Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11772. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\product_q1_llt15.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint -------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.68111 0.0774 0. H 0.59429 0.06443 1.10777 H 0.66814 1.14338 -0.29509 C -0.48755 -0.66178 -0.58357 H -1.29742 -0.06402 -0.98633 C -0.48801 -1.99961 -0.58358 C 0.68015 -2.7396 -0.00002 H 0.66644 -3.80557 -0.29512 H -1.29829 -2.59681 -0.98635 H 0.59335 -2.72658 1.10775 C 2.01831 -2.10201 -0.41911 H 2.8194 -2.47525 0.24528 H 2.27511 -2.45822 -1.43602 C 2.01884 -0.5611 -0.41908 H 2.27593 -0.20503 -1.43596 H 2.82018 -0.18845 0.24535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1112 estimate D2E/DX2 ! ! R2 R(1,3) 1.1062 estimate D2E/DX2 ! ! R3 R(1,4) 1.5009 estimate D2E/DX2 ! ! R4 R(1,14) 1.5404 estimate D2E/DX2 ! ! R5 R(4,5) 1.0842 estimate D2E/DX2 ! ! R6 R(4,6) 1.3378 estimate D2E/DX2 ! ! R7 R(6,7) 1.5009 estimate D2E/DX2 ! ! R8 R(6,9) 1.0842 estimate D2E/DX2 ! ! R9 R(7,8) 1.1062 estimate D2E/DX2 ! ! R10 R(7,10) 1.1112 estimate D2E/DX2 ! ! R11 R(7,11) 1.5404 estimate D2E/DX2 ! ! R12 R(11,12) 1.1057 estimate D2E/DX2 ! ! R13 R(11,13) 1.1077 estimate D2E/DX2 ! ! R14 R(11,14) 1.5409 estimate D2E/DX2 ! ! R15 R(14,15) 1.1077 estimate D2E/DX2 ! ! R16 R(14,16) 1.1057 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.0378 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.7243 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.5251 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.2075 estimate D2E/DX2 ! ! A5 A(3,1,14) 109.698 estimate D2E/DX2 ! ! A6 A(4,1,14) 111.4862 estimate D2E/DX2 ! ! A7 A(1,4,5) 117.0358 estimate D2E/DX2 ! ! A8 A(1,4,6) 119.5221 estimate D2E/DX2 ! ! A9 A(5,4,6) 123.4421 estimate D2E/DX2 ! ! A10 A(4,6,7) 119.5219 estimate D2E/DX2 ! ! A11 A(4,6,9) 123.4422 estimate D2E/DX2 ! ! A12 A(7,6,9) 117.0358 estimate D2E/DX2 ! ! A13 A(6,7,8) 111.2075 estimate D2E/DX2 ! ! A14 A(6,7,10) 108.7245 estimate D2E/DX2 ! ! A15 A(6,7,11) 111.4858 estimate D2E/DX2 ! ! A16 A(8,7,10) 106.0378 estimate D2E/DX2 ! ! A17 A(8,7,11) 109.698 estimate D2E/DX2 ! ! A18 A(10,7,11) 109.5251 estimate D2E/DX2 ! ! A19 A(7,11,12) 109.0387 estimate D2E/DX2 ! ! A20 A(7,11,13) 108.546 estimate D2E/DX2 ! ! A21 A(7,11,14) 114.4694 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.9693 estimate D2E/DX2 ! ! A23 A(12,11,14) 109.7132 estimate D2E/DX2 ! ! A24 A(13,11,14) 108.7553 estimate D2E/DX2 ! ! A25 A(1,14,11) 114.4696 estimate D2E/DX2 ! ! A26 A(1,14,15) 108.5461 estimate D2E/DX2 ! ! A27 A(1,14,16) 109.0386 estimate D2E/DX2 ! ! A28 A(11,14,15) 108.7552 estimate D2E/DX2 ! ! A29 A(11,14,16) 109.7131 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9692 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 101.7988 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -78.1043 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -14.5877 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 165.5092 estimate D2E/DX2 ! ! D5 D(14,1,4,5) -137.359 estimate D2E/DX2 ! ! D6 D(14,1,4,6) 42.7379 estimate D2E/DX2 ! ! D7 D(2,1,14,11) 79.9219 estimate D2E/DX2 ! ! D8 D(2,1,14,15) -158.3909 estimate D2E/DX2 ! ! D9 D(2,1,14,16) -43.3822 estimate D2E/DX2 ! ! D10 D(3,1,14,11) -164.0825 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -42.3953 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 72.6134 estimate D2E/DX2 ! ! D13 D(4,1,14,11) -40.4509 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 81.2364 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -163.755 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -0.0002 estimate D2E/DX2 ! ! D17 D(1,4,6,9) 179.8966 estimate D2E/DX2 ! ! D18 D(5,4,6,7) -179.8968 estimate D2E/DX2 ! ! D19 D(5,4,6,9) 0.0 estimate D2E/DX2 ! ! D20 D(4,6,7,8) -165.5094 estimate D2E/DX2 ! ! D21 D(4,6,7,10) 78.1039 estimate D2E/DX2 ! ! D22 D(4,6,7,11) -42.7383 estimate D2E/DX2 ! ! D23 D(9,6,7,8) 14.5872 estimate D2E/DX2 ! ! D24 D(9,6,7,10) -101.7995 estimate D2E/DX2 ! ! D25 D(9,6,7,11) 137.3584 estimate D2E/DX2 ! ! D26 D(6,7,11,12) 163.7575 estimate D2E/DX2 ! ! D27 D(6,7,11,13) -81.2338 estimate D2E/DX2 ! ! D28 D(6,7,11,14) 40.4533 estimate D2E/DX2 ! ! D29 D(8,7,11,12) -72.611 estimate D2E/DX2 ! ! D30 D(8,7,11,13) 42.3977 estimate D2E/DX2 ! ! D31 D(8,7,11,14) 164.0847 estimate D2E/DX2 ! ! D32 D(10,7,11,12) 43.3846 estimate D2E/DX2 ! ! D33 D(10,7,11,13) 158.3933 estimate D2E/DX2 ! ! D34 D(10,7,11,14) -79.9196 estimate D2E/DX2 ! ! D35 D(7,11,14,1) -0.0016 estimate D2E/DX2 ! ! D36 D(7,11,14,15) -121.5743 estimate D2E/DX2 ! ! D37 D(7,11,14,16) 122.9389 estimate D2E/DX2 ! ! D38 D(12,11,14,1) -122.9423 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 115.4851 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -0.0017 estimate D2E/DX2 ! ! D41 D(13,11,14,1) 121.5708 estimate D2E/DX2 ! ! D42 D(13,11,14,15) -0.0019 estimate D2E/DX2 ! ! D43 D(13,11,14,16) -115.4887 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 0.681115 0.077399 0.000000 2 1 0 0.594295 0.064429 1.107774 3 1 0 0.668140 1.143383 -0.295092 4 6 0 -0.487549 -0.661777 -0.583568 5 1 0 -1.297417 -0.064016 -0.986331 6 6 0 -0.488010 -1.999615 -0.583577 7 6 0 0.680148 -2.739601 -0.000023 8 1 0 0.666438 -3.805573 -0.295124 9 1 0 -1.298289 -2.596813 -0.986348 10 1 0 0.593349 -2.726580 1.107751 11 6 0 2.018310 -2.102011 -0.419113 12 1 0 2.819405 -2.475254 0.245275 13 1 0 2.275113 -2.458222 -1.436015 14 6 0 2.018844 -0.561105 -0.419079 15 1 0 2.275927 -0.205029 -1.435957 16 1 0 2.820178 -0.188448 0.245350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111247 0.000000 3 H 1.106151 1.771335 0.000000 4 C 1.500902 2.135041 2.162739 0.000000 5 H 2.215273 2.824951 2.408119 1.084169 0.000000 6 C 2.453855 2.879641 3.361301 1.337838 2.136327 7 C 2.817000 3.016151 3.894198 2.453853 3.470205 8 H 3.894199 4.117067 4.948956 3.361300 4.281792 9 H 3.470206 3.879360 4.281792 2.136328 2.532797 10 H 3.016142 2.791009 4.117059 2.879637 3.879359 11 C 2.591057 3.008765 3.517232 2.894935 3.933091 12 H 3.338934 3.484969 4.244346 3.861557 4.927387 13 H 3.321497 3.957244 4.105560 3.403848 4.324050 14 C 1.540400 2.179888 2.178314 2.513801 3.400950 15 H 2.164524 3.061219 2.388465 2.927795 3.604280 16 H 2.169438 2.400474 2.587879 3.442703 4.299664 6 7 8 9 10 6 C 0.000000 7 C 1.500902 0.000000 8 H 2.162739 1.106150 0.000000 9 H 1.084169 2.215274 2.408120 0.000000 10 H 2.135042 1.111246 1.771335 2.824957 0.000000 11 C 2.513797 1.540401 2.178315 3.400943 2.179889 12 H 3.442706 2.169440 2.587865 4.299660 2.400491 13 H 2.927767 2.164523 2.388477 3.604249 3.061224 14 C 2.894942 2.591054 3.517235 3.933100 3.008742 15 H 3.403886 3.321517 4.105590 4.324095 3.957239 16 H 3.861548 3.338910 4.244326 4.927380 3.484913 11 12 13 14 15 11 C 0.000000 12 H 1.105656 0.000000 13 H 1.107666 1.767280 0.000000 14 C 1.540906 2.178585 2.167691 0.000000 15 H 2.167690 2.876774 2.253193 1.107665 0.000000 16 H 2.178584 2.286806 2.876797 1.105656 1.767280 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408498 0.094176 0.328027 2 1 0 1.395510 0.105517 1.439140 3 1 0 2.474473 0.127575 0.034512 4 6 0 0.668874 1.299514 -0.174789 5 1 0 1.266324 2.135104 -0.521583 6 6 0 -0.668964 1.299470 -0.174783 7 6 0 -1.408502 0.094080 0.328036 8 1 0 -2.474483 0.127409 0.034535 9 1 0 -1.266473 2.135020 -0.521572 10 1 0 -1.395499 0.105410 1.439147 11 6 0 -0.770413 -1.212271 -0.181007 12 1 0 -1.143345 -2.056800 0.427406 13 1 0 -1.126541 -1.399515 -1.213013 14 6 0 0.770493 -1.212225 -0.180991 15 1 0 1.126652 -1.399481 -1.212983 16 1 0 1.143461 -2.056714 0.427456 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174134 4.6014095 2.5921690 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.661676119903 0.177967602538 0.619881648722 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 2.637132641593 0.199397695540 2.719580736532 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 4.676077059089 0.241082073357 0.065218183766 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 1.263988451458 2.455726143307 -0.330303968462 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 2.393005645610 4.034761570902 -0.985648921217 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.264159127471 2.455643053227 -0.330292620830 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -2.661682707141 0.177786192509 0.619897433486 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -4.676094972501 0.240768241729 0.065262169971 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -2.393287315673 4.034602815609 -0.985627463034 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -2.637110302064 0.199195215195 2.719594424652 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -1.455869429305 -2.290859501021 -0.342053900130 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -2.160608728969 -3.886789523082 0.807679642604 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -2.128853453879 -2.644700260437 -2.292262466430 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 1.456021081313 -2.290772538070 -0.342022800335 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 2.129064519068 -2.644636675901 -2.292205631143 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 2.160828575179 -3.886626867858 0.807774569593 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 146.5307730324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175970924312E-02 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9999 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07509 -0.94666 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07509 -0.94666 -0.94485 -0.79657 -0.75800 1 1 C 1S 0.35652 0.46408 0.01511 0.36624 0.07449 2 1PX -0.09304 0.02256 -0.02418 0.11228 0.00749 3 1PY -0.00566 -0.00902 0.18613 0.01383 0.27832 4 1PZ -0.03847 -0.02572 -0.00132 0.08651 0.01345 5 2 H 1S 0.14702 0.19283 0.00661 0.21387 0.04129 6 3 H 1S 0.12728 0.22556 -0.00183 0.21340 0.04060 7 4 C 1S 0.35198 0.19883 0.43291 -0.20302 0.28106 8 1PX -0.07259 0.15550 -0.13535 0.20202 0.20581 9 1PY -0.09551 -0.07839 0.05043 -0.16578 0.01378 10 1PZ 0.03056 0.03012 0.00068 0.09869 0.01286 11 5 H 1S 0.10902 0.10030 0.18292 -0.11904 0.20160 12 6 C 1S 0.35198 -0.19888 0.43289 -0.20301 -0.28106 13 1PX 0.07260 0.15548 0.13537 -0.20201 0.20581 14 1PY -0.09550 0.07840 0.05045 -0.16580 -0.01377 15 1PZ 0.03056 -0.03012 0.00068 0.09870 -0.01286 16 7 C 1S 0.35652 -0.46408 0.01505 0.36624 -0.07449 17 1PX 0.09304 0.02256 0.02417 -0.11228 0.00751 18 1PY -0.00566 0.00900 0.18613 0.01382 -0.27832 19 1PZ -0.03847 0.02572 -0.00132 0.08651 -0.01345 20 8 H 1S 0.12728 -0.22556 -0.00186 0.21341 -0.04059 21 9 H 1S 0.10902 -0.10032 0.18290 -0.11904 -0.20160 22 10 H 1S 0.14702 -0.19283 0.00659 0.21387 -0.04129 23 11 C 1S 0.35589 -0.24436 -0.38427 -0.19743 0.34967 24 1PX 0.04895 0.14712 -0.07147 -0.14403 -0.18691 25 1PY 0.07720 -0.07740 0.06884 0.15892 -0.06353 26 1PZ 0.02088 -0.02815 0.00594 0.09468 -0.00594 27 12 H 1S 0.13509 -0.11457 -0.18903 -0.10170 0.22193 28 13 H 1S 0.14180 -0.11490 -0.17177 -0.12883 0.20129 29 14 C 1S 0.35589 0.24440 -0.38424 -0.19743 -0.34967 30 1PX -0.04896 0.14711 0.07148 0.14402 -0.18691 31 1PY 0.07720 0.07741 0.06886 0.15893 0.06352 32 1PZ 0.02088 0.02815 0.00594 0.09468 0.00593 33 15 H 1S 0.14180 0.11492 -0.17176 -0.12883 -0.20129 34 16 H 1S 0.13509 0.11459 -0.18901 -0.10170 -0.22193 6 7 8 9 10 O O O O O Eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 1 1 C 1S 0.21329 -0.02539 -0.02003 -0.01692 0.03641 2 1PX 0.12522 -0.33806 0.00857 -0.03482 0.26053 3 1PY -0.06626 -0.00911 -0.06237 0.39796 -0.00485 4 1PZ 0.22723 0.05946 0.30902 0.15236 -0.36965 5 2 H 1S 0.24195 0.02755 0.20134 0.10677 -0.25114 6 3 H 1S 0.13822 -0.24062 -0.06027 -0.05353 0.28275 7 4 C 1S -0.26397 -0.02291 0.01218 0.01786 -0.08352 8 1PX -0.17593 -0.23256 -0.07872 0.26571 -0.03447 9 1PY -0.11792 -0.29154 0.19508 -0.08150 -0.07731 10 1PZ 0.08049 0.14146 0.06997 0.22655 -0.04246 11 5 H 1S -0.27115 -0.27260 0.06115 0.02150 -0.09590 12 6 C 1S 0.26397 -0.02290 0.01219 0.01787 0.08352 13 1PX -0.17596 0.23257 0.07870 -0.26570 -0.03441 14 1PY 0.11792 -0.29151 0.19509 -0.08151 0.07731 15 1PZ -0.08050 0.14145 0.06996 0.22656 0.04246 16 7 C 1S -0.21328 -0.02540 -0.02005 -0.01692 -0.03641 17 1PX 0.12520 0.33807 -0.00856 0.03480 0.26051 18 1PY 0.06627 -0.00908 -0.06238 0.39796 0.00484 19 1PZ -0.22725 0.05945 0.30900 0.15238 0.36966 20 8 H 1S -0.13820 -0.24063 -0.06027 -0.05354 -0.28274 21 9 H 1S 0.27116 -0.27259 0.06116 0.02151 0.09587 22 10 H 1S -0.24196 0.02754 0.20132 0.10678 0.25115 23 11 C 1S 0.18363 0.00145 0.00455 -0.00971 0.05822 24 1PX -0.07755 0.17097 0.01443 0.27380 -0.00030 25 1PY -0.10740 0.16661 -0.21300 -0.24842 -0.14078 26 1PZ -0.11302 0.10012 0.38117 -0.17366 0.22271 27 12 H 1S 0.11644 -0.08697 0.25446 -0.00345 0.20463 28 13 H 1S 0.18172 -0.11951 -0.21750 0.07969 -0.10629 29 14 C 1S -0.18363 0.00145 0.00454 -0.00972 -0.05822 30 1PX -0.07754 -0.17099 -0.01443 -0.27379 -0.00027 31 1PY 0.10740 0.16661 -0.21299 -0.24843 0.14077 32 1PZ 0.11299 0.10013 0.38118 -0.17367 -0.22272 33 15 H 1S -0.18170 -0.11953 -0.21751 0.07970 0.10630 34 16 H 1S -0.11644 -0.08698 0.25446 -0.00346 -0.20462 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 -0.01269 -0.09695 0.00566 -0.02406 0.00267 2 1PX 0.13283 0.43090 0.00009 0.02609 0.32987 3 1PY 0.04914 -0.00693 -0.17647 0.34542 0.03089 4 1PZ 0.10393 0.13768 0.31439 0.17514 -0.03608 5 2 H 1S 0.07011 0.04986 0.24698 0.13214 -0.03613 6 3 H 1S 0.06902 0.24445 -0.06385 -0.02175 0.27852 7 4 C 1S 0.02799 -0.03610 -0.06305 -0.01218 -0.01181 8 1PX -0.35792 0.00417 -0.10383 -0.00133 -0.26174 9 1PY -0.10460 0.27711 0.28731 -0.15089 -0.01769 10 1PZ 0.14855 -0.08756 0.04393 0.12890 -0.08660 11 5 H 1S -0.23251 0.17442 0.07760 -0.14595 -0.12189 12 6 C 1S 0.02798 0.03610 -0.06305 0.01217 -0.01181 13 1PX 0.35793 0.00418 0.10381 -0.00129 0.26174 14 1PY -0.10459 -0.27711 0.28730 0.15089 -0.01770 15 1PZ 0.14855 0.08756 0.04393 -0.12892 -0.08658 16 7 C 1S -0.01268 0.09695 0.00566 0.02406 0.00267 17 1PX -0.13286 0.43090 -0.00008 0.02606 -0.32988 18 1PY 0.04913 0.00697 -0.17646 -0.34542 0.03092 19 1PZ 0.10389 -0.13769 0.31438 -0.17514 -0.03605 20 8 H 1S 0.06906 -0.24445 -0.06384 0.02180 0.27852 21 9 H 1S -0.23252 -0.17442 0.07759 0.14593 -0.12191 22 10 H 1S 0.07008 -0.04986 0.24697 -0.13214 -0.03611 23 11 C 1S -0.07520 0.04092 0.02755 0.00121 0.01904 24 1PX -0.31134 0.00535 0.10382 -0.02760 0.44085 25 1PY -0.23685 0.27613 0.20651 0.24219 -0.03275 26 1PZ -0.18956 -0.04918 -0.25173 0.35140 0.02833 27 12 H 1S 0.09813 -0.16356 -0.24598 0.01474 -0.08075 28 13 H 1S 0.19772 0.01869 0.14703 -0.29473 -0.12495 29 14 C 1S -0.07519 -0.04093 0.02755 -0.00121 0.01904 30 1PX 0.31135 0.00537 -0.10383 -0.02765 -0.44084 31 1PY -0.23685 -0.27614 0.20650 -0.24220 -0.03274 32 1PZ -0.18953 0.04919 -0.25172 -0.35140 0.02838 33 15 H 1S 0.19772 -0.01869 0.14702 0.29471 -0.12501 34 16 H 1S 0.09815 0.16357 -0.24597 -0.01477 -0.08075 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 0.01472 -0.00828 -0.01485 -0.06264 -0.08391 2 1PX 0.01100 0.04305 0.01608 0.05705 0.18856 3 1PY 0.24085 -0.04611 0.01449 0.48054 0.05454 4 1PZ -0.20941 -0.17941 -0.00339 0.04653 0.08355 5 2 H 1S -0.16844 -0.18279 -0.11109 -0.00160 -0.01133 6 3 H 1S 0.07098 0.07936 0.03231 -0.01479 -0.15956 7 4 C 1S 0.01727 0.00423 0.00510 -0.08127 0.04960 8 1PX 0.02395 -0.01089 0.00170 -0.07921 0.13150 9 1PY -0.25932 0.23580 0.25877 0.19533 -0.09194 10 1PZ 0.08868 0.59123 0.63790 -0.10973 -0.01978 11 5 H 1S -0.18564 -0.01111 -0.00557 -0.12867 -0.07294 12 6 C 1S -0.01727 0.00423 -0.00510 -0.08127 -0.04960 13 1PX 0.02393 0.01088 0.00171 0.07920 0.13149 14 1PY 0.25932 0.23580 -0.25877 0.19533 0.09195 15 1PZ -0.08869 0.59123 -0.63790 -0.10973 0.01978 16 7 C 1S -0.01472 -0.00828 0.01486 -0.06265 0.08391 17 1PX 0.01101 -0.04304 0.01608 -0.05709 0.18855 18 1PY -0.24085 -0.04611 -0.01449 0.48054 -0.05451 19 1PZ 0.20941 -0.17941 0.00339 0.04654 -0.08354 20 8 H 1S -0.07098 0.07936 -0.03231 -0.01479 0.15956 21 9 H 1S 0.18564 -0.01111 0.00557 -0.12867 0.07294 22 10 H 1S 0.16844 -0.18279 0.11109 -0.00160 0.01132 23 11 C 1S 0.01008 0.05134 -0.03904 0.11936 0.14095 24 1PX -0.01307 -0.00444 0.05155 -0.10592 0.59319 25 1PY 0.24173 0.10350 -0.07972 0.34555 -0.08486 26 1PZ -0.27581 0.05969 -0.03143 0.12554 -0.03212 27 12 H 1S -0.28393 -0.01325 0.01971 0.11473 0.06946 28 13 H 1S 0.19635 -0.03913 0.00748 0.07806 0.05610 29 14 C 1S -0.01008 0.05134 0.03904 0.11937 -0.14094 30 1PX -0.01305 0.00443 0.05154 0.10588 0.59319 31 1PY -0.24173 0.10349 0.07972 0.34556 0.08492 32 1PZ 0.27582 0.05969 0.03143 0.12554 0.03213 33 15 H 1S -0.19634 -0.03914 -0.00748 0.07807 -0.05610 34 16 H 1S 0.28393 -0.01325 -0.01971 0.11473 -0.06946 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 0.24758 0.01286 -0.17483 0.05656 -0.03180 2 1PX -0.30827 0.02589 0.25118 -0.20280 -0.21228 3 1PY 0.08604 -0.47947 0.00650 0.04246 -0.00851 4 1PZ -0.28479 0.00474 0.23115 0.11884 0.31579 5 2 H 1S 0.12173 -0.01635 -0.11461 -0.18853 -0.31351 6 3 H 1S 0.03447 -0.02421 -0.03968 0.19703 0.32337 7 4 C 1S -0.16968 0.15896 0.07286 -0.05301 0.12197 8 1PX -0.12791 0.20815 0.28876 -0.03413 -0.18692 9 1PY 0.31288 -0.19986 -0.14507 0.05185 -0.10202 10 1PZ -0.09866 0.14308 -0.00430 -0.03704 -0.03254 11 5 H 1S -0.08684 -0.05797 -0.13655 0.00811 0.06937 12 6 C 1S -0.16966 -0.15898 -0.07286 -0.05301 -0.12198 13 1PX 0.12786 0.20816 0.28875 0.03412 -0.18692 14 1PY 0.31287 0.19992 0.14508 0.05186 0.10200 15 1PZ -0.09864 -0.14310 0.00430 -0.03704 0.03254 16 7 C 1S 0.24758 -0.01282 0.17483 0.05656 0.03180 17 1PX 0.30826 0.02590 0.25117 0.20280 -0.21227 18 1PY 0.08600 0.47948 -0.00648 0.04247 0.00850 19 1PZ -0.28479 -0.00477 -0.23115 0.11882 -0.31577 20 8 H 1S 0.03448 0.02421 0.03968 0.19702 -0.32335 21 9 H 1S -0.08685 0.05796 0.13655 0.00811 -0.06936 22 10 H 1S 0.12173 0.01637 0.11461 -0.18851 0.31350 23 11 C 1S -0.09761 0.15064 -0.24573 -0.02958 0.03741 24 1PX 0.05635 -0.05693 -0.23907 0.00057 0.11061 25 1PY -0.18543 0.30870 -0.24136 -0.16659 0.06252 26 1PZ -0.13823 0.10294 -0.15653 0.33516 -0.15754 27 12 H 1S 0.04915 0.06400 0.02719 -0.31428 0.14996 28 13 H 1S -0.10131 0.00830 -0.09347 0.34284 -0.14270 29 14 C 1S -0.09759 -0.15066 0.24573 -0.02957 -0.03741 30 1PX -0.05632 -0.05692 -0.23909 -0.00057 0.11061 31 1PY -0.18539 -0.30874 0.24135 -0.16658 -0.06249 32 1PZ -0.13821 -0.10295 0.15650 0.33518 0.15750 33 15 H 1S -0.10131 -0.00831 0.09346 0.34285 0.14267 34 16 H 1S 0.04916 -0.06400 -0.02718 -0.31429 -0.14993 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 -0.05710 0.22873 -0.21880 0.09334 0.27057 2 1PX -0.25294 0.01769 -0.00829 -0.02228 0.15082 3 1PY 0.01020 0.05796 0.02025 -0.02149 0.12324 4 1PZ 0.23511 -0.01856 -0.26810 0.19922 0.02813 5 2 H 1S -0.21390 -0.13309 0.36019 -0.24080 -0.17845 6 3 H 1S 0.34492 -0.17961 0.06448 0.00780 -0.28317 7 4 C 1S -0.13009 -0.38975 -0.15769 -0.21323 -0.24548 8 1PX -0.08609 0.19910 -0.12336 0.08851 -0.22413 9 1PY -0.09149 -0.01206 -0.14784 -0.15697 -0.10223 10 1PZ 0.02088 0.00726 0.08400 0.03731 0.03615 11 5 H 1S 0.21976 0.20577 0.29049 0.23043 0.35478 12 6 C 1S -0.13008 0.38976 -0.15814 0.21289 -0.24549 13 1PX 0.08611 0.19910 0.12318 0.08877 0.22413 14 1PY -0.09150 0.01207 -0.14815 0.15667 -0.10223 15 1PZ 0.02088 -0.00726 0.08407 -0.03713 0.03616 16 7 C 1S -0.05710 -0.22873 -0.21859 -0.09379 0.27057 17 1PX 0.25295 0.01768 0.00834 -0.02227 -0.15083 18 1PY 0.01022 -0.05796 0.02021 0.02154 0.12323 19 1PZ 0.23514 0.01855 -0.26769 -0.19977 0.02813 20 8 H 1S 0.34495 0.17960 0.06449 -0.00767 -0.28316 21 9 H 1S 0.21976 -0.20577 0.29096 -0.22981 0.35479 22 10 H 1S -0.21393 0.13310 0.35969 0.24154 -0.17846 23 11 C 1S -0.08419 0.01209 -0.12712 0.06955 0.09008 24 1PX 0.02601 -0.01170 0.05900 -0.00835 -0.04061 25 1PY 0.12524 0.17681 0.07047 -0.15501 -0.06616 26 1PZ -0.17925 -0.21722 0.14075 0.30927 -0.00571 27 12 H 1S 0.26002 0.21538 0.06079 -0.31373 -0.09399 28 13 H 1S -0.08945 -0.18571 0.21068 0.19278 -0.07002 29 14 C 1S -0.08419 -0.01209 -0.12698 -0.06981 0.09008 30 1PX -0.02602 -0.01170 -0.05899 -0.00847 0.04061 31 1PY 0.12523 -0.17680 0.07015 0.15515 -0.06617 32 1PZ -0.17926 0.21722 0.14139 -0.30898 -0.00570 33 15 H 1S -0.08946 0.18571 0.21109 -0.19234 -0.07001 34 16 H 1S 0.26003 -0.21538 0.06013 0.31385 -0.09400 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24069 0.24218 0.24733 1 1 C 1S -0.21028 -0.06324 -0.07377 -0.33548 2 1PX -0.08971 -0.25395 0.08790 -0.10843 3 1PY 0.10164 0.03946 0.03943 -0.02332 4 1PZ -0.02098 0.03652 0.00379 -0.12546 5 2 H 1S 0.14751 0.00534 0.05183 0.29736 6 3 H 1S 0.19388 0.24673 -0.01512 0.23773 7 4 C 1S -0.03542 -0.16298 -0.00523 -0.17670 8 1PX -0.02381 0.37558 -0.14596 0.10915 9 1PY -0.04801 0.21643 -0.18644 -0.23198 10 1PZ 0.00965 -0.09959 0.06559 0.11821 11 5 H 1S 0.06374 -0.23285 0.20699 0.23634 12 6 C 1S -0.03543 0.16298 0.00523 0.17670 13 1PX 0.02378 0.37560 -0.14598 0.10914 14 1PY -0.04799 -0.21641 0.18643 0.23198 15 1PZ 0.00964 0.09959 -0.06559 -0.11822 16 7 C 1S -0.21029 0.06322 0.07377 0.33549 17 1PX 0.08973 -0.25393 0.08791 -0.10843 18 1PY 0.10164 -0.03946 -0.03942 0.02331 19 1PZ -0.02098 -0.03652 -0.00379 0.12547 20 8 H 1S 0.19391 -0.24671 0.01512 -0.23773 21 9 H 1S 0.06371 0.23286 -0.20700 -0.23634 22 10 H 1S 0.14750 -0.00531 -0.05183 -0.29737 23 11 C 1S 0.34813 -0.12104 -0.38311 0.08266 24 1PX -0.21231 0.07835 0.03539 0.04095 25 1PY -0.11017 0.08980 0.14060 -0.10541 26 1PZ -0.04644 0.10569 0.09143 -0.10306 27 12 H 1S -0.30343 0.09981 0.29162 -0.04702 28 13 H 1S -0.31099 0.19777 0.34339 -0.12343 29 14 C 1S 0.34812 0.12108 0.38311 -0.08266 30 1PX 0.21231 0.07838 0.03541 0.04094 31 1PY -0.11015 -0.08981 -0.14060 0.10541 32 1PZ -0.04641 -0.10569 -0.09142 0.10306 33 15 H 1S -0.31096 -0.19780 -0.34339 0.12343 34 16 H 1S -0.30342 -0.09984 -0.29162 0.04702 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08200 2 1PX 0.04082 1.07266 3 1PY -0.00482 0.00396 0.98636 4 1PZ 0.02589 -0.04392 -0.00283 1.11387 5 2 H 1S 0.50153 -0.03795 -0.00025 0.84136 0.85909 6 3 H 1S 0.51185 0.80245 0.02552 -0.25618 0.01864 7 4 C 1S 0.22970 -0.24538 0.37760 -0.16992 0.00340 8 1PX 0.20218 -0.11378 0.31384 -0.13761 -0.00193 9 1PY -0.35711 0.31722 -0.41068 0.25520 0.01687 10 1PZ 0.13742 -0.12773 0.24023 0.04707 0.03661 11 5 H 1S -0.01874 0.01316 -0.02413 0.01830 0.02999 12 6 C 1S -0.00201 0.01022 -0.00051 -0.00526 0.00044 13 1PX -0.00741 0.01807 -0.02186 0.00501 0.00419 14 1PY 0.00438 0.01302 0.00441 -0.02486 -0.03871 15 1PZ -0.01158 0.00666 -0.01847 -0.05427 -0.10022 16 7 C 1S -0.02973 0.02089 0.00259 0.01218 0.00339 17 1PX -0.02089 0.00970 0.00001 0.01697 0.00837 18 1PY 0.00259 0.00000 -0.05096 -0.00207 0.00108 19 1PZ 0.01218 -0.01697 -0.00207 -0.01657 0.00657 20 8 H 1S 0.01047 -0.00518 -0.00095 -0.00263 -0.00118 21 9 H 1S 0.04481 -0.04345 0.06665 -0.02686 0.00270 22 10 H 1S 0.00339 -0.00837 0.00108 0.00657 0.02379 23 11 C 1S -0.00075 0.01090 -0.00226 -0.00875 -0.00687 24 1PX -0.00426 0.02250 0.02043 0.00420 0.00451 25 1PY -0.00698 -0.00537 0.00879 -0.00312 -0.01096 26 1PZ -0.00344 -0.00229 0.00407 -0.00148 -0.00317 27 12 H 1S 0.01891 -0.01631 -0.03105 -0.01277 0.00453 28 13 H 1S 0.01973 -0.01573 -0.03116 -0.00833 0.00231 29 14 C 1S 0.19896 -0.20128 -0.36080 -0.14847 0.00264 30 1PX 0.15527 -0.04817 -0.26414 -0.10491 -0.00140 31 1PY 0.38393 -0.30782 -0.51433 -0.23747 0.00153 32 1PZ 0.14554 -0.11479 -0.23715 -0.02215 -0.00914 33 15 H 1S 0.00084 -0.00175 