Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8792. 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 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 1\Product_opt_1_eclipsed. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25859 0.66901 -0.25687 H -2.06861 1.26655 -0.65964 C -1.25868 -0.66883 -0.25688 C -0.09013 1.40849 0.32671 H -0.1034 2.47449 0.03166 C -0.09032 -1.40849 0.32669 H -0.17692 1.39546 1.43448 H -0.17713 -1.39547 1.43446 H -0.10374 -2.47447 0.03161 H -2.06879 -1.26626 -0.65967 C 1.24777 0.77037 -0.09243 C 1.24767 -0.77054 -0.09241 H 2.04886 -1.14353 0.57201 H 1.50459 -1.12672 -1.10929 H 2.04903 1.14328 0.57193 H 1.50468 1.12648 -1.10934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0842 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3378 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5009 calculate D2E/DX2 analytically ! ! R4 R(3,6) 1.5009 calculate D2E/DX2 analytically ! ! R5 R(3,10) 1.0842 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.1061 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.1112 calculate D2E/DX2 analytically ! ! R8 R(4,11) 1.5404 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.1112 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.1062 calculate D2E/DX2 analytically ! ! R11 R(6,12) 1.5404 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.5409 calculate D2E/DX2 analytically ! ! R13 R(11,15) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.1077 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1077 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.4424 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.036 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.5215 calculate D2E/DX2 analytically ! ! A4 A(1,3,6) 119.5216 calculate D2E/DX2 analytically ! ! A5 A(1,3,10) 123.4424 calculate D2E/DX2 analytically ! ! A6 A(6,3,10) 117.0359 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 111.2078 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 108.7246 calculate D2E/DX2 analytically ! ! A9 A(1,4,11) 111.4851 calculate D2E/DX2 analytically ! ! A10 A(5,4,7) 106.0379 calculate D2E/DX2 analytically ! ! A11 A(5,4,11) 109.6982 calculate D2E/DX2 analytically ! ! A12 A(7,4,11) 109.5252 calculate D2E/DX2 analytically ! ! A13 A(3,6,8) 108.7244 calculate D2E/DX2 analytically ! ! A14 A(3,6,9) 111.2076 calculate D2E/DX2 analytically ! ! A15 A(3,6,12) 111.4858 calculate D2E/DX2 analytically ! ! A16 A(8,6,9) 106.0378 calculate D2E/DX2 analytically ! ! A17 A(8,6,12) 109.5251 calculate D2E/DX2 analytically ! ! A18 A(9,6,12) 109.6981 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 114.469 calculate D2E/DX2 analytically ! ! A20 A(4,11,15) 109.0388 calculate D2E/DX2 analytically ! ! A21 A(4,11,16) 108.5461 calculate D2E/DX2 analytically ! ! A22 A(12,11,15) 109.7132 calculate D2E/DX2 analytically ! ! A23 A(12,11,16) 108.7554 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 105.9694 calculate D2E/DX2 analytically ! ! A25 A(6,12,11) 114.4692 calculate D2E/DX2 analytically ! ! A26 A(6,12,13) 109.0386 calculate D2E/DX2 analytically ! ! A27 A(6,12,14) 108.5462 calculate D2E/DX2 analytically ! ! A28 A(11,12,13) 109.7132 calculate D2E/DX2 analytically ! ! A29 A(11,12,14) 108.7553 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.9693 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,6) -179.8968 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,10) 0.0001 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,6) 0.0003 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,10) 179.8972 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) -14.585 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) 