Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6080. 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 02-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 1\EX1_OPTPRODUCTPM6.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; ----------------- EX1_OPTPRODUCTPM6 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.6713 1.71296 0. H -1.47226 1.33847 0.66384 H -0.92711 1.35678 -1.01716 C -0.67375 3.25387 0.00059 H -0.93172 3.60998 -1.01604 H -1.47526 3.62529 0.66551 C 0.66335 3.89392 0.41935 H 0.75036 3.88121 1.52711 H 0.67507 4.95988 0.12411 C 1.83281 3.15602 -0.16425 H 2.64196 3.75467 -0.56713 C 1.83482 1.81818 -0.1641 H 2.64576 1.22186 -0.56683 C 0.66748 1.07697 0.41953 H 0.75408 1.0904 1.52731 H 0.68246 0.01093 0.12473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 estimate D2E/DX2 ! ! R2 R(1,3) 1.1077 estimate D2E/DX2 ! ! R3 R(1,4) 1.5409 estimate D2E/DX2 ! ! R4 R(1,14) 1.5404 estimate D2E/DX2 ! ! R5 R(4,5) 1.1077 estimate D2E/DX2 ! ! R6 R(4,6) 1.1057 estimate D2E/DX2 ! ! R7 R(4,7) 1.5404 estimate D2E/DX2 ! ! R8 R(7,8) 1.1112 estimate D2E/DX2 ! ! R9 R(7,9) 1.1062 estimate D2E/DX2 ! ! R10 R(7,10) 1.5009 estimate D2E/DX2 ! ! R11 R(10,11) 1.0842 estimate D2E/DX2 ! ! R12 R(10,12) 1.3378 estimate D2E/DX2 ! ! R13 R(12,13) 1.0842 estimate D2E/DX2 ! ! R14 R(12,14) 1.5009 estimate D2E/DX2 ! ! R15 R(14,15) 1.1112 estimate D2E/DX2 ! ! R16 R(14,16) 1.1061 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.9697 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.7137 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.0407 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.7563 estimate D2E/DX2 ! ! A5 A(3,1,14) 108.5455 estimate D2E/DX2 ! ! A6 A(4,1,14) 114.4662 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.7548 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.7131 estimate D2E/DX2 ! ! A9 A(1,4,7) 114.4709 estimate D2E/DX2 ! ! A10 A(5,4,6) 105.969 estimate D2E/DX2 ! ! A11 A(5,4,7) 108.5469 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.0371 estimate D2E/DX2 ! ! A13 A(4,7,8) 109.5238 estimate D2E/DX2 ! ! A14 A(4,7,9) 109.6972 estimate D2E/DX2 ! ! A15 A(4,7,10) 111.4908 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.0374 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.7224 estimate D2E/DX2 ! ! A18 A(9,7,10) 111.2069 estimate D2E/DX2 ! ! A19 A(7,10,11) 117.0353 estimate D2E/DX2 ! ! A20 A(7,10,12) 119.5224 estimate D2E/DX2 ! ! A21 A(11,10,12) 123.4422 estimate D2E/DX2 ! ! A22 A(10,12,13) 123.4432 estimate D2E/DX2 ! ! A23 A(10,12,14) 119.5195 estimate D2E/DX2 ! ! A24 A(13,12,14) 117.0372 estimate D2E/DX2 ! ! A25 A(1,14,12) 111.4788 estimate D2E/DX2 ! ! A26 A(1,14,15) 109.5265 estimate D2E/DX2 ! ! A27 A(1,14,16) 109.6995 estimate D2E/DX2 ! ! A28 A(12,14,15) 108.727 estimate D2E/DX2 ! ! A29 A(12,14,16) 111.209 estimate D2E/DX2 ! ! A30 A(15,14,16) 106.0385 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -115.4306 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0557 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 122.9953 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 0.0578 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 115.544 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -121.5164 estimate D2E/DX2 ! ! D7 D(14,1,4,5) 121.628 estimate D2E/DX2 ! ! D8 D(14,1,4,6) -122.8857 estimate D2E/DX2 ! ! D9 D(14,1,4,7) 0.0539 estimate D2E/DX2 ! ! D10 D(2,1,14,12) -163.7995 estimate D2E/DX2 ! ! D11 D(2,1,14,15) -43.4272 estimate D2E/DX2 ! ! D12 D(2,1,14,16) 72.5709 estimate D2E/DX2 ! ! D13 D(3,1,14,12) 81.1905 estimate D2E/DX2 ! ! D14 D(3,1,14,15) -158.4372 estimate D2E/DX2 ! ! D15 D(3,1,14,16) -42.4391 estimate D2E/DX2 ! ! D16 D(4,1,14,12) -40.4954 estimate D2E/DX2 ! ! D17 D(4,1,14,15) 79.877 estimate D2E/DX2 ! ! D18 D(4,1,14,16) -164.1249 estimate D2E/DX2 ! ! D19 D(1,4,7,8) -79.9557 estimate D2E/DX2 ! ! D20 D(1,4,7,9) 164.0504 estimate D2E/DX2 ! ! D21 D(1,4,7,10) 40.4169 estimate D2E/DX2 ! ! D22 D(5,4,7,8) 158.3563 estimate D2E/DX2 ! ! D23 D(5,4,7,9) 42.3624 estimate D2E/DX2 ! ! D24 D(5,4,7,10) -81.2712 estimate D2E/DX2 ! ! D25 D(6,4,7,8) 43.3483 estimate D2E/DX2 ! ! D26 D(6,4,7,9) -72.6457 estimate D2E/DX2 ! ! D27 D(6,4,7,10) 163.7208 estimate D2E/DX2 ! ! D28 D(4,7,10,11) 137.3642 estimate D2E/DX2 ! ! D29 D(4,7,10,12) -42.7354 estimate D2E/DX2 ! ! D30 D(8,7,10,11) -101.7935 estimate D2E/DX2 ! ! D31 D(8,7,10,12) 78.1069 estimate D2E/DX2 ! ! D32 D(9,7,10,11) 14.5909 estimate D2E/DX2 ! ! D33 D(9,7,10,12) -165.5087 estimate D2E/DX2 ! ! D34 D(7,10,12,13) -179.8934 estimate D2E/DX2 ! ! D35 D(7,10,12,14) 0.0075 estimate D2E/DX2 ! ! D36 D(11,10,12,13) 0.0003 estimate D2E/DX2 ! ! D37 D(11,10,12,14) 179.9011 estimate D2E/DX2 ! ! D38 D(10,12,14,1) 42.7492 estimate D2E/DX2 ! ! D39 D(10,12,14,15) -78.0918 estimate D2E/DX2 ! ! D40 D(10,12,14,16) 165.5184 estimate D2E/DX2 ! ! D41 D(13,12,14,1) -137.3436 estimate D2E/DX2 ! ! D42 D(13,12,14,15) 101.8153 estimate D2E/DX2 ! ! D43 D(13,12,14,16) -14.5745 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 -0.671296 1.712963 0.000000 2 1 0 -1.472259 1.338473 0.663841 3 1 0 -0.927112 1.356783 -1.017163 4 6 0 -0.673748 3.253867 0.000593 5 1 0 -0.931724 3.609982 -1.016043 6 1 0 -1.475258 3.625286 0.665505 7 6 0 0.663353 3.893919 0.419345 8 1 0 0.750356 3.881207 1.527110 9 1 0 0.675073 4.959877 0.124106 10 6 0 1.832811 3.156019 -0.164250 11 1 0 2.641965 3.754672 -0.567126 12 6 0 1.834824 1.818183 -0.164097 13 1 0 2.645765 1.221862 -0.566826 14 6 0 0.667480 1.076967 0.419532 15 1 0 0.754078 1.090403 1.527314 16 1 0 0.682457 0.010933 0.124726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105653 0.000000 3 H 1.107667 1.767285 0.000000 4 C 1.540906 2.178589 2.167706 0.000000 5 H 2.167682 2.876446 2.253204 1.107663 0.000000 6 H 2.178585 2.286816 2.877141 1.105657 1.767277 7 C 2.591082 3.339300 3.321173 1.540409 2.164539 8 H 3.009060 3.485792 3.957264 2.179881 3.061141 9 H 3.517181 4.244634 4.105092 2.178312 2.388295 10 C 2.894813 3.861696 3.403217 2.513879 2.928188 11 H 3.932926 4.927488 4.323276 3.401039 3.604680 12 C 2.513690 3.442732 2.927269 2.895038 3.404430 13 H 3.400789 4.299565 3.603673 3.933214 4.324736 14 C 1.540396 2.169460 2.164512 2.591003 3.321821 15 H 2.179899 2.400771 3.061327 3.008345 3.957129 16 H 2.178327 2.587626 2.388710 3.517289 4.106104 6 7 8 9 10 6 H 0.000000 7 C 2.169427 0.000000 8 H 2.400253 1.111249 0.000000 9 H 2.588082 1.106151 1.771332 0.000000 10 C 3.442677 1.500904 2.135019 2.162732 0.000000 11 H 4.299726 2.215270 2.824893 2.408108 1.084170 12 C 3.861412 2.453860 2.879639 3.361298 1.337838 13 H 4.927263 3.470213 3.879337 4.281795 2.136334 14 C 3.338526 2.816955 3.016183 3.894140 2.453825 15 H 3.484004 3.015879 2.790806 4.116803 2.879553 16 H 4.244022 3.894194 4.117076 4.948950 3.361307 11 12 13 14 15 11 H 0.000000 12 C 2.136328 0.000000 13 H 2.532813 1.084165 0.000000 14 C 3.470186 1.500905 2.215290 0.000000 15 H 3.879320 2.135075 2.825099 1.111243 0.000000 16 H 4.281812 2.162758 2.408147 1.106148 1.771338 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 0.769170 -1.212962 -0.181288 2 1 0 1.141550 -2.058134 0.426567 3 1 0 1.124799 -1.399978 -1.213508 4 6 0 -0.771735 -1.211517 -0.180750 5 1 0 -1.128405 -1.398907 -1.212539 6 1 0 -1.145263 -2.055405 0.428190 7 6 0 -1.408417 0.095668 0.327937 8 1 0 -1.395594 0.107166 1.439052 9 1 0 -2.474312 0.130142 0.034254 10 6 0 -0.667478 1.300192 -0.174900 11 1 0 -1.264025 2.136376 -0.521819 12 6 0 0.670359 1.298777 -0.174708 13 1 0 1.268786 2.133685 -0.521447 14 6 0 1.408537 0.092586 0.328197 15 1 0 1.395210 0.103745 1.439304 16 1 0 2.474635 0.124841 0.035012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174480 4.6014136 2.5922144 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.453521518432 -2.292165127893 -0.342583929636 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.157216649825 -3.889309208939 0.806094145260 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 2.125561962659 -2.645575928638 -2.293198413318 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -1.458367483845 -2.289435118019 -0.341567667402 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.132375641113 -2.643551818238 -2.291367418692 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 -2.164234330621 -3.884151817461 0.809162542307 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 -2.661521816987 0.180787022514 0.619710232339 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 -2.637290449780 0.202513494029 2.719414358591 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 18 - 18 -4.675771475480 0.245932998360 0.064731200522 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 C10 Shell 10 SP 6 bf 19 - 22 -1.261350606834 2.457006886162 -0.330512245062 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 23 - 23 -2.388661047217 4.037165184168 -0.986094960490 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 C12 Shell 12 SP 6 bf 24 - 27 1.266794481806 2.454332451489 -0.330150317199 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 H13 Shell 13 S 6 bf 28 - 28 2.397658866548 4.032079764884 -0.985391679865 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.661748508070 0.174962711971 0.620203161387 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.636565522190 0.196049498162 2.719890950404 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 4.676382339137 0.235914876334 0.066163868716 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 146.5310499561 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) = -0.175956019393E-02 A.U. after 12 cycles NFock= 11 Conv=0.25D-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 -0.94665 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49759 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 -0.94665 -0.94485 -0.79657 -0.75800 1 1 C 1S 0.35590 -0.24414 -0.38439 -0.19746 -0.34967 2 1PX -0.04887 -0.14724 0.07146 0.14418 -0.18685 3 1PY 0.07725 -0.07729 0.06874 0.15877 0.06368 4 1PZ 0.02092 -0.02816 0.00590 0.09470 0.00603 5 2 H 1S 0.13508 -0.11447 -0.18909 -0.10174 -0.22193 6 3 H 1S 0.14181 -0.11479 -0.17181 -0.12884 -0.20129 7 4 C 1S 0.35587 0.24462 -0.38413 -0.19740 0.34968 8 1PX 0.04904 -0.14700 -0.07148 -0.14385 -0.18697 9 1PY 0.07716 0.07752 0.06896 0.15907 -0.06338 10 1PZ 0.02085 0.02815 0.00598 0.09468 -0.00584 11 5 H 1S 0.14179 0.11502 -0.17173 -0.12882 0.20130 12 6 H 1S 0.13509 0.11469 -0.18895 -0.10166 0.22195 13 7 C 1S 0.35651 0.46410 0.01537 0.36620 -0.07453 14 1PX 0.09304 -0.02259 0.02437 -0.11226 0.00722 15 1PY -0.00576 -0.00911 0.18611 0.01393 -0.27834 16 1PZ -0.03845 -0.02570 -0.00135 0.08650 -0.01338 17 8 H 1S 0.14702 0.19285 0.00672 0.21386 -0.04129 18 9 H 1S 0.12727 0.22557 -0.00171 0.21338 -0.04063 19 10 C 1S 0.35198 0.19860 0.43303 -0.20305 -0.28101 20 1PX 0.07250 -0.15567 0.13531 -0.20218 0.20585 21 1PY -0.09558 -0.07825 0.05025 -0.16556 -0.01395 22 1PZ 0.03058 0.03012 0.00072 0.09868 -0.01283 23 11 H 1S 0.10901 0.10020 0.18298 -0.11906 -0.20158 24 12 C 1S 0.35199 -0.19912 0.43277 -0.20299 0.28110 25 1PX -0.07270 -0.15531 -0.13541 0.20184 0.20577 26 1PY -0.09544 0.07853 0.05063 -0.16601 0.01360 27 1PZ 0.03055 -0.03012 0.00064 0.09873 0.01289 28 13 H 1S 0.10902 -0.10041 0.18284 -0.11902 0.20163 29 14 C 1S 0.35654 -0.46406 0.01479 0.36627 0.07445 30 1PX -0.09305 -0.02254 -0.02399 0.11228 0.00778 31 1PY -0.00556 0.00892 0.18615 0.01372 0.27829 32 1PZ -0.03850 0.02574 -0.00129 0.08654 0.01353 33 15 H 1S 0.14703 -0.19281 0.00647 0.21389 0.04129 34 16 H 1S 0.12728 -0.22554 -0.00199 0.21343 0.04056 6 7 8 9 10 O O O O O Eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49759 1 1 C 1S 0.18362 -0.00158 0.00473 -0.00969 0.05815 2 1PX 0.07762 0.17075 -0.01443 -0.27404 0.00051 3 1PY -0.10734 -0.16669 -0.21316 -0.24828 -0.14090 4 1PZ -0.11350 -0.10005 0.38099 -0.17354 0.22259 5 2 H 1S 0.11630 0.08697 0.25453 -0.00325 0.20464 6 3 H 1S 0.18200 0.11931 -0.21736 0.07962 -0.10623 7 4 C 1S -0.18363 -0.00132 0.00436 -0.00976 -0.05829 8 1PX 0.07747 -0.17123 0.01444 0.27347 0.00005 9 1PY 0.10744 -0.16651 -0.21286 -0.24862 0.14068 10 1PZ 0.11252 -0.10020 0.38133 -0.17388 -0.22283 11 5 H 1S -0.18142 0.11972 -0.21765 0.07982 0.10637 12 6 H 1S -0.11657 0.08699 0.25439 -0.00364 -0.20461 13 7 C 1S 0.21333 0.02524 -0.01986 -0.01689 0.03643 14 1PX -0.12555 -0.33795 -0.00874 0.03508 -0.26069 15 1PY -0.06605 0.00949 -0.06228 0.39794 -0.00493 16 1PZ 0.22692 -0.05967 0.30932 0.15208 -0.36952 17 8 H 1S 0.24177 -0.02772 0.20161 0.10663 -0.25102 18 9 H 1S 0.13843 0.24052 -0.06020 -0.05337 0.28288 19 10 C 1S -0.26398 0.02309 0.01199 0.01779 -0.08352 20 1PX 0.17557 -0.23236 0.07905 -0.26573 0.03505 21 1PY -0.11806 0.29185 0.19488 -0.08131 -0.07728 22 1PZ 0.08037 -0.14156 0.07006 0.22653 -0.04243 23 11 H 1S -0.27102 0.27279 0.06092 0.02136 -0.09614 24 12 C 1S 0.26396 0.02273 0.01239 0.01794 0.08352 25 1PX 0.17632 0.23278 -0.07839 0.26557 0.03383 26 1PY 0.11777 0.29118 0.19530 -0.08168 0.07736 27 1PZ -0.08063 -0.14137 0.06984 0.22663 0.04246 28 13 H 1S 0.27129 0.27240 0.06140 0.02159 0.09564 29 14 C 1S -0.21325 0.02557 -0.02022 -0.01696 -0.03639 30 1PX -0.12486 0.33819 0.00837 -0.03451 -0.26038 31 1PY 0.06648 0.00869 -0.06248 0.39799 0.00475 32 1PZ -0.22758 -0.05923 0.30869 0.15270 0.36975 33 15 H 1S -0.24214 -0.02740 0.20104 0.10695 0.25128 34 16 H 1S -0.13800 0.24075 -0.06032 -0.05367 -0.28260 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 0.07525 -0.04090 0.02756 0.00126 -0.01903 2 1PX -0.31110 0.00499 -0.10373 0.02696 0.44091 3 1PY 0.23700 -0.27601 0.20671 0.24210 0.03277 4 1PZ 0.18980 0.04909 -0.25185 0.35143 -0.02766 5 2 H 1S -0.09808 0.16348 -0.24607 0.01437 0.08088 6 3 H 1S -0.19771 -0.01877 0.14722 -0.29489 0.12430 7 4 C 1S 0.07513 0.04096 0.02753 -0.00116 -0.01905 8 1PX 0.31167 0.00573 0.10391 0.02828 -0.44077 9 1PY 0.23663 0.27626 0.20631 -0.24227 0.03273 10 1PZ 0.18924 -0.04928 -0.25160 -0.35139 -0.02905 11 5 H 1S -0.19770 0.01863 0.14684 0.29454 0.12566 12 6 H 1S -0.09821 -0.16366 -0.24587 -0.01512 0.08061 13 7 C 1S 0.01273 0.09697 0.00561 -0.02404 -0.00272 14 1PX 0.13247 0.43092 -0.00033 -0.02638 0.32978 15 1PY -0.04920 0.00634 -0.17655 0.34544 -0.03053 16 1PZ -0.10424 -0.13761 0.31451 0.17507 0.03636 17 8 H 1S -0.07034 -0.04984 0.24703 0.13212 0.03630 18 9 H 1S -0.06870 -0.24444 -0.06389 -0.02123 -0.27854 19 10 C 1S -0.02809 0.03608 -0.06302 -0.01222 0.01179 20 1PX -0.35779 0.00393 0.10411 0.00171 -0.26173 21 1PY 0.10487 -0.27702 0.28736 -0.15085 0.01761 22 1PZ -0.14861 0.08755 0.04386 0.12876 0.08682 23 11 H 1S 0.23240 -0.17440 0.07773 -0.14618 0.12156 24 12 C 1S -0.02788 -0.03611 -0.06308 0.01213 0.01182 25 1PX 0.35813 0.00443 -0.10356 0.00090 0.26173 26 1PY 0.10429 0.27719 0.28726 0.15091 0.01780 27 1PZ -0.14843 -0.08759 0.04392 -0.12907 0.08635 28 13 H 1S 0.23264 0.17444 0.07745 0.14568 0.12224 29 14 C 1S 0.01264 -0.09692 0.00571 0.02408 -0.00263 30 1PX -0.13322 0.43087 -0.00015 -0.02577 -0.32997 31 1PY -0.04896 -0.00757 -0.17639 -0.34540 -0.03128 32 1PZ -0.10352 0.13778 0.31426 -0.17523 0.03578 33 15 H 1S -0.06980 0.04984 0.24693 -0.13217 0.03599 34 16 H 1S -0.06941 0.24449 -0.06376 0.02231 -0.27852 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 0.01005 0.05135 0.03905 0.11929 -0.14104 2 1PX 0.01331 0.00457 0.05164 0.10649 0.59322 3 1PY 0.24173 0.10352 0.07967 0.34541 0.08411 4 1PZ -0.27580 0.05969 0.03146 0.12566 0.03189 5 2 H 1S -0.28387 -0.01331 -0.01972 0.11476 -0.06950 6 3 H 1S 0.19648 -0.03909 -0.00746 0.07797 -0.05613 7 4 C 1S -0.01011 0.05134 -0.03904 0.11944 0.14084 8 1PX 0.01280 -0.00431 0.05146 -0.10530 0.59317 9 1PY -0.24173 0.10350 -0.07978 0.34569 -0.08569 10 1PZ 0.27581 0.05970 -0.03142 0.12545 -0.03237 11 5 H 1S -0.19621 -0.03917 0.00750 0.07815 0.05607 12 6 H 1S 0.28397 -0.01320 0.01969 0.11469 0.06941 13 7 C 1S 0.01470 -0.00829 0.01485 -0.06264 0.08405 14 1PX -0.01079 -0.04308 0.01606 -0.05652 0.18867 15 1PY 0.24089 -0.04608 -0.01451 0.48058 -0.05489 16 1PZ -0.20941 -0.17943 0.00340 0.04643 -0.08368 17 8 H 1S -0.16841 -0.18280 0.11110 -0.00160 0.01143 18 9 H 1S 0.07102 0.07938 -0.03232 -0.01474 0.15956 19 10 C 1S 0.01726 0.00422 -0.00509 -0.08128 -0.04966 20 1PX -0.02418 0.01105 0.00152 0.07943 0.13163 21 1PY -0.25930 0.23582 -0.25882 0.19525 0.09189 22 1PZ 0.08866 0.59122 -0.63789 -0.10973 0.01979 23 11 H 1S -0.18567 -0.01111 0.00558 -0.12866 0.07294 24 12 C 1S -0.01728 0.00423 0.00511 -0.08126 0.04952 25 1PX -0.02370 -0.01072 0.00190 -0.07898 0.13134 26 1PY 0.25934 0.23583 0.25879 0.19540 -0.09198 27 1PZ -0.08874 0.59123 0.63790 -0.10976 -0.01979 28 13 H 1S 0.18561 -0.01112 -0.00557 -0.12867 -0.07292 29 14 C 1S -0.01475 -0.00828 -0.01486 -0.06265 -0.08377 30 1PX -0.01123 0.04301 0.01611 0.05760 0.18841 31 1PY -0.24081 -0.04615 0.01446 0.48050 0.05421 32 1PZ 0.20942 -0.17938 -0.00338 0.04664 0.08342 33 15 H 1S 0.16847 -0.18276 -0.11108 -0.00161 -0.01119 34 16 H 1S -0.07092 0.07932 0.03229 -0.01483 -0.15955 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 -0.09752 0.15066 0.24571 -0.02969 0.03739 2 1PX -0.05683 0.05723 -0.23878 -0.00061 -0.11064 3 1PY -0.18533 0.30857 0.24146 -0.16685 0.06290 4 1PZ -0.13832 0.10314 0.15691 0.33481 -0.15787 5 2 H 1S 0.04917 0.06391 -0.02734 -0.31409 0.15037 6 3 H 1S -0.10130 0.00836 0.09369 0.34266 -0.14304 7 4 C 1S -0.09767 -0.15063 -0.24575 -0.02946 -0.03744 8 1PX 0.05584 0.05659 -0.23935 0.00053 -0.11060 9 1PY -0.18548 -0.30883 -0.24127 -0.16635 -0.06212 10 1PZ -0.13815 -0.10276 -0.15616 0.33553 0.15715 11 5 H 1S -0.10133 -0.00825 -0.09325 0.34304 0.14230 12 6 H 1S 0.04914 -0.06409 0.02702 -0.31449 -0.14950 13 7 C 1S 0.24752 0.01283 0.17489 0.05650 -0.03188 14 1PX 0.30827 -0.02643 0.25129 0.20287 0.21228 15 1PY 0.08564 -0.47944 -0.00673 0.04235 -0.00872 16 1PZ -0.28471 0.00486 -0.23110 0.11920 0.31592 17 8 H 1S 0.12173 -0.01640 0.11454 -0.18883 -0.31355 18 9 H 1S 0.03437 -0.02421 0.03974 0.19722 0.32352 19 10 C 1S -0.16964 0.15897 -0.07290 -0.05298 0.12193 20 1PX 0.12812 -0.20841 0.28893 0.03415 0.18687 21 1PY 0.31266 -0.19968 0.14485 0.05175 -0.10231 22 1PZ -0.09866 0.14308 0.00430 -0.03711 -0.03246 23 11 H 1S -0.08689 -0.05796 0.13652 0.00809 0.06951 24 12 C 1S -0.16970 -0.15897 0.07281 -0.05305 -0.12205 25 1PX -0.12765 -0.20794 0.28856 -0.03410 0.18700 26 1PY 