.01702 -0.03439 23 11 C 1S 0.00531 -0.00181 -0.02102 0.00432 0.02367 24 1PX -0.02222 0.00221 -0.00773 -0.00046 0.01326 25 1PY -0.00132 -0.00069 -0.02387 0.00602 0.02094 26 1PZ 0.01234 0.00571 -0.00271 0.00785 0.00324 27 12 H 1S 0.00105 0.00072 -0.02826 0.00434 0.02081 28 13 H 1S 0.00607 0.00802 -0.03160 0.00801 0.03353 29 14 C 1S -0.00851 -0.00625 -0.03932 0.00585 0.02947 30 1PX 0.05386 0.01330 0.21627 -0.02359 -0.17263 31 1PY 0.00726 0.00010 0.02901 -0.00580 -0.02438 32 1PZ -0.01926 -0.00548 -0.08634 0.01124 0.06745 33 15 H 1S 0.00585 0.00204 0.00864 -0.00213 -0.00719 34 16 H 1S 0.00252 0.00161 0.00247 0.00098 -0.00103 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S -0.01954 1.10056 13 1PX 0.00763 -0.05282 1.00963 14 1PY -0.01996 -0.02890 0.02690 0.99299 15 1PZ -0.01001 -0.03461 0.00529 0.02304 1.05067 16 7 C 1S 0.03982 0.29855 0.36368 -0.23943 0.25180 17 1PX -0.05908 -0.33361 0.19749 0.30620 -0.62746 18 1PY 0.02676 0.25663 0.34376 -0.06753 0.12867 19 1PZ -0.02000 -0.27036 -0.51632 0.18159 0.07686 20 8 H 1S -0.01274 -0.01343 -0.01602 0.00255 -0.00267 21 9 H 1S -0.01510 0.56720 -0.42610 -0.37938 -0.56415 22 10 H 1S 0.00759 0.00167 -0.02992 0.00612 0.00068 23 11 C 1S 0.00421 -0.00625 -0.03935 -0.00573 0.02949 24 1PX -0.02531 0.01330 0.21607 0.02284 -0.17242 25 1PY 0.00146 -0.00014 -0.02963 -0.00576 0.02486 26 1PZ 0.00861 -0.00548 -0.08628 -0.01095 0.06739 27 12 H 1S 0.00670 0.00161 0.00247 -0.00099 -0.00104 28 13 H 1S 0.00015 0.00203 0.00866 0.00210 -0.00720 29 14 C 1S 0.00346 -0.00181 -0.02102 -0.00425 0.02366 30 1PX -0.00330 0.00221 -0.00766 0.00051 0.01318 31 1PY -0.00006 0.00068 0.02390 0.00595 -0.02097 32 1PZ 0.00161 0.00571 -0.00273 -0.00784 0.00324 33 15 H 1S 0.00247 0.00801 -0.03161 -0.00789 0.03351 34 16 H 1S 0.00308 0.00072 -0.02821 -0.00424 0.02076 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX 0.03114 0.98523 18 1PY -0.03054 0.00310 1.08812 19 1PZ 0.03544 0.02444 0.04790 1.07116 20 8 H 1S 0.55288 0.07162 -0.80682 -0.10568 0.86534 21 9 H 1S -0.01270 0.01419 -0.00704 0.02011 -0.01991 22 10 H 1S 0.55217 0.24730 0.30612 0.70771 -0.00634 23 11 C 1S -0.00427 0.00869 -0.00409 -0.01255 0.00903 24 1PX 0.03243 0.00872 0.00739 0.01813 0.00540 25 1PY -0.00096 0.02250 0.01013 -0.01458 -0.01366 26 1PZ -0.01398 -0.00305 -0.00282 -0.00978 -0.00214 27 12 H 1S 0.00882 0.03345 0.01337 -0.01843 -0.00233 28 13 H 1S 0.00896 0.03441 0.01412 -0.02079 -0.00197 29 14 C 1S 0.01370 0.10898 0.04807 -0.06665 -0.00498 30 1PX -0.13447 -0.40007 -0.14850 0.22203 0.00256 31 1PY -0.01922 -0.08522 -0.01700 0.04958 -0.00106 32 1PZ 0.04804 0.17394 0.05774 -0.09431 -0.00025 33 15 H 1S -0.00043 0.02489 0.00036 -0.01253 0.00681 34 16 H 1S 0.00667 0.01390 0.00269 -0.01080 0.00620 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S 0.07759 0.85079 23 11 C 1S 0.00346 -0.00851 1.11900 24 1PX -0.00329 0.05379 0.01119 1.02286 25 1PY 0.00007 -0.00741 0.05836 0.00965 1.02273 26 1PZ 0.00160 -0.01923 -0.00606 0.03900 -0.00823 27 12 H 1S 0.00308 0.00253 0.55444 -0.14373 0.39688 28 13 H 1S 0.00247 0.00585 0.55471 0.38455 0.39787 29 14 C 1S 0.00421 0.00531 0.30558 -0.07464 -0.49423 30 1PX -0.02531 -0.02224 -0.07331 0.66160 -0.05365 31 1PY -0.00139 0.00138 0.49441 0.04990 -0.64641 32 1PZ 0.00861 0.01236 0.03040 -0.22476 0.02028 33 15 H 1S 0.00015 0.00609 -0.00971 0.01903 0.01498 34 16 H 1S 0.00670 0.00105 -0.00745 0.01684 0.01201 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S -0.69504 0.85614 28 13 H 1S 0.59521 -0.01059 0.86255 29 14 C 1S 0.03015 -0.00745 -0.00971 1.11901 30 1PX -0.22479 0.01684 0.01902 0.01104 1.02283 31 1PY -0.01995 -0.01205 -0.01502 -0.05839 -0.00965 32 1PZ 0.19358 0.00264 -0.01897 -0.00609 0.03903 33 15 H 1S -0.01895 0.07692 -0.02605 0.55474 0.38329 34 16 H 1S 0.00266 -0.02616 0.07692 0.55446 -0.14512 31 32 33 34 31 1PY 1.02278 32 1PZ 0.00808 1.11572 33 15 H 1S -0.39927 0.59507 0.86255 34 16 H 1S -0.39620 -0.69513 -0.01059 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98514 3 1PY 0.00000 0.00000 1.08813 4 1PZ 0.00000 0.00000 0.00000 1.07115 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85080 7 4 C 1S 0.00000 1.10057 8 1PX 0.00000 0.00000 1.00949 9 1PY 0.00000 0.00000 0.00000 0.99317 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05073 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00963 14 1PY 0.00000 0.00000 0.00000 0.99299 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05067 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX 0.00000 0.98523 18 1PY 0.00000 0.00000 1.08812 19 1PZ 0.00000 0.00000 0.00000 1.07116 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S 0.00000 0.85079 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02286 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02273 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86255 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02283 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02278 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98514 3 1PY 1.08813 4 1PZ 1.07115 5 2 H 1S 0.86534 6 3 H 1S 0.85080 7 4 C 1S 1.10057 8 1PX 1.00949 9 1PY 0.99317 10 1PZ 1.05073 11 5 H 1S 0.86249 12 6 C 1S 1.10056 13 1PX 1.00963 14 1PY 0.99299 15 1PZ 1.05067 16 7 C 1S 1.12397 17 1PX 0.98523 18 1PY 1.08812 19 1PZ 1.07116 20 8 H 1S 0.86534 21 9 H 1S 0.86250 22 10 H 1S 0.85079 23 11 C 1S 1.11900 24 1PX 1.02286 25 1PY 1.02273 26 1PZ 1.11572 27 12 H 1S 0.85614 28 13 H 1S 0.86255 29 14 C 1S 1.11901 30 1PX 1.02283 31 1PY 1.02278 32 1PZ 1.11572 33 15 H 1S 0.86255 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268385 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865344 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850797 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153965 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862494 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153852 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268491 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865335 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862501 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850794 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280307 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856141 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862554 0.000000 0.000000 0.000000 14 C 0.000000 4.280346 0.000000 0.000000 15 H 0.000000 0.000000 0.862552 0.000000 16 H 0.000000 0.000000 0.000000 0.856140 Mulliken charges: 1 1 C -0.268385 2 H 0.134656 3 H 0.149203 4 C -0.153965 5 H 0.137506 6 C -0.153852 7 C -0.268491 8 H 0.134665 9 H 0.137499 10 H 0.149206 11 C -0.280307 12 H 0.143859 13 H 0.137446 14 C -0.280346 15 H 0.137448 16 H 