Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6072. 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 28-Jan-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.24355 -0.77716 -0.09253 C 1.25185 0.76372 -0.09234 H 1.49863 -1.13456 -1.10945 H 1.51062 1.1186 -1.10921 H 2.05511 1.13228 0.57205 H 2.04272 -1.1545 0.57187 C -0.08261 1.40891 0.32693 C -0.09782 -1.40806 0.32642 C -1.26224 -0.66207 -0.25697 C -1.25502 0.67575 -0.25672 H -0.09021 2.475 0.03203 H -0.11692 -2.47389 0.0311 H -2.07554 -1.25509 -0.65982 H -2.06187 1.27767 -0.65934 H -0.16944 1.39618 1.43471 H -0.18456 -1.39483 1.4342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5409 estimate D2E/DX2 ! ! R2 R(1,3) 1.1077 estimate D2E/DX2 ! ! R3 R(1,6) 1.1057 estimate D2E/DX2 ! ! R4 R(1,8) 1.5404 estimate D2E/DX2 ! ! R5 R(2,4) 1.1077 estimate D2E/DX2 ! ! R6 R(2,5) 1.1057 estimate D2E/DX2 ! ! R7 R(2,7) 1.5404 estimate D2E/DX2 ! ! R8 R(7,10) 1.5009 estimate D2E/DX2 ! ! R9 R(7,11) 1.1062 estimate D2E/DX2 ! ! R10 R(7,15) 1.1112 estimate D2E/DX2 ! ! R11 R(8,9) 1.5009 estimate D2E/DX2 ! ! R12 R(8,12) 1.1062 estimate D2E/DX2 ! ! R13 R(8,16) 1.1112 estimate D2E/DX2 ! ! R14 R(9,10) 1.3378 estimate D2E/DX2 ! ! R15 R(9,13) 1.0842 estimate D2E/DX2 ! ! R16 R(10,14) 1.0842 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.7551 estimate D2E/DX2 ! ! A2 A(2,1,6) 109.713 estimate D2E/DX2 ! ! A3 A(2,1,8) 114.47 estimate D2E/DX2 ! ! A4 A(3,1,6) 105.9692 estimate D2E/DX2 ! ! A5 A(3,1,8) 108.5462 estimate D2E/DX2 ! ! A6 A(6,1,8) 109.0384 estimate D2E/DX2 ! ! A7 A(1,2,4) 108.7553 estimate D2E/DX2 ! ! A8 A(1,2,5) 109.7131 estimate D2E/DX2 ! ! A9 A(1,2,7) 114.4694 estimate D2E/DX2 ! ! A10 A(4,2,5) 105.9693 estimate D2E/DX2 ! ! A11 A(4,2,7) 108.546 estimate D2E/DX2 ! ! A12 A(5,2,7) 109.0388 estimate D2E/DX2 ! ! A13 A(2,7,10) 111.4854 estimate D2E/DX2 ! ! A14 A(2,7,11) 109.6981 estimate D2E/DX2 ! ! A15 A(2,7,15) 109.5253 estimate D2E/DX2 ! ! A16 A(10,7,11) 111.2076 estimate D2E/DX2 ! ! A17 A(10,7,15) 108.7246 estimate D2E/DX2 ! ! A18 A(11,7,15) 106.0378 estimate D2E/DX2 ! ! A19 A(1,8,9) 111.487 estimate D2E/DX2 ! ! A20 A(1,8,12) 109.6978 estimate D2E/DX2 ! ! A21 A(1,8,16) 109.5249 estimate D2E/DX2 ! ! A22 A(9,8,12) 111.2073 estimate D2E/DX2 ! ! A23 A(9,8,16) 108.724 estimate D2E/DX2 ! ! A24 A(12,8,16) 106.0377 estimate D2E/DX2 ! ! A25 A(8,9,10) 119.5224 estimate D2E/DX2 ! ! A26 A(8,9,13) 117.0355 estimate D2E/DX2 ! ! A27 A(10,9,13) 123.442 estimate D2E/DX2 ! ! A28 A(7,10,9) 119.522 estimate D2E/DX2 ! ! A29 A(7,10,14) 117.0359 estimate D2E/DX2 ! ! A30 A(9,10,14) 123.442 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0077 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -115.4793 estimate D2E/DX2 ! ! D3 D(3,1,2,7) 121.58 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 115.4943 estimate D2E/DX2 ! ! D5 D(6,1,2,5) 0.0073 estimate D2E/DX2 ! ! D6 D(6,1,2,7) -122.9334 estimate D2E/DX2 ! ! D7 D(8,1,2,4) -121.5652 estimate D2E/DX2 ! ! D8 D(8,1,2,5) 122.9479 estimate D2E/DX2 ! ! D9 D(8,1,2,7) 0.0072 estimate D2E/DX2 ! ! D10 D(2,1,8,9) 40.446 estimate D2E/DX2 ! ! D11 D(2,1,8,12) 164.0778 estimate D2E/DX2 ! ! D12 D(2,1,8,16) -79.9269 estimate D2E/DX2 ! ! D13 D(3,1,8,9) -81.2413 estimate D2E/DX2 ! ! D14 D(3,1,8,12) 42.3905 estimate D2E/DX2 ! ! D15 D(3,1,8,16) 158.3858 estimate D2E/DX2 ! ! D16 D(6,1,8,9) 163.7502 estimate D2E/DX2 ! ! D17 D(6,1,8,12) -72.618 estimate D2E/DX2 ! ! D18 D(6,1,8,16) 43.3773 estimate D2E/DX2 ! ! D19 D(1,2,7,10) -40.4564 estimate D2E/DX2 ! ! D20 D(1,2,7,11) -164.0877 estimate D2E/DX2 ! ! D21 D(1,2,7,15) 79.9164 estimate D2E/DX2 ! ! D22 D(4,2,7,10) 81.2307 estimate D2E/DX2 ! ! D23 D(4,2,7,11) -42.4007 estimate D2E/DX2 ! ! D24 D(4,2,7,15) -158.3965 estimate D2E/DX2 ! ! D25 D(5,2,7,10) -163.7606 estimate D2E/DX2 ! ! D26 D(5,2,7,11) 72.6081 estimate D2E/DX2 ! ! D27 D(5,2,7,15) -43.3877 estimate D2E/DX2 ! ! D28 D(2,7,10,9) 42.7381 estimate D2E/DX2 ! ! D29 D(2,7,10,14) -137.3583 estimate D2E/DX2 ! ! D30 D(11,7,10,9) 165.5091 estimate D2E/DX2 ! ! D31 D(11,7,10,14) -14.5872 estimate D2E/DX2 ! ! D32 D(15,7,10,9) -78.1041 estimate D2E/DX2 ! ! D33 D(15,7,10,14) 101.7996 estimate D2E/DX2 ! ! D34 D(1,8,9,10) -42.7363 estimate D2E/DX2 ! ! D35 D(1,8,9,13) 137.361 estimate D2E/DX2 ! ! D36 D(12,8,9,10) -165.5078 estimate D2E/DX2 ! ! D37 D(12,8,9,13) 14.5895 estimate D2E/DX2 ! ! D38 D(16,8,9,10) 78.1061 estimate D2E/DX2 ! ! D39 D(16,8,9,13) -101.7966 estimate D2E/DX2 ! ! D40 D(8,9,10,7) 0.0011 estimate D2E/DX2 ! ! D41 D(8,9,10,14) -179.8961 estimate D2E/DX2 ! ! D42 D(13,9,10,7) 179.8972 estimate D2E/DX2 ! ! D43 D(13,9,10,14) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243553 -0.777159 -0.092526 2 6 0 1.251848 0.763724 -0.092340 3 1 0 1.498626 -1.134555 -1.109448 4 1 0 1.510619 1.118604 -1.109209 5 1 0 2.055114 1.132275 0.572047 6 1 0 2.042719 -1.154495 0.571874 7 6 0 -0.082610 1.408910 0.326931 8 6 0 -0.097821 -1.408058 0.326422 9 6 0 -1.262235 -0.662066 -0.256967 10 6 0 -1.255018 0.675752 -0.256716 11 1 0 -0.090212 2.474999 0.032032 12 1 0 -0.116917 -2.473886 0.031098 13 1 0 -2.075536 -1.255089 -0.659817 14 1 0 -2.061872 1.277667 -0.659342 15 1 0 -0.169436 1.396178 1.434707 16 1 0 -0.184556 -1.394832 1.434200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540905 0.000000 3 H 1.107666 2.167688 0.000000 4 H 2.167691 1.107666 2.253191 0.000000 5 H 2.178584 1.105656 2.876738 1.767281 0.000000 6 H 1.105656 2.178582 1.767280 2.876830 2.286804 7 C 2.591052 1.540400 3.321552 2.164522 2.169441 8 C 1.540401 2.591063 2.164525 3.321466 3.338975 9 C 2.513814 2.894925 2.927853 3.403795 3.861571 10 C 2.894955 2.513789 3.403956 2.927731 3.442708 11 H 3.517240 2.178315 4.105638 2.388493 2.587846 12 H 2.178312 3.517225 2.388437 4.105503 4.244378 13 H 3.400969 3.933080 3.604349 4.323989 4.927399 14 H 3.933119 3.400936 4.324183 3.604216 4.299655 15 H 3.008716 2.179890 3.957242 3.061232 2.400510 16 H 2.179887 3.008811 3.061207 3.957260 3.485068 6 7 8 9 10 6 H 0.000000 7 C 3.338872 0.000000 8 C 2.169436 2.817009 0.000000 9 C 3.442700 2.453853 1.500902 0.000000 10 C 3.861533 1.500901 2.453858 1.337837 0.000000 11 H 4.244296 1.106151 3.894208 3.361300 2.162739 12 H 2.587906 3.894201 1.106151 2.162736 3.361299 13 H 4.299675 3.470204 2.215271 1.084169 2.136326 14 H 4.927370 2.215274 3.470208 2.136326 1.084169 15 H 3.484830 1.111246 3.016151 2.879642 2.135044 16 H 2.400442 3.016191 1.111247 2.135037 2.879653 11 12 13 14 15 11 H 0.000000 12 H 4.948957 0.000000 13 H 4.281790 2.408115 0.000000 14 H 2.408121 4.281788 2.532793 0.000000 15 H 1.771335 4.117071 3.879364 2.824960 0.000000 16 H 4.117107 1.771335 2.824932 3.879366 2.791051 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 -0.770628 -1.212150 -0.180959 2 6 0 0.770277 -1.212348 -0.181031 3 1 0 -1.126840 -1.399434 -1.212929 4 1 0 1.126350 -1.399585 -1.213057 5 1 0 1.143147 -2.056940 0.427335 6 1 0 -1.143657 -2.056569 0.427550 7 6 0 1.408513 0.093919 0.328041 8 6 0 -1.408496 0.094339 0.328007 9 6 0 -0.668722 1.299590 -0.174796 10 6 0 0.669115 1.299397 -0.174770 11 1 0 2.474500 0.127131 0.034551 12 1 0 -2.474457 0.127854 0.034450 13 1 0 -1.266072 2.135251 -0.521591 14 1 0 1.266721 2.134884 -0.521542 15 1 0 1.395500 0.105232 1.439154 16 1 0 -1.395550 0.105698 1.439120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174080 4.6014097 2.5921607 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.456275690774 -2.290631269555 -0.341962901443 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.455613367872 -2.291005994277 -0.342098400300 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 H3 Shell 3 S 6 bf 9 - 9 -2.129419923776 -2.644546517749 -2.292103349796 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 H4 Shell 4 S 6 bf 10 - 10 2.128493843053 -2.644833106392 -2.292346155144 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 H5 Shell 5 S 6 bf 11 - 11 2.160234830391 -3.887054140973 0.807545316939 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -2.161197614577 -3.886351593479 0.807951535912 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 2.661703479685 0.177480347117 0.619907988234 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -2.661672199371 0.178274720703 0.619843109014 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -1.263701552466 2.455869494953 -0.330315842626 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 1.264444886748 2.455504091254 -0.330266667587 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 4.676128203618 0.240242283913 0.065292709186 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -4.676045332331 0.241609251425 0.065101429750 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -2.392529070700 4.035039792998 -0.985663900896 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 2.393755814908 4.034346562952 -0.985571266906 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.637113720354 0.198859515089 2.719606505963 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 -2.637208221109 0.199739611047 2.719543463243 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 146.5307255725 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) = -0.175973945633E-02 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9999 ********************************************************************** 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 -- -1.07509 -0.94666 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07509 -0.94666 -0.94485 -0.79657 -0.75800 1 1 C 1S 0.35589 0.24442 -0.38423 -0.19743 0.34967 2 1PX 0.04896 -0.14710 -0.07148 -0.14400 -0.18692 3 1PY 0.07720 0.07742 0.06887 0.15895 -0.06351 4 1PZ 0.02087 0.02815 0.00595 0.09468 -0.00592 5 2 C 1S 0.35589 -0.24433 -0.38428 -0.19744 -0.34967 6 1PX -0.04894 -0.14714 0.07147 0.14404 -0.18690 7 1PY 0.07721 -0.07739 0.06883 0.15890 0.06355 8 1PZ 0.02088 -0.02815 0.00593 0.09468 0.00595 9 3 H 1S 0.14180 0.11493 -0.17176 -0.12882 0.20129 10 4 H 1S 0.14180 -0.11489 -0.17178 -0.12883 -0.20129 11 5 H 1S 0.13509 -0.11456 -0.18903 -0.10171 -0.22193 12 6 H 1S 0.13509 0.11460 -0.18901 -0.10170 0.22194 13 7 C 1S 0.35653 -0.46408 0.01503 0.36624 0.07448 14 1PX -0.09304 -0.02256 -0.02415 0.11228 0.00754 15 1PY -0.00565 0.00900 0.18613 0.01381 0.27832 16 1PZ -0.03847 0.02572 -0.00131 0.08651 0.01346 17 8 C 1S 0.35652 0.46409 0.01513 0.36623 -0.07449 18 1PX 0.09304 -0.02256 0.02420 -0.11228 0.00746 19 1PY -0.00567 -0.00903 0.18613 0.01384 -0.27832 20 1PZ -0.03847 -0.02571 -0.00132 0.08650 -0.01344 21 9 C 1S 0.35198 0.19881 0.43292 -0.20302 -0.28105 22 1PX 0.07258 -0.15552 0.13535 -0.20204 0.20582 23 1PY -0.09552 -0.07838 0.05041 -0.16576 -0.01380 24 1PZ 0.03056 0.03012 0.00069 0.09869 -0.01286 25 10 C 1S 0.35199 -0.19891 0.43288 -0.20301 0.28106 26 1PX -0.07261 -0.15546 -0.13537 0.20200 0.20581 27 1PY -0.09550 0.07841 0.05047 -0.16582 0.01375 28 1PZ 0.03056 -0.03012 0.00068 0.09870 0.01286 29 11 H 1S 0.12728 -0.22555 -0.00187 0.21341 0.04059 30 12 H 1S 0.12728 0.22556 -0.00182 0.21340 -0.04060 31 13 H 1S 0.10902 0.10029 0.18292 -0.11904 -0.20160 32 14 H 1S 0.10902 -0.10033 0.18290 -0.11903 0.20161 33 15 H 1S 0.14702 -0.19283 0.00657 0.21387 0.04129 34 16 H 1S 0.14702 0.19284 0.00662 0.21387 -0.04129 6 7 8 9 10 O O O O O Eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 1 1 C 1S -0.18363 -0.00143 0.00452 -0.00972 -0.05823 2 1PX 0.07754 -0.17101 0.01443 0.27377 0.00025 3 1PY 0.10740 -0.16660 -0.21297 -0.24844 0.14076 4 1PZ 0.11294 -0.10014 0.38120 -0.17368 -0.22273 5 2 C 1S 0.18363 -0.00147 0.00457 -0.00971 0.05821 6 1PX 0.07756 0.17095 -0.01443 -0.27384 0.00032 7 1PY -0.10739 -0.16663 -0.21301 -0.24839 -0.14079 8 1PZ -0.11307 -0.10012 0.38115 -0.17364 0.22270 9 3 H 1S -0.18167 0.11955 -0.21753 0.07970 0.10631 10 4 H 1S 0.18175 0.11949 -0.21749 0.07967 -0.10628 11 5 H 1S 0.11642 0.08697 0.25447 -0.00343 0.20463 12 6 H 1S -0.11646 0.08698 0.25445 -0.00349 -0.20462 13 7 C 1S -0.21328 0.02542 -0.02006 -0.01693 -0.03641 14 1PX -0.12517 0.33808 0.00854 -0.03478 -0.26050 15 1PY 0.06629 0.00904 -0.06239 0.39796 0.00484 16 1PZ -0.22728 -0.05943 0.30896 0.15240 0.36967 17 8 C 1S 0.21329 0.02537 -0.02001 -0.01692 0.03642 18 1PX -0.12526 -0.33805 -0.00859 0.03485 -0.26054 19 1PY -0.06624 0.00915 -0.06236 0.39796 -0.00486 20 1PZ 0.22719 -0.05948 0.30905 0.15232 -0.36964 21 9 C 1S -0.26397 0.02293 0.01216 0.01785 -0.08352 22 1PX 0.17589 -0.23254 0.07875 -0.26573 0.03452 23 1PY -0.11794 0.29157 0.19505 -0.08148 -0.07731 24 1PZ 0.08047 -0.14147 0.06998 0.22654 -0.04246 25 10 C 1S 0.26397 0.02288 0.01221 0.01787 0.08352 26 1PX 0.17599 0.23260 -0.07866 0.26571 0.03436 27 1PY 0.11790 0.29148 0.19511 -0.08153 0.07731 28 1PZ -0.08051 -0.14144 0.06995 0.22656 0.04246 29 11 H 1S -0.13818 0.24064 -0.06028 -0.05356 -0.28273 30 12 H 1S 0.13824 0.24061 -0.06027 -0.05352 0.28277 31 13 H 1S -0.27114 0.27262 0.06112 0.02149 -0.09592 32 14 H 1S 0.27117 0.27257 0.06119 0.02152 0.09585 33 15 H 1S -0.24198 -0.02753 0.20129 0.10679 0.25116 34 16 H 1S 0.24193 -0.02757 0.20137 0.10675 -0.25113 11 12 13 14 15 O O O O O Eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 1 1 C 1S 0.07519 0.04093 0.02755 -0.00120 -0.01904 2 1PX 0.31137 0.00541 0.10384 0.02772 -0.44083 3 1PY 0.23683 0.27616 0.20648 -0.24220 0.03275 4 1PZ 0.18951 -0.04921 -0.25171 -0.35140 -0.02845 5 2 C 1S 0.07521 -0.04092 0.02755 0.00121 -0.01904 6 1PX -0.31130 0.00530 -0.10381 0.02753 0.44085 7 1PY 0.23688 -0.27612 0.20654 0.24218 0.03275 8 1PZ 0.18959 0.04917 -0.25174 0.35140 -0.02826 9 3 H 1S -0.19772 0.01868 0.14700 0.29469 0.12507 10 4 H 1S -0.19773 -0.01869 0.14705 -0.29474 0.12488 11 5 H 1S -0.09813 0.16355 -0.24599 0.01471 0.08077 12 6 H 1S -0.09815 -0.16358 -0.24596 -0.01481 0.08073 13 7 C 1S 0.01268 -0.09695 0.00567 0.02406 -0.00267 14 1PX -0.13290 0.43090 0.00004 -0.02603 -0.32989 15 1PY -0.04913 -0.00704 -0.17645 -0.34542 -0.03096 16 1PZ -0.10386 0.13770 0.31436 -0.17515 0.03603 17 8 C 1S 0.01269 0.09695 0.00565 -0.02405 -0.00268 18 1PX 0.13279 0.43090 -0.00013 -0.02612 0.32986 19 1PY -0.04916 0.00686 -0.17647 0.34542 -0.03085 20 1PZ -0.10396 -0.13767 0.31440 0.17513 0.03611 21 9 C 1S -0.02800 0.03609 -0.06305 -0.01218 0.01181 22 1PX -0.35789 0.00414 0.10385 0.00137 -0.26174 23 1PY 0.10464 -0.27710 0.28732 -0.15089 0.01768 24 1PZ -0.14857 0.08755 0.04393 0.12889 0.08663 25 10 C 1S -0.02797 -0.03610 -0.06305 0.01217 0.01181 26 1PX 0.35794 0.00421 -0.10377 0.00125 0.26174 27 1PY 0.10456 0.27713 0.28729 0.15090 0.01771 28 1PZ -0.14854 -0.08755 0.04394 -0.12893 0.08656 29 11 H 1S -0.06908 0.24445 -0.06384 0.02185 -0.27852 30 12 H 1S -0.06899 -0.24445 -0.06385 -0.02170 -0.27852 31 13 H 1S 0.23250 -0.17442 0.07762 -0.14597 0.12185 32 14 H 1S 0.23253 0.17443 0.07757 0.14591 0.12195 33 15 H 1S -0.07006 0.04987 0.24697 -0.13215 0.03609 34 16 H 1S -0.07014 -0.04986 0.24698 0.13214 0.03614 16 17 18 19 20 O O V V V Eigenvalues -- -0.39558 -0.34825 0.05443 0.14747 0.15687 1 1 C 1S -0.01008 0.05134 -0.03904 0.11938 0.14093 2 1PX 0.01302 -0.00442 0.05153 -0.10582 0.59319 3 1PY -0.24172 0.10349 -0.07972 0.34557 -0.08500 4 1PZ 0.27582 0.05969 -0.03143 0.12552 -0.03215 5 2 C 1S 0.01008 0.05134 0.03904 0.11935 -0.14095 6 1PX 0.01309 0.00445 0.05156 0.10599 0.59319 7 1PY 0.24172 0.10349 0.07971 0.34554 0.08478 8 1PZ -0.27582 0.05969 0.03143 0.12555 0.03209 9 3 H 1S -0.19633 -0.03914 0.00748 0.07808 0.05610 10 4 H 1S 0.19636 -0.03913 -0.00748 0.07805 -0.05611 11 5 H 1S -0.28392 -0.01325 -0.01971 0.11473 -0.06947 12 6 H 1S 0.28393 -0.01324 0.01970 0.11472 0.06945 13 7 C 1S -0.01473 -0.00828 -0.01486 -0.06265 -0.08389 14 1PX -0.01104 0.04304 0.01609 0.05715 0.18854 15 1PY -0.24085 -0.04611 0.01449 0.48053 0.05448 16 1PZ 0.20941 -0.17941 -0.00339 0.04655 0.08353 17 8 C 1S 0.01472 -0.00828 0.01485 -0.06265 0.08393 18 1PX -0.01098 -0.04305 0.01608 -0.05700 0.18857 19 1PY 0.24086 -0.04610 -0.01449 0.48054 -0.05457 20 1PZ -0.20941 -0.17942 0.00339 0.04652 -0.08356 21 9 C 1S 0.01727 0.00423 -0.00509 -0.08127 -0.04961 22 1PX -0.02397 0.01091 0.00168 0.07924 0.13152 23 1PY -0.25932 0.23579 -0.25877 0.19532 0.09194 24 1PZ 0.08868 0.59123 -0.63791 -0.10973 0.01978 25 10 C 1S -0.01727 0.00423 0.00510 -0.08126 0.04959 26 1PX -0.02391 -0.01086 0.00174 -0.07917 0.13148 27 1PY 0.25932 0.23579 0.25877 0.19534 -0.09195 28 1PZ -0.08869 0.59124 0.63791 -0.10973 -0.01978 29 11 H 1S -0.07097 0.07936 0.03231 -0.01479 -0.15956 30 12 H 1S 0.07099 0.07937 -0.03232 -0.01478 0.15956 31 13 H 1S -0.18564 -0.01111 0.00557 -0.12867 0.07294 32 14 H 1S 0.18564 -0.01111 -0.00557 -0.12867 -0.07294 33 15 H 1S 0.16844 -0.18279 -0.11109 -0.00161 -0.01131 34 16 H 1S -0.16843 -0.18279 0.11109 -0.00160 0.01134 21 22 23 24 25 V V V V V Eigenvalues -- 0.17040 0.17129 0.18696 0.20205 0.21170 1 1 C 1S -0.09760 -0.15066 -0.24573 -0.02956 -0.03741 2 1PX 0.05627 0.05689 -0.23912 0.00056 -0.11061 3 1PY -0.18540 -0.30875 -0.24134 -0.16655 -0.06245 4 1PZ -0.13820 -0.10293 -0.15646 0.33522 0.15748 5 2 C 1S -0.09760 0.15064 0.24572 -0.02959 0.03741 6 1PX -0.05641 0.05697 -0.23904 -0.00057 -0.11061 7 1PY -0.18542 0.30869 0.24137 -0.16661 0.06256 8 1PZ -0.13824 0.10296 0.15656 0.33513 -0.15757 9 3 H 1S -0.10131 -0.00831 -0.09344 0.34287 0.14264 10 4 H 1S -0.10131 0.00831 0.09350 0.34282 -0.14273 11 5 H 1S 0.04915 0.06399 -0.02720 -0.31426 0.15000 12 6 H 1S 0.04916 -0.06400 0.02716 -0.31431 -0.14989 13 7 C 1S 0.24759 -0.01282 -0.17482 0.05657 0.03179 14 1PX -0.30826 -0.02585 0.25116 -0.20279 0.21228 15 1PY 0.08604 0.47948 0.00645 0.04248 0.00848 16 1PZ -0.28480 -0.00476 0.23115 0.11878 -0.31576 17 8 C 1S 0.24757 0.01286 0.17484 0.05655 -0.03181 18 1PX 0.30827 -0.02594 0.25119 0.20281 0.21227 19 1PY 0.08600 -0.47946 -0.00652 0.04245 -0.00853 20 1PZ -0.28477 0.00475 -0.23113 0.11888 0.31580 21 9 C 1S -0.16968 0.15895 -0.07286 -0.05301 0.12196 22 1PX 0.12794 -0.20817 0.28878 0.03413 0.18691 23 1PY 0.31286 -0.19984 0.14505 0.05184 -0.10205 24 1PZ -0.09866 0.14308 0.00430 -0.03705 -0.03253 25 10 C 1S -0.16966 -0.15898 0.07285 -0.05302 -0.12198 26 1PX -0.12784 -0.20813 0.28873 -0.03412 0.18693 27 1PY 0.31289 0.19994 -0.14511 0.05187 0.10197 28 1PZ -0.09863 -0.14310 -0.00430 -0.03703 0.03255 29 11 H 1S 0.03449 0.02421 -0.03967 0.19700 -0.32334 30 12 H 1S 0.03446 -0.02420 0.03969 0.19705 0.32338 31 13 H 1S -0.08685 -0.05797 0.13655 0.00810 0.06938 32 14 H 1S -0.08684 0.05796 -0.13656 0.00811 -0.06935 33 15 H 1S 0.12173 0.01636 -0.11462 -0.18848 0.31350 34 16 H 1S 0.12173 -0.01635 0.11460 -0.18856 -0.31351 26 27 28 29 30 V V V V V Eigenvalues -- 0.21357 0.22904 0.23257 0.23270 0.23819 1 1 C 1S -0.08419 -0.01210 -0.12681 -0.07013 0.09010 2 1PX 0.02604 0.01169 0.05898 0.00863 -0.04062 3 1PY 0.12521 -0.17679 0.06975 0.15532 -0.06618 4 1PZ -0.17926 0.21724 0.14222 -0.30861 -0.00569 5 2 C 1S -0.08419 0.01208 -0.12730 0.06921 0.09007 6 1PX -0.02600 0.01171 -0.05902 0.00819 0.04060 7 1PY 0.12526 0.17682 0.07087 -0.15483 -0.06616 8 1PZ -0.17924 -0.21721 0.13993 0.30964 -0.00572 9 3 H 1S -0.08945 0.18572 0.21161 -0.19178 -0.07002 10 4 H 1S -0.08945 -0.18570 0.21016 0.19333 -0.07002 11 5 H 1S 0.26003 0.21539 0.06162 -0.31357 -0.09397 12 6 H 1S 0.26002 -0.21537 0.05931 0.31400 -0.09403 13 7 C 1S -0.05711 -0.22874 -0.21832 -0.09438 0.27056 14 1PX -0.25297 -0.01768 -0.00839 0.02224 0.15085 15 1PY 0.01024 -0.05796 0.02016 0.02160 0.12321 16 1PZ 0.23517 0.01854 -0.26715 -0.20048 0.02814 17 8 C 1S -0.05709 0.22872 -0.21906 0.09276 0.27056 18 1PX 0.25292 -0.01769 0.00824 0.02230 -0.15080 19 1PY 0.01018 0.05796 0.02030 -0.02142 0.12327 20 1PZ 0.23510 -0.01859 -0.26863 0.19851 0.02812 21 9 C 1S -0.13010 -0.38975 -0.15709 -0.21367 -0.24548 22 1PX 0.08607 -0.19911 0.12359 -0.08818 0.22411 23 1PY -0.09149 -0.01204 -0.14744 -0.15737 -0.10225 24 1PZ 0.02088 0.00726 0.08390 0.03753 0.03615 25 10 C 1S -0.13007 0.38975 -0.15873 0.21245 -0.24549 26 1PX -0.08613 -0.19910 -0.12294 -0.08909 -0.22415 27 1PY -0.09150 0.01208 -0.14856 0.15627 -0.10221 28 1PZ 0.02088 -0.00726 0.08417 -0.03690 0.03616 29 11 H 1S 0.34497 0.17960 0.06450 -0.00749 -0.28316 30 12 H 1S 0.34489 -0.17962 0.06446 0.00798 -0.28316 31 13 H 1S 0.21976 0.20577 0.28986 0.23124 0.35477 32 14 H 1S 0.21977 -0.20576 0.29158 -0.22901 0.35480 33 15 H 1S -0.21395 0.13312 0.35902 0.24250 -0.17846 34 16 H 1S -0.21387 -0.13307 0.36085 -0.23984 -0.17845 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24069 0.24218 0.24733 1 1 C 1S 0.34825 -0.12074 -0.38309 -0.08265 2 1PX -0.21240 0.07818 0.03541 -0.04093 3 1PY -0.11024 0.08969 0.14059 0.10541 4 1PZ -0.04650 0.10564 0.09141 0.10305 5 2 C 1S 0.34799 0.12140 0.38313 0.08267 6 1PX 0.21222 0.07855 0.03539 -0.04096 7 1PY -0.11009 -0.08992 -0.14060 -0.10541 8 1PZ -0.04635 -0.10574 -0.09144 -0.10306 9 3 H 1S -0.31116 0.19750 0.34336 0.12341 10 4 H 1S -0.31078 -0.19808 -0.34341 -0.12343 11 5 H 1S -0.30330 -0.10012 -0.29164 -0.04703 12 6 H 1S -0.30354 0.09954 0.29160 0.04701 13 7 C 1S -0.21024 -0.06340 -0.07377 0.33550 14 1PX -0.08948 -0.25401 0.08792 0.10844 15 1PY 0.10161 0.03960 0.03942 0.02330 16 1PZ -0.02101 0.03651 0.00380 0.12547 17 8 C 1S -0.21035 0.06305 0.07376 -0.33548 18 1PX 0.08997 -0.25386 0.08790 0.10843 19 1PY 0.10167 -0.03933 -0.03944 -0.02333 20 1PZ -0.02096 -0.03654 -0.00378 -0.12545 21 9 C 1S -0.03557 0.16294 0.00523 -0.17670 22 1PX 0.02345 0.37558 -0.14594 -0.10919 23 1PY -0.04780 -0.21652 0.18645 -0.23196 24 1PZ 0.00955 0.09960 -0.06559 0.11821 25 10 C 1S -0.03527 -0.16301 -0.00523 0.17670 26 1PX -0.02414 0.37560 -0.14600 -0.10912 27 1PY -0.04820 0.21633 -0.18642 0.23200 28 1PZ 0.00973 -0.09957 0.06558 -0.11822 29 11 H 1S 0.19368 0.24688 -0.01512 -0.23774 30 12 H 1S 0.19412 -0.24654 0.01512 0.23773 31 13 H 1S 0.06351 0.23292 -0.20699 0.23634 32 14 H 1S 0.06394 -0.23280 0.20700 -0.23634 33 15 H 1S 0.14750 0.00544 0.05183 -0.29737 34 16 H 1S 0.14752 -0.00520 -0.05183 0.29735 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08738 2 1PX -0.02021 0.99658 3 1PY -0.03533 0.02828 1.03208 4 1PZ -0.01281 0.01288 -0.03588 1.12750 5 2 C 1S 0.20388 0.44185 0.03335 0.01656 1.08738 6 1PX -0.44184 -0.74235 -0.02623 -0.01565 0.02020 7 1PY 0.03347 0.02644 0.09321 0.01135 -0.03533 8 1PZ 0.01660 0.01573 0.01134 0.06679 -0.01281 9 3 H 1S 0.50559 -0.25628 -0.11675 -0.80027 -0.00655 10 4 H 1S -0.00655 -0.00458 -0.00792 0.00294 0.50559 11 5 H 1S -0.00777 -0.00801 -0.00516 -0.00935 0.50968 12 6 H 1S 0.50968 -0.26808 -0.63216 0.49417 -0.00776 13 7 C 1S -0.00075 -0.00426 -0.00698 -0.00344 0.19896 14 1PX 0.01090 0.02250 -0.00537 -0.00229 -0.20134 15 1PY -0.00226 0.02042 0.00879 0.00407 -0.36076 16 1PZ -0.00875 0.00420 -0.00312 -0.00148 -0.14848 17 8 C 1S 0.19896 -0.15522 0.38395 0.14552 -0.00075 18 1PX 0.20125 -0.04812 0.30778 0.11475 -0.01090 19 1PY -0.36083 0.26409 -0.51441 -0.23714 -0.00226 20 1PZ -0.14845 0.10487 -0.23746 -0.02213 -0.00875 21 9 C 1S -0.00005 -0.00188 -0.00615 0.00747 -0.01994 22 1PX -0.00292 0.00722 0.01057 -0.00786 -0.00318 23 1PY 0.00360 -0.00860 0.00587 -0.00018 0.02906 24 1PZ 0.00257 0.00272 -0.02855 -0.00115 0.03022 25 10 C 1S -0.01993 -0.01334 -0.01369 -0.00574 -0.00005 26 1PX 0.00319 -0.01599 0.01046 0.00525 0.00292 27 1PY 0.02906 0.00780 0.02999 0.01222 0.00360 28 1PZ 0.03022 -0.03483 0.06211 0.02153 0.00257 29 11 H 1S 0.03561 0.05810 0.00782 0.00442 -0.01082 30 12 H 1S -0.01082 -0.00503 -0.01097 -0.00161 0.03561 31 13 H 1S 0.02544 -0.01838 0.04451 0.01637 0.00824 32 14 H 1S 0.00823 0.00370 0.00447 0.00280 0.02544 33 15 H 1S -0.00687 0.00451 -0.01096 -0.00317 0.00264 34 16 H 1S 0.00264 0.00140 0.00153 -0.00914 -0.00687 6 7 8 9 10 6 1PX 0.99656 7 1PY -0.02828 1.03210 8 1PZ -0.01289 -0.03589 1.12750 9 3 H 1S 0.00457 -0.00792 0.00293 0.87163 10 4 H 1S 0.25617 -0.11671 -0.80031 -0.02357 0.87163 11 5 H 1S 0.26796 -0.63229 0.49406 0.03850 0.01489 12 6 H 1S 0.00801 -0.00516 -0.00935 0.01489 0.03851 13 7 C 1S 0.15534 0.38389 0.14556 0.01974 0.00084 14 1PX -0.04828 -0.30790 -0.11484 -0.01574 -0.00175 15 1PY -0.26422 -0.51421 -0.23715 -0.03117 0.00527 16 1PZ -0.10496 -0.23747 -0.02217 -0.00833 0.00732 17 8 C 1S 0.00426 -0.00698 -0.00343 0.00084 0.01973 18 1PX 0.02250 0.00536 0.00229 0.00175 0.01572 19 1PY -0.02043 0.00879 0.00406 0.00527 -0.03116 20 1PZ -0.00420 -0.00312 -0.00148 0.00732 -0.00833 21 9 C 1S 0.01334 -0.01369 -0.00574 -0.00030 0.00346 22 1PX -0.01600 -0.01045 -0.00524 0.00057 -0.00109 23 1PY -0.00779 0.02999 0.01223 0.00461 -0.00617 24 1PZ 0.03485 0.06210 0.02153 0.00979 -0.00600 25 10 C 1S 0.00188 -0.00615 0.00747 0.00346 -0.00030 26 1PX 0.00722 -0.01057 0.00786 0.00109 -0.00058 27 1PY 0.00860 0.00586 -0.00018 -0.00617 0.00462 28 1PZ -0.00273 -0.02855 -0.00114 -0.00600 0.00979 29 11 H 1S 0.00503 -0.01097 -0.00162 -0.00588 -0.01482 30 12 H 1S -0.05810 0.00784 0.00443 -0.01482 -0.00588 31 13 H 1S -0.00370 0.00447 0.00280 0.00335 0.00254 32 14 H 1S 0.01839 0.04450 0.01638 0.00254 0.00335 33 15 H 1S -0.00141 0.00153 -0.00914 0.00232 0.05939 34 16 H 1S -0.00452 -0.01096 -0.00317 0.05939 0.00231 11 12 13 14 15 11 5 H 1S 0.87775 12 6 H 1S -0.02384 0.87775 13 7 C 1S -0.00896 0.01890 1.08200 14 1PX 0.00869 -0.01632 0.04082 1.07266 15 1PY 0.00118 -0.03104 -0.00483 0.00394 0.98636 16 1PZ 0.00214 -0.01277 0.02589 -0.04393 -0.00283 17 8 C 1S 0.01891 -0.00896 -0.02973 0.02089 0.00258 18 1PX 0.01631 -0.00869 -0.02089 0.00971 0.00000 19 1PY -0.03106 0.00118 0.00259 -0.00001 -0.05096 20 1PZ -0.01277 0.00214 0.01218 -0.01697 -0.00207 21 9 C 1S 0.00628 0.03593 -0.00201 0.01022 -0.00052 22 1PX 0.00194 -0.02676 -0.00741 0.01807 -0.02187 23 1PY -0.00872 -0.04298 0.00439 0.01301 0.00441 24 1PZ -0.01452 0.02096 -0.01158 0.00666 -0.01847 25 10 C 1S 0.03593 0.00628 0.22970 -0.24531 0.37765 26 1PX 0.02674 -0.00194 0.20211 -0.11366 0.31378 27 1PY -0.04299 -0.00872 -0.35714 0.31716 -0.41080 28 1PZ 0.02096 -0.01451 0.13742 -0.12769 0.24025 29 11 H 1S 0.00779 -0.00558 0.51185 0.80246 0.02538 30 12 H 1S -0.00558 0.00779 0.01047 -0.00518 -0.00095 31 13 H 1S 0.00725 -0.00908 0.04481 -0.04344 0.06666 32 14 H 1S -0.00908 0.00724 -0.01874 0.01316 -0.02413 33 15 H 1S -0.01735 0.00453 0.50153 -0.03797 -0.00026 34 16 H 1S 0.00453 -0.01735 0.00339 -0.00837 0.00108 16 17 18 19 20 16 1PZ 1.11387 17 8 C 1S 0.01218 1.08200 18 1PX 0.01698 -0.04082 1.07266 19 1PY -0.00208 -0.00481 -0.00396 0.98636 20 1PZ -0.01657 0.02589 0.04392 -0.00283 1.11387 21 9 C 1S -0.00526 0.22970 0.24543 0.37757 -0.16992 22 1PX 0.00501 -0.20222 -0.11386 -0.31387 0.13764 23 1PY -0.02486 -0.35708 -0.31726 -0.41060 0.25518 24 1PZ -0.05427 0.13741 0.12776 0.24020 0.04708 25 10 C 1S -0.16992 -0.00201 -0.01022 -0.00051 -0.00526 26 1PX -0.13756 0.00741 0.01807 0.02186 -0.00501 27 1PY 0.25522 0.00438 -0.01302 0.00441 -0.02486 28 1PZ 0.04708 -0.01158 -0.00666 -0.01847 -0.05427 29 11 H 1S -0.25616 0.01047 0.00518 -0.00095 -0.00263 30 12 H 1S -0.00263 0.51185 -0.80244 0.02561 -0.25621 31 13 H 1S -0.02686 -0.01874 -0.01317 -0.02412 0.01830 32 14 H 1S 0.01830 0.04481 0.04346 0.06665 -0.02686 33 15 H 1S 0.84135 0.00339 0.00837 0.00108 0.00657 34 16 H 1S 0.00657 0.50153 0.03792 -0.00024 0.84136 21 22 23 24 25 21 9 C 1S 1.11072 22 1PX -0.04377 1.00413 23 1PY 0.04573 -0.03256 1.02253 24 1PZ -0.01478 0.01172 -0.00476 1.01892 25 10 C 1S 0.32295 0.50968 -0.00724 0.00513 1.11072 26 1PX -0.50968 -0.60706 -0.00413 0.00342 0.04379 27 1PY -0.00709 0.00437 0.25042 0.29565 0.04572 28 1PZ 0.00511 -0.00338 0.29566 0.85292 -0.01478 29 11 H 1S 0.03733 0.04673 0.01201 0.03261 -0.00734 30 12 H 1S -0.00734 -0.00176 0.00137 -0.01332 0.03733 31 13 H 1S 0.57511 -0.43860 0.61435 -0.25508 -0.01876 32 14 H 1S -0.01876 -0.02039 0.00310 -0.00432 0.57511 33 15 H 1S 0.00044 0.00418 -0.03871 -0.10022 0.00340 34 16 H 1S 0.00340 0.00193 0.01687 0.03661 0.00044 26 27 28 29 30 26 1PX 1.00415 27 1PY 0.03256 1.02251 28 1PZ -0.01173 -0.00476 1.01892 29 11 H 1S 0.00176 0.00137 -0.01332 0.87140 30 12 H 1S -0.04673 0.01202 0.03261 0.00404 0.87140 31 13 H 1S 0.02039 0.00309 -0.00432 -0.01162 -0.01618 32 14 H 1S 0.43878 0.61423 -0.25506 -0.01618 -0.01162 33 15 H 1S -0.00193 0.01687 0.03661 0.01864 -0.00118 34 16 H 1S -0.00419 -0.03871 -0.10022 -0.00117 0.01864 31 32 33 34 31 13 H 1S 0.86539 32 14 H 1S -0.01304 0.86539 33 15 H 1S 0.00270 0.02999 0.85909 34 16 H 1S 0.02999 0.00270 0.02379 0.85909 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08738 2 1PX 0.00000 0.99658 3 1PY 0.00000 0.00000 1.03208 4 1PZ 0.00000 0.00000 0.00000 1.12750 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08738 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.99656 7 1PY 0.00000 1.03210 8 1PZ 0.00000 0.00000 1.12750 9 3 H 1S 0.00000 0.00000 0.00000 0.87163 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.87163 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11387 17 8 C 1S 0.00000 1.08200 18 1PX 0.00000 0.00000 1.07266 19 1PY 0.00000 0.00000 0.00000 0.98636 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11387 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.11072 22 1PX 0.00000 1.00413 23 1PY 0.00000 0.00000 1.02253 24 1PZ 0.00000 0.00000 0.00000 1.01892 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.11072 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.00415 27 1PY 0.00000 1.02251 28 1PZ 0.00000 0.00000 1.01892 29 11 H 1S 0.00000 0.00000 0.00000 0.87140 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87140 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86539 32 14 H 1S 0.00000 0.86539 33 15 H 1S 0.00000 0.00000 0.85909 34 16 H 1S 0.00000 0.00000 0.00000 0.85909 Gross orbital populations: 1 1 1 C 1S 1.08738 2 1PX 0.99658 3 1PY 1.03208 4 1PZ 1.12750 5 2 C 1S 1.08738 6 1PX 0.99656 7 1PY 1.03210 8 1PZ 1.12750 9 3 H 1S 0.87163 10 4 H 1S 0.87163 11 5 H 1S 0.87775 12 6 H 1S 0.87775 13 7 C 1S 1.08200 14 1PX 1.07266 15 1PY 0.98636 16 1PZ 1.11387 17 8 C 1S 1.08200 18 1PX 1.07266 19 1PY 0.98636 20 1PZ 1.11387 21 9 C 1S 1.11072 22 1PX 1.00413 23 1PY 1.02253 24 1PZ 1.01892 25 10 C 1S 1.11072 26 1PX 1.00415 27 1PY 1.02251 28 1PZ 1.01892 29 11 H 1S 0.87140 30 12 H 1S 0.87140 31 13 H 1S 0.86539 32 14 H 1S 0.86539 33 15 H 1S 0.85909 34 16 H 1S 0.85909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243538 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243537 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871629 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871628 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877755 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877754 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254887 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156308 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156310 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871403 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871403 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865393 0.000000 0.000000 0.000000 14 H 0.000000 0.865392 0.000000 0.000000 15 H 0.000000 0.000000 0.859087 0.000000 16 H 0.000000 0.000000 0.000000 0.859088 Mulliken charges: 1 1 C -0.243538 2 C -0.243537 3 H 0.128371 4 H 0.128372 5 H 0.122245 6 H 0.122246 7 C -0.254887 8 C -0.254887 9 C -0.156308 10 C -0.156310 11 H 0.128597 12 H 0.128597 13 H 0.134607 14 H 0.134608 15 H 0.140913 16 H 0.140912 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007078 2 C 0.007080 7 C 0.014622 8 C 0.014622 9 C -0.021701 10 C -0.021702 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465307255725D+02 E-N=-2.511305489080D+02 KE=-2.116452770765D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075086 -1.102318 2 O -0.946656 -0.975139 3 O -0.944851 -0.963532 4 O -0.796566 -0.808406 5 O -0.758001 -0.774285 6 O -0.625957 -0.661273 7 O -0.616351 -0.613076 8 O -0.592565 -0.598004 9 O -0.512984 -0.471813 10 O -0.497600 -0.525334 11 O -0.495992 -0.488778 12 O -0.471815 -0.475543 13 O -0.469792 -0.482088 14 O -0.420439 -0.429125 15 O -0.416470 -0.418815 16 O -0.395576 -0.424551 17 O -0.348247 -0.370183 18 V 0.054432 -0.251980 19 V 0.147469 -0.186531 20 V 0.156868 -0.183716 21 V 0.170404 -0.193742 22 V 0.171294 -0.167643 23 V 0.186960 -0.185791 24 V 0.202050 -0.242543 25 V 0.211698 -0.222167 26 V 0.213574 -0.235152 27 V 0.229042 -0.223178 28 V 0.232566 -0.228068 29 V 0.232697 -0.216051 30 V 0.238189 -0.227290 31 V 0.240657 -0.235136 32 V 0.240685 -0.176961 33 V 0.242182 -0.231110 34 V 0.247332 -0.211738 Total kinetic energy from orbitals=-2.116452770765D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001693 -0.000068579 0.000115194 2 6 -0.000001106 0.000068745 0.000115527 3 1 0.000008295 0.000016704 0.000080753 4 1 0.000008167 -0.000016821 0.000080665 5 1 -0.000052197 -0.000013212 -0.000005213 6 1 -0.000051863 0.000013656 -0.000005041 7 6 -0.000015167 0.000211293 -0.000189169 8 6 -0.000017870 -0.000210836 -0.000189605 9 6 -0.000011456 -0.000092765 0.000175485 10 6 -0.000010854 0.000092518 0.000174975 11 1 0.000000644 -0.000219626 -0.000015042 12 1 0.000002959 0.000219647 -0.000014885 13 1 0.000055333 0.000036094 0.000072088 14 1 0.000055066 -0.000036712 0.000072201 15 1 0.000016281 0.000075023 -0.000233970 16 1 0.000015461 -0.000075129 -0.000233962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233970 RMS 0.000105392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235371 RMS 0.000076778 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00282 0.00710 0.01303 0.01382 0.01879 Eigenvalues --- 0.02787 0.02930 0.03638 0.04451 0.04736 Eigenvalues --- 0.05089 0.05791 0.05805 0.07850 0.08590 Eigenvalues --- 0.08595 0.09241 0.09262 0.09982 0.11765 Eigenvalues --- 0.12498 0.16000 0.16000 0.19493 0.20587 Eigenvalues --- 0.21871 0.27068 0.27160 0.28472 0.30440 Eigenvalues --- 0.31862 0.32468 0.32468 0.32848 0.32848 Eigenvalues --- 0.33011 0.33011 0.33064 0.33064 0.35495 Eigenvalues --- 0.35495 0.55101 RFO step: Lambda=-1.73231689D-05 EMin= 2.82117558D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00571721 RMS(Int)= 0.00001668 Iteration 2 RMS(Cart)= 0.00002129 RMS(Int)= 0.00000481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91189 0.00008 0.00000 0.00025 0.00025 2.91214 R2 2.09319 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R3 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R4 2.91094 -0.00007 0.00000 -0.00027 -0.00027 2.91066 R5 2.09319 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R6 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R7 2.91093 -0.00008 0.00000 -0.00027 -0.00027 2.91066 R8 2.83629 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R9 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R10 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09923 R11 2.83629 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R12 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R13 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09923 R14 2.52815 0.00008 0.00000 0.00016 0.00015 2.52830 R15 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R16 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 A1 1.89813 -0.00007 0.00000 -0.00056 -0.00055 1.89758 A2 1.91485 0.00006 0.00000 -0.00026 -0.00025 1.91460 A3 1.99788 0.00002 0.00000 0.00198 0.00197 1.99984 A4 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 A5 1.89449 0.00002 0.00000 -0.00028 -0.00028 1.89421 A6 1.90308 -0.00003 0.00000 -0.00067 -0.00066 1.90242 A7 1.89814 -0.00007 0.00000 -0.00056 -0.00056 1.89758 A8 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91460 A9 1.99787 0.00002 0.00000 0.00198 0.00197 1.99983 A10 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 A11 1.89448 0.00002 0.00000 -0.00028 -0.00028 1.89421 A12 1.90309 -0.00003 0.00000 -0.00067 -0.00066 1.90242 A13 1.94579 0.00007 0.00000 0.00220 0.00218 1.94797 A14 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91428 A15 1.91158 -0.00006 0.00000 -0.00062 -0.00062 1.91095 A16 1.94094 0.00001 0.00000 -0.00060 -0.00059 1.94035 A17 1.89760 -0.00006 0.00000 -0.00040 -0.00040 1.89720 A18 1.85071 0.00001 0.00000 -0.00040 -0.00041 1.85030 A19 1.94582 0.00007 0.00000 0.00220 0.00218 1.94800 A20 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91428 A21 1.91157 -0.00006 0.00000 -0.00062 -0.00062 1.91095 A22 1.94093 0.00001 0.00000 -0.00060 -0.00059 1.94034 A23 1.89759 -0.00006 0.00000 -0.00040 -0.00040 1.89719 A24 1.85071 0.00001 0.00000 -0.00040 -0.00041 1.85030 A25 2.08606 0.00003 0.00000 0.00217 0.00216 2.08821 A26 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04148 A27 2.15447 0.00000 0.00000 -0.00099 -0.00098 2.15349 A28 2.08605 0.00003 0.00000 0.00217 0.00216 2.08821 A29 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A30 2.15447 0.00000 0.00000 -0.00099 -0.00098 2.15349 D1 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D2 -2.01549 0.00000 0.00000 0.00092 0.00092 -2.01458 D3 2.12197 -0.00002 0.00000 0.00056 0.00056 2.12253 D4 2.01576 0.00000 0.00000 -0.00092 -0.00091 2.01484 D5 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D6 -2.14559 -0.00002 0.00000 -0.00035 -0.00035 -2.14595 D7 -2.12171 0.00002 0.00000 -0.00056 -0.00056 -2.12227 D8 2.14585 0.00002 0.00000 0.00036 0.00036 2.14620 D9 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D10 0.70592 -0.00015 0.00000 -0.00825 -0.00826 0.69766 D11 2.86370 -0.00007 0.00000 -0.00772 -0.00772 2.85598 D12 -1.39499 -0.00008 0.00000 -0.00874 -0.00874 -1.40373 D13 -1.41793 -0.00008 0.00000 -0.00866 -0.00866 -1.42659 D14 0.73985 -0.00001 0.00000 -0.00813 -0.00813 0.73173 D15 2.76435 -0.00002 0.00000 -0.00915 -0.00915 2.75521 D16 2.85798 -0.00008 0.00000 -0.00769 -0.00770 2.85028 D17 -1.26742 0.00000 0.00000 -0.00716 -0.00716 -1.27458 D18 0.75708 -0.00001 0.00000 -0.00818 -0.00818 0.74889 D19 -0.70610 0.00015 0.00000 0.00825 0.00825 -0.69784 D20 -2.86387 0.00007 0.00000 0.00772 0.00772 -2.85615 D21 1.39481 0.00008 0.00000 0.00874 0.00874 1.40355 D22 1.41774 0.00008 0.00000 0.00866 0.00866 1.42640 D23 -0.74003 0.00001 0.00000 0.00812 0.00812 -0.73191 D24 -2.76454 0.00002 0.00000 0.00915 0.00915 -2.75539 D25 -2.85816 0.00008 0.00000 0.00769 0.00769 -2.85047 D26 1.26725 0.00000 0.00000 0.00716 0.00716 1.27441 D27 -0.75726 0.00001 0.00000 0.00818 0.00818 -0.74908 D28 0.74592 -0.00015 0.00000 -0.00864 -0.00864 0.73728 D29 -2.39735 -0.00010 0.00000 -0.00649 -0.00649 -2.40384 D30 2.88868 -0.00007 0.00000 -0.00790 -0.00791 2.88077 D31 -0.25460 -0.00001 0.00000 -0.00576 -0.00576 -0.26035 D32 -1.36317 -0.00009 0.00000 -0.00898 -0.00898 -1.37215 D33 1.77674 -0.00003 0.00000 -0.00683 -0.00683 1.76991 D34 -0.74589 0.00015 0.00000 0.00864 0.00864 -0.73724 D35 2.39740 0.00010 0.00000 0.00649 0.00649 2.40389 D36 -2.88866 0.00007 0.00000 0.00791 0.00791 -2.88075 D37 0.25464 0.00001 0.00000 0.00575 0.00576 0.26039 D38 1.36321 0.00009 0.00000 0.00898 0.00898 1.37219 D39 -1.77669 0.00003 0.00000 0.00683 0.00683 -1.76986 D40 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D41 -3.13978 -0.00006 0.00000 -0.00230 -0.00230 3.14111 D42 3.13980 0.00006 0.00000 0.00230 0.00230 -3.14109 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021694 0.001800 NO RMS Displacement 0.005715 0.001200 NO Predicted change in Energy=-8.733247D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243857 -0.777228 -0.090955 2 6 0 1.252153 0.763789 -0.090769 3 1 0 1.502996 -1.134024 -1.106923 4 1 0 1.514983 1.118024 -1.106685 5 1 0 2.053399 1.132064 0.576085 6 1 0 2.041006 -1.154266 0.575913 7 6 0 -0.082389 1.411671 0.323518 8 6 0 -0.097630 -1.410820 0.323007 9 6 0 -1.263676 -0.662100 -0.253101 10 6 0 -1.256458 0.675800 -0.252850 11 1 0 -0.089847 2.475224 0.020811 12 1 0 -0.116555 -2.474111 0.019876 13 1 0 -2.078709 -1.254152 -0.653519 14 1 0 -2.065054 1.276762 -0.653044 15 1 0 -0.168283 1.407647 1.431047 16 1 0 -0.183527 -1.406312 1.430535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541039 0.000000 3 H 1.107541 2.167299 0.000000 4 H 2.167302 1.107541 2.252080 0.000000 5 H 2.178461 1.105584 2.875867 1.766863 0.000000 6 H 1.105584 2.178461 1.766862 2.875960 2.286364 7 C 2.592681 1.540256 3.322675 2.164095 2.168770 8 C 1.540257 2.592692 2.164098 3.322588 3.340245 9 C 2.515407 2.896361 2.933633 3.408577 3.861290 10 C 2.896391 2.515381 3.408737 2.933510 3.442451 11 H 3.517059 2.177711 4.103121 2.385103 2.589577 12 H 2.177709 3.517044 2.385048 4.102985 4.245299 13 H 3.403437 3.934897 3.612287 4.329804 4.927501 14 H 3.934935 3.403404 4.329997 3.612153 4.300390 15 H 3.014018 2.179017 3.961635 3.058979 2.396409 16 H 2.179015 3.014114 3.058953 3.961653 3.489595 6 7 8 9 10 6 H 0.000000 7 C 3.340141 0.000000 8 C 2.168766 2.822532 0.000000 9 C 3.442443 2.455291 1.500715 0.000000 10 C 3.861251 1.500715 2.455295 1.337919 0.000000 11 H 4.245218 1.105818 3.897784 3.360909 2.161898 12 H 2.589639 3.897777 1.105818 2.161894 3.360907 13 H 4.300410 3.470807 2.214231 1.084038 2.135731 14 H 4.927470 2.214234 3.470811 2.135731 1.084038 15 H 3.489356 1.110863 3.029273 2.884457 2.134300 16 H 2.396341 3.029314 1.110864 2.134292 2.884468 11 12 13 14 15 11 H 0.000000 12 H 4.949407 0.000000 13 H 4.280017 2.406618 0.000000 14 H 2.406623 4.280014 2.530951 0.000000 15 H 1.770492 4.130632 3.883338 2.821048 0.000000 16 H 4.130668 1.770491 2.821019 3.883341 2.814000 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 -0.770674 -1.212896 -0.178846 2 6 0 0.770365 -1.213068 -0.178918 3 1 0 -1.126262 -1.405170 -1.209979 4 1 0 1.125818 -1.405282 -1.210110 5 1 0 1.142963 -2.055294 0.432752 6 1 0 -1.143401 -2.054961 0.432969 7 6 0 1.411273 0.094069 0.324090 8 6 0 -1.411259 0.094442 0.324055 9 6 0 -0.668786 1.300437 -0.172384 10 6 0 0.669134 1.300267 -0.172359 11 1 0 2.474724 0.127420 0.022772 12 1 0 -2.474683 0.128058 0.022670 13 1 0 -1.265188 2.137366 -0.517338 14 1 0 1.265763 2.137043 -0.517289 15 1 0 1.406973 0.105447 1.434886 16 1 0 -1.407027 0.105868 1.434852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6127993 4.6016609 2.5870702 Standard basis: VSTO-6G (5D, 7F) 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 146.5042107389 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000000 -0.000009 Ang= 0.02 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) = -0.177226346875E-02 A.U. after 9 cycles NFock= 8 Conv=0.58D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045267 0.000075716 0.000031606 2 6 -0.000046112 -0.000075237 0.000031667 3 1 0.000019721 0.000005456 -0.000014133 4 1 0.000019658 -0.000005674 -0.000014186 5 1 0.000012993 -0.000024347 0.000039527 6 1 0.000013246 0.000024180 0.000039577 7 6 -0.000044292 -0.000104332 -0.000046899 8 6 -0.000043205 0.000104848 -0.000046953 9 6 0.000186622 0.000173883 -0.000031836 10 6 0.000184550 -0.000175856 -0.000031965 11 1 0.000004651 -0.000014954 -0.000086062 12 1 0.000004842 0.000014934 -0.000086036 13 1 -0.000098466 -0.000024237 0.000100693 14 1 -0.000098114 0.000025279 0.000100736 15 1 -0.000035173 0.000047952 0.000007109 16 1 -0.000035653 -0.000047612 0.000007156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186622 RMS 0.000072019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200192 RMS 0.000042575 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.25D-05 DEPred=-8.73D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.41D-02 DXNew= 5.0454D-01 1.3225D-01 Trust test= 1.43D+00 RLast= 4.41D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00281 0.00308 0.01302 0.01548 0.01878 Eigenvalues --- 0.02784 0.02997 0.03624 0.04597 0.04733 Eigenvalues --- 0.05079 0.05745 0.05800 0.07871 0.08614 Eigenvalues --- 0.08643 0.09272 0.09281 0.09995 0.11783 Eigenvalues --- 0.12525 0.16000 0.16008 0.19540 0.20619 Eigenvalues --- 0.21843 0.27080 0.27261 0.28577 0.30462 Eigenvalues --- 0.31566 0.32468 0.32672 0.32848 0.32879 Eigenvalues --- 0.33011 0.33050 0.33064 0.34017 0.35495 Eigenvalues --- 0.36082 0.56120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.91266401D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81798 -0.81798 Iteration 1 RMS(Cart)= 0.00789704 RMS(Int)= 0.00003151 Iteration 2 RMS(Cart)= 0.00003820 RMS(Int)= 0.00001070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91214 -0.00013 0.00021 -0.00088 -0.00067 2.91147 R2 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R3 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R4 2.91066 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R5 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R6 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R7 2.91066 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R8 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R9 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R10 2.09923 0.00001 -0.00059 0.00033 -0.00026 2.09897 R11 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R12 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R13 2.09923 0.00001 -0.00059 0.00033 -0.00026 2.09897 R14 2.52830 -0.00020 0.00013 -0.00071 -0.00058 2.52772 R15 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R16 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 A1 1.89758 -0.00002 -0.00045 -0.00022 -0.00067 1.89691 A2 1.91460 0.00001 -0.00021 -0.00070 -0.00089 1.91371 A3 1.99984 -0.00002 0.00161 0.00062 0.00220 2.00204 A4 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A5 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A6 1.90242 0.00001 -0.00054 -0.00016 -0.00069 1.90173 A7 1.89758 -0.00002 -0.00045 -0.00022 -0.00067 1.89691 A8 1.91460 0.00001 -0.00021 -0.00070 -0.00089 1.91371 A9 1.99983 -0.00002 0.00161 0.00062 0.00220 2.00203 A10 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A11 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A12 1.90242 0.00001 -0.00054 -0.00016 -0.00069 1.90174 A13 1.94797 0.00005 0.00178 0.00101 0.00277 1.95074 A14 1.91428 -0.00001 -0.00025 -0.00063 -0.00087 1.91341 A15 1.91095 0.00000 -0.00051 0.00047 -0.00003 1.91092 A16 1.94035 -0.00002 -0.00048 -0.00092 -0.00139 1.93895 A17 1.89720 -0.00004 -0.00033 -0.00012 -0.00044 1.89676 A18 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A19 1.94800 0.00005 0.00179 0.00101 0.00277 1.95077 A20 1.91428 -0.00001 -0.00025 -0.00063 -0.00087 1.91340 A21 1.91095 0.00000 -0.00051 0.00047 -0.00003 1.91092 A22 1.94034 -0.00002 -0.00048 -0.00092 -0.00139 1.93895 A23 1.89719 -0.00004 -0.00033 -0.00012 -0.00044 1.89675 A24 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A25 2.08821 0.00001 0.00176 0.00073 0.00245 2.09067 A26 2.04148 0.00000 -0.00096 -0.00029 -0.00123 2.04025 A27 2.15349 -0.00001 -0.00080 -0.00044 -0.00123 2.15226 A28 2.08821 0.00001 0.00176 0.00073 0.00245 2.09066 A29 2.04149 0.00000 -0.00096 -0.00029 -0.00123 2.04026 A30 2.15349 -0.00001 -0.00080 -0.00044 -0.00123 2.15226 D1 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D2 -2.01458 0.00000 0.00075 0.00034 0.00108 -2.01350 D3 2.12253 0.00000 0.00046 0.00064 0.00109 2.12362 D4 2.01484 0.00000 -0.00075 -0.00033 -0.00107 2.01377 D5 0.00013 0.00000 0.00000 0.00000 0.00001 0.00013 D6 -2.14595 0.00000 -0.00029 0.00030 0.00001 -2.14593 D7 -2.12227 0.00000 -0.00046 -0.00063 -0.00108 -2.12335 D8 2.14620 0.00000 0.00029 -0.00029 -0.00001 2.14620 D9 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D10 0.69766 -0.00004 -0.00675 -0.00309 -0.00985 0.68781 D11 2.85598 -0.00004 -0.00632 -0.00402 -0.01034 2.84564 D12 -1.40373 -0.00003 -0.00715 -0.00391 -0.01106 -1.41479 D13 -1.42659 -0.00002 -0.00708 -0.00344 -0.01052 -1.43711 D14 0.73173 -0.00001 -0.00665 -0.00437 -0.01101 0.72071 D15 2.75521 0.00000 -0.00748 -0.00426 -0.01173 2.74347 D16 2.85028 -0.00004 -0.00629 -0.00369 -0.00999 2.84030 D17 -1.27458 -0.00003 -0.00586 -0.00461 -0.01048 -1.28506 D18 0.74889 -0.00002 -0.00669 -0.00450 -0.01119 0.73770 D19 -0.69784 0.00004 0.00675 0.00309 0.00984 -0.68800 D20 -2.85615 0.00004 0.00631 0.00401 0.01033 -2.84582 D21 1.40355 0.00003 0.00715 0.00390 0.01105 1.41460 D22 1.42640 0.00002 0.00708 0.00343 0.01052 1.43692 D23 -0.73191 0.00001 0.00665 0.00436 0.01101 -0.72090 D24 -2.75539 0.00000 0.00748 0.00425 0.01172 -2.74367 D25 -2.85047 0.00004 0.00629 0.00368 0.00998 -2.84049 D26 1.27441 0.00003 0.00586 0.00461 0.01047 1.28488 D27 -0.74908 0.00002 0.00669 0.00450 0.01119 -0.73789 D28 0.73728 -0.00004 -0.00707 -0.00323 -0.01031 0.72697 D29 -2.40384 -0.00007 -0.00531 -0.00911 -0.01442 -2.41827 D30 2.88077 -0.00002 -0.00647 -0.00398 -0.01046 2.87031 D31 -0.26035 -0.00006 -0.00471 -0.00987 -0.01458 -0.27493 D32 -1.37215 -0.00004 -0.00734 -0.00438 -0.01172 -1.38387 D33 1.76991 -0.00007 -0.00558 -0.01026 -0.01584 1.75407 D34 -0.73724 0.00004 0.00707 0.00323 0.01031 -0.72694 D35 2.40389 0.00007 0.00531 0.00911 0.01443 2.41832 D36 -2.88075 0.00002 0.00647 0.00398 0.01046 -2.87029 D37 0.26039 0.00006 0.00471 0.00987 0.01458 0.27497 D38 1.37219 0.00004 0.00735 0.00438 0.01172 1.38391 D39 -1.76986 0.00007 0.00558 0.01026 0.01584 -1.75402 D40 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D41 3.14111 0.00004 -0.00188 0.00628 0.00440 -3.13768 D42 -3.14109 -0.00004 0.00188 -0.00628 -0.00440 3.13770 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.029300 0.001800 NO RMS Displacement 0.007892 0.001200 NO Predicted change in Energy=-6.936570D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244716 -0.777055 -0.088997 2 6 0 1.253009 0.763607 -0.088814 3 1 0 1.509905 -1.133179 -1.103631 4 1 0 1.521877 1.117101 -1.103400 5 1 0 2.051314 1.130982 0.582120 6 1 0 2.038929 -1.153161 0.581957 7 6 0 -0.081992 1.414493 0.318578 8 6 0 -0.097264 -1.413644 0.318065 9 6 0 -1.264748 -0.661941 -0.250032 10 6 0 -1.257532 0.675652 -0.249781 11 1 0 -0.089123 2.474864 0.005309 12 1 0 -0.115826 -2.473751 0.004371 13 1 0 -2.084617 -1.252899 -0.642324 14 1 0 -2.070975 1.275571 -0.641848 15 1 0 -0.168004 1.421729 1.425945 16 1 0 -0.183402 -1.420397 1.425427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540685 0.000000 3 H 1.107534 2.166483 0.000000 4 H 2.166486 1.107534 2.250312 0.000000 5 H 2.177522 1.105626 2.874249 1.766770 0.000000 6 H 1.105626 2.177522 1.766769 2.874345 2.284176 7 C 2.594062 1.540081 3.323770 2.163991 2.168139 8 C 1.540083 2.594072 2.163995 3.323681 3.340843 9 C 2.517259 2.897806 2.940986 3.414455 3.860481 10 C 2.897836 2.517233 3.414621 2.940860 3.442070 11 H 3.516105 2.176827 4.099343 2.380772 2.592335 12 H 2.176825 3.516089 2.380715 4.099201 4.245514 13 H 3.408380 3.938580 3.625979 4.340079 4.928293 14 H 3.938619 3.408346 4.340279 3.625841 4.302589 15 H 3.020841 2.178738 3.967580 3.057136 2.392059 16 H 2.178736 3.020940 3.057109 3.967598 3.494947 6 7 8 9 10 6 H 0.000000 7 C 3.340737 0.000000 8 C 2.168135 2.828179 0.000000 9 C 3.442061 2.456381 1.500271 0.000000 10 C 3.860440 1.500271 2.456385 1.337612 0.000000 11 H 4.245432 1.105701 3.901074 3.359589 2.160420 12 H 2.592399 3.901066 1.105701 2.160417 3.359587 13 H 4.302609 3.471141 2.213088 1.084117 2.134822 14 H 4.928260 2.213091 3.471145 2.134824 1.084117 15 H 3.494700 1.110726 3.044953 2.890229 2.133485 16 H 2.391989 3.044996 1.110727 2.133478 2.890242 11 12 13 14 15 11 H 0.000000 12 H 4.948687 0.000000 13 H 4.277574 2.405168 0.000000 14 H 2.405172 4.277572 2.528506 0.000000 15 H 1.770176 4.147090 3.886486 2.813970 0.000000 16 H 4.147129 1.770175 2.813942 3.886489 2.842168 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 -0.770503 -1.213987 -0.175974 2 6 0 0.770182 -1.214165 -0.176049 3 1 0 -1.125388 -1.413224 -1.206018 4 1 0 1.124925 -1.413341 -1.206154 5 1 0 1.141860 -2.053233 0.440578 6 1 0 -1.142316 -2.052886 0.440802 7 6 0 1.414097 0.094310 0.319042 8 6 0 -1.414082 0.094698 0.319006 9 6 0 -0.668625 1.301204 -0.170331 10 6 0 0.668987 1.301027 -0.170305 11 1 0 2.474365 0.127766 0.007135 12 1 0 -2.474322 0.128429 0.007031 13 1 0 -1.263953 2.142146 -0.507541 14 1 0 1.264553 2.141810 -0.507490 15 1 0 1.421056 0.106785 1.429676 16 1 0 -1.421112 0.107226 1.429640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100459 4.6013652 2.5814623 Standard basis: VSTO-6G (5D, 7F) 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 146.4775679045 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000316 0.000000 0.000003 Ang= 0.04 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) = -0.177978100459E-02 A.U. after 9 cycles NFock= 8 Conv=0.81D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054590 -0.000017129 0.000005651 2 6 -0.000054363 0.000017659 0.000005508 3 1 -0.000003756 -0.000033153 -0.000047496 4 1 -0.000003482 0.000033211 -0.000047474 5 1 0.000053733 0.000024412 0.000041373 6 1 0.000053365 -0.000024930 0.000041334 7 6 0.000088513 -0.000155096 -0.000018232 8 6 0.000090218 0.000154092 -0.000018137 9 6 0.000029543 0.000033278 0.000037246 10 6 0.000029243 -0.000033549 0.000037269 11 1 0.000030033 0.000153142 -0.000080516 12 1 0.000028371 -0.000153435 -0.000080618 13 1 -0.000093734 -0.000068711 -0.000041165 14 1 -0.000093025 0.000069717 -0.000041183 15 1 -0.000050009 0.000002874 0.000103230 16 1 -0.000050059 -0.000002382 0.000103210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155096 RMS 0.000066663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169503 RMS 0.000041957 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.52D-06 DEPred=-6.94D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 5.0454D-01 1.9460D-01 Trust test= 1.08D+00 RLast= 6.49D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00264 0.00280 0.01299 0.01550 0.01876 Eigenvalues --- 0.02781 0.02967 0.03610 0.04612 0.04730 Eigenvalues --- 0.05079 0.05721 0.05792 0.07896 0.08635 Eigenvalues --- 0.08678 0.09294 0.09305 0.10029 0.11803 Eigenvalues --- 0.12649 0.16000 0.16008 0.19594 0.20659 Eigenvalues --- 0.21824 0.27094 0.27301 0.28578 0.30489 Eigenvalues --- 0.32019 0.32468 0.32680 0.32848 0.32889 Eigenvalues --- 0.33011 0.33047 0.33064 0.34502 0.35495 Eigenvalues --- 0.37244 0.56191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.95538988D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06479 -0.00649 -0.05831 Iteration 1 RMS(Cart)= 0.00132422 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91147 0.00006 -0.00003 0.00017 0.00014 2.91161 R2 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R3 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R4 2.91033 -0.00001 -0.00004 -0.00006 -0.00010 2.91024 R5 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R6 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R7 2.91033 -0.00001 -0.00004 -0.00006 -0.00010 2.91024 R8 2.83510 0.00006 -0.00007 0.00021 0.00013 2.83523 R9 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R10 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R11 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R12 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R13 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R14 2.52772 0.00005 -0.00003 0.00011 0.00008 2.52780 R15 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R16 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 A1 1.89691 0.00002 -0.00008 0.00005 -0.00003 1.89688 A2 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A3 2.00204 0.00000 0.00026 0.00011 0.00036 2.00240 A4 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A5 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89400 A6 1.90173 0.00001 -0.00008 0.00005 -0.00003 1.90170 A7 1.89691 0.00002 -0.00008 0.00005 -0.00002 1.89689 A8 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A9 2.00203 0.00000 0.00026 0.00011 0.00036 2.00239 A10 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A11 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89399 A12 1.90174 0.00001 -0.00008 0.00005 -0.00003 1.90171 A13 1.95074 0.00002 0.00031 0.00020 0.00050 1.95124 A14 1.91341 -0.00004 -0.00007 -0.00047 -0.00055 1.91286 A15 1.91092 0.00003 -0.00004 0.00042 0.00038 1.91130 A16 1.93895 0.00001 -0.00012 -0.00007 -0.00019 1.93876 A17 1.89676 -0.00003 -0.00005 -0.00021 -0.00026 1.89650 A18 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A19 1.95077 0.00002 0.00031 0.00020 0.00051 1.95127 A20 1.91340 -0.00004 -0.00007 -0.00047 -0.00055 1.91286 A21 1.91092 0.00003 -0.00004 0.00042 0.00038 1.91129 A22 1.93895 0.00001 -0.00012 -0.00007 -0.00019 1.93875 A23 1.89675 -0.00003 -0.00005 -0.00021 -0.00026 1.89649 A24 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A25 2.09067 -0.00002 0.00028 0.00008 0.00036 2.09103 A26 2.04025 0.00001 -0.00015 -0.00005 -0.00020 2.04006 A27 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A28 2.09066 -0.00002 0.00028 0.00008 0.00036 2.09102 A29 2.04026 0.00001 -0.00015 -0.00005 -0.00020 2.04006 A30 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 D1 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D2 -2.01350 -0.00001 0.00012 -0.00005 0.00008 -2.01342 D3 2.12362 -0.00001 0.00010 -0.00024 -0.00013 2.12349 D4 2.01377 0.00001 -0.00012 0.00006 -0.00007 2.01370 D5 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D6 -2.14593 0.00000 -0.00002 -0.00019 -0.00021 -2.14614 D7 -2.12335 0.00001 -0.00010 0.00025 0.00014 -2.12321 D8 2.14620 0.00000 0.00002 0.00019 0.00021 2.14641 D9 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D10 0.68781 0.00000 -0.00112 -0.00051 -0.00163 0.68618 D11 2.84564 0.00000 -0.00112 -0.00080 -0.00192 2.84372 D12 -1.41479 0.00001 -0.00123 -0.00066 -0.00189 -1.41667 D13 -1.43711 0.00000 -0.00119 -0.00045 -0.00163 -1.43875 D14 0.72071 -0.00001 -0.00119 -0.00074 -0.00192 0.71879 D15 2.74347 0.00000 -0.00129 -0.00059 -0.00189 2.74159 D16 2.84030 0.00000 -0.00110 -0.00033 -0.00142 2.83888 D17 -1.28506 0.00000 -0.00110 -0.00062 -0.00171 -1.28677 D18 0.73770 0.00001 -0.00120 -0.00047 -0.00168 0.73602 D19 -0.68800 0.00000 0.00112 0.00050 0.00162 -0.68638 D20 -2.84582 0.00000 0.00112 0.00079 0.00191 -2.84391 D21 1.41460 -0.00001 0.00123 0.00065 0.00188 1.41647 D22 1.43692 0.00000 0.00119 0.00044 0.00163 1.43854 D23 -0.72090 0.00001 0.00119 0.00073 0.00192 -0.71898 D24 -2.74367 0.00000 0.00129 0.00059 0.00188 -2.74179 D25 -2.84049 0.00000 0.00110 0.00032 0.00142 -2.83907 D26 1.28488 0.00000 0.00110 0.00061 0.00171 1.28659 D27 -0.73789 -0.00001 0.00120 0.00047 0.00167 -0.73622 D28 0.72697 0.00000 -0.00117 -0.00055 -0.00173 0.72525 D29 -2.41827 0.00001 -0.00131 -0.00038 -0.00169 -2.41996 D30 2.87031 -0.00003 -0.00114 -0.00107 -0.00221 2.86810 D31 -0.27493 -0.00002 -0.00128 -0.00090 -0.00218 -0.27711 D32 -1.38387 -0.00003 -0.00128 -0.00106 -0.00235 -1.38622 D33 1.75407 -0.00002 -0.00142 -0.00089 -0.00231 1.75176 D34 -0.72694 0.00000 0.00117 0.00055 0.00173 -0.72521 D35 2.41832 -0.00001 0.00131 0.00038 0.00169 2.42001 D36 -2.87029 0.00003 0.00114 0.00107 0.00221 -2.86807 D37 0.27497 0.00002 0.00128 0.00090 0.00218 0.27715 D38 1.38391 0.00003 0.00128 0.00106 0.00235 1.38626 D39 -1.75402 0.00002 0.00142 0.00089 0.00231 -1.75170 D40 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D41 -3.13768 -0.00001 0.00015 -0.00019 -0.00004 -3.13772 D42 3.13770 0.00001 -0.00015 0.00019 0.00004 3.13774 