0.31309 0.20010 -0.14531 0.05197 0.10173 27 1PZ -0.09865 -0.14313 -0.00431 -0.03697 0.03259 28 13 H 1S -0.08680 0.05800 -0.13657 0.00813 -0.06922 29 14 C 1S 0.24763 -0.01283 -0.17478 0.05663 0.03172 30 1PX -0.30821 -0.02540 0.25103 -0.20274 0.21231 31 1PY 0.08640 0.47949 0.00629 0.04258 0.00831 32 1PZ -0.28492 -0.00466 0.23123 0.11843 -0.31560 33 15 H 1S 0.12173 0.01632 -0.11468 -0.18821 0.31346 34 16 H 1S 0.03457 0.02424 -0.03962 0.19681 -0.32321 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 -0.08420 0.01201 -0.12882 0.06628 0.08991 2 1PX -0.02584 0.01174 -0.05914 0.00681 0.04052 3 1PY 0.12540 0.17694 0.07437 -0.15325 -0.06607 4 1PZ -0.17916 -0.21715 0.13261 0.31276 -0.00586 5 2 H 1S 0.26001 0.21547 0.06891 -0.31207 -0.09375 6 3 H 1S -0.08946 -0.18565 0.20546 0.19816 -0.06997 7 4 C 1S -0.08418 -0.01216 -0.12518 -0.07303 0.09022 8 1PX 0.02620 0.01165 0.05881 0.01000 -0.04069 9 1PY 0.12507 -0.17670 0.06619 0.15681 -0.06625 10 1PZ -0.17933 0.21734 0.14942 -0.30522 -0.00555 11 5 H 1S -0.08945 0.18580 0.21613 -0.18678 -0.07003 12 6 H 1S 0.26003 -0.21534 0.05196 0.31526 -0.09422 13 7 C 1S -0.05703 0.22864 -0.22135 0.08759 0.27054 14 1PX 0.25276 -0.01772 0.00775 0.02248 -0.15070 15 1PY 0.00998 0.05793 0.02071 -0.02082 0.12345 16 1PZ 0.23483 -0.01875 -0.27325 0.19217 0.02802 17 8 H 1S -0.21360 -0.13287 0.36651 -0.23133 -0.17837 18 9 H 1S 0.34463 -0.17968 0.06435 0.00952 -0.28317 19 10 C 1S -0.13022 -0.38973 -0.15183 -0.21748 -0.24544 20 1PX 0.08587 -0.19910 0.12560 -0.08529 0.22403 21 1PY -0.09147 -0.01190 -0.14387 -0.16080 -0.10239 22 1PZ 0.02092 0.00727 0.08305 0.03952 0.03616 23 11 H 1S 0.21972 0.20580 0.28430 0.23823 0.35470 24 12 C 1S -0.12994 0.38974 -0.16385 0.20853 -0.24555 25 1PX -0.08633 -0.19907 -0.12083 -0.09196 -0.22424 26 1PY -0.09150 0.01224 -0.15200 0.15275 -0.10208 27 1PZ 0.02085 -0.00726 0.08497 -0.03492 0.03617 28 13 H 1S 0.21979 -0.20574 0.29689 -0.22188 0.35490 29 14 C 1S -0.05715 -0.22880 -0.21593 -0.09947 0.27057 30 1PX -0.25316 -0.01765 -0.00888 0.02208 0.15096 31 1PY 0.01044 -0.05799 0.01972 0.02219 0.12301 32 1PZ 0.23541 0.01837 -0.26234 -0.20666 0.02823 33 15 H 1S -0.21426 0.13330 0.35313 0.25082 -0.17849 34 16 H 1S 0.34523 0.17951 0.06464 -0.00594 -0.28317 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24069 0.24218 0.24733 1 1 C 1S 0.34737 0.12278 0.38329 0.08273 2 1PX 0.21181 0.07926 0.03534 -0.04103 3 1PY -0.10979 -0.09041 -0.14063 -0.10537 4 1PZ -0.04609 -0.10597 -0.09154 -0.10312 5 2 H 1S -0.30274 -0.10135 -0.29176 -0.04710 6 3 H 1S -0.30995 -0.19930 -0.34355 -0.12350 7 4 C 1S 0.34888 -0.11946 -0.38289 -0.08258 8 1PX -0.21281 0.07749 0.03544 -0.04085 9 1PY -0.11054 0.08923 0.14052 0.10544 10 1PZ -0.04677 0.10542 0.09130 0.10303 11 5 H 1S -0.31201 0.19636 0.34317 0.12336 12 6 H 1S -0.30411 0.09840 0.29144 0.04694 13 7 C 1S -0.21055 0.06239 0.07374 -0.33543 14 1PX 0.09095 -0.25358 0.08789 0.10840 15 1PY 0.10176 -0.03872 -0.03945 -0.02344 16 1PZ -0.02086 -0.03658 -0.00374 -0.12540 17 8 H 1S 0.14755 -0.00478 -0.05184 0.29729 18 9 H 1S 0.19496 -0.24590 0.01517 0.23769 19 10 C 1S -0.03617 0.16284 0.00515 -0.17667 20 1PX 0.02209 0.37544 -0.14578 -0.10939 21 1PY -0.04703 -0.21696 0.18657 -0.23185 22 1PZ 0.00920 0.09966 -0.06563 0.11820 23 11 H 1S 0.06269 0.23308 -0.20695 0.23632 24 12 C 1S -0.03467 -0.16315 -0.00524 0.17669 25 1PX -0.02549 0.37571 -0.14628 -0.10885 26 1PY -0.04896 0.21577 -0.18635 0.23211 27 1PZ 0.01009 -0.09950 0.06559 -0.11826 28 13 H 1S 0.06475 -0.23254 0.20711 -0.23637 29 14 C 1S -0.20999 -0.06411 -0.07378 0.33555 30 1PX -0.08849 -0.25428 0.08801 0.10843 31 1PY 0.10151 0.04022 0.03939 0.02319 32 1PZ -0.02108 0.03644 0.00384 0.12555 33 15 H 1S 0.14741 0.00589 0.05183 -0.29745 34 16 H 1S 0.19281 0.24755 -0.01516 -0.23777 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08738 2 1PX 0.02017 0.99650 3 1PY -0.03535 -0.02825 1.03217 4 1PZ -0.01283 -0.01289 -0.03591 1.12748 5 2 H 1S 0.50968 0.26760 -0.63273 0.49368 0.87776 6 3 H 1S 0.50558 0.25585 -0.11653 -0.80044 0.01489 7 4 C 1S 0.20388 -0.44181 0.03381 0.01674 -0.00778 8 1PX 0.44188 -0.74235 0.02710 0.01599 -0.00802 9 1PY 0.03300 -0.02555 0.09321 0.01133 -0.00517 10 1PZ 0.01642 -0.01539 0.01136 0.06679 -0.00934 11 5 H 1S -0.00655 0.00457 -0.00793 0.00292 0.03847 12 6 H 1S -0.00776 0.00801 -0.00515 -0.00936 -0.02384 13 7 C 1S -0.00075 0.00425 -0.00699 -0.00343 0.01894 14 1PX -0.01090 0.02248 0.00535 0.00229 0.01630 15 1PY -0.00225 -0.02044 0.00881 0.00406 -0.03111 16 1PZ -0.00874 -0.00420 -0.00313 -0.00149 -0.01277 17 8 H 1S -0.00685 -0.00455 -0.01096 -0.00318 0.00453 18 9 H 1S 0.03561 -0.05808 0.00789 0.00445 -0.00559 19 10 C 1S -0.01994 0.01334 -0.01369 -0.00575 0.00629 20 1PX -0.00315 -0.01603 -0.01041 -0.00524 0.00193 21 1PY 0.02908 -0.00775 0.03001 0.01225 -0.00874 22 1PZ 0.03022 0.03492 0.06208 0.02154 -0.01453 23 11 H 1S 0.00824 -0.00369 0.00447 0.00281 0.00725 24 12 C 1S -0.00005 0.00187 -0.00615 0.00747 0.03594 25 1PX 0.00292 0.00722 -0.01057 0.00786 0.02670 26 1PY 0.00360 0.00859 0.00585 -0.00019 -0.04302 27 1PZ 0.00257 -0.00275 -0.02856 -0.00114 0.02098 28 13 H 1S 0.02543 0.01843 0.04447 0.01639 -0.00908 29 14 C 1S 0.19896 0.15568 0.38370 0.14569 -0.00895 30 1PX -0.20164 -0.04877 -0.30823 -0.11516 0.00869 31 1PY -0.36055 -0.26461 -0.51357 -0.23724 0.00117 32 1PZ -0.14858 -0.10526 -0.23752 -0.02232 0.00214 33 15 H 1S 0.00264 -0.00141 0.00154 -0.00914 -0.01733 34 16 H 1S -0.01082 0.00502 -0.01097 -0.00163 0.00776 6 7 8 9 10 6 3 H 1S 0.87162 7 4 C 1S -0.00654 1.08739 8 1PX -0.00459 -0.02024 0.99664 9 1PY -0.00791 -0.03531 0.02831 1.03201 10 1PZ 0.00295 -0.01279 0.01288 -0.03587 1.12751 11 5 H 1S -0.02357 0.50559 -0.25661 -0.11685 -0.80015 12 6 H 1S 0.03855 0.50967 -0.26844 -0.63175 0.49449 13 7 C 1S 0.01970 0.19896 -0.15487 0.38413 0.14543 14 1PX 0.01568 0.20093 -0.04760 0.30740 0.11445 15 1PY -0.03114 -0.36103 0.26367 -0.51503 -0.23712 16 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0.87163 12 6 H 1S 0.01489 0.87775 13 7 C 1S 0.00084 -0.00896 1.08200 14 1PX 0.00175 -0.00869 -0.04082 1.07264 15 1PY 0.00527 0.00119 -0.00477 -0.00404 0.98636 16 1PZ 0.00732 0.00213 0.02588 0.04391 -0.00286 17 8 H 1S 0.05938 -0.01737 0.50152 0.03782 -0.00016 18 9 H 1S -0.01483 0.00781 0.51185 -0.80239 0.02632 19 10 C 1S -0.00028 0.03592 0.22970 0.24580 0.37732 20 1PX 0.00056 -0.02679 -0.20256 -0.11447 -0.31415 21 1PY 0.00460 -0.04295 -0.35689 -0.31756 -0.40997 22 1PZ 0.00981 0.02095 0.13742 0.12799 0.24008 23 11 H 1S 0.00335 -0.00908 -0.01875 -0.01319 -0.02411 24 12 C 1S 0.00346 0.00627 -0.00201 -0.01022 -0.00051 25 1PX 0.00108 -0.00195 0.00741 0.01808 0.02185 26 1PY -0.00617 -0.00871 0.00437 -0.01303 0.00440 27 1PZ -0.00601 -0.01451 -0.01158 -0.00667 -0.01847 28 13 H 1S 0.00254 0.00724 0.04481 0.04352 0.06660 29 14 C 1S 0.01976 0.01888 -0.02973 -0.02089 0.00261 30 1PX -0.01578 -0.01632 0.02089 0.00970 -0.00007 31 1PY -0.03119 -0.03099 0.00256 -0.00006 -0.05097 32 1PZ -0.00835 -0.01276 0.01218 0.01698 -0.00210 33 15 H 1S 0.00232 0.00454 0.00339 0.00837 0.00108 34 16 H 1S -0.00589 -0.00557 0.01048 0.00518 -0.00096 16 17 18 19 20 16 1PZ 1.11388 17 8 H 1S 0.84136 0.85909 18 9 H 1S -0.25631 0.01864 0.87140 19 10 C 1S -0.16993 0.00340 -0.00734 1.11072 20 1PX 0.13789 0.00194 -0.00175 -0.04373 1.00407 21 1PY 0.25508 0.01687 0.00137 0.04577 -0.03254 22 1PZ 0.04707 0.03662 -0.01332 -0.01479 0.01172 23 11 H 1S 0.01830 0.02999 -0.01618 0.57511 -0.43801 24 12 C 1S -0.00526 0.00043 0.03734 0.32295 0.50967 25 1PX -0.00503 -0.00422 -0.04672 -0.50969 -0.60706 26 1PY -0.02486 -0.03871 0.01206 -0.00663 0.00513 27 1PZ -0.05427 -0.10023 0.03260 0.00504 -0.00329 28 13 H 1S -0.02687 0.00270 -0.01162 -0.01876 -0.02039 29 14 C 1S 0.01218 0.00339 0.01047 -0.00201 -0.00740 30 1PX -0.01697 -0.00837 -0.00518 0.01022 0.01806 31 1PY -0.00204 0.00109 -0.00094 -0.00052 -0.02188 32 1PZ -0.01657 0.00656 -0.00263 -0.00526 0.00499 33 15 H 1S 0.00658 0.02379 -0.00118 0.00043 0.00415 34 16 H 1S -0.00263 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0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.98636 32 1PZ 0.00000 1.11384 33 15 H 1S 0.00000 0.00000 0.85908 34 16 H 1S 0.00000 0.00000 0.00000 0.87140 Gross orbital populations: 1 1 1 C 1S 1.08738 2 1PX 0.99650 3 1PY 1.03217 4 1PZ 1.12748 5 2 H 1S 0.87776 6 3 H 1S 0.87162 7 4 C 1S 1.08739 8 1PX 0.99664 9 1PY 1.03201 10 1PZ 1.12751 11 5 H 1S 0.87163 12 6 H 1S 0.87775 13 7 C 1S 1.08200 14 1PX 1.07264 15 1PY 0.98636 16 1PZ 1.11388 17 8 H 1S 0.85909 18 9 H 1S 0.87140 19 10 C 1S 1.11072 20 1PX 1.00407 21 1PY 1.02259 22 1PZ 1.01892 23 11 H 1S 0.86539 24 12 C 1S 1.11073 25 1PX 1.00421 26 1PY 1.02245 27 1PZ 1.01892 28 13 H 1S 0.86539 29 14 C 1S 1.08200 30 1PX 1.07269 31 1PY 0.98636 32 1PZ 1.11384 33 15 H 1S 0.85908 34 16 H 1S 0.87140 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243535 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877755 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871621 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243541 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871634 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877753 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254888 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859091 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871403 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156302 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865393 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156316 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.865391 0.000000 0.000000 0.000000 14 C 0.000000 4.254887 0.000000 0.000000 15 H 0.000000 0.000000 0.859085 0.000000 16 H 0.000000 0.000000 0.000000 0.871404 Mulliken charges: 1 1 C -0.243535 2 H 0.122245 3 H 0.128379 4 C -0.243541 5 H 0.128366 6 H 0.122247 7 C -0.254888 8 H 0.140909 9 H 0.128597 10 C -0.156302 11 H 0.134607 12 C -0.156316 13 H 0.134609 14 C -0.254887 15 H 0.140915 16 H 0.128596 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007088 4 C 0.007071 7 C 0.014618 10 C -0.021695 12 C -0.021707 14 C 0.014624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465310499561D+02 E-N=-2.511311853242D+02 KE=-2.116453473745D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075090 -1.102321 2 O -0.946653 -0.975136 3 O -0.944849 -0.963531 4 O -0.796566 -0.808408 5 O -0.757998 -0.774283 6 O -0.625962 -0.661278 7 O -0.616352 -0.613078 8 O -0.592565 -0.598003 9 O -0.512982 -0.471818 10 O -0.497594 -0.525329 11 O -0.495993 -0.488775 12 O -0.471816 -0.475545 13 O -0.469793 -0.482087 14 O -0.420441 -0.429126 15 O -0.416470 -0.418817 16 O -0.395576 -0.424550 17 O -0.348248 -0.370183 18 V 0.054431 -0.251980 19 V 0.147468 -0.186531 20 V 0.156868 -0.183715 21 V 0.170403 -0.193743 22 V 0.171293 -0.167644 23 V 0.186960 -0.185792 24 V 0.202051 -0.242541 25 V 0.211699 -0.222165 26 V 0.213573 -0.235153 27 V 0.229042 -0.223178 28 V 0.232567 -0.228061 29 V 0.232697 -0.216060 30 V 0.238189 -0.227290 31 V 0.240657 -0.235135 32 V 0.240685 -0.176970 33 V 0.242182 -0.231101 34 V 0.247332 -0.211741 Total kinetic energy from orbitals=-2.116453473745D+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 0.000001553 -0.000068764 0.000115804 2 1 0.000052023 0.000013505 -0.000004869 3 1 -0.000008481 0.000016737 0.000080677 4 6 0.000001423 0.000068816 0.000116420 5 1 -0.000008383 -0.000016702 0.000080426 6 1 0.000052076 -0.000013341 -0.000005022 7 6 0.000016269 0.000211316 -0.000191232 8 1 -0.000016007 0.000075336 -0.000233851 9 1 -0.000001494 -0.000219536 -0.000015251 10 6 0.000011286 0.000094315 0.000176248 11 1 -0.000055305 -0.000036707 0.000072419 12 6 0.000011129 -0.000093740 0.000175869 13 1 -0.000054915 0.000036248 0.000072212 14 6 0.000016659 -0.000211896 -0.000190682 15 1 -0.000015713 -0.000075483 -0.000233926 16 1 -0.000002119 0.000219895 -0.000015241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233926 RMS 0.000105711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235335 RMS 0.000076968 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 0.02931 0.03638 0.04451 0.04736 Eigenvalues --- 0.05089 0.05791 0.05806 0.07850 0.08590 Eigenvalues --- 0.08595 0.09240 0.09262 0.09982 0.11765 Eigenvalues --- 0.12498 0.16000 0.16000 0.19493 0.20587 Eigenvalues --- 0.21871 0.27068 0.27159 0.28472 0.30439 Eigenvalues --- 0.31861 0.32468 0.32469 0.32848 0.32849 Eigenvalues --- 0.33011 0.33011 0.33064 0.33065 0.35495 Eigenvalues --- 0.35496 0.55100 RFO step: Lambda=-1.74757196D-05 EMin= 2.82113756D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00574339 RMS(Int)= 0.00001683 Iteration 2 RMS(Cart)= 0.00002149 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08938 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R2 2.09319 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R3 2.91189 0.00008 0.00000 0.00025 0.00025 2.91214 R4 2.91093 -0.00008 0.00000 -0.00027 -0.00027 2.91065 R5 2.09318 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R6 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R7 2.91095 -0.00008 0.00000 -0.00027 -0.00027 2.91068 R8 2.09996 -0.00024 0.00000 -0.00072 -0.00072 2.09923 R9 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R10 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R11 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04854 R12 2.52815 0.00009 0.00000 0.00016 0.00016 2.52830 R13 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R14 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83595 R15 2.09994 -0.00024 0.00000 -0.00072 -0.00072 2.09922 R16 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 A1 1.84952 0.00000 0.00000 -0.00039 -0.00039 1.84913 A2 1.91487 0.00006 0.00000 -0.00026 -0.00025 1.91461 A3 1.90312 -0.00003 0.00000 -0.00067 -0.00067 1.90245 A4 1.89816 -0.00007 0.00000 -0.00056 -0.00056 1.89760 A5 1.89448 0.00002 0.00000 -0.00028 -0.00028 1.89420 A6 1.99781 0.00002 0.00000 0.00199 0.00197 1.99979 A7 1.89813 -0.00007 0.00000 -0.00056 -0.00056 1.89757 A8 1.91485 0.00006 0.00000 -0.00026 -0.00025 1.91460 A9 1.99789 0.00002 0.00000 0.00199 0.00198 1.99987 A10 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84911 A11 1.89450 0.00002 0.00000 -0.00029 -0.00028 1.89422 A12 1.90306 -0.00003 0.00000 -0.00067 -0.00066 1.90239 A13 1.91155 -0.00006 0.00000 -0.00063 -0.00063 1.91093 A14 1.91458 0.00002 0.00000 -0.00032 -0.00031 1.91427 A15 1.94588 0.00007 0.00000 0.00221 0.00219 1.94807 A16 1.85070 0.00001 0.00000 -0.00041 -0.00041 1.85029 A17 1.89756 -0.00006 0.00000 -0.00041 -0.00040 1.89716 A18 1.94093 0.00001 0.00000 -0.00060 -0.00059 1.94033 A19 2.04265 -0.00003 0.00000 -0.00118 -0.00118 2.04148 A20 2.08606 0.00003 0.00000 0.00218 0.00217 2.08823 A21 2.15447 0.00000 0.00000 -0.00100 -0.00099 2.15348 A22 2.15449 0.00000 0.00000 -0.00100 -0.00099 2.15350 A23 2.08601 0.00003 0.00000 0.00218 0.00217 2.08817 A24 2.04269 -0.00003 0.00000 -0.00118 -0.00118 2.04151 A25 1.94567 0.00007 0.00000 0.00221 0.00219 1.94786 A26 1.91160 -0.00006 0.00000 -0.00063 -0.00062 1.91097 A27 1.91462 0.00002 0.00000 -0.00032 -0.00031 1.91430 A28 1.89764 -0.00006 0.00000 -0.00040 -0.00040 1.89724 A29 1.94096 0.00001 0.00000 -0.00060 -0.00059 1.94037 A30 1.85072 0.00001 0.00000 -0.00041 -0.00041 1.85031 D1 -2.01464 0.00000 0.00000 0.00093 0.00093 -2.01372 D2 0.00097 0.00000 0.00000 0.00001 0.00001 0.00098 D3 2.14667 0.00002 0.00000 0.00037 0.00037 2.14704 D4 0.00101 0.00000 0.00000 0.00001 0.00001 0.00102 D5 2.01662 0.00000 0.00000 -0.00091 -0.00091 2.01571 D6 -2.12086 0.00002 0.00000 -0.00055 -0.00055 -2.12141 D7 2.12281 -0.00002 0.00000 0.00058 0.00057 2.12338 D8 -2.14476 -0.00002 0.00000 -0.00035 -0.00035 -2.14510 D9 0.00094 0.00000 0.00000 0.00001 0.00001 0.00095 D10 -2.85884 0.00008 0.00000 0.00772 0.00772 -2.85112 D11 -0.75795 0.00001 0.00000 0.00821 0.00821 -0.74973 D12 1.26660 0.00000 0.00000 0.00718 0.00719 1.27379 D13 1.41704 0.00008 0.00000 0.00869 0.00869 1.42573 D14 -2.76525 0.00002 0.00000 0.00918 0.00918 -2.75607 D15 -0.74070 0.00001 0.00000 0.00815 0.00815 -0.73255 D16 -0.70678 0.00015 0.00000 0.00828 0.00828 -0.69850 D17 1.39412 0.00008 0.00000 0.00877 0.00877 1.40289 D18 -2.86452 0.00007 0.00000 0.00774 0.00775 -2.85677 D19 -1.39549 -0.00008 0.00000 -0.00879 -0.00879 -1.40428 D20 2.86322 -0.00007 0.00000 -0.00776 -0.00776 2.85546 D21 0.70541 -0.00015 0.00000 -0.00830 -0.00830 0.69711 D22 2.76384 -0.00002 0.00000 -0.00920 -0.00919 2.75464 D23 0.73936 -0.00001 0.00000 -0.00817 -0.00817 0.73119 D24 -1.41845 -0.00008 0.00000 -0.00871 -0.00871 -1.42716 D25 0.75657 -0.00001 0.00000 -0.00823 -0.00823 0.74834 D26 -1.26791 0.00000 0.00000 -0.00720 -0.00720 -1.27511 D27 2.85747 -0.00008 0.00000 -0.00773 -0.00774 2.84973 D28 2.39746 0.00010 0.00000 0.00652 0.00652 2.40398 D29 -0.74587 0.00015 0.00000 0.00868 0.00869 -0.73719 D30 -1.77663 0.00003 0.00000 0.00686 0.00686 -1.76977 D31 1.36322 0.00009 0.00000 0.00902 0.00902 1.37225 D32 0.25466 0.00001 0.00000 0.00578 0.00578 0.26044 D33 -2.88867 0.00007 0.00000 0.00794 0.00795 -2.88072 D34 -3.13973 -0.00006 0.00000 -0.00231 -0.00231 3.14115 D35 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D37 3.13987 0.00006 0.00000 0.00231 0.00231 -3.14101 D38 0.74612 -0.00015 0.00000 -0.00867 -0.00868 0.73744 D39 -1.36296 -0.00009 0.00000 -0.00902 -0.00902 -1.37198 D40 2.88884 -0.00007 0.00000 -0.00794 -0.00794 2.88090 D41 -2.39710 -0.00010 0.00000 -0.00652 -0.00652 -2.40362 D42 1.77701 -0.00003 0.00000 -0.00686 -0.00686 1.77016 D43 -0.25437 -0.00001 0.00000 -0.00578 -0.00578 -0.26015 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021786 0.001800 NO RMS Displacement 0.005741 0.001200 NO Predicted change in Energy=-8.810590D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671603 1.712895 0.001575 2 1 0 -1.470543 1.338694 0.667891 3 1 0 -0.931498 1.357338 -1.014636 4 6 0 -0.674055 3.253934 0.002174 5 1 0 -0.936116 3.609421 -1.013501 6 1 0 -1.473532 3.625065 0.669569 7 6 0 0.663142 3.896694 0.415913 8 1 0 0.749245 3.892736 1.523430 9 1 0 0.674705 4.960103 0.112829 10 6 0 1.834259 3.156062 -0.160367 11 1 0 2.645160 3.753751 -0.560801 12 6 0 1.836272 1.818143 -0.160214 13 1 0 2.648957 1.222791 -0.560499 14 6 0 0.667277 1.074191 0.416104 15 1 0 0.752997 1.078877 1.523641 16 1 0 0.682092 0.010700 