0.00527 0.00732 0.05939 34 16 H 1S -0.00896 0.00869 0.00118 0.00214 -0.01735 6 7 8 9 10 6 3 H 1S 0.87140 7 4 C 1S -0.00734 1.11073 8 1PX 0.00176 0.04378 1.00414 9 1PY 0.00137 0.04573 0.03256 1.02253 10 1PZ -0.01332 -0.01478 -0.01172 -0.00476 1.01892 11 5 H 1S -0.01618 0.57511 0.43867 0.61430 -0.25507 12 6 C 1S 0.03733 0.32295 -0.50968 -0.00718 0.00512 13 1PX 0.04673 0.50968 -0.60706 0.00422 -0.00340 14 1PY 0.01202 -0.00715 -0.00428 0.25042 0.29566 15 1PZ 0.03261 0.00512 0.00340 0.29566 0.85291 16 7 C 1S 0.01047 -0.00201 0.00741 0.00438 -0.01158 17 1PX 0.00518 -0.01022 0.01807 -0.01302 -0.00666 18 1PY -0.00095 -0.00052 0.02187 0.00441 -0.01847 19 1PZ -0.00263 -0.00526 -0.00501 -0.02486 -0.05427 20 8 H 1S 0.00404 0.03733 -0.04673 0.01201 0.03261 21 9 H 1S -0.01162 -0.01876 0.02039 0.00310 -0.00432 22 10 H 1S -0.00118 0.00044 -0.00419 -0.03871 -0.10022 23 11 C 1S 0.03561 -0.01993 0.00318 0.02906 0.03022 24 1PX 0.05810 -0.01334 -0.01600 0.00779 -0.03484 25 1PY 0.00783 -0.01369 0.01045 0.02999 0.06211 26 1PZ 0.00443 -0.00574 0.00524 0.01223 0.02153 27 12 H 1S -0.00558 0.00628 -0.00194 -0.00872 -0.01452 28 13 H 1S -0.00588 0.00346 0.00109 -0.00617 -0.00600 29 14 C 1S -0.01082 -0.00005 0.00292 0.00360 0.00257 30 1PX 0.00503 0.00188 0.00722 0.00860 -0.00273 31 1PY -0.01097 -0.00615 -0.01057 0.00586 -0.02855 32 1PZ -0.00162 0.00747 0.00786 -0.00018 -0.00114 33 15 H 1S -0.01482 -0.00030 -0.00057 0.00461 0.00979 34 16 H 1S 0.00779 0.03593 0.02675 -0.04298 0.02096 11 12 13 14 15 11 5 H 1S 0.86539 12 6 C 1S -0.01876 1.11072 13 1PX -0.02039 -0.04378 1.00414 14 1PY 0.00310 0.04572 -0.03256 1.02252 15 1PZ -0.00432 -0.01478 0.01172 -0.00476 1.01892 16 7 C 1S 0.04481 0.22970 -0.20215 -0.35712 0.13742 17 1PX 0.04345 0.24535 -0.11373 -0.31720 0.12772 18 1PY 0.06666 0.37762 -0.31382 -0.41072 0.24024 19 1PZ -0.02686 -0.16992 0.13759 0.25521 0.04707 20 8 H 1S -0.01162 -0.00734 -0.00176 0.00137 -0.01332 21 9 H 1S -0.01303 0.57511 -0.43871 0.61427 -0.25507 22 10 H 1S 0.00270 0.00340 0.00193 0.01687 0.03661 23 11 C 1S 0.00824 -0.00005 -0.00292 0.00360 0.00257 24 1PX 0.00370 -0.00188 0.00722 -0.00860 0.00273 25 1PY 0.00447 -0.00615 0.01057 0.00586 -0.02855 26 1PZ 0.00280 0.00747 -0.00786 -0.00018 -0.00114 27 12 H 1S 0.00725 0.03593 -0.02675 -0.04298 0.02096 28 13 H 1S 0.00254 -0.00030 0.00058 0.00461 0.00979 29 14 C 1S 0.02544 -0.01993 -0.00318 0.02906 0.03022 30 1PX 0.01838 0.01334 -0.01599 -0.00780 0.03484 31 1PY 0.04450 -0.01369 -0.01046 0.02999 0.06211 32 1PZ 0.01637 -0.00574 -0.00524 0.01222 0.02153 33 15 H 1S 0.00335 0.00346 -0.00109 -0.00617 -0.00600 34 16 H 1S -0.00908 0.00628 0.00194 -0.00872 -0.01451 16 17 18 19 20 16 7 C 1S 1.08200 17 1PX -0.04082 1.07266 18 1PY -0.00482 -0.00395 0.98636 19 1PZ 0.02589 0.04392 -0.00283 1.11387 20 8 H 1S 0.51185 -0.80246 0.02547 -0.25617 0.87140 21 9 H 1S -0.01874 -0.01316 -0.02413 0.01830 -0.01618 22 10 H 1S 0.50153 0.03797 -0.00025 0.84136 0.01864 23 11 C 1S 0.19896 0.20131 -0.36078 -0.14847 -0.01082 24 1PX -0.15529 -0.04821 0.26416 0.10493 -0.00503 25 1PY 0.38391 0.30785 -0.51428 -0.23747 -0.01097 26 1PZ 0.14555 0.11481 -0.23715 -0.02216 -0.00162 27 12 H 1S -0.00896 -0.00869 0.00118 0.00214 0.00779 28 13 H 1S 0.00084 0.00175 0.00527 0.00732 -0.01482 29 14 C 1S -0.00075 -0.01090 -0.00226 -0.00875 0.03561 30 1PX 0.00426 0.02250 -0.02043 -0.00420 -0.05810 31 1PY -0.00698 0.00537 0.00879 -0.00312 0.00783 32 1PZ -0.00344 0.00229 0.00407 -0.00148 0.00442 33 15 H 1S 0.01973 0.01573 -0.03117 -0.00833 -0.00588 34 16 H 1S 0.01891 0.01631 -0.03105 -0.01277 -0.00558 21 22 23 24 25 21 9 H 1S 0.86539 22 10 H 1S 0.02999 0.85909 23 11 C 1S 0.02544 0.00264 1.08738 24 1PX -0.01839 0.00141 -0.02020 0.99657 25 1PY 0.04450 0.00153 -0.03533 0.02828 1.03209 26 1PZ 0.01638 -0.00914 -0.01281 0.01289 -0.03589 27 12 H 1S -0.00908 -0.01735 0.50968 -0.26801 -0.63224 28 13 H 1S 0.00335 0.05939 0.50559 -0.25621 -0.11672 29 14 C 1S 0.00823 -0.00687 0.20388 0.44184 0.03342 30 1PX -0.00370 -0.00451 -0.44184 -0.74235 -0.02636 31 1PY 0.00447 -0.01096 0.03340 0.02631 0.09321 32 1PZ 0.00280 -0.00317 0.01658 0.01568 0.01134 33 15 H 1S 0.00254 0.00232 -0.00655 -0.00458 -0.00792 34 16 H 1S 0.00724 0.00453 -0.00777 -0.00801 -0.00516 26 27 28 29 30 26 1PZ 1.12750 27 12 H 1S 0.49410 0.87775 28 13 H 1S -0.80029 0.01489 0.87163 29 14 C 1S 0.01659 -0.00777 -0.00655 1.08738 30 1PX -0.01570 0.00801 0.00458 0.02020 0.99657 31 1PY 0.01134 -0.00516 -0.00792 -0.03533 -0.02828 32 1PZ 0.06679 -0.00935 0.00294 -0.01281 -0.01289 33 15 H 1S 0.00294 0.03851 -0.02357 0.50559 0.25624 34 16 H 1S -0.00935 -0.02384 0.03851 0.50968 0.26803 31 32 33 34 31 1PY 1.03208 32 1PZ -0.03589 1.12750 33 15 H 1S -0.11673 -0.80028 0.87163 34 16 H 1S -0.63221 0.49412 0.01489 0.87775 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08200 2 1PX 0.00000 1.07266 3 1PY 0.00000 0.00000 0.98636 4 1PZ 0.00000 0.00000 0.00000 1.11387 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85909 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.87140 7 4 C 1S 0.00000 1.11073 8 1PX 0.00000 0.00000 1.00414 9 1PY 0.00000 0.00000 0.00000 1.02253 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.01892 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.08200 17 1PX 0.00000 1.07266 18 1PY 0.00000 0.00000 0.98636 19 1PZ 0.00000 0.00000 0.00000 1.11387 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.87140 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86539 22 10 H 1S 0.00000 0.85909 23 11 C 1S 0.00000 0.00000 1.08738 24 1PX 0.00000 0.00000 0.00000 0.99657 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03209 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.12750 27 12 H 1S 0.00000 0.87775 28 13 H 1S 0.00000 0.00000 0.87163 29 14 C 1S 0.00000 0.00000 0.00000 1.08738 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99657 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.03208 32 1PZ 0.00000 1.12750 33 15 H 1S 0.00000 0.00000 0.87163 34 16 H 1S 0.00000 0.00000 0.00000 0.87775 Gross orbital populations: 1 1 1 C 1S 1.08200 2 1PX 1.07266 3 1PY 0.98636 4 1PZ 1.11387 5 2 H 1S 0.85909 6 3 H 1S 0.87140 7 4 C 1S 1.11073 8 1PX 1.00414 9 1PY 1.02253 10 1PZ 1.01892 11 5 H 1S 0.86539 12 6 C 1S 1.11072 13 1PX 1.00414 14 1PY 1.02252 15 1PZ 1.01892 16 7 C 1S 1.08200 17 1PX 1.07266 18 1PY 0.98636 19 1PZ 1.11387 20 8 H 1S 0.87140 21 9 H 1S 0.86539 22 10 H 1S 0.85909 23 11 C 1S 1.08738 24 1PX 0.99657 25 1PY 1.03209 26 1PZ 1.12750 27 12 H 1S 0.87775 28 13 H 1S 0.87163 29 14 C 1S 1.08738 30 1PX 0.99657 31 1PY 1.03208 32 1PZ 1.12750 33 15 H 1S 0.87163 34 16 H 1S 0.87775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859088 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871403 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156308 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865393 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156309 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871403 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865392 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859088 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243538 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877755 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871628 0.000000 0.000000 0.000000 14 C 0.000000 4.243538 0.000000 0.000000 15 H 0.000000 0.000000 0.871629 0.000000 16 H 0.000000 0.000000 0.000000 0.877755 Mulliken charges: 1 1 C -0.254887 2 H 0.140912 3 H 0.128597 4 C -0.156308 5 H 0.134607 6 C -0.156309 7 C -0.254887 8 H 0.128597 9 H 0.134608 10 H 0.140912 11 C -0.243538 12 H 0.122245 13 H 0.128372 14 C -0.243538 15 H 0.128371 16 H 0.122245 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014622 4 C -0.021701 6 C -0.021701 7 C 0.014622 11 C 0.007080 14 C 0.007079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465307730324D+02 E-N=-2.511306415663D+02 KE=-2.116452882461D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075087 -1.102318 2 O -0.946656 -0.975139 3 O -0.944850 -0.963532 4 O -0.796566 -0.808406 5 O -0.758000 -0.774285 6 O -0.625958 -0.661274 7 O -0.616351 -0.613076 8 O -0.592565 -0.598004 9 O -0.512983 -0.471814 10 O -0.497599 -0.525334 11 O -0.495992 -0.488777 12 O -0.471815 -0.475544 13 O -0.469792 -0.482088 14 O -0.420440 -0.429125 15 O -0.416470 -0.418815 16 O -0.395576 -0.424551 17 O -0.348247 -0.370183 18 V 0.054431 -0.251980 19 V 0.147469 -0.186531 20 V 0.156868 -0.183716 21 V 0.170404 -0.193742 22 V 0.171294 -0.167643 23 V 0.186960 -0.185791 24 V 0.202050 -0.242542 25 V 0.211698 -0.222167 26 V 0.213573 -0.235152 27 V 0.229042 -0.223178 28 V 0.232566 -0.228068 29 V 0.232697 -0.216050 30 V 0.238189 -0.227291 31 V 0.240657 -0.235136 32 V 0.240685 -0.176961 33 V 0.242182 -0.231110 34 V 0.247332 -0.211738 Total kinetic energy from orbitals=-2.116452882461D+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 -0.000016854 0.000211045 -0.000189735 2 1 0.000015923 0.000075136 -0.000233939 3 1 0.000001733 -0.000219732 -0.000015014 4 6 -0.000011049 0.000092263 0.000175472 5 1 0.000055211 -0.000036474 0.000072163 6 6 -0.000010993 -0.000092053 0.000175440 7 6 -0.000016383 -0.000211103 -0.000190059 8 1 0.000001852 0.000219606 -0.000015017 9 1 0.000055199 0.000036425 0.000072169 10 1 0.000015796 -0.000075127 -0.000233563 11 6 -0.000001909 -0.000068372 0.000115503 12 1 -0.000051994 0.000013460 -0.000005004 13 1 0.000008333 0.000016761 0.000080562 14 6 -0.000001238 0.000068180 0.000115645 15 1 0.000008298 -0.000016641 0.000080367 16 1 -0.000051925 -0.000013374 -0.000004991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233939 RMS 0.000105404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235329 RMS 0.000076782 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00282 0.00710 0.01303 0.01382 0.01879 Eigenvalues --- 0.02787 0.02930 0.03638 0.04451 0.04736 Eigenvalues --- 0.05089 0.05791 0.05805 0.07850 0.08590 Eigenvalues --- 0.08595 0.09241 0.09262 0.09982 0.11765 Eigenvalues --- 0.12498 0.16000 0.16000 0.19493 0.20587 Eigenvalues --- 0.21871 0.27068 0.27159 0.28472 0.30440 Eigenvalues --- 0.31862 0.32468 0.32468 0.32848 0.32848 Eigenvalues --- 0.33011 0.33011 0.33064 0.33064 0.35495 Eigenvalues --- 0.35495 0.55100 RFO step: Lambda=-1.73475718D-05 EMin= 2.82116931D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00572148 RMS(Int)= 0.00001671 Iteration 2 RMS(Cart)= 0.00002133 RMS(Int)= 0.00000481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09923 R2 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R3 2.83629 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R4 2.91093 -0.00007 0.00000 -0.00027 -0.00027 2.91066 R5 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R6 2.52815 0.00008 0.00000 0.00015 0.00015 2.52830 R7 2.83629 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R8 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R9 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R10 2.09995 -0.00023 0.00000 -0.00072 -0.00072 2.09923 R11 2.91094 -0.00008 0.00000 -0.00027 -0.00027 2.91066 R12 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R13 2.09319 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R14 2.91189 0.00008 0.00000 0.00025 0.00025 2.91214 R15 2.09318 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R16 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 A1 1.85071 0.00001 0.00000 -0.00040 -0.00041 1.85030 A2 1.89760 -0.00006 0.00000 -0.00040 -0.00040 1.89720 A3 1.91157 -0.00006 0.00000 -0.00062 -0.00062 1.91095 A4 1.94094 0.00001 0.00000 -0.00060 -0.00059 1.94035 A5 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91428 A6 1.94580 0.00007 0.00000 0.00220 0.00218 1.94798 A7 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A8 2.08605 0.00003 