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005353 0.001800 NO RMS Displacement 0.001324 0.001200 NO Predicted change in Energy=-4.265532D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244875 -0.777094 -0.088586 2 6 0 1.253168 0.763643 -0.088405 3 1 0 1.510688 -1.133223 -1.103144 4 1 0 1.522655 1.117133 -1.102919 5 1 0 2.051218 1.131038 0.583020 6 1 0 2.038830 -1.153213 0.582864 7 6 0 -0.081860 1.415017 0.317931 8 6 0 -0.097138 -1.414169 0.317416 9 6 0 -1.265057 -0.661961 -0.249302 10 6 0 -1.257840 0.675675 -0.249050 11 1 0 -0.088631 2.475013 0.002480 12 1 0 -0.115336 -2.473904 0.001539 13 1 0 -2.085574 -1.252874 -0.640837 14 1 0 -2.071932 1.275557 -0.640359 15 1 0 -0.168186 1.424355 1.425410 16 1 0 -0.183614 -1.423024 1.424889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540759 0.000000 3 H 1.107617 2.166591 0.000000 4 H 2.166594 1.107617 2.250388 0.000000 5 H 2.177661 1.105746 2.874404 1.766907 0.000000 6 H 1.105746 2.177661 1.766906 2.874504 2.284285 7 C 2.594384 1.540030 3.324032 2.163796 2.168164 8 C 1.540032 2.594395 2.163799 3.323939 3.341266 9 C 2.517705 2.898222 2.942090 3.415431 3.860735 10 C 2.898253 2.517679 3.415603 2.941960 3.442319 11 H 3.516067 2.176573 4.098731 2.379493 2.592730 12 H 2.176571 3.516050 2.379434 4.098584 4.245902 13 H 3.409286 3.939380 3.627829 4.341632 4.928885 14 H 3.939421 3.409252 4.341838 3.627687 4.303244 15 H 3.022466 2.179088 3.969057 3.057086 2.391947 16 H 2.179085 3.022568 3.057057 3.969076 3.496634 6 7 8 9 10 6 H 0.000000 7 C 3.341155 0.000000 8 C 2.168160 2.829227 0.000000 9 C 3.442310 2.456734 1.500341 0.000000 10 C 3.860693 1.500341 2.456739 1.337656 0.000000 11 H 4.245817 1.105960 3.901922 3.359758 2.160540 12 H 2.592797 3.901914 1.105960 2.160537 3.359757 13 H 4.303264 3.471562 2.213175 1.084309 2.134934 14 H 4.928850 2.213178 3.471566 2.134935 1.084309 15 H 3.496378 1.110878 3.047937 2.891453 2.133468 16 H 2.391874 3.047981 1.110879 2.133460 2.891466 11 12 13 14 15 11 H 0.000000 12 H 4.948990 0.000000 13 H 4.277707 2.405285 0.000000 14 H 2.405290 4.277705 2.528467 0.000000 15 H 1.770576 4.150498 3.887584 2.813146 0.000000 16 H 4.150538 1.770575 2.813116 3.887587 2.847421 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 -0.770543 -1.214194 -0.175503 2 6 0 0.770217 -1.214375 -0.175580 3 1 0 -1.125430 -1.414209 -1.205485 4 1 0 1.124958 -1.414325 -1.205626 5 1 0 1.141912 -2.053132 0.441674 6 1 0 -1.142372 -2.052778 0.441906 7 6 0 1.414621 0.094270 0.318266 8 6 0 -1.414606 0.094665 0.318229 9 6 0 -0.668644 1.301442 -0.169880 10 6 0 0.669012 1.301262 -0.169853 11 1 0 2.474517 0.127462 0.004154 12 1 0 -2.474473 0.128135 0.004046 13 1 0 -1.263929 2.142933 -0.506413 14 1 0 1.264538 2.142592 -0.506361 15 1 0 1.423682 0.107225 1.429032 16 1 0 -1.423740 0.107674 1.428994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088539 4.6008562 2.5802374 Standard basis: VSTO-6G (5D, 7F) 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 146.4656826284 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000000 0.000001 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) = -0.178023362787E-02 A.U. after 9 cycles NFock= 8 Conv=0.21D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037593 0.000025154 0.000008049 2 6 -0.000037820 -0.000024786 0.000007925 3 1 0.000002403 -0.000003569 -0.000015753 4 1 0.000002384 0.000003541 -0.000015757 5 1 0.000008987 -0.000004338 0.000006926 6 1 0.000008977 0.000004259 0.000006948 7 6 0.000016778 -0.000095092 -0.000000632 8 6 0.000017855 0.000094922 -0.000000642 9 6 0.000050704 0.000060395 0.000013144 10 6 0.000050103 -0.000060916 0.000013098 11 1 0.000002703 0.000051246 -0.000024129 12 1 0.000002148 -0.000051257 -0.000024191 13 1 -0.000024854 -0.000016902 -0.000001870 14 1 -0.000024691 0.000017152 -0.000001888 15 1 -0.000019065 -0.000004837 0.000014389 16 1 -0.000019019 0.000005028 0.000014381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095092 RMS 0.000030930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067604 RMS 0.000016152 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.53D-07 DEPred=-4.27D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00265 0.00280 0.01299 0.01551 0.01876 Eigenvalues --- 0.02780 0.03035 0.03608 0.04597 0.04730 Eigenvalues --- 0.05076 0.05681 0.05790 0.07900 0.08639 Eigenvalues --- 0.08742 0.09219 0.09309 0.09873 0.11806 Eigenvalues --- 0.12417 0.16000 0.16004 0.19602 0.20666 Eigenvalues --- 0.21654 0.27097 0.27427 0.28299 0.30493 Eigenvalues --- 0.31273 0.32468 0.32762 0.32848 0.32944 Eigenvalues --- 0.32970 0.33011 0.33064 0.34537 0.35495 Eigenvalues --- 0.35961 0.58157 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.31889195D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14572 -0.08978 -0.14308 0.08713 Iteration 1 RMS(Cart)= 0.00016652 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91161 -0.00005 -0.00004 -0.00012 -0.00016 2.91145 R2 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R3 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R4 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R5 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R6 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R7 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R8 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R9 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R10 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R11 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R12 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R13 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R14 2.52780 -0.00007 -0.00003 -0.00008 -0.00011 2.52769 R15 2.04905 0.00003 0.00008 0.00004 0.00012 2.04917 R16 2.04905 0.00003 0.00008 0.00004 0.00012 2.04916 A1 1.89688 0.00000 0.00001 0.00000 0.00000 1.89689 A2 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A3 2.00240 -0.00001 0.00000 0.00000 0.00001 2.00241 A4 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A5 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A6 1.90170 0.00001 0.00002 0.00002 0.00004 1.90174 A7 1.89689 0.00000 0.00001 0.00000 0.00000 1.89689 A8 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A9 2.00239 -0.00001 0.00000 0.00000 0.00001 2.00240 A10 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A11 1.89399 0.00000 -0.00001 0.00000 -0.00002 1.89398 A12 1.90171 0.00001 0.00002 0.00002 0.00004 1.90175 A13 1.95124 0.00001 0.00004 0.00004 0.00008 1.95132 A14 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A15 1.91130 0.00001 0.00011 0.00008 0.00018 1.91148 A16 1.93876 0.00000 -0.00005 0.00000 -0.00005 1.93871 A17 1.89650 -0.00001 -0.00003 -0.00014 -0.00017 1.89634 A18 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 A19 1.95127 0.00001 0.00004 0.00004 0.00008 1.95135 A20 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A21 1.91129 0.00001 0.00011 0.00007 0.00018 1.91148 A22 1.93875 0.00000 -0.00005 0.00000 -0.00005 1.93870 A23 1.89649 -0.00001 -0.00003 -0.00014 -0.00017 1.89632 A24 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 A25 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A26 2.04006 0.00000 0.00000 -0.00002 -0.00002 2.04004 A27 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15211 A28 2.09102 0.00000 0.00000 0.00000 0.00000 2.09102 A29 2.04006 0.00000 0.00000 -0.00002 -0.00002 2.04004 A30 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15211 D1 0.00014 0.00000 0.00000 0.00000 0.00001 0.00015 D2 -2.01342 0.00000 -0.00001 0.00001 0.00000 -2.01342 D3 2.12349 0.00000 -0.00001 0.00000 -0.00001 2.12348 D4 2.01370 0.00000 0.00001 0.00000 0.00001 2.01371 D5 0.00014 0.00000 0.00000 0.00000 0.00001 0.00014 D6 -2.14614 0.00000 0.00000 -0.00001 0.00000 -2.14614 D7 -2.12321 0.00000 0.00001 0.00001 0.00002 -2.12319 D8 2.14641 0.00000 0.00000 0.00002 0.00002 2.14643 D9 0.00014 0.00000 0.00000 0.00000 0.00001 0.00014 D10 0.68618 0.00001 -0.00007 -0.00005 -0.00012 0.68606 D11 2.84372 0.00000 -0.00019 -0.00003 -0.00021 2.84350 D12 -1.41667 0.00001 -0.00013 0.00005 -0.00008 -1.41676 D13 -1.43875 0.00000 -0.00007 -0.00005 -0.00012 -1.43886 D14 0.71879 0.00000 -0.00019 -0.00003 -0.00021 0.71858 D15 2.74159 0.00001 -0.00013 0.00005 -0.00008 2.74150 D16 2.83888 0.00000 -0.00010 -0.00007 -0.00016 2.83871 D17 -1.28677 -0.00001 -0.00021 -0.00005 -0.00026 -1.28703 D18 0.73602 0.00000 -0.00016 0.00003 -0.00013 0.73589 D19 -0.68638 -0.00001 0.00007 0.00004 0.00011 -0.68627 D20 -2.84391 0.00000 0.00018 0.00002 0.00021 -2.84370 D21 1.41647 -0.00001 0.00013 -0.00005 0.00008 1.41655 D22 1.43854 0.00000 0.00007 0.00004 0.00011 1.43865 D23 -0.71898 0.00000 0.00019 0.00002 0.00021 -0.71878 D24 -2.74179 -0.00001 0.00013 -0.00006 0.00008 -2.74171 D25 -2.83907 0.00000 0.00009 0.00006 0.00015 -2.83892 D26 1.28659 0.00001 0.00021 0.00004 0.00025 1.28684 D27 -0.73622 0.00000 0.00016 -0.00003 0.00012 -0.73610 D28 0.72525 0.00001 -0.00008 -0.00005 -0.00013 0.72512 D29 -2.41996 0.00000 -0.00049 0.00013 -0.00035 -2.42032 D30 2.86810 0.00000 -0.00022 -0.00004 -0.00026 2.86784 D31 -0.27711 0.00000 -0.00063 0.00014 -0.00049 -0.27760 D32 -1.38622 0.00000 -0.00022 -0.00008 -0.00030 -1.38652 D33 1.75176 -0.00001 -0.00063 0.00011 -0.00052 1.75123 D34 -0.72521 -0.00001 0.00008 0.00005 0.00013 -0.72508 D35 2.42001 0.00000 0.00049 -0.00013 0.00036 2.42037 D36 -2.86807 0.00000 0.00022 0.00004 0.00026 -2.86781 D37 0.27715 0.00000 0.00063 -0.00014 0.00049 0.27764 D38 1.38626 0.00000 0.00022 0.00008 0.00030 1.38656 D39 -1.75170 0.00001 0.00063 -0.00010 0.00053 -1.75118 D40 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D41 -3.13772 0.00001 0.00044 -0.00020 0.00024 -3.13747 D42 3.13774 -0.00001 -0.00044 0.00020 -0.00024 3.13749 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000691 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-4.670337D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5408 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1076 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1057 -DE/DX = 0.0 ! ! R4 R(1,8) 1.54 -DE/DX = 0.0 ! ! R5 R(2,4) 1.1076 -DE/DX = 0.0 ! ! R6 R(2,5) 1.1057 -DE/DX = 0.0 ! ! R7 R(2,7) 1.54 -DE/DX = 0.0 ! ! R8 R(7,10) 1.5003 -DE/DX = 0.0 ! ! R9 R(7,11) 1.106 -DE/DX = 0.0001 ! ! R10 R(7,15) 1.1109 -DE/DX = 0.0 ! ! R11 R(8,9) 1.5003 -DE/DX = 0.0 ! ! R12 R(8,12) 1.106 -DE/DX = 0.0001 ! ! R13 R(8,16) 1.1109 -DE/DX = 0.0 ! ! R14 R(9,10) 1.3377 -DE/DX = -0.0001 ! ! R15 R(9,13) 1.0843 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0843 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6834 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.6461 -DE/DX = 0.0 ! ! A3 A(2,1,8) 114.7292 -DE/DX = 0.0 ! ! A4 A(3,1,6) 105.9342 -DE/DX = 0.0 ! ! A5 A(3,1,8) 108.518 -DE/DX = 0.0 ! ! A6 A(6,1,8) 108.9597 -DE/DX = 0.0 ! ! A7 A(1,2,4) 108.6836 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.6461 -DE/DX = 0.0 ! ! A9 A(1,2,7) 114.7286 -DE/DX = 0.0 ! ! A10 A(4,2,5) 105.9343 -DE/DX = 0.0 ! ! A11 A(4,2,7) 108.5179 -DE/DX = 0.0 ! ! A12 A(5,2,7) 108.9601 -DE/DX = 0.0 ! ! A13 A(2,7,10) 111.798 -DE/DX = 0.0 ! ! A14 A(2,7,11) 109.5989 -DE/DX = 0.0 ! ! A15 A(2,7,15) 109.5095 -DE/DX = 0.0 ! ! A16 A(10,7,11) 111.0827 -DE/DX = 0.0 ! ! A17 A(10,7,15) 108.6616 -DE/DX = 0.0 ! ! A18 A(11,7,15) 106.011 -DE/DX = 0.0 ! ! A19 A(1,8,9) 111.7996 -DE/DX = 0.0 ! ! A20 A(1,8,12) 109.5986 -DE/DX = 0.0 ! ! A21 A(1,8,16) 109.5091 -DE/DX = 0.0 ! ! A22 A(9,8,12) 111.0824 -DE/DX = 0.0 ! ! A23 A(9,8,16) 108.6609 -DE/DX = 0.0 ! ! A24 A(12,8,16) 106.0108 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.8071 -DE/DX = 0.0 ! ! A26 A(8,9,13) 116.8866 -DE/DX = 0.0 ! ! A27 A(10,9,13) 123.306 -DE/DX = 0.0 ! ! A28 A(7,10,9) 119.8066 -DE/DX = 0.0 ! ! A29 A(7,10,14) 116.8869 -DE/DX = 0.0 ! ! A30 A(9,10,14) 123.3061 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0083 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -115.3605 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) 121.667 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 115.3767 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) 0.008 -DE/DX = 0.0 ! ! D6 D(6,1,2,7) -122.9646 -DE/DX = 0.0 ! ! D7 D(8,1,2,4) -121.6509 -DE/DX = 0.0 ! ! D8 D(8,1,2,5) 122.9803 -DE/DX = 0.0 ! ! D9 D(8,1,2,7) 0.0078 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 39.3152 -DE/DX = 0.0 ! ! D11 D(2,1,8,12) 162.933 -DE/DX = 0.0 ! ! D12 D(2,1,8,16) -81.1694 -DE/DX = 0.0 ! ! D13 D(3,1,8,9) -82.4341 -DE/DX = 0.0 ! ! D14 D(3,1,8,12) 41.1837 -DE/DX = 0.0 ! ! D15 D(3,1,8,16) 157.0813 -DE/DX = 0.0 ! ! D16 D(6,1,8,9) 162.6556 -DE/DX = 0.0 ! ! D17 D(6,1,8,12) -73.7266 -DE/DX = 0.0 ! ! D18 D(6,1,8,16) 42.171 -DE/DX = 0.0 ! ! D19 D(1,2,7,10) -39.3266 -DE/DX = 0.0 ! ! D20 D(1,2,7,11) -162.9438 -DE/DX = 0.0 ! ! D21 D(1,2,7,15) 81.158 -DE/DX = 0.0 ! ! D22 D(4,2,7,10) 82.4225 -DE/DX = 0.0 ! ! D23 D(4,2,7,11) -41.1947 -DE/DX = 0.0 ! ! D24 D(4,2,7,15) -157.0929 -DE/DX = 0.0 ! ! D25 D(5,2,7,10) -162.6669 -DE/DX = 0.0 ! ! D26 D(5,2,7,11) 73.7159 -DE/DX = 0.0 ! ! D27 D(5,2,7,15) -42.1823 -DE/DX = 0.0 ! ! D28 D(2,7,10,9) 41.5535 -DE/DX = 0.0 ! ! D29 D(2,7,10,14) -138.6536 -DE/DX = 0.0 ! ! D30 D(11,7,10,9) 164.33 -DE/DX = 0.0 ! ! D31 D(11,7,10,14) -15.8772 -DE/DX = 0.0 ! ! D32 D(15,7,10,9) -79.4246 -DE/DX = 0.0 ! ! D33 D(15,7,10,14) 100.3683 -DE/DX = 0.0 ! ! D34 D(1,8,9,10) -41.5514 -DE/DX = 0.0 ! ! D35 D(1,8,9,13) 138.6566 -DE/DX = 0.0 ! ! D36 D(12,8,9,10) -164.3285 -DE/DX = 0.0 ! ! D37 D(12,8,9,13) 15.8795 -DE/DX = 0.0 ! ! D38 D(16,8,9,10) 79.4268 -DE/DX = 0.0 ! ! D39 D(16,8,9,13) -100.3651 -DE/DX = 0.0 ! ! D40 D(8,9,10,7) 0.001 -DE/DX = 0.0 ! ! D41 D(8,9,10,14) -179.7779 -DE/DX = 0.0 ! ! D42 D(13,9,10,7) 179.779 -DE/DX = 0.0 ! ! D43 D(13,9,10,14) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244875 -0.777094 -0.088586 2 6 0 1.253168 0.763643 -0.088405 3 1 0 1.510688 -1.133223 -1.103144 4 1 0 1.522655 1.117133 -1.102919 5 1 0 2.051218 1.131038 0.583020 6 1 0 2.038830 -1.153213 0.582864 7 6 0 -0.081860 1.415017 0.317931 8 6 0 -0.097138 -1.414169 0.317416 9 6 0 -1.265057 -0.661961 -0.249302 10 6 0 -1.257840 0.675675 -0.249050 11 1 0 -0.088631 2.475013 0.002480 12 1 0 -0.115336 -2.473904 0.001539 13 1 0 -2.085574 -1.252874 -0.640837 14 1 0 -2.071932 1.275557 -0.640359 15 1 0 -0.168186 1.424355 1.425410 16 1 0 -0.183614 -1.423024 1.424889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540759 0.000000 3 H 1.107617 2.166591 0.000000 4 H 2.166594 1.107617 2.250388 0.000000 5 H 2.177661 1.105746 2.874404 1.766907 0.000000 6 H 1.105746 2.177661 1.766906 2.874504 2.284285 7 C 2.594384 1.540030 3.324032 2.163796 2.168164 8 C 1.540032 2.594395 2.163799 3.323939 3.341266 9 C 2.517705 2.898222 2.942090 3.415431 3.860735 10 C 2.898253 2.517679 3.415603 2.941960 3.442319 11 H 3.516067 2.176573 4.098731 2.379493 2.592730 12 H 2.176571 3.516050 2.379434 4.098584 4.245902 13 H 3.409286 3.939380 3.627829 4.341632 4.928885 14 H 3.939421 3.409252 4.341838 3.627687 4.303244 15 H 3.022466 2.179088 3.969057 3.057086 2.391947 16 H 2.179085 3.022568 3.057057 3.969076 3.496634 6 7 8 9 10 6 H 0.000000 7 C 3.341155 0.000000 8 C 2.168160 2.829227 0.000000 9 C 3.442310 2.456734 1.500341 0.000000 10 C 3.860693 1.500341 2.456739 1.337656 0.000000 11 H 4.245817 1.105960 3.901922 3.359758 2.160540 12 H 2.592797 3.901914 1.105960 2.160537 3.359757 13 H 4.303264 3.471562 2.213175 1.084309 2.134934 14 H 4.928850 2.213178 3.471566 2.134935 1.084309 15 H 3.496378 1.110878 3.047937 2.891453 2.133468 16 H 2.391874 3.047981 1.110879 2.133460 2.891466 11 12 13 14 15 11 H 0.000000 12 H 4.948990 0.000000 13 H 4.277707 2.405285 0.000000 14 H 2.405290 4.277705 2.528467 0.000000 15 H 1.770576 4.150498 3.887584 2.813146 0.000000 16 H 4.150538 1.770575 2.813116 3.887587 2.847421 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 -0.770543 -1.214194 -0.175503 2 6 0 0.770217 -1.214375 -0.175580 3 1 0 -1.125430 -1.414209 -1.205485 4 1 0 1.124958 -1.414325 -1.205626 5 1 0 1.141912 -2.053132 0.441674 6 1 0 -1.142372 -2.052778 0.441906 7 6 0 1.414621 0.094270 0.318266 8 6 0 -1.414606 0.094665 0.318229 9 6 0 -0.668644 1.301442 -0.169880 10 6 0 0.669012 1.301262 -0.169853 11 1 0 2.474517 0.127462 0.004154 12 1 0 -2.474473 0.128135 0.004046 13 1 0 -1.263929 2.142933 -0.506413 14 1 0 1.264538 2.142592 -0.506361 15 1 0 1.423682 0.107225 1.429032 16 1 0 -1.423740 0.107674 1.428994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088539 4.6008562 2.5802374 ********************************************************************** 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 -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 1 1 C 1S 0.35636 0.24378 -0.38380 -0.19727 0.34951 2 1PX 0.04848 -0.14707 -0.07131 -0.14547 -0.18698 3 1PY 0.07674 0.07747 0.06884 0.15986 -0.06296 4 1PZ 0.02013 0.02737 0.00588 0.09191 -0.00552 5 2 C 1S 0.35636 -0.24374 -0.38382 -0.19728 -0.34951 6 1PX -0.04846 -0.14710 0.07131 0.14551 -0.18697 7 1PY 0.07675 -0.07744 0.06881 0.15982 0.06299 8 1PZ 0.02014 -0.02738 0.00587 0.09191 0.00555 9 3 H 1S 0.14209 0.11449 -0.17206 -0.12809 0.20122 10 4 H 1S 0.14210 -0.11447 -0.17206 -0.12809 -0.20122 11 5 H 1S 0.13565 -0.11427 -0.18867 -0.10175 -0.22130 12 6 H 1S 0.13565 0.11429 -0.18866 -0.10174 0.22130 13 7 C 1S 0.35647 -0.46430 0.01531 0.36647 0.07362 14 1PX -0.09267 -0.02195 -0.02415 0.11416 0.00741 15 1PY -0.00580 0.00879 0.18618 0.01410 0.27943 16 1PZ -0.03727 0.02468 -0.00129 0.08373 0.01301 17 8 C 1S 0.35646 0.46431 0.01537 0.36646 -0.07363 18 1PX 0.09267 -0.02195 0.02420 -0.11416 0.00734 19 1PY -0.00583 -0.00881 0.18617 0.01413 -0.27944 20 1PZ -0.03727 -0.02467 -0.00130 0.08373 -0.01299 21 9 C 1S 0.35188 0.19877 0.43325 -0.20259 -0.28110 22 1PX 0.07193 -0.15577 0.13511 -0.20385 0.20605 23 1PY -0.09513 -0.07840 0.05038 -0.16641 -0.01372 24 1PZ 0.02966 0.02936 0.00072 0.09573 -0.01262 25 10 C 1S 0.35188 -0.19882 0.43323 -0.20258 0.28111 26 1PX -0.07195 -0.15573 -0.13512 0.20380 0.20604 27 1PY -0.09512 0.07844 0.05043 -0.16647 0.01367 28 1PZ 0.02966 -0.02936 0.00071 0.09574 0.01262 29 11 H 1S 0.12784 -0.22542 -0.00168 0.21369 0.04001 30 12 H 1S 0.12784 0.22542 -0.00166 0.21368 -0.04001 31 13 H 1S 0.10934 0.10021 0.18335 -0.11820 -0.20147 32 14 H 1S 0.10934 -0.10023 0.18333 -0.11820 0.20148 33 15 H 1S 0.14654 -0.19401 0.00659 0.21340 0.04099 34 16 H 1S 0.14654 0.19402 0.00661 0.21340 -0.04099 6 7 8 9 10 O O O O O Eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 1 1 C 1S -0.18457 -0.00169 0.00423 -0.00726 -0.05839 2 1PX 0.07744 -0.16899 0.01287 0.28523 0.00061 3 1PY 0.10952 -0.16954 -0.20868 -0.24025 0.13719 4 1PZ 0.11174 -0.10108 0.38366 -0.16282 -0.22345 5 2 C 1S 0.18457 -0.00173 0.00429 -0.00725 0.05838 6 1PX 0.07747 0.16892 -0.01286 -0.28531 0.00064 7 1PY -0.10950 -0.16955 -0.20872 -0.24020 -0.13720 8 1PZ -0.11188 -0.10106 0.38361 -0.16276 0.22343 9 3 H 1S -0.18231 0.12097 -0.21743 0.07190 0.10557 10 4 H 1S 0.18240 0.12091 -0.21739 0.07187 -0.10557 11 5 H 1S 0.11730 0.08625 0.25483 -0.00689 0.20354 12 6 H 1S -0.11734 0.08625 0.25481 -0.00695 -0.20355 13 7 C 1S -0.21254 0.02343 -0.01948 -0.01641 -0.03687 14 1PX -0.12820 0.33690 0.01079 -0.03939 -0.25710 15 1PY 0.06620 0.00957 -0.06073 0.39729 0.00594 16 1PZ -0.22490 -0.06063 0.30971 0.14633 0.37337 17 8 C 1S 0.21255 0.02338 -0.01943 -0.01640 0.03688 18 1PX -0.12831 -0.33686 -0.01084 0.03946 -0.25713 19 1PY -0.06614 0.00967 -0.06070 0.39728 -0.00598 20 1PZ 0.22480 -0.06070 0.30980 0.14623 -0.37335 21 9 C 1S -0.26386 0.02199 0.01144 0.01728 -0.08312 22 1PX 0.17541 -0.23102 0.07577 -0.28008 0.03441 23 1PY -0.11922 0.29529 0.19250 -0.08327 -0.07499 24 1PZ 0.07904 -0.13943 0.07343 0.21880 -0.04504 25 10 C 1S 0.26386 0.02193 0.01150 0.01731 0.08312 26 1PX 0.17552 0.23107 -0.07568 0.28006 0.03427 27 1PY 0.11919 0.29520 0.19256 -0.08332 0.07501 28 1PZ -0.07908 -0.13940 0.07340 0.21881 0.04503 29 11 H 1S -0.13698 0.23885 -0.06266 -0.05721 -0.28493 30 12 H 1S 0.13705 0.23882 -0.06264 -0.05716 0.28496 31 13 H 1S -0.27117 0.27296 0.06105 0.02865 -0.09397 32 14 H 1S 0.27121 0.27290 0.06112 0.02868 0.09393 33 15 H 1S -0.24226 -0.02474 0.20187 0.10223 0.25023 34 16 H 1S 0.24220 -0.02479 0.20196 0.10218 -0.25020 11 12 13 14 15 O O O O O Eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 1 1 C 1S 0.07631 0.04095 0.02846 -0.00109 -0.01845 2 1PX 0.29989 0.00488 0.10523 0.02841 -0.44146 3 1PY 0.24697 0.27684 0.20707 -0.24335 0.03265 4 1PZ 0.19553 -0.04924 -0.25162 -0.34973 -0.02821 5 2 C 1S 0.07632 -0.04094 0.02847 0.00110 -0.01845 6 1PX -0.29981 0.00479 -0.10521 0.02818 0.44149 7 1PY 0.24703 -0.27680 0.20712 0.24332 0.03269 8 1PZ 0.19558 0.04922 -0.25166 0.34974 -0.02799 9 3 H 1S -0.20169 0.01624 0.14493 0.29549 0.12451 10 4 H 1S -0.20168 -0.01626 0.14498 -0.29555 0.12430 11 5 H 1S -0.09556 0.16303 -0.24677 0.01671 0.08099 12 6 H 1S -0.09556 -0.16306 -0.24674 -0.01682 0.08095 13 7 C 1S 0.01328 -0.09728 0.00589 0.02358 -0.00278 14 1PX -0.13174 0.43202 -0.00084 -0.02626 -0.32957 15 1PY -0.06224 -0.00550 -0.17507 -0.34462 -0.03027 16 1PZ -0.11132 0.13578 0.31436 -0.17282 0.03547 17 8 C 1S 0.01329 0.09728 0.00588 -0.02358 -0.00279 18 1PX 0.13166 0.43203 0.00078 -0.02639 0.32954 19 1PY -0.06227 0.00534 -0.17510 0.34462 -0.03012 20 1PZ -0.11137 -0.13576 0.31439 0.17280 0.03556 21 9 C 1S -0.02871 0.03643 -0.06265 -0.01258 0.01288 22 1PX -0.34773 0.00346 0.09862 0.00113 -0.26340 23 1PY 0.10842 -0.27831 0.28675 -0.15490 0.01530 24 1PZ -0.15630 0.08456 0.05329 0.12724 0.08856 25 10 C 1S -0.02869 -0.03643 -0.06266 0.01257 0.01289 26 1PX 0.34777 0.00352 -0.09855 0.00099 0.26340 27 1PY 0.10835 0.27833 0.28674 0.15491 0.01535 28 1PZ -0.15628 -0.08457 0.05330 -0.12729 0.08849 29 11 H 1S -0.06476 0.24175 -0.06886 0.02367 -0.27713 30 12 H 1S -0.06470 -0.24174 -0.06888 -0.02350 -0.27713 31 13 H 1S 0.23083 -0.17449 0.07923 -0.14817 0.12152 32 14 H 1S 0.23085 0.17450 0.07919 0.14809 0.12163 33 15 H 1S -0.07747 0.05464 0.24649 -0.13166 0.02972 34 16 H 1S -0.07752 -0.05464 0.24650 0.13166 0.02977 16 17 18 19 20 O O V V V Eigenvalues -- -0.39562 -0.34798 0.05455 0.14760 0.15683 1 1 C 1S -0.00985 0.05004 -0.03814 0.11922 0.14088 2 1PX 0.01345 -0.00328 0.05050 -0.10680 0.59158 3 1PY -0.24076 0.10044 -0.07814 0.34720 -0.08211 4 1PZ 0.27835 0.05949 -0.03008 0.12196 -0.02996 5 2 C 1S 0.00984 0.05004 0.03815 0.11920 -0.14091 6 1PX 0.01352 0.00331 0.05052 0.10696 0.59158 7 1PY 0.24076 0.10045 0.07813 0.34716 0.08191 8 1PZ -0.27834 0.05949 0.03008 0.12199 0.02989 9 3 H 1S -0.19559 -0.04041 0.00772 0.07915 0.05658 10 4 H 1S 0.19562 -0.04040 -0.00772 0.07913 -0.05659 11 5 H 1S -0.28518 -0.01137 -0.01892 0.11494 -0.07039 12 6 H 1S 0.28519 -0.01135 0.01892 0.11493 0.07038 13 7 C 1S -0.01461 -0.00831 -0.01452 -0.06337 -0.08407 14 1PX -0.01004 0.04316 0.01589 0.05876 0.19134 15 1PY -0.24045 -0.04444 0.01454 0.47982 0.04921 16 1PZ 0.20880 -0.18216 -0.00403 0.04524 0.08192 17 8 C 1S 0.01460 -0.00831 0.01451 -0.06337 0.08411 18 1PX -0.00998 -0.04317 0.01588 -0.05862 0.19138 19 1PY 0.24046 -0.04443 -0.01455 0.47984 -0.04930 20 1PZ -0.20880 -0.18217 0.00403 0.04521 -0.08196 21 9 C 1S 0.01651 0.00419 -0.00475 -0.08014 -0.05219 22 1PX -0.02391 0.01126 0.00154 0.07915 0.13544 23 1PY -0.25937 0.22783 -0.25100 0.19627 0.09413 24 1PZ 0.08384 0.59320 -0.64115 -0.10658 0.01804 25 10 C 1S -0.01651 0.00420 0.00475 -0.08014 0.05217 26 1PX -0.02385 -0.01123 0.00159 -0.07910 0.13540 27 1PY 0.25937 0.22783 0.25099 0.19629 -0.09414 28 1PZ -0.08385 0.59320 0.64115 -0.10658 -0.01804 29 11 H 1S -0.07313 0.08338 0.03463 -0.01505 -0.15981 30 12 H 1S 0.07314 0.08339 -0.03464 -0.01504 0.15981 31 13 H 1S -0.18530 -0.01127 0.00542 -0.13016 0.07465 32 14 H 1S 0.18529 -0.01127 -0.00541 -0.13016 -0.07465 33 15 H 1S 0.16774 -0.18435 -0.11202 -0.00162 -0.01458 34 16 H 1S -0.16773 -0.18436 0.11202 -0.00162 0.01461 21 22 23 24 25 V V V V V Eigenvalues -- 0.17053 0.17148 0.18696 0.20182 0.21161 1 1 C 1S -0.09819 -0.15221 -0.24524 -0.02917 -0.03627 2 1PX 0.05655 0.06119 -0.24286 0.00050 -0.10909 3 1PY -0.18630 -0.31370 -0.23911 -0.16194 -0.06176 4 1PZ -0.13517 -0.10167 -0.15183 0.33708 0.16179 5 2 C 1S -0.09816 0.15222 0.24524 -0.02921 0.03626 6 1PX -0.05668 0.06128 -0.24279 -0.00050 -0.10910 7 1PY -0.18627 0.31367 0.23914 -0.16202 0.06187 8 1PZ -0.13519 0.10173 0.15194 0.33698 -0.16189 9 3 H 1S -0.09944 -0.00928 -0.09236 0.34288 0.14561 10 4 H 1S -0.09944 0.00930 0.09242 0.34283 -0.14571 11 5 H 1S 0.04914 0.06288 -0.02739 -0.31434 0.15308 12 6 H 1S 0.04914 -0.06290 0.02734 -0.31439 -0.15296 13 7 C 1S 0.24776 -0.01602 -0.17357 0.05481 0.03042 14 1PX -0.31418 -0.02026 0.25492 -0.20016 0.20703 15 1PY 0.08678 0.48036 0.00029 0.04202 0.00586 16 1PZ -0.27829 -0.00224 0.22549 0.12357 -0.31967 17 8 C 1S 0.24774 0.01601 0.17358 0.05479 -0.03045 18 1PX 0.31418 -0.02040 0.25496 0.20017 0.20702 19 1PY 0.08666 -0.48036 -0.00035 0.04199 -0.00591 20 1PZ -0.27826 0.00228 -0.22547 0.12368 0.31971 21 9 C 1S -0.17018 0.15861 -0.07399 -0.05218 0.11731 22 1PX 0.12878 -0.20210 0.29186 0.03368 0.18292 23 1PY 0.31407 -0.19911 0.14503 0.05136 -0.10000 24 1PZ -0.09557 0.13981 0.00372 -0.03647 -0.03566 25 10 C 1S -0.17020 -0.15860 0.07398 -0.05219 -0.11732 26 1PX -0.12873 -0.20204 0.29181 -0.03368 0.18294 27 1PY 0.31413 0.19915 -0.14509 0.05139 0.09992 28 1PZ -0.09557 -0.13981 -0.00372 -0.03645 0.03568 29 11 H 1S 0.03527 0.02094 -0.04013 0.19857 -0.32307 30 12 H 1S 0.03524 -0.02094 0.04014 0.19863 0.32311 31 13 H 1S -0.08694 -0.05462 0.13785 0.00770 0.06896 32 14 H 1S -0.08692 0.05463 -0.13785 0.00771 -0.06893 33 15 H 1S 0.12122 0.01617 -0.11441 -0.18837 0.31382 34 16 H 1S 0.12122 -0.01619 0.11439 -0.18846 -0.31383 26 27 28 29 30 V V V V V Eigenvalues -- 0.21383 0.22908 0.23240 0.23274 0.23833 1 1 C 1S -0.08496 0.01247 -0.12947 -0.06885 0.09923 2 1PX 0.02655 -0.01263 0.06037 0.00909 -0.04593 3 1PY 0.12484 0.17352 0.07131 0.15224 -0.06956 4 1PZ -0.17997 -0.21393 0.14268 -0.31256 -0.00795 5 2 C 1S -0.08496 -0.01244 -0.12967 0.06846 0.09918 6 1PX -0.02650 -0.01264 -0.06038 0.00891 0.04590 7 1PY 0.12489 -0.17355 0.07175 -0.15205 -0.06953 8 1PZ -0.17995 0.21390 0.14169 0.31299 -0.00799 9 3 H 1S -0.08797 -0.18174 0.21501 -0.19419 -0.07927 10 4 H 1S -0.08797 0.18171 0.21437 0.19485 -0.07926 11 5 H 1S 0.26099 -0.21138 0.06174 -0.31457 -0.10102 12 6 H 1S 0.26099 0.21137 0.06076 0.31475 -0.10109 13 7 C 1S -0.05937 0.23095 -0.20962 -0.09389 0.27067 14 1PX -0.24833 0.01785 -0.00730 0.01982 0.14895 15 1PY 0.01104 0.05743 0.02104 0.02104 0.12619 16 1PZ 0.23840 -0.01996 -0.26758 -0.20231 0.03089 17 8 C 1S -0.05935 -0.23093 -0.20996 0.09324 0.27066 18 1PX 0.24828 0.01786 0.00725 0.01984 -0.14892 19 1PY 0.01098 -0.05742 0.02108 -0.02094 0.12625 20 1PZ 0.23832 0.02002 -0.26822 0.20148 0.03086 21 9 C 1S -0.13047 0.39309 -0.16095 -0.20926 -0.24359 22 1PX 0.08654 0.20465 0.12625 -0.08571 0.22245 23 1PY -0.09331 0.00931 -0.14968 -0.15610 -0.10063 24 1PZ 0.01977 -0.00650 0.08260 0.03372 0.03355 25 10 C 1S -0.13044 -0.39309 -0.16167 0.20870 -0.24360 26 1PX -0.08660 0.20465 -0.12598 -0.08611 -0.22247 27 1PY -0.09331 -0.00935 -0.15012 0.15562 -0.10059 28 1PZ 0.01976 0.00650 0.08269 -0.03346 0.03355 29 11 H 1S 0.34549 -0.18182 0.05346 -0.00961 -0.27929 30 12 H 1S 0.34542 0.18185 0.05344 0.00978 -0.27929 31 13 H 1S 0.22088 -0.20356 0.29511 0.22770 0.35011 32 14 H 1S 0.22089 0.20354 0.29584 -0.22669 0.35015 33 15 H 1S -0.21073 -0.13318 0.35558 0.24314 -0.18347 34 16 H 1S -0.21065 0.13312 0.35638 -0.24203 -0.18345 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S -0.10526 0.34452 -0.38806 -0.08178 2 1PX 0.07543 -0.21055 0.03848 -0.04315 3 1PY 0.08589 -0.10837 0.14609 0.10585 4 1PZ 0.10471 -0.04374 0.09329 0.09958 5 2 C 1S 0.10518 0.34449 0.38812 0.08180 6 1PX 0.07535 0.21054 0.03847 -0.04318 7 1PY -0.08588 -0.10840 -0.14611 -0.10584 8 1PZ -0.10471 -0.04381 -0.09332 -0.09960 9 3 H 1S 0.18621 -0.30678 0.35071 0.12044 10 4 H 1S -0.18614 -0.30680 -0.35076 -0.12046 11 5 H 1S -0.08579 -0.29997 -0.29653 -0.04665 12 6 H 1S 0.08585 -0.30001 0.29648 0.04663 13 7 C 1S -0.05613 -0.21847 -0.07616 0.33557 14 1PX -0.25471 -0.09337 0.07603 0.11380 15 1PY 0.03706 0.10031 0.04182 0.02315 16 1PZ 0.04039 -0.02428 0.00442 0.12161 17 8 C 1S 0.05622 -0.21845 0.07616 -0.33555 18 1PX -0.25475 0.09331 0.07602 0.11379 19 1PY -0.03701 0.10028 -0.04183 -0.02318 20 1PZ -0.04037 -0.02431 -0.00440 -0.12159 21 9 C 1S 0.15732 -0.03324 0.01341 -0.18141 22 1PX 0.37824 0.02150 -0.12906 -0.11797 23 1PY -0.23059 -0.04790 0.17776 -0.23112 24 1PZ 0.10215 0.00960 -0.05943 0.11381 25 10 C 1S -0.15731 -0.03329 -0.01343 0.18141 26 1PX 0.37831 -0.02139 -0.12912 -0.11790 27 1PY 0.23051 -0.04783 -0.17774 0.23116 28 1PZ -0.10214 0.00957 0.05942 -0.11382 29 11 H 1S 0.24331 0.19994 -0.00378 -0.24024 30 12 H 1S -0.24338 0.19985 0.00379 0.24022 31 13 H 1S 0.24735 0.06088 -0.19733 0.23397 32 14 H 1S -0.24737 0.06080 0.19735 -0.23398 33 15 H 1S 0.00134 0.15657 0.05146 -0.29517 34 16 H 1S -0.00142 0.15658 -0.05146 0.29515 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08719 2 1PX -0.02005 0.99638 3 1PY -0.03534 0.02850 1.03163 4 1PZ -0.01239 0.01256 -0.03483 1.12819 5 2 C 1S 0.20388 0.44196 0.03413 0.01649 1.08719 6 1PX -0.44195 -0.74197 -0.02777 -0.01591 0.02004 7 1PY 0.03423 0.02796 0.09331 0.01109 -0.03534 8 1PZ 0.01654 0.01600 0.01109 0.06651 -0.01239 9 3 H 1S 0.50541 -0.25538 -0.12645 -0.79923 -0.00658 10 4 H 1S -0.00658 -0.00445 -0.00798 0.00297 0.50541 11 5 H 1S -0.00770 -0.00789 -0.00522 -0.00928 0.50941 12 6 H 1S 0.50941 -0.26721 -0.62744 0.50092 -0.00770 13 7 C 1S -0.00054 -0.00423 -0.00698 -0.00335 0.19918 14 1PX 0.01077 0.02268 -0.00527 -0.00220 -0.20418 15 1PY -0.00219 0.02054 0.00907 0.00410 -0.36125 16 1PZ -0.00862 0.00405 -0.00309 -0.00143 -0.14444 17 8 C 1S 0.19918 -0.15634 0.38539 0.14129 -0.00054 18 1PX 0.20409 -0.05074 0.31291 0.11263 -0.01077 19 1PY -0.36132 0.26620 -0.51661 -0.23039 -0.00219 20 1PZ -0.14441 0.10264 -0.23131 -0.01706 -0.00861 21 9 C 1S 0.00013 -0.00204 -0.00616 0.00737 -0.02028 22 1PX -0.00307 0.00738 0.01056 -0.00777 -0.00321 23 1PY 0.00373 -0.00883 0.00683 -0.00026 0.02851 24 1PZ 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0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.99636 7 1PY 0.00000 1.03165 8 1PZ 0.00000 0.00000 1.12818 9 3 H 1S 0.00000 0.00000 0.00000 0.87183 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.87182 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.87780 12 6 H 1S 0.00000 0.87780 13 7 C 1S 0.00000 0.00000 1.08169 14 1PX 0.00000 0.00000 0.00000 1.07143 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98622 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11546 17 8 C 1S 0.00000 1.08169 18 1PX 0.00000 0.00000 1.07142 19 1PY 0.00000 0.00000 0.00000 0.98622 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11546 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.11047 22 1PX 0.00000 1.00387 23 1PY 0.00000 0.00000 1.02298 24 1PZ 0.00000 0.00000 0.00000 1.01883 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.11047 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.00389 27 1PY 0.00000 1.02296 28 1PZ 0.00000 0.00000 1.01884 29 11 H 1S 0.00000 0.00000 0.00000 0.87131 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87131 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86557 32 14 H 1S 0.00000 0.86557 33 15 H 1S 0.00000 0.00000 0.85915 34 16 H 1S 0.00000 0.00000 0.00000 0.85915 Gross orbital populations: 1 1 1 C 1S 1.08719 2 1PX 0.99638 3 1PY 1.03163 4 1PZ 1.12819 5 2 C 1S 1.08719 6 1PX 0.99636 7 1PY 1.03165 8 1PZ 1.12818 9 3 H 1S 0.87183 10 4 H 1S 0.87182 11 5 H 1S 0.87780 12 6 H 1S 0.87780 13 7 C 1S 1.08169 14 1PX 1.07143 15 1PY 0.98622 16 1PZ 1.11546 17 8 C 1S 1.08169 18 1PX 1.07142 19 1PY 0.98622 20 1PZ 1.11546 21 9 C 1S 1.11047 22 1PX 1.00387 23 1PY 1.02298 24 1PZ 1.01883 25 10 C 1S 1.11047 26 1PX 1.00389 27 1PY 1.02296 28 1PZ 1.01884 29 11 H 1S 0.87131 30 12 H 1S 0.87131 31 13 H 1S 0.86557 32 14 H 1S 0.86557 33 15 H 1S 0.85915 34 16 H 1S 0.85915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243392 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243391 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871826 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871824 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877796 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877796 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254794 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156157 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156159 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871310 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871310 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865572 0.000000 0.000000 0.000000 14 H 0.000000 0.865572 0.000000 0.000000 15 H 0.000000 0.000000 0.859152 0.000000 16 H 0.000000 0.000000 0.000000 0.859153 Mulliken charges: 1 1 C -0.243392 2 C -0.243391 3 H 0.128174 4 H 0.128176 5 H 0.122204 6 H 0.122204 7 C -0.254794 8 C -0.254794 9 C -0.156157 10 C -0.156159 11 H 0.128690 12 H 0.128690 13 H 0.134428 14 H 0.134428 15 H 0.140848 16 H 0.140847 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006986 2 C 0.006988 7 C 0.014744 8 C 0.014743 9 C -0.021729 10 C -0.021731 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656826284D+02 E-N=-2.509985975080D+02 KE=-2.116451080011D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074398 -1.101740 2 O -0.947616 -0.976041 3 O -0.945308 -0.963977 4 O -0.796647 -0.808149 5 O -0.758706 -0.774672 6 O -0.624898 -0.660291 7 O -0.616116 -0.612697 8 O -0.592618 -0.598276 9 O -0.513315 -0.470839 10 O -0.499024 -0.526552 11 O -0.495648 -0.489370 12 O -0.471690 -0.475182 13 O -0.469722 -0.482289 14 O -0.420035 -0.428991 15 O -0.416567 -0.418345 16 O -0.395617 -0.424624 17 O -0.347982 -0.370220 18 V 0.054553 -0.251925 19 V 0.147603 -0.186538 20 V 0.156825 -0.183983 21 V 0.170526 -0.193606 22 V 0.171476 -0.167400 23 V 0.186963 -0.185632 24 V 0.201820 -0.242794 25 V 0.211610 -0.222570 26 V 0.213827 -0.234879 27 V 0.229082 -0.222715 28 V 0.232403 -0.227688 29 V 0.232736 -0.215901 30 V 0.238326 -0.227061 31 V 0.240660 -0.175084 32 V 0.240770 -0.235250 33 V 0.242219 -0.233325 34 V 0.247343 -0.211121 Total kinetic energy from orbitals=-2.116451080011D+01 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RPM6|ZDO|C6H10|SSS14|28-Jan-2018|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,1.244874667,-0.7770936554,-0 .0885856946|C,1.2531677464,0.7636434693,-0.0884053371|H,1.5106884418,- 1.1332228928,-1.1031444631|H,1.5226546015,1.1171333901,-1.1029185909|H ,2.0512177393,1.1310378388,0.5830197108|H,2.0388300713,-1.1532132681,0 .5828635227|C,-0.0818596268,1.4150165585,0.317930586|C,-0.0971376224,- 1.4141693631,0.3174161705|C,-1.2650565543,-0.6619605709,-0.2493020612| C,-1.2578404314,0.675675466,-0.2490500555|H,-0.0886310678,2.4750129949 ,0.0024803223|H,-0.115336111,-2.4739044235,0.0015385902|H,-2.085573658 5,-1.2528738151,-0.6408369248|H,-2.0719321216,1.2755566474,-0.64035871 11|H,-0.168185883,1.4243550403,1.4254100874|H,-0.1836141905,-1.4230244 165,1.4248888484||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0017802|RMS D=2.138e-009|RMSF=3.093e-005|Dipole=0.1779318,-0.0009887,0.0979068|PG= C01 [X(C6H10)]||@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 21:56:25 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.244874667,-0.7770936554,-0.0885856946 C,0,1.2531677464,0.7636434693,-0.0884053371 H,0,1.5106884418,-1.1332228928,-1.1031444631 H,0,1.5226546015,1.1171333901,-1.1029185909 H,0,2.0512177393,1.1310378388,0.5830197108 H,0,2.0388300713,-1.1532132681,0.5828635227 C,0,-0.0818596268,1.4150165585,0.317930586 C,0,-0.0971376224,-1.4141693631,0.3174161705 C,0,-1.2650565543,-0.6619605709,-0.2493020612 C,0,-1.2578404314,0.675675466,-0.2490500555 H,0,-0.0886310678,2.4750129949,0.0024803223 H,0,-0.115336111,-2.4739044235,0.0015385902 H,0,-2.0855736585,-1.2528738151,-0.6408369248 H,0,-2.0719321216,1.2755566474,-0.6403587111 H,0,-0.168185883,1.4243550403,1.4254100874 H,0,-0.1836141905,-1.4230244165,1.4248888484 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5408 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1076 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.1057 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.54 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.1076 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.1057 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.54 calculate D2E/DX2 analytically ! ! R8 R(7,10) 1.5003 calculate D2E/DX2 analytically ! ! R9 R(7,11) 1.106 calculate D2E/DX2 analytically ! ! R10 R(7,15) 1.1109 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.5003 calculate D2E/DX2 analytically ! ! R12 R(8,12) 1.106 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.1109 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.3377 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.0843 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0843 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6834 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 109.6461 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 114.7292 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 105.9342 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 108.518 calculate D2E/DX2 analytically ! ! A6 A(6,1,8) 108.9597 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 108.6836 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 109.6461 calculate D2E/DX2 analytically ! ! A9 A(1,2,7) 114.7286 calculate D2E/DX2 analytically ! ! A10 A(4,2,5) 105.9343 calculate D2E/DX2 analytically ! ! A11 A(4,2,7) 108.5179 calculate D2E/DX2 analytically ! ! A12 A(5,2,7) 108.9601 calculate D2E/DX2 analytically ! ! A13 A(2,7,10) 111.798 calculate D2E/DX2 analytically ! ! A14 A(2,7,11) 109.5989 calculate D2E/DX2 analytically ! ! A15 A(2,7,15) 109.5095 calculate D2E/DX2 analytically ! ! A16 A(10,7,11) 111.0827 calculate D2E/DX2 analytically ! ! A17 A(10,7,15) 108.6616 calculate D2E/DX2 analytically ! ! A18 A(11,7,15) 106.011 calculate D2E/DX2 analytically ! ! A19 A(1,8,9) 111.7996 calculate D2E/DX2 analytically ! ! A20 A(1,8,12) 109.5986 calculate D2E/DX2 analytically ! ! A21 A(1,8,16) 109.5091 calculate D2E/DX2 analytically ! ! A22 A(9,8,12) 111.0824 calculate D2E/DX2 analytically ! ! A23 A(9,8,16) 108.6609 calculate D2E/DX2 analytically ! ! A24 A(12,8,16) 106.0108 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 119.8071 calculate D2E/DX2 analytically ! ! A26 A(8,9,13) 116.8866 calculate D2E/DX2 analytically ! ! A27 A(10,9,13) 123.306 calculate D2E/DX2 analytically ! ! A28 A(7,10,9) 119.8066 calculate D2E/DX2 analytically ! ! A29 A(7,10,14) 116.8869 calculate D2E/DX2 analytically ! ! A30 A(9,10,14) 123.3061 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0083 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -115.3605 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,7) 121.667 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 115.3767 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) 0.008 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,7) -122.9646 