0.113458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105581 0.000000 3 H 1.107542 1.766865 0.000000 4 C 1.541041 2.178467 2.167316 0.000000 5 H 2.167292 2.875568 2.252088 1.107539 0.000000 6 H 2.178463 2.286374 2.876271 1.105585 1.766858 7 C 2.592720 3.340579 3.322300 1.540265 2.164111 8 H 3.014392 3.490349 3.961681 2.179006 3.058876 9 H 3.516999 4.245561 4.102559 2.177708 2.384891 10 C 2.896257 3.861419 3.408019 2.515479 2.933999 11 H 3.934752 4.927595 4.329115 3.403519 3.612659 12 C 2.515291 3.442478 2.933074 2.896481 3.409238 13 H 3.403271 4.300309 3.611648 3.935042 4.330584 14 C 1.540252 2.168786 2.164086 2.592641 3.322954 15 H 2.179025 2.396653 3.059070 3.013670 3.961545 16 H 2.177723 2.589363 2.385309 3.517113 4.103586 6 7 8 9 10 6 H 0.000000 7 C 2.168755 0.000000 8 H 2.396134 1.110866 0.000000 9 H 2.589828 1.105818 1.770487 0.000000 10 C 3.442418 1.500716 2.134272 2.161889 0.000000 11 H 4.300464 2.214226 2.820963 2.406607 1.084038 12 C 3.861127 2.455306 2.884479 3.360908 1.337921 13 H 4.927363 3.470821 3.883333 4.280017 2.135738 14 C 3.339800 2.822506 3.029370 3.897736 2.455271 15 H 3.488544 3.029064 2.813861 4.130429 2.884391 16 H 4.244951 3.897792 4.130706 4.949409 3.360918 11 12 13 14 15 11 H 0.000000 12 C 2.135731 0.000000 13 H 2.530963 1.084034 0.000000 14 C 3.470793 1.500718 2.214248 0.000000 15 H 3.883315 2.134330 2.821173 1.110859 0.000000 16 H 4.280034 2.161915 2.406645 1.105815 1.770493 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 0.769312 -1.213651 -0.179169 2 1 0 1.141461 -2.056435 0.432002 3 1 0 1.124318 -1.405648 -1.210556 4 6 0 -0.771728 -1.212301 -0.178624 5 1 0 -1.127769 -1.404726 -1.209570 6 1 0 -1.144911 -2.053838 0.433642 7 6 0 -1.411197 0.095712 0.323966 8 1 0 -1.407130 0.107286 1.434764 9 1 0 -2.474546 0.130235 0.022418 10 6 0 -0.667599 1.301014 -0.172478 11 1 0 -1.263230 2.138445 -0.517548 12 6 0 0.670321 1.299681 -0.172286 13 1 0 1.267732 2.135913 -0.517175 14 6 0 1.411307 0.092798 0.324229 15 1 0 1.406729 0.104011 1.435022 16 1 0 2.474860 0.125243 0.023182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128117 4.6016612 2.5870973 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 146.5043487776 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTPRODUCTPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000000 -0.000031 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) = -0.177219413351E-02 A.U. after 9 cycles NFock= 8 Conv=0.84D-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 0.000046144 0.000075955 0.000031801 2 1 -0.000013297 0.000024280 0.000039756 3 1 -0.000019630 0.000005608 -0.000014231 4 6 0.000046293 -0.000075837 0.000032065 5 1 -0.000019868 -0.000005572 -0.000014322 6 1 -0.000013044 -0.000024450 0.000039752 7 6 0.000044112 -0.000105515 -0.000047656 8 1 0.000035527 0.000048082 0.000007354 9 1 -0.000004745 -0.000014958 -0.000086491 10 6 -0.000186448 -0.000176147 -0.000031737 11 1 0.000098704 0.000024937 0.000101187 12 6 -0.000187168 0.000175558 -0.000031928 13 1 0.000098833 -0.000024684 0.000101102 14 6 0.000043730 0.000105612 -0.000047495 15 1 0.000035656 -0.000047824 0.000007264 16 1 -0.000004799 0.000014956 -0.000086422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187168 RMS 0.000072457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201609 RMS 0.000042846 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= -1.26D-05 DEPred=-8.81D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.43D-02 DXNew= 5.0454D-01 1.3285D-01 Trust test= 1.43D+00 RLast= 4.43D-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 0.03625 0.04597 0.04733 Eigenvalues --- 0.05079 0.05745 0.05800 0.07871 0.08614 Eigenvalues --- 0.08643 0.09271 0.09281 0.09995 0.11782 Eigenvalues --- 0.12525 0.16000 0.16008 0.19539 0.20619 Eigenvalues --- 0.21843 0.27080 0.27262 0.28575 0.30462 Eigenvalues --- 0.31566 0.32468 0.32672 0.32848 0.32879 Eigenvalues --- 0.33011 0.33050 0.33064 0.34013 0.35495 Eigenvalues --- 0.36078 0.56131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.00107802D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81791 -0.81791 Iteration 1 RMS(Cart)= 0.00793180 RMS(Int)= 0.00003179 Iteration 2 RMS(Cart)= 0.00003854 RMS(Int)= 0.00001079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R2 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R3 2.91214 -0.00013 0.00021 -0.00088 -0.00067 2.91147 R4 2.91065 -0.00004 -0.00022 -0.00011 -0.00033 2.91032 R5 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09293 R6 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R7 2.91068 -0.00004 -0.00022 -0.00011 -0.00033 2.91035 R8 2.09923 0.00001 -0.00059 0.00034 -0.00026 2.09897 R9 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R10 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R11 2.04854 0.00005 -0.00020 0.00035 0.00015 2.04868 R12 2.52830 -0.00020 0.00013 -0.00071 -0.00058 2.52772 R13 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R14 2.83595 -0.00012 -0.00029 -0.00056 -0.00085 2.83510 R15 2.09922 0.00001 -0.00059 0.00033 -0.00026 2.09896 R16 2.08969 0.00001 -0.00052 0.00029 -0.00022 2.08947 A1 1.84913 0.00000 -0.00032 0.00015 -0.00018 1.84895 A2 1.91461 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A3 1.90245 0.00001 -0.00054 -0.00016 -0.00069 1.90176 A4 1.89760 -0.00002 -0.00046 -0.00023 -0.00067 1.89693 A5 1.89420 0.00003 -0.00023 0.00029 0.00007 1.89427 A6 1.99979 -0.00002 0.00162 0.00062 0.00220 2.00199 A7 1.89757 -0.00002 -0.00046 -0.00023 -0.00068 1.89689 A8 1.91460 0.00001 -0.00021 -0.00070 -0.00090 1.91370 A9 1.99987 -0.00002 0.00162 0.00063 0.00221 2.00207 A10 1.84911 0.00000 -0.00032 0.00015 -0.00018 1.84893 A11 1.89422 0.00003 -0.00023 0.00029 0.00007 1.89429 A12 1.90239 0.00001 -0.00054 -0.00016 -0.00069 1.90171 A13 1.91093 0.00000 -0.00051 0.00047 -0.00003 1.91089 A14 1.91427 -0.00001 -0.00026 -0.00064 -0.00088 1.91339 A15 1.94807 0.00005 0.00179 0.00102 0.00278 1.95086 A16 1.85029 0.00002 -0.00033 0.00017 -0.00017 1.85012 A17 1.89716 -0.00004 -0.00033 -0.00012 -0.00044 1.89672 A18 1.94033 -0.00002 -0.00048 -0.00093 -0.00140 1.93893 A19 2.04148 0.00000 -0.00096 -0.00029 -0.00124 2.04024 A20 2.08823 0.00001 0.00177 0.00073 0.00246 2.09069 A21 2.15348 -0.00001 -0.00081 -0.00044 -0.00124 2.15225 A22 2.15350 -0.00001 -0.00081 -0.00044 -0.00123 2.15227 A23 2.08817 0.00001 0.00177 0.00073 0.00246 2.09064 A24 2.04151 0.00000 -0.00096 -0.00029 -0.00123 2.04027 A25 1.94786 0.00005 0.00179 0.00102 0.00278 1.95064 A26 1.91097 0.00000 -0.00051 0.00047 -0.00003 1.91094 A27 1.91430 -0.00001 -0.00026 -0.00063 -0.00088 1.91343 A28 1.89724 -0.00004 -0.00033 -0.00012 -0.00044 1.89680 A29 1.94037 -0.00002 -0.00049 -0.00093 -0.00140 1.93897 A30 1.85031 0.00002 -0.00033 0.00017 -0.00017 1.85014 D1 -2.01372 0.00000 0.00076 0.00036 0.00112 -2.01260 D2 0.00098 0.00000 0.00001 0.00003 0.00003 0.00102 D3 2.14704 0.00000 0.00030 -0.00027 0.00003 2.14707 D4 0.00102 0.00000 0.00001 0.00003 0.00004 0.00105 D5 2.01571 0.00000 -0.00074 -0.00031 -0.00104 2.01467 D6 -2.12141 0.00000 -0.00045 -0.00061 -0.00105 -2.12247 D7 2.12338 0.00000 0.00047 0.00066 0.00113 2.12451 D8 -2.14510 0.00000 -0.00028 0.00033 0.00005 -2.14506 D9 0.00095 0.00000 0.00001 0.00003 0.00004 0.00099 D10 -2.85112 0.00004 0.00632 0.00368 0.01000 -2.84112 D11 -0.74973 0.00002 0.00672 0.00450 0.01121 -0.73852 D12 1.27379 0.00003 0.00588 0.00461 0.01049 1.28428 D13 1.42573 0.00002 0.00711 0.00343 0.01054 1.43627 D14 -2.75607 0.00000 0.00751 0.00425 0.01175 -2.74432 D15 -0.73255 0.00001 0.00667 0.00436 0.01103 -0.72152 D16 -0.69850 0.00005 0.00677 0.00308 0.00986 -0.68864 D17 1.40289 0.00003 0.00718 0.00390 0.01107 1.41396 D18 -2.85677 0.00004 0.00634 0.00401 0.01035 -2.84642 D19 -1.40428 -0.00003 -0.00719 -0.00394 -0.01113 -1.41541 D20 2.85546 -0.00004 -0.00635 -0.00405 -0.01041 2.84505 D21 0.69711 -0.00005 -0.00679 -0.00312 -0.00992 0.68719 D22 2.75464 0.00000 -0.00752 -0.00429 -0.01181 2.74284 D23 0.73119 -0.00001 -0.00668 -0.00440 -0.01108 0.72011 D24 -1.42716 -0.00002 -0.00712 -0.00347 -0.01059 -1.43775 D25 0.74834 -0.00002 -0.00673 -0.00454 -0.01127 0.73708 D26 -1.27511 -0.00003 -0.00589 -0.00465 -0.01054 -1.28565 D27 2.84973 -0.00004 -0.00633 -0.00372 -0.01005 2.83967 D28 2.40398 0.00007 0.00534 0.00916 0.01450 2.41848 D29 -0.73719 0.00004 0.00711 0.00325 0.01036 -0.72683 D30 -1.76977 0.00007 0.00561 0.01031 0.01592 -1.75385 D31 1.37225 0.00004 0.00738 0.00440 0.01178 1.38403 D32 0.26044 0.00006 0.00473 0.00992 0.01465 0.27509 D33 -2.88072 0.00002 0.00650 0.00400 0.01051 -2.87021 D34 3.14115 0.00004 -0.00189 0.00631 0.00442 -3.13762 D35 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D36 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D37 -3.14101 -0.00004 0.00189 -0.00631 -0.00441 3.13776 D38 0.73744 -0.00004 -0.00710 -0.00324 -0.01034 0.72709 D39 -1.37198 -0.00004 -0.00737 -0.00439 -0.01177 -1.38374 D40 2.88090 -0.00002 -0.00649 -0.00400 -0.01050 2.87040 D41 -2.40362 -0.00007 -0.00533 -0.00915 -0.01448 -2.41810 D42 1.77016 -0.00007 -0.00561 -0.01030 -0.01590 1.75425 D43 -0.26015 -0.00006 -0.00473 -0.00991 -0.01464 -0.27479 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.029455 0.001800 NO RMS Displacement 0.007927 0.001200 NO Predicted change in Energy=-6.998900D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672463 1.713072 0.003528 2 1 0 -1.468466 1.339784 0.673930 3 1 0 -0.938410 1.358227 -1.011356 4 6 0 -0.674916 3.253754 0.004150 5 1 0 -0.943066 3.608534 -1.010175 6 1 0 -1.471427 3.623957 0.675664 7 6 0 0.662756 3.899529 0.410946 8 1 0 0.749029 3.906892 1.518295 9 1 0 0.673975 4.959737 0.097242 10 6 0 1.835336 3.155906 -0.157288 11 1 0 2.651104 3.752526 -0.549563 12 6 0 1.837347 1.818296 -0.157128 13 1 0 2.654896 1.224024 -0.549248 14 6 0 0.666895 1.071356 0.411146 15 1 0 0.752807 1.064744 1.518522 16 1 0 0.681363 0.011056 0.097901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105624 0.000000 3 H 1.107535 1.766773 0.000000 4 C 1.540684 2.177523 2.166496 0.000000 5 H 2.166471 2.873931 2.250312 1.107532 0.000000 6 H 2.177520 2.284176 2.874661 1.105627 1.766765 7 C 2.594107 3.341191 3.323385 1.540089 2.164007 8 H 3.021259 3.495752 3.967654 2.178725 3.057019 9 H 3.516036 4.245784 4.098737 2.176821 2.380534 10 C 2.897704 3.860613 3.413906 2.517341 2.941396 11 H 3.938448 4.928398 4.339416 3.408486 3.626424 12 C 2.517147 3.442097 2.940442 2.897933 3.415163 13 H 3.408232 4.302520 3.625383 3.938744 4.340930 14 C 1.540075 2.168151 2.163981 2.594025 3.324064 15 H 2.178744 2.392287 3.057225 3.020510 3.967512 16 H 2.176834 2.592121 2.380963 3.516159 4.099810 6 7 8 9 10 6 H 0.000000 7 C 2.168122 0.000000 8 H 2.391757 1.110730 0.000000 9 H 2.592610 1.105702 1.770171 0.000000 10 C 3.442029 1.500269 2.133453 2.160405 0.000000 11 H 4.302670 2.213078 2.813850 2.405151 1.084117 12 C 3.860303 2.456400 2.890279 3.359582 1.337612 13 H 4.928147 3.471156 3.886495 4.277564 2.134826 14 C 3.340384 2.828176 3.045126 3.901037 2.456364 15 H 3.493880 3.044805 2.842151 4.146953 2.890185 16 H 4.245158 3.901097 4.147245 4.948686 3.359592 11 12 13 14 15 11 H 0.000000 12 C 2.134818 0.000000 13 H 2.528505 1.084114 0.000000 14 C 3.471126 1.500271 2.213100 0.000000 15 H 3.886473 2.133511 2.814069 1.110723 0.000000 16 H 4.277579 2.160430 2.405187 1.105698 1.770177 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 0.769136 -1.214745 -0.176296 2 1 0 1.140381 -2.054363 0.439838 3 1 0 1.123413 -1.413714 -1.206603 4 6 0 -0.771548 -1.213403 -0.175729 5 1 0 -1.126898 -1.412842 -1.205573 6 1 0 -1.143793 -2.051753 0.441536 7 6 0 -1.414033 0.095962 0.318890 8 1 0 -1.421286 0.108659 1.429524 9 1 0 -2.474181 0.130588 0.006696 10 6 0 -0.667445 1.301778 -0.170418 11 1 0 -1.261998 2.143235 -0.507711 12 6 0 0.670166 1.300448 -0.170221 13 1 0 1.266505 2.140712 -0.507327 14 6 0 1.414141 0.093047 0.319163 15 1 0 1.420863 0.105346 1.429797 16 1 0 2.474503 0.125610 0.007490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100508 4.6013687 2.5814672 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 146.4776208269 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTPRODUCTPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000317 0.000000 -0.000001 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) = -0.177977834923E-02 A.U. after 10 cycles NFock= 9 Conv=0.47D-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 0.000054346 -0.000017551 0.000005352 2 1 -0.000053911 -0.000024908 0.000041283 3 1 0.000003888 -0.000033275 -0.000047685 4 6 0.000054427 0.000017773 0.000005603 5 1 0.000003381 0.000033347 -0.000047444 6 1 -0.000053673 0.000024645 0.000041631 7 6 -0.000089523 -0.000154952 -0.000018058 8 1 0.000050272 0.000002852 0.000103330 9 1 -0.000029538 0.000153564 -0.000080898 10 6 -0.000029293 -0.000033564 0.000037534 11 1 0.000093770 0.000069768 -0.000041377 12 6 -0.000029061 0.000033323 0.000037090 13 1 0.000093742 -0.000069279 -0.000041355 14 6 -0.000089917 0.000154697 -0.000017716 15 1 0.000050220 -0.000002515 0.000103412 16 1 -0.000029130 -0.000153925 -0.000080701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154952 RMS 0.000066831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170087 RMS 0.000042115 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= -7.58D-06 DEPred=-7.00D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.52D-02 DXNew= 5.0454D-01 1.9546D-01 Trust test= 1.08D+00 RLast= 6.52D-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 0.27302 0.28576 0.30488 Eigenvalues --- 0.32024 0.32468 0.32680 0.32848 0.32889 Eigenvalues --- 0.33011 0.33048 0.33064 0.34498 0.35495 Eigenvalues --- 0.37229 0.56202 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.97868520D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06432 -0.00542 -0.05890 Iteration 1 RMS(Cart)= 0.00132886 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08933 0.00007 0.00000 0.00023 0.00023 2.08955 R2 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R3 2.91147 0.00006 -0.00003 0.00017 0.00014 2.91161 R4 2.91032 -0.00001 -0.00004 -0.00006 -0.00009 2.91023 R5 2.09293 0.00005 -0.00001 0.00017 0.00016 2.09309 R6 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R7 2.91035 -0.00001 -0.00004 -0.00006 -0.00009 2.91025 R8 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R9 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R10 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R11 2.04868 0.00012 -0.00001 0.00037 0.00036 2.04905 R12 2.52772 0.00006 -0.00003 0.00011 0.00008 2.52780 R13 2.04868 0.00012 0.00000 0.00037 0.00036 2.04904 R14 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R15 2.09896 0.00011 -0.00006 0.00035 0.00029 2.09925 R16 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 A1 1.84895 0.00000 -0.00003 0.00000 -0.00004 1.84891 A2 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A3 1.90176 0.00001 -0.00008 0.00006 -0.00003 1.90174 A4 1.89693 0.00002 -0.00008 0.00005 -0.00002 1.89690 A5 1.89427 -0.00002 -0.00001 -0.00028 -0.00029 1.89399 A6 2.00199 0.00000 0.00026 0.00011 0.00036 2.00235 A7 1.89689 0.00002 -0.00008 0.00005 -0.00003 1.89687 A8 1.91370 0.00000 -0.00007 0.00005 -0.00002 1.91368 A9 2.00207 0.00000 0.00026 0.00011 0.00037 2.00244 A10 1.84893 0.00000 -0.00003 0.00000 -0.00004 1.84889 A11 1.89429 -0.00002 -0.00001 -0.00027 -0.00029 1.89401 A12 1.90171 0.00001 -0.00008 0.00005 -0.00003 1.90168 A13 1.91089 0.00003 -0.00004 0.00042 0.00038 1.91127 A14 1.91339 -0.00004 -0.00007 -0.00048 -0.00055 1.91284 A15 1.95086 0.00002 0.00031 0.00021 0.00051 1.95137 A16 1.85012 0.00001 -0.00004 0.00014 0.00011 1.85023 A17 1.89672 -0.00003 -0.00005 -0.00021 -0.00026 1.89645 A18 1.93893 0.00001 -0.00013 -0.00007 -0.00020 1.93874 A19 2.04024 0.00001 -0.00015 -0.00005 -0.00020 2.04004 A20 2.09069 -0.00002 0.00029 0.00008 0.00036 2.09105 A21 2.15225 0.00001 -0.00014 -0.00003 -0.00016 2.15209 A22 2.15227 0.00001 -0.00014 -0.00003 -0.00016 2.15211 A23 2.09064 -0.00002 0.00029 0.00008 0.00036 2.09100 A24 2.04027 0.00001 -0.00015 -0.00005 -0.00020 2.04008 A25 1.95064 0.00002 0.00031 0.00020 0.00050 1.95115 A26 1.91094 0.00003 -0.00004 0.00042 0.00038 1.91132 A27 1.91343 -0.00004 -0.00007 -0.00048 -0.00055 1.91288 A28 1.89680 -0.00003 -0.00005 -0.00021 -0.00026 1.89654 A29 1.93897 0.00001 -0.00013 -0.00007 -0.00019 1.93878 A30 1.85014 0.00001 -0.00004 0.00014 0.00011 1.85025 D1 -2.01260 -0.00001 0.00013 -0.00002 0.00011 -2.01249 D2 0.00102 0.00000 0.00000 0.00003 0.00004 0.00105 D3 2.14707 0.00000 0.00002 0.00022 0.00025 2.14731 D4 0.00105 0.00000 0.00000 0.00003 0.00004 0.00109 D5 2.01467 0.00001 -0.00012 0.00009 -0.00003 2.01463 D6 -2.12247 0.00001 -0.00010 0.00028 0.00018 -2.12229 D7 2.12451 -0.00001 0.00011 -0.00021 -0.00010 2.12441 D8 -2.14506 0.00000 -0.00002 -0.00016 -0.00018 -2.14523 D9 0.00099 0.00000 0.00000 0.00003 0.00004 0.00103 D10 -2.84112 0.00000 0.00110 0.00030 0.00140 -2.83972 D11 -0.73852 -0.00001 0.00120 0.00045 0.00165 -0.73687 D12 1.28428 0.00000 0.00110 0.00059 0.00169 1.28597 D13 1.43627 0.00000 0.00119 0.00042 0.00161 1.43788 D14 -2.74432 0.00000 0.00130 0.00057 0.00186 -2.74245 D15 -0.72152 0.00001 0.00119 0.00071 0.00190 -0.71962 D16 -0.68864 0.00000 0.00112 0.00048 0.00161 -0.68703 D17 1.41396 -0.00001 0.00123 0.00063 0.00186 1.41582 D18 -2.84642 0.00000 0.00112 0.00078 0.00190 -2.84452 D19 -1.41541 0.00001 -0.00123 -0.00068 -0.00192 -1.41732 D20 2.84505 0.00000 -0.00113 -0.00082 -0.00195 2.84310 D21 0.68719 0.00000 -0.00113 -0.00053 -0.00166 0.68553 D22 2.74284 0.00000 -0.00130 -0.00062 -0.00192 2.74092 D23 0.72011 -0.00001 -0.00119 -0.00076 -0.00195 0.71816 D24 -1.43775 0.00000 -0.00119 -0.00047 -0.00166 -1.43941 D25 0.73708 0.00001 -0.00121 -0.00050 -0.00170 0.73537 D26 -1.28565 0.00000 -0.00110 -0.00064 -0.00174 -1.28739 D27 2.83967 0.00000 -0.00110 -0.00035 -0.00145 2.83823 D28 2.41848 -0.00001 0.00132 0.00039 0.00171 2.42019 D29 -0.72683 0.00000 0.00118 0.00056 0.00174 -0.72509 D30 -1.75385 0.00002 0.00143 0.00090 0.00233 -1.75152 D31 1.38403 0.00003 0.00129 0.00107 0.00236 1.38639 D32 0.27509 0.00002 0.00128 0.00091 0.00219 0.27729 D33 -2.87021 0.00003 0.00114 0.00108 0.00222 -2.86799 D34 -3.13762 -0.00001 0.00015 -0.00018 -0.00003 -3.13765 D35 0.00013 0.00000 0.00000 0.00001 0.00001 