0.143860 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015473 4 C -0.016460 6 C -0.016354 7 C 0.015380 11 C 0.000997 14 C 0.000962 APT charges: 1 1 C -0.219617 2 H 0.154933 3 H 0.122219 4 C -0.194537 5 H 0.154286 6 C -0.194210 7 C -0.219851 8 H 0.154920 9 H 0.154253 10 H 0.122240 11 C -0.303757 12 H 0.135706 13 H 0.150697 14 C -0.303752 15 H 0.150700 16 H 0.135694 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057535 4 C -0.040251 6 C -0.039958 7 C 0.057308 11 C -0.017354 14 C -0.017357 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0004 Z= 0.1477 Tot= 0.5518 N-N= 1.440469590880D+02 E-N=-2.461439463141D+02 KE=-2.102705446554D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057657 -1.075203 2 O -0.952664 -0.971430 3 O -0.926220 -0.941263 4 O -0.805962 -0.818322 5 O -0.751838 -0.777566 6 O -0.656494 -0.680202 7 O -0.619261 -0.613088 8 O -0.588254 -0.586492 9 O -0.530476 -0.499583 10 O -0.512343 -0.489805 11 O -0.501751 -0.505157 12 O -0.462289 -0.453822 13 O -0.461047 -0.480587 14 O -0.440216 -0.447708 15 O -0.429250 -0.457710 16 O -0.327548 -0.360858 17 O -0.325329 -0.354729 18 V 0.017320 -0.260070 19 V 0.030666 -0.254564 20 V 0.098260 -0.218328 21 V 0.184947 -0.168042 22 V 0.193658 -0.188138 23 V 0.209700 -0.151707 24 V 0.210098 -0.237065 25 V 0.216294 -0.211591 26 V 0.218227 -0.178885 27 V 0.224917 -0.243712 28 V 0.229014 -0.244549 29 V 0.234957 -0.245863 30 V 0.238251 -0.189014 31 V 0.239727 -0.207082 32 V 0.244455 -0.201742 33 V 0.244615 -0.228607 34 V 0.249275 -0.209640 Total kinetic energy from orbitals=-2.102705446554D+01 Exact polarizability: 62.761 0.007 67.156 6.715 -0.012 33.560 Approx polarizability: 52.478 0.009 60.150 7.643 -0.013 24.972 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 --- -948.7182 -2.1286 -1.0195 -0.1511 -0.0062 2.8084 Low frequencies --- 4.2143 145.0809 200.5421 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5133555 4.9017607 3.6312184 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 -- -948.7182 145.0809 200.5421 Red. masses -- 6.8318 2.0455 4.7266 Frc consts -- 3.6229 0.0254 0.1120 IR Inten -- 15.7319 0.5780 2.1960 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 -0.09 0.07 -0.05 0.05 0.24 -0.15 -0.10 2 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 0.26 -0.14 -0.10 3 1 -0.25 0.07 0.17 0.10 -0.12 0.02 0.03 -0.10 -0.01 4 6 -0.03 -0.11 -0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 5 1 -0.10 0.05 0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 6 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 7 6 0.33 0.09 -0.09 -0.07 -0.05 -0.05 -0.24 -0.14 0.10 8 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 9 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 10 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 11 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 -0.01 0.21 0.09 12 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.30 0.17 0.30 0.09 13 1 0.19 -0.05 -0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 14 6 -0.31 -0.14 0.12 0.07 0.04 0.16 0.02 0.21 -0.09 15 1 0.19 0.05 -0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 16 1 0.19 0.05 -0.08 0.20 -0.21 0.29 -0.17 0.30 -0.09 4 5 6 A A A Frequencies -- 272.3231 355.0611 406.8670 Red. masses -- 2.6565 2.7485 2.0294 Frc consts -- 0.1161 0.2042 0.1979 IR Inten -- 0.4120 0.6347 1.2553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.16 -0.02 0.22 -0.01 0.05 -0.01 -0.06 2 1 -0.03 -0.06 0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 3 1 -0.13 -0.22 0.14 -0.02 0.47 0.07 0.28 0.02 -0.13 4 6 0.14 0.00 -0.09 0.13 0.00 0.04 -0.11 -0.03 0.12 5 1 0.33 0.04 -0.21 0.19 -0.11 -0.10 -0.39 0.01 0.36 6 6 0.14 0.00 -0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 7 6 -0.03 0.07 0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 8 1 -0.03 0.06 0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 9 1 0.33 -0.04 -0.21 0.19 0.10 -0.10 0.39 0.01 -0.36 10 1 -0.12 0.22 0.14 -0.02 -0.47 0.07 -0.29 0.02 0.13 11 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 0.03 -0.02 12 1 -0.20 0.00 -0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 13 1 -0.03 0.01 -0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 14 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 0.03 0.02 15 1 -0.03 -0.01 -0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 16 1 -0.20 0.00 -0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 7 8 9 A A A Frequencies -- 467.4448 592.4132 662.0439 Red. masses -- 3.6322 2.3566 1.0869 Frc consts -- 0.4676 0.4873 0.2807 IR Inten -- 3.5589 3.2334 5.9973 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.08 0.03 0.09 0.07 0.01 -0.01 0.01 2 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 3 1 0.01 0.13 0.00 0.10 0.48 0.17 -0.02 -0.02 0.02 4 6 -0.08 0.04 0.07 0.12 -0.13 0.13 0.00 0.00 0.02 5 1 -0.25 0.07 0.22 0.22 -0.05 0.08 0.03 0.00 -0.01 6 6 0.08 0.04 -0.07 -0.12 -0.13 -0.13 0.00 0.00 0.02 7 6 -0.09 0.02 0.08 -0.03 0.09 -0.07 0.01 0.01 0.01 8 1 -0.09 0.02 0.17 0.14 0.08 0.30 0.02 0.01 0.02 9 1 0.25 0.07 -0.22 -0.22 -0.04 -0.08 0.03 0.00 -0.01 10 1 -0.01 0.13 0.00 -0.10 0.48 -0.17 -0.02 0.02 0.02 11 6 -0.27 -0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 0.47 0.07 -0.08 13 1 -0.30 -0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 0.29 14 6 0.27 -0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 0.30 -0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 0.29 16 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 0.47 -0.08 -0.08 10 11 12 A A A Frequencies -- 712.9403 796.7832 863.1811 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4528 IR Inten -- 23.7657 0.0024 9.0555 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 2 1 -0.32 0.10 0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 3 1 0.29 -0.16 -0.18 -0.36 0.14 0.20 -0.02 -0.01 0.01 4 6 0.05 0.01 -0.03 -0.07 0.02 0.03 0.01 0.00 0.00 5 1 -0.28 0.03 0.24 0.05 0.01 -0.06 -0.03 0.00 0.03 6 6 0.05 -0.01 -0.03 0.07 0.02 -0.03 0.01 0.00 0.00 7 6 0.00 -0.04 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 8 1 -0.32 -0.10 0.31 -0.40 -0.11 0.33 0.00 0.00 0.00 9 1 -0.28 -0.02 0.24 -0.05 0.01 0.06 -0.03 0.00 0.03 10 1 0.29 0.16 -0.18 0.36 0.14 -0.20 -0.02 0.01 0.01 11 6 -0.03 0.00 0.02 0.02 0.01 -0.01 0.01 0.00 0.03 12 1 0.01 0.02 0.02 0.03 -0.02 -0.03 0.04 -0.42 -0.26 13 1 -0.04 -0.01 0.04 0.06 0.02 -0.04 -0.21 0.42 -0.16 14 6 -0.03 0.00 0.02 -0.02 0.01 0.01 0.01 0.00 0.03 15 1 -0.04 0.01 0.04 -0.06 0.02 0.04 -0.22 -0.42 -0.16 16 1 0.01 -0.02 0.02 -0.03 -0.02 0.03 0.05 0.42 -0.26 13 14 15 A A A Frequencies -- 897.9554 924.2069 927.0522 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9258 26.7553 0.8797 