101.802 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,11) -137.3561 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,5) 165.5114 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,7) -78.1016 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,11) 42.7403 calculate D2E/DX2 analytically ! ! D11 D(1,3,6,8) 78.1025 calculate D2E/DX2 analytically ! ! D12 D(1,3,6,9) -165.5108 calculate D2E/DX2 analytically ! ! D13 D(1,3,6,12) -42.7395 calculate D2E/DX2 analytically ! ! D14 D(10,3,6,8) -101.8009 calculate D2E/DX2 analytically ! ! D15 D(10,3,6,9) 14.5858 calculate D2E/DX2 analytically ! ! D16 D(10,3,6,12) 137.3571 calculate D2E/DX2 analytically ! ! D17 D(1,4,11,12) -40.4558 calculate D2E/DX2 analytically ! ! D18 D(1,4,11,15) -163.7599 calculate D2E/DX2 analytically ! ! D19 D(1,4,11,16) 81.2312 calculate D2E/DX2 analytically ! ! D20 D(5,4,11,12) -164.0873 calculate D2E/DX2 analytically ! ! D21 D(5,4,11,15) 72.6086 calculate D2E/DX2 analytically ! ! D22 D(5,4,11,16) -42.4003 calculate D2E/DX2 analytically ! ! D23 D(7,4,11,12) 79.9168 calculate D2E/DX2 analytically ! ! D24 D(7,4,11,15) -43.3873 calculate D2E/DX2 analytically ! ! D25 D(7,4,11,16) -158.3962 calculate D2E/DX2 analytically ! ! D26 D(3,6,12,11) 40.4517 calculate D2E/DX2 analytically ! ! D27 D(3,6,12,13) 163.7558 calculate D2E/DX2 analytically ! ! D28 D(3,6,12,14) -81.2354 calculate D2E/DX2 analytically ! ! D29 D(8,6,12,11) -79.9209 calculate D2E/DX2 analytically ! ! D30 D(8,6,12,13) 43.3832 calculate D2E/DX2 analytically ! ! D31 D(8,6,12,14) 158.392 calculate D2E/DX2 analytically ! ! D32 D(9,6,12,11) 164.0834 calculate D2E/DX2 analytically ! ! D33 D(9,6,12,13) -72.6125 calculate D2E/DX2 analytically ! ! D34 D(9,6,12,14) 42.3963 calculate D2E/DX2 analytically ! ! D35 D(4,11,12,6) 0.0028 calculate D2E/DX2 analytically ! ! D36 D(4,11,12,13) -122.9376 calculate D2E/DX2 analytically ! ! D37 D(4,11,12,14) 121.5753 calculate D2E/DX2 analytically ! ! D38 D(15,11,12,6) 122.9434 calculate D2E/DX2 analytically ! ! D39 D(15,11,12,13) 0.0029 calculate D2E/DX2 analytically ! ! D40 D(15,11,12,14) -115.4842 calculate D2E/DX2 analytically ! ! D41 D(16,11,12,6) -121.5695 calculate D2E/DX2 analytically ! ! D42 D(16,11,12,13) 115.49 calculate D2E/DX2 analytically ! ! D43 D(16,11,12,14) 0.003 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258590 0.669007 -0.256872 2 1 0 -2.068615 1.266549 -0.659644 3 6 0 -1.258680 -0.668830 -0.256884 4 6 0 -0.090127 1.408494 0.326707 5 1 0 -0.103404 2.474485 0.031657 6 6 0 -0.090321 -1.408487 0.326688 7 1 0 -0.176917 1.395455 1.434482 8 1 0 -0.177129 -1.395468 1.434462 9 1 0 -0.103738 -2.474469 0.031608 10 1 0 -2.068785 -1.266255 -0.659668 11 6 0 1.247765 0.770369 -0.092433 12 6 0 1.247669 -0.770537 -0.092407 13 1 0 2.048857 -1.143527 0.572010 14 1 0 1.504590 -1.126715 -1.109290 15 1 0 2.049033 1.143282 0.571931 16 1 0 1.504677 1.126482 -1.109341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084169 0.000000 3 C 1.337837 2.136329 0.000000 4 C 1.500903 2.215277 2.453848 0.000000 5 H 2.162742 2.408124 3.361301 1.106150 0.000000 6 C 2.453849 3.470204 1.500904 2.816981 3.894186 7 H 2.135046 2.824978 2.879618 1.111246 1.771335 8 H 2.879622 3.879347 2.135043 3.016106 4.117018 9 H 3.361301 4.281797 2.162742 3.894184 4.948954 10 H 2.136329 2.532804 1.084169 3.470202 4.281797 11 C 2.513788 3.400926 2.894927 1.540402 2.178318 12 C 2.894939 3.933093 2.513798 2.591048 3.517237 13 H 3.861545 4.927374 3.442703 3.338898 4.244316 14 H 3.403880 4.324082 2.927783 3.321520 4.105612 15 H 3.442705 4.299651 3.861560 2.169442 2.587853 16 H 2.927735 3.604201 3.403817 2.164524 2.388496 6 7 8 9 10 6 C 0.000000 7 H 3.016090 0.000000 8 H 