0.00014 D36 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D37 3.13776 0.00001 -0.00015 0.00019 0.00004 3.13780 D38 0.72709 0.00000 -0.00118 -0.00055 -0.00173 0.72536 D39 -1.38374 -0.00003 -0.00129 -0.00106 -0.00235 -1.38609 D40 2.87040 -0.00003 -0.00114 -0.00107 -0.00222 2.86818 D41 -2.41810 0.00001 -0.00132 -0.00038 -0.00169 -2.41979 D42 1.75425 -0.00002 -0.00143 -0.00089 -0.00231 1.75194 D43 -0.27479 -0.00002 -0.00128 -0.00090 -0.00218 -0.27697 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005395 0.001800 NO RMS Displacement 0.001329 0.001200 NO Predicted change in Energy=-4.299855D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672620 1.713034 0.003930 2 1 0 -1.468378 1.339717 0.674806 3 1 0 -0.939171 1.358199 -1.010891 4 6 0 -0.675078 3.253791 0.004572 5 1 0 -0.943872 3.608582 -1.009669 6 1 0 -1.471321 3.624000 0.676600 7 6 0 0.662627 3.900056 0.410290 8 1 0 0.749232 3.909540 1.517751 9 1 0 0.673482 4.959885 0.094388 10 6 0 1.835646 3.155926 -0.156559 11 1 0 2.652065 3.752503 -0.548076 12 6 0 1.837658 1.818271 -0.156392 13 1 0 2.655857 1.224039 -0.547747 14 6 0 0.666765 1.070830 0.410501 15 1 0 0.753001 1.062120 1.517990 16 1 0 0.680870 0.010901 0.095075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105744 0.000000 3 H 1.107618 1.766911 0.000000 4 C 1.540760 2.177663 2.166605 0.000000 5 H 2.166579 2.874076 2.250388 1.107615 0.000000 6 H 2.177660 2.284285 2.874832 1.105748 1.766902 7 C 2.594432 3.341629 3.323634 1.540039 2.163812 8 H 3.022905 3.497476 3.969140 2.179077 3.056964 9 H 3.515995 4.246183 4.098101 2.176566 2.379243 10 C 2.898119 3.860875 3.414867 2.517793 2.942519 11 H 3.939248 4.928998 4.340952 3.409401 3.628298 12 C 2.517593 3.442351 2.941533 2.898356 3.416168 13 H 3.409138 4.303177 3.627221 3.939554 4.342519 14 C 1.540025 2.168177 2.163785 2.594348 3.324337 15 H 2.179096 2.392184 3.057179 3.022130 3.968993 16 H 2.176580 2.592510 2.379686 3.516124 4.099215 6 7 8 9 10 6 H 0.000000 7 C 2.168147 0.000000 8 H 2.391636 1.110882 0.000000 9 H 2.593018 1.105962 1.770572 0.000000 10 C 3.442279 1.500340 2.133434 2.160525 0.000000 11 H 4.303331 2.213165 2.813019 2.405270 1.084310 12 C 3.860554 2.456756 2.891510 3.359752 1.337656 13 H 4.928736 3.471580 3.887598 4.277697 2.134938 14 C 3.340793 2.829228 3.048127 3.901887 2.456718 15 H 3.495537 3.047794 2.847423 4.150367 2.891411 16 H 4.245537 3.901951 4.150671 4.948990 3.359763 11 12 13 14 15 11 H 0.000000 12 C 2.134930 0.000000 13 H 2.528466 1.084307 0.000000 14 C 3.471549 1.500342 2.213188 0.000000 15 H 3.887574 2.133495 2.813246 1.110876 0.000000 16 H 4.277714 2.160551 2.405307 1.105958 1.770579 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 0.769140 -1.214973 -0.175836 2 1 0 1.140391 -2.054298 0.440911 3 1 0 1.123399 -1.414710 -1.206090 4 6 0 -0.771619 -1.213595 -0.175248 5 1 0 -1.126989 -1.413824 -1.205021 6 1 0 -1.143892 -2.051611 0.442670 7 6 0 -1.414558 0.095966 0.318107 8 1 0 -1.423930 0.109155 1.428871 9 1 0 -2.474327 0.130356 0.003690 10 6 0 -0.667429 1.302035 -0.169968 11 1 0 -1.261915 2.144059 -0.506586 12 6 0 0.670226 1.300668 -0.169764 13 1 0 1.266550 2.141465 -0.506188 14 6 0 1.414668 0.092969 0.318388 15 1 0 1.423491 0.105742 1.429155 16 1 0 2.474660 0.125241 0.004511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088532 4.6008537 2.5802364 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 146.4656689108 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTPRODUCTPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000000 0.000014 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) = -0.178023425210E-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 0.000037808 0.000025104 0.000007861 2 1 -0.000009078 0.000004290 0.000006743 3 1 -0.000002150 -0.000003551 -0.000015832 4 6 0.000038001 -0.000024943 0.000008142 5 1 -0.000002572 0.000003572 -0.000015622 6 1 -0.000008840 -0.000004356 0.000007121 7 6 -0.000017255 -0.000095473 -0.000000880 8 1 0.000019141 -0.000004874 0.000014289 9 1 -0.000002506 0.000051298 -0.000024364 10 6 -0.000050605 -0.000061081 0.000013569 11 1 0.000024837 0.000017210 -0.000001889 12 6 -0.000050570 0.000060929 0.000012903 13 1 0.000024759 -0.000016991 -0.000001899 14 6 -0.000017637 0.000095200 -0.000000254 15 1 0.000019068 0.000005058 0.000014232 16 1 -0.000002401 -0.000051392 -0.000024122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095473 RMS 0.000031040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067985 RMS 0.000016216 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= -4.56D-07 DEPred=-4.30D-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 --- 0.00264 0.00281 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 --- 0.08741 0.09218 0.09309 0.09873 0.11806 Eigenvalues --- 0.12416 0.16000 0.16004 0.19602 0.20666 Eigenvalues --- 0.21654 0.27097 0.27433 0.28298 0.30493 Eigenvalues --- 0.31275 0.32468 0.32763 0.32848 0.32944 Eigenvalues --- 0.32970 0.33011 0.33064 0.34544 0.35495 Eigenvalues --- 0.35973 0.58183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.35083833D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14523 -0.08930 -0.14283 0.08690 Iteration 1 RMS(Cart)= 0.00016837 RMS(Int)= 0.00000111 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 2.08955 0.00001 0.00005 0.00000 0.00005 2.08960 R2 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R3 2.91161 -0.00005 -0.00004 -0.00012 -0.00016 2.91145 R4 2.91023 -0.00003 -0.00001 -0.00014 -0.00015 2.91008 R5 2.09309 0.00002 0.00004 0.00002 0.00006 2.09315 R6 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R7 2.91025 -0.00003 -0.00001 -0.00014 -0.00015 2.91011 R8 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R9 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R10 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R11 2.04905 0.00003 0.00008 0.00004 0.00012 2.04917 R12 2.52780 -0.00007 -0.00003 -0.00008 -0.00011 2.52769 R13 2.04904 0.00003 0.00008 0.00004 0.00012 2.04916 R14 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R15 2.09925 0.00002 0.00009 -0.00003 0.00006 2.09931 R16 2.08996 0.00006 0.00011 0.00011 0.00022 2.09018 A1 1.84891 0.00000 0.00002 0.00001 0.00003 1.84894 A2 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91363 A3 1.90174 0.00001 0.00002 0.00003 0.00004 1.90178 A4 1.89690 0.00001 0.00001 0.00000 0.00001 1.89691 A5 1.89399 0.00000 -0.00001 0.00000 -0.00002 1.89397 A6 2.00235 -0.00001 0.00000 0.00000 0.00001 2.00236 A7 1.89687 0.00000 0.00001 0.00000 0.00000 1.89687 A8 1.91368 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A9 2.00244 -0.00001 0.00000 0.00001 0.00001 2.00245 A10 1.84889 0.00000 0.00002 0.00001 0.00003 1.84892 A11 1.89401 0.00000 -0.00001 0.00000 -0.00002 1.89399 A12 1.90168 0.00001 0.00002 0.00002 0.00004 1.90172 A13 1.91127 0.00001 0.00011 0.00007 0.00018 1.91145 A14 1.91284 -0.00001 -0.00010 -0.00002 -0.00012 1.91272 A15 1.95137 0.00001 0.00004 0.00004 0.00009 1.95145 A16 1.85023 0.00000 0.00004 0.00004 0.00008 1.85031 A17 1.89645 -0.00001 -0.00003 -0.00014 -0.00017 1.89629 A18 1.93874 0.00000 -0.00006 0.00000 -0.00005 1.93868 A19 2.04004 0.00000 0.00000 -0.00002 -0.00002 2.04002 A20 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A21 2.15209 0.00000 -0.00001 0.00003 0.00002 2.15210 A22 2.15211 0.00000 -0.00001 0.00003 0.00002 2.15212 A23 2.09100 0.00000 0.00000 -0.00001 0.00000 2.09100 A24 2.04008 0.00000 0.00000 -0.00002 -0.00002 2.04006 A25 1.95115 0.00001 0.00004 0.00004 0.00008 1.95122 A26 1.91132 0.00001 0.00011 0.00008 0.00018 1.91151 A27 1.91288 -0.00001 -0.00010 -0.00002 -0.00012 1.91276 A28 1.89654 -0.00001 -0.00003 -0.00014 -0.00016 1.89638 A29 1.93878 0.00000 -0.00005 0.00000 -0.00005 1.93872 A30 1.85025 0.00000 0.00004 0.00004 0.00008 1.85033 D1 -2.01249 0.00000 0.00000 0.00004 0.00004 -2.01245 D2 0.00105 0.00000 0.00001 0.00004 0.00004 0.00109 D3 2.14731 0.00000 0.00001 0.00005 0.00005 2.14737 D4 0.00109 0.00000 0.00001 0.00004 0.00004 0.00114 D5 2.01463 0.00000 0.00002 0.00003 0.00005 2.01468 D6 -2.12229 0.00000 0.00001 0.00004 0.00006 -2.12223 D7 2.12441 0.00000 0.00000 0.00003 0.00003 2.12444 D8 -2.14523 0.00000 0.00001 0.00002 0.00003 -2.14520 D9 0.00103 0.00000 0.00001 0.00004 0.00004 0.00107 D10 -2.83972 0.00000 0.00009 0.00004 0.00013 -2.83959 D11 -0.73687 0.00000 0.00015 -0.00006 0.00010 -0.73677 D12 1.28597 0.00001 0.00021 0.00002 0.00023 1.28620 D13 1.43788 0.00000 0.00007 0.00002 0.00008 1.43796 D14 -2.74245 -0.00001 0.00013 -0.00008 0.00005 -2.74240 D15 -0.71962 0.00000 0.00018 0.00000 0.00018 -0.71943 D16 -0.68703 -0.00001 0.00007 0.00002 0.00008 -0.68694 D17 1.41582 -0.00001 0.00013 -0.00008 0.00005 1.41588 D18 -2.84452 0.00000 0.00018 0.00000 0.00018 -2.84434 D19 -1.41732 0.00001 -0.00014 0.00002 -0.00011 -1.41744 D20 2.84310 0.00000 -0.00019 -0.00005 -0.00024 2.84286 D21 0.68553 0.00001 -0.00007 -0.00007 -0.00014 0.68538 D22 2.74092 0.00001 -0.00014 0.00003 -0.00011 2.74081 D23 0.71816 0.00000 -0.00019 -0.00005 -0.00024 0.71792 D24 -1.43941 0.00000 -0.00008 -0.00007 -0.00015 -1.43956 D25 0.73537 0.00000 -0.00016 0.00001 -0.00016 0.73522 D26 -1.28739 -0.00001 -0.00022 -0.00007 -0.00029 -1.28767 D27 2.83823 0.00000 -0.00010 -0.00009 -0.00019 2.83804 D28 2.42019 0.00000 0.00049 -0.00013 0.00036 2.42055 D29 -0.72509 -0.00001 0.00008 0.00006 0.00013 -0.72496 D30 -1.75152 0.00001 0.00063 -0.00010 0.00053 -1.75099 D31 1.38639 0.00000 0.00022 0.00009 0.00030 1.38669 D32 0.27729 0.00000 0.00064 -0.00014 0.00050 0.27778 D33 -2.86799 0.00000 0.00022 0.00005 0.00027 -2.86772 D34 -3.13765 0.00001 0.00044 -0.00020 0.00025 -3.13741 D35 0.00014 0.00000 0.00000 0.00000 0.00001 0.00014 D36 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D37 3.13780 -0.00001 -0.00044 0.00020 -0.00024 3.13756 D38 0.72536 0.00001 -0.00008 -0.00005 -0.00012 0.72524 D39 -1.38609 0.00000 -0.00022 -0.00008 -0.00029 -1.38638 D40 2.86818 0.00000 -0.00022 -0.00004 -0.00026 2.86792 D41 -2.41979 0.00000 -0.00049 0.00014 -0.00035 -2.42014 D42 1.75194 -0.00001 -0.00063 0.00011 -0.00052 1.75142 D43 -0.27697 0.00000 -0.00063 0.00015 -0.00049 -0.27746 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000723 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-4.705259D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5408 -DE/DX = -0.0001 ! ! R4 R(1,14) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1076 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1057 -DE/DX = 0.0 ! ! R7 R(4,7) 1.54 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1109 -DE/DX = 0.0 ! ! R9 R(7,9) 1.106 -DE/DX = 0.0001 ! ! R10 R(7,10) 1.5003 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0843 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3377 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0843 -DE/DX = 0.0 ! ! R14 R(12,14) 1.5003 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1109 -DE/DX = 0.0 ! ! R16 R(14,16) 1.106 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 105.9347 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6464 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.9616 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6844 -DE/DX = 0.0 ! ! A5 A(3,1,14) 108.5174 -DE/DX = 0.0 ! ! A6 A(4,1,14) 114.7264 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.6826 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6459 -DE/DX = 0.0 ! ! A9 A(1,4,7) 114.7314 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9339 -DE/DX = 0.0 ! ! A11 A(5,4,7) 108.5186 -DE/DX = 0.0 ! ! A12 A(6,4,7) 108.9582 -DE/DX = 0.0 ! ! A13 A(4,7,8) 109.5078 -DE/DX = 0.0 ! ! A14 A(4,7,9) 109.5977 -DE/DX = 0.0 ! ! A15 A(4,7,10) 111.8052 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.0102 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.6588 -DE/DX = 0.0 ! ! A18 A(9,7,10) 111.0815 -DE/DX = 0.0 ! ! A19 A(7,10,11) 116.8857 -DE/DX = 0.0 ! ! A20 A(7,10,12) 119.8085 -DE/DX = 0.0 ! ! A21 A(11,10,12) 123.3055 -DE/DX = 0.0 ! ! A22 A(10,12,13) 123.3066 -DE/DX = 0.0 ! ! A23 A(10,12,14) 119.8053 -DE/DX = 0.0 ! ! A24 A(13,12,14) 116.8878 -DE/DX = 0.0 ! ! A25 A(1,14,12) 111.7924 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.5107 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.5999 -DE/DX = 0.0 ! ! A28 A(12,14,15) 108.6638 -DE/DX = 0.0 ! ! A29 A(12,14,16) 111.0837 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.0116 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -115.3072 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0603 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 123.032 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0626 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 115.43 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -121.5982 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 121.7197 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -122.9128 -DE/DX = 0.0 ! ! D9 D(14,1,4,7) 0.059 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) -162.704 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -42.2195 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) 73.6806 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) 82.3844 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -157.1311 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) -41.231 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) -39.3638 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 81.1207 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -162.9791 -DE/DX = 0.0 ! ! D19 D(1,4,7,8) -81.2067 -DE/DX = 0.0 ! ! D20 D(1,4,7,9) 162.8977 -DE/DX = 0.0 ! ! D21 D(1,4,7,10) 39.2779 -DE/DX = 0.0 ! ! D22 D(5,4,7,8) 157.0432 -DE/DX = 0.0 ! ! D23 D(5,4,7,9) 41.1475 -DE/DX = 0.0 ! ! D24 D(5,4,7,10) -82.4722 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) 42.1337 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) -73.7619 -DE/DX = 0.0 ! ! D27 D(6,4,7,10) 162.6184 -DE/DX = 0.0 ! ! D28 D(4,7,10,11) 138.6665 -DE/DX = 0.0 ! ! D29 D(4,7,10,12) -41.5446 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) -100.3548 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) 79.4341 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) 15.8874 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) -164.3237 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) -179.7743 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) 0.0079 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) 0.0005 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) 179.7826 -DE/DX = 0.0 ! ! D38 D(10,12,14,1) 41.5603 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) -79.4172 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) 164.3348 -DE/DX = 0.0 ! ! D41 D(13,12,14,1) -138.6438 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) 100.3786 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) -15.8693 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672620 1.713034 0.003930 2 1 0 -1.468378 1.339717 0.674806 3 1 0 -0.939171 1.358199 -1.010891 4 6 0 -0.675078 3.253791 0.004572 5 1 0 -0.943872 3.608582 -1.009669 6 1 0 -1.471321 3.624000 0.676600 7 6 0 0.662627 3.900056 0.410290 8 1 0 0.749232 3.909540 1.517751 9 1 0 0.673482 4.959885 0.094388 10 6 0 1.835646 3.155926 -0.156559 11 1 0 2.652065 3.752503 -0.548076 12 6 0 1.837658 1.818271 -0.156392 13 1 0 2.655857 1.224039 -0.547747 14 6 0 0.666765 1.070830 0.410501 15 1 0 0.753001 1.062120 1.517990 16 1 0 0.680870 0.010901 0.095075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105744 0.000000 3 H 1.107618 1.766911 0.000000 4 C 1.540760 2.177663 2.166605 0.000000 5 H 2.166579 2.874076 2.250388 1.107615 0.000000 6 H 2.177660 2.284285 2.874832 1.105748 1.766902 7 C 2.594432 3.341629 3.323634 1.540039 2.163812 8 H 3.022905 3.497476 3.969140 2.179077 3.056964 9 H 3.515995 4.246183 4.098101 2.176566 2.379243 10 C 2.898119 3.860875 3.414867 2.517793 2.942519 11 H 3.939248 4.928998 4.340952 3.409401 3.628298 12 C 2.517593 3.442351 2.941533 2.898356 3.416168 13 H 3.409138 4.303177 3.627221 3.939554 4.342519 14 C 1.540025 2.168177 2.163785 2.594348 3.324337 15 H 2.179096 2.392184 3.057179 3.022130 3.968993 16 H 2.176580 2.592510 2.379686 3.516124 4.099215 6 7 8 9 10 6 H 0.000000 7 C 2.168147 0.000000 8 H 2.391636 1.110882 0.000000 9 H 2.593018 1.105962 1.770572 0.000000 10 C 3.442279 1.500340 2.133434 2.160525 0.000000 11 H 4.303331 2.213165 2.813019 2.405270 1.084310 12 C 3.860554 2.456756 2.891510 3.359752 1.337656 13 H 4.928736 3.471580 3.887598 4.277697 2.134938 14 C 3.340793 2.829228 3.048127 3.901887 2.456718 15 H 3.495537 3.047794 2.847423 4.150367 2.891411 16 H 4.245537 3.901951 4.150671 4.948990 3.359763 11 12 13 14 15 11 H 0.000000 12 C 2.134930 0.000000 13 H 2.528466 1.084307 0.000000 14 C 3.471549 1.500342 2.213188 0.000000 15 H 3.887574 2.133495 2.813246 1.110876 0.000000 16 H 4.277714 2.160551 2.405307 1.105958 1.770579 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 0.769140 -1.214973 -0.175836 2 1 0 1.140391 -2.054298 0.440911 3 1 0 1.123399 -1.414710 -1.206090 4 6 0 -0.771619 -1.213595 -0.175248 5 1 0 -1.126989 -1.413824 -1.205021 6 1 0 -1.143892 -2.051611 0.442670 7 6 0 -1.414558 0.095966 0.318107 8 1 0 -1.423930 0.109155 1.428871 9 1 0 -2.474327 0.130356 0.003690 10 6 0 -0.667429 1.302035 -0.169968 11 1 0 -1.261915 2.144059 -0.506586 12 6 0 0.670226 1.300668 -0.169764 13 1 0 1.266550 2.141465 -0.506188 14 6 0 1.414668 0.092969 0.318388 15 1 0 1.423491 0.105742 1.429155 16 1 0 2.474660 0.125241 0.004511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088532 4.6008537 2.5802364 ********************************************************************** 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 0.35637 -0.24359 -0.38390 -0.19731 -0.34951 2 1PX -0.04839 -0.14719 0.07132 0.14565 -0.18691 3 1PY 0.07679 -0.07733 0.06873 0.15969 0.06312 4 1PZ 0.02017 -0.02738 0.00584 0.09192 0.00565 5 2 H 1S 0.13564 -0.11420 -0.18872 -0.10178 -0.22129 6 3 H 1S 0.14211 -0.11439 -0.17208 -0.12810 -0.20122 7 4 C 1S 0.35634 0.24394 -0.38372 -0.19724 0.34952 8 1PX 0.04856 -0.14698 -0.07130 -0.14534 -0.18703 9 1PY 0.07669 0.07757 0.06892 0.15999 -0.06283 10 1PZ 0.02010 0.02737 0.00591 0.09190 -0.00543 11 5 H 1S 0.14208 0.11457 -0.17204 -0.12808 0.20123 12 6 H 1S 0.13565 0.11437 -0.18861 -0.10170 0.22131 13 7 