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 2 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 3 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.05 -0.01 0.02 4 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 5 1 0.20 -0.06 -0.19 -0.33 0.02 0.27 0.00 0.02 0.03 6 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 7 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 8 1 0.32 0.02 0.06 0.45 0.03 -0.02 -0.01 0.00 -0.02 9 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 0.02 -0.03 10 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.04 -0.01 -0.02 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 12 1 -0.24 -0.01 0.07 -0.10 0.02 0.03 0.46 -0.02 -0.13 13 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 -0.45 0.02 0.25 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.01 0.00 0.05 15 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 16 1 -0.24 0.01 0.07 -0.09 -0.02 0.03 -0.46 -0.02 0.13 16 17 18 A A A Frequencies -- 954.7077 973.5365 1035.6208 Red. masses -- 1.3242 1.4212 1.1319 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4594 2.0764 0.7647 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.03 0.02 -0.02 -0.02 -0.03 -0.03 0.02 2 1 0.04 0.11 0.42 -0.17 0.01 0.05 0.19 -0.08 -0.27 3 1 -0.31 -0.23 -0.01 0.20 0.00 -0.07 0.39 -0.02 -0.12 4 6 -0.04 0.02 0.03 -0.10 0.02 0.08 0.01 0.02 -0.02 5 1 0.10 -0.11 -0.17 0.48 -0.03 -0.42 0.03 0.07 0.00 6 6 -0.04 -0.02 0.03 0.10 0.02 -0.08 -0.01 0.02 0.02 7 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 0.03 -0.03 -0.02 8 1 0.04 -0.11 0.42 0.17 0.01 -0.05 -0.19 -0.08 0.27 9 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 -0.03 0.07 0.00 10 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 -0.39 -0.02 0.12 11 6 0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.20 -0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 0.10 13 1 0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 0.05 0.16 14 6 0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 0.05 -0.16 16 1 0.21 0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 -0.10 19 20 21 A A A Frequencies -- 1047.8473 1092.2867 1092.6961 Red. masses -- 1.4825 1.2177 1.3264 Frc consts -- 0.9590 0.8560 0.9331 IR Inten -- 10.1475 107.0929 6.3615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 0.04 -0.05 0.01 0.04 0.07 -0.04 -0.05 2 1 -0.39 -0.05 -0.28 0.19 -0.03 -0.13 -0.37 0.04 0.12 3 1 0.15 0.31 0.10 0.26 -0.02 -0.08 -0.39 0.14 0.17 4 6 -0.01 0.06 -0.07 0.00 0.02 -0.02 -0.01 0.01 0.01 5 1 -0.04 0.20 0.06 0.00 0.07 0.01 0.00 0.06 0.03 6 6 0.01 0.06 0.07 0.00 -0.01 -0.03 0.01 0.02 0.00 7 6 0.01 -0.10 -0.04 -0.07 -0.02 0.05 -0.05 -0.03 0.03 8 1 0.39 -0.05 0.28 0.31 0.04 -0.17 0.26 0.02 -0.06 9 1 0.04 0.20 -0.06 0.00 -0.04 0.00 0.00 0.09 -0.04 10 1 -0.15 0.31 -0.10 0.39 0.08 -0.14 0.25 0.12 -0.12 11 6 -0.03 0.00 0.01 -0.03 0.01 0.02 0.09 -0.01 -0.02 12 1 0.20 -0.04 -0.05 0.29 -0.08 -0.09 -0.41 0.03 0.09 13 1 0.13 -0.02 -0.08 0.25 -0.06 -0.13 -0.32 0.11 0.16 14 6 0.03 0.00 -0.01 -0.06 -0.01 0.02 -0.08 -0.01 0.02 15 1 -0.13 -0.02 0.08 0.35 0.09 -0.18 0.19 0.07 -0.10 16 1 -0.20 -0.04 0.05 0.42 0.08 -0.12 0.26 -0.01 -0.05 22 23 24 A A A Frequencies -- 1132.4268 1176.4522 1247.8564 Red. masses -- 1.4926 1.2992 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3250 3.2347 0.8774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 0.04 0.02 -0.05 0.00 -0.05 2 1 0.03 0.00 -0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 3 1 0.07 -0.04 -0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 4 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 5 1 0.01 -0.01 -0.01 0.20 0.60 0.13 0.26 0.55 0.21 6 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 7 6 0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 8 1 -0.03 0.00 0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 9 1 -0.01 -0.01 0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 10 1 -0.07 -0.04 0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 11 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.03 -0.44 -0.17 -0.04 0.00 0.01 0.01 0.01 0.01 13 1 -0.14 0.46 -0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.14 0.46 0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 16 1 -0.03 -0.44 0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 1298.0850 1306.1404 1324.1707 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1888 0.3240 23.8876 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 2 1 0.16 0.01 0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 3 1 0.19 0.42 0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 4 6 -0.04 0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.19 -0.30 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 6 6 -0.04 -0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 7 6 0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 8 1 0.16 -0.02 0.30 0.04 0.00 -0.02 0.01 0.00 0.02 9 1 -0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 10 1 0.19 -0.42 0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 11 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 -0.02 -0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 13 1 -0.03 0.00 0.02 -0.08 0.43 -0.23 0.07 -0.39 0.28 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 -0.03 0.00 0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.29 16 1 -0.02 0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 28 29 30 A A A Frequencies -- 1328.2349 1388.7067 1443.9868 Red. masses -- 1.1035 2.1696 3.9007 Frc consts -- 1.1471 2.4652 4.7920 IR Inten -- 9.6706 15.5373 1.3761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 -0.03 0.08 0.06 2 1 0.26 -0.01 0.42 -0.25 0.06 -0.41 0.24 0.02 0.05 3 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 0.25 -0.08 -0.09 4 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.06 -0.05 -0.21 -0.04 5 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 0.09 0.03 -0.01 6 6 0.02 -0.03 0.03 -0.07 -0.12 -0.06 -0.05 0.21 -0.04 7 6 0.03 -0.02 0.03 0.10 -0.07 0.12 -0.03 -0.08 0.06 8 1 -0.26 0.00 -0.42 -0.25 -0.06 -0.41 0.24 -0.02 0.05 9 1 -0.05 0.17 -0.05 -0.15 0.18 -0.18 0.09 -0.03 -0.01 10 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 0.25 0.08 -0.09 11 6 0.00 0.00 0.00 0.02 0.04 -0.01 0.07 0.26 -0.03 12 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 -0.30 -0.05 -0.12 13 1 0.00 0.00 0.01 -0.05 -0.02 0.08 -0.14 -0.04 0.31 14 6 0.00 0.00 0.00 0.02 -0.04 -0.01 0.07 -0.26 -0.03 15 1 0.00 0.00 -0.01 -0.05 0.02 0.08 -0.14 0.04 0.31 16 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 -0.30 0.06 -0.12 31 32 33 A A A Frequencies -- 1605.9191 1609.7476 2704.6631 Red. masses -- 8.9513 7.0485 1.0872 Frc consts -- 