0.00000 0.00217 0.00216 2.08821 A9 2.15447 0.00000 0.00000 -0.00099 -0.00098 2.15349 A10 2.08605 0.00003 0.00000 0.00217 0.00216 2.08821 A11 2.15447 0.00000 0.00000 -0.00099 -0.00098 2.15349 A12 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A13 1.94094 0.00001 0.00000 -0.00060 -0.00059 1.94035 A14 1.89760 -0.00006 0.00000 -0.00040 -0.00040 1.89720 A15 1.94579 0.00007 0.00000 0.00220 0.00218 1.94798 A16 1.85071 0.00001 0.00000 -0.00040 -0.00041 1.85030 A17 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91428 A18 1.91157 -0.00006 0.00000 -0.00062 -0.00062 1.91095 A19 1.90308 -0.00003 0.00000 -0.00067 -0.00066 1.90242 A20 1.89449 0.00002 0.00000 -0.00028 -0.00028 1.89421 A21 1.99787 0.00002 0.00000 0.00198 0.00197 1.99983 A22 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 A23 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91460 A24 1.89814 -0.00007 0.00000 -0.00056 -0.00056 1.89758 A25 1.99787 0.00002 0.00000 0.00198 0.00197 1.99984 A26 1.89449 0.00002 0.00000 -0.00028 -0.00028 1.89421 A27 1.90308 -0.00003 0.00000 -0.00067 -0.00066 1.90242 A28 1.89814 -0.00007 0.00000 -0.00056 -0.00056 1.89758 A29 1.91485 0.00006 0.00000 -0.00026 -0.00025 1.91460 A30 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 D1 1.77672 -0.00003 0.00000 -0.00683 -0.00683 1.76989 D2 -1.36318 -0.00009 0.00000 -0.00899 -0.00899 -1.37216 D3 -0.25460 -0.00001 0.00000 -0.00576 -0.00576 -0.26036 D4 2.88868 -0.00007 0.00000 -0.00791 -0.00792 2.88077 D5 -2.39737 -0.00010 0.00000 -0.00649 -0.00649 -2.40386 D6 0.74592 -0.00015 0.00000 -0.00865 -0.00865 0.73727 D7 1.39490 0.00008 0.00000 0.00875 0.00875 1.40365 D8 -2.76444 0.00002 0.00000 0.00916 0.00915 -2.75529 D9 -0.75716 0.00001 0.00000 0.00819 0.00819 -0.74897 D10 -2.86378 0.00007 0.00000 0.00773 0.00773 -2.85605 D11 -0.73994 0.00001 0.00000 0.00813 0.00813 -0.73181 D12 1.26734 0.00000 0.00000 0.00717 0.00717 1.27451 D13 -0.70600 0.00015 0.00000 0.00826 0.00826 -0.69774 D14 1.41784 0.00008 0.00000 0.00866 0.00867 1.42651 D15 -2.85806 0.00008 0.00000 0.00770 0.00770 -2.85036 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.13979 0.00006 0.00000 0.00230 0.00230 -3.14110 D18 -3.13979 -0.00006 0.00000 -0.00230 -0.00230 3.14109 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.88868 0.00007 0.00000 0.00791 0.00791 -2.88077 D21 1.36317 0.00009 0.00000 0.00899 0.00899 1.37216 D22 -0.74592 0.00015 0.00000 0.00865 0.00865 -0.73727 D23 0.25459 0.00001 0.00000 0.00576 0.00576 0.26035 D24 -1.77674 0.00003 0.00000 0.00683 0.00683 -1.76990 D25 2.39736 0.00010 0.00000 0.00649 0.00650 2.40385 D26 2.85811 -0.00008 0.00000 -0.00770 -0.00770 2.85041 D27 -1.41780 -0.00008 0.00000 -0.00866 -0.00867 -1.42646 D28 0.70604 -0.00015 0.00000 -0.00826 -0.00826 0.69778 D29 -1.26730 0.00000 0.00000 -0.00716 -0.00717 -1.27447 D30 0.73998 -0.00001 0.00000 -0.00813 -0.00813 0.73185 D31 2.86382 -0.00007 0.00000 -0.00772 -0.00773 2.85609 D32 0.75720 -0.00001 0.00000 -0.00819 -0.00819 0.74902 D33 2.76449 -0.00002 0.00000 -0.00916 -0.00915 2.75533 D34 -1.39486 -0.00008 0.00000 -0.00875 -0.00875 -1.40361 D35 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D36 -2.12187 0.00002 0.00000 -0.00056 -0.00056 -2.12243 D37 2.14569 0.00002 0.00000 0.00035 0.00035 2.14604 D38 -2.14575 -0.00002 0.00000 -0.00036 -0.00036 -2.14610 D39 2.01559 0.00000 0.00000 -0.00092 -0.00091 2.01468 D40 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D41 2.12181 -0.00002 0.00000 0.00056 0.00056 2.12237 D42 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D43 -2.01566 0.00000 0.00000 0.00092 0.00092 -2.01474 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021700 0.001800 NO RMS Displacement 0.005719 0.001200 NO Predicted change in Energy=-8.745624D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681321 0.080163 -0.003417 2 1 0 0.595390 0.075912 1.104110 3 1 0 0.668504 1.143608 -0.306322 4 6 0 -0.488992 -0.661735 -0.579699 5 1 0 -1.300598 -0.064937 -0.980029 6 6 0 -0.489452 -1.999655 -0.579708 7 6 0 0.680353 -2.742364 -0.003440 8 1 0 0.666802 -3.805798 -0.306354 9 1 0 -1.301469 -2.595889 -0.980046 10 1 0 0.594437 -2.738063 1.104087 11 6 0 2.018614 -2.102077 -0.417541 12 1 0 2.817689 -2.475033 0.249317 13 1 0 2.279483 -2.457667 -1.433489 14 6 0 2.019149 -0.561038 -0.417507 15 1 0 2.280297 -0.205586 -1.433431 16 1 0 2.818462 -0.188668 0.249392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110863 0.000000 3 H 1.105818 1.770491 0.000000 4 C 1.500715 2.134296 2.161896 0.000000 5 H 2.214233 2.821036 2.406620 1.084038 0.000000 6 C 2.455293 2.884459 3.360908 1.337919 2.135731 7 C 2.822527 3.029285 3.897776 2.455291 3.470808 8 H 3.897778 4.130639 4.949407 3.360909 4.280017 9 H 3.470809 3.883336 4.280016 2.135732 2.530953 10 H 3.029275 2.813975 4.130631 2.884456 3.883336 11 C 2.592686 3.014071 3.517050 2.896371 3.934908 12 H 3.340204 3.489498 4.245267 3.861275 4.927488 13 H 3.322621 3.961641 4.103041 3.408633 4.329869 14 C 1.540257 2.179016 2.177711 2.515395 3.403419 15 H 2.164097 3.058965 2.385074 2.933580 3.612224 16 H 2.168768 2.396371 2.589614 3.442446 4.300400 6 7 8 9 10 6 C 0.000000 7 C 1.500715 0.000000 8 H 2.161897 1.105818 0.000000 9 H 1.084037 2.214234 2.406622 0.000000 10 H 2.134298 1.110863 1.770491 2.821043 0.000000 11 C 2.515390 1.540257 2.177711 3.403412 2.179016 12 H 3.442448 2.168769 2.589599 4.300395 2.396386 13 H 2.933551 2.164096 2.385086 3.612193 3.058970 14 C 2.896378 2.592684 3.517053 3.934917 3.014048 15 H 3.408671 3.322641 4.103072 4.329914 3.961636 16 H 3.861266 3.340180 4.245248 4.927481 3.489442 11 12 13 14 15 11 C 0.000000 12 H 1.105584 0.000000 13 H 1.107541 1.766862 0.000000 14 C 1.541039 2.178461 2.167301 0.000000 15 H 2.167300 2.875903 2.252081 1.107541 0.000000 16 H 2.178461 2.286365 2.875925 1.105584 1.766862 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411262 0.094298 0.324073 2 1 0 1.406994 0.105705 1.434869 3 1 0 2.474699 0.127812 0.022723 4 6 0 0.668920 1.300371 -0.172377 5 1 0 1.265410 2.137237 -0.517328 6 6 0 -0.669000 1.300332 -0.172371 7 6 0 -1.411265 0.094213 0.324081 8 1 0 -2.474708 0.127665 0.022746 9 1 0 -1.265543 2.137163 -0.517316 10 1 0 -1.406981 0.105608 1.434877 11 6 0 -0.770484 -1.213001 -0.178893 12 1 0 -1.143132 -2.055168 0.432829 13 1 0 -1.125989 -1.405232 -1.210063 14 6 0 0.770555 -1.212962 -0.178876 15 1 0 1.126091 -1.405207 -1.210032 16 1 0 1.143233 -2.055091 0.432879 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128025 4.6016612 2.5870753 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 146.5042413307 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\llt15\Desktop\comlab3\2nd_day\product_q1_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000000 0.000002 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177225154005E-02 A.U. after 9 cycles NFock= 8 Conv=0.57D-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 -0.000043839 -0.000104628 -0.000047020 2 1 -0.000035388 0.000047828 0.000007168 3 1 0.000004773 -0.000014937 -0.000086111 4 6 0.000185689 -0.000174904 -0.000031919 5 1 -0.000098396 0.000024834 0.000100769 6 6 0.000185846 0.000174780 -0.000031872 7 6 -0.000043665 0.000104666 -0.000047151 8 1 0.000004745 0.000014931 -0.000086092 9 1 -0.000098424 -0.000024786 0.000100763 10 1 -0.000035472 -0.000047804 0.000007252 11 6 -0.000045859 0.000075594 0.000031706 12 1 0.000013205 0.000024225 0.000039625 13 1 0.000019712 0.000005541 -0.000014210 14 6 -0.000045739 -0.000075580 0.000031735 15 1 0.000019699 -0.000005513 -0.000014233 16 1 0.000013112 -0.000024248 0.000039591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185846 RMS 0.000072069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200132 RMS 0.000042594 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.25D-05 DEPred=-8.75D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.41D-02 DXNew= 5.0454D-01 1.3235D-01 Trust test= 1.43D+00 RLast= 4.41D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00281 0.00308 0.01302 0.01548 0.01878 Eigenvalues --- 0.02784 0.02997 0.03624 0.04597 0.04733 Eigenvalues --- 0.05079 0.05745 0.05800 0.07871 0.08614 Eigenvalues --- 0.08643 0.09272 0.09281 0.09995 0.11783 Eigenvalues --- 0.12525 0.16000 0.16008 0.19540 0.20619 Eigenvalues --- 0.21843 0.27080 0.27261 0.28576 0.30462 Eigenvalues --- 0.31566 0.32468 0.32672 0.32848 0.32878 Eigenvalues --- 0.33011 0.33050 0.33064 0.34015 0.35495 Eigenvalues --- 0.36082 0.56115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.92682436D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81823 -0.81823 Iteration 1 RMS(Cart)= 0.00790353 RMS(Int)= 0.00003157 Iteration 2 RMS(Cart)= 0.00003826 RMS(Int)= 0.00001071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09923 0.00001 -0.00059 0.00033 -0.00026 2.09897 R2 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R3 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R4 2.91066 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R5 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R6 2.52830 -0.00020 0.00013 -0.00071 -0.00058 2.52772 R7 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R8 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R9 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R10 2.09923 0.00001 -0.00059 0.00033 -0.00026 2.09897 R11 2.91066 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R12 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R13 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R14 2.91214 -0.00013 0.00021 -0.00088 -0.00067 2.91147 R15 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R16 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 A1 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A2 1.89720 -0.00004 -0.00033 -0.00012 -0.00044 1.89676 A3 1.91095 0.00000 -0.00051 0.00047 -0.00003 1.91092 A4 1.94035 -0.00002 -0.00048 -0.00092 -0.00140 1.93895 A5 1.91428 -0.00001 -0.00025 -0.00063 -0.00087 1.91341 A6 1.94798 0.00005 0.00179 0.00101 0.00277 1.95076 A7 2.04149 0.00000 -0.00096 -0.00029 -0.00123 2.04026 A8 2.08821 0.00001 0.00176 0.00073 0.00246 2.09067 A9 2.15349 -0.00001 -0.00080 -0.00044 -0.00123 2.15226 A10 2.08821 0.00001 0.00177 0.00073 0.00246 2.09066 A11 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15226 A12 2.04149 0.00000 -0.00096 -0.00029 -0.00123 2.04026 A13 1.94035 -0.00002 -0.00048 -0.00092 -0.00140 1.93895 A14 1.89720 -0.00004 -0.00033 -0.00012 -0.00044 1.89676 A15 1.94798 0.00005 0.00179 0.00101 0.00277 1.95075 A16 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A17 1.91428 -0.00001 -0.00025 -0.00063 -0.00087 1.91341 A18 1.91095 0.00000 -0.00051 0.00047 -0.00003 1.91092 A19 1.90242 0.00001 -0.00054 -0.00016 -0.00069 1.90174 A20 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A21 1.99983 -0.00002 0.00161 0.00062 0.00220 2.00203 A22 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A23 1.91460 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A24 1.89758 -0.00002 -0.00045 -0.00022 -0.00067 1.89691 A25 1.99984 -0.00002 0.00161 0.00062 0.00220 2.00203 A26 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A27 1.90242 0.00001 -0.00054 -0.00016 -0.00069 1.90173 A28 1.89758 -0.00002 -0.00045 -0.00022 -0.00067 1.89691 A29 1.91460 0.00001 -0.00021 -0.00070 -0.00089 1.91371 A30 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 D1 1.76989 -0.00007 -0.00559 -0.01027 -0.01585 1.75404 D2 -1.37216 -0.00004 -0.00735 -0.00438 -0.01173 -1.38390 D3 -0.26036 -0.00006 -0.00471 -0.00987 -0.01459 -0.27495 D4 2.88077 -0.00002 -0.00648 -0.00398 -0.01047 2.87030 D5 -2.40386 -0.00007 -0.00531 -0.00912 -0.01444 -2.41830 D6 0.73727 -0.00004 -0.00708 -0.00323 -0.01031 0.72695 D7 1.40365 0.00003 0.00716 0.00391 0.01106 1.41471 D8 -2.75529 0.00000 0.00749 0.00426 0.01174 -2.74355 D9 -0.74897 0.00002 0.00670 0.00450 0.01120 -0.73777 D10 -2.85605 0.00004 0.00632 0.00402 0.01034 -2.84571 D11 -0.73181 0.00001 0.00665 0.00437 0.01102 -0.72079 D12 1.27451 0.00003 0.00586 0.00461 0.01048 1.28499 D13 -0.69774 0.00004 0.00676 0.00309 0.00985 -0.68788 D14 1.42651 0.00002 0.00709 0.00344 0.01053 1.43704 D15 -2.85036 0.00004 0.00630 0.00368 0.00999 -2.84037 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -3.14110 -0.00004 0.00188 -0.00629 -0.00440 3.13769 D18 3.14109 0.00004 -0.00188 0.00629 0.00440 -3.13769 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.88077 0.00002 0.00648 0.00398 0.01047 -2.87030 D21 1.37216 0.00004 0.00735 0.00438 0.01173 1.38389 D22 -0.73727 0.00004 0.00708 0.00323 0.01031 -0.72696 D23 0.26035 0.00006 0.00471 0.00987 0.01459 0.27494 D24 -1.76990 0.00007 0.00559 0.01027 0.01585 -1.75405 D25 2.40385 0.00007 0.00531 0.00912 0.01444 2.41829 D26 2.85041 -0.00004 -0.00630 -0.00368 -0.00999 2.84042 D27 -1.42646 -0.00002 -0.00709 -0.00344 -0.01053 -1.43699 D28 0.69778 -0.00004 -0.00676 -0.00309 -0.00985 0.68793 D29 -1.27447 -0.00003 -0.00586 -0.00461 -0.01048 -1.28495 D30 0.73185 -0.00001 -0.00665 -0.00437 -0.01102 0.72083 D31 2.85609 -0.00004 -0.00632 -0.00402 -0.01034 2.84575 D32 0.74902 -0.00002 -0.00670 -0.00450 -0.01120 0.73782 D33 2.75533 0.00000 -0.00749 -0.00425 -0.01174 2.74360 D34 -1.40361 -0.00003 -0.00716 -0.00390 -0.01106 -1.41467 D35 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D36 -2.12243 0.00000 -0.00046 -0.00063 -0.00109 -2.12352 D37 2.14604 0.00000 0.00029 -0.00030 -0.00001 2.14603 D38 -2.14610 0.00000 -0.00029 0.00030 0.00001 -2.14609 D39 2.01468 0.00000 -0.00075 -0.00034 -0.00108 2.01360 D40 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D41 2.12237 0.00000 0.00046 0.00063 0.00109 2.12346 D42 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D43 -2.01474 0.00000 0.00075 0.00033 0.00108 -2.01367 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.029322 0.001800 NO RMS Displacement 0.007899 0.001200 NO Predicted change in Energy=-6.947505D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681704 0.082988 -0.008361 2 1 0 0.595598 0.090008 1.099000 3 1 0 0.669231 1.143248 -0.321839 4 6 0 -0.490065 -0.661889 -0.576627 5 1 0 -1.306518 -0.066158 -0.968825 6 6 0 -0.490526 -1.999501 -0.576636 7 6 0 0.680734 -2.745190 -0.008384 8 1 0 0.667529 -3.805439 -0.321869 9 1 0 -1.307389 -2.594664 -0.968841 10 1 0 0.594634 -2.752158 1.098978 11 6 0 2.019472 -2.101900 -0.415584 12 1 0 2.815606 -2.473938 0.255361 13 1 0 2.286390 -2.456784 -1.430199 14 6 0 2.020007 -0.561216 -0.415549 15 1 0 2.287204 -0.206472 -1.430139 16 1 0 2.816378 -0.189762 0.255438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110727 0.000000 3 H 1.105701 1.770175 0.000000 4 C 1.500271 2.133481 2.160418 0.000000 5 H 2.213089 2.813953 2.405170 1.084117 0.000000 6 C 2.456383 2.890237 3.359587 1.337612 2.134823 7 C 2.828178 3.044979 3.901069 2.456383 3.471142 8 H 3.901071 4.147113 4.948687 3.359588 4.277573 9 H 3.471143 3.886488 4.277572 2.134823 2.528506 10 H 3.044969 2.842166 4.147104 2.890234 3.886487 11 C 2.594068 3.020901 3.516095 2.897817 3.938595 12 H 3.340802 3.494851 4.245482 3.860465 4.928280 13 H 3.323715 3.967591 4.099256 3.414518 4.340155 14 C 1.540082 2.178736 2.176826 2.517249 3.408367 15 H 2.163994 3.057119 2.380737 2.940937 3.625926 16 H 2.168137 2.392015 2.592374 3.442064 4.302601 6 7 8 9 10 6 C 0.000000 7 C 1.500271 0.000000 8 H 2.160419 1.105701 0.000000 9 H 1.084117 2.213090 2.405171 0.000000 10 H 2.133483 1.110727 1.770175 2.813960 0.000000 11 C 2.517243 1.540082 2.176827 3.408359 2.178737 12 H 3.442066 2.168137 2.592359 4.302596 2.392031 13 H 2.940908 2.163993 2.380751 3.625894 3.057126 14 C 2.897824 2.594066 3.516099 3.938604 3.020878 15 H 3.414557 3.323736 4.099289 4.340202 3.967587 16 H 3.860456 3.340777 4.245463 4.928272 3.494794 11 12 13 14 15 11 C 0.000000 12 H 1.105626 0.000000 13 H 1.107534 1.766770 0.000000 14 C 1.540685 2.177522 2.166484 0.000000 15 H 2.166484 2.874286 2.250312 1.107534 0.000000 16 H 2.177522 2.284176 2.874308 1.105626 1.766769 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414087 0.094553 0.319020 2 1 0 1.421089 0.107059 1.429654 3 1 0 2.474338 0.128180 0.007072 4 6 0 0.668761 1.301137 -0.170321 5 1 0 1.264178 2.142019 -0.507521 6 6 0 -0.668851 1.301093 -0.170315 7 6 0 -1.414091 0.094456 0.319028 8 1 0 -2.474349 0.128015 0.007096 9 1 0 -1.264327 2.141936 -0.507509 10 1 0 -1.421077 0.106951 1.429663 11 6 0 -0.770302 -1.214098 -0.176020 12 1 0 -1.142031 -2.053102 0.440664 13 1 0 -1.125099 -1.413298 -1.206103 14 6 0 0.770382 -1.214053 -0.176002 15 1 0 1.125214 -1.413266 -1.206071 16 1 0 1.142146 -2.053017 0.440716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100460 4.6013658 2.5814628 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 146.4775712186 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\llt15\Desktop\comlab3\2nd_day\product_q1_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000316 0.000000 -0.000002 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177978069578E-02 A.U. after 9 cycles NFock= 8 Conv=0.79D-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 0.000089466 -0.000154672 -0.000018145 2 1 -0.000050096 0.000002641 0.000103202 3 1 0.000029261 0.000153353 -0.000080603 4 6 0.000029365 -0.000033352 0.000037322 5 1 -0.000093390 0.000069287 -0.000041207 6 6 0.000029326 0.000033281 0.000037289 7 6 0.000089415 0.000154647 -0.000018027 8 1 0.000029187 -0.000153313 -0.000080584 9 1 -0.000093433 -0.000069215 -0.000041217 10 1 -0.000050053 -0.000002616 0.000103059 11 6 -0.000054338 -0.000017462 0.000005563 12 1 0.000053555 -0.000024699 0.000041317 13 1 -0.000003664 -0.000033196 -0.000047440 14 6 -0.000054509 0.000017557 0.000005508 15 1 -0.000003625 0.000033132 -0.000047350 16 1 0.000053533 0.000024628 0.000041312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154672 RMS 0.000066671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169572 RMS 0.000041965 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= -7.53D-06 DEPred=-6.95D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 5.0454D-01 1.9476D-01 Trust test= 1.08D+00 RLast= 6.49D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00264 0.00280 0.01299 0.01550 0.01876 Eigenvalues --- 0.02781 0.02967 0.03610 0.04612 0.04730 Eigenvalues --- 0.05079 0.05721 0.05792 0.07896 0.08635 Eigenvalues --- 0.08678 0.09294 0.09305 0.10029 0.11803 Eigenvalues --- 0.12649 0.16000 0.16008 0.19594 0.20659 Eigenvalues --- 0.21824 0.27094 0.27301 0.28577 0.30489 Eigenvalues --- 0.32019 0.32468 0.32680 0.32848 0.32889 Eigenvalues --- 0.33011 0.33047 0.33064 0.34500 0.35495 Eigenvalues --- 0.37241 0.56186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.95708505D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06471 -0.00632 -0.05839 Iteration 1 RMS(Cart)= 0.00132456 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R2 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R3 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R4 2.91033 -0.00001 -0.00004 -0.00006 -0.00010 2.91024 R5 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R6 2.52772 0.00005 -0.00003 0.00011 0.00008 2.52780 R7 2.83510 0.00006 -0.00007 0.00021 0.00013 2.83523 R8 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R9 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R10 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R11 2.91033 -0.00001 -0.00004 -0.00006 -0.00010 2.91024 R12 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R13 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R14 2.91147 0.00006 -0.00003 0.00017 0.00014 2.91161 R15 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R16 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 A1 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A2 1.89676 -0.00003 -0.00005 -0.00021 -0.00026 1.89650 A3 1.91092 0.00003 -0.00004 0.00042 0.00038 1.91130 A4 1.93895 0.00001 -0.00012 -0.00007 -0.00019 1.93876 A5 1.91341 -0.00004 -0.00007 -0.00047 -0.00055 1.91286 A6 1.95076 0.00002 0.00031 0.00020 0.00051 1.95126 A7 2.04026 0.00001 -0.00015 -0.00005 -0.00020 2.04006 A8 2.09067 -0.00002 0.00028 0.00008 0.00036 2.09102 A9 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A10 2.09066 -0.00002 0.00028 0.00008 0.00036 2.09102 A11 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A12 2.04026 0.00001 -0.00015 -0.00005 -0.00020 2.04006 A13 1.93895 0.00001 -0.00012 -0.00007 -0.00019 1.93876 A14 1.89676 -0.00003 -0.00005 -0.00021 -0.00026 1.89650 A15 1.95075 0.00002 0.00031 0.00020 0.00051 1.95125 A16 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A17 1.91341 -0.00004 -0.00007 -0.00047 -0.00055 1.91286 A18 1.91092 0.00003 -0.00004 0.00042 0.00038 1.91130 A19 1.90174 0.00001 -0.00008 0.00006 -0.00003 1.90171 A20 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89400 A21 2.00203 0.00000 0.00026 0.00011 0.00036 2.00240 A22 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A23 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A24 1.89691 0.00002 -0.00008 0.00005 -0.00002 1.89689 A25 2.00203 0.00000 0.00026 0.00011 0.00036 2.00240 A26 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89400 A27 1.90173 0.00001 -0.00008 0.00005 -0.00003 1.90171 A28 1.89691 0.00002 -0.00008 0.00005 -0.00003 1.89688 A29 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A30 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 D1 1.75404 -0.00002 -0.00142 -0.00089 -0.00231 1.75172 D2 -1.38390 -0.00003 -0.00128 -0.00106 -0.00235 -1.38624 D3 -0.27495 -0.00002 -0.00128 -0.00090 -0.00218 -0.27713 D4 2.87030 -0.00003 -0.00114 -0.00107 -0.00221 2.86808 D5 -2.41830 0.00001 -0.00131 -0.00038 -0.00169 -2.41999 D6 0.72695 0.00000 -0.00117 -0.00055 -0.00173 0.72522 D7 1.41471 -0.00001 0.00123 0.00066 0.00188 1.41660 D8 -2.74355 0.00000 0.00129 0.00059 0.00188 -2.74166 D9 -0.73777 -0.00001 0.00120 0.00047 0.00167 -0.73610 D10 -2.84571 0.00000 0.00112 0.00080 0.00192 -2.84379 D11 -0.72079 0.00001 0.00119 0.00073 0.00192 -0.71887 D12 1.28499 0.00000 0.00110 0.00061 0.00171 1.28670 D13 -0.68788 0.00000 0.00112 0.00051 0.00163 -0.68626 D14 1.43704 0.00000 0.00119 0.00044 0.00163 1.43867 D15 -2.84037 0.00000 0.00110 0.00032 0.00142 -2.83895 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.13769 0.00001 -0.00015 0.00019 0.00004 3.13772 D18 -3.13769 -0.00001 0.00015 -0.00019 -0.00004 -3.13773 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.87030 0.00003 0.00114 0.00107 0.00221 -2.86809 D21 1.38389 0.00003 0.00128 0.00106 0.00235 1.38623 D22 -0.72696 0.00000 0.00117 0.00055 0.00173 -0.72523 D23 0.27494 0.00002 0.00128 0.00090 0.00218 0.27712 D24 -1.75405 0.00002 0.00142 0.00089 0.00231 -1.75174 D25 2.41829 -0.00001 0.00131 0.00038 0.00169 2.41998 D26 2.84042 0.00000 -0.00110 -0.00032 -0.00142 2.83900 D27 -1.43699 0.00000 -0.00119 -0.00044 -0.00163 -1.43862 D28 0.68793 0.00000 -0.00112 -0.00051 -0.00163 0.68630 D29 -1.28495 0.00000 -0.00110 -0.00061 -0.00171 -1.28666 D30 0.72083 -0.00001 -0.00119 -0.00073 -0.00192 0.71891 D31 2.84575 0.00000 -0.00112 -0.00080 -0.00192 2.84383 D32 0.73782 0.00001 -0.00120 -0.00047 -0.00167 0.73614 D33 2.74360 0.00000 -0.00129 -0.00059 -0.00188 2.74171 D34 -1.41467 0.00001 -0.00123 -0.00066 -0.00188 -1.41655 D35 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D36 -2.12352 0.00001 -0.00010 0.00024 0.00014 -2.12338 D37 2.14603 0.00000 0.00002 0.00019 0.00021 2.14624 D38 -2.14609 0.00000 -0.00002 -0.00019 -0.00021 -2.14631 D39 2.01360 0.00001 -0.00012 0.00005 -0.00007 2.01353 D40 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D41 2.12346 -0.00001 0.00010 -0.00024 -0.00014 2.12332 