C 1S 0.35645 0.46433 0.01555 0.36643 -0.07367 14 1PX 0.09266 -0.02197 0.02436 -0.11415 0.00710 15 1PY -0.00591 -0.00886 0.18616 0.01422 -0.27946 16 1PZ -0.03724 -0.02465 -0.00132 0.08371 -0.01292 17 8 H 1S 0.14653 0.19404 0.00670 0.21339 -0.04099 18 9 H 1S 0.12784 0.22543 -0.00157 0.21365 -0.04004 19 10 C 1S 0.35187 0.19861 0.43334 -0.20261 -0.28106 20 1PX 0.07184 -0.15590 0.13509 -0.20399 0.20608 21 1PY -0.09519 -0.07827 0.05023 -0.16623 -0.01386 22 1PZ 0.02968 0.02935 0.00074 0.09570 -0.01259 23 11 H 1S 0.10934 0.10014 0.18339 -0.11822 -0.20145 24 12 C 1S 0.35189 -0.19898 0.43314 -0.20255 0.28116 25 1PX -0.07204 -0.15559 -0.13514 0.20366 0.20600 26 1PY -0.09506 0.07856 0.05058 -0.16666 0.01353 27 1PZ 0.02964 -0.02937 0.00068 0.09576 0.01265 28 13 H 1S 0.10934 -0.10029 0.18329 -0.11818 0.20150 29 14 C 1S 0.35648 -0.46428 0.01512 0.36650 0.07359 30 1PX -0.09268 -0.02193 -0.02399 0.11417 0.00764 31 1PY -0.00571 0.00874 0.18619 0.01401 0.27940 32 1PZ -0.03729 0.02470 -0.00127 0.08376 0.01308 33 15 H 1S 0.14655 -0.19399 0.00650 0.21341 0.04099 34 16 H 1S 0.12785 -0.22540 -0.00177 0.21371 0.03998 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 0.18456 -0.00187 0.00447 -0.00721 0.05834 2 1PX 0.07756 0.16870 -0.01283 -0.28554 0.00077 3 1PY -0.10946 -0.16960 -0.20888 -0.24006 -0.13721 4 1PZ -0.11237 -0.10098 0.38345 -0.16259 0.22340 5 2 H 1S 0.11717 0.08623 0.25490 -0.00671 0.20352 6 3 H 1S 0.18269 0.12070 -0.21724 0.07178 -0.10558 7 4 C 1S -0.18457 -0.00155 0.00405 -0.00730 -0.05843 8 1PX 0.07735 -0.16920 0.01291 0.28500 0.00048 9 1PY 0.10956 -0.16948 -0.20852 -0.24039 0.13718 10 1PZ 0.11125 -0.10115 0.38383 -0.16299 -0.22348 11 5 H 1S -0.18202 0.12118 -0.21758 0.07199 0.10556 12 6 H 1S -0.11747 0.08627 0.25475 -0.00713 -0.20357 13 7 C 1S 0.21259 0.02321 -0.01925 -0.01636 0.03691 14 1PX -0.12864 -0.33674 -0.01101 0.03967 -0.25723 15 1PY -0.06595 0.01001 -0.06061 0.39725 -0.00612 16 1PZ 0.22447 -0.06092 0.31011 0.14592 -0.37328 17 8 H 1S 0.24202 -0.02496 0.20224 0.10201 -0.25010 18 9 H 1S 0.13727 0.23870 -0.06258 -0.05701 0.28507 19 10 C 1S -0.26387 0.02218 0.01125 0.01721 -0.08313 20 1PX 0.17506 -0.23086 0.07607 -0.28014 0.03486 21 1PY -0.11932 0.29559 0.19231 -0.08312 -0.07491 22 1PZ 0.07891 -0.13952 0.07354 0.21875 -0.04508 23 11 H 1S -0.27103 0.27316 0.06081 0.02854 -0.09412 24 12 C 1S 0.26385 0.02174 0.01170 0.01738 0.08310 25 1PX 0.17587 0.23122 -0.07539 0.28000 0.03382 26 1PY 0.11909 0.29491 0.19275 -0.08348 0.07509 27 1PZ -0.07922 -0.13930 0.07329 0.21887 0.04499 28 13 H 1S 0.27136 0.27270 0.06136 0.02880 0.09378 29 14 C 1S -0.21250 0.02360 -0.01966 -0.01645 -0.03685 30 1PX -0.12786 0.33702 0.01061 -0.03918 -0.25700 31 1PY 0.06639 0.00923 -0.06082 0.39731 0.00579 32 1PZ -0.22523 -0.06041 0.30941 0.14664 0.37343 33 15 H 1S -0.24244 -0.02457 0.20159 0.10239 0.25032 34 16 H 1S -0.13676 0.23897 -0.06272 -0.05737 -0.28482 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 0.07635 -0.04091 0.02848 0.00116 -0.01845 2 1PX -0.29956 0.00447 -0.10515 0.02741 0.44156 3 1PY 0.24722 -0.27669 0.20730 0.24324 0.03282 4 1PZ 0.19576 0.04913 -0.25176 0.34976 -0.02724 5 2 H 1S -0.09559 0.16295 -0.24686 0.01633 0.08113 6 3 H 1S -0.20164 -0.01633 0.14516 -0.29575 0.12357 7 4 C 1S 0.07627 0.04098 0.02845 -0.00104 -0.01846 8 1PX 0.30015 0.00521 0.10530 0.02918 -0.44139 9 1PY 0.24678 0.27695 0.20690 -0.24343 0.03251 10 1PZ 0.19535 -0.04933 -0.25151 -0.34970 -0.02896 11 5 H 1S -0.20173 0.01617 0.14476 0.29528 0.12524 12 6 H 1S -0.09554 -0.16314 -0.24665 -0.01720 0.08081 13 7 C 1S 0.01332 0.09731 0.00584 -0.02355 -0.00284 14 1PX 0.13140 0.43205 0.00056 -0.02681 0.32945 15 1PY -0.06237 0.00481 -0.17518 0.34465 -0.02964 16 1PZ -0.11157 -0.13568 0.31451 0.17271 0.03588 17 8 H 1S -0.07767 -0.05465 0.24654 0.13164 0.02995 18 9 H 1S -0.06447 -0.24172 -0.06893 -0.02292 -0.27715 19 10 C 1S -0.02877 0.03642 -0.06262 -0.01263 0.01286 20 1PX -0.34758 0.00325 0.09885 0.00160 -0.26340 21 1PY 0.10868 -0.27822 0.28682 -0.15488 0.01514 22 1PZ -0.15637 0.08455 0.05326 0.12707 0.08882 23 11 H 1S 0.23076 -0.17447 0.07936 -0.14844 0.12116 24 12 C 1S -0.02863 -0.03645 -0.06269 0.01252 0.01291 25 1PX 0.34791 0.00373 -0.09832 0.00052 0.26339 26 1PY 0.10809 0.27841 0.28667 0.15494 0.01552 27 1PZ -0.15622 -0.08458 0.05333 -0.12746 0.08823 28 13 H 1S 0.23092 0.17452 0.07906 0.14783 0.12199 29 14 C 1S 0.01326 -0.09726 0.00594 0.02361 -0.00273 30 1PX -0.13199 0.43200 -0.00105 -0.02584 -0.32966 31 1PY -0.06215 -0.00603 -0.17500 -0.34459 -0.03075 32 1PZ -0.11113 0.13586 0.31424 -0.17291 0.03515 33 15 H 1S -0.07732 0.05464 0.24644 -0.13168 0.02954 34 16 H 1S -0.06499 0.24177 -0.06880 0.02426 -0.27711 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 0.00982 0.05004 0.03815 0.11913 -0.14100 2 1PX 0.01373 0.00342 0.05060 0.10748 0.59159 3 1PY 0.24076 0.10046 0.07809 0.34704 0.08123 4 1PZ -0.27834 0.05949 0.03010 0.12209 0.02966 5 2 H 1S -0.28513 -0.01142 -0.01893 0.11498 -0.07043 6 3 H 1S 0.19575 -0.04037 -0.00770 0.07904 -0.05662 7 4 C 1S -0.00988 0.05003 -0.03814 0.11929 0.14079 8 1PX 0.01324 -0.00317 0.05042 -0.10628 0.59157 9 1PY -0.24075 0.10043 -0.07818 0.34732 -0.08278 10 1PZ 0.27835 0.05950 -0.03006 0.12186 -0.03018 11 5 H 1S -0.19546 -0.04044 0.00773 0.07923 0.05656 12 6 H 1S 0.28524 -0.01131 0.01890 0.11490 0.07034 13 7 C 1S 0.01458 -0.00831 0.01451 -0.06337 0.08424 14 1PX -0.00981 -0.04320 0.01587 -0.05816 0.19151 15 1PY 0.24049 -0.04441 -0.01457 0.47987 -0.04959 16 1PZ -0.20879 -0.18219 0.00404 0.04512 -0.08208 17 8 H 1S -0.16770 -0.18437 0.11203 -0.00161 0.01472 18 9 H 1S 0.07319 0.08342 -0.03465 -0.01500 0.15981 19 10 C 1S 0.01650 0.00419 -0.00474 -0.08015 -0.05226 20 1PX -0.02410 0.01139 0.00140 0.07935 0.13557 21 1PY -0.25935 0.22783 -0.25101 0.19621 0.09409 22 1PZ 0.08380 0.59319 -0.64115 -0.10656 0.01805 23 11 H 1S -0.18533 -0.01126 0.00542 -0.13016 0.07466 24 12 C 1S -0.01652 0.00420 0.00476 -0.08013 0.05211 25 1PX -0.02365 -0.01110 0.00173 -0.07890 0.13527 26 1PY 0.25938 0.22783 0.25097 0.19635 -0.09417 27 1PZ -0.08388 0.59321 0.64116 -0.10660 -0.01804 28 13 H 1S 0.18527 -0.01128 -0.00541 -0.13016 -0.07463 29 14 C 1S -0.01463 -0.00830 -0.01452 -0.06338 -0.08394 30 1PX -0.01021 0.04313 0.01591 0.05921 0.19121 31 1PY -0.24041 -0.04447 0.01452 0.47978 0.04891 32 1PZ 0.20881 -0.18214 -0.00401 0.04534 0.08181 33 15 H 1S 0.16777 -0.18433 -0.11201 -0.00163 -0.01446 34 16 H 1S -0.07308 0.08336 0.03462 -0.01509 -0.15980 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 -0.09809 0.15224 0.24521 -0.02931 0.03624 2 1PX -0.05712 0.06155 -0.24255 -0.00051 -0.10912 3 1PY -0.18618 0.31357 0.23921 -0.16226 0.06220 4 1PZ 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0.06908 24 12 C 1S -0.17024 -0.15860 0.07394 -0.05222 -0.11736 25 1PX -0.12855 -0.20183 0.29166 -0.03367 0.18299 26 1PY 0.31433 0.19930 -0.14528 0.05148 0.09968 27 1PZ -0.09558 -0.13983 -0.00372 -0.03639 0.03573 28 13 H 1S -0.08688 0.05465 -0.13788 0.00773 -0.06881 29 14 C 1S 0.24781 -0.01603 -0.17352 0.05487 0.03035 30 1PX -0.31416 -0.01981 0.25478 -0.20011 0.20707 31 1PY 0.08714 0.48037 0.00011 0.04210 0.00569 32 1PZ -0.27839 -0.00213 0.22556 0.12321 -0.31954 33 15 H 1S 0.12123 0.01613 -0.11447 -0.18808 0.31380 34 16 H 1S 0.03536 0.02095 -0.04007 0.19839 -0.32296 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 0.01237 -0.13030 0.06718 0.09903 2 1PX -0.02636 0.01266 -0.06042 0.00831 0.04582 3 1PY 0.12505 0.17367 0.07321 -0.15142 -0.06944 4 1PZ -0.17989 -0.21380 0.13843 0.31439 -0.00814 5 2 H 1S 0.26100 0.21144 0.06496 -0.31395 -0.10079 6 3 H 1S -0.08799 -0.18164 0.21224 0.19702 -0.07923 7 4 C 1S -0.08495 -0.01254 -0.12882 -0.07012 0.09938 8 1PX 0.02669 0.01262 0.06033 0.00969 -0.04601 9 1PY 0.12467 -0.17341 0.06985 0.15285 -0.06966 10 1PZ -0.18004 0.21402 0.14593 -0.31112 -0.00780 11 5 H 1S -0.08794 0.18181 0.21712 -0.19198 -0.07931 12 6 H 1S 0.26099 -0.21131 0.05754 0.31532 -0.10132 13 7 C 1S -0.05930 0.23085 -0.21108 0.09105 0.27065 14 1PX 0.24812 -0.01790 0.00709 0.01989 -0.14880 15 1PY 0.01080 0.05739 0.02121 -0.02058 0.12644 16 1PZ 0.23807 -0.02020 -0.27033 0.19871 0.03076 17 8 H 1S -0.21037 -0.13291 0.35900 -0.23834 -0.18340 18 9 H 1S 0.34517 -0.18193 0.05340 0.01038 -0.27928 19 10 C 1S -0.13059 -0.39309 -0.15855 -0.21110 -0.24355 20 1PX 0.08635 -0.20466 0.12713 -0.08439 0.22235 21 1PY -0.09330 -0.00916 -0.14822 -0.15767 -0.10073 22 1PZ 0.01980 0.00651 0.08229 0.03460 0.03354 23 11 H 1S 0.22085 0.20359 0.29268 0.23101 0.35001 24 12 C 1S -0.13033 0.39310 -0.16404 0.20683 -0.24364 25 1PX -0.08679 -0.20464 -0.12508 -0.08743 -0.22257 26 1PY -0.09333 0.00949 -0.15155 0.15403 -0.10049 27 1PZ 0.01972 -0.00649 0.08298 -0.03258 0.03356 28 13 H 1S 0.22092 -0.20351 0.29822 -0.22334 0.35026 29 14 C 1S -0.05942 -0.23102 -0.20847 -0.09607 0.27067 30 1PX -0.24849 -0.01781 -0.00747 0.01977 0.14907 31 1PY 0.01122 -0.05746 0.02090 0.02139 0.12600 32 1PZ 0.23865 0.01978 -0.26543 -0.20505 0.03099 33 15 H 1S -0.21101 0.13339 0.35290 0.24678 -0.18352 34 16 H 1S 0.34574 0.18174 0.05349 -0.00901 -0.27930 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S 0.10490 0.34441 0.38830 0.08187 2 1PX 0.07507 0.21049 0.03843 -0.04325 3 1PY -0.08584 -0.10850 -0.14616 -0.10581 4 1PZ -0.10472 -0.04406 -0.09344 -0.09964 5 2 H 1S -0.08557 -0.29984 -0.29668 -0.04672 6 3 H 1S -0.18588 -0.30687 -0.35094 -0.12053 7 4 C 1S -0.10554 0.34459 -0.38787 -0.08170 8 1PX 0.07571 -0.21059 0.03852 -0.04308 9 1PY 0.08592 -0.10827 0.14604 0.10587 10 1PZ 0.10470 -0.04350 0.09318 0.09954 11 5 H 1S 0.18648 -0.30671 0.35053 0.12037 12 6 H 1S 0.08607 -0.30013 0.29633 0.04655 13 7 C 1S 0.05655 -0.21838 0.07614 -0.33549 14 1PX -0.25490 0.09312 0.07597 0.11378 15 1PY -0.03687 0.10020 -0.04183 -0.02329 16 1PZ -0.04032 -0.02440 -0.00436 -0.12152 17 8 H 1S -0.00171 0.15663 -0.05147 0.29508 18 9 H 1S -0.24365 0.19956 0.00379 0.24019 19 10 C 1S 0.15734 -0.03309 0.01337 -0.18140 20 1PX 0.37801 0.02190 -0.12886 -0.11820 21 1PY -0.23086 -0.04816 0.17784 -0.23100 22 1PZ 0.10218 0.00972 -0.05944 0.11378 23 11 H 1S 0.24728 0.06116 -0.19726 0.23396 24 12 C 1S -0.15727 -0.03344 -0.01347 0.18142 25 1PX 0.37854 -0.02099 -0.12933 -0.11768 26 1PY 0.23024 -0.04758 -0.17766 0.23127 27 1PZ -0.10211 0.00946 0.05941 -0.11384 28 13 H 1S -0.24744 0.06051 0.19742 -0.23399 29 14 C 1S -0.05581 -0.21854 -0.07618 0.33562 30 1PX -0.25455 -0.09357 0.07609 0.11381 31 1PY 0.03720 0.10039 0.04182 0.02304 32 1PZ 0.04043 -0.02418 0.00446 0.12168 33 15 H 1S 0.00106 0.15653 0.05145 -0.29525 34 16 H 1S 0.24304 0.20023 -0.00378 -0.24028 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08719 2 1PX 0.02001 0.99630 3 1PY -0.03536 -0.02847 1.03173 4 1PZ 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0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.87182 7 4 C 1S 0.00000 1.08720 8 1PX 0.00000 0.00000 0.99643 9 1PY 0.00000 0.00000 0.00000 1.03156 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.12821 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.87183 12 6 H 1S 0.00000 0.87780 13 7 C 1S 0.00000 0.00000 1.08170 14 1PX 0.00000 0.00000 0.00000 1.07140 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11548 17 8 H 1S 0.00000 0.85916 18 9 H 1S 0.00000 0.00000 0.87131 19 10 C 1S 0.00000 0.00000 0.00000 1.11046 20 1PX 0.00000 0.00000 0.00000 0.00000 1.00381 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.02304 22 1PZ 0.00000 1.01883 23 11 H 1S 0.00000 0.00000 0.86557 24 12 C 1S 0.00000 0.00000 0.00000 1.11047 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00396 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 1.02291 27 1PZ 0.00000 1.01884 28 13 H 1S 0.00000 0.00000 0.86557 29 14 C 1S 0.00000 0.00000 0.00000 1.08169 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07145 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.98621 32 1PZ 0.00000 1.11544 33 15 H 1S 0.00000 0.00000 0.85915 34 16 H 1S 0.00000 0.00000 0.00000 0.87131 Gross orbital populations: 1 1 1 C 1S 1.08719 2 1PX 0.99630 3 1PY 1.03173 4 1PZ 1.12817 5 2 H 1S 0.87780 6 3 H 1S 0.87182 7 4 C 1S 1.08720 8 1PX 0.99643 9 1PY 1.03156 10 1PZ 1.12821 11 5 H 1S 0.87183 12 6 H 1S 0.87780 13 7 C 1S 1.08170 14 1PX 1.07140 15 1PY 0.98622 16 1PZ 1.11548 17 8 H 1S 0.85916 18 9 H 1S 0.87131 19 10 C 1S 1.11046 20 1PX 1.00381 21 1PY 1.02304 22 1PZ 1.01883 23 11 H 1S 0.86557 24 12 C 1S 1.11047 25 1PX 1.00396 26 1PY 1.02291 27 1PZ 1.01884 28 13 H 1S 0.86557 29 14 C 1S 1.08169 30 1PX 1.07145 31 1PY 0.98621 32 1PZ 1.11544 33 15 H 1S 0.85915 34 16 H 1S 0.87131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243389 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877797 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871818 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243395 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871832 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877795 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254795 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859156 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871309 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156150 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865574 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156165 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.865571 0.000000 0.000000 0.000000 14 C 0.000000 4.254793 0.000000 0.000000 15 H 0.000000 0.000000 0.859149 0.000000 16 H 0.000000 0.000000 0.000000 0.871311 Mulliken charges: 1 1 C -0.243389 2 H 0.122203 3 H 0.128182 4 C -0.243395 5 H 0.128168 6 H 0.122205 7 C -0.254795 8 H 0.140844 9 H 0.128691 10 C -0.156150 11 H 0.134426 12 C -0.156165 13 H 0.134429 14 C -0.254793 15 H 0.140851 16 H 0.128689 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006996 4 C 0.006978 7 C 0.014740 10 C -0.021724 12 C -0.021736 14 C 0.014747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656689108D+02 E-N=-2.509985722250D+02 KE=-2.116450990217D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074398 -1.101740 2 O -0.947615 -0.976041 3 O -0.945308 -0.963977 4 O -0.796647 -0.808149 5 O -0.758706 -0.774672 6 O -0.624899 -0.660292 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 -0.251926 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 -0.227687 29 V 0.232736 -0.215902 30 V 0.238326 -0.227060 31 V 0.240660 -0.175085 32 V 0.240770 -0.235250 33 V 0.242219 -0.233325 34 V 0.247343 -0.211120 Total kinetic energy from orbitals=-2.116450990217D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RPM6|ZDO|C6H10|SB6014|02-Nov-2017| 0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine po p=full gfprint||EX1_OPTPRODUCTPM6||0,1|C,-0.6726199244,1.7130336279,0. 00392996|H,-1.4683781311,1.3397171622,0.6748059066|H,-0.9391713404,1.3 581994379,-1.01089072|C,-0.6750784773,3.253791237,0.0045721328|H,-0.94 38724473,3.6085823891,-1.0096689867|H,-1.4713214741,3.6240000526,0.676 5995741|C,0.6626269405,3.9000555696,0.4102899283|H,0.7492317551,3.9095 400187,1.5177505056|H,0.6734818824,4.9598853507,0.0943877782|C,1.83564 62307,3.1559257806,-0.1565588652|H,2.6520646232,3.7525028384,-0.548076 2762|C,1.8376577793,1.8182714908,-0.1563916634|H,2.6558573737,1.224039 3051,-0.547747404|C,0.6667648304,1.0708303635,0.4105005738|H,0.7530005 972,1.0621195655,1.517989581|H,0.6808699823,0.0109008503,0.0950749751| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=2.112e-009|RMSF =3.104e-005|Dipole=-0.1779329,-0.0001771,0.0979105|PG=C01 [X(C6H10)]|| @ It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 13:48:49 2017. 