13.6014 10.7612 4.6858 IR Inten -- 1.6007 0.1670 0.7379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 2 1 -0.05 -0.09 -0.04 0.02 -0.16 0.09 0.01 0.09 0.00 3 1 -0.11 0.14 -0.01 -0.09 0.16 -0.09 -0.05 0.05 -0.14 4 6 0.14 0.35 0.12 0.25 0.21 0.23 0.00 0.00 0.00 5 1 -0.01 0.03 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 6 6 0.14 -0.35 0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 7 6 -0.12 0.15 -0.13 0.20 -0.18 0.20 0.00 -0.01 -0.01 8 1 -0.05 0.09 -0.04 -0.02 -0.16 -0.09 -0.01 0.08 0.00 9 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 10 1 -0.11 -0.14 -0.01 0.09 0.16 0.09 0.05 0.05 0.13 11 6 -0.01 0.39 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.05 12 1 -0.08 0.00 -0.19 0.00 -0.02 -0.02 0.06 -0.26 0.39 13 1 0.11 -0.01 0.18 0.05 -0.03 -0.02 0.24 0.27 0.33 14 6 -0.01 -0.39 0.00 0.01 0.01 -0.01 0.02 0.00 0.05 15 1 0.11 0.00 0.18 -0.06 -0.03 0.02 -0.24 0.27 -0.33 16 1 -0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 -0.26 -0.39 34 35 36 A A A Frequencies -- 2708.7074 2711.7406 2735.7886 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4448 10.0142 86.9574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 2 1 -0.05 -0.36 0.01 -0.05 -0.36 0.01 0.01 0.06 0.00 3 1 0.18 -0.17 0.53 0.16 -0.16 0.48 -0.01 0.01 -0.03 4 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 5 1 -0.09 0.08 -0.11 -0.11 0.10 -0.13 0.02 -0.02 0.02 6 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 8 1 -0.05 0.35 0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 9 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 0.02 0.02 0.02 10 1 0.18 0.16 0.52 -0.17 -0.16 -0.49 -0.01 -0.01 -0.03 11 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 12 1 0.00 0.01 -0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 13 1 -0.03 -0.03 -0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 14 6 0.00 0.00 0.01 0.01 0.00 0.01 0.03 0.00 0.06 15 1 -0.03 0.04 -0.04 -0.06 0.07 -0.08 -0.24 0.29 -0.34 16 1 0.00 -0.02 -0.02 -0.02 -0.07 -0.10 -0.06 -0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0667 2758.4223 2762.5855 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7881 4.7203 4.7288 IR Inten -- 65.8783 90.8149 28.1553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 -0.02 2 1 0.02 0.16 -0.01 -0.04 -0.28 0.03 0.06 0.50 -0.05 3 1 -0.04 0.03 -0.11 -0.02 0.04 -0.07 0.10 -0.13 0.32 4 6 0.03 -0.03 0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 5 1 -0.37 0.32 -0.47 0.16 -0.14 0.20 0.02 -0.02 0.03 6 6 -0.03 -0.03 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 7 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 0.02 8 1 -0.02 0.16 0.01 -0.03 0.28 0.03 -0.06 0.50 0.05 9 1 0.37 0.32 0.47 0.16 0.14 0.20 -0.01 -0.01 -0.01 10 1 0.04 0.03 0.11 -0.02 -0.03 -0.07 -0.10 -0.13 -0.32 11 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.02 0.00 12 1 -0.01 0.02 -0.04 -0.07 0.21 -0.36 0.04 -0.13 0.21 13 1 0.01 0.01 0.02 0.19 0.20 0.28 -0.11 -0.12 -0.16 14 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.02 0.00 15 1 -0.01 0.01 -0.02 0.19 -0.20 0.28 0.11 -0.12 0.16 16 1 0.01 0.02 0.04 -0.07 -0.21 -0.35 -0.04 -0.13 -0.21 40 41 42 A A A Frequencies -- 2763.7404 2771.6660 2774.1241 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7721 IR Inten -- 117.9837 24.8121 140.9483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 0.01 0.01 0.01 2 1 0.01 0.09 -0.01 0.06 0.51 -0.05 -0.03 -0.25 0.03 3 1 0.07 -0.07 0.20 0.09 -0.12 0.29 -0.06 0.07 -0.18 4 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.33 -0.29 0.42 -0.04 0.03 -0.04 -0.04 0.03 -0.05 6 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 -0.01 0.01 -0.01 8 1 0.01 -0.10 -0.02 0.06 -0.51 -0.05 0.03 -0.26 -0.03 9 1 0.34 0.29 0.42 -0.04 -0.03 -0.04 0.04 0.03 0.05 10 1 0.07 0.07 0.20 0.09 0.12 0.29 0.06 0.07 0.19 11 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 12 1 0.03 -0.10 0.16 -0.04 0.12 -0.20 0.07 -0.22 0.37 13 1 -0.07 -0.07 -0.11 0.13 0.13 0.18 -0.21 -0.22 -0.31 14 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 15 1 -0.07 0.08 -0.11 0.12 -0.12 0.18 0.21 -0.22 0.31 16 1 0.03 0.10 0.17 -0.04 -0.11 -0.19 -0.07 -0.22 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.25669 466.79044 734.92913 X 0.99964 0.00062 0.02686 Y -0.00062 1.00000 -0.00004 Z -0.02686 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21112 0.18555 0.11785 Rotational constants (GHZ): 4.39905 3.86628 2.45567 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.8 (Joules/Mol) 81.09363 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.74 288.54 391.81 510.85 585.39 (Kelvin) 672.55 852.35 952.53 1025.76 1146.39 1241.92 1291.96 1329.73 1333.82 1373.61 1400.70 1490.03 1507.62 1571.55 1572.14 1629.31 1692.65 1795.38 1867.65 1879.24 1905.18 1911.03 1998.04 2077.57 2310.56 2316.06 3891.40 3897.22 3901.59 3936.18 3959.61 3968.75 3974.74 3976.40 3987.80 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= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129026D-45 -45.889322 -105.664068 Total V=0 0.356988D+14 13.552653 31.206137 Vib (Bot) 0.328718D-58 -58.483177 -134.662491 Vib (Bot) 1 0.139958D+01 0.145998 0.336173 Vib (Bot) 2 0.994075D+00 -0.002581 -0.005942 Vib (Bot) 3 0.708834D+00 -0.149455 -0.344134 Vib (Bot) 4 0.517913D+00 -0.285743 -0.657949 Vib (Bot) 5 0.435857D+00 -0.360656 -0.830440 Vib (Bot) 6 0.361619D+00 -0.441749 -1.017164 Vib (Bot) 7 0.254018D+00 -0.595135 -1.370350 Vib (V=0) 0.909490D+01 0.958798 2.207714 Vib (V=0) 1 0.198621D+01 0.298026 0.686229 Vib (V=0) 2 0.161274D+01 0.207564 0.477933 Vib (V=0) 3 0.136744D+01 0.135907 0.312938 Vib (V=0) 4 0.121988D+01 0.086319 0.198756 Vib (V=0) 5 0.116330D+01 0.065693 0.151264 Vib (V=0) 6 0.111706D+01 0.048078 0.110704 Vib (V=0) 7 0.106083D+01 0.025644 0.059047 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134294D+06 5.128058 11.807790 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001613 0.000001413 0.000017609 2 1 0.000002102 -0.000001309 0.000001803 3 1 0.000006009 0.000002665 -0.000007950 4 6 -0.000013325 -0.000007185 -0.000004997 5 1 -0.000000796 -0.000000267 0.000000362 6 6 0.000003429 0.000000819 -0.000005630 7 6 0.000007212 0.000006166 -0.000003578 8 1 -0.000005939 -0.000000713 -0.000000919 9 1 0.000001648 -0.000001390 0.000002465 10 1 0.000003971 0.000003161 0.000001319 11 6 0.000009151 0.000003739 -0.000005530 12 1 0.000004013 -0.000004686 0.000000835 13 1 -0.000005785 0.000001050 -0.000001046 14 6 -0.000015362 -0.000004122 0.000003978 15 1 -0.000001905 -0.000002464 0.000001577 16 1 0.000007190 0.000003123 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017609 RMS 0.000005501 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012208 RMS 0.000003336 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10197 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06052 Eigenvalues --- 0.06091 0.06242 0.07164 0.08993 0.10733 Eigenvalues --- 0.11016 0.12590 0.13263 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40488 0.56162 Eigenvalues --- 0.56703 0.64385 Eigenvectors required to have negative eigenvalues: R4 R11 R14 R6 D39 1 -0.59275 -0.59256 0.16021 -0.15735 -0.15621 D43 D4 D21 R3 R7 1 0.15617 -0.13975 0.13970 0.13642 0.13636 Angle between quadratic step and forces= 59.