1.111246 2.790923 0.000000 9 H 1.106151 4.117004 1.771335 0.000000 10 H 2.215276 3.879346 2.824967 2.408122 0.000000 11 C 2.591052 2.179890 3.008751 3.517232 3.933077 12 C 1.540402 3.008713 2.179889 2.178317 3.400939 13 H 2.169440 3.484876 2.400481 2.587877 4.299659 14 H 2.164525 3.957219 3.061222 2.388474 3.604253 15 H 3.338938 2.400508 3.484969 4.244349 4.927386 16 H 3.321485 3.061232 3.957226 4.105559 4.324006 11 12 13 14 15 11 C 0.000000 12 C 1.540906 0.000000 13 H 2.178585 1.105655 0.000000 14 H 2.167691 1.107665 1.767280 0.000000 15 H 1.105655 2.178585 2.286809 2.876771 0.000000 16 H 1.107665 2.167692 2.876806 2.253197 1.767281 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668993 1.299453 -0.174789 2 1 0 1.266525 2.134979 -0.521592 3 6 0 -0.668844 1.299526 -0.174798 4 6 0 1.408494 0.094048 0.328053 5 1 0 2.474485 0.127355 0.034590 6 6 0 -1.408487 0.094208 0.328040 7 1 0 1.395452 0.105371 1.439165 8 1 0 -1.395471 0.105549 1.439152 9 1 0 -2.474469 0.127629 0.034550 10 1 0 -1.266279 2.135118 -0.521612 11 6 0 0.770387 -1.212282 -0.181022 12 6 0 -0.770519 -1.212207 -0.180993 13 1 0 -1.143500 -2.056692 0.427451 14 1 0 -1.126692 -1.399448 -1.212984 15 1 0 1.143309 -2.056833 0.427367 16 1 0 1.126505 -1.399503 -1.213034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174282 4.6014102 2.5921881 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.264213347958 2.455609595248 -0.330303169479 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 2.393385916038 4.034526176227 -0.985666234432 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 C3 Shell 3 SP 6 bf 6 - 9 -1.263932194407 2.455748832744 -0.330321225184 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 10 - 13 2.661667450074 0.177725751291 0.619931128750 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 14 - 14 4.676099236698 0.240666300564 0.065366166540 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 15 - 18 -2.661655165650 0.178026600906 0.619905503682 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 19 - 19 2.637021237412 0.199122229784 2.719628337129 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.637058895178 0.199457767267 2.719603273915 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 -4.676068474676 0.241183980214 0.065290821618 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 -2.392919995867 4.034789213425 -0.985702883646 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 1.455819852435 -2.290880758080 -0.342081237111 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 C12 Shell 12 SP 6 bf 27 - 30 -1.456070486259 -2.290739942525 -0.342027939344 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -2.160902423997 -3.886584325979 0.807765745263 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.129139494556 -2.644573439706 -2.292207092735 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.160540308403 -3.886851331930 0.807606147365 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 2.128785760815 -2.644677047375 -2.292302648900 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 146.5308872603 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) = -0.175964513539E-02 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.61D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.06D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.88D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.24D-06 Max=4.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.05D-07 Max=3.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.19D-07 Max=7.