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,4) -121.6509 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,5) 122.9803 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,7) 0.0078 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 39.3152 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,12) 162.933 calculate D2E/DX2 analytically ! ! D12 D(2,1,8,16) -81.1694 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,9) -82.4341 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,12) 41.1837 calculate D2E/DX2 analytically ! ! D15 D(3,1,8,16) 157.0813 calculate D2E/DX2 analytically ! ! D16 D(6,1,8,9) 162.6556 calculate D2E/DX2 analytically ! ! D17 D(6,1,8,12) -73.7266 calculate D2E/DX2 analytically ! ! D18 D(6,1,8,16) 42.171 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,10) -39.3266 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,11) -162.9438 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,15) 81.158 calculate D2E/DX2 analytically ! ! D22 D(4,2,7,10) 82.4225 calculate D2E/DX2 analytically ! ! D23 D(4,2,7,11) -41.1947 calculate D2E/DX2 analytically ! ! D24 D(4,2,7,15) -157.0929 calculate D2E/DX2 analytically ! ! D25 D(5,2,7,10) -162.6669 calculate D2E/DX2 analytically ! ! D26 D(5,2,7,11) 73.7159 calculate D2E/DX2 analytically ! ! D27 D(5,2,7,15) -42.1823 calculate D2E/DX2 analytically ! ! D28 D(2,7,10,9) 41.5535 calculate D2E/DX2 analytically ! ! D29 D(2,7,10,14) -138.6536 calculate D2E/DX2 analytically ! ! D30 D(11,7,10,9) 164.33 calculate D2E/DX2 analytically ! ! D31 D(11,7,10,14) -15.8772 calculate D2E/DX2 analytically ! ! D32 D(15,7,10,9) -79.4246 calculate D2E/DX2 analytically ! ! D33 D(15,7,10,14) 100.3683 calculate D2E/DX2 analytically ! ! D34 D(1,8,9,10) -41.5514 calculate D2E/DX2 analytically ! ! D35 D(1,8,9,13) 138.6566 calculate D2E/DX2 analytically ! ! D36 D(12,8,9,10) -164.3285 calculate D2E/DX2 analytically ! ! D37 D(12,8,9,13) 15.8795 calculate D2E/DX2 analytically ! ! D38 D(16,8,9,10) 79.4268 calculate D2E/DX2 analytically ! ! D39 D(16,8,9,13) -100.3651 calculate D2E/DX2 analytically ! ! D40 D(8,9,10,7) 0.001 calculate D2E/DX2 analytically ! ! D41 D(8,9,10,14) -179.7779 calculate D2E/DX2 analytically ! ! D42 D(13,9,10,7) 179.779 calculate D2E/DX2 analytically ! ! D43 D(13,9,10,14) 0.0001 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244875 -0.777094 -0.088586 2 6 0 1.253168 0.763643 -0.088405 3 1 0 1.510688 -1.133223 -1.103144 4 1 0 1.522655 1.117133 -1.102919 5 1 0 2.051218 1.131038 0.583020 6 1 0 2.038830 -1.153213 0.582864 7 6 0 -0.081860 1.415017 0.317931 8 6 0 -0.097138 -1.414169 0.317416 9 6 0 -1.265057 -0.661961 -0.249302 10 6 0 -1.257840 0.675675 -0.249050 11 1 0 -0.088631 2.475013 0.002480 12 1 0 -0.115336 -2.473904 0.001539 13 1 0 -2.085574 -1.252874 -0.640837 14 1 0 -2.071932 1.275557 -0.640359 15 1 0 -0.168186 1.424355 1.425410 16 1 0 -0.183614 -1.423024 1.424889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540759 0.000000 3 H 1.107617 2.166591 0.000000 4 H 2.166594 1.107617 2.250388 0.000000 5 H 2.177661 1.105746 2.874404 1.766907 0.000000 6 H 1.105746 2.177661 1.766906 2.874504 2.284285 7 C 2.594384 1.540030 3.324032 2.163796 2.168164 8 C 1.540032 2.594395 2.163799 3.323939 3.341266 9 C 2.517705 2.898222 2.942090 3.415431 3.860735 10 C 2.898253 2.517679 3.415603 2.941960 3.442319 11 H 3.516067 2.176573 4.098731 2.379493 2.592730 12 H 2.176571 3.516050 2.379434 4.098584 4.245902 13 H 3.409286 3.939380 3.627829 4.341632 4.928885 14 H 3.939421 3.409252 4.341838 3.627687 4.303244 15 H 3.022466 2.179088 3.969057 3.057086 2.391947 16 H 2.179085 3.022568 3.057057 3.969076 3.496634 6 7 8 9 10 6 H 0.000000 7 C 3.341155 0.000000 8 C 2.168160 2.829227 0.000000 9 C 3.442310 2.456734 1.500341 0.000000 10 C 3.860693 1.500341 2.456739 1.337656 0.000000 11 H 4.245817 1.105960 3.901922 3.359758 2.160540 12 H 2.592797 3.901914 1.105960 2.160537 3.359757 13 H 4.303264 3.471562 2.213175 1.084309 2.134934 14 H 4.928850 2.213178 3.471566 2.134935 1.084309 15 H 3.496378 1.110878 3.047937 2.891453 2.133468 16 H 2.391874 3.047981 1.110879 2.133460 2.891466 11 12 13 14 15 11 H 0.000000 12 H 4.948990 0.000000 13 H 4.277707 2.405285 0.000000 14 H 2.405290 4.277705 2.528467 0.000000 15 H 1.770576 4.150498 3.887584 2.813146 0.000000 16 H 4.150538 1.770575 2.813116 3.887587 2.847421 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 -0.770543 -1.214194 -0.175503 2 6 0 0.770217 -1.214375 -0.175580 3 1 0 -1.125430 -1.414209 -1.205485 4 1 0 1.124958 -1.414325 -1.205626 5 1 0 1.141912 -2.053132 0.441674 6 1 0 -1.142372 -2.052778 0.441906 7 6 0 1.414621 0.094270 0.318266 8 6 0 -1.414606 0.094665 0.318229 9 6 0 -0.668644 1.301442 -0.169880 10 6 0 0.669012 1.301262 -0.169853 11 1 0 2.474517 0.127462 0.004154 12 1 0 -2.474473 0.128135 0.004046 13 1 0 -1.263929 2.142933 -0.506413 14 1 0 1.264538 2.142592 -0.506361 15 1 0 1.423682 0.107225 1.429032 16 1 0 -1.423740 0.107674 1.428994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088539 4.6008562 2.5802374 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.456114686337 -2.294494088571 -0.331652460052 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.455498694618 -2.294836145144 -0.331798916319 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 H3 Shell 3 S 6 bf 9 - 9 -2.126754708700 -2.672468301878 -2.278036690056 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 H4 Shell 4 S 6 bf 10 - 10 2.125862495672 -2.672687022602 -2.278303106285 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 H5 Shell 5 S 6 bf 11 - 11 2.157901637193 -3.879856642786 0.834643672515 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -2.158770784465 -3.879188822177 0.835082060752 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 2.673245897300 0.178145210065 0.601436103365 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -2.673218663336 0.178890089173 0.601365752955 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -1.263553834647 2.459369241374 -0.321025903107 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 1.264248744062 2.459029723615 -0.320975154367 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 4.676158706943 0.240868824284 0.007850484605 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -4.676076106438 0.242139703600 0.007645950412 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -2.388479435124 4.049556781558 -0.956982630575 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 2.389631266901 4.048912040253 -0.956883365990 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.690368198975 0.202625488828 2.700479007757 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 -2.690478180912 0.203473767853 2.700408082019 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 146.4656826284 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\PM6 product optimisation.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) = -0.178023362793E-02 A.U. after 2 cycles NFock= 1 Conv=0.29D-09 -V/T= 0.9999 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=2.62D-01 Max=3.20D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-02 Max=1.85D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.90D-03 Max=5.36D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.00D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.04D-04 Max=4.70D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.75D-05 Max=9.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=9.79D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.70D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.17D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=1.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.84 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 -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 1 1 C 1S 0.35636 0.24378 -0.38380 -0.19727 0.34951 2 1PX 0.04848 -0.14707 -0.07131 -0.14547 -0.18698 3 1PY 0.07674 0.07747 0.06884 0.15986 -0.06296 4 1PZ 0.02013 0.02737 0.00588 0.09191 -0.00552 5 2 C 1S 0.35636 -0.24374 -0.38382 -0.19728 -0.34951 6 1PX -0.04846 -0.14710 0.07131 0.14551 -0.18697 7 1PY 0.07675 -0.07744 0.06881 0.15982 0.06299 8 1PZ 0.02014 -0.02738 0.00587 0.09191 0.00555 9 3 H 1S 0.14209 0.11449 -0.17206 -0.12809 0.20122 10 4 H 1S 0.14210 -0.11447 -0.17206 -0.12809 -0.20122 11 5 H 1S 0.13565 -0.11427 -0.18867 -0.10175 -0.22130 12 6 H 1S 0.13565 0.11429 -0.18866 -0.10174 0.22130 13 7 C 1S 0.35647 -0.46430 0.01531 0.36647 0.07362 14 1PX -0.09267 -0.02195 -0.02415 0.11416 0.00741 15 1PY -0.00580 0.00879 0.18618 0.01410 0.27943 16 1PZ -0.03727 0.02468 -0.00129 0.08373 0.01301 17 8 C 1S 0.35646 0.46431 0.01537 0.36646 -0.07363 18 1PX 0.09267 -0.02195 0.02420 -0.11416 0.00734 19 1PY -0.00583 -0.00881 0.18617 0.01413 -0.27944 20 1PZ -0.03727 -0.02467 -0.00130 0.08373 -0.01299 21 9 C 1S 0.35188 0.19877 0.43325 -0.20259 -0.28110 22 1PX 0.07193 -0.15577 0.13511 -0.20385 0.20605 23 1PY -0.09513 -0.07840 0.05038 -0.16641 -0.01372 24 1PZ 0.02966 0.02936 0.00072 0.09573 -0.01262 25 10 C 1S 0.35188 -0.19882 0.43323 -0.20258 0.28111 26 1PX -0.07195 -0.15573 -0.13512 0.20380 0.20604 27 1PY -0.09512 0.07844 0.05043 -0.16647 0.01367 28 1PZ 0.02966 -0.02936 0.00071 0.09574 0.01262 29 11 H 1S 0.12784 -0.22542 -0.00168 0.21369 0.04001 30 12 H 1S 0.12784 0.22542 -0.00166 0.21368 -0.04001 31 13 H 1S 0.10934 0.10021 0.18335 -0.11820 -0.20147 32 14 H 1S 0.10934 -0.10023 0.18333 -0.11820 0.20148 33 15 H 1S 0.14654 -0.19401 0.00659 0.21340 0.04099 34 16 H 1S 0.14654 0.19402 0.00661 0.21340 -0.04099 6 7 8 9 10 O O O O O Eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 1 1 C 1S -0.18457 -0.00169 0.00423 -0.00726 -0.05839 2 1PX 0.07744 -0.16899 0.01287 0.28523 0.00061 3 1PY 0.10952 -0.16954 -0.20868 -0.24025 0.13719 4 1PZ 0.11174 -0.10108 0.38366 -0.16282 -0.22345 5 2 C 1S 0.18457 -0.00173 0.00429 -0.00725 0.05838 6 1PX 0.07747 0.16892 -0.01286 -0.28531 0.00064 7 1PY -0.10950 -0.16955 -0.20872 -0.24020 -0.13720 8 1PZ -0.11188 -0.10106 0.38361 -0.16276 0.22343 9 3 H 1S -0.18231 0.12097 -0.21743 0.07190 0.10557 10 4 H 1S 0.18240 0.12091 -0.21739 0.07187 -0.10557 11 5 H 1S 0.11730 0.08625 0.25483 -0.00689 0.20354 12 6 H 1S -0.11734 0.08625 0.25481 -0.00695 -0.20355 13 7 C 1S -0.21254 0.02343 -0.01948 -0.01641 -0.03687 14 1PX -0.12820 0.33690 0.01079 -0.03939 -0.25710 15 1PY 0.06620 0.00957 -0.06073 0.39729 0.00594 16 1PZ -0.22490 -0.06063 0.30971 0.14633 0.37337 17 8 C 1S 0.21255 0.02338 -0.01943 -0.01640 0.03688 18 1PX -0.12831 -0.33686 -0.01084 0.03946 -0.25713 19 1PY -0.06614 0.00967 -0.06070 0.39728 -0.00598 20 1PZ 0.22480 -0.06070 0.30980 0.14623 -0.37335 21 9 C 1S -0.26386 0.02199 0.01144 0.01728 -0.08312 22 1PX 0.17541 -0.23102 0.07577 -0.28008 0.03441 23 1PY -0.11922 0.29529 0.19250 -0.08327 -0.07499 24 1PZ 0.07904 -0.13943 0.07343 0.21880 -0.04504 25 10 C 1S 0.26386 0.02193 0.01150 0.01731 0.08312 26 1PX 0.17552 0.23107 -0.07568 0.28006 0.03427 27 1PY 0.11919 0.29520 0.19256 -0.08332 0.07501 28 1PZ -0.07908 -0.13940 0.07340 0.21881 0.04503 29 11 H 1S -0.13698 0.23885 -0.06266 -0.05721 -0.28493 30 12 H 1S 0.13705 0.23882 -0.06264 -0.05716 0.28496 31 13 H 1S -0.27117 0.27296 0.06105 0.02865 -0.09397 32 14 H 1S 0.27121 0.27290 0.06112 0.02868 0.09393 33 15 H 1S -0.24226 -0.02474 0.20187 0.10223 0.25023 34 16 H 1S 0.24220 -0.02479 0.20196 0.10218 -0.25020 11 12 13 14 15 O O O O O Eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 1 1 C 1S 0.07631 0.04095 0.02846 -0.00109 -0.01845 2 1PX 0.29989 0.00488 0.10523 0.02841 -0.44146 3 1PY 0.24697 0.27684 0.20707 -0.24335 0.03265 4 1PZ 0.19553 -0.04924 -0.25162 -0.34973 -0.02821 5 2 C 1S 0.07632 -0.04094 0.02847 0.00110 -0.01845 6 1PX -0.29981 0.00479 -0.10521 0.02818 0.44149 7 1PY 0.24703 -0.27680 0.20712 0.24332 0.03269 8 1PZ 0.19558 0.04922 -0.25166 0.34974 -0.02799 9 3 H 1S -0.20169 0.01624 0.14493 0.29549 0.12451 10 4 H 1S -0.20168 -0.01626 0.14498 -0.29555 0.12430 11 5 H 1S -0.09556 0.16303 -0.24677 0.01671 0.08099 12 6 H 1S -0.09556 -0.16306 -0.24674 -0.01682 0.08095 13 7 C 1S 0.01328 -0.09728 0.00589 0.02358 -0.00278 14 1PX -0.13174 0.43202 -0.00084 -0.02626 -0.32957 15 1PY -0.06224 -0.00550 -0.17507 -0.34462 -0.03027 16 1PZ -0.11132 0.13578 0.31436 -0.17282 0.03547 17 8 C 1S 0.01329 0.09728 0.00588 -0.02358 -0.00279 18 1PX 0.13166 0.43203 0.00078 -0.02639 0.32954 19 1PY -0.06227 0.00534 -0.17510 0.34462 -0.03012 20 1PZ -0.11137 -0.13576 0.31439 0.17280 0.03556 21 9 C 1S -0.02871 0.03643 -0.06265 -0.01258 0.01288 22 1PX -0.34773 0.00346 0.09862 0.00113 -0.26340 23 1PY 0.10842 -0.27831 0.28675 -0.15490 0.01530 24 1PZ -0.15630 0.08456 0.05329 0.12724 0.08856 25 10 C 1S -0.02869 -0.03643 -0.06266 0.01257 0.01289 26 1PX 0.34777 0.00352 -0.09855 0.00099 0.26340 27 1PY 0.10835 0.27833 0.28674 0.15491 0.01535 28 1PZ -0.15628 -0.08457 0.05330 -0.12729 0.08849 29 11 H 1S -0.06476 0.24175 -0.06886 0.02367 -0.27713 30 12 H 1S -0.06470 -0.24174 -0.06888 -0.02350 -0.27713 31 13 H 1S 0.23083 -0.17449 0.07923 -0.14817 0.12152 32 14 H 1S 0.23085 0.17450 0.07919 0.14809 0.12163 33 15 H 1S -0.07747 0.05464 0.24649 -0.13166 0.02972 34 16 H 1S -0.07752 -0.05464 0.24650 0.13166 0.02977 16 17 18 19 20 O O V V V Eigenvalues -- -0.39562 -0.34798 0.05455 0.14760 0.15683 1 1 C 1S -0.00985 0.05004 -0.03814 0.11922 0.14088 2 1PX 0.01345 -0.00328 0.05050 -0.10680 0.59158 3 1PY -0.24076 0.10044 -0.07814 0.34720 -0.08211 4 1PZ 0.27835 0.05949 -0.03008 0.12196 -0.02996 5 2 C 1S 0.00984 0.05004 0.03815 0.11920 -0.14091 6 1PX 0.01352 0.00331 0.05052 0.10696 0.59158 7 1PY 0.24076 0.10045 0.07813 0.34716 0.08191 8 1PZ -0.27834 0.05949 0.03008 0.12199 0.02989 9 3 H 1S -0.19559 -0.04041 0.00772 0.07915 0.05658 10 4 H 1S 0.19562 -0.04040 -0.00772 0.07913 -0.05659 11 5 H 1S -0.28518 -0.01137 -0.01892 0.11494 -0.07039 12 6 H 1S 0.28519 -0.01135 0.01892 0.11493 0.07038 13 7 C 1S -0.01461 -0.00831 -0.01452 -0.06337 -0.08407 14 1PX -0.01004 0.04316 0.01589 0.05876 0.19134 15 1PY -0.24045 -0.04444 0.01454 0.47982 0.04921 16 1PZ 0.20880 -0.18216 -0.00403 0.04524 0.08192 17 8 C 1S 0.01460 -0.00831 0.01451 -0.06337 0.08411 18 1PX -0.00998 -0.04317 0.01588 -0.05862 0.19138 19 1PY 0.24046 -0.04443 -0.01455 0.47984 -0.04930 20 1PZ -0.20880 -0.18217 0.00403 0.04521 -0.08196 21 9 C 1S 0.01651 0.00419 -0.00475 -0.08014 -0.05219 22 1PX -0.02391 0.01126 0.00154 0.07915 0.13544 23 1PY -0.25937 0.22783 -0.25100 0.19627 0.09413 24 1PZ 0.08384 0.59320 -0.64115 -0.10658 0.01804 25 10 C 1S -0.01651 0.00420 0.00475 -0.08014 0.05217 26 1PX -0.02385 -0.01123 0.00159 -0.07910 0.13540 27 1PY 0.25937 0.22783 0.25099 0.19629 -0.09414 28 1PZ -0.08385 0.59320 0.64115 -0.10658 -0.01804 29 11 H 1S -0.07313 0.08338 0.03463 -0.01505 -0.15981 30 12 H 1S 0.07314 0.08339 -0.03464 -0.01504 0.15981 31 13 H 1S -0.18530 -0.01127 0.00542 -0.13016 0.07465 32 14 H 1S 0.18529 -0.01127 -0.00541 -0.13016 -0.07465 33 15 H 1S 0.16774 -0.18435 -0.11202 -0.00162 -0.01458 34 16 H 1S -0.16773 -0.18436 0.11202 -0.00162 0.01461 21 22 23 24 25 V V V V V Eigenvalues -- 0.17053 0.17148 0.18696 0.20182 0.21161 1 1 C 1S -0.09819 -0.15221 -0.24524 -0.02917 -0.03627 2 1PX 0.05655 0.06119 -0.24286 0.00050 -0.10909 3 1PY -0.18630 -0.31370 -0.23911 -0.16194 -0.06176 4 1PZ -0.13517 -0.10167 -0.15183 0.33708 0.16179 5 2 C 1S -0.09816 0.15222 0.24524 -0.02921 0.03626 6 1PX -0.05668 0.06128 -0.24279 -0.00050 -0.10910 7 1PY -0.18627 0.31367 0.23914 -0.16202 0.06187 8 1PZ -0.13519 0.10173 0.15194 0.33698 -0.16189 9 3 H 1S -0.09944 -0.00928 -0.09236 0.34288 0.14561 10 4 H 1S -0.09944 0.00930 0.09242 0.34283 -0.14571 11 5 H 1S 0.04914 0.06288 -0.02739 -0.31434 0.15308 12 6 H 1S 0.04914 -0.06290 0.02734 -0.31439 -0.15296 13 7 C 1S 0.24776 -0.01602 -0.17357 0.05481 0.03042 14 1PX -0.31418 -0.02026 0.25492 -0.20016 0.20703 15 1PY 0.08678 0.48036 0.00029 0.04202 0.00586 16 1PZ -0.27829 -0.00224 0.22549 0.12357 -0.31967 17 8 C 1S 0.24774 0.01601 0.17358 0.05479 -0.03045 18 1PX 0.31418 -0.02040 0.25496 0.20017 0.20702 19 1PY 0.08666 -0.48036 -0.00035 0.04199 -0.00591 20 1PZ -0.27826 0.00228 -0.22547 0.12368 0.31971 21 9 C 1S -0.17018 0.15861 -0.07399 -0.05218 0.11731 22 1PX 0.12878 -0.20210 0.29186 0.03368 0.18292 23 1PY 0.31407 -0.19911 0.14503 0.05136 -0.10000 24 1PZ -0.09557 0.13981 0.00372 -0.03647 -0.03566 25 10 C 1S -0.17020 -0.15860 0.07398 -0.05219 -0.11732 26 1PX -0.12873 -0.20204 0.29181 -0.03368 0.18294 27 1PY 0.31413 0.19915 -0.14509 0.05139 0.09992 28 1PZ -0.09557 -0.13981 -0.00372 -0.03645 0.03568 29 11 H 1S 0.03527 0.02094 -0.04013 0.19857 -0.32307 30 12 H 1S 0.03524 -0.02094 0.04014 0.19863 0.32311 31 13 H 1S -0.08694 -0.05462 0.13785 0.00770 0.06896 32 14 H 1S -0.08692 0.05463 -0.13785 0.00771 -0.06893 33 15 H 1S 0.12122 0.01617 -0.11441 -0.18837 0.31382 34 16 H 1S 0.12122 -0.01619 0.11439 -0.18846 -0.31383 26 27 28 29 30 V V V V V Eigenvalues -- 0.21383 0.22908 0.23240 0.23274 0.23833 1 1 C 1S -0.08496 0.01247 -0.12947 -0.06885 0.09923 2 1PX 0.02655 -0.01263 0.06037 0.00909 -0.04593 3 1PY 0.12484 0.17352 0.07131 0.15224 -0.06956 4 1PZ -0.17997 -0.21393 0.14268 -0.31256 -0.00795 5 2 C 1S -0.08496 -0.01244 -0.12967 0.06846 0.09918 6 1PX -0.02650 -0.01264 -0.06038 0.00891 0.04590 7 1PY 0.12489 -0.17355 0.07175 -0.15205 -0.06953 8 1PZ -0.17995 0.21390 0.14169 0.31299 -0.00799 9 3 H 1S -0.08797 -0.18174 0.21501 -0.19419 -0.07927 10 4 H 1S -0.08797 0.18171 0.21437 0.19485 -0.07926 11 5 H 1S 0.26099 -0.21138 0.06174 -0.31457 -0.10102 12 6 H 1S 0.26099 0.21137 0.06076 0.31475 -0.10109 13 7 C 1S -0.05937 0.23095 -0.20962 -0.09389 0.27067 14 1PX -0.24833 0.01785 -0.00730 0.01982 0.14895 15 1PY 0.01104 0.05743 0.02104 0.02104 0.12619 16 1PZ 0.23840 -0.01996 -0.26758 -0.20231 0.03089 17 8 C 1S -0.05935 -0.23093 -0.20996 0.09324 0.27066 18 1PX 0.24828 0.01786 0.00725 0.01984 -0.14892 19 1PY 0.01098 -0.05742 0.02108 -0.02094 0.12625 20 1PZ 0.23832 0.02002 -0.26822 0.20148 0.03086 21 9 C 1S -0.13047 0.39309 -0.16095 -0.20926 -0.24359 22 1PX 0.08654 0.20465 0.12625 -0.08571 0.22245 23 1PY -0.09331 0.00931 -0.14968 -0.15610 -0.10063 24 1PZ 0.01977 -0.00650 0.08260 0.03372 0.03355 25 10 C 1S -0.13044 -0.39309 -0.16167 0.20870 -0.24360 26 1PX -0.08660 0.20465 -0.12598 -0.08611 -0.22247 27 1PY -0.09331 -0.00935 -0.15012 0.15562 -0.10059 28 1PZ 0.01976 0.00650 0.08269 -0.03346 0.03355 29 11 H 1S 0.34549 -0.18182 0.05346 -0.00961 -0.27929 30 12 H 1S 0.34542 0.18185 0.05344 0.00978 -0.27929 31 13 H 1S 0.22088 -0.20356 0.29511 0.22770 0.35011 32 14 H 1S 0.22089 0.20354 0.29584 -0.22669 0.35015 33 15 H 1S -0.21073 -0.13318 0.35558 0.24314 -0.18347 34 16 H 1S -0.21065 0.13312 0.35638 -0.24203 -0.18345 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S -0.10526 0.34452 -0.38806 -0.08178 2 1PX 0.07543 -0.21055 0.03848 -0.04315 3 1PY 0.08589 -0.10837 0.14609 0.10585 4 1PZ 0.10471 -0.04374 0.09329 0.09958 5 2 C 1S 0.10518 0.34449 0.38812 0.08180 6 1PX 0.07535 0.21054 0.03847 -0.04318 7 1PY -0.08588 -0.10840 -0.14611 -0.10584 8 1PZ -0.10471 -0.04381 -0.09332 -0.09960 9 3 H 1S 0.18621 -0.30678 0.35071 0.12044 10 4 H 1S -0.18614 -0.30680 -0.35076 -0.12046 11 5 H 1S -0.08579 -0.29997 -0.29653 -0.04665 12 6 H 1S 0.08585 -0.30001 0.29648 0.04663 13 7 C 1S -0.05613 -0.21847 -0.07616 0.33557 14 1PX -0.25471 -0.09337 0.07603 0.11380 15 1PY 0.03706 0.10031 0.04182 0.02315 16 1PZ 0.04039 -0.02428 0.00442 0.12161 17 8 C 1S 0.05622 -0.21845 0.07616 -0.33555 18 1PX -0.25475 0.09332 0.07602 0.11379 19 1PY -0.03701 0.10028 -0.04183 -0.02318 20 1PZ -0.04037 -0.02431 -0.00440 -0.12159 21 9 C 1S 0.15732 -0.03324 0.01341 -0.18141 22 