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016307 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R2 2.05145 -0.00001 0.00000 -0.00004 -0.00004 2.05141 R3 2.60739 0.00001 0.00000 -0.00001 -0.00001 2.60738 R4 3.99571 0.00000 0.00000 0.00055 0.00055 3.99626 R5 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R6 2.66661 -0.00001 0.00000 -0.00001 -0.00001 2.66661 R7 2.60736 0.00000 0.00000 0.00002 0.00002 2.60738 R8 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R9 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R10 2.05138 0.00000 0.00000 0.00003 0.00003 2.05141 R11 3.99681 -0.00001 0.00000 -0.00055 -0.00055 3.99626 R12 2.04723 0.00000 0.00000 -0.00003 -0.00003 2.04720 R13 2.04622 0.00000 0.00000 -0.00003 -0.00003 2.04619 R14 2.61114 0.00000 0.00000 0.00000 0.00000 2.61114 R15 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R16 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 A1 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A2 2.11108 0.00000 0.00000 0.00004 0.00004 2.11113 A3 1.78129 0.00000 0.00000 0.00006 0.00006 1.78134 A4 2.12512 0.00000 0.00000 0.00009 0.00009 2.12521 A5 1.52565 -0.00001 0.00000 -0.00028 -0.00028 1.52537 A6 1.74409 0.00001 0.00000 -0.00008 -0.00008 1.74401 A7 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A8 2.10687 0.00000 0.00000 -0.00003 -0.00003 2.10684 A9 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A10 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A11 2.06541 0.00000 0.00000 0.00004 0.00004 2.06545 A12 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A13 2.11121 0.00000 0.00000 -0.00008 -0.00008 2.11113 A14 2.12524 0.00000 0.00000 -0.00003 -0.00003 2.12521 A15 1.74385 0.00001 0.00000 0.00016 0.00016 1.74401 A16 1.97860 0.00000 0.00000 0.00001 0.00001 1.97862 A17 1.78132 0.00000 0.00000 0.00003 0.00003 1.78134 A18 1.52531 -0.00001 0.00000 0.00006 0.00006 1.52537 A19 1.57202 0.00001 0.00000 0.00006 0.00006 1.57209 A20 1.56426 0.00000 0.00000 -0.00025 -0.00025 1.56401 A21 1.91798 0.00000 0.00000 -0.00008 -0.00008 1.91790 A22 1.99322 0.00000 0.00000 0.00003 0.00003 1.99325 A23 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A24 2.11004 0.00000 0.00000 0.00009 0.00009 2.11013 A25 1.91784 0.00000 0.00000 0.00005 0.00005 1.91790 A26 1.56397 0.00000 0.00000 0.00004 0.00004 1.56401 A27 1.57187 0.00000 0.00000 0.00021 0.00021 1.57209 A28 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A29 2.10581 0.00000 0.00000 -0.00007 -0.00007 2.10574 A30 1.99329 0.00000 0.00000 -0.00004 -0.00004 1.99325 D1 0.01234 0.00000 0.00000 -0.00015 -0.00015 0.01219 D2 2.97171 0.00000 0.00000 -0.00012 -0.00012 2.97159 D3 2.73934 0.00000 0.00000 0.00019 0.00019 2.73953 D4 -0.58447 0.00000 0.00000 0.00022 0.00022 -0.58425 D5 -1.91853 0.00000 0.00000 -0.00018 -0.00018 -1.91871 D6 1.04084 0.00000 0.00000 -0.00015 -0.00015 1.04069 D7 -0.94335 0.00000 0.00000 -0.00019 -0.00019 -0.94354 D8 1.04987 0.00000 0.00000 -0.00016 -0.00016 1.04971 D9 -3.08766 0.00000 0.00000 -0.00020 -0.00020 -3.08785 D10 -2.92166 0.00000 0.00000 -0.00012 -0.00012 -2.92179 D11 -0.92844 0.00000 0.00000 -0.00009 -0.00009 -0.92854 D12 1.21721 0.00000 0.00000 -0.00013 -0.00013 1.21709 D13 1.23565 0.00000 0.00000 -0.00016 -0.00016 1.23549 D14 -3.05432 0.00000 0.00000 -0.00013 -0.00013 -3.05445 D15 -0.90866 0.00000 0.00000 -0.00016 -0.00016 -0.90882 D16 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D17 -2.96263 0.00000 0.00000 0.00002 0.00002 -2.96261 D18 2.96251 0.00000 0.00000 0.00011 0.00011 2.96261 D19 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D20 -2.97133 -0.00001 0.00000 -0.00026 -0.00026 -2.97159 D21 0.58423 0.00000 0.00000 0.00002 0.00002 0.58425 D22 -1.04054 0.00000 0.00000 -0.00015 -0.00015 -1.04069 D23 -0.01199 0.00000 0.00000 -0.00020 -0.00020 -0.01219 D24 -2.73961 0.00000 0.00000 0.00008 0.00008 -2.73953 D25 1.91880 0.00000 0.00000 -0.00008 -0.00008 1.91871 D26 0.90896 0.00000 0.00000 -0.00014 -0.00014 0.90882 D27 3.05458 0.00000 0.00000 -0.00013 -0.00013 3.05445 D28 -1.23532 0.00000 0.00000 -0.00017 -0.00017 -1.23549 D29 3.08801 0.00000 0.00000 -0.00015 -0.00015 3.08785 D30 -1.04956 0.00000 0.00000 -0.00015 -0.00015 -1.04971 D31 0.94373 0.00000 0.00000 -0.00019 -0.00019 0.94354 D32 -1.21696 0.00000 0.00000 -0.00012 -0.00012 -1.21709 D33 0.92866 0.00000 0.00000 -0.00012 -0.00012 0.92854 D34 2.92194 0.00000 0.00000 -0.00016 -0.00016 2.92179 D35 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D36 -1.78056 0.00000 0.00000 0.00013 0.00013 -1.78043 D37 1.78799 0.00001 0.00000 0.00048 0.00048 1.78847 D38 -1.78865 0.00000 0.00000 0.00018 0.00018 -1.78847 D39 2.71418 0.00000 0.00000 0.00011 0.00011 2.71429 D40 -0.00045 0.00000 0.00000 0.00045 0.00045 0.00000 D41 1.78056 0.00000 0.00000 -0.00013 -0.00013 1.78043 D42 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D43 -2.71443 0.00000 0.00000 0.00015 0.00015 -2.71429 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000517 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-1.211810D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1144 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(6,7) 1.3798 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0897 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0855 -DE/DX = 0.0 ! ! R11 R(7,14) 2.115 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.367 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9562 -DE/DX = 0.0 ! ! A3 A(2,1,11) 102.0603 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.7604 -DE/DX = 0.0 ! ! A5 A(3,1,11) 87.4135 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.929 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1402 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7146 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3408 -DE/DX = 0.0 ! ! A10 A(4,6,7) 120.7144 -DE/DX = 0.0 ! ! A11 A(4,6,9) 118.3393 -DE/DX = 0.0 ! ! A12 A(7,6,9) 120.1417 -DE/DX = 0.0 ! ! A13 A(6,7,8) 120.9632 -DE/DX = 0.0 ! ! A14 A(6,7,10) 121.7672 -DE/DX = 0.0 ! ! A15 A(6,7,14) 99.9153 -DE/DX = 0.0 ! ! A16 A(8,7,10) 113.3655 -DE/DX = 0.0 ! ! A17 A(8,7,14) 102.0619 -DE/DX = 