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTPRODUCTPM6.chk" ----------------- EX1_OPTPRODUCTPM6 ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6726199244,1.7130336279,0.00392996 H,0,-1.4683781311,1.3397171622,0.6748059066 H,0,-0.9391713404,1.3581994379,-1.01089072 C,0,-0.6750784773,3.253791237,0.0045721328 H,0,-0.9438724473,3.6085823891,-1.0096689867 H,0,-1.4713214741,3.6240000526,0.6765995741 C,0,0.6626269405,3.9000555696,0.4102899283 H,0,0.7492317551,3.9095400187,1.5177505056 H,0,0.6734818824,4.9598853507,0.0943877782 C,0,1.8356462307,3.1559257806,-0.1565588652 H,0,2.6520646232,3.7525028384,-0.5480762762 C,0,1.8376577793,1.8182714908,-0.1563916634 H,0,2.6558573737,1.2240393051,-0.547747404 C,0,0.6667648304,1.0708303635,0.4105005738 H,0,0.7530005972,1.0621195655,1.517989581 H,0,0.6808699823,0.0109008503,0.0950749751 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5408 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.54 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1076 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1057 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.54 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1109 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.106 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5003 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0843 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.3377 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0843 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.5003 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1109 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.106 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.9347 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.6464 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 108.9616 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6844 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 108.5174 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 114.7264 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 108.6826 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.6459 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 114.7314 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 105.9339 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 108.5186 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 108.9582 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 109.5078 calculate D2E/DX2 analytically ! ! A14 A(4,7,9) 109.5977 calculate D2E/DX2 analytically ! ! A15 A(4,7,10) 111.8052 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.0102 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.6588 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 111.0815 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 116.8857 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 119.8085 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 123.3055 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 123.3066 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 119.8053 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 116.8878 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 111.7924 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 109.5107 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 109.5999 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 108.6638 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 111.0837 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 106.0116 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -115.3072 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0603 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) 123.032 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0626 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 115.43 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) -121.5982 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) 121.7197 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) -122.9128 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,7) 0.059 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,12) -162.704 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -42.2195 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) 73.6806 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,12) 82.3844 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) -157.1311 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) -41.231 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,12) -39.3638 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) 81.1207 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) -162.9791 calculate D2E/DX2 analytically ! ! D19 D(1,4,7,8) -81.2067 calculate D2E/DX2 analytically ! ! D20 D(1,4,7,9) 162.8977 calculate D2E/DX2 analytically ! ! D21 D(1,4,7,10) 39.2779 calculate D2E/DX2 analytically ! ! D22 D(5,4,7,8) 157.0432 calculate D2E/DX2 analytically ! ! D23 D(5,4,7,9) 41.1475 calculate D2E/DX2 analytically ! ! D24 D(5,4,7,10) -82.4722 calculate D2E/DX2 analytically ! ! D25 D(6,4,7,8) 42.1337 calculate D2E/DX2 analytically ! ! D26 D(6,4,7,9) -73.7619 calculate D2E/DX2 analytically ! ! D27 D(6,4,7,10) 162.6184 calculate D2E/DX2 analytically ! ! D28 D(4,7,10,11) 138.6665 calculate D2E/DX2 analytically ! ! D29 D(4,7,10,12) -41.5446 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) -100.3548 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) 79.4341 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) 15.8874 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) -164.3237 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) -179.7743 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) 0.0079 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) 0.0005 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,14) 179.7826 calculate D2E/DX2 analytically ! ! D38 D(10,12,14,1) 41.5603 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,15) -79.4172 calculate D2E/DX2 analytically ! ! D40 D(10,12,14,16) 164.3348 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,1) -138.6438 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) 100.3786 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) -15.8693 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 -0.672620 1.713034 0.003930 2 1 0 -1.468378 1.339717 0.674806 3 1 0 -0.939171 1.358199 -1.010891 4 6 0 -0.675078 3.253791 0.004572 5 1 0 -0.943872 3.608582 -1.009669 6 1 0 -1.471321 3.624000 0.676600 7 6 0 0.662627 3.900056 0.410290 8 1 0 0.749232 3.909540 1.517751 9 1 0 0.673482 4.959885 0.094388 10 6 0 1.835646 3.155926 -0.156559 11 1 0 2.652065 3.752503 -0.548076 12 6 0 1.837658 1.818271 -0.156392 13 1 0 2.655857 1.224039 -0.547747 14 6 0 0.666765 1.070830 0.410501 15 1 0 0.753001 1.062120 1.517990 16 1 0 0.680870 0.010901 0.095075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105744 0.000000 3 H 1.107618 1.766911 0.000000 4 C 1.540760 2.177663 2.166605 0.000000 5 H 2.166579 2.874076 2.250388 1.107615 0.000000 6 H 2.177660 2.284285 2.874832 1.105748 1.766902 7 C 2.594432 3.341629 3.323634 1.540039 2.163812 8 H 3.022905 3.497476 3.969140 2.179077 3.056964 9 H 3.515995 4.246183 4.098101 2.176566 2.379243 10 C 2.898119 3.860875 3.414867 2.517793 2.942519 11 H 3.939248 4.928998 4.340952 3.409401 3.628298 12 C 2.517593 3.442351 2.941533 2.898356 3.416168 13 H 3.409138 4.303177 3.627221 3.939554 4.342519 14 C 1.540025 2.168177 2.163785 2.594348 3.324337 15 H 2.179096 2.392184 3.057179 3.022130 3.968993 16 H 2.176580 2.592510 2.379686 3.516124 4.099215 6 7 8 9 10 6 H 0.000000 7 C 2.168147 0.000000 8 H 2.391636 1.110882 0.000000 9 H 2.593018 1.105962 1.770572 0.000000 10 C 3.442279 1.500340 2.133434 2.160525 0.000000 11 H 4.303331 2.213165 2.813019 2.405270 1.084310 12 C 3.860554 2.456756 2.891510 3.359752 1.337656 13 H 4.928736 3.471580 3.887598 4.277697 2.134938 14 C 3.340793 2.829228 3.048127 3.901887 2.456718 15 H 3.495537 3.047794 2.847423 4.150367 2.891411 16 H 4.245537 3.901951 4.150671 4.948990 3.359763 11 12 13 14 15 11 H 0.000000 12 C 2.134930 0.000000 13 H 2.528466 1.084307 0.000000 14 C 3.471549 1.500342 2.213188 0.000000 15 H 3.887574 2.133495 2.813246 1.110876 0.000000 16 H 4.277714 2.160551 2.405307 1.105958 1.770579 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 0.769140 -1.214973 -0.175836 2 1 0 1.140391 -2.054298 0.440911 3 1 0 1.123399 -1.414710 -1.206090 4 6 0 -0.771619 -1.213595 -0.175248 5 1 0 -1.126989 -1.413824 -1.205021 6 1 0 -1.143892 -2.051611 0.442670 7 6 0 -1.414558 0.095966 0.318107 8 1 0 -1.423930 0.109155 1.428871 9 1 0 -2.474327 0.130356 0.003690 10 6 0 -0.667429 1.302035 -0.169968 11 1 0 -1.261915 2.144059 -0.506586 12 6 0 0.670226 1.300668 -0.169764 13 1 0 1.266550 2.141465 -0.506188 14 6 0 1.414668 0.092969 0.318388 15 1 0 1.423491 0.105742 1.429155 16 1 0 2.474660 0.125241 0.004511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088532 4.6008537 2.5802364 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.453463146771 -2.295966143161 -0.332281442206 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.155027102583 -3.882060058716 0.833201713380 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 2.122916761848 -2.673413663738 -2.279179429678 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -1.458149354989 -2.293362522973 -0.331169908044 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.129699806893 -2.671739780415 -2.277159602639 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 -2.161642619155 -3.876982204673 0.836524251589 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 -2.673127863428 0.181350231324 0.601134242422 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 -2.690838353562 0.206273922494 2.700174706856 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 18 - 18 -4.675801291096 0.246337767006 0.006972735967 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 C10 Shell 10 SP 6 bf 19 - 22 -1.261258085484 2.460489830751 -0.321193374767 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 23 - 23 -2.384674120611 4.051683755176 -0.957308959666 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 C12 Shell 12 SP 6 bf 24 - 27 1.266543711605 2.457907067942 -0.320807220187 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 H13 Shell 13 S 6 bf 28 - 28 2.393432336939 4.046782201097 -0.956556051770 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.673335649682 0.175685412276 0.601666768803 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.690007327137 0.199823239826 2.700712257079 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 4.676429437860 0.236671564989 0.008523982758 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 146.4656689108 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_OPTPRODUCTPM6.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) = -0.178023425124E-02 A.U. after 2 cycles NFock= 1 Conv=0.30D-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 0.35637 -0.24359 -0.38390 -0.19731 -0.34951 2 1PX -0.04839 -0.14719 0.07132 0.14565 -0.18691 3 1PY 0.07679 -0.07733 0.06873 0.15969 0.06312 4 1PZ 0.02017 -0.02738 0.00584 0.09192 0.00565 5 2 H 1S 0.13564 -0.11420 -0.18872 -0.10178 -0.22129 6 3 H 1S 0.14211 -0.11439 -0.17208 -0.12810 -0.20122 7 4 C 1S 0.35634 0.24394 -0.38372 -0.19724 0.34952 8 1PX 0.04856 -0.14698 -0.07130 -0.14534 -0.18703 9 1PY 0.07669 0.07757 0.06892 0.15999 -0.06283 10 1PZ 0.02010 0.02737 0.00591 0.09190 -0.00543 11 5 H 1S 0.14208 0.11457 -0.17204 -0.12808 0.20123 12 6 H 1S 0.13565 0.11437 -0.18861 -0.10170 0.22131 13 7 C 1S 0.35645 0.46433 0.01555 0.36643 -0.07367 14 1PX 0.09266 -0.02197 0.02436 -0.11415 0.00710 15 1PY -0.00591 -0.00886 0.18616 0.01422 -0.27946 16 1PZ -0.03724 -0.02465 -0.00132 0.08371 -0.01292 17 8 H 1S 0.14653 0.19404 0.00670 0.21339 -0.04099 18 9 H 1S 0.12784 0.22543 -0.00157 0.21365 -0.04004 19 10 C 1S 0.35187 0.19861 0.43334 -0.20261 -0.28106 20 1PX 0.07184 -0.15590 0.13509 -0.20399 0.20608 21 1PY -0.09519 -0.07827 0.05023 -0.16623 -0.01386 22 1PZ 0.02968 0.02935 0.00074 0.09570 -0.01259 23 11 H 1S 0.10934 0.10014 0.18339 -0.11822 -0.20145 24 12 C 1S 0.35189 -0.19898 0.43314 -0.20255 0.28116 25 1PX -0.07204 -0.15559 -0.13514 0.20366 0.20600 26 1PY -0.09506 0.07856 0.05058 -0.16666 0.01353 27 1PZ 0.02964 -0.02937 0.00068 0.09576 0.01265 28 13 H 1S 0.10934 -0.10029 0.18329 -0.11818 0.20150 29 14 C 1S 0.35648 -0.46428 0.01512 0.36650 0.07359 30 1PX -0.09268 -0.02193 -0.02399 0.11417 0.00764 31 1PY -0.00571 0.00874 0.18619 0.01401 0.27940 32 1PZ -0.03729 0.02470 -0.00127 0.08376 0.01308 33 15 H 1S 0.14655 -0.19399 0.00650 0.21341 0.04099 34 16 H 1S 0.12785 -0.22540 -0.00177 0.21371 0.03998 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 0.18456 -0.00187 0.00447 -0.00721 0.05834 2 1PX 0.07756 0.16870 -0.01283 -0.28554 0.00077 3 1PY -0.10946 -0.16960 -0.20888 -0.24006 -0.13721 4 1PZ -0.11237 -0.10098 0.38345 -0.16259 0.22340 5 2 H 1S 0.11717 0.08623 0.25490 -0.00671 0.20352 6 3 H 1S 0.18269 0.12070 -0.21724 0.07178 -0.10558 7 4 C 1S -0.18457 -0.00155 0.00405 -0.00730 -0.05843 8 1PX 0.07735 -0.16920 0.01291 0.28500 0.00048 9 1PY 0.10956 -0.16948 -0.20852 -0.24039 0.13718 10 1PZ 0.11125 -0.10115 0.38383 -0.16299 -0.22348 11 5 H 1S -0.18202 0.12118 -0.21758 0.07199 0.10556 12 6 H 1S -0.11747 0.08627 0.25475 -0.00713 -0.20357 13 7 C 1S 0.21259 0.02321 -0.01925 -0.01636 0.03691 14 1PX -0.12864 -0.33674 -0.01101 0.03967 -0.25723 15 1PY -0.06595 0.01001 -0.06061 0.39725 -0.00612 16 1PZ 0.22447 -0.06092 0.31011 0.14592 -0.37328 17 8 H 1S 0.24202 -0.02496 0.20224 0.10201 -0.25010 18 9 H 1S 0.13727 0.23870 -0.06258 -0.05701 0.28507 19 10 C 1S -0.26387 0.02218 0.01125 0.01721 -0.08313 20 1PX 0.17506 -0.23086 0.07607 -0.28014 0.03486 21 1PY -0.11932 0.29559 0.19231 -0.08312 -0.07491 22 1PZ 0.07891 -0.13952 0.07354 0.21875 -0.04508 23 11 H 1S -0.27103 0.27316 0.06081 0.02854 -0.09412 24 12 C 1S 0.26385 0.02174 0.01170 0.01738 0.08310 25 1PX 0.17587 0.23122 -0.07539 0.28000 0.03382 26 1PY 0.11909 0.29491 0.19275 -0.08348 0.07509 27 1PZ -0.07922 -0.13930 0.07329 0.21887 0.04499 28 13 H 1S 0.27136 0.27270 0.06136 0.02880 0.09378 29 14 C 1S -0.21250 0.02360 -0.01966 -0.01645 -0.03685 30 1PX -0.12786 0.33702 0.01061 -0.03918 -0.25700 31 1PY 0.06639 0.00923 -0.06082 0.39731 0.00579 32 1PZ -0.22523 -0.06041 0.30941 0.14664 0.37343 33 15 H 1S -0.24244 -0.02457 0.20159 0.10239 0.25032 34 16 H 1S -0.13676 0.23897 -0.06272 -0.05737 -0.28482 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 0.07635 -0.04091 0.02848 0.00116 -0.01845 2 1PX -0.29956 0.00447 -0.10515 0.02741 0.44156 3 1PY 0.24722 -0.27669 0.20730 0.24324 0.03282 4 1PZ 0.19576 0.04913 -0.25176 0.34976 -0.02724 5 2 H 1S -0.09559 0.16295 -0.24686 0.01633 0.08113 6 3 H 1S -0.20164 -0.01633 0.14516 -0.29575 0.12357 7 4 C 1S 0.07627 0.04098 0.02845 -0.00104 -0.01846 8 1PX 0.30015 0.00521 0.10530 0.02918 -0.44139 9 1PY 0.24678 0.27695 0.20690 -0.24343 0.03251 10 1PZ 0.19535 -0.04933 -0.25151 -0.34970 -0.02896 11 5 H 1S -0.20173 0.01617 0.14476 0.29528 0.12524 12 6 H 1S -0.09554 -0.16314 -0.24665 -0.01720 0.08081 13 7 C 1S 0.01332 0.09731 0.00584 -0.02355 -0.00284 14 1PX 0.13140 0.43205 0.00056 -0.02681 0.32945 15 1PY -0.06237 0.00481 -0.17518 0.34465 -0.02964 16 1PZ -0.11157 -0.13568 0.31451 0.17271 0.03588 17 8 H 1S -0.07767 -0.05465 0.24654 0.13164 0.02995 18 9 H 1S -0.06447 -0.24172 -0.06893 -0.02292 -0.27715 19 10 C 1S -0.02877 0.03642 -0.06262 -0.01263 0.01286 20 1PX -0.34758 0.00325 0.09885 0.00160 -0.26340 21 1PY 0.10868 -0.27822 0.28682 -0.15488 0.01514 22 1PZ -0.15637 0.08455 0.05326 0.12707 0.08882 23 11 H 1S 0.23076 -0.17447 0.07936 -0.14844 0.12116 24 12 C 1S -0.02863 -0.03645 -0.06269 0.01252 0.01291 25 1PX 0.34791 0.00373 -0.09832 0.00052 0.26339 26 1PY 0.10809 0.27841 0.28667 0.15494 0.01552 27 1PZ -0.15622 -0.08458 0.05333 -0.12746 0.08823 28 13 H 1S 0.23092 0.17452 0.07906 0.14783 0.12199 29 14 C 1S 0.01326 -0.09726 0.00594 0.02361 -0.00273 30 1PX -0.13199 0.43200 -0.00105 -0.02584 -0.32966 31 1PY -0.06215 -0.00603 -0.17500 -0.34459 -0.03075 32 1PZ -0.11113 0.13586 0.31424 -0.17291 0.03515 33 15 H 1S -0.07732 0.05464 0.24644 -0.13168 0.02954 34 16 H 1S -0.06499 0.24177 -0.06880 0.02426 -0.27711 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 0.00982 0.05004 0.03815 0.11913 -0.14100 2 1PX 0.01373 0.00342 0.05060 0.10748 0.59159 3 1PY 0.24076 0.10046 0.07809 0.34704 0.08123 4 1PZ -0.27834 0.05949 0.03010 0.12209 0.02966 5 2 H 1S -0.28513 -0.01142 -0.01893 0.11498 -0.07043 6 3 H 1S 0.19575 -0.04037 -0.00770 0.07904 -0.05662 7 4 C 1S -0.00988 0.05003 -0.03814 0.11929 0.14079 8 1PX 0.01324 -0.00317 0.05042 -0.10628 0.59157 9 1PY -0.24075 0.10043 -0.07818 0.34732 -0.08278 10 1PZ 0.27835 0.05950 -0.03006 0.12186 -0.03018 11 5 H 1S -0.19546 -0.04044 0.00773 0.07923 0.05656 12 6 H 1S 0.28524 -0.01131 0.01890 0.11490 0.07034 13 7 C 1S 0.01458 -0.00831 0.01451 -0.06337 0.08424 14 1PX -0.00981 -0.04320 0.01587 -0.05816 0.19151 15 1PY 0.24049 -0.04441 -0.01457 0.47987 -0.04959 16 1PZ -0.20879 -0.18219 0.00404 0.04512 -0.08208 17 8 H 1S -0.16770 -0.18437 0.11203 -0.00161 0.01472 18 9 H 1S 0.07319 0.08342 -0.03465 -0.01500 0.15981 19 10 C 1S 0.01650 0.00419 -0.00474 -0.08015 -0.05226 20 1PX -0.02410 0.01139 0.00140 0.07935 0.13557 21 1PY -0.25935 0.22783 -0.25101 0.19621 0.09409 22 1PZ 0.08380 0.59319 -0.64115 -0.10656 0.01805 23 11 H 1S -0.18533 -0.01126 0.00542 -0.13016 0.07466 24 12 C 1S -0.01652 0.00420 0.00476 -0.08013 0.05211 25 1PX -0.02365 -0.01110 0.00173 -0.07890 0.13527 26 1PY 0.25938 0.22783 0.25097 0.19635 -0.09417 27 1PZ -0.08388 0.59321 0.64116 -0.10660 -0.01804 28 13 H 1S 0.18527 -0.01128 -0.00541 -0.13016 -0.07463 29 14 C 1S -0.01463 -0.00830 -0.01452 -0.06338 -0.08394 30 1PX -0.01021 0.04313 0.01591 0.05921 0.19121 31 1PY -0.24041 -0.04447 0.01452 0.47978 0.04891 32 1PZ 0.20881 -0.18214 -0.00401 0.04534 0.08181 33 15 H 1S 0.16777 -0.18433 -0.11201 -0.00163 -0.01446 34 16 H 1S -0.07308 0.08336 0.03462 -0.01509 -0.15980 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 -0.09809 0.15224 0.24521 -0.02931 0.03624 2 1PX -0.05712 0.06155 -0.24255 -0.00051 -0.10912 3 1PY -0.18618 0.31357 0.23921 -0.16226 0.06220 4 1PZ -0.13527 0.10192 0.15229 0.33665 -0.16221 5 2 H 1S 0.04916 0.06279 -0.02754 -0.31415 0.15346 6 3 H 1S -0.09943 0.00937 0.09263 0.34265 -0.14604 7 4 C 1S -0.09827 -0.15219 -0.24526 -0.02906 -0.03629 8 1PX 0.05612 0.06092 -0.24310 0.00049 -0.10906 9 1PY -0.18639 -0.31381 -0.23904 -0.16170 -0.06143 10 1PZ -0.13509 -0.10149 -0.15147 0.33742 0.16147 11 5 H 1S -0.09946 -0.00922 -0.09215 0.34307 0.14528 12 6 H 1S 0.04912 -0.06299 0.02719 -0.31458 -0.15258 13 7 C 1S 0.24770 0.01599 0.17363 0.05473 -0.03052 14 1PX 0.31420 -0.02085 0.25509 0.20021 0.20699 15 1PY 0.08630 -0.48035 -0.00053 0.04191 -0.00607 16 1PZ -0.27816 0.00239 -0.22540 0.12404 0.31983 17 8 H 1S 0.12121 -0.01623 0.11432 -0.18875 -0.31385 18 9 H 1S 0.03514 -0.02092 0.04020 0.19882 0.32322 19 10 C 1S -0.17014 0.15862 -0.07403 -0.05215 0.11726 20 1PX 0.12895 -0.20231 0.29202 0.03369 0.18286 21 1PY 0.31387 -0.19896 0.14484 0.05126 -0.10024 22 1PZ -0.09556 0.13979 0.00372 -0.03653 -0.03560 23 11 H 1S -0.08699 -0.05460 0.13782 0.00768 0.06908 24 12 C 1S -0.17024 -0.15860 0.07394 -0.05222 -0.11736 25 1PX -0.12855 -0.20183 0.29166 -0.03367 0.18299 26 1PY 0.31433 0.19930 -0.14528 0.05148 0.09968 27 1PZ -0.09558 -0.13983 -0.00372 -0.03639 0.03573 28 13 H 1S -0.08688 0.05465 -0.13788 0.00773 -0.06881 29 14 C 1S 0.24781 -0.01603 -0.17352 0.05487 0.03035 30 1PX -0.31416 -0.01981 0.25478 -0.20011 0.20707 31 1PY 0.08714 0.48038 0.00011 0.04210 0.00569 32 1PZ -0.27839 -0.00213 0.22556 0.12321 -0.31954 33 15 H 1S 0.12123 0.01613 -0.11447 -0.18808 0.31380 34 16 H 1S 0.03536 0.02095 -0.04007 0.19839 -0.32296 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 0.01237 -0.13030 0.06718 0.09903 2 1PX -0.02636 0.01266 -0.06042 0.00831 0.04582 3 1PY 0.12505 0.17367 0.07321 -0.15142 -0.06944 4 1PZ -0.17989 -0.21380 0.13843 0.31439 -0.00814 5 2 H 1S 0.26100 0.21144 0.06496 -0.31395 -0.10079 6 3 H 1S -0.08799 -0.18164 0.21224 0.19702 -0.07923 7 4 C 1S -0.08495 -0.01254 -0.12882 -0.07012 0.09938 8 1PX 0.02669 0.01262 0.06033 0.00969 -0.04601 9 1PY 0.12467 -0.17341 0.06985 0.15285 -0.06966 10 1PZ -0.18004 0.21402 0.14593 -0.31112 -0.00780 11 5 H 1S -0.08794 0.18181 0.21712 -0.19198 -0.07931 12 6 H 1S 0.26099 -0.21131 0.05754 0.31532 -0.10132 13 7 C 1S -0.05930 0.23085 -0.21108 0.09105 0.27065 14 1PX 0.24812 -0.01790 0.00709 0.01989 -0.14880 15 1PY 0.01080 0.05739 0.02121 -0.02058 0.12644 16 1PZ 0.23807 -0.02020 -0.27033 0.19871 0.03076 17 8 H 1S -0.21037 -0.13291 0.35900 -0.23834 -0.18340 18 9 H 1S 0.34517 -0.18193 0.05340 0.01038 -0.27928 19 10 C 1S -0.13059 -0.39309 -0.15855 -0.21110 -0.24355 20 1PX 0.08635 -0.20466 0.12713 -0.08439 0.22235 21 1PY -0.09330 -0.00916 -0.14822 -0.15767 -0.10073 22 1PZ 0.01980 0.00651 0.08229 0.03460 0.03354 