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.56D-08 Max=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.10D-09 Max=9.49D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07509 -0.94665 -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 -0.94665 -0.94485 -0.79657 -0.75800 1 1 C 1S 0.35199 -0.19887 0.43289 -0.20301 -0.28106 2 1PX -0.07260 -0.15548 -0.13536 0.20201 -0.20581 3 1PY -0.09550 0.07840 0.05045 -0.16580 -0.01377 4 1PZ 0.03056 -0.03012 0.00068 0.09870 -0.01286 5 2 H 1S 0.10902 -0.10031 0.18291 -0.11904 -0.20160 6 3 C 1S 0.35198 0.19884 0.43291 -0.20302 0.28105 7 1PX 0.07259 -0.15550 0.13536 -0.20202 -0.20581 8 1PY -0.09551 -0.07839 0.05043 -0.16578 0.01378 9 1PZ 0.03056 0.03012 0.00068 0.09870 0.01286 10 4 C 1S 0.35652 -0.46408 0.01506 0.36624 -0.07449 11 1PX -0.09304 -0.02256 -0.02417 0.11227 -0.00752 12 1PY -0.00565 0.00901 0.18613 0.01382 -0.27832 13 1PZ -0.03847 0.02572 -0.00132 0.08652 -0.01346 14 5 H 1S 0.12727 -0.22556 -0.00186 0.21341 -0.04059 15 6 C 1S 0.35652 0.46408 0.01509 0.36624 0.07449 16 1PX 0.09304 -0.02256 0.02419 -0.11227 -0.00749 17 1PY -0.00566 -0.00902 0.18613 0.01383 0.27832 18 1PZ -0.03847 -0.02572 -0.00132 0.08651 0.01345 19 7 H 1S 0.14702 -0.19283 0.00659 0.21387 -0.04129 20 8 H 1S 0.14702 0.19283 0.00660 0.21387 0.04129 21 9 H 1S 0.12727 0.22556 -0.00184 0.21340 0.04060 22 10 H 1S 0.10901 0.10030 0.18291 -0.11904 0.20160 23 11 C 1S 0.35589 -0.24436 -0.38426 -0.19743 0.34967 24 1PX -0.04895 -0.14712 0.07147 0.14403 0.18691 25 1PY 0.07721 -0.07740 0.06884 0.15891 -0.06354 26 1PZ 0.02088 -0.02815 0.00594 0.09468 -0.00594 27 12 C 1S 0.35589 0.24439 -0.38425 -0.19743 -0.34967 28 1PX 0.04896 -0.14711 -0.07147 -0.14401 0.18691 29 1PY 0.07720 0.07741 0.06886 0.15893 0.06352 30 1PZ 0.02088 0.02815 0.00594 0.09468 0.00593 31 13 H 1S 0.13508 0.11458 -0.18902 -0.10170 -0.22194 32 14 H 1S 0.14180 0.11491 -0.17177 -0.12883 -0.20129 33 15 H 1S 0.13508 -0.11457 -0.18903 -0.10170 0.22194 34 16 H 1S 0.14180 -0.11490 -0.17177 -0.12883 0.20129 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 0.26397 0.02290 0.01220 0.01787 0.08352 2 1PX 0.17596 0.23258 -0.07870 0.26568 0.03441 3 1PY 0.11791 0.29150 0.19510 -0.08151 0.07732 4 1PZ -0.08050 -0.14145 0.06995 0.22657 0.04246 5 2 H 1S 0.27116 0.27259 0.06117 0.02150 0.09588 6 3 C 1S -0.26397 0.02292 0.01218 0.01786 -0.08352 7 1PX 0.17593 -0.23256 0.07873 -0.26569 0.03447 8 1PY -0.11793 0.29154 0.19508 -0.08149 -0.07731 9 1PZ 0.08049 -0.14146 0.06996 0.22656 -0.04245 10 4 C 1S -0.21328 0.02541 -0.02005 -0.01693 -0.03641 11 1PX -0.12519 0.33807 0.00855 -0.03479 -0.26052 12 1PY 0.06628 0.00907 -0.06239 0.39796 0.00484 13 1PZ -0.22726 -0.05944 0.30899 0.15239 0.36965 14 5 H 1S -0.13820 0.24064 -0.06027 -0.05354 -0.28274 15 6 C 1S 0.21329 0.02539 -0.02003 -0.01692 0.03641 16 1PX -0.12522 -0.33806 -0.00857 0.03482 -0.26053 17 1PY -0.06625 0.00911 -0.06238 0.39796 -0.00485 18 1PZ 0.22723 -0.05946 0.30902 0.15236 -0.36964 19 7 H 1S -0.24196 -0.02755 0.20131 0.10679 0.25116 20 8 H 1S 0.24194 -0.02756 0.20134 0.10677 -0.25114 21 9 H 1S 0.13822 0.24063 -0.06026 -0.05352 0.28275 22 10 H 1S -0.27115 0.27260 0.06114 0.02149 -0.09590 23 11 C 1S 0.18362 -0.00146 0.00456 -0.00972 0.05822 24 1PX 0.07755 0.17097 -0.01443 -0.27379 0.00030 25 1PY -0.10739 -0.16661 -0.21301 -0.24843 -0.14079 26 1PZ -0.11303 -0.10012 0.38116 -0.17368 0.22271 27 12 C 1S -0.18363 -0.00144 0.00454 -0.00972 -0.05822 28 1PX 0.07754 -0.17099 0.01443 0.27376 0.00027 29 1PY 0.10740 -0.16660 -0.21299 -0.24845 0.14078 30 1PZ 0.11298 -0.10013 0.38118 -0.17369 -0.22272 31 13 H 1S -0.11645 0.08697 0.25446 -0.00346 -0.20463 32 14 H 1S -0.18170 0.11953 -0.21752 0.07971 0.10630 33 15 H 1S 0.11643 0.08698 0.25446 -0.00344 0.20463 34 16 H 1S 0.18172 0.11951 -0.21750 0.07970 -0.10629 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 -0.02798 -0.03610 -0.06305 0.01217 0.01181 2 1PX 0.35795 0.00419 -0.10381 0.00129 0.26174 3 1PY 0.10457 0.27712 0.28730 0.15089 0.01771 4 1PZ -0.14853 -0.08756 0.04391 -0.12892 0.08658 5 2 H 1S 0.23252 0.17442 0.07758 0.14592 0.12192 6 3 C 1S -0.02799 0.03610 -0.06305 -0.01218 0.01181 7 1PX -0.35793 0.00417 0.10384 0.00133 -0.26174 8 1PY 0.10460 -0.27710 0.28731 -0.15088 0.01769 9 1PZ -0.14854 0.08756 0.04391 0.12890 0.08660 10 4 C 1S 0.01268 -0.09695 0.00566 0.02406 -0.00267 11 1PX -0.13287 0.43090 0.00007 -0.02606 -0.32988 12 1PY -0.04910 -0.00699 -0.17646 -0.34542 -0.03093 13 1PZ -0.10388 0.13770 0.31438 -0.17515 0.03605 14 5 H 1S -0.06906 0.24446 -0.06383 0.02180 -0.27852 15 6 C 1S 0.01269 0.09695 0.00566 -0.02406 -0.00267 16 1PX 0.13283 0.43090 -0.00010 -0.02609 0.32987 17 1PY -0.04912 0.00692 -0.17647 0.34542 -0.03089 18 1PZ -0.10391 -0.13768 0.31439 0.17514 0.03608 19 7 H 1S -0.07007 0.04985 0.24697 -0.13215 0.03612 20 8 H 1S -0.07010 -0.04985 0.24698 0.13214 0.03614 21 9 H 1S -0.06903 -0.24445 -0.06384 -0.02174 -0.27853 22 10 H 1S 0.23251 -0.17442 0.07760 -0.14595 0.12188 23 11 C 1S 0.07520 -0.04092 0.02755 0.00121 -0.01904 24 1PX -0.31135 0.00534 -0.10382 0.02759 0.44085 25 1PY 0.23684 -0.27613 0.20652 0.24218 0.03275 26 1PZ 0.18955 0.04918 -0.25173 0.35141 -0.02832 27 12 C 1S 0.07519 0.04093 0.02755 -0.00120 -0.01904 28 1PX 0.31138 0.00538 0.10383 0.02766 -0.44084 29 1PY 0.23682 0.27614 0.20650 -0.24219 0.03275 30 1PZ 0.18952 -0.04919 -0.25172 -0.35141 -0.02839 31 13 H 1S -0.09815 -0.16357 -0.24597 -0.01477 0.08074 32 14 H 1S -0.19772 0.01869 0.14702 0.29471 0.12502 33 15 H 1S -0.09814 0.16356 -0.24598 0.01473 0.08076 34 16 H 1S -0.19772 -0.01869 0.14704 -0.29473 0.12494 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 -0.01727 0.00423 0.00510 -0.08127 0.04959 2 1PX -0.02393 -0.01088 0.00172 -0.07919 0.13148 3 1PY 0.25932 0.23581 0.25879 0.19533 -0.09194 4 1PZ -0.08869 0.59123 0.63790 -0.10974 -0.01979 5 2 H 1S 0.18564 -0.01111 -0.00557 -0.12867 -0.07293 6 3 C 1S 0.01727 0.00423 -0.00510 -0.08127 -0.04960 7 1PX -0.02395 0.01089 0.00170 0.07922 0.13150 8 1PY -0.25932 0.23581 -0.25879 0.19532 0.09194 9 1PZ 0.08869 0.59123 -0.63790 -0.10974 0.01979 10 4 C 1S -0.01472 -0.00828 -0.01486 -0.06264 -0.08390 11 1PX -0.01102 0.04304 0.01608 0.05710 0.18854 12 1PY -0.24085 -0.04611 0.01449 0.48054 0.05452 13 1PZ 0.20941 -0.17941 -0.00339 0.04654 0.08354 14 5 H 1S -0.07097 0.07936 0.03231 -0.01479 -0.15956 15 6 C 1S 0.01472 -0.00828 0.01486 -0.06264 0.08392 16 1PX -0.01100 -0.04305 0.01608 -0.05704 0.18856 17 1PY 0.24086 -0.04611 -0.01449 0.48054 -0.05456 18 1PZ -0.20941 -0.17941 0.00339 0.04653 -0.08356 19 7 H 1S 0.16844 -0.18278 -0.11109 -0.00160 -0.01131 20 8 H 1S -0.16844 -0.18278 0.11109 -0.00160 0.01132 21 9 H 1S 0.07098 0.07936 -0.03231 -0.01478 0.15956 22 10 H 1S -0.18564 -0.01111 0.00557 -0.12867 0.07294 23 11 C 1S 0.01008 0.05134 0.03904 0.11936 -0.14095 24 1PX 0.01307 0.00445 0.05155 0.10593 0.59319 25 1PY 0.24173 0.10350 0.07972 0.34554 0.08485 26 1PZ -0.27581 0.05969 0.03144 0.12555 0.03211 27 12 C 1S -0.01008 0.05134 -0.03904 0.11937 0.14094 28 1PX 0.01305 -0.00443 0.05154 -0.10587 0.59319 29 1PY -0.24173 0.10350 -0.07972 0.34556 -0.08494 30 1PZ 0.27581 0.05969 -0.03143 0.12554 -0.03214 31 13 H 1S 0.28393 -0.01325 0.01971 0.11472 0.06945 32 14 H 1S -0.19634 -0.03913 0.00748 0.07807 0.05610 33 15 H 1S -0.28392 -0.01325 -0.01971 0.11473 -0.06946 34 16 H 1S 0.19635 -0.03913 -0.00748 0.07806 -0.05610 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 -0.16967 -0.15897 0.07285 -0.05302 -0.12198 2 1PX -0.12787 -0.20816 0.28874 -0.03412 0.18693 3 1PY 0.31288 0.19991 -0.14509 0.05186 