0.0 ! ! A18 A(10,7,14) 87.3938 -DE/DX = 0.0 ! ! A19 A(1,11,12) 90.0702 -DE/DX = 0.0 ! ! A20 A(1,11,13) 89.6254 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.8922 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.203 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.6502 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.8965 -DE/DX = 0.0 ! ! A25 A(7,14,11) 109.8844 -DE/DX = 0.0 ! ! A26 A(7,14,15) 89.6089 -DE/DX = 0.0 ! ! A27 A(7,14,16) 90.0616 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.9026 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.6537 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2069 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.7072 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 170.2665 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 156.9528 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -33.4879 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) -109.9239 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) 59.6355 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -54.0498 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 60.1533 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) -176.9097 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) -167.3989 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -53.1959 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) 69.7412 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) 70.7974 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) -174.9995 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -52.0625 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -0.0042 -DE/DX = 0.0 ! ! D17 D(1,4,6,9) -169.7463 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 169.7391 -DE/DX = 0.0 ! ! D19 D(5,4,6,9) -0.0029 -DE/DX = 0.0 ! ! D20 D(4,6,7,8) -170.2449 -DE/DX = 0.0 ! ! D21 D(4,6,7,10) 33.4739 -DE/DX = 0.0 ! ! D22 D(4,6,7,14) -59.6187 -DE/DX = 0.0 ! ! D23 D(9,6,7,8) -0.6871 -DE/DX = 0.0 ! ! D24 D(9,6,7,10) -156.9683 -DE/DX = 0.0 ! ! D25 D(9,6,7,14) 109.939 -DE/DX = 0.0 ! ! D26 D(6,7,14,11) 52.0796 -DE/DX = 0.0 ! ! D27 D(6,7,14,15) 175.0143 -DE/DX = 0.0 ! ! D28 D(6,7,14,16) -70.7786 -DE/DX = 0.0 ! ! D29 D(8,7,14,11) 176.9298 -DE/DX = 0.0 ! ! D30 D(8,7,14,15) -60.1355 -DE/DX = 0.0 ! ! D31 D(8,7,14,16) 54.0715 -DE/DX = 0.0 ! ! D32 D(10,7,14,11) -69.7267 -DE/DX = 0.0 ! ! D33 D(10,7,14,15) 53.2081 -DE/DX = 0.0 ! ! D34 D(10,7,14,16) 167.4151 -DE/DX = 0.0 ! ! D35 D(1,11,14,7) -0.0116 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) -102.0184 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) 102.4443 -DE/DX = 0.0 ! ! D38 D(12,11,14,7) -102.482 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 155.5112 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.026 -DE/DX = 0.0 ! ! D41 D(13,11,14,7) 102.0184 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0116 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -155.5257 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C6H10|ST4215|17-Oct-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.377402,1.410741,0.509716|H,-0.262127,2.48099 2,0.400869|H,-0.062728,1.04031,1.480407|C,-1.259064,0.707393,-0.285106 |H,-1.844344,1.225589,-1.044251|C,-1.261327,-0.703715,-0.285058|C,-0.3 81876,-1.40982,0.509739|H,-0.269697,-2.480376,0.400822|H,-1.848317,-1. 220061,-1.044153|H,-0.065709,-1.040341,1.480269|C,1.45744,0.68884,-0.2 53871|H,1.29464,1.241553,-1.171282|H,1.985979,1.243936,0.510981|C,1.45 5465,-0.692914,-0.254164|H,1.982212,-1.249926,0.510491|H,1.290678,-1.2 44817,-1.171685||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD= 1.505e-010|RMSF=5.501e-006|ZeroPoint=0.1292309|Thermal=0.135649|Dipole =0.2091526,-0.0001601,0.0581173|DipoleDeriv=-0.0165903,0.0279571,-0.03 65771,-0.0161575,-0.349327,0.0163013,-0.0230029,-0.022603,-0.2929326,0 .1013151,0.0271419,-0.0084589,-0.0106089,0.2531273,0.0262986,-0.007346 4,-0.0253095,0.1103568,0.1051863,0.0220098,0.0129533,0.0004981,0.06257 44,-0.0299275,-0.0070462,0.0754261,0.1988955,-0.2892548,0.1401529,0.05 80773,-0.082074,-0.1168322,0.0736981,-0.0762103,-0.0395406,-0.177525,0 .1839635,-0.0593312,0.0165028,-0.0735927,0.1122914,-0.0406405,0.059255 6,-0.0470568,0.1666043,-0.2887058,-0.1395637,0.0576491,0.082732,-0.116 4869,-0.0739175,-0.0758877,0.0397515,-0.1774378,-0.0169783,-0.0289986, -0.0366216,0.0148525,-0.3494873,-0.0160606,-0.022862,0.0227433,-0.2930 879,0.10118,-0.0266809,-0.0085194,0.0111596,0.2532256,-0.0263176,-0.00 71635,0.0253285,0.110353,0.1843197,0.0590829,0.0166664,0.0733211,0.111 8483,0.0406023,0.0593365,0.0468741,0.16659,0.1051151,-0.0221398,0.0130 625,-0.0006798,0.0626578,0.0298974,-0.0073832,-0.0754458,0.198947,-0.3 828626,-0.1834946,-0.048808,-0.0120479,-0.2243345,0.0141095,0.0701049, 0.004206,-0.3040732,0.1073517,-0.0066375,0.0093071,0.0302114,0.1317041 ,-0.0397407,-0.0918267,-0.0749901,0.1680621,0.1906538,0.0226659,-0.002 9124,0.055582,0.1308883,0.0210894,0.0757992,0.0630553,0.1305497,-0.382 4959,0.1840336,-0.0487614,0.0129013,-0.224697,-0.0140535,0.069989,-0.0 044451,-0.3040636,0.1904603,-0.0228748,-0.0029989,-0.0558808,0.131155, -0.0210604,0.075731,-0.0632566,0.1304861,0.1072378,0.0066745,0.009464, -0.0301801,0.1317165,0.0397321,-0.0917338,0.0752631,0.1681288|Polar=62 .7609317,0.0071952,67.1564825,6.7148539,-0.0124673,33.5596933|HyperPol ar=-61.4517995,0.0485799,-7.5192147,0.0099243,20.5999606,0.0242165,12. 0178779,-6.2911062,-0.0001771,-1.6906842|PG=C01 [X(C6H10)]|NImag=1||0. 19180622,0.16110115,0.51107817,0.22536743,0.06145374,0.45640654,-0.036 17958,-0.01770361,0.00261745,0.03949935,-0.02068494,-0.22037924,0.0197 8704,0.03035562,0.26528375,0.00185270,0.02174552,-0.03788359,0.0059540 9,-0.01877038,0.04036665,-0.02920705,0.01827012,-0.04396923,0.00540561 ,0.00004820,-0.00151882,0.05558863,0.01327644,-0.05737718,0.05609852,0 .00549131,-0.01312065,0.02073165,-0.01707425,0.06423665,-0.06149626,0. 05874331,-0.18553089,-0.00335283,0.00813890,-0.00391087,0.06604191,-0. 06262858,0.22291290,-0.17058093,-0.14042777,-0.15822858,-0.00327936,-0 .01258091,-0.00660894,-0.01577040,-0.00371202,-0.01407280,0.39294279,- 0.01274862,-0.16565497,-0.10517571,-0.02525061,-0.02686060,-0.01782761 ,-0.01208301,0.01165126,0.00777017,0.05103453,0.62421249,-0.10935088,- 0.12072025,-0.20246636,-0.00346391,-0.00668844,0.00120857,-0.03001840, -0.00985910,-0.02168597,0.24428646,0.02571871,0.39948795,-0.01128701,0 .00345958,-0.02491016,-0.00158436,0.00004406,0.00070187,0.00187873,-0. 00209859,-0.00271372,-0.09345295,0.04229513,-0.06698079,0.10165471,-0. 00681655,0.00647103,-0.00879911,-0.00027533,0.00045939,-0.00083188,-0. 00132372,-0.00068738,-0.00055656,0.04639822,-0.07493011,0.06191816,-0. 