1PX 0.37824 0.02150 -0.12906 -0.11797 23 1PY -0.23059 -0.04790 0.17776 -0.23112 24 1PZ 0.10215 0.00960 -0.05943 0.11381 25 10 C 1S -0.15731 -0.03329 -0.01343 0.18141 26 1PX 0.37831 -0.02139 -0.12912 -0.11790 27 1PY 0.23051 -0.04783 -0.17774 0.23116 28 1PZ -0.10214 0.00957 0.05942 -0.11382 29 11 H 1S 0.24331 0.19994 -0.00378 -0.24024 30 12 H 1S -0.24338 0.19985 0.00379 0.24022 31 13 H 1S 0.24735 0.06088 -0.19733 0.23397 32 14 H 1S -0.24737 0.06080 0.19735 -0.23398 33 15 H 1S 0.00134 0.15657 0.05146 -0.29517 34 16 H 1S -0.00142 0.15658 -0.05146 0.29515 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08719 2 1PX -0.02005 0.99638 3 1PY -0.03534 0.02850 1.03163 4 1PZ -0.01239 0.01256 -0.03483 1.12819 5 2 C 1S 0.20388 0.44196 0.03413 0.01649 1.08719 6 1PX -0.44195 -0.74197 -0.02777 -0.01591 0.02004 7 1PY 0.03423 0.02796 0.09331 0.01109 -0.03534 8 1PZ 0.01654 0.01600 0.01109 0.06651 -0.01239 9 3 H 1S 0.50541 -0.25538 -0.12645 -0.79923 -0.00658 10 4 H 1S -0.00658 -0.00445 -0.00798 0.00297 0.50541 11 5 H 1S -0.00770 -0.00789 -0.00522 -0.00928 0.50941 12 6 H 1S 0.50941 -0.26721 -0.62744 0.50092 -0.00770 13 7 C 1S -0.00054 -0.00423 -0.00698 -0.00335 0.19918 14 1PX 0.01077 0.02268 -0.00527 -0.00220 -0.20418 15 1PY -0.00219 0.02054 0.00907 0.00410 -0.36125 16 1PZ -0.00862 0.00405 -0.00309 -0.00143 -0.14444 17 8 C 1S 0.19918 -0.15634 0.38539 0.14129 -0.00054 18 1PX 0.20409 -0.05074 0.31291 0.11263 -0.01077 19 1PY -0.36132 0.26620 -0.51661 -0.23039 -0.00219 20 1PZ -0.14441 0.10264 -0.23131 -0.01706 -0.00861 21 9 C 1S 0.00013 -0.00204 -0.00616 0.00737 -0.02028 22 1PX -0.00307 0.00738 0.01056 -0.00777 -0.00321 23 1PY 0.00373 -0.00883 0.00683 -0.00026 0.02851 24 1PZ 0.00259 0.00272 -0.02782 -0.00140 0.02947 25 10 C 1S -0.02028 -0.01353 -0.01404 -0.00570 0.00013 26 1PX 0.00322 -0.01649 0.01083 0.00518 0.00307 27 1PY 0.02851 0.00882 0.02867 0.01157 0.00373 28 1PZ 0.02946 -0.03438 0.06097 0.02084 0.00259 29 11 H 1S 0.03544 0.05781 0.00790 0.00441 -0.01077 30 12 H 1S -0.01077 -0.00513 -0.01094 -0.00138 0.03544 31 13 H 1S 0.02591 -0.01894 0.04538 0.01614 0.00835 32 14 H 1S 0.00834 0.00372 0.00451 0.00274 0.02591 33 15 H 1S -0.00612 0.00553 -0.01069 -0.00308 0.00244 34 16 H 1S 0.00243 0.00126 0.00141 -0.00914 -0.00612 6 7 8 9 10 6 1PX 0.99636 7 1PY -0.02849 1.03165 8 1PZ -0.01256 -0.03484 1.12818 9 3 H 1S 0.00445 -0.00799 0.00297 0.87183 10 4 H 1S 0.25527 -0.12640 -0.79928 -0.02358 0.87182 11 5 H 1S 0.26711 -0.62757 0.50081 0.03841 0.01494 12 6 H 1S 0.00789 -0.00522 -0.00928 0.01494 0.03842 13 7 C 1S 0.15644 0.38533 0.14133 0.01978 0.00069 14 1PX -0.05089 -0.31302 -0.11272 -0.01592 -0.00157 15 1PY -0.26632 -0.51642 -0.23041 -0.03126 0.00514 16 1PZ -0.10272 -0.23132 -0.01710 -0.00801 0.00737 17 8 C 1S 0.00423 -0.00698 -0.00334 0.00069 0.01977 18 1PX 0.02267 0.00526 0.00220 0.00157 0.01591 19 1PY -0.02054 0.00908 0.00409 0.00514 -0.03125 20 1PZ -0.00405 -0.00309 -0.00144 0.00738 -0.00800 21 9 C 1S 0.01353 -0.01405 -0.00570 0.00027 0.00354 22 1PX -0.01650 -0.01082 -0.00518 0.00009 -0.00110 23 1PY -0.00881 0.02868 0.01157 0.00384 -0.00624 24 1PZ 0.03440 0.06096 0.02084 0.01053 -0.00641 25 10 C 1S 0.00203 -0.00616 0.00737 0.00354 0.00026 26 1PX 0.00738 -0.01056 0.00777 0.00110 -0.00009 27 1PY 0.00883 0.00683 -0.00026 -0.00624 0.00384 28 1PZ -0.00272 -0.02782 -0.00139 -0.00641 0.01052 29 11 H 1S 0.00513 -0.01094 -0.00138 -0.00589 -0.01529 30 12 H 1S -0.05781 0.00792 0.00442 -0.01530 -0.00589 31 13 H 1S -0.00372 0.00451 0.00274 0.00305 0.00265 32 14 H 1S 0.01896 0.04537 0.01614 0.00265 0.00305 33 15 H 1S -0.00126 0.00141 -0.00914 0.00222 0.05904 34 16 H 1S -0.00554 -0.01069 -0.00308 0.05904 0.00222 11 12 13 14 15 11 5 H 1S 0.87780 12 6 H 1S -0.02390 0.87780 13 7 C 1S -0.00896 0.01893 1.08169 14 1PX 0.00884 -0.01656 0.04106 1.07143 15 1PY 0.00103 -0.03113 -0.00489 0.00385 0.98622 16 1PZ 0.00196 -0.01248 0.02502 -0.04291 -0.00280 17 8 C 1S 0.01894 -0.00896 -0.02937 0.02117 0.00265 18 1PX 0.01656 -0.00884 -0.02117 0.01070 0.00008 19 1PY -0.03115 0.00103 0.00265 -0.00010 -0.05052 20 1PZ -0.01248 0.00196 0.01226 -0.01696 -0.00202 21 9 C 1S 0.00628 0.03573 -0.00181 0.01015 -0.00054 22 1PX 0.00187 -0.02683 -0.00741 0.01831 -0.02202 23 1PY -0.00821 -0.04314 0.00461 0.01266 0.00502 24 1PZ -0.01382 0.01995 -0.01142 0.00677 -0.01795 25 10 C 1S 0.03573 0.00627 0.22991 -0.24851 0.37786 26 1PX 0.02682 -0.00187 0.20319 -0.11692 0.31548 27 1PY -0.04315 -0.00820 -0.35827 0.32210 -0.41270 28 1PZ 0.01995 -0.01382 0.13320 -0.12539 0.23320 29 11 H 1S 0.00847 -0.00553 0.51152 0.79754 0.02524 30 12 H 1S -0.00553 0.00848 0.01014 -0.00499 -0.00097 31 13 H 1S 0.00729 -0.00913 0.04484 -0.04395 0.06671 32 14 H 1S -0.00913 0.00729 -0.01888 0.01356 -0.02381 33 15 H 1S -0.01781 0.00427 0.50142 -0.02129 0.00080 34 16 H 1S 0.00427 -0.01781 0.00348 -0.00802 0.00101 16 17 18 19 20 16 1PZ 1.11546 17 8 C 1S 0.01226 1.08169 18 1PX 0.01696 -0.04106 1.07142 19 1PY -0.00203 -0.00488 -0.00387 0.98622 20 1PZ -0.01505 0.02502 0.04291 -0.00280 1.11546 21 9 C 1S -0.00515 0.22992 0.24863 0.37778 -0.16561 22 1PX 0.00480 -0.20329 -0.11711 -0.31557 0.13480 23 1PY -0.02456 -0.35821 -0.32220 -0.41251 0.24937 24 1PZ -0.05535 0.13320 0.12545 0.23315 0.05279 25 10 C 1S -0.16561 -0.00181 -0.01015 -0.00054 -0.00515 26 1PX -0.13473 0.00741 0.01831 0.02201 -0.00481 27 1PY 0.24940 0.00461 -0.01266 0.00502 -0.02456 28 1PZ 0.05279 -0.01142 -0.00677 -0.01795 -0.05536 29 11 H 1S -0.27148 0.01014 0.00499 -0.00097 -0.00292 30 12 H 1S -0.00292 0.51152 -0.79751 0.02545 -0.27153 31 13 H 1S -0.02622 -0.01888 -0.01356 -0.02381 0.01790 32 14 H 1S 0.01790 0.04484 0.04397 0.06670 -0.02622 33 15 H 1S 0.84195 0.00348 0.00802 0.00101 0.00666 34 16 H 1S 0.00666 0.50142 0.02123 0.00083 0.84195 21 22 23 24 25 21 9 C 1S 1.11047 22 1PX -0.04352 1.00387 23 1PY 0.04578 -0.03271 1.02298 24 1PZ -0.01436 0.01149 -0.00459 1.01883 25 10 C 1S 0.32315 0.50973 -0.00819 0.00513 1.11047 26 1PX -0.50973 -0.60684 -0.00335 0.00284 0.04353 27 1PY -0.00805 0.00357 0.24337 0.28810 0.04577 28 1PZ 0.00511 -0.00282 0.28811 0.86012 -0.01435 29 11 H 1S 0.03708 0.04661 0.01251 0.03481 -0.00724 30 12 H 1S -0.00724 -0.00195 0.00106 -0.01395 0.03708 31 13 H 1S 0.57468 -0.43715 0.61875 -0.24778 -0.01880 32 14 H 1S -0.01880 -0.02015 0.00331 -0.00429 0.57468 33 15 H 1S 0.00113 0.00493 -0.03779 -0.10152 0.00336 34 16 H 1S 0.00336 0.00174 0.01643 0.03730 0.00114 26 27 28 29 30 26 1PX 1.00389 27 1PY 0.03271 1.02296 28 1PZ -0.01149 -0.00459 1.01884 29 11 H 1S 0.00195 0.00106 -0.01395 0.87131 30 12 H 1S -0.04660 0.01252 0.03481 0.00441 0.87131 31 13 H 1S 0.02015 0.00330 -0.00429 -0.01149 -0.01609 32 14 H 1S 0.43733 0.61863 -0.24776 -0.01609 -0.01149 33 15 H 1S -0.00173 0.01643 0.03729 0.01888 -0.00153 34 16 H 1S -0.00493 -0.03779 -0.10153 -0.00153 0.01888 31 32 33 34 31 13 H 1S 0.86557 32 14 H 1S -0.01336 0.86557 33 15 H 1S 0.00243 0.02895 0.85915 34 16 H 1S 0.02894 0.00243 0.02292 0.85915 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08719 2 1PX 0.00000 0.99638 3 1PY 0.00000 0.00000 1.03163 4 1PZ 0.00000 0.00000 0.00000 1.12819 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08719 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.99636 7 1PY 0.00000 1.03165 8 1PZ 0.00000 0.00000 1.12818 9 3 H 1S 0.00000 0.00000 0.00000 0.87183 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.87182 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.87780 12 6 H 1S 0.00000 0.87780 13 7 C 1S 0.00000 0.00000 1.08169 14 1PX 0.00000 0.00000 0.00000 1.07143 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98622 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11546 17 8 C 1S 0.00000 1.08169 18 1PX 0.00000 0.00000 1.07142 19 1PY 0.00000 0.00000 0.00000 0.98622 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11546 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.11047 22 1PX 0.00000 1.00387 23 1PY 0.00000 0.00000 1.02298 24 1PZ 0.00000 0.00000 0.00000 1.01883 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.11047 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.00389 27 1PY 0.00000 1.02296 28 1PZ 0.00000 0.00000 1.01884 29 11 H 1S 0.00000 0.00000 0.00000 0.87131 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87131 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86557 32 14 H 1S 0.00000 0.86557 33 15 H 1S 0.00000 0.00000 0.85915 34 16 H 1S 0.00000 0.00000 0.00000 0.85915 Gross orbital populations: 1 1 1 C 1S 1.08719 2 1PX 0.99638 3 1PY 1.03163 4 1PZ 1.12819 5 2 C 1S 1.08719 6 1PX 0.99636 7 1PY 1.03165 8 1PZ 1.12818 9 3 H 1S 0.87183 10 4 H 1S 0.87182 11 5 H 1S 0.87780 12 6 H 1S 0.87780 13 7 C 1S 1.08169 14 1PX 1.07143 15 1PY 0.98622 16 1PZ 1.11546 17 8 C 1S 1.08169 18 1PX 1.07142 19 1PY 0.98622 20 1PZ 1.11546 21 9 C 1S 1.11047 22 1PX 1.00387 23 1PY 1.02298 24 1PZ 1.01883 25 10 C 1S 1.11047 26 1PX 1.00389 27 1PY 1.02296 28 1PZ 1.01884 29 11 H 1S 0.87131 30 12 H 1S 0.87131 31 13 H 1S 0.86557 32 14 H 1S 0.86557 33 15 H 1S 0.85915 34 16 H 1S 0.85915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243392 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243391 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871826 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871824 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877796 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877796 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254794 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156157 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156159 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871310 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871310 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865572 0.000000 0.000000 0.000000 14 H 0.000000 0.865572 0.000000 0.000000 15 H 0.000000 0.000000 0.859152 0.000000 16 H 0.000000 0.000000 0.000000 0.859153 Mulliken charges: 1 1 C -0.243392 2 C -0.243391 3 H 0.128174 4 H 0.128176 5 H 0.122204 6 H 0.122204 7 C -0.254794 8 C -0.254794 9 C -0.156157 10 C -0.156159 11 H 0.128690 12 H 0.128690 13 H 0.134428 14 H 0.134428 15 H 0.140848 16 H 0.140847 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006986 2 C 0.006988 7 C 0.014744 8 C 0.014743 9 C -0.021729 10 C -0.021731 APT charges: 1 1 C -0.218683 2 C -0.218683 3 H 0.116735 4 H 0.116735 5 H 0.111872 6 H 0.111871 7 C -0.271750 8 C -0.271753 9 C -0.143334 10 C -0.143339 11 H 0.129018 12 H 0.129019 13 H 0.146464 14 H 0.146464 15 H 0.129668 16 H 0.129668 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009923 2 C 0.009925 7 C -0.013063 8 C -0.013067 9 C 0.003130 10 C 0.003125 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656826284D+02 E-N=-2.509985975067D+02 KE=-2.116451080034D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074398 -1.101740 2 O -0.947616 -0.976041 3 O -0.945308 -0.963977 4 O -0.796647 -0.808149 5 O -0.758706 -0.774672 6 O -0.624898 -0.660291 7 O -0.616116 -0.612697 8 O -0.592618 -0.598276 9 O -0.513315 -0.470839 10 O -0.499024 -0.526552 11 O -0.495648 -0.489370 12 O -0.471690 -0.475182 13 O -0.469722 -0.482289 14 O -0.420035 -0.428991 15 O -0.416567 -0.418345 16 O -0.395617 -0.424624 17 O -0.347982 -0.370220 18 V 0.054553 -0.251925 19 V 0.147603 -0.186538 20 V 0.156825 -0.183983 21 V 0.170526 -0.193606 22 V 0.171476 -0.167400 23 V 0.186963 -0.185632 24 V 0.201820 -0.242794 25 V 0.211610 -0.222570 26 V 0.213827 -0.234879 27 V 0.229082 -0.222715 28 V 0.232403 -0.227688 29 V 0.232736 -0.215901 30 V 0.238326 -0.227061 31 V 0.240660 -0.175084 32 V 0.240770 -0.235250 33 V 0.242219 -0.233325 34 V 0.247343 -0.211121 Total kinetic energy from orbitals=-2.116451080034D+01 Exact polarizability: 57.668 -0.003 38.400 0.000 -2.597 29.442 Approx polarizability: 41.070 -0.002 25.545 0.000 -2.189 20.649 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 --- -43.2582 -2.4477 -0.8550 -0.0043 0.2555 0.6465 Low frequencies --- 3.2145 170.1312 366.9301 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6164618 2.1082845 5.5104626 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 -- -43.2574 170.1312 366.9300 Red. masses -- 1.6150 1.7783 1.9820 Frc consts -- 0.0018 0.0303 0.1572 IR Inten -- 0.2870 0.0049 1.1683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.14 0.00 -0.03 0.06 0.05 0.02 0.00 2 6 0.00 0.05 -0.14 0.00 -0.03 0.06 0.05 -0.02 0.00 3 1 -0.16 -0.33 0.25 0.02 -0.19 0.08 0.07 0.00 0.00 4 1 -0.16 0.33 -0.25 -0.02 -0.19 0.08 0.07 0.00 0.00 5 1 0.17 -0.08 -0.41 -0.02 0.04 0.17 0.05 -0.03 -0.01 6 1 0.17 0.08 0.41 0.02 0.04 0.17 0.05 0.03 0.01 7 6 -0.02 -0.02 0.06 0.08 0.00 -0.13 -0.04 -0.01 0.03 8 6 -0.02 0.02 -0.06 -0.08 0.00 -0.13 -0.04 0.01 -0.03 9 6 0.02 0.00 -0.04 0.00 0.03 0.08 0.00 0.07 0.19 10 6 0.02 0.00 0.04 0.00 0.03 0.08 0.00 -0.07 -0.19 11 1 0.01 0.00 0.18 0.00 0.00 -0.41 0.04 -0.01 0.31 12 1 0.01 0.00 -0.18 0.00 0.00 -0.41 0.04 0.01 -0.31 13 1 0.04 0.00 -0.08 0.03 0.11 0.23 0.01 0.18 0.45 14 1 0.04 0.00 0.08 -0.03 0.11 0.23 0.01 -0.18 -0.45 15 1 -0.15 -0.11 0.06 0.38 0.01 -0.13 -0.33 0.09 0.04 16 1 -0.15 0.11 -0.06 -0.38 0.01 -0.13 -0.33 -0.09 -0.04 4 5 6 A A A Frequencies -- 451.6906 507.7570 680.6428 Red. masses -- 2.9857 4.6303 1.8407 Frc consts -- 0.3589 0.7033 0.5024 IR Inten -- 8.4140 0.1217 4.1944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 0.00 0.20 0.19 0.06 -0.02 -0.05 -0.06 2 6 0.02 0.14 0.00 0.20 -0.19 -0.06 -0.02 0.05 0.06 3 1 0.07 0.28 -0.07 0.18 0.27 0.05 -0.03 -0.30 0.01 4 1 -0.07 0.28 -0.07 0.18 -0.27 -0.05 -0.03 0.30 -0.01 5 1 -0.02 0.01 -0.17 0.12 -0.22 -0.06 0.00 -0.07 -0.14 6 1 0.02 0.01 -0.17 0.12 0.22 0.06 0.00 0.07 0.14 7 6 0.20 0.01 0.06 -0.03 -0.15 -0.03 0.06 -0.01 0.09 8 6 -0.20 0.01 0.06 -0.03 0.15 0.03 0.06 0.01 -0.09 9 6 0.00 -0.16 -0.01 -0.18 0.14 -0.10 -0.07 0.12 0.01 10 6 0.00 -0.16 -0.01 -0.18 -0.14 0.10 -0.07 -0.12 -0.01 11 1 0.15 0.02 -0.10 -0.05 0.11 -0.05 -0.02 0.00 -0.25 12 1 -0.15 0.02 -0.10 -0.05 -0.11 0.05 -0.02 0.00 0.25 13 1 0.09 -0.18 -0.26 -0.06 0.16 -0.20 -0.01 0.22 0.20 14 1 -0.09 -0.18 -0.26 -0.06 -0.16 0.20 -0.01 -0.22 -0.20 15 1 0.38 0.01 0.05 -0.01 -0.27 -0.03 0.43 0.07 0.06 16 1 -0.38 0.01 0.05 -0.01 0.27 0.03 0.43 -0.07 -0.06 7 8 9 A A A Frequencies -- 746.6215 776.8242 910.6715 Red. masses -- 1.2397 1.2224 1.9673 Frc consts -- 0.4072 0.4346 0.9613 IR Inten -- 45.3558 43.5991 1.2585 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.06 0.01 -0.02 -0.04 -0.08 -0.10 0.03 2 6 -0.02 -0.04 0.06 -0.01 -0.02 -0.04 0.08 -0.10 0.03 3 1 0.22 0.34 -0.11 -0.10 -0.13 0.04 0.15 0.00 -0.07 4 1 -0.22 0.34 -0.11 0.10 -0.13 0.04 -0.15 0.00 -0.07 5 1 0.23 -0.19 -0.33 -0.07 0.04 0.10 0.27 -0.09 -0.13 6 1 -0.23 -0.19 -0.33 0.07 0.04 0.10 -0.27 -0.09 -0.13 7 6 -0.05 -0.01 0.01 -0.04 0.01 0.02 0.12 0.04 -0.06 8 6 0.05 -0.01 0.01 0.04 0.01 0.02 -0.12 0.04 -0.06 9 6 0.00 0.04 -0.01 0.00 0.04 0.06 -0.01 0.06 0.05 10 6 0.00 0.04 -0.01 0.00 0.04 0.06 0.01 0.06 0.05 11 1 -0.11 -0.05 -0.24 -0.09 0.04 -0.18 0.20 0.15 0.33 12 1 0.11 -0.05 -0.24 0.09 0.04 -0.18 -0.20 0.15 0.33 13 1 -0.04 -0.02 -0.06 -0.02 -0.22 -0.56 0.08 -0.01 -0.29 14 1 0.04 -0.02 -0.06 0.02 -0.22 -0.56 -0.08 -0.01 -0.29 15 1 0.19 0.07 0.00 0.16 -0.12 0.01 -0.26 -0.05 -0.03 16 1 -0.19 0.07 0.00 -0.16 -0.12 0.01 0.26 -0.05 -0.03 10 11 12 A A A Frequencies -- 913.0246 939.2885 987.4066 Red. masses -- 2.0300 1.4094 2.3337 Frc consts -- 0.9970 0.7326 1.3406 IR Inten -- 0.4967 0.1220 8.2434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 0.07 0.01 0.01 0.04 0.12 0.12 0.07 2 6 -0.05 0.10 -0.07 0.01 -0.01 -0.04 -0.12 0.12 0.07 3 1 -0.06 0.24 -0.02 0.03 0.13 -0.01 0.37 0.03 -0.04 4 1 -0.06 -0.24 0.02 0.03 -0.13 0.01 -0.37 0.03 -0.04 5 1 -0.10 0.28 0.26 0.01 0.05 0.06 0.01 0.11 0.00 6 1 -0.10 -0.28 -0.26 0.01 -0.05 -0.06 -0.01 0.11 0.00 7 6 0.12 0.01 -0.03 -0.04 0.01 0.02 -0.03 -0.07 -0.12 8 6 0.12 -0.01 0.03 -0.04 -0.01 -0.02 0.03 -0.07 -0.12 9 6 -0.06 0.09 -0.06 0.03 -0.07 -0.09 -0.01 -0.02 0.07 10 6 -0.06 -0.09 0.06 0.03 0.07 0.09 0.01 -0.02 0.07 11 1 0.19 0.10 0.31 -0.07 0.06 -0.10 0.04 -0.29 0.15 12 1 0.19 -0.10 -0.31 -0.07 -0.06 0.10 -0.04 -0.29 0.15 13 1 -0.04 0.12 0.04 0.02 0.20 0.60 -0.01 -0.14 -0.21 14 1 -0.04 -0.12 -0.04 0.02 -0.20 -0.60 0.01 -0.14 -0.21 15 1 -0.18 -0.19 0.00 0.08 -0.18 0.01 -0.31 -0.11 -0.08 16 1 -0.18 0.19 0.00 0.08 0.18 -0.01 0.31 -0.11 -0.08 13 14 15 A A A Frequencies -- 989.4738 1048.8269 1075.1928 Red. masses -- 1.9427 1.9614 2.1215 Frc consts -- 1.1206 1.2712 1.4450 IR Inten -- 17.0371 2.9783 1.2714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 -0.04 0.04 -0.02 -0.01 -0.01 0.04 0.12 2 6 -0.03 -0.11 0.04 -0.04 -0.02 -0.01 -0.01 -0.04 -0.12 3 1 -0.14 -0.08 0.04 -0.10 0.00 0.03 0.04 0.30 0.01 4 1 -0.14 0.08 -0.04 0.10 0.00 0.03 0.04 -0.30 -0.01 5 1 -0.21 -0.32 -0.19 -0.31 -0.18 -0.05 -0.23 0.02 0.10 6 1 -0.21 0.32 0.19 0.31 -0.18 -0.05 -0.23 -0.02 -0.10 7 6 0.13 0.02 0.01 0.10 -0.08 0.04 0.01 0.03 0.14 8 6 0.13 -0.02 -0.01 -0.10 -0.08 0.04 0.01 -0.03 -0.14 9 6 -0.05 -0.08 -0.02 -0.04 0.14 -0.04 0.01 -0.02 0.11 10 6 -0.05 0.08 0.02 0.04 0.14 -0.04 0.01 0.02 -0.11 11 1 0.15 0.02 0.22 0.12 -0.48 0.11 -0.07 0.22 -0.15 12 1 0.15 -0.02 -0.22 -0.12 -0.48 0.11 -0.07 -0.22 0.15 13 1 -0.30 -0.16 0.21 -0.21 0.01 -0.03 -0.13 -0.21 -0.14 14 1 -0.30 0.16 -0.21 0.21 0.01 -0.03 -0.13 0.21 0.14 15 1 -0.10 0.03 0.01 0.08 0.09 0.02 0.27 -0.23 0.09 16 1 -0.10 -0.03 -0.01 -0.08 0.09 0.02 0.27 0.23 -0.09 16 17 18 A A A Frequencies -- 1117.7042 1143.1413 1157.8393 Red. masses -- 1.2246 1.1532 1.1816 Frc consts -- 0.9013 0.8879 0.9333 IR Inten -- 2.8576 1.3962 0.2469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.03 0.01 0.00 0.06 0.01 -0.06 0.04 2 6 0.02 0.03 0.03 0.01 0.00 -0.06 0.01 0.06 -0.04 3 1 0.17 -0.09 -0.01 -0.04 0.18 0.03 0.49 -0.20 -0.10 4 1 -0.17 -0.09 -0.01 -0.04 -0.18 -0.03 0.49 0.20 0.10 5 1 0.00 0.00 0.00 0.08 0.10 0.07 -0.38 -0.11 -0.01 6 1 0.00 0.00 0.00 0.08 -0.10 -0.07 -0.38 0.11 0.01 7 6 0.02 -0.05 0.02 0.01 -0.02 0.04 0.00 -0.04 -0.03 8 6 -0.02 -0.05 0.02 0.01 0.02 -0.04 0.00 0.04 0.03 9 6 0.00 0.04 -0.05 -0.02 -0.01 -0.02 -0.01 -0.02 0.00 10 6 0.00 0.04 -0.05 -0.02 0.01 0.02 -0.01 0.02 0.00 11 1 0.00 0.31 -0.01 0.02 -0.50 0.01 0.01 -0.18 0.01 12 1 0.00 0.31 -0.01 0.02 0.50 -0.01 0.01 0.18 -0.01 13 1 -0.25 -0.07 0.10 -0.12 -0.05 0.04 -0.08 -0.05 0.03 14 1 0.25 -0.07 0.10 -0.12 0.05 -0.04 -0.08 0.05 -0.03 15 1 0.05 -0.52 0.01 0.07 0.41 0.03 -0.01 -0.06 -0.02 16 1 -0.06 -0.52 0.01 0.07 -0.41 -0.03 -0.01 0.06 0.02 19 20 21 A A A Frequencies -- 1164.2747 1173.3468 1177.0889 Red. masses -- 1.2025 1.3316 1.3040 Frc consts -- 0.9604 1.0801 1.0645 IR Inten -- 3.2484 2.3946 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.05 0.10 -0.03 0.01 -0.01 0.04 0.06 2 6 -0.03 -0.02 -0.05 -0.10 -0.03 0.01 -0.01 -0.04 -0.06 3 1 0.26 -0.24 -0.08 0.00 0.02 0.02 0.06 0.01 0.02 4 1 -0.26 -0.24 -0.08 0.00 0.02 0.02 0.06 -0.01 -0.02 5 1 0.42 0.29 0.11 -0.16 -0.11 -0.05 -0.29 -0.12 -0.02 6 1 -0.42 0.29 0.11 0.16 -0.11 -0.05 -0.29 0.12 0.02 7 6 0.02 0.02 0.06 0.02 0.04 0.02 -0.01 0.08 -0.01 8 6 -0.02 0.02 0.06 -0.02 0.04 0.02 -0.01 -0.08 0.01 9 6 -0.01 0.01 -0.02 0.00 0.00 -0.02 0.01 0.03 -0.04 10 6 0.01 0.01 -0.02 0.00 0.00 -0.02 0.01 -0.03 0.04 11 1 0.00 -0.27 -0.02 -0.01 0.03 -0.04 -0.01 0.24 0.00 12 1 0.00 -0.27 -0.02 0.01 0.03 -0.04 -0.01 -0.24 0.00 13 1 0.03 0.06 0.04 0.47 0.32 -0.06 0.28 0.21 -0.05 14 1 -0.03 0.06 0.04 -0.47 0.32 -0.06 0.28 -0.21 0.05 15 1 0.10 -0.05 0.05 -0.04 -0.33 0.02 -0.03 0.45 -0.01 16 1 -0.10 -0.05 0.05 0.04 -0.33 0.02 -0.03 -0.45 0.01 22 23 24 A A A Frequencies -- 1240.6960 1258.4830 1272.6709 Red. masses -- 1.0498 