23 11 H 1S 0.22085 0.20359 0.29268 0.23101 0.35001 24 12 C 1S -0.13033 0.39310 -0.16404 0.20683 -0.24364 25 1PX -0.08679 -0.20464 -0.12508 -0.08743 -0.22257 26 1PY -0.09333 0.00949 -0.15155 0.15403 -0.10049 27 1PZ 0.01972 -0.00649 0.08298 -0.03258 0.03356 28 13 H 1S 0.22092 -0.20351 0.29822 -0.22334 0.35026 29 14 C 1S -0.05942 -0.23102 -0.20847 -0.09607 0.27067 30 1PX -0.24849 -0.01781 -0.00747 0.01977 0.14907 31 1PY 0.01122 -0.05746 0.02090 0.02139 0.12600 32 1PZ 0.23865 0.01978 -0.26543 -0.20505 0.03099 33 15 H 1S -0.21101 0.13339 0.35290 0.24678 -0.18352 34 16 H 1S 0.34574 0.18174 0.05349 -0.00901 -0.27930 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S 0.10490 0.34441 0.38830 0.08187 2 1PX 0.07507 0.21049 0.03843 -0.04325 3 1PY -0.08584 -0.10850 -0.14616 -0.10581 4 1PZ -0.10472 -0.04406 -0.09344 -0.09964 5 2 H 1S -0.08557 -0.29984 -0.29668 -0.04672 6 3 H 1S -0.18588 -0.30687 -0.35094 -0.12053 7 4 C 1S -0.10554 0.34459 -0.38787 -0.08170 8 1PX 0.07571 -0.21059 0.03852 -0.04308 9 1PY 0.08592 -0.10827 0.14604 0.10587 10 1PZ 0.10470 -0.04350 0.09318 0.09954 11 5 H 1S 0.18648 -0.30671 0.35053 0.12037 12 6 H 1S 0.08607 -0.30013 0.29633 0.04655 13 7 C 1S 0.05655 -0.21838 0.07614 -0.33549 14 1PX -0.25490 0.09312 0.07597 0.11378 15 1PY -0.03687 0.10020 -0.04183 -0.02329 16 1PZ -0.04032 -0.02440 -0.00436 -0.12152 17 8 H 1S -0.00171 0.15663 -0.05147 0.29508 18 9 H 1S -0.24365 0.19956 0.00379 0.24019 19 10 C 1S 0.15734 -0.03309 0.01337 -0.18140 20 1PX 0.37801 0.02190 -0.12886 -0.11820 21 1PY -0.23086 -0.04816 0.17784 -0.23100 22 1PZ 0.10218 0.00972 -0.05944 0.11378 23 11 H 1S 0.24728 0.06116 -0.19726 0.23396 24 12 C 1S -0.15727 -0.03344 -0.01347 0.18142 25 1PX 0.37854 -0.02099 -0.12933 -0.11768 26 1PY 0.23024 -0.04758 -0.17766 0.23127 27 1PZ -0.10211 0.00946 0.05941 -0.11384 28 13 H 1S -0.24744 0.06051 0.19742 -0.23399 29 14 C 1S -0.05581 -0.21854 -0.07618 0.33562 30 1PX -0.25455 -0.09357 0.07609 0.11381 31 1PY 0.03720 0.10039 0.04182 0.02304 32 1PZ 0.04043 -0.02418 0.00446 0.12168 33 15 H 1S 0.00106 0.15653 0.05145 -0.29525 34 16 H 1S 0.24304 0.20023 -0.00378 -0.24028 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08719 2 1PX 0.02001 0.99630 3 1PY -0.03536 -0.02847 1.03173 4 1PZ 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1PZ -0.00799 -0.14431 0.10236 -0.23126 -0.01693 17 8 H 1S 0.00221 0.00243 0.00125 0.00140 -0.00914 18 9 H 1S -0.00588 -0.01077 -0.00514 -0.01093 -0.00137 19 10 C 1S 0.00354 0.00014 -0.00204 -0.00616 0.00737 20 1PX -0.00111 -0.00307 0.00738 0.01056 -0.00777 21 1PY -0.00623 0.00374 -0.00883 0.00684 -0.00025 22 1PZ -0.00640 0.00259 0.00270 -0.02781 -0.00140 23 11 H 1S 0.00265 0.02591 -0.01890 0.04541 0.01613 24 12 C 1S 0.00025 -0.02027 -0.01354 -0.01404 -0.00569 25 1PX -0.00011 0.00325 -0.01646 0.01086 0.00519 26 1PY 0.00386 0.02850 0.00885 0.02866 0.01155 27 1PZ 0.01050 0.02946 -0.03431 0.06100 0.02083 28 13 H 1S 0.00306 0.00834 0.00372 0.00451 0.00274 29 14 C 1S 0.00069 -0.00054 -0.00424 -0.00697 -0.00336 30 1PX -0.00157 0.01077 0.02269 -0.00528 -0.00220 31 1PY 0.00514 -0.00220 0.02052 0.00905 0.00411 32 1PZ 0.00737 -0.00862 0.00404 -0.00308 -0.00143 33 15 H 1S 0.05906 -0.00614 0.00549 -0.01069 -0.00307 34 16 H 1S -0.01528 0.03545 0.05783 0.00786 0.00439 11 12 13 14 15 11 5 H 1S 0.87183 12 6 H 1S 0.01494 0.87780 13 7 C 1S 0.00068 -0.00896 1.08170 14 1PX 0.00157 -0.00884 -0.04107 1.07140 15 1PY 0.00513 0.00104 -0.00484 -0.00394 0.98622 16 1PZ 0.00738 0.00196 0.02500 0.04289 -0.00283 17 8 H 1S 0.05903 -0.01783 0.50142 0.02104 0.00094 18 9 H 1S -0.01531 0.00851 0.51151 -0.79743 0.02613 19 10 C 1S 0.00029 0.03572 0.22992 0.24900 0.37753 20 1PX 0.00007 -0.02687 -0.20363 -0.11773 -0.31584 21 1PY 0.00382 -0.04311 -0.35803 -0.32251 -0.41189 22 1PZ 0.01055 0.01993 0.13318 0.12565 0.23300 23 11 H 1S 0.00304 -0.00913 -0.01888 -0.01359 -0.02379 24 12 C 1S 0.00354 0.00627 -0.00181 -0.01015 -0.00053 25 1PX 0.00110 -0.00188 0.00741 0.01832 0.02200 26 1PY -0.00624 -0.00819 0.00461 -0.01266 0.00501 27 1PZ -0.00642 -0.01381 -0.01142 -0.00678 -0.01794 28 13 H 1S 0.00266 0.00729 0.04484 0.04404 0.06665 29 14 C 1S 0.01980 0.01891 -0.02937 -0.02117 0.00267 30 1PX -0.01597 -0.01657 0.02117 0.01070 -0.00015 31 1PY -0.03128 -0.03108 0.00262 0.00002 -0.05052 32 1PZ -0.00802 -0.01248 0.01226 0.01696 -0.00205 33 15 H 1S 0.00223 0.00428 0.00348 0.00802 0.00100 34 16 H 1S -0.00590 -0.00552 0.01014 0.00500 -0.00098 16 17 18 19 20 16 1PZ 1.11548 17 8 H 1S 0.84196 0.85916 18 9 H 1S -0.27171 0.01889 0.87131 19 10 C 1S -0.16561 0.00336 -0.00724 1.11046 20 1PX 0.13502 0.00175 -0.00195 -0.04347 1.00381 21 1PY 0.24924 0.01643 0.00105 0.04582 -0.03269 22 1PZ 0.05280 0.03730 -0.01395 -0.01437 0.01148 23 11 H 1S 0.01790 0.02894 -0.01609 0.57468 -0.43657 24 12 C 1S -0.00516 0.00114 0.03708 0.32315 0.50972 25 1PX -0.00482 -0.00496 -0.04659 -0.50974 -0.60684 26 1PY -0.02456 -0.03779 0.01257 -0.00760 0.00429 27 1PZ -0.05536 -0.10154 0.03482 0.00504 -0.00275 28 13 H 1S -0.02622 0.00243 -0.01149 -0.01880 -0.02014 29 14 C 1S 0.01225 0.00348 0.01014 -0.00181 -0.00740 30 1PX -0.01696 -0.00802 -0.00499 0.01015 0.01830 31 1PY -0.00199 0.00101 -0.00096 -0.00055 -0.02202 32 1PZ -0.01505 0.00665 -0.00292 -0.00515 0.00479 33 15 H 1S 0.00666 0.02292 -0.00153 0.00113 0.00490 34 16 H 1S -0.00292 -0.00152 0.00441 0.03708 0.04662 21 22 23 24 25 21 1PY 1.02304 22 1PZ -0.00460 1.01883 23 11 H 1S 0.61914 -0.24783 0.86557 24 12 C 1S -0.00864 0.00521 -0.01880 1.11047 25 1PX -0.00263 0.00291 0.02015 0.04358 1.00396 26 1PY 0.24337 0.28808 0.00328 0.04573 0.03273 27 1PZ 0.28812 0.86012 -0.00429 -0.01434 -0.01150 28 13 H 1S 0.00333 -0.00429 -0.01336 0.57468 0.43791 29 14 C 1S 0.00462 -0.01142 0.04484 0.22991 0.20285 30 1PX 0.01265 0.00676 -0.04389 -0.24814 -0.11630 31 1PY 0.00503 -0.01796 0.06675 0.37810 0.31520 32 1PZ -0.02456 -0.05535 -0.02622 -0.16561 -0.13450 33 15 H 1S -0.03780 -0.10151 0.00243 0.00336 -0.00173 34 16 H 1S 0.01247 0.03481 -0.01149 -0.00724 0.00196 26 27 28 29 30 26 1PY 1.02291 27 1PZ -0.00458 1.01884 28 13 H 1S 0.61824 -0.24770 0.86557 29 14 C 1S -0.35845 0.13322 -0.01888 1.08169 30 1PX 0.32179 -0.12518 0.01353 0.04106 1.07145 31 1PY -0.41331 0.23335 -0.02383 -0.00493 0.00378 32 1PZ 0.24953 0.05277 0.01790 0.02503 -0.04293 33 15 H 1S 0.01643 0.03729 0.02896 0.50143 -0.02148 34 16 H 1S 0.00106 -0.01395 -0.01609 0.51152 0.79761 31 32 33 34 31 1PY 0.98621 32 1PZ -0.00277 1.11544 33 15 H 1S 0.00069 0.84195 0.85915 34 16 H 1S 0.02455 -0.27130 0.01888 0.87131 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08719 2 1PX 0.00000 0.99630 3 1PY 0.00000 0.00000 1.03173 4 1PZ 0.00000 0.00000 0.00000 1.12817 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.87780 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.87182 7 4 C 1S 0.00000 1.08720 8 1PX 0.00000 0.00000 0.99643 9 1PY 0.00000 0.00000 0.00000 1.03156 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.12821 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.87183 12 6 H 1S 0.00000 0.87780 13 7 C 1S 0.00000 0.00000 1.08170 14 1PX 0.00000 0.00000 0.00000 1.07140 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11548 17 8 H 1S 0.00000 0.85916 18 9 H 1S 0.00000 0.00000 0.87131 19 10 C 1S 0.00000 0.00000 0.00000 1.11046 20 1PX 0.00000 0.00000 0.00000 0.00000 1.00381 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.02304 22 1PZ 0.00000 1.01883 23 11 H 1S 0.00000 0.00000 0.86557 24 12 C 1S 0.00000 0.00000 0.00000 1.11047 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00396 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 1.02291 27 1PZ 0.00000 1.01884 28 13 H 1S 0.00000 0.00000 0.86557 29 14 C 1S 0.00000 0.00000 0.00000 1.08169 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07145 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.98621 32 1PZ 0.00000 1.11544 33 15 H 1S 0.00000 0.00000 0.85915 34 16 H 1S 0.00000 0.00000 0.00000 0.87131 Gross orbital populations: 1 1 1 C 1S 1.08719 2 1PX 0.99630 3 1PY 1.03173 4 1PZ 1.12817 5 2 H 1S 0.87780 6 3 H 1S 0.87182 7 4 C 1S 1.08720 8 1PX 0.99643 9 1PY 1.03156 10 1PZ 1.12821 11 5 H 1S 0.87183 12 6 H 1S 0.87780 13 7 C 1S 1.08170 14 1PX 1.07140 15 1PY 0.98622 16 1PZ 1.11548 17 8 H 1S 0.85916 18 9 H 1S 0.87131 19 10 C 1S 1.11046 20 1PX 1.00381 21 1PY 1.02304 22 1PZ 1.01883 23 11 H 1S 0.86557 24 12 C 1S 1.11047 25 1PX 1.00396 26 1PY 1.02291 27 1PZ 1.01884 28 13 H 1S 0.86557 29 14 C 1S 1.08169 30 1PX 1.07145 31 1PY 0.98621 32 1PZ 1.11544 33 15 H 1S 0.85915 34 16 H 1S 0.87131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243389 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877797 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871818 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243395 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871832 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877795 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254795 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859156 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871309 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156150 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865574 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156165 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.865571 0.000000 0.000000 0.000000 14 C 0.000000 4.254793 0.000000 0.000000 15 H 0.000000 0.000000 0.859149 0.000000 16 H 0.000000 0.000000 0.000000 0.871311 Mulliken charges: 1 1 C -0.243389 2 H 0.122203 3 H 0.128182 4 C -0.243395 5 H 0.128168 6 H 0.122205 7 C -0.254795 8 H 0.140844 9 H 0.128691 10 C -0.156150 11 H 0.134426 12 C -0.156165 13 H 0.134429 14 C -0.254793 15 H 0.140851 16 H 0.128689 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006996 4 C 0.006978 7 C 0.014740 10 C -0.021724 12 C -0.021736 14 C 0.014747 APT charges: 1 1 C -0.218681 2 H 0.111877 3 H 0.116736 4 C -0.218684 5 H 0.116734 6 H 0.111866 7 C -0.271763 8 H 0.129665 9 H 0.129019 10 C -0.143316 11 H 0.146461 12 C -0.143357 13 H 0.146467 14 C -0.271740 15 H 0.129671 16 H 0.129018 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009932 4 C 0.009916 7 C -0.013078 10 C 0.003145 12 C 0.003110 14 C -0.013052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656689108D+02 E-N=-2.509985722218D+02 KE=-2.116450990279D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074398 -1.101740 2 O -0.947615 -0.976041 3 O -0.945308 -0.963977 4 O -0.796647 -0.808149 5 O -0.758706 -0.774672 6 O -0.624899 -0.660292 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 -0.251926 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 -0.227687 29 V 0.232736 -0.215902 30 V 0.238326 -0.227060 31 V 0.240660 -0.175085 32 V 0.240770 -0.235250 33 V 0.242219 -0.233325 34 V 0.247343 -0.211120 Total kinetic energy from orbitals=-2.116450990279D+01 Exact polarizability: 57.668 -0.020 38.400 0.001 -2.597 29.442 Approx polarizability: 41.070 -0.016 25.545 0.001 -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 --- -43.2542 -2.4096 -0.7915 -0.0043 0.2595 0.6988 Low frequencies --- 3.2371 170.1319 366.9303 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6171822 2.1082990 5.5104677 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 -- -43.2534 170.1319 366.9303 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 1 -0.17 0.08 0.41 -0.02 0.04 0.17 -0.05 0.03 0.01 3 1 0.16 -0.33 0.25 -0.02 -0.19 0.08 -0.07 0.00 0.00 4 6 0.00 0.05 -0.14 0.00 -0.03 0.06 -0.05 -0.02 0.00 5 1 0.16 0.33 -0.25 0.02 -0.19 0.08 -0.07 0.00 0.00 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 1 0.15 -0.11 0.06 -0.38 0.01 -0.13 0.33 0.09 0.04 9 1 -0.01 0.00 0.18 0.00 0.00 -0.41 -0.04 -0.01 0.31 10 6 -0.02 0.00 0.04 0.00 0.03 0.08 0.00 -0.07 -0.19 11 1 -0.05 0.00 0.08 0.03 0.11 0.23 -0.01 -0.18 -0.45 12 6 -0.02 0.00 -0.04 0.00 0.03 0.08 0.00 0.07 0.19 13 1 -0.04 0.00 -0.08 -0.03 0.11 0.23 -0.01 0.18 0.45 14 6 0.02 0.02 -0.06 0.08 0.00 -0.13 0.04 0.01 -0.03 15 1 0.15 0.11 -0.06 0.38 0.01 -0.13 0.33 -0.09 -0.04 16 1 -0.01 0.00 -0.18 0.00 0.00 -0.41 -0.04 0.01 -0.31 4 5 6 A A A Frequencies -- 451.6905 507.7569 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 1 0.02 -0.01 0.17 0.12 -0.22 -0.06 0.00 0.07 0.14 3 1 0.07 -0.28 0.07 0.18 -0.27 -0.05 0.03 -0.30 0.01 4 6 0.02 -0.14 0.00 0.20 0.19 0.06 0.02 0.05 0.06 5 1 -0.07 -0.28 0.07 0.18 0.27 0.05 0.03 0.30 -0.01 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 1 0.38 -0.02 -0.05 -0.01 0.27 0.03 -0.43 0.07 0.06 9 1 0.15 -0.02 0.10 -0.05 -0.11 0.05 0.02 0.00 -0.25 10 6 0.00 0.16 0.01 -0.18 0.14 -0.10 0.07 -0.12 -0.01 11 1 -0.09 0.18 0.26 -0.06 0.16 -0.20 0.01 -0.22 -0.20 12 6 0.00 0.16 0.01 -0.18 -0.14 0.10 0.07 0.12 0.01 13 1 0.09 0.18 0.26 -0.06 -0.16 0.20 0.01 0.22 0.20 14 6 -0.20 -0.01 -0.06 -0.03 -0.15 -0.03 -0.06 0.01 -0.09 15 1 -0.38 -0.01 -0.05 -0.01 -0.27 -0.03 -0.43 -0.07 -0.06 16 1 -0.15 -0.02 0.10 -0.05 0.12 -0.05 0.02 0.00 0.25 7 8 9 A A A Frequencies -- 746.6215 776.8238 910.6711 Red. masses -- 1.2397 1.2224 1.9673 Frc consts -- 0.4072 0.4346 0.9613 IR Inten -- 45.3561 43.5988 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 1 0.23 -0.19 -0.33 0.07 -0.04 -0.10 0.27 -0.09 -0.13 3 1 -0.22 0.34 -0.11 -0.10 0.13 -0.04 -0.15 0.00 -0.07 4 6 0.02 -0.04 0.06 -0.01 0.02 0.04 -0.08 -0.10 0.03 5 1 0.22 0.34 -0.11 0.10 0.13 -0.04 0.15 0.00 -0.07 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 1 -0.19 0.07 0.00 0.16 0.12 -0.01 0.26 -0.05 -0.03 9 1 0.11 -0.05 -0.24 -0.09 -0.04 0.18 -0.20 0.15 0.33 10 6 0.00 0.04 -0.01 0.00 -0.04 -0.06 -0.01 0.06 0.05 11 1 -0.04 -0.02 -0.06 0.02 0.22 0.56 0.08 -0.01 -0.29 12 6 0.00 0.04 -0.01 0.00 -0.04 -0.06 0.01 0.06 0.05 13 1 0.04 -0.02 -0.06 -0.02 0.22 0.56 -0.08 -0.01 -0.29 14 6 -0.05 -0.01 0.01 0.04 -0.01 -0.02 0.12 0.04 -0.06 15 1 0.19 0.07 0.00 -0.16 0.13 -0.01 -0.26 -0.05 -0.03 16 1 -0.11 -0.05 -0.24 0.09 -0.04 0.18 0.20 0.15 0.33 10 11 12 A A A Frequencies -- 913.0246 939.2882 987.4061 Red. masses -- 2.0300 1.4094 2.3337 Frc consts -- 0.9970 0.7326 1.3406 IR Inten -- 0.4967 0.1220 8.2435 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 1 -0.10 0.28 0.26 -0.01 -0.05 -0.06 0.01 0.11 0.00 3 1 -0.06 -0.25 0.02 -0.03 0.13 -0.01 -0.37 0.03 -0.04 4 6 -0.05 -0.10 0.07 -0.01 -0.01 -0.04 0.12 0.12 0.07 5 1 -0.06 0.24 -0.02 -0.03 -0.13 0.01 0.37 0.03 -0.04 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 1 -0.18 0.19 0.00 -0.09 -0.18 0.01 0.31 -0.11 -0.08 9 1 0.19 -0.10 -0.31 0.07 0.06 -0.10 -0.04 -0.29 0.15 10 6 -0.06 0.09 -0.06 -0.03 0.07 0.09 -0.01 -0.02 0.07 11 1 -0.04 0.12 0.04 -0.02 -0.20 -0.60 -0.01 -0.14 -0.21 12 6 -0.06 -0.09 0.06 -0.03 -0.07 -0.09 0.01 -0.02 0.07 13 1 -0.04 -0.12 -0.04 -0.02 0.20 0.60 0.01 -0.14 -0.21 14 6 0.12 0.01 -0.03 0.04 -0.01 -0.02 -0.03 -0.07 -0.12 15 1 -0.18 -0.19 0.00 -0.08 0.18 -0.01 -0.31 -0.11 -0.08 16 1 0.19 0.10 0.31 0.07 -0.06 0.10 0.04 -0.29 0.15 13 14 15 A A A Frequencies -- 989.4735 1048.8265 1075.1925 Red. masses -- 1.9427 1.9614 2.1215 Frc consts -- 1.1206 1.2712 1.4450 IR Inten -- 17.0370 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 1 0.21 0.32 0.19 0.31 0.18 0.05 0.23 -0.02 -0.10 3 1 0.14 -0.08 0.04 -0.10 0.00 -0.03 -0.04 0.30 0.01 4 6 0.03 -0.11 0.04 -0.04 0.02 0.01 0.01 -0.04 -0.12 5 1 0.14 0.08 -0.04 0.10 0.00 -0.03 -0.04 -0.30 -0.01 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 1 0.10 0.03 0.01 0.08 -0.08 -0.02 -0.27 -0.23 0.09 9 1 -0.15 0.02 0.22 0.12 0.48 -0.11 0.07 0.22 -0.15 10 6 0.05 0.08 0.02 0.04 -0.14 0.04 -0.01 0.02 -0.11 11 1 0.30 0.16 -0.21 0.21 -0.01 0.03 0.13 0.21 0.14 12 6 0.05 -0.08 -0.02 -0.04 -0.14 0.04 -0.01 -0.02 0.11 13 1 0.30 -0.16 0.21 -0.21 -0.01 0.03 0.13 -0.21 -0.14 14 6 -0.13 -0.02 -0.01 -0.10 0.08 -0.04 -0.01 -0.03 -0.14 15 1 0.10 -0.03 -0.01 -0.08 -0.09 -0.02 -0.27 0.23 -0.09 16 1 -0.15 -0.02 -0.22 -0.12 0.48 -0.11 0.07 -0.22 0.15 16 17 18 A A A Frequencies -- 1117.7038 1143.1411 1157.8391 Red. masses -- 1.2246 1.1532 1.1816 Frc consts -- 0.9013 0.8879 0.9333 IR Inten -- 2.8575 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 1 0.00 0.00 0.00 -0.08 -0.10 -0.07 -0.38 -0.11 -0.01 3 1 0.17 0.09 0.01 0.04 0.18 0.03 0.49 0.20 0.10 4 6 0.02 -0.03 -0.03 -0.01 0.00 -0.06 0.01 -0.06 0.04 5 1 -0.17 0.09 0.01 0.04 -0.18 -0.03 0.49 -0.20 -0.10 6 1 0.00 0.00 0.00 -0.08 0.10 0.07 -0.37 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 1 0.06 0.52 -0.01 -0.07 0.41 0.03 -0.01 0.06 0.02 9 1 0.00 -0.31 0.01 -0.02 -0.50 0.01 0.01 0.18 -0.01 10 6 0.00 -0.04 0.05 0.02 0.01 0.02 -0.01 -0.02 0.00 11 1 0.25 0.07 -0.10 0.12 0.05 -0.04 -0.08 -0.05 0.03 12 6 0.00 -0.04 0.05 0.02 -0.01 -0.02 -0.01 0.02 0.00 13 1 -0.25 0.08 -0.10 0.12 -0.05 0.04 -0.08 0.05 -0.03 14 6 -0.02 0.05 -0.02 -0.01 0.02 -0.04 0.00 -0.04 -0.03 15 1 -0.05 0.52 -0.01 -0.07 -0.41 -0.03 -0.01 -0.06 -0.02 16 1 0.00 -0.31 0.01 -0.01 0.50 -0.01 0.01 -0.18 0.01 19 20 21 A A A Frequencies -- 1164.2743 1173.3465 1177.0887 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 1 0.42 0.29 0.11 -0.16 -0.11 -0.05 0.29 0.12 0.02 3 1 -0.26 -0.24 -0.08 0.00 0.02 0.02 -0.06 0.01 0.02 4 6 0.03 -0.02 -0.05 0.10 -0.03 0.01 0.01 -0.04 -0.06 5 1 0.26 -0.24 -0.08 0.01 0.02 0.02 -0.06 -0.01 -0.02 6 1 -0.42 0.29 0.11 0.16 -0.11 -0.05 0.29 -0.13 -0.02 7 6 -0.02 0.03 0.06 -0.02 0.04 0.02 0.01 0.08 -0.01 8 1 -0.10 -0.05 0.05 0.03 -0.33 0.02 0.03 0.45 -0.01 9 1 0.00 -0.27 -0.02 0.01 0.03 -0.04 0.01 0.24 0.00 10 6 -0.01 0.01 -0.02 0.00 0.00 -0.02 -0.01 -0.03 0.04 11 1 0.03 0.06 0.04 0.47 0.32 -0.06 -0.28 -0.21 0.05 12 6 0.01 0.01 -0.02 0.00 0.00 -0.02 -0.01 0.03 -0.04 13 1 -0.03 0.06 0.04 -0.47 0.32 -0.06 -0.29 0.21 -0.05 14 6 0.02 0.02 0.06 0.02 0.04 0.02 0.01 -0.07 0.01 15 1 0.10 -0.05 0.05 -0.04 -0.33 0.02 0.03 -0.45 0.01 16 1 0.00 -0.27 -0.02 -0.01 0.03 -0.04 0.01 -0.24 0.00 22 23 24 A A A Frequencies -- 1240.6959 1258.4823 1272.6708 Red. masses -- 1.0498 2.3747 1.1174 Frc consts -- 0.9521 2.2159 1.0664 IR Inten -- 2.0795 0.0714 35.4177 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 1 0.22 0.15 0.10 0.02 0.03 0.05 0.07 -0.12 -0.23 3 1 0.40 0.34 0.08 -0.01 0.01 -0.02 0.06 -0.25 0.08 4 6 0.00 -0.01 0.02 -0.19 0.08 0.03 -0.02 -0.04 -0.01 5 1 -0.39 0.34 0.08 0.01 0.01 -0.02 0.06 0.25 -0.08 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 1 0.00 -0.30 -0.02 -0.18 -0.11 0.00 0.41 -0.07 0.02 9 1 -0.03 -0.20 0.03 0.01 -0.25 0.07 0.10 -0.11 -0.40 10 6 -0.01 0.00 -0.01 -0.01 0.04 -0.01 0.00 -0.02 0.01 11 1 -0.08 -0.04 0.03 0.45 0.31 -0.14 0.02 0.00 0.00 12 6 0.01 0.00 -0.01 0.01 0.04 -0.01 0.00 0.02 -0.01 13 1 0.08 -0.04 0.03 -0.45 0.31 -0.14 0.02 0.00 0.00 14 6 0.00 0.02 -0.03 -0.06 -0.11 -0.01 -0.04 -0.03 -0.03 15 1 0.00 -0.29 -0.02 0.18 -0.11 0.00 0.40 0.07 -0.02 16 1 0.03 -0.20 0.03 -0.01 -0.25 0.07 0.10 0.11 0.40 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 -- 0.4141 15.9092 22.2602 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.01 0.04 0.02 0.01 0.02 -0.05 -0.02 2 1 -0.14 0.16 0.35 0.02 0.00 -0.01 -0.26 0.15 0.39 3 1 -0.17 0.35 -0.15 0.03 -0.02 0.01 -0.29 0.36 -0.19 4 6 0.03 0.05 0.01 -0.04 0.02 0.00 -0.02 -0.05 -0.02 5 1 -0.17 -0.35 0.15 -0.02 -0.01 0.01 0.29 0.36 -0.19 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 -0.04 -0.01 0.03 0.00 0.01 0.01 8 1 0.29 0.02 0.02 0.49 -0.02 0.03 0.02 0.01 0.00 9 1 0.06 0.01 -0.26 0.12 -0.09 -0.48 0.01 0.01 -0.02 10 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 6 -0.03 -0.01 -0.02 0.05 -0.01 0.03 0.00 0.00 0.01 15 1 0.28 -0.03 -0.02 -0.49 -0.02 0.03 -0.02 0.01 0.00 16 1 0.06 -0.02 0.26 -0.12 -0.09 -0.48 -0.01 0.01 -0.02 28 29 30 A A A Frequencies -- 1300.5480 1322.9226 1339.9965 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3789 5.1777 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 1 -0.16 0.02 0.09 0.24 0.12 0.01 -0.26 -0.22 -0.13 3 1 -0.22 -0.03 -0.07 0.28 0.12 0.07 -0.17 -0.15 -0.03 4 6 0.04 -0.08 -0.01 -0.06 0.06 0.02 -0.08 0.00 0.01 5 1 -0.22 0.03 0.07 0.28 -0.12 -0.07 0.17 -0.15 -0.03 6 1 -0.16 -0.02 -0.09 0.24 -0.12 -0.01 0.25 -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 1 -0.12 -0.34 -0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 9 1 -0.05 -0.41 0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 10 6 0.02 -0.03 0.00 0.08 0.10 -0.04 0.00 -0.05 0.01 11 1 -0.19 -0.13 0.07 -0.43 -0.24 0.10 -0.14 -0.12 0.07 12 6 0.02 0.03 0.00 0.08 -0.10 0.04 0.00 -0.05 0.01 13 1 -0.19 0.13 -0.07 -0.43 0.24 -0.10 0.14 -0.12 0.07 14 6 0.00 -0.16 0.01 -0.02 0.02 -0.01 -0.04 0.15 -0.02 15 1 -0.12 0.34 0.01 0.02 0.14 -0.01 0.04 -0.27 -0.01 16 1 -0.05 0.41 -0.12 -0.01 0.19 0.02 0.00 -0.41 0.01 31 32 33 A A A Frequencies -- 1358.4528 1786.2603 2655.9740 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 1 -0.35 -0.23 -0.10 0.02 0.01 0.01 0.15 -0.33 0.21 3 1 -0.32 -0.17 -0.07 0.01 0.01 0.00 -0.15 0.10 0.42 4 6 0.08 -0.06 -0.03 0.01 0.00 0.00 0.00 -0.02 0.05 5 1 -0.32 0.18 0.07 -0.01 0.01 0.00 -0.15 -0.10 -0.42 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 1 0.01 0.11 0.00 0.00 -0.07 -0.03 -0.01 0.00 0.28 9 1 -0.03 0.18 0.02 -0.01 -0.21 0.11 0.19 -0.01 0.04 10 6 0.06 0.10 -0.04 0.59 0.06 -0.02 0.00 0.00 0.00 11 1 -0.27 -0.14 0.05 0.12 -0.24 0.09 -0.01 0.02 -0.01 12 6 0.06 -0.10 0.04 -0.59 0.06 -0.03 0.00 0.00 0.00 13 1 -0.27 0.14 -0.05 -0.12 -0.24 0.09 -0.01 -0.01 0.01 14 6 -0.06 0.09 -0.02 0.05 -0.02 0.01 -0.01 0.00 0.02 15 1 0.01 -0.11 0.00 0.00 -0.07 -0.03 -0.01 0.00 -0.28 16 1 -0.03 -0.18 -0.02 0.01 -0.21 0.11 0.19 0.01 -0.04 34 35 36 A A A Frequencies -- 2667.1396 2675.5284 2688.3133 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5778 7.1254 94.2644 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 1 0.07 -0.16 0.11 -0.09 0.21 -0.14 0.16 -0.35 0.23 3 1 -0.09 0.05 0.24 0.07 -0.05 -0.20 -0.15 0.10 0.39 4 6 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 0.02 -0.05 5 1 0.09 0.05 0.24 0.07 0.05 0.20 0.15 0.10 0.39 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 1 0.03 0.00 -0.49 -0.03 0.00 0.46 -0.02 0.00 0.23 9 1 -0.37 0.01 -0.09 0.39 -0.01 0.09 0.23 -0.01 0.06 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.03 0.01 -0.03 0.04 -0.01 -0.02 0.02 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.03 0.01 -0.03 -0.04 0.01 0.02 0.02 -0.01 14 6 -0.03 0.00 0.04 -0.03 0.00 0.04 0.02 0.00 -0.02 15 1 -0.03 0.00 -0.49 -0.03 0.00 -0.46 0.02 0.00 0.23 16 1 0.37 0.01 -0.09 0.39 0.01 -0.09 -0.23 -0.01 0.06 37 38 39 A A A Frequencies -- 2739.9556 2741.0031 2741.6124 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6539 43.8262 35.2424 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 1 0.16 -0.38 0.29 0.02 -0.04 0.03 -0.15 0.36 -0.27 3 1 0.15 -0.08 -0.45 0.03 -0.02 -0.09 -0.15 0.08 0.45 4 6 -0.03 -0.03 -0.01 0.00 -0.01 -0.01 -0.02 -0.03 -0.01 5 1 0.15 0.08 0.45 0.03 0.02 0.09 0.15 0.08 0.45 6 1 0.16 0.38 -0.29 0.02 0.05 -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 1 0.00 0.00 -0.04 0.00 0.00 0.45 0.00 0.00 0.15 9 1 0.11 -0.01 0.03 -0.51 0.02 -0.16 -0.12 0.00 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.01 0.00 -0.01 -0.02 0.01 0.01 0.01 -0.01 14 6 -0.01 0.01 0.00 0.04 0.00 0.02 -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 0.11 0.01 -0.03 -0.50 -0.01 0.16 0.13 0.00 -0.04 40 41 42 A A A Frequencies -- 2742.4812 2755.2098 2768.3263 Red. masses -- 1.0472 1.0695 1.0802 Frc consts -- 4.6405 4.7835 4.8772 IR Inten -- 14.2215 73.0371 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 1 -0.05 0.13 -0.10 0.00 0.01 0.00 0.01 -0.01 0.01 3 1 -0.03 0.02 0.11 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 0.02 0.11 0.00 0.00 0.00 -0.01 0.00 -0.02 6 1 0.05 0.13 -0.10 0.00 -0.01 0.00 -0.01 -0.01 0.01 7 6 -0.03 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 8 1 0.00 0.00 -0.43 0.00 0.00 0.05 0.00 0.00 0.00 9 1 0.49 -0.02 0.15 0.01 0.00 0.00 -0.07 0.00 -0.02 10 6 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.03 -0.04 0.02 11 1 -0.03 0.04 -0.02 0.39 -0.54 0.22 -0.39 0.54 -0.22 12 6 0.00 -0.01 0.00 -0.03 -0.04 0.02 -0.03 -0.04 0.02 13 1 0.03 0.04 -0.02 0.39 0.54 -0.22 0.39 0.54 -0.22 14 6 0.04 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 15 1 0.00 0.00 -0.43 0.00 0.00 -0.05 0.00 0.00 0.00 16 1 -0.50 -0.01 0.15 0.01 0.00 0.00 0.07 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 391.58140 392.26225 699.44801 X 0.01357 0.99991 -0.00001 Y 0.99990 -0.01357 -0.00316 Z 0.00316 -0.00004 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 4.60085 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 1117.67 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 0.631275D-49 -49.199782 -113.286684 Total V=0 0.110883D+14 13.044866 30.036914 Vib (Bot) 0.184076D-61 -61.735002 -142.150096 Vib (Bot) 1 0.118448D+01 0.073527 0.169301 Vib (Bot) 2 0.497205D+00 -0.303465 -0.698753 Vib (Bot) 3 0.379135D+00 -0.421206 -0.969862 Vib (Bot) 4 0.321450D+00 -0.492887 -1.134915 Vib (V=0) 0.323329D+01 0.509645 1.173501 Vib (V=0) 1 0.178569D+01 0.251805 0.579802 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 11.672779 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037808 0.000025104 0.000007860 2 1 -0.000009078 0.000004290 0.000006743 3 1 -0.000002150 -0.000003551 -0.000015832 4 6 0.000038000 -0.000024943 0.000008142 5 1 -0.000002572 0.000003572 -0.000015621 6 1 -0.000008840 -0.000004356 0.000007121 7 6 -0.000017255 -0.000095473 -0.000000879 8 1 0.000019141 -0.000004874 0.000014290 9 1 -0.000002506 0.000051298 -0.000024364 10 6 -0.000050605 -0.000061081 0.000013569 11 1 0.000024837 0.000017210 -0.000001890 12 6 -0.000050570 0.000060929 0.000012904 13 1 0.000024759 -0.000016991 -0.000001899 14 6 -0.000017636 0.000095200 -0.000000253 15 1 0.000019068 0.000005058 0.000014232 16 1 -0.000002401 -0.000051392 -0.000024122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095473 RMS 0.000031040 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067985 RMS 0.000016216 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: D4 D1 D5 D7 D6 1 0.24197 0.23750 0.23750 0.23505 0.23503 D2 D8 D3 D9 D22 1 0.23303 0.23057 0.23056 0.22811 -0.17002 Angle between quadratic step and forces= 81.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044493 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08955 0.00001 0.00000 0.00005 0.00005 2.08960 R2 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R3 2.91161 -0.00005 0.00000 -0.00011 -0.00011 2.91150 R4 2.91023 -0.00003 0.00000 -0.00015 -0.00015 2.91008 R5 2.09309 0.00002 0.00000 0.00007 0.00007 2.09316 R6 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R7 2.91025 -0.00003 0.00000 -0.00012 -0.00012 2.91013 R8 2.09926 0.00002 0.00000 0.00007 0.00007 2.09933 R9 2.08996 0.00006 0.00000 0.00024 0.00024 2.09021 R10 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R11 2.04905 0.00003 0.00000 0.00012 0.00012 2.04917 R12 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 R13 2.04904 0.00003 0.00000 0.00011 0.00011 2.04915 R14 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83517 R15 2.09925 0.00002 0.00000 0.00005 0.00005 2.09930 R16 2.08996 0.00006 0.00000 0.00024 0.00024 2.09019 A1 1.84891 0.00000 0.00000 0.00001 0.00001 1.84892 A2 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91364 A3 1.90174 0.00001 0.00000 0.00010 0.00010 1.90184 A4 1.89690 0.00001 0.00000 0.00003 0.00003 1.89693 A5 1.89399 0.00000 0.00000 -0.00001 -0.00001 1.89398 A6 2.00235 -0.00001 0.00000 -0.00007 -0.00007 2.00228 A7 1.89687 0.00000 0.00000 0.00000 0.00000 1.89686 A8 1.91368 -0.00001 0.00000 -0.00006 -0.00006 1.91363 A9 2.00244 -0.00001 0.00000 0.00002 0.00002 2.00246 A10 1.84889 0.00000 0.00000 -0.00001 -0.00001 1.84889 A11 1.89401 0.00000 0.00000 0.00002 0.00002 1.89402 A12 1.90168 0.00001 0.00000 0.00004 0.00004 1.90171 A13 1.91127 0.00001 0.00000 0.00017 0.00017 1.91144 A14 1.91284 -0.00001 0.00000 -0.00011 -0.00011 1.91273 A15 1.95137 0.00001 0.00000 0.00017 0.00017 1.95153 A16 1.85023 0.00000 0.00000 0.00003 0.00003 1.85026 A17 1.89645 -0.00001 0.00000 -0.00020 -0.00020 1.89625 A18 1.93874 0.00000 0.00000 -0.00006 -0.00006 1.93868 A19 2.04004 0.00000 0.00000 -0.00002 -0.00002 2.04003 A20 2.09105 0.00000 0.00000 -0.00002 -0.00002 2.09104 A21 2.15209 0.00000 0.00000 0.00003 0.00003 2.15212 A22 2.15211 0.00000 0.00000 0.00005 0.00005 2.15215 A23 2.09100 0.00000 0.00000 -0.00007 -0.00007 2.09092 A24 2.04008 0.00000 0.00000 0.00002 0.00002 2.04010 A25 1.95115 0.00001 0.00000 -0.00006 -0.00006 1.95109 A26 1.91132 0.00001 0.00000 0.00022 0.00022 1.91154 A27 1.91288 -0.00001 0.00000 -0.00007 -0.00007 1.91281 A28 1.89654 -0.00001 0.00000 -0.00011 -0.00011 1.89643 A29 1.93878 0.00000 0.00000 -0.00002 -0.00002 1.93875 A30 1.85025 0.00000 0.00000 0.00006 0.00006 1.85031 D1 -2.01249 0.00000 0.00000 0.00108 0.00108 -2.01141 D2 0.00105 0.00000 0.00000 0.00104 0.00104 0.00209 D3 2.14731 0.00000 0.00000 0.00105 0.00105 2.14837 D4 0.00109 0.00000 0.00000 0.00108 0.00108 0.00217 D5 2.01463 0.00000 0.00000 0.00104 0.00104 2.01567 D6 -2.12229 0.00000 0.00000 0.00105 0.00105 -2.12124 D7 2.12441 0.00000 0.00000 0.00105 0.00105 2.12546 D8 -2.14523 0.00000 0.00000 0.00100 0.00100 -2.14423 D9 0.00103 0.00000 0.00000 0.00102 0.00102 0.00205 D10 -2.83972 0.00000 0.00000 -0.00074 -0.00074 -2.84046 D11 -0.73687 0.00000 0.00000 -0.00077 -0.00077 -0.73764 D12 1.28597 0.00001 0.00000 -0.00062 -0.00062 1.28535 D13 1.43788 0.00000 0.00000 -0.00079 -0.00079 1.43708 D14 -2.74245 -0.00001 0.00000 -0.00083 -0.00083 -2.74328 D15 -0.71962 0.00000 0.00000 -0.00067 -0.00068 -0.72029 D16 -0.68703 -0.00001 0.00000 -0.00078 -0.00078 -0.68781 D17 1.41582 -0.00001 0.00000 -0.00081 -0.00081 1.41501 D18 -2.84452 0.00000 0.00000 -0.00066 -0.00066 -2.84518 D19 -1.41732 0.00001 0.00000 -0.00067 -0.00067 -1.41800 D20 2.84310 0.00000 0.00000 -0.00075 -0.00075 2.84235 D21 0.68553 0.00001 0.00000 -0.00070 -0.00070 0.68482 D22 2.74092 0.00001 0.00000 -0.00069 -0.00069 2.74023 D23 0.71816 0.00000 0.00000 -0.00076 -0.00076 0.71740 D24 -1.43941 0.00000 0.00000 -0.00072 -0.00072 -1.44013 D25 0.73537 0.00000 0.00000 -0.00070 -0.00070 0.73467 D26 -1.28739 -0.00001 0.00000 -0.00078 -0.00078 -1.28817 D27 2.83823 0.00000 0.00000 -0.00074 -0.00074 2.83749 D28 2.42019 0.00000 0.00000 0.00044 0.00044 2.42063 D29 -0.72509 -0.00001 0.00000 0.00011 0.00011 -0.72498 D30 -1.75152 0.00001 0.00000 0.00062 0.00062 -1.75090 D31 1.38639 0.00000 0.00000 0.00029 0.00029 1.38668 D32 0.27729 0.00000 0.00000 0.00051 0.00051 0.27779 D33 -2.86799 0.00000 0.00000 0.00018 0.00018 -2.86781 D34 -3.13765 0.00001 0.00000 0.00036 0.00036 -3.13729 D35 0.00014 0.00000 0.00000 0.00013 0.00013 0.00027 D36 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D37 3.13780 -0.00001 0.00000 -0.00022 -0.00022 3.13758 D38 0.72536 0.00001 0.00000 0.00017 0.00017 0.72553 D39 -1.38609 0.00000 0.00000 0.00001 0.00001 -1.38608 D40 2.86818 0.00000 0.00000 0.00002 0.00002 2.86820 D41 -2.41979 0.00000 0.00000 -0.00004 -0.00004 -2.41984 D42 1.75194 -0.00001 0.00000 -0.00021 -0.00021 1.75173 D43 -0.27697 0.00000 0.00000 -0.00019 -0.00019 -0.27716 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001664 0.001800 YES RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-5.144864D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5408 -DE/DX = -0.0001 ! ! R4 R(1,14) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1076 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1057 -DE/DX = 0.0 ! ! R7 R(4,7) 1.54 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1109 -DE/DX = 0.0 ! ! R9 R(7,9) 1.106 -DE/DX = 0.0001 ! ! R10 R(7,10) 1.5003 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0843 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3377 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0843 -DE/DX = 0.0 ! ! R14 R(12,14) 1.5003 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1109 -DE/DX = 0.0 ! ! R16 R(14,16) 1.106 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 105.9347 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6464 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.9616 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6844 -DE/DX = 0.0 ! ! A5 A(3,1,14) 108.5174 -DE/DX = 0.0 ! ! A6 A(4,1,14) 114.7264 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.6826 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6459 -DE/DX = 0.0 ! ! A9 A(1,4,7) 114.7314 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9339 -DE/DX = 0.0 ! ! A11 A(5,4,7) 108.5186 -DE/DX = 0.0 ! ! A12 A(6,4,7) 108.9582 -DE/DX = 0.0 ! ! A13 A(4,7,8) 109.5078 -DE/DX = 0.0 ! ! A14 A(4,7,9) 109.5977 -DE/DX = 0.0 ! ! A15 A(4,7,10) 111.8052 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.0102 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.6588 -DE/DX = 0.0 ! ! A18 A(9,7,10) 111.0815 -DE/DX = 0.0 ! ! A19 A(7,10,11) 116.8857 -DE/DX = 0.0 ! ! A20 A(7,10,12) 119.8085 -DE/DX = 0.0 ! ! A21 A(11,10,12) 123.3055 -DE/DX = 0.0 ! ! A22 A(10,12,13) 123.3066 -DE/DX = 0.0 ! ! A23 A(10,12,14) 119.8053 -DE/DX = 0.0 ! ! A24 A(13,12,14) 116.8878 -DE/DX = 0.0 ! ! A25 A(1,14,12) 111.7924 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.5107 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.5999 -DE/DX = 0.0 ! ! A28 A(12,14,15) 108.6638 -DE/DX = 0.0 ! ! A29 A(12,14,16) 111.0837 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.0116 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -115.3072 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0603 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 123.032 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0626 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 115.43 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -121.5982 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 121.7197 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -122.9128 -DE/DX = 0.0 ! ! D9 D(14,1,4,7) 0.059 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) -162.704 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -42.2195 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) 73.6806 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) 82.3844 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -157.1311 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) -41.231 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) -39.3638 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 81.1207 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -162.9791 -DE/DX = 0.0 ! ! D19 D(1,4,7,8) -81.2067 -DE/DX = 0.0 ! ! D20 D(1,4,7,9) 162.8977 -DE/DX = 0.0 ! ! D21 D(1,4,7,10) 39.2779 -DE/DX = 0.0 ! ! D22 D(5,4,7,8) 157.0432 -DE/DX = 0.0 ! ! D23 D(5,4,7,9) 41.1475 -DE/DX = 0.0 ! ! D24 D(5,4,7,10) -82.4722 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) 42.1337 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) -73.7619 -DE/DX = 0.0 ! ! D27 D(6,4,7,10) 162.6184 -DE/DX = 0.0 ! ! D28 D(4,7,10,11) 138.6665 -DE/DX = 0.0 ! ! D29 D(4,7,10,12) -41.5446 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) -100.3548 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) 79.4341 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) 15.8874 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) -164.3237 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) -179.7743 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) 0.0079 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) 0.0005 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) 179.7826 -DE/DX = 0.0 ! ! D38 D(10,12,14,1) 41.5603 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) -79.4172 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) 164.3348 -DE/DX = 0.0 ! ! D41 D(13,12,14,1) -138.6438 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) 100.3786 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) -15.8693 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RPM6|ZDO|C6H10|SB6014|02-Nov-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||EX1_ OPTPRODUCTPM6||0,1|C,-0.6726199244,1.7130336279,0.00392996|H,-1.468378 1311,1.3397171622,0.6748059066|H,-0.9391713404,1.3581994379,-1.0108907 2|C,-0.6750784773,3.253791237,0.0045721328|H,-0.9438724473,3.608582389 1,-1.0096689867|H,-1.4713214741,3.6240000526,0.6765995741|C,0.66262694 05,3.9000555696,0.4102899283|H,0.7492317551,3.9095400187,1.5177505056| H,0.6734818824,4.9598853507,0.0943877782|C,1.8356462307,3.1559257806,- 0.1565588652|H,2.6520646232,3.7525028384,-0.5480762762|C,1.8376577793, 1.8182714908,-0.1563916634|H,2.6558573737,1.2240393051,-0.547747404|C, 0.6667648304,1.0708303635,0.4105005738|H,0.7530005972,1.0621195655,1.5 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 13:48:54 2017.