05426463,0.10382076,-0.02732541,0.00159285,-0.02073455,0.00115773,-0.0 0073269,-0.00069697,-0.00402886,0.00033853,0.00060307,-0.06336196,0.06 568112,-0.12435893,0.09765623,-0.07331589,0.14499037,0.03666186,-0.020 36708,-0.00145629,0.00127645,-0.00219717,-0.00260419,-0.00562464,0.001 47960,0.00246423,-0.07192366,-0.04684871,-0.01371000,0.00103389,0.0162 9828,-0.00441091,0.39265471,-0.12896689,-0.04761268,-0.02941732,-0.000 22087,-0.00087672,-0.00118195,0.01011384,-0.00388977,-0.00681992,0.046 14769,-0.28663648,0.04705204,0.01103357,-0.03137070,0.00715880,-0.0502 9011,0.62453475,0.03285868,-0.02059947,0.00715334,-0.00553751,0.000106 49,0.00166889,-0.00273736,0.00021153,0.00081792,-0.01385899,-0.0469895 9,-0.08021703,-0.00456046,0.02176955,0.00030780,0.24422312,-0.02651934 ,0.39948321,-0.11022993,-0.00163739,-0.00617814,0.00114711,-0.00032241 ,-0.00075366,0.01035570,-0.00371537,-0.00635331,0.03711934,0.12867090, 0.03291015,0.00550603,-0.00054997,-0.00446375,-0.17016402,0.01282290,- 0.10901651,0.19100290,0.00194752,-0.00862493,0.00307839,0.00084746,0.0 0028911,-0.00029302,-0.00058528,-0.00246982,-0.00051037,0.02010300,-0. 04807713,0.02050084,-0.00043032,-0.00303849,0.00013069,0.14045820,-0.1 6615357,0.12106668,-0.16013821,0.51208014,-0.00619511,-0.00305955,-0.0 0291928,0.00023571,-0.00018552,0.00001311,0.00041718,-0.00198172,-0.00 045197,-0.00136308,0.02943323,0.00715621,-0.00155094,-0.00036871,0.001 54714,-0.15790430,0.10566532,-0.20246933,0.22522587,-0.06214437,0.4563 7076,0.00113981,-0.00085041,0.00023588,-0.00007840,0.00018267,0.000022 08,0.00003864,-0.00008255,0.00015573,0.00128637,0.00021921,-0.00553673 ,-0.00000989,0.00054732,0.00014022,-0.00315948,0.02517170,-0.00343821, -0.03608492,0.01716970,0.00256216,0.03931383,0.00031761,0.00029066,0.0 0018465,-0.00018311,-0.00018908,0.00019766,-0.00007055,0.00012622,-0.0 0023449,0.00219204,-0.00088187,-0.00008910,-0.00004201,-0.00019021,0.0 0010784,0.01251017,-0.02697665,0.00669758,0.02014546,-0.22049423,-0.01 980654,-0.02970106,0.26546115,-0.00074944,0.00029582,0.00001354,0.0000 2146,-0.00019766,0.00005146,-0.00005632,0.00020474,-0.00015267,-0.0026 0231,0.00118653,0.00166892,0.00005407,0.00016441,-0.00013249,-0.006557 85,0.01784984,0.00120727,0.00179927,-0.02176533,-0.03788300,0.00601224 ,0.01877217,0.04036407,0.00550849,0.00040275,-0.00155023,-0.00001180,0 .00004135,0.00005358,-0.00040941,-0.00009767,0.00001636,0.00094634,-0. 01113613,-0.00462919,-0.00018526,0.00012390,0.00095705,-0.09374575,-0. 04224221,-0.06717611,-0.01128349,-0.00340428,-0.02488003,-0.00158356,- 0.00003782,0.00070496,0.10201505,0.00052233,-0.00304147,0.00037349,-0. 00054783,-0.00018875,-0.00016466,0.00011695,0.00003964,0.00006639,-0.0 1640319,-0.03128443,-0.02175206,-0.00012569,-0.00072898,-0.00022717,-0 .04634364,-0.07465119,-0.06170023,0.00687235,0.00646069,0.00887730,0.0 0028178,0.00045876,0.00082925,0.05427879,0.10347882,-0.00446401,-0.000 11601,0.00154757,0.00013999,-0.00010834,-0.00013231,0.00037499,0.00005 594,-0.00011766,-0.00443346,-0.00714451,0.00030922,0.00095783,0.000224 19,-0.00000263,-0.06357024,-0.06547243,-0.12434678,-0.02732573,-0.0015 0679,-0.02073376,0.00116036,0.00072909,-0.00069738,0.09788800,0.072999 23,0.14497236,0.01037010,0.00054598,0.00042251,0.00003868,0.00007107,- 0.00005668,-0.00072673,0.00051554,0.00065444,-0.00566090,-0.01010629,- 0.00273673,-0.00040962,-0.00011557,0.00037501,-0.01572441,0.01216454,- 0.02998680,-0.02935420,-0.01838083,-0.04419589,0.00539036,-0.00010513, -0.00158473,0.00189028,0.00131547,-0.00403121,0.05572805,0.00367618,-0 .00248368,0.00198079,0.00008291,0.00012569,-0.00020452,-0.00051020,0.0 0102303,-0.00062333,-0.00147470,-0.00385347,-0.00020343,0.00009906,0.0 0003966,-0.00005693,0.00380129,0.01160237,0.00995218,-0.01339068,-0.05 728032,-0.05596906,-0.00555273,-0.01310594,-0.02072653,0.00209075,-0.0 0069835,-0.00032611,0.01712728,0.06413809,-0.00635612,0.00052981,-0.00 045136,0.00015692,0.00023380,-0.00015292,0.00065650,0.00062123,-0.0000 4176,0.00248722,0.00681400,0.00081753,0.00001636,-0.00006641,-0.000117 72,-0.01409989,-0.00773038,-0.02167744,-0.06172767,-0.05855759,-0.1855 0792,-0.00338204,-0.00813146,-0.00390981,-0.00271360,0.00056508,0.0006 0507,0.06630310,0.06243026,0.22287197,0.10465115,-0.01162415,-0.003334 11,-0.00392549,0.00382222,0.00177456,-0.01574754,0.00407848,0.01502093 ,-0.05118653,-0.07291617,-0.03091578,-0.00231823,0.00002687,0.00225985 ,-0.03080093,0.06234363,-0.02366132,0.07086931,-0.00615641,0.00326772, -0.00169011,-0.00029999,0.00089410,-0.00163912,0.00001778,0.00202438,- 0.00729706,-0.00268704,0.00456759,0.12579769,-0.12230964,-0.00426760,0 .00255025,0.00732648,-0.00482969,-0.00360145,0.01180448,-0.00213609,-0 .00927301,0.03980071,0.08406597,0.03568448,0.00281733,-0.00034965,-0.0 0294858,0.02938161,-0.08229362,0.03122425,-0.11019786,-0.00838646,0.00 201702,0.00150896,0.00028460,-0.00109279,0.00297527,0.00053402,-0.0021 9661,0.00887806,0.00235462,-0.00562387,0.12950747,0.62029409,-0.041898 42,0.00432619,-0.00900125,0.00099157,-0.00110937,-0.00006204,0.0116881 3,-0.00268557,-0.01102953,0.01396308,0.02768506,0.01373838,0.00091800, 0.00001960,-0.00127394,0.00828975,-0.02621310,0.01019572,-0.02796419,0 .00302808,-0.00079873,0.00076625,0.00010136,-0.00051929,0.00090848,0.0 0012144,-0.00079872,0.00338145,0.00135336,-0.00230089,0.12371630,-0.04 837244,0.37943188,-0.01848070,0.00128770,0.00856558,-0.00023925,0.0002 6228,0.00054209,0.00052402,-0.00010653,-0.00036332,0.00139002,0.007353 12,0.00451036,0.00009014,-0.00001440,-0.00014467,0.00280586,-0.0074318 2,0.00268087,-0.00944116,-0.00020215,-0.00001658,0.00018368,-0.0000090 8,-0.00012341,0.00020610,0.00003342,-0.00012955,0.00085077,0.00017987, -0.00047142,-0.02851918,-0.00075913,-0.02881774,0.03652507,0.00152975, 0.00060679,0.00007539,0.00058946,0.00003060,-0.00058492,-0.00003834,-0 .00001145,0.00019703,-0.00076131,-0.00073863,-0.00041801,-0.00001786,0 .00007214,-0.00002693,0.00007734,0.00093460,-0.00029141,0.00119820,-0. 00040626,-0.00004056,-0.00012015,-0.00003867,0.00011437,-0.00012746,-0 .00005870,-0.00002918,-0.00007550,-0.00004688,0.00007768,0.01136655,-0 .07989669,0.07981084,-0.01671169,0.10991144,0.01321446,-0.00081295,-0. 00642023,0.00030295,-0.00055273,-0.00011619,-0.00035030,0.00018490,-0. 