D42 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D43 -2.01367 -0.00001 0.00012 -0.00005 0.00007 -2.01359 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005352 0.001800 NO RMS Displacement 0.001324 0.001200 NO Predicted change in Energy=-4.268680D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681834 0.083513 -0.009010 2 1 0 0.595401 0.092636 1.098464 3 1 0 0.669723 1.143399 -0.324671 4 6 0 -0.490374 -0.661867 -0.575897 5 1 0 -1.307476 -0.066178 -0.967336 6 6 0 -0.490834 -1.999523 -0.575906 7 6 0 0.680863 -2.745715 -0.009033 8 1 0 0.668020 -3.805590 -0.324701 9 1 0 -1.308346 -2.594645 -0.967352 10 1 0 0.594436 -2.754785 1.098442 11 6 0 2.019631 -2.101938 -0.415173 12 1 0 2.815509 -2.473992 0.256263 13 1 0 2.287170 -2.456822 -1.429715 14 6 0 2.020165 -0.561179 -0.415138 15 1 0 2.287985 -0.206434 -1.429655 16 1 0 2.816281 -0.189708 0.256341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110879 0.000000 3 H 1.105960 1.770576 0.000000 4 C 1.500341 2.133463 2.160538 0.000000 5 H 2.213176 2.813128 2.405287 1.084309 0.000000 6 C 2.456737 2.891461 3.359757 1.337656 2.134934 7 C 2.829227 3.047964 3.901917 2.456736 3.471564 8 H 3.901919 4.150522 4.948990 3.359758 4.277706 9 H 3.471565 3.887586 4.277706 2.134934 2.528467 10 H 3.047954 2.847421 4.150513 2.891458 3.887585 11 C 2.594391 3.022529 3.516057 2.898234 3.939396 12 H 3.341223 3.496536 4.245869 3.860719 4.928871 13 H 3.323975 3.969069 4.098641 3.415497 4.341711 14 C 1.540032 2.179086 2.176572 2.517695 3.409273 15 H 2.163798 3.057068 2.379457 2.942040 3.627775 16 H 2.168162 2.391902 2.592771 3.442313 4.303256 6 7 8 9 10 6 C 0.000000 7 C 1.500341 0.000000 8 H 2.160539 1.105960 0.000000 9 H 1.084309 2.213177 2.405288 0.000000 10 H 2.133465 1.110879 1.770576 2.813135 0.000000 11 C 2.517689 1.540031 2.176572 3.409265 2.179087 12 H 3.442315 2.168163 2.592756 4.303251 2.391919 13 H 2.942010 2.163797 2.379470 3.627742 3.057075 14 C 2.898241 2.594388 3.516061 3.939405 3.022505 15 H 3.415537 3.323996 4.098675 4.341759 3.969064 16 H 3.860709 3.341198 4.245850 4.928863 3.496477 11 12 13 14 15 11 C 0.000000 12 H 1.105746 0.000000 13 H 1.107617 1.766907 0.000000 14 C 1.540759 2.177661 2.166592 0.000000 15 H 2.166592 2.874443 2.250388 1.107617 0.000000 16 H 2.177661 2.284285 2.874465 1.105746 1.766906 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414612 0.094512 0.318243 2 1 0 1.423717 0.107500 1.429009 3 1 0 2.474490 0.127875 0.004088 4 6 0 0.668786 1.301373 -0.169869 5 1 0 1.264164 2.142801 -0.506393 6 6 0 -0.668870 1.301332 -0.169863 7 6 0 -1.414615 0.094423 0.318252 8 1 0 -2.474500 0.127722 0.004113 9 1 0 -1.264303 2.142724 -0.506381 10 1 0 -1.423704 0.107398 1.429018 11 6 0 -0.770343 -1.214305 -0.175551 12 1 0 -1.142090 -2.052995 0.441764 13 1 0 -1.125140 -1.414280 -1.205572 14 6 0 0.770417 -1.214264 -0.175533 15 1 0 1.125248 -1.414254 -1.205539 16 1 0 1.142195 -2.052915 0.441817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088537 4.6008563 2.5802374 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4656816139 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\llt15\Desktop\comlab3\2nd_day\product_q1_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178023359709E-02 A.U. after 9 cycles NFock= 8 Conv=0.17D-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 0.000017356 -0.000095049 -0.000000614 2 1 -0.000019059 -0.000004927 0.000014360 3 1 0.000002443 0.000051263 -0.000024172 4 6 0.000050392 -0.000060696 0.000013125 5 1 -0.000024769 0.000017041 -0.000001873 6 6 0.000050403 0.000060633 0.000013109 7 6 0.000017325 0.000095036 -0.000000531 8 1 0.000002416 -0.000051260 -0.000024169 9 1 -0.000024770 -0.000017015 -0.000001873 10 1 -0.000019039 0.000004943 0.000014303 11 6 -0.000037635 0.000024934 0.000007974 12 1 0.000008963 0.000004306 0.000006908 13 1 0.000002382 -0.000003558 -0.000015738 14 6 -0.000037764 -0.000024875 0.000007966 15 1 0.000002393 0.000003538 -0.000015705 16 1 0.000008963 -0.000004313 0.000006930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095049 RMS 0.000030931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067619 RMS 0.000016153 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.53D-07 DEPred=-4.27D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00265 0.00280 0.01299 0.01551 0.01876 Eigenvalues --- 0.02780 0.03036 0.03608 0.04597 0.04730 Eigenvalues --- 0.05076 0.05681 0.05790 0.07900 0.08639 Eigenvalues --- 0.08742 0.09218 0.09309 0.09873 0.11806 Eigenvalues --- 0.12416 0.16000 0.16004 0.19602 0.20666 Eigenvalues --- 0.21654 0.27097 0.27428 0.28299 0.30493 Eigenvalues --- 0.31272 0.32468 0.32762 0.32848 0.32943 Eigenvalues --- 0.32970 0.33011 0.33064 0.34536 0.35495 Eigenvalues --- 0.35962 0.58154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.31965108D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14562 -0.08969 -0.14300 0.08707 Iteration 1 RMS(Cart)= 0.00016660 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R2 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R3 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R4 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R5 2.04905 0.00003 0.00008 0.00004 0.00012 2.04917 R6 2.52780 -0.00007 -0.00003 -0.00008 -0.00011 2.52769 R7 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R8 2.04905 0.00003 0.00008 0.00004 0.00012 2.04916 R9 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R10 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R11 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R12 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R13 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R14 2.91161 -0.00005 -0.00004 -0.00012 -0.00016 2.91145 R15 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R16 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 A1 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 A2 1.89650 -0.00001 -0.00003 -0.00014 -0.00017 1.89633 A3 1.91130 0.00001 0.00011 0.00008 0.00018 1.91148 A4 1.93876 0.00000 -0.00005 0.00000 -0.00005 1.93870 A5 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A6 1.95126 0.00001 0.00004 0.00004 0.00008 1.95134 A7 2.04006 0.00000 0.00000 -0.00002 -0.00002 2.04004 A8 2.09102 0.00000 0.00000 0.00000 0.00000 2.09103 A9 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15211 A10 2.09102 0.00000 0.00000 0.00000 0.00000 2.09102 A11 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15211 A12 2.04006 0.00000 0.00000 -0.00002 -0.00002 2.04004 A13 1.93876 0.00000 -0.00005 0.00000 -0.00005 1.93871 A14 1.89650 -0.00001 -0.00003 -0.00014 -0.00017 1.89633 A15 1.95125 0.00001 0.00004 0.00004 0.00008 1.95134 A16 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 A17 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A18 1.91130 0.00001 0.00011 0.00008 0.00018 1.91148 A19 1.90171 0.00001 0.00002 0.00002 0.00004 1.90175 A20 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A21 2.00240 -0.00001 0.00000 0.00000 0.00001 2.00241 A22 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A23 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A24 1.89689 0.00000 0.00001 0.00000 0.00000 1.89689 A25 2.00240 -0.00001 0.00000 0.00000 0.00001 2.00241 A26 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A27 1.90171 0.00001 0.00002 0.00002 0.00004 1.90175 A28 1.89688 0.00000 0.00001 0.00000 0.00000 1.89689 A29 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A30 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 D1 1.75172 -0.00001 -0.00063 0.00010 -0.00052 1.75120 D2 -1.38624 0.00000 -0.00022 -0.00008 -0.00030 -1.38654 D3 -0.27713 0.00000 -0.00063 0.00014 -0.00049 -0.27762 D4 2.86808 0.00000 -0.00022 -0.00004 -0.00026 2.86782 D5 -2.41999 0.00000 -0.00049 0.00013 -0.00036 -2.42035 D6 0.72522 0.00001 -0.00008 -0.00005 -0.00013 0.72510 D7 1.41660 -0.00001 0.00013 -0.00005 0.00008 1.41668 D8 -2.74166 -0.00001 0.00013 -0.00005 0.00008 -2.74158 D9 -0.73610 0.00000 0.00016 -0.00003 0.00013 -0.73597 D10 -2.84379 0.00000 0.00019 0.00003 0.00021 -2.84358 D11 -0.71887 0.00000 0.00019 0.00002 0.00021 -0.71866 D12 1.28670 0.00001 0.00021 0.00005 0.00026 1.28696 D13 -0.68626 -0.00001 0.00007 0.00005 0.00011 -0.68614 D14 1.43867 0.00000 0.00007 0.00004 0.00011 1.43878 D15 -2.83895 0.00000 0.00009 0.00007 0.00016 -2.83879 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.13772 -0.00001 -0.00044 0.00020 -0.00024 3.13748 D18 -3.13773 0.00001 0.00044 -0.00020 0.00024 -3.13748 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.86809 0.00000 0.00022 0.00004 0.00026 -2.86783 D21 1.38623 0.00000 0.00022 0.00008 0.00030 1.38653 D22 -0.72523 -0.00001 0.00008 0.00005 0.00013 -0.72510 D23 0.27712 0.00000 0.00063 -0.00014 0.00049 0.27761 D24 -1.75174 0.00001 0.00063 -0.00010 0.00052 -1.75121 D25 2.41998 0.00000 0.00049 -0.00013 0.00036 2.42034 D26 2.83900 0.00000 -0.00009 -0.00006 -0.00016 2.83884 D27 -1.43862 0.00000 -0.00007 -0.00004 -0.00011 -1.43873 D28 0.68630 0.00001 -0.00007 -0.00004 -0.00011 0.68619 D29 -1.28666 -0.00001 -0.00021 -0.00004 -0.00025 -1.28691 D30 0.71891 0.00000 -0.00019 -0.00002 -0.00021 0.71870 D31 2.84383 0.00000 -0.00019 -0.00002 -0.00021 2.84362 D32 0.73614 0.00000 -0.00016 0.00003 -0.00013 0.73602 D33 2.74171 0.00001 -0.00013 0.00005 -0.00008 2.74163 D34 -1.41655 0.00001 -0.00013 0.00005 -0.00008 -1.41663 D35 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D36 -2.12338 0.00000 0.00001 0.00000 0.00001 -2.12337 D37 2.14624 0.00000 0.00000 0.00001 0.00001 2.14625 D38 -2.14631 0.00000 0.00000 -0.00001 -0.00001 -2.14632 D39 2.01353 0.00000 0.00001 -0.00001 0.00000 2.01353 D40 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D41 2.12332 0.00000 -0.00001 -0.00001 -0.00001 2.12330 D42 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D43 -2.01359 0.00000 -0.00001 0.00001 0.00000 -2.01360 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000688 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-4.672111D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 -DE/DX = 0.0 ! ! R2 R(1,3) 1.106 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R4 R(1,14) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0843 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3377 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.5003 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0843 -DE/DX = 0.0 ! ! R9 R(7,8) 1.106 -DE/DX = 0.0001 ! ! R10 R(7,10) 1.1109 -DE/DX = 0.0 ! ! R11 R(7,11) 1.54 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1057 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1076 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5408 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.1076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0109 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6612 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.5092 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0825 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.5987 -DE/DX = 0.0 ! ! A6 A(4,1,14) 111.799 -DE/DX = 0.0 ! ! A7 A(1,4,5) 116.8867 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.8069 -DE/DX = 0.0 ! ! A9 A(5,4,6) 123.306 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.8068 -DE/DX = 0.0 ! ! A11 A(4,6,9) 123.3061 -DE/DX = 0.0 ! ! A12 A(7,6,9) 116.8868 -DE/DX = 0.0 ! ! A13 A(6,7,8) 111.0826 -DE/DX = 0.0 ! ! A14 A(6,7,10) 108.6613 -DE/DX = 0.0 ! ! A15 A(6,7,11) 111.7986 -DE/DX = 0.0 ! ! A16 A(8,7,10) 106.0109 -DE/DX = 0.0 ! ! A17 A(8,7,11) 109.5988 -DE/DX = 0.0 ! ! A18 A(10,7,11) 109.5093 -DE/DX = 0.0 ! ! A19 A(7,11,12) 108.9599 -DE/DX = 0.0 ! ! A20 A(7,11,13) 108.5179 -DE/DX = 0.0 ! ! A21 A(7,11,14) 114.7288 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9343 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6461 -DE/DX = 0.0 ! ! A24 A(13,11,14) 108.6835 -DE/DX = 0.0 ! ! A25 A(1,14,11) 114.729 -DE/DX = 0.0 ! ! A26 A(1,14,15) 108.518 -DE/DX = 0.0 ! ! A27 A(1,14,16) 108.9598 -DE/DX = 0.0 ! ! A28 A(11,14,15) 108.6835 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6461 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9343 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 100.3664 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -79.4259 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -15.8786 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 164.3291 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -138.6555 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 41.5522 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 81.165 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -157.0858 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -42.1753 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -162.9372 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -41.188 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 73.7225 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) -39.3196 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 82.4296 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -162.6599 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -0.0002 -DE/DX = 0.0 ! ! D17 D(1,4,6,9) 179.7783 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -179.7786 -DE/DX = 0.0 ! ! D19 D(5,4,6,9) 0.0 -DE/DX = 0.0 ! ! D20 D(4,6,7,8) -164.3294 -DE/DX = 0.0 ! ! D21 D(4,6,7,10) 79.4254 -DE/DX = 0.0 ! ! D22 D(4,6,7,11) -41.5527 -DE/DX = 0.0 ! ! D23 D(9,6,7,8) 15.8781 -DE/DX = 0.0 ! ! D24 D(9,6,7,10) -100.3671 -DE/DX = 0.0 ! ! D25 D(9,6,7,11) 138.6548 -DE/DX = 0.0 ! ! D26 D(6,7,11,12) 162.6625 -DE/DX = 0.0 ! ! D27 D(6,7,11,13) -82.4269 -DE/DX = 0.0 ! ! D28 D(6,7,11,14) 39.3222 -DE/DX = 0.0 ! ! D29 D(8,7,11,12) -73.72 -DE/DX = 0.0 ! ! D30 D(8,7,11,13) 41.1905 -DE/DX = 0.0 ! ! D31 D(8,7,11,14) 162.9397 -DE/DX = 0.0 ! ! D32 D(10,7,11,12) 42.1779 -DE/DX = 0.0 ! ! D33 D(10,7,11,13) 157.0885 -DE/DX = 0.0 ! ! D34 D(10,7,11,14) -81.1624 -DE/DX = 0.0 ! ! D35 D(7,11,14,1) -0.0018 -DE/DX = 0.0 ! ! D36 D(7,11,14,15) -121.6608 -DE/DX = 0.0 ! ! D37 D(7,11,14,16) 122.9706 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) -122.9742 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 115.3667 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0018 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) 121.6571 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0019 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -115.3705 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681834 0.083513 -0.009010 2 1 0 0.595401 0.092636 1.098464 3 1 0 0.669723 1.143399 -0.324671 4 6 0 -0.490374 -0.661867 -0.575897 5 1 0 -1.307476 -0.066178 -0.967336 6 6 0 -0.490834 -1.999523 -0.575906 7 6 0 0.680863 -2.745715 -0.009033 8 1 0 0.668020 -3.805590 -0.324701 9 1 0 -1.308346 -2.594645 -0.967352 10 1 0 0.594436 -2.754785 1.098442 11 6 0 2.019631 -2.101938 -0.415173 12 1 0 2.815509 -2.473992 0.256263 13 1 0 2.287170 -2.456822 -1.429715 14 6 0 2.020165 -0.561179 -0.415138 15 1 0 2.287985 -0.206434 -1.429655 16 1 0 2.816281 -0.189708 0.256341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110879 0.000000 3 H 1.105960 1.770576 0.000000 4 C 1.500341 2.133463 2.160538 0.000000 5 H 2.213176 2.813128 2.405287 1.084309 0.000000 6 C 2.456737 2.891461 3.359757 1.337656 2.134934 7 C 2.829227 3.047964 3.901917 2.456736 3.471564 8 H 3.901919 4.150522 4.948990 3.359758 4.277706 9 H 3.471565 3.887586 4.277706 2.134934 2.528467 10 H 3.047954 2.847421 4.150513 2.891458 3.887585 11 C 2.594391 3.022529 3.516057 2.898234 3.939396 12 H 3.341223 3.496536 4.245869 3.860719 4.928871 13 H 3.323975 3.969069 4.098641 3.415497 4.341711 14 C 1.540032 2.179086 2.176572 2.517695 3.409273 15 H 2.163798 3.057068 2.379457 2.942040 3.627775 16 H 2.168162 2.391902 2.592771 3.442313 4.303256 6 7 8 9 10 6 C 0.000000 7 C 1.500341 0.000000 8 H 2.160539 1.105960 0.000000 9 H 1.084309 2.213177 2.405288 0.000000 10 H 2.133465 1.110879 1.770576 2.813135 0.000000 11 C 2.517689 1.540031 2.176572 3.409265 2.179087 12 H 3.442315 2.168163 2.592756 4.303251 2.391919 13 H 2.942010 2.163797 2.379470 3.627742 3.057075 14 C 2.898241 2.594388 3.516061 3.939405 3.022505 15 H 3.415537 3.323996 4.098675 4.341759 3.969064 16 H 3.860709 3.341198 4.245850 4.928863 3.496477 11 12 13 14 15 11 C 0.000000 12 H 1.105746 0.000000 13 H 1.107617 1.766907 0.000000 14 C 1.540759 2.177661 2.166592 0.000000 15 H 2.166592 2.874443 2.250388 1.107617 0.000000 16 H 2.177661 2.284285 2.874465 1.105746 1.766906 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414612 0.094512 0.318243 2 1 0 1.423717 0.107500 1.429009 3 1 0 2.474490 0.127875 0.004088 4 6 0 0.668786 1.301373 -0.169869 5 1 0 1.264164 2.142801 -0.506393 6 6 0 -0.668870 1.301332 -0.169863 7 6 0 -1.414615 0.094423 0.318252 8 1 0 -2.474500 0.127722 0.004113 9 1 0 -1.264303 2.142724 -0.506381 10 1 0 -1.423704 0.107398 1.429018 11 6 0 -0.770343 -1.214305 -0.175551 12 1 0 -1.142090 -2.052995 0.441764 13 1 0 -1.125140 -1.414280 -1.205572 14 6 0 0.770417 -1.214264 -0.175533 15 1 0 1.125248 -1.414254 -1.205539 16 1 0 1.142195 -2.052915 0.441817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088537 4.6008563 2.5802374 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 1 1 C 1S 0.35646 0.46430 0.01534 0.36646 0.07363 2 1PX -0.09267 0.02195 -0.02418 0.11416 0.00737 3 1PY -0.00582 -0.00880 0.18617 0.01412 0.27943 4 1PZ -0.03727 -0.02467 -0.00129 0.08373 0.01300 5 2 H 1S 0.14654 0.19401 0.00660 0.21340 0.04099 6 3 H 1S 0.12784 0.22542 -0.00167 0.21368 0.04001 7 4 C 1S 0.35188 0.19879 0.43324 -0.20258 0.28111 8 1PX -0.07194 0.15575 -0.13511 0.20383 0.20604 9 1PY -0.09513 -0.07841 0.05040 -0.16644 0.01370 10 1PZ 0.02966 0.02936 0.00071 0.09573 0.01262 11 5 H 1S 0.10934 0.10021 0.18334 -0.11820 0.20147 12 6 C 1S 0.35188 -0.19880 0.43324 -0.20258 -0.28111 13 1PX 0.07194 0.15574 0.13511 -0.20382 0.20604 14 1PY -0.09512 0.07842 0.05041 -0.16645 -0.01369 15 1PZ 0.02966 -0.02936 0.00071 0.09573 -0.01262 16 7 C 1S 0.35647 -0.46430 0.01533 0.36646 -0.07363 17 1PX 0.09267 0.02195 0.02417 -0.11416 0.00738 18 1PY -0.00581 0.00880 0.18618 0.01411 -0.27943 19 1PZ -0.03727 0.02468 -0.00129 0.08373 -0.01300 20 8 H 1S 0.12784 -0.22542 -0.00167 0.21368 -0.04001 21 9 H 1S 0.10934 -0.10022 0.18334 -0.11820 -0.20148 22 10 H 1S 0.14654 -0.19401 0.00660 0.21340 -0.04099 23 11 C 1S 0.35636 -0.24376 -0.38381 -0.19728 0.34951 24 1PX 0.04847 0.14709 -0.07131 -0.14549 -0.18697 25 1PY 0.07674 -0.07745 0.06882 0.15983 -0.06298 26 1PZ 0.02014 -0.02737 0.00587 0.09191 -0.00554 27 12 H 1S 0.13565 -0.11428 -0.18867 -0.10174 0.22130 28 13 H 1S 0.14210 -0.11448 -0.17206 -0.12809 0.20122 29 14 C 1S 0.35636 0.24377 -0.38381 -0.19728 -0.34951 30 1PX -0.04848 0.14708 0.07131 0.14549 -0.18698 31 1PY 0.07674 0.07746 0.06883 0.15984 0.06297 32 1PZ 0.02013 0.02737 0.00587 0.09191 0.00553 33 15 H 1S 0.14210 0.11448 -0.17206 -0.12809 -0.20122 34 16 H 1S 0.13565 0.11429 -0.18866 -0.10174 -0.22130 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 0.21255 -0.02340 -0.01945 -0.01641 0.03688 2 1PX 0.12827 -0.33688 0.01082 -0.03943 0.25712 3 1PY -0.06616 -0.00963 -0.06071 0.39728 -0.00596 4 1PZ 0.22484 0.06067 0.30977 0.14627 -0.37336 5 2 H 1S 0.24222 0.02477 0.20192 0.10219 -0.25021 6 3 H 1S 0.13702 -0.23883 -0.06265 -0.05718 0.28495 7 4 C 1S -0.26386 -0.02197 0.01147 0.01729 -0.08312 8 1PX -0.17545 -0.23104 -0.07574 0.28007 -0.03436 9 1PY -0.11921 -0.29526 0.19253 -0.08329 -0.07500 10 1PZ 0.07906 0.13942 0.07342 0.21880 -0.04504 11 5 H 1S -0.27119 -0.27294 0.06108 0.02866 -0.09395 12 6 C 1S 0.26386 -0.02195 0.01148 0.01730 0.08312 13 1PX -0.17548 0.23105 0.07572 -0.28007 -0.03433 14 1PY 0.11920 -0.29524 0.19254 -0.08330 0.07500 15 1PZ -0.07907 0.13941 0.07341 0.21881 0.04503 16 7 C 1S -0.21254 -0.02341 -0.01946 -0.01641 -0.03688 17 1PX 0.12824 0.33689 -0.01081 0.03942 0.25711 18 1PY 0.06618 -0.00961 -0.06072 0.39728 0.00595 19 1PZ -0.22486 0.06066 0.30975 0.14629 0.37336 20 8 H 1S -0.13700 -0.23884 -0.06265 -0.05719 -0.28494 21 9 H 1S 0.27120 -0.27292 0.06109 0.02867 0.09394 22 10 H 1S -0.24224 0.02476 0.20190 0.10221 0.25022 23 11 C 1S 0.18457 0.00171 0.00426 -0.00725 0.05838 24 1PX -0.07746 0.16894 0.01287 0.28528 -0.00063 25 1PY -0.10951 0.16955 -0.20870 -0.24022 -0.13720 26 1PZ -0.11183 0.10106 0.38363 -0.16278 0.22344 27 12 H 1S 0.11731 -0.08625 0.25483 -0.00691 0.20354 28 13 H 1S 0.18237 -0.12094 -0.21740 0.07188 -0.10557 29 14 C 1S -0.18457 0.00171 0.00425 -0.00725 -0.05839 30 1PX -0.07745 -0.16896 -0.01287 -0.28526 -0.00062 31 1PY 0.10951 0.16954 -0.20869 -0.24023 0.13719 32 1PZ 0.11179 0.10107 0.38364 -0.16280 -0.22344 33 15 H 1S -0.18235 -0.12095 -0.21741 0.07189 0.10557 34 16 H 1S -0.11732 -0.08625 0.25482 -0.00692 -0.20355 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 -0.01329 -0.09728 0.00589 -0.02358 0.00279 2 1PX 0.13169 0.43203 -0.00080 0.02634 0.32955 3 1PY 0.06226 -0.00540 -0.17509 0.34462 0.03018 4 1PZ 0.11135 0.13577 0.31438 0.17281 -0.03553 5 2 H 1S 0.07750 0.05464 0.24649 0.13166 -0.02975 6 3 H 1S 0.06472 0.24174 -0.06887 -0.02357 0.27713 7 4 C 1S 0.02870 -0.03643 -0.06265 -0.01258 -0.01288 8 1PX -0.34774 0.00348 -0.09859 -0.00107 -0.26340 9 1PY -0.10839 0.27832 0.28675 -0.15491 -0.01532 10 1PZ 0.15630 -0.08457 0.05330 0.12726 -0.08853 11 5 H 1S -0.23084 0.17449 0.07922 -0.14814 -0.12156 12 6 C 1S 0.02870 0.03643 -0.06265 0.01257 -0.01288 13 1PX 0.34775 0.00350 0.09857 -0.00104 0.26340 14 1PY -0.10838 -0.27832 0.28674 0.15491 -0.01533 15 1PZ 0.15629 0.08457 0.05330 -0.12727 -0.08852 16 7 C 1S -0.01328 0.09728 0.00589 0.02358 0.00279 17 1PX -0.13171 0.43203 0.00082 0.02631 -0.32956 18 1PY 0.06225 0.00544 -0.17508 -0.34462 0.03021 19 1PZ 0.11134 -0.13577 0.31437 -0.17281 -0.03551 20 8 H 1S 0.06474 -0.24175 -0.06886 0.02361 0.27713 21 9 H 1S -0.23084 -0.17450 0.07921 0.14812 -0.12159 22 10 H 1S 0.07749 -0.05464 0.24649 -0.13166 -0.02974 23 11 C 1S -0.07631 0.04094 0.02847 0.00110 0.01845 24 1PX -0.29984 0.00483 0.10522 -0.02827 0.44148 25 1PY -0.24701 0.27681 0.20710 0.24333 -0.03267 26 1PZ -0.19556 -0.04923 -0.25164 0.34973 0.02808 27 12 H 1S 0.09556 -0.16304 -0.24676 0.01675 -0.08097 28 13 H 1S 0.20168 0.01625 0.14496 -0.29552 -0.12438 29 14 C 1S -0.07631 -0.04095 0.02847 -0.00109 0.01845 30 1PX 0.29986 0.00485 -0.10523 -0.02832 -0.44147 31 1PY -0.24700 -0.27682 0.20709 -0.24334 -0.03266 32 1PZ -0.19555 0.04923 -0.25164 -0.34973 0.02813 33 15 H 1S 0.20169 -0.01624 0.14495 0.29551 -0.12443 34 16 H 1S 0.09556 0.16305 -0.24675 -0.01678 -0.08097 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 0.01460 -0.00831 -0.01452 -0.06337 -0.08409 2 1PX 0.01000 0.04317 0.01589 0.05867 0.19137 3 1PY 0.24045 -0.04444 0.01454 0.47983 0.04926 4 1PZ -0.20880 -0.18216 -0.00403 0.04523 0.08195 5 2 H 1S -0.16773 -0.18435 -0.11202 -0.00162 -0.01460 6 3 H 1S 0.07313 0.08339 0.03463 -0.01504 -0.15981 7 4 C 1S 0.01651 0.00419 0.00475 -0.08014 0.05219 8 1PX 0.02388 -0.01125 0.00156 -0.07913 0.13543 9 1PY -0.25937 0.22783 0.25099 0.19628 -0.09413 10 1PZ 0.08384 0.59320 0.64115 -0.10658 -0.01804 11 5 H 1S -0.18530 -0.01127 -0.00541 -0.13016 -0.07465 12 6 C 1S -0.01651 0.00419 -0.00475 -0.08014 -0.05218 13 1PX 0.02387 0.01124 0.00157 0.07912 0.13542 14 1PY 0.25937 0.22783 -0.25099 0.19629 0.09413 15 1PZ -0.08384 0.59320 -0.64115 -0.10658 0.01804 16 7 C 1S -0.01460 -0.00831 0.01452 -0.06337 0.08408 17 1PX 0.01002 -0.04316 0.01589 -0.05870 0.19136 18 1PY -0.24045 -0.04444 -0.01454 0.47983 -0.04924 19 1PZ 0.20880 -0.18216 0.00403 0.04523 -0.08194 20 8 H 