2.3747 1.1174 Frc consts -- 0.9521 2.2159 1.0664 IR Inten -- 2.0795 0.0714 35.4178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.19 -0.08 -0.03 0.01 0.04 0.01 2 6 0.00 0.01 -0.02 -0.19 -0.08 -0.03 0.01 -0.04 -0.01 3 1 0.39 -0.34 -0.08 -0.01 -0.01 0.02 -0.06 -0.25 0.08 4 1 -0.39 -0.34 -0.08 0.01 -0.01 0.02 -0.06 0.25 -0.08 5 1 -0.22 -0.15 -0.11 -0.02 -0.03 -0.05 -0.07 0.12 0.23 6 1 0.22 -0.15 -0.11 0.02 -0.03 -0.05 -0.07 -0.12 -0.23 7 6 0.00 -0.02 0.03 0.06 0.11 0.01 0.04 0.03 0.03 8 6 0.00 -0.02 0.03 -0.06 0.11 0.01 0.04 -0.03 -0.03 9 6 0.01 0.00 0.01 0.01 -0.04 0.01 0.00 0.02 -0.01 10 6 -0.01 0.00 0.01 -0.01 -0.04 0.01 0.00 -0.02 0.01 11 1 -0.03 0.20 -0.03 0.01 0.25 -0.07 -0.10 -0.11 -0.40 12 1 0.03 0.20 -0.03 -0.01 0.25 -0.07 -0.10 0.11 0.40 13 1 0.08 0.04 -0.03 -0.45 -0.31 0.14 -0.02 0.00 0.00 14 1 -0.08 0.04 -0.03 0.45 -0.31 0.14 -0.02 0.00 0.00 15 1 0.00 0.30 0.02 -0.18 0.11 0.00 -0.41 -0.07 0.02 16 1 0.00 0.30 0.02 0.18 0.11 0.00 -0.41 0.07 -0.02 25 26 27 A A A Frequencies -- 1277.9467 1281.1607 1287.8745 Red. masses -- 1.1161 1.1260 1.0874 Frc consts -- 1.0740 1.0889 1.0626 IR Inten -- 0.4139 15.9096 22.2603 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.01 0.04 -0.02 0.00 -0.02 -0.05 -0.02 2 6 0.03 -0.05 -0.01 -0.04 -0.02 0.00 0.02 -0.05 -0.02 3 1 -0.17 -0.35 0.15 0.02 0.01 -0.01 0.29 0.36 -0.19 4 1 -0.17 0.35 -0.15 -0.03 0.01 -0.01 -0.29 0.36 -0.19 5 1 -0.14 0.16 0.35 -0.02 0.00 0.01 -0.26 0.15 0.39 6 1 -0.14 -0.16 -0.35 0.02 0.00 0.01 0.26 0.15 0.39 7 6 -0.03 -0.01 -0.02 -0.05 0.01 -0.03 0.00 0.01 0.01 8 6 -0.03 0.01 0.02 0.05 0.01 -0.03 0.00 0.01 0.01 9 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.01 0.26 0.12 0.09 0.48 -0.01 0.01 -0.02 12 1 0.06 0.01 -0.26 -0.12 0.09 0.48 0.01 0.01 -0.02 13 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 1 0.28 -0.02 -0.02 0.49 0.02 -0.03 -0.02 0.01 0.00 16 1 0.28 0.02 0.02 -0.49 0.02 -0.03 0.02 0.01 0.00 28 29 30 A A A Frequencies -- 1300.5485 1322.9228 1339.9969 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3785 5.1778 28.6370 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 -0.01 -0.06 0.06 0.02 -0.08 0.00 0.01 2 6 0.04 0.08 0.01 -0.06 -0.06 -0.02 0.08 0.00 0.01 3 1 -0.22 0.03 0.07 0.28 -0.12 -0.07 0.17 -0.15 -0.03 4 1 -0.22 -0.03 -0.07 0.28 0.12 0.07 -0.17 -0.15 -0.03 5 1 -0.16 0.02 0.09 0.24 0.12 0.01 -0.26 -0.23 -0.13 6 1 -0.16 -0.02 -0.09 0.24 -0.12 -0.01 0.26 -0.23 -0.13 7 6 0.00 -0.16 0.01 -0.02 0.02 -0.01 -0.04 0.15 -0.02 8 6 0.00 0.16 -0.01 -0.02 -0.02 0.01 0.04 0.15 -0.02 9 6 0.02 -0.03 0.00 0.08 0.10 -0.04 0.00 -0.05 0.01 10 6 0.02 0.03 0.00 0.08 -0.10 0.04 0.00 -0.05 0.01 11 1 -0.05 0.41 -0.12 -0.01 0.19 0.02 0.00 -0.41 0.01 12 1 -0.05 -0.41 0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 13 1 -0.19 -0.13 0.07 -0.43 -0.24 0.10 -0.14 -0.12 0.07 14 1 -0.19 0.13 -0.07 -0.43 0.24 -0.10 0.14 -0.12 0.07 15 1 -0.12 0.34 0.01 0.02 0.14 -0.01 0.04 -0.27 -0.01 16 1 -0.12 -0.34 -0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 31 32 33 A A A Frequencies -- 1358.4530 1786.2615 2655.9742 Red. masses -- 1.8087 8.9570 1.0760 Frc consts -- 1.9665 16.8385 4.4722 IR Inten -- 3.8542 0.5646 1.1737 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 -0.03 0.01 0.00 0.00 0.00 0.02 -0.05 2 6 0.08 0.06 0.03 -0.01 0.00 0.00 0.00 -0.02 0.05 3 1 -0.32 0.17 0.07 -0.01 0.01 0.00 0.15 0.10 0.42 4 1 -0.32 -0.17 -0.07 0.01 0.01 0.00 0.15 -0.10 -0.42 5 1 -0.35 -0.23 -0.10 0.02 0.01 0.01 -0.15 0.33 -0.22 6 1 -0.35 0.23 0.10 -0.02 0.01 0.01 -0.15 -0.33 0.22 7 6 -0.06 0.09 -0.02 0.05 -0.02 0.01 0.01 0.00 -0.02 8 6 -0.06 -0.09 0.02 -0.05 -0.02 0.01 0.01 0.00 0.02 9 6 0.06 0.10 -0.04 0.59 0.06 -0.03 0.00 0.00 0.00 10 6 0.06 -0.10 0.04 -0.59 0.06 -0.03 0.00 0.00 0.00 11 1 -0.03 -0.18 -0.02 0.01 -0.21 0.11 -0.19 -0.01 0.04 12 1 -0.03 0.18 0.02 -0.01 -0.21 0.11 -0.19 0.01 -0.04 13 1 -0.27 -0.14 0.05 0.12 -0.24 0.09 0.01 -0.02 0.01 14 1 -0.27 0.14 -0.05 -0.12 -0.24 0.09 0.01 0.01 -0.01 15 1 0.01 -0.11 0.00 0.00 -0.07 -0.03 0.01 0.00 0.28 16 1 0.01 0.11 0.00 0.00 -0.07 -0.03 0.01 0.00 -0.28 34 35 36 A A A Frequencies -- 2667.1398 2675.5286 2688.3135 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5777 7.1258 94.2639 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 -0.02 0.05 2 6 0.00 0.01 -0.03 0.00 -0.01 0.03 0.00 -0.02 0.05 3 1 0.09 0.05 0.24 0.07 0.05 0.20 -0.15 -0.10 -0.39 4 1 -0.09 0.05 0.24 0.07 -0.05 -0.20 0.15 -0.10 -0.39 5 1 0.07 -0.16 0.10 -0.09 0.21 -0.14 -0.16 0.35 -0.23 6 1 -0.07 -0.16 0.10 -0.09 -0.21 0.14 0.16 0.35 -0.23 7 6 -0.03 0.00 0.04 -0.03 0.00 0.04 -0.02 0.00 0.02 8 6 0.03 0.00 0.04 -0.03 0.00 -0.04 0.02 0.00 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.37 0.01 -0.09 0.39 0.01 -0.09 0.23 0.01 -0.06 12 1 -0.37 0.01 -0.09 0.39 -0.01 0.09 -0.23 0.01 -0.06 13 1 0.02 -0.03 0.01 -0.03 0.04 -0.01 0.02 -0.02 0.01 14 1 -0.02 -0.03 0.01 -0.03 -0.04 0.01 -0.02 -0.02 0.01 15 1 -0.03 0.00 -0.49 -0.03 0.00 -0.46 -0.02 0.00 -0.23 16 1 0.03 0.00 -0.49 -0.03 0.00 0.46 0.02 0.00 -0.23 37 38 39 A A A Frequencies -- 2739.9558 2741.0029 2741.6125 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6611 43.8193 35.2432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.01 0.00 0.01 0.01 -0.02 -0.03 -0.01 2 6 -0.03 0.03 0.01 0.00 -0.01 -0.01 0.02 -0.03 -0.01 3 1 0.15 0.08 0.45 -0.03 -0.02 -0.09 0.15 0.08 0.45 4 1 0.15 -0.08 -0.45 -0.03 0.02 0.09 -0.15 0.08 0.45 5 1 0.16 -0.38 0.29 -0.02 0.04 -0.04 -0.15 0.35 -0.27 6 1 0.16 0.38 -0.29 -0.02 -0.04 0.04 0.15 0.35 -0.27 7 6 -0.01 0.01 0.00 -0.04 0.00 -0.02 -0.01 -0.01 -0.01 8 6 -0.01 -0.01 0.00 -0.04 0.00 0.02 0.01 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.11 0.01 -0.03 0.51 0.02 -0.16 0.12 0.00 -0.04 12 1 0.11 -0.01 0.03 0.51 -0.02 0.16 -0.12 0.00 -0.04 13 1 0.01 -0.01 0.00 0.01 -0.02 0.01 -0.01 0.01 -0.01 14 1 0.01 0.01 0.00 0.01 0.02 -0.01 0.01 0.01 -0.01 15 1 0.00 0.00 0.04 0.00 0.00 0.45 0.00 0.00 0.16 16 1 0.00 0.00 -0.04 0.00 0.00 -0.45 0.00 0.00 0.16 40 41 42 A A A Frequencies -- 2742.4810 2755.2094 2768.3259 Red. masses -- 1.0472 1.0695 1.0802 Frc consts -- 4.6405 4.7835 4.8772 IR Inten -- 14.2211 73.0368 55.4438 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.03 -0.02 -0.11 0.00 0.00 0.00 0.01 0.00 0.02 4 1 0.03 -0.02 -0.11 0.00 0.00 0.00 -0.01 0.00 0.02 5 1 0.05 -0.13 0.10 0.00 -0.01 0.00 -0.01 0.01 -0.01 6 1 -0.05 -0.13 0.10 0.00 0.01 0.00 0.01 0.01 -0.01 7 6 -0.04 0.00 -0.02 0.00 0.00 -0.01 0.01 0.00 0.00 8 6 0.04 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 0.00 9 6 0.00 0.01 0.00 0.03 -0.04 0.02 -0.03 0.04 -0.02 10 6 0.00 0.01 0.00 0.03 0.04 -0.02 0.03 0.04 -0.02 11 1 0.50 0.01 -0.15 -0.01 0.00 0.00 -0.07 0.00 0.02 12 1 -0.49 0.02 -0.15 -0.01 0.00 0.00 0.07 0.00 0.02 13 1 0.03 -0.04 0.02 -0.39 0.54 -0.22 0.39 -0.54 0.22 14 1 -0.03 -0.04 0.02 -0.39 -0.54 0.22 -0.39 -0.54 0.22 15 1 0.00 0.00 0.43 0.00 0.00 0.05 0.00 0.00 0.00 16 1 0.00 0.00 0.43 0.00 0.00 -0.05 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 391.58135 392.26203 699.44774 X 0.00178 1.00000 0.00000 Y 0.99999 -0.00178 -0.00316 Z 0.00316 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22119 0.22081 0.12383 Rotational constants (GHZ): 4.60885 4.60086 2.58024 1 imaginary frequencies ignored. Zero-point vibrational energy 355293.5 (Joules/Mol) 84.91718 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 244.78 527.93 649.88 730.55 979.29 (Kelvin) 1074.22 1117.68 1310.25 1313.64 1351.42 1420.66 1423.63 1509.03 1546.96 1608.12 1644.72 1665.87 1675.13 1688.18 1693.57 1785.08 1810.67 1831.09 1838.68 1843.30 1852.96 1871.20 1903.39 1927.95 1954.51 2570.03 3821.35 3837.41 3849.48 3867.88 3942.18 3943.69 3944.56 3945.81 3964.13 3983.00 Zero-point correction= 0.135324 (Hartree/Particle) Thermal correction to Energy= 0.140414 Thermal correction to Enthalpy= 0.141358 Thermal correction to Gibbs Free Energy= 0.106964 Sum of electronic and zero-point Energies= 0.133544 Sum of electronic and thermal Energies= 0.138633 Sum of electronic and thermal Enthalpies= 0.139577 Sum of electronic and thermal Free Energies= 0.105183 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.111 20.065 72.388 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.177 Vibrational 86.333 14.103 7.082 Vibration 1 0.625 1.879 2.434 Vibration 2 0.740 1.540 1.093 Vibration 3 0.810 1.357 0.791 Vibration 4 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.631266D-49 -49.199788 -113.286698 Total V=0 0.110883D+14 13.044867 30.036916 Vib (Bot) 0.184074D-61 -61.735008 -142.150110 Vib (Bot) 1 0.118448D+01 0.073529 0.169306 Vib (Bot) 2 0.497205D+00 -0.303464 -0.698752 Vib (Bot) 3 0.379135D+00 -0.421206 -0.969862 Vib (Bot) 4 0.321449D+00 -0.492887 -1.134915 Vib (V=0) 0.323330D+01 0.509646 1.173504 Vib (V=0) 1 0.178569D+01 0.251806 0.579805 Vib (V=0) 2 0.120513D+01 0.081035 0.186590 Vib (V=0) 3 0.112749D+01 0.052113 0.119994 Vib (V=0) 4 0.109442D+01 0.039182 0.090220 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117334D+06 5.069423 11.672778 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037593 0.000025154 0.000008049 2 6 -0.000037820 -0.000024786 0.000007925 3 1 0.000002403 -0.000003569 -0.000015753 4 1 0.000002384 0.000003541 -0.000015757 5 1 0.000008987 -0.000004338 0.000006926 6 1 0.000008977 0.000004259 0.000006948 7 6 0.000016779 -0.000095093 -0.000000631 8 6 0.000017855 0.000094922 -0.000000642 9 6 0.000050704 0.000060395 0.000013143 10 6 0.000050102 -0.000060916 0.000013099 11 1 0.000002703 0.000051246 -0.000024129 12 1 0.000002148 -0.000051257 -0.000024191 13 1 -0.000024854 -0.000016902 -0.000001870 14 1 -0.000024691 0.000017152 -0.000001887 15 1 -0.000019065 -0.000004837 0.000014389 16 1 -0.000019018 0.000005028 0.000014381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095093 RMS 0.000030930 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067605 RMS 0.000016152 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00009 0.00257 0.00759 0.01584 0.01699 Eigenvalues --- 0.02802 0.03003 0.03091 0.03261 0.03348 Eigenvalues --- 0.03451 0.03783 0.04395 0.06535 0.06653 Eigenvalues --- 0.07174 0.07498 0.07620 0.08535 0.09236 Eigenvalues --- 0.10095 0.10405 0.10470 0.14232 0.15534 Eigenvalues --- 0.16529 0.24311 0.24744 0.25319 0.25329 Eigenvalues --- 0.25404 0.25425 0.26118 0.27132 0.27487 Eigenvalues --- 0.27925 0.33252 0.34589 0.35932 0.37468 Eigenvalues --- 0.43486 0.71418 Eigenvalue 1 is -9.46D-05 should be greater than 0.000000 Eigenvector: D1 D2 D4 D3 D7 1 0.24197 0.23750 0.23750 0.23504 0.23504 D5 D6 D8 D9 D15 1 0.23303 0.23057 0.23057 0.22811 -0.16982 Angle between quadratic step and forces= 61.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011963 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91161 -0.00005 0.00000 -0.00011 -0.00011 2.91150 R2 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R3 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R4 2.91024 -0.00003 0.00000 -0.00013 -0.00013 2.91011 R5 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R6 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R7 2.91024 -0.00003 0.00000 -0.00014 -0.00014 2.91010 R8 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R9 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R10 2.09926 0.00002 0.00000 0.00006 0.00006 2.09931 R11 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R12 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R13 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 R14 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 R15 2.04905 0.00003 0.00000 0.00012 0.00012 2.04916 R16 2.04905 0.00003 0.00000 0.00011 0.00011 2.04916 A1 1.89688 0.00000 0.00000 0.00001 0.00001 1.89689 A2 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A3 2.00240 -0.00001 0.00000 -0.00002 -0.00002 2.00238 A4 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A5 1.89400 0.00000 0.00000 0.00001 0.00001 1.89400 A6 1.90170 0.00001 0.00000 0.00006 0.00006 1.90177 A7 1.89689 0.00000 0.00000 0.00002 0.00002 1.89690 A8 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A9 2.00239 -0.00001 0.00000 -0.00003 -0.00003 2.00236 A10 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A11 1.89399 0.00000 0.00000 0.00000 0.00000 1.89400 A12 1.90171 0.00001 0.00000 0.00007 0.00007 1.90178 A13 1.95124 0.00001 0.00000 0.00004 0.00004 1.95128 A14 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91277 A15 1.91130 0.00001 0.00000 0.00020 0.00020 1.91150 A16 1.93876 0.00000 0.00000 -0.00004 -0.00004 1.93872 A17 1.89650 -0.00001 0.00000 -0.00015 -0.00015 1.89635 A18 1.85024 0.00000 0.00000 0.00005 0.00005 1.85029 A19 1.95127 0.00001 0.00000 0.00007 0.00007 1.95134 A20 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91276 A21 1.91129 0.00001 0.00000 0.00019 0.00019 1.91148 A22 1.93875 0.00000 0.00000 -0.00004 -0.00004 1.93871 A23 1.89649 -0.00001 0.00000 -0.00016 -0.00016 1.89633 A24 1.85024 0.00000 0.00000 0.00004 0.00004 1.85028 A25 2.09103 0.00000 0.00000 -0.00004 -0.00004 2.09099 A26 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 A27 2.15210 0.00000 0.00000 0.00004 0.00004 2.15213 A28 2.09102 0.00000 0.00000 -0.00005 -0.00005 2.09097 A29 2.04006 0.00000 0.00000 0.00001 0.00001 2.04007 A30 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 D1 0.00014 0.00000 0.00000 0.00014 0.00014 0.00029 D2 -2.01342 0.00000 0.00000 0.00016 0.00016 -2.01326 D3 2.12349 0.00000 0.00000 0.00014 0.00014 2.12363 D4 2.01370 0.00000 0.00000 0.00012 0.00012 2.01382 D5 0.00014 0.00000 0.00000 0.00014 0.00014 0.00028 D6 -2.14614 0.00000 0.00000 0.00011 0.00011 -2.14603 D7 -2.12321 0.00000 0.00000 0.00014 0.00014 -2.12307 D8 2.14641 0.00000 0.00000 0.00016 0.00016 2.14657 D9 0.00014 0.00000 0.00000 0.00013 0.00013 0.00027 D10 0.68618 0.00001 0.00000 -0.00006 -0.00006 0.68612 D11 2.84372 0.00000 0.00000 -0.00013 -0.00013 2.84358 D12 -1.41667 0.00001 0.00000 -0.00003 -0.00003 -1.41670 D13 -1.43875 0.00000 0.00000 -0.00006 -0.00006 -1.43881 D14 0.71879 0.00000 0.00000 -0.00014 -0.00014 0.71865 D15 2.74159 0.00001 0.00000 -0.00003 -0.00003 2.74156 D16 2.83888 0.00000 0.00000 -0.00010 -0.00010 2.83878 D17 -1.28677 -0.00001 0.00000 -0.00017 -0.00017 -1.28694 D18 0.73602 0.00000 0.00000 -0.00006 -0.00006 0.73596 D19 -0.68638 -0.00001 0.00000 -0.00014 -0.00014 -0.68652 D20 -2.84391 0.00000 0.00000 -0.00005 -0.00005 -2.84396 D21 1.41647 -0.00001 0.00000 -0.00017 -0.00017 1.41630 D22 1.43854 0.00000 0.00000 -0.00014 -0.00014 1.43841 D23 -0.71898 0.00000 0.00000 -0.00005 -0.00005 -0.71904 D24 -2.74179 -0.00001 0.00000 -0.00017 -0.00017 -2.74196 D25 -2.83907 0.00000 0.00000 -0.00010 -0.00010 -2.83917 D26 1.28659 0.00001 0.00000 -0.00001 -0.00001 1.28657 D27 -0.73622 0.00000 0.00000 -0.00013 -0.00013 -0.73635 D28 0.72525 0.00001 0.00000 0.00005 0.00005 0.72530 D29 -2.41996 0.00000 0.00000 -0.00021 -0.00021 -2.42018 D30 2.86810 0.00000 0.00000 -0.00006 -0.00006 2.86804 D31 -0.27711 0.00000 0.00000 -0.00033 -0.00033 -0.27744 D32 -1.38622 0.00000 0.00000 -0.00012 -0.00012 -1.38634 D33 1.75176 -0.00001 0.00000 -0.00038 -0.00038 1.75137 D34 -0.72521 -0.00001 0.00000 -0.00001 -0.00001 -0.72522 D35 2.42001 0.00000 0.00000 0.00027 0.00027 2.42028 D36 -2.86807 0.00000 0.00000 0.00009 0.00009 -2.86798 D37 0.27715 0.00000 0.00000 0.00037 0.00037 0.27752 D38 1.38626 0.00000 0.00000 0.00016 0.00016 1.38642 D39 -1.75170 0.00001 0.00000 0.00044 0.00044 -1.75126 D40 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D41 -3.13772 0.00001 0.00000 0.00030 0.00030 -3.13742 D42 3.13774 -0.00001 0.00000 -0.00028 -0.00028 3.13745 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000437 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-4.835852D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5408 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1076 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1057 -DE/DX = 0.0 ! ! R4 R(1,8) 1.54 -DE/DX = 0.0 ! ! R5 R(2,4) 1.1076 -DE/DX = 0.0 ! ! R6 R(2,5) 1.1057 -DE/DX = 0.0 ! ! R7 R(2,7) 1.54 -DE/DX = 0.0 ! ! R8 R(7,10) 1.5003 -DE/DX = 0.0 ! ! R9 R(7,11) 1.106 -DE/DX = 0.0001 ! ! R10 R(7,15) 1.1109 -DE/DX = 0.0 ! ! R11 R(8,9) 1.5003 -DE/DX = 0.0 ! ! R12 R(8,12) 1.106 -DE/DX = 0.0001 ! ! R13 R(8,16) 1.1109 -DE/DX = 0.0 ! ! R14 R(9,10) 1.3377 -DE/DX = -0.0001 ! ! R15 R(9,13) 1.0843 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0843 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6834 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.6461 -DE/DX = 0.0 ! ! A3 A(2,1,8) 114.7292 -DE/DX = 0.0 ! ! A4 A(3,1,6) 105.9342 -DE/DX = 0.0 ! ! A5 A(3,1,8) 108.518 -DE/DX = 0.0 ! ! A6 A(6,1,8) 108.9597 -DE/DX = 0.0 ! ! A7 A(1,2,4) 108.6836 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.6461 -DE/DX = 0.0 ! ! A9 A(1,2,7) 114.7286 -DE/DX = 0.0 ! ! A10 A(4,2,5) 105.9343 -DE/DX = 0.0 ! ! A11 A(4,2,7) 108.5179 -DE/DX = 0.0 ! ! A12 A(5,2,7) 108.9601 -DE/DX = 0.0 ! ! A13 A(2,7,10) 111.798 -DE/DX = 0.0 ! ! A14 A(2,7,11) 109.5989 -DE/DX = 0.0 ! ! A15 A(2,7,15) 109.5095 -DE/DX = 0.0 ! ! A16 A(10,7,11) 111.0827 -DE/DX = 0.0 ! ! A17 A(10,7,15) 108.6616 -DE/DX = 0.0 ! ! A18 A(11,7,15) 106.011 -DE/DX = 0.0 ! ! A19 A(1,8,9) 111.7996 -DE/DX = 0.0 ! ! A20 A(1,8,12) 109.5986 -DE/DX = 0.0 ! ! A21 A(1,8,16) 109.5091 -DE/DX = 0.0 ! ! A22 A(9,8,12) 111.0824 -DE/DX = 0.0 ! ! A23 A(9,8,16) 108.6609 -DE/DX = 0.0 ! ! A24 A(12,8,16) 106.0108 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.8071 -DE/DX = 0.0 ! ! A26 A(8,9,13) 116.8866 -DE/DX = 0.0 ! ! A27 A(10,9,13) 123.306 -DE/DX = 0.0 ! ! A28 A(7,10,9) 119.8066 -DE/DX = 0.0 ! ! A29 A(7,10,14) 116.8869 -DE/DX = 0.0 ! ! A30 A(9,10,14) 123.3061 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0083 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -115.3605 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) 121.667 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 115.3767 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) 0.008 -DE/DX = 0.0 ! ! D6 D(6,1,2,7) -122.9646 -DE/DX = 0.0 ! ! D7 D(8,1,2,4) -121.6509 -DE/DX = 0.0 ! ! D8 D(8,1,2,5) 122.9803 -DE/DX = 0.0 ! ! D9 D(8,1,2,7) 0.0078 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 39.3152 -DE/DX = 0.0 ! ! D11 D(2,1,8,12) 162.933 -DE/DX = 0.0 ! ! D12 D(2,1,8,16) -81.1694 -DE/DX = 0.0 ! ! D13 D(3,1,8,9) -82.4341 -DE/DX = 0.0 ! ! D14 D(3,1,8,12) 41.1837 -DE/DX = 0.0 ! ! D15 D(3,1,8,16) 157.0813 -DE/DX = 0.0 ! ! D16 D(6,1,8,9) 162.6556 -DE/DX = 0.0 ! ! D17 D(6,1,8,12) -73.7266 -DE/DX = 0.0 ! ! D18 D(6,1,8,16) 42.171 -DE/DX = 0.0 ! ! D19 D(1,2,7,10) -39.3266 -DE/DX = 0.0 ! ! D20 D(1,2,7,11) -162.9438 -DE/DX = 0.0 ! ! D21 D(1,2,7,15) 81.158 -DE/DX = 0.0 ! ! D22 D(4,2,7,10) 82.4225 -DE/DX = 0.0 ! ! D23 D(4,2,7,11) -41.1947 -DE/DX = 0.0 ! ! D24 D(4,2,7,15) -157.0929 -DE/DX = 0.0 ! ! D25 D(5,2,7,10) -162.6669 -DE/DX = 0.0 ! ! D26 D(5,2,7,11) 73.7159 -DE/DX = 0.0 ! ! D27 D(5,2,7,15) -42.1823 -DE/DX = 0.0 ! ! D28 D(2,7,10,9) 41.5535 -DE/DX = 0.0 ! ! D29 D(2,7,10,14) -138.6536 -DE/DX = 0.0 ! ! D30 D(11,7,10,9) 164.33 -DE/DX = 0.0 ! ! D31 D(11,7,10,14) -15.8772 -DE/DX = 0.0 ! ! D32 D(15,7,10,9) -79.4246 -DE/DX = 0.0 ! ! D33 D(15,7,10,14) 100.3683 -DE/DX = 0.0 ! ! D34 D(1,8,9,10) -41.5514 -DE/DX = 0.0 ! ! D35 D(1,8,9,13) 138.6566 -DE/DX = 0.0 ! ! D36 D(12,8,9,10) -164.3285 -DE/DX = 0.0 ! ! D37 D(12,8,9,13) 15.8795 -DE/DX = 0.0 ! ! D38 D(16,8,9,10) 79.4268 -DE/DX = 0.0 ! ! D39 D(16,8,9,13) -100.3651 -DE/DX = 0.0 ! ! D40 D(8,9,10,7) 0.001 -DE/DX = 0.0 ! ! D41 D(8,9,10,14) -179.7779 -DE/DX = 0.0 ! ! D42 D(13,9,10,7) 179.779 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 21:56:35 2018.