00011506,-0.00070927,-0.00390713,-0.00182572,-0.00011012,-0.00006953,0 .00026652,-0.00205311,0.00351456,-0.00165130,0.00392923,0.00006151,0.0 0023187,0.00002834,0.00003626,-0.00004400,0.00001486,0.00007617,0.0002 9228,-0.00040037,-0.00008184,0.00019136,-0.03153148,0.08806001,-0.1712 6062,0.02982159,-0.09987241,0.20003847,-0.02633750,0.00135046,-0.00065 252,-0.00071190,0.00060429,-0.00004204,-0.00064856,-0.00033267,0.00036 794,0.00347288,0.00831425,0.00369329,0.00027916,0.00002776,-0.00042320 ,0.00291837,-0.00822651,0.00299822,-0.00956579,-0.00001304,-0.00017384 ,0.00015630,-0.00003862,-0.00009221,0.00024584,0.00001586,-0.00028998, 0.00080300,0.00015131,-0.00047745,-0.06853840,-0.06243335,-0.07170295, 0.00122234,-0.00193940,-0.00818371,0.08659448,0.00146571,0.00057296,-0 .00023309,0.00074312,0.00002898,-0.00007949,-0.00002783,0.00038084,0.0 0024948,-0.00056986,-0.00091334,-0.00046463,-0.00004622,0.00001638,0.0 0003212,0.00010336,0.00103528,-0.00020677,0.00120315,-0.00042840,-0.00 003916,-0.00013531,-0.00002408,0.00011416,-0.00012165,-0.00006832,-0.0 0004332,-0.00014384,-0.00009429,0.00005410,-0.04798082,-0.08033687,-0. 06501189,0.00310179,0.00602282,0.00592937,0.05827126,0.11001723,0.0045 1406,-0.00035926,0.00112088,0.00015170,0.00020066,0.00003742,0.0007524 7,-0.00000846,0.00050107,-0.00150413,-0.00271134,-0.00146225,-0.000149 62,0.00000613,0.00014710,-0.00027607,0.00317703,-0.00090316,0.00403259 ,-0.00001398,-0.00026594,-0.00017121,-0.00001879,0.00017282,-0.0002500 9,-0.00010532,-0.00004044,-0.00022496,0.00000564,0.00030820,-0.0691525 4,-0.06221829,-0.13005345,-0.01250762,-0.00660866,-0.01959225,0.081414 98,0.08314325,0.14810170,0.07119623,0.00592370,0.00326035,-0.00169823, 0.00030718,0.00089985,-0.00731372,0.00271592,0.00458039,-0.03107941,-0 .06245338,-0.02374079,-0.00164849,-0.00001093,0.00203172,-0.05102791,0 .07327524,-0.03099283,0.10492141,0.01128620,-0.00333366,-0.00394340,-0 .00381441,0.00177706,-0.00232279,-0.00001998,0.00226556,-0.01577765,-0 .00403368,0.01503777,-0.10991770,0.07904084,0.01536628,0.01158659,0.00 506612,-0.00404746,0.00867895,-0.01569469,-0.00615516,0.12512513,0.110 03536,-0.00874774,-0.00203809,-0.00150951,0.00029026,0.00109392,-0.008 85415,0.00237586,0.00561036,-0.02955164,-0.08202297,-0.03115980,-0.002 97072,0.00054415,0.00219155,-0.03937636,0.08396158,-0.03558026,0.12189 829,-0.00466064,-0.00253279,-0.00731033,-0.00478754,0.00358720,-0.0028 0872,-0.00034007,0.00293904,-0.01175798,-0.00208770,0.00922977,-0.0798 6627,-0.37927378,0.03095806,0.01305908,-0.03296631,0.00758407,0.004029 87,-0.03282162,-0.01450151,-0.12801352,0.62107977,-0.02794249,-0.00294 713,-0.00079898,0.00076688,-0.00010424,-0.00051954,0.00337522,-0.00136 305,-0.00229846,0.00836016,0.02615791,0.01018533,0.00090722,-0.0001242 6,-0.00079805,0.01385882,-0.02769400,0.01371916,-0.04183497,-0.0041963 0,-0.00899471,0.00098818,0.00110252,-0.00005995,0.00091580,-0.00002278 ,-0.00127141,0.01168102,0.00264814,-0.01102028,0.01525604,-0.03113186, -0.07616505,-0.00288785,0.02724327,-0.00106949,-0.00669423,-0.02322655 ,0.00096217,0.12383491,0.04808914,0.37945572,-0.00957644,0.00004119,-0 .00017274,0.00015744,0.00003781,-0.00009289,0.00080338,-0.00015425,-0. 00047765,0.00294474,0.00822234,0.00300013,0.00024622,-0.00001682,-0.00 029007,0.00344775,-0.00832751,0.00369331,-0.02632299,-0.00126921,-0.00 064854,-0.00071608,-0.00060227,-0.00004125,0.00027887,-0.00002868,-0.0 0042291,-0.00064732,0.00033528,0.00036779,0.00872047,-0.00415329,-0.00 663027,0.00392560,-0.00052865,-0.00125874,-0.00249565,0.00029634,0.001 51704,-0.06819877,0.06242009,-0.07147797,0.08621364,-0.00117738,-0.000 42564,0.00003971,0.00013506,-0.00002462,-0.00011410,0.00014114,-0.0000 9425,-0.00005269,-0.00010971,0.00101192,0.00019782,0.00012086,-0.00006 878,0.00004437,0.00055766,-0.00089027,0.00045373,-0.00138424,0.0005789 2,0.00023477,-0.00074085,0.00003322,0.00008006,0.00004539,0.00001631,- 0.00003080,0.00003055,0.00037955,-0.00025075,0.01557209,-0.03286864,0. 02323226,0.00044470,-0.00299696,-0.00011609,-0.00029032,-0.00038994,0. 00033076,0.04796876,-0.08072959,0.06526241,-0.05823106,0.11044237,0.00 403483,0.00000201,-0.00026616,-0.00017151,0.00001932,0.00017305,-0.000 22502,-0.00000488,0.00030801,-0.00028505,-0.00317659,-0.00090292,-0.00 024991,0.00010624,-0.00004067,-0.00149606,0.00271539,-0.00146216,0.004 51486,0.00034628,0.00111945,0.00015162,-0.00020112,0.00003708,-0.00014 942,-0.00000560,0.00014690,0.00075249,0.00000650,0.00050086,-0.0061087 2,0.01450433,0.00097905,-0.00198984,0.00032256,0.00049949,0.00151579,- 0.00033570,0.00046592,-0.06894344,0.06246086,-0.13001866,0.08113967,-0 .08341592,0.14805061,-0.00944091,0.00022869,-0.00001638,0.00018477,0.0 0000841,-0.00012422,0.00085021,-0.00018264,-0.00047086,0.00282620,0.00 741992,0.00267888,0.00020638,-0.00003428,-0.00012919,0.00136646,-0.007 35363,0.00450798,-0.01846151,-0.00123329,0.00855415,-0.00024210,-0.000 26096,0.00054373,0.00008967,0.00001414,-0.00014421,0.00052351,0.000104 39,-0.00036387,0.01153422,-0.01317970,-0.00297174,-0.00262823,0.000493 06,0.00133187,0.00392658,-0.00046427,-0.00199140,-0.02858771,0.0005683 1,-0.02910275,0.00121923,-0.00308287,-0.01249026,0.03663491,-0.0011712 1,-0.00040350,0.00004043,0.00011956,-0.00003901,-0.00011405,0.00007282 ,-0.00004659,-0.00007616,-0.00008326,0.00091237,0.00028320,0.00012671, -0.00005904,0.00002964,0.00075468,-0.00071830,0.00040462,-0.00147434,0 .00061243,-0.00009809,-0.00058810,0.00003313,0.00058301,0.00001774,0.0 0007198,0.00002735,0.00003652,-0.00001198,-0.00019596,-0.00520307,-0.0 3289563,-0.02724441,-0.00048698,-0.00041763,-0.00003387,0.00050877,-0. 00299731,-0.00031811,-0.01154280,-0.07981344,-0.07969326,0.00195855,0. 00602654,0.00665666,0.01695430,0.10974616,0.00393071,-0.00007424,0.000 23146,0.00002813,-0.00003623,-0.00004400,-0.00040033,0.00008304,0.0001 9137,-0.00206541,-0.00350740,-0.00165179,0.00001472,-0.00007636,0.0002 9268,-0.00069411,0.00390861,-0.00182498,0.01320069,0.00077489,-0.00641 324,0.00030393,0.00055176,-0.00011585,-0.00010981,0.00006989,0.0002664 3,-0.00035086,-0.00018382,-0.00011537,-0.00407602,-0.00758335,-0.00108 187,0.00133260,0.00002927,0.00057454,-0.00125949,0.00011848,0.00050006 ,-0.03183908,-0.08792964,-0.17130814,-0.00820632,-0.00589587,-0.019589 99,0.03018936,0.09975067,0.20008836||0.00000161,-0.00000141,-0.0000176 1,-0.00000210,0.00000131,-0.00000180,-0.00000601,-0.00000266,0.0000079 5,0.00001333,0.00000718,0.00000500,0.00000080,0.00000027,-0.00000036,- 0.00000343,-0.00000082,0.00000563,-0.00000721,-0.00000617,0.00000358,0 .00000594,0.00000071,0.00000092,-0.00000165,0.00000139,-0.00000246,-0. 00000397,-0.00000316,-0.00000132,-0.00000915,-0.00000374,0.00000553,-0 .00000401,0.00000469,-0.00000083,0.00000578,-0.00000105,0.00000105,0.0 0001536,0.00000412,-0.00000398,0.00000191,0.00000246,-0.00000158,-0.00 000719,-0.00000312,0.00000030|||@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. 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 Oct 17 10:29:07 2017.