1S -0.07313 0.08339 -0.03463 -0.01504 0.15981 21 9 H 1S 0.18530 -0.01127 0.00541 -0.13016 0.07465 22 10 H 1S 0.16774 -0.18435 0.11202 -0.00162 0.01459 23 11 C 1S 0.00984 0.05004 -0.03815 0.11921 0.14090 24 1PX -0.01349 -0.00330 0.05052 -0.10690 0.59158 25 1PY 0.24076 0.10044 -0.07814 0.34717 -0.08199 26 1PZ -0.27835 0.05949 -0.03008 0.12198 -0.02991 27 12 H 1S -0.28518 -0.01136 0.01892 0.11494 0.07039 28 13 H 1S 0.19561 -0.04040 0.00772 0.07914 0.05659 29 14 C 1S -0.00985 0.05004 0.03814 0.11921 -0.14089 30 1PX -0.01348 0.00329 0.05051 0.10686 0.59158 31 1PY -0.24076 0.10044 0.07814 0.34718 0.08203 32 1PZ 0.27835 0.05949 0.03008 0.12197 0.02993 33 15 H 1S -0.19560 -0.04041 -0.00772 0.07914 -0.05659 34 16 H 1S 0.28519 -0.01136 -0.01892 0.11494 -0.07039 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 -0.24775 -0.01601 -0.17358 0.05480 -0.03044 2 1PX 0.31418 -0.02035 0.25494 -0.20016 -0.20703 3 1PY -0.08670 0.48036 0.00033 0.04200 -0.00589 4 1PZ 0.27827 -0.00227 0.22548 0.12364 0.31969 5 2 H 1S -0.12122 0.01618 -0.11439 -0.18842 -0.31383 6 3 H 1S -0.03525 0.02094 -0.04014 0.19861 0.32309 7 4 C 1S 0.17019 -0.15861 0.07399 -0.05218 0.11731 8 1PX 0.12876 -0.20208 0.29184 -0.03368 -0.18293 9 1PY -0.31409 0.19913 -0.14505 0.05137 -0.09997 10 1PZ 0.09557 -0.13981 -0.00372 -0.03646 -0.03567 11 5 H 1S 0.08693 0.05462 -0.13785 0.00770 0.06895 12 6 C 1S 0.17019 0.15860 -0.07398 -0.05219 -0.11731 13 1PX -0.12875 -0.20206 0.29183 0.03368 -0.18293 14 1PY -0.31411 -0.19913 0.14506 0.05138 0.09995 15 1PZ 0.09557 0.13981 0.00372 -0.03646 0.03567 16 7 C 1S -0.24775 0.01601 0.17358 0.05480 0.03043 17 1PX -0.31418 -0.02031 0.25493 0.20016 -0.20703 18 1PY -0.08674 -0.48036 -0.00031 0.04201 0.00588 19 1PZ 0.27828 0.00225 -0.22548 0.12361 -0.31968 20 8 H 1S -0.03526 -0.02094 0.04013 0.19860 -0.32309 21 9 H 1S 0.08693 -0.05463 0.13785 0.00771 -0.06894 22 10 H 1S -0.12122 -0.01618 0.11440 -0.18840 0.31383 23 11 C 1S 0.09817 -0.15221 -0.24524 -0.02919 0.03626 24 1PX -0.05663 0.06124 -0.24282 0.00050 0.10910 25 1PY 0.18628 -0.31368 -0.23913 -0.16199 0.06183 26 1PZ 0.13518 -0.10171 -0.15190 0.33702 -0.16185 27 12 H 1S -0.04914 -0.06289 0.02737 -0.31436 0.15303 28 13 H 1S 0.09944 -0.00930 -0.09240 0.34285 -0.14567 29 14 C 1S 0.09818 0.15221 0.24524 -0.02918 -0.03627 30 1PX 0.05660 0.06122 -0.24283 -0.00050 0.10909 31 1PY 0.18629 0.31369 0.23912 -0.16197 -0.06180 32 1PZ 0.13518 0.10170 0.15187 0.33704 0.16183 33 15 H 1S 0.09944 0.00929 0.09238 0.34286 0.14565 34 16 H 1S -0.04914 0.06289 -0.02736 -0.31437 -0.15301 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 -0.05936 -0.23093 -0.20983 0.09349 0.27066 2 1PX -0.24830 -0.01786 -0.00727 -0.01983 0.14893 3 1PY 0.01100 -0.05743 0.02106 -0.02098 0.12622 4 1PZ 0.23835 0.02000 -0.26797 0.20180 0.03087 5 2 H 1S -0.21068 0.13314 0.35607 -0.24246 -0.18346 6 3 H 1S 0.34545 0.18184 0.05345 0.00972 -0.27929 7 4 C 1S -0.13046 0.39309 -0.16123 -0.20905 -0.24360 8 1PX -0.08656 -0.20465 -0.12614 0.08587 -0.22246 9 1PY -0.09331 0.00932 -0.14985 -0.15591 -0.10061 10 1PZ 0.01976 -0.00650 0.08263 0.03362 0.03355 11 5 H 1S 0.22088 -0.20355 0.29539 0.22731 0.35013 12 6 C 1S -0.13045 -0.39309 -0.16139 0.20892 -0.24360 13 1PX 0.08657 -0.20465 0.12608 0.08596 0.22246 14 1PY -0.09331 -0.00933 -0.14995 0.15581 -0.10061 15 1PZ 0.01976 0.00650 0.08265 -0.03356 0.03355 16 7 C 1S -0.05936 0.23094 -0.20975 -0.09364 0.27066 17 1PX 0.24831 -0.01786 0.00728 -0.01983 -0.14894 18 1PY 0.01102 0.05743 0.02105 0.02100 0.12621 19 1PZ 0.23837 -0.01998 -0.26783 -0.20199 0.03088 20 8 H 1S 0.34546 -0.18183 0.05345 -0.00967 -0.27929 21 9 H 1S 0.22089 0.20355 0.29556 -0.22708 0.35013 22 10 H 1S -0.21070 -0.13316 0.35589 0.24271 -0.18346 23 11 C 1S -0.08496 -0.01245 -0.12959 0.06861 0.09920 24 1PX 0.02652 0.01264 0.06038 -0.00898 -0.04591 25 1PY 0.12487 -0.17354 0.07158 -0.15212 -0.06954 26 1PZ -0.17996 0.21391 0.14208 0.31282 -0.00798 27 12 H 1S 0.26099 -0.21138 0.06136 -0.31464 -0.10105 28 13 H 1S -0.08797 0.18172 0.21462 0.19459 -0.07927 29 14 C 1S -0.08496 0.01246 -0.12955 -0.06870 0.09921 30 1PX -0.02653 0.01264 -0.06037 -0.00902 0.04592 31 1PY 0.12486 0.17353 0.07148 0.15216 -0.06955 32 1PZ -0.17997 -0.21391 0.14230 -0.31273 -0.00797 33 15 H 1S -0.08797 -0.18173 0.21477 -0.19444 -0.07927 34 16 H 1S 0.26099 0.21137 0.06114 0.31468 -0.10107 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S -0.05619 -0.21846 0.07616 -0.33555 2 1PX -0.25473 -0.09333 -0.07603 -0.11380 3 1PY 0.03703 0.10029 -0.04182 -0.02317 4 1PZ 0.04038 -0.02430 -0.00441 -0.12160 5 2 H 1S 0.00139 0.15658 -0.05146 0.29516 6 3 H 1S 0.24336 0.19988 0.00379 0.24023 7 4 C 1S -0.15731 -0.03326 0.01342 -0.18141 8 1PX 0.37827 -0.02146 0.12909 0.11795 9 1PY 0.23056 -0.04788 0.17775 -0.23113 10 1PZ -0.10214 0.00959 -0.05942 0.11381 11 5 H 1S -0.24736 0.06085 -0.19734 0.23397 12 6 C 1S 0.15731 -0.03327 -0.01342 0.18141 13 1PX 0.37829 0.02143 0.12910 0.11793 14 1PY -0.23054 -0.04786 -0.17775 0.23114 15 1PZ 0.10214 0.00958 0.05942 -0.11381 16 7 C 1S 0.05616 -0.21846 -0.07616 0.33556 17 1PX -0.25472 0.09335 -0.07603 -0.11380 18 1PY -0.03704 0.10030 0.04182 0.02316 19 1PZ -0.04038 -0.02429 0.00441 0.12160 20 8 H 1S -0.24334 0.19991 -0.00379 -0.24023 21 9 H 1S 0.24736 0.06083 0.19734 -0.23398 22 10 H 1S -0.00137 0.15658 0.05146 -0.29516 23 11 C 1S -0.10521 0.34450 0.38809 0.08179 24 1PX 0.07538 -0.21054 -0.03847 0.04317 25 1PY 0.08588 -0.10839 -0.14610 -0.10584 26 1PZ 0.10471 -0.04379 -0.09331 -0.09959 27 12 H 1S 0.08581 -0.29998 -0.29651 -0.04664 28 13 H 1S 0.18617 -0.30679 -0.35074 -0.12045 29 14 C 1S 0.10523 0.34450 -0.38808 -0.08178 30 1PX 0.07540 0.21054 -0.03848 0.04316 31 1PY -0.08588 -0.10838 0.14610 0.10584 32 1PZ -0.10471 -0.04377 0.09330 0.09959 33 15 H 1S -0.18619 -0.30679 0.35073 0.12045 34 16 H 1S -0.08583 -0.29999 0.29650 0.04664 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08169 2 1PX 0.04106 1.07142 3 1PY -0.00489 0.00386 0.98622 4 1PZ 0.02502 -0.04291 -0.00280 1.11546 5 2 H 1S 0.50142 -0.02125 0.00082 0.84195 0.85915 6 3 H 1S 0.51152 0.79752 0.02537 -0.27151 0.01888 7 4 C 1S 0.22992 -0.24858 0.37781 -0.16561 0.00336 8 1PX 0.20325 -0.11704 0.31553 -0.13477 -0.00174 9 1PY -0.35824 0.32216 -0.41258 0.24938 0.01643 10 1PZ 0.13320 -0.12543 0.23317 0.05279 0.03729 11 5 H 1S -0.01888 0.01356 -0.02381 0.01790 0.02895 12 6 C 1S -0.00181 0.01015 -0.00054 -0.00515 0.00114 13 1PX -0.00741 0.01831 -0.02201 0.00480 0.00493 14 1PY 0.00461 0.01266 0.00502 -0.02456 -0.03779 15 1PZ -0.01142 0.00677 -0.01795 -0.05536 -0.10153 16 7 C 1S -0.02937 0.02117 0.00265 0.01226 0.00348 17 1PX -0.02117 0.01070 0.00009 0.01696 0.00802 18 1PY 0.00265 -0.00008 -0.05052 -0.00202 0.00101 19 1PZ 0.01226 -0.01696 -0.00202 -0.01505 0.00666 20 8 H 1S 0.01014 -0.00499 -0.00097 -0.00292 -0.00153 21 9 H 1S 0.04484 -0.04396 0.06670 -0.02622 0.00243 22 10 H 1S 0.00348 -0.00802 0.00101 0.00666 0.02292 23 11 C 1S -0.00054 0.01077 -0.00219 -0.00861 -0.00612 24 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0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.08169 17 1PX 0.00000 1.07143 18 1PY 0.00000 0.00000 0.98622 19 1PZ 0.00000 0.00000 0.00000 1.11546 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.87131 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86557 22 10 H 1S 0.00000 0.85915 23 11 C 1S 0.00000 0.00000 1.08719 24 1PX 0.00000 0.00000 0.00000 0.99637 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03164 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.12819 27 12 H 1S 0.00000 0.87780 28 13 H 1S 0.00000 0.00000 0.87182 29 14 C 1S 0.00000 0.00000 0.00000 1.08719 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99637 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.03164 32 1PZ 0.00000 1.12819 33 15 H 1S 0.00000 0.00000 0.87183 34 16 H 1S 0.00000 0.00000 0.00000 0.87780 Gross orbital populations: 1 1 1 C 1S 1.08169 2 1PX 1.07142 3 1PY 0.98622 4 1PZ 1.11546 5 2 H 1S 0.85915 6 3 H 1S 0.87131 7 4 C 1S 1.11047 8 1PX 1.00388 9 1PY 1.02298 10 1PZ 1.01883 11 5 H 1S 0.86557 12 6 C 1S 1.11047 13 1PX 1.00389 14 1PY 1.02297 15 1PZ 1.01883 16 7 C 1S 1.08169 17 1PX 1.07143 18 1PY 0.98622 19 1PZ 1.11546 20 8 H 1S 0.87131 21 9 H 1S 0.86557 22 10 H 1S 0.85915 23 11 C 1S 1.08719 24 1PX 0.99637 25 1PY 1.03164 26 1PZ 1.12819 27 12 H 1S 0.87780 28 13 H 1S 0.87182 29 14 C 1S 1.08719 30 1PX 0.99637 31 1PY 1.03164 32 1PZ 1.12819 33 15 H 1S 0.87183 34 16 H 1S 0.87780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859153 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871310 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156158 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156158 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871310 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865572 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859152 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243392 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877796 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871825 0.000000 0.000000 0.000000 14 C 0.000000 4.243392 0.000000 0.000000 15 H 0.000000 0.000000 0.871825 0.000000 16 H 0.000000 0.000000 0.000000 0.877796 Mulliken charges: 1 1 C -0.254794 2 H 0.140847 3 H 0.128690 4 C -0.156158 5 H 0.134428 6 C -0.156158 7 C -0.254794 8 H 0.128690 9 H 0.134428 10 H 0.140848 11 C -0.243392 12 H 0.122204 13 H 0.128175 14 C -0.243392 15 H 0.128175 16 H 0.122204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014743 4 C -0.021730 6 C -0.021730 7 C 0.014744 11 C 0.006987 14 C 0.006986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656816139D+02 E-N=-2.509985960290D+02 KE=-2.116451060817D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074398 -1.101740 2 O -0.947616 -0.976041 3 O -0.945308 -0.963977 4 O -0.796647 -0.808149 5 O -0.758706 -0.774672 6 O -0.624898 -0.660291 7 O -0.616116 -0.612697 8 O -0.592618 -0.598276 9 O -0.513315 -0.470839 10 O -0.499024 -0.526552 11 O -0.495648 -0.489370 12 O -0.471690 -0.475182 13 O -0.469722 -0.482289 14 O -0.420035 -0.428991 15 O -0.416567 -0.418345 16 O -0.395617 -0.424624 17 O -0.347982 -0.370220 18 V 0.054553 -0.251925 19 V 0.147603 -0.186538 20 V 0.156825 -0.183983 21 V 0.170526 -0.193606 22 V 0.171476 -0.167400 23 V 0.186963 -0.185632 24 V 0.201820 -0.242794 25 V 0.211610 -0.222570 26 V 0.213827 -0.234879 27 V 0.229082 -0.222715 28 V 0.232403 -0.227688 29 V 0.232736 -0.215901 30 V 0.238326 -0.227061 31 V 0.240660 -0.175085 32 V 0.240770 -0.235250 33 V 0.242219 -0.233325 34 V 0.247343 -0.211120 Total kinetic energy from orbitals=-2.116451060817D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C6H10|LLT15|17-Oct-2017|0 ||# opt pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ||Title Card Required||0,1|C,0.6818338879,0.0835126432,-0.0090100663|H ,0.5954010729,0.0926358684,1.0984635354|H,0.6697225,1.1433991785,-0.32 46706032|C,-0.4903738552,-0.6618670615,-0.5758968457|H,-1.3074755084,- 0.0661775553,-0.9673362|C,-0.4908343472,-1.9995225194,-0.5759056239|C, 0.6808633738,-2.7457145256,-0.0090328851|H,0.6680201026,-3.8055901764, -0.3247006535|H,-1.3083457084,-2.5946446069,-0.9673523852|H,0.59443616 16,-2.7547853654,1.098441512|C,2.0196305515,-2.1019378126,-0.415173387 9|H,2.8155094528,-2.473992346,0.2562630334|H,2.2871703485,-2.456822135 5,-1.4297150259|C,2.0201654621,-0.5611785303,-0.4151379383|H,2.2879852 794,-0.2064342757,-1.4296546479|H,2.816281026,-0.1897076994,0.25634118 21||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=1.670e-009|R MSF=3.093e-005|Dipole=0.1779321,-0.0000595,0.0979114|PG=C01 [X(C6H10)] ||@ TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE 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 Tue Oct 17 11:36:42 2017.