0.10200 4 1PZ -0.09865 -0.14310 -0.00431 -0.03704 0.03254 5 2 H 1S -0.08684 0.05797 -0.13655 0.00811 -0.06936 6 3 C 1S -0.16967 0.15896 -0.07286 -0.05301 0.12198 7 1PX 0.12790 -0.20817 0.28876 0.03413 0.18692 8 1PY 0.31287 -0.19987 0.14507 0.05185 -0.10203 9 1PZ -0.09866 0.14309 0.00431 -0.03704 -0.03253 10 4 C 1S 0.24758 -0.01283 -0.17483 0.05656 0.03179 11 1PX -0.30825 -0.02589 0.25116 -0.20280 0.21228 12 1PY 0.08602 0.47947 0.00649 0.04247 0.00850 13 1PZ -0.28480 -0.00476 0.23116 0.11880 -0.31576 14 5 H 1S 0.03448 0.02422 -0.03968 0.19701 -0.32335 15 6 C 1S 0.24758 0.01284 0.17484 0.05656 -0.03181 16 1PX 0.30826 -0.02592 0.25117 0.20281 0.21229 17 1PY 0.08601 -0.47947 -0.00651 0.04246 -0.00852 18 1PZ -0.28479 0.00476 -0.23115 0.11884 0.31578 19 7 H 1S 0.12173 0.01636 -0.11461 -0.18851 0.31350 20 8 H 1S 0.12173 -0.01636 0.11461 -0.18854 -0.31351 21 9 H 1S 0.03447 -0.02421 0.03968 0.19704 0.32338 22 10 H 1S -0.08684 -0.05797 0.13655 0.00811 0.06938 23 11 C 1S -0.09760 0.15065 0.24573 -0.02958 0.03741 24 1PX -0.05637 0.05693 -0.23906 -0.00057 -0.11062 25 1PY -0.18541 0.30870 0.24136 -0.16660 0.06253 26 1PZ -0.13823 0.10295 0.15654 0.33515 -0.15754 27 12 C 1S -0.09760 -0.15065 -0.24573 -0.02957 -0.03741 28 1PX 0.05631 0.05690 -0.23909 0.00057 -0.11061 29 1PY -0.18540 -0.30872 -0.24136 -0.16658 -0.06248 30 1PZ -0.13822 -0.10294 -0.15650 0.33519 0.15749 31 13 H 1S 0.04915 -0.06400 0.02717 -0.31430 -0.14991 32 14 H 1S -0.10131 -0.00830 -0.09346 0.34286 0.14266 33 15 H 1S 0.04915 0.06400 -0.02719 -0.31428 0.14997 34 16 H 1S -0.10131 0.00830 0.09348 0.34284 -0.14270 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 -0.13007 0.38975 -0.15825 0.21282 -0.24549 2 1PX -0.08612 -0.19909 -0.12313 -0.08883 -0.22413 3 1PY -0.09149 0.01208 -0.14823 0.15660 -0.10222 4 1PZ 0.02088 -0.00726 0.08409 -0.03710 0.03616 5 2 H 1S 0.21976 -0.20577 0.29108 -0.22967 0.35479 6 3 C 1S -0.13009 -0.38975 -0.15757 -0.21332 -0.24549 7 1PX 0.08608 -0.19909 0.12340 -0.08845 0.22413 8 1PY -0.09149 -0.01206 -0.14776 -0.15705 -0.10224 9 1PZ 0.02089 0.00726 0.08398 0.03736 0.03616 10 4 C 1S -0.05710 -0.22873 -0.21855 -0.09391 0.27056 11 1PX -0.25297 -0.01769 -0.00835 0.02226 0.15083 12 1PY 0.01022 -0.05796 0.02020 0.02155 0.12322 13 1PZ 0.23514 0.01855 -0.26758 -0.19990 0.02813 14 5 H 1S 0.34495 0.17960 0.06451 -0.00763 -0.28317 15 6 C 1S -0.05709 0.22872 -0.21886 0.09323 0.27057 16 1PX 0.25294 -0.01769 0.00828 0.02229 -0.15082 17 1PY 0.01020 0.05796 0.02026 -0.02147 0.12325 18 1PZ 0.23510 -0.01857 -0.26820 0.19908 0.02812 19 7 H 1S -0.21394 0.13311 0.35957 0.24172 -0.17845 20 8 H 1S -0.21390 -0.13308 0.36032 -0.24061 -0.17845 21 9 H 1S 0.34491 -0.17961 0.06449 0.00784 -0.28317 22 10 H 1S 0.21976 0.20577 0.29036 0.23059 0.35478 23 11 C 1S -0.08419 0.01208 -0.12715 0.06948 0.09007 24 1PX -0.02601 0.01170 -0.05900 0.00832 0.04060 25 1PY 0.12524 0.17682 0.07054 -0.15498 -0.06616 26 1PZ -0.17924 -0.21723 0.14059 0.30933 -0.00571 27 12 C 1S -0.08419 -0.01209 -0.12694 -0.06987 0.09008 28 1PX 0.02603 0.01170 0.05899 0.00850 -0.04061 29 1PY 0.12523 -0.17680 0.07007 0.15519 -0.06617 30 1PZ -0.17926 0.21724 0.14155 -0.30891 -0.00570 31 13 H 1S 0.26003 -0.21539 0.05998 0.31388 -0.09400 32 14 H 1S -0.08946 0.18572 0.21118 -0.19223 -0.07001 33 15 H 1S 0.26002 0.21539 0.06094 -0.31370 -0.09398 34 16 H 1S -0.08945 -0.18571 0.21058 0.19288 -0.07001 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24069 0.24218 0.24733 1 1 C 1S -0.03524 -0.16303 -0.00522 0.17669 2 1PX -0.02421 0.37558 -0.14600 -0.10912 3 1PY -0.04824 0.21633 -0.18643 0.23198 4 1PZ 0.00975 -0.09957 0.06559 -0.11822 5 2 H 1S 0.06398 -0.23277 0.20701 -0.23634 6 3 C 1S -0.03560 0.16295 0.00522 -0.17669 7 1PX 0.02338 0.37560 -0.14598 -0.10915 8 1PY -0.04776 -0.21647 0.18645 -0.23197 9 1PZ 0.00953 0.09960 -0.06560 0.11822 10 4 C 1S -0.21021 -0.06346 -0.07377 0.33549 11 1PX -0.08944 -0.25403 0.08792 0.10843 12 1PY 0.10160 0.03959 0.03942 0.02331 13 1PZ -0.02101 0.03650 0.00379 0.12547 14 5 H 1S 0.19362 0.24693 -0.01513 -0.23773 15 6 C 1S -0.21034 0.06301 0.07377 -0.33548 16 1PX 0.09000 -0.25384 0.08791 0.10842 17 1PY 0.10168 -0.03934 -0.03943 -0.02332 18 1PZ -0.02094 -0.03654 -0.00379 -0.12546 19 7 H 1S 0.14748 0.00548 0.05184 -0.29737 20 8 H 1S 0.14750 -0.00517 -0.05184 0.29736 21 9 H 1S 0.19416 -0.24651 0.01513 0.23773 22 10 H 1S 0.06347 0.23291 -0.20700 0.23634 23 11 C 1S 0.34799 0.12146 0.38311 0.08267 24 1PX 0.21222 0.07860 0.03539 -0.04095 25 1PY -0.11007 -0.08993 -0.14059 -0.10541 26 1PZ -0.04632 -0.10575 -0.09143 -0.10307 27 12 C 1S 0.34827 -0.12070 -0.38309 -0.08266 28 1PX -0.21240 0.07815 0.03540 -0.04094 29 1PY -0.11026 0.08968 0.14059 0.10541 30 1PZ -0.04653 0.10564 0.09142 0.10306 31 13 H 1S -0.30355 0.09950 0.29161 0.04702 32 14 H 1S -0.31120 0.19745 0.34337 0.12343 33 15 H 1S -0.30331 -0.10017 -0.29162 -0.04702 34 16 H 1S -0.31076 -0.19814 -0.34339 -0.12344 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11073 2 1PX 0.04378 1.00414 3 1PY 0.04572 0.03256 1.02252 4 1PZ -0.01478 -0.01173 -0.00476 1.01892 5 2 H 1S 0.57511 0.43873 0.61425 -0.25508 0.86539 6 3 C 1S 0.32295 -0.50968 -0.00714 0.00512 -0.01876 7 1PX 0.50968 -0.60706 0.00430 -0.00340 -0.02039 8 1PY -0.00719 -0.00421 0.25043 0.29567 0.00310 9 1PZ 0.00513 0.00341 0.29567 0.85290 -0.00432 10 4 C 1S 0.22970 0.20214 -0.35712 0.13743 -0.01874 11 1PX -0.24534 -0.11372 0.31718 -0.12772 0.01316 12 1PY 0.37763 0.31381 -0.41073 0.24025 -0.02413 13 1PZ -0.16993 -0.13759 0.25522 0.04706 0.01830 14 5 H 1S -0.00734 0.00175 0.00137 -0.01332 -0.01618 15 6 C 1S -0.00201 0.00741 0.00438 -0.01158 0.04481 16 1PX -0.01022 0.01807 -0.01302 -0.00666 0.04345 17 1PY -0.00051 0.02186 0.00441 -0.01847 0.06665 18 1PZ -0.00526 -0.00501 -0.02486 -0.05426 -0.02686 19 7 H 1S 0.00340 -0.00193 0.01687 0.03661 0.02999 20 8 H 1S 0.00043 -0.00419 -0.03871 -0.10022 0.00270 21 9 H 1S 0.03733 -0.04673 0.01202 0.03260 -0.01162 22 10 H 1S -0.01876 0.02039 0.00310 -0.00432 -0.01303 23 11 C 1S -0.00005 0.00292 0.00360 0.00257 0.02544 24 1PX 0.00188 0.00722 0.00860 -0.00273 0.01839 25 1PY -0.00615 -0.01057 0.00586 -0.02855 0.04450 26 1PZ 0.00747 0.00786 -0.00018 -0.00114 0.01638 27 12 C 1S -0.01993 0.00319 0.02906 0.03022 0.00823 28 1PX -0.01334 -0.01599 0.00779 -0.03483 0.00370 29 1PY -0.01369 0.01046 0.02999 0.06211 0.00447 30 1PZ -0.00574 0.00525 0.01223 0.02153 0.00280 31 13 H 1S 0.00628 -0.00194 -0.00872 -0.01452 0.00724 32 14 H 1S 0.00346 0.00109 -0.00617 -0.00600 0.00254 33 15 H 1S 0.03593 0.02675 -0.04298 0.02096 -0.00908 34 16 H 1S -0.00030 -0.00058 0.00462 0.00979 0.00335 6 7 8 9 10 6 3 C 1S 1.11073 7 1PX -0.04378 1.00414 8 1PY 0.04573 -0.03256 1.02253 9 1PZ -0.01478 0.01172 -0.00476 1.01892 10 4 C 1S -0.00201 -0.00741 0.00438 -0.01158 1.08200 11 1PX 0.01022 0.01807 0.01302 0.00666 0.04081 12 1PY -0.00052 -0.02187 0.00441 -0.01847 -0.00482 13 1PZ -0.00526 0.00501 -0.02486 -0.05426 0.02589 14 5 H 1S 0.03733 0.04673 0.01201 0.03260 0.51185 15 6 C 1S 0.22970 -0.20219 -0.35710 0.13742 -0.02973 16 1PX 0.24538 -0.11379 -0.31722 0.12774 -0.02089 17 1PY 0.37760 -0.31384 -0.41066 0.24023 0.00259 18 1PZ -0.16992 0.13762 0.25521 0.04707 0.01218 19 7 H 1S 0.00043 0.00418 -0.03871 -0.10022 0.50153 20 8 H 1S 0.00340 0.00193 0.01687 0.03661 0.00339 21 9 H 1S -0.00734 -0.00175 0.00137 -0.01332 0.01047 22 10 H 1S 0.57511 -0.43866 0.61430 -0.25509 0.04481 23 11 C 1S -0.01993 -0.00318 0.02906 0.03022 0.19896 24 1PX 0.01334 -0.01600 -0.00779 0.03484 0.15530 25 1PY -0.01369 -0.01045 0.02999 0.06211 0.38391 26 1PZ -0.00574 -0.00524 0.01223 0.02153 0.14556 27 12 C 1S -0.00005 -0.00292 0.00360 0.00257 -0.00075 28 1PX -0.00188 0.00722 -0.00860 0.00272 -0.00426 29 1PY -0.00615 0.01057 0.00586 -0.02855 -0.00698 30 1PZ 0.00747 -0.00786 -0.00018 -0.00114 -0.00344 31 13 H 1S 0.03593 -0.02675 -0.04298 0.02096 0.01891 32 14 H 1S -0.00030 0.00057 0.00461 0.00979 0.01973 33 15 H 1S 0.00628 0.00194 -0.00872 -0.01452 -0.00895 34 16 H 1S 0.00346 -0.00109 -0.00617 -0.00600 0.00084 11 12 13 14 15 11 1PX 1.07266 12 1PY 0.00395 0.98636 13 1PZ -0.04393 -0.00283 1.11386 14 5 H 1S 0.80247 0.02545 -0.25614 0.87140 15 6 C 1S 0.02089 0.00259 0.01218 0.01047 1.08200 16 1PX 0.00970 0.00000 0.01697 0.00518 -0.04082 17 1PY -0.00001 -0.05097 -0.00208 -0.00095 -0.00482 18 1PZ -0.01697 -0.00207 -0.01657 -0.00263 0.02589 19 7 H 1S -0.03800 -0.00026 0.84135 0.01864 0.00339 20 8 H 1S -0.00837 0.00108 0.00657 -0.00117 0.50153 21 9 H 1S -0.00518 -0.00095 -0.00263 0.00404 0.51185 22 10 H 1S -0.04344 0.06666 -0.02686 -0.01162 -0.01874 23 11 C 1S -0.20131 -0.36078 -0.14848 -0.01082 -0.00075 24 1PX -0.04822 -0.26417 -0.10494 0.00503 0.00426 25 1PY -0.30785 -0.51426 -0.23748 -0.01097 -0.00698 26 1PZ -0.11482 -0.23717 -0.02217 -0.00162 -0.00344 27 12 C 1S 0.01090 -0.00226 -0.00875 0.03561 0.19896 28 1PX 0.02250 0.02043 0.00420 0.05810 -0.15526 29 1PY -0.00537 0.00879 -0.00312 0.00783 0.38393 30 1PZ -0.00229 0.00407 -0.00148 0.00442 0.14554 31 13 H 1S -0.01631 -0.03105 -0.01277 -0.00558 -0.00896 32 14 H 1S -0.01573 -0.03117 -0.00833 -0.00588 0.00084 33 15 H 1S 0.00869 0.00118 0.00214 0.00779 0.01891 34 16 H 1S -0.00175 0.00527 0.00732 -0.01482 0.01973 16 17 18 19 20 16 1PX 1.07266 17 1PY -0.00396 0.98636 18 1PZ 0.04393 -0.00283 1.11387 19 7 H 1S 0.00837 0.00108 0.00657 0.85909 20 8 H 1S 0.03798 -0.00025 0.84135 0.02379 0.85909 21 9 H 1S -0.80246 0.02554 -0.25616 -0.00117 0.01864 22 10 H 1S -0.01316 -0.02413 0.01830 0.00270 0.02999 23 11 C 1S -0.01090 -0.00226 -0.00875 0.00264 -0.00687 24 1PX 0.02250 -0.02043 -0.00420 -0.00141 -0.00451 25 1PY 0.00536 0.00879 -0.00312 0.00153 -0.01096 26 1PZ 0.00229 0.00407 -0.00148 -0.00914 -0.00317 27 12 C 1S 0.20127 -0.36080 -0.14847 -0.00687 0.00264 28 1PX -0.04816 0.26412 0.10491 0.00451 0.00140 29 1PY 0.30781 -0.51434 -0.23748 -0.01096 0.00153 30 1PZ 0.11478 -0.23716 -0.02216 -0.00317 -0.00914 31 13 H 1S -0.00869 0.00118 0.00214 0.00453 -0.01735 32 14 H 1S 0.00175 0.00527 0.00732 0.00232 0.05939 33 15 H 1S 0.01631 -0.03105 -0.01277 -0.01735 0.00453 34 16 H 1S 0.01573 -0.03116 -0.00833 0.05939 0.00231 21 22 23 24 25 21 9 H 1S 0.87140 22 10 H 1S -0.01618 0.86539 23 11 C 1S 0.03561 0.00823 1.08738 24 1PX -0.05810 -0.00370 0.02020 0.99656 25 1PY 0.00783 0.00447 -0.03533 -0.02828 1.03209 26 1PZ 0.00443 0.00280 -0.01281 -0.01289 -0.03589 27 12 C 1S -0.01082 0.02544 0.20388 -0.44184 0.03343 28 1PX -0.00503 -0.01838 0.44184 -0.74235 0.02637 29 1PY -0.01097 0.04450 0.03339 -0.02629 0.09321 30 1PZ -0.00162 0.01637 0.01657 -0.01568 0.01135 31 13 H 1S 0.00779 -0.00908 -0.00777 0.00801 -0.00516 32 14 H 1S -0.01482 0.00335 -0.00655 0.00458 -0.00792 33 15 H 1S -0.00558 0.00725 0.50968 0.26800 -0.63226 34 16 H 1S -0.00588 0.00254 0.50559 0.25621 -0.11670 26 27 28 29 30 26 1PZ 1.12750 27 12 C 1S 0.01659 1.08738 28 1PX 0.01571 -0.02020 0.99657 29 1PY 0.01134 -0.03533 0.02828 1.03208 30 1PZ 0.06679 -0.01281 0.01289 -0.03589 1.12750 31 13 H 1S -0.00935 0.50968 -0.26804 -0.63221 0.49412 32 14 H 1S 0.00294 0.50559 -0.25625 -0.11672 -0.80028 33 15 H 1S 0.49408 -0.00777 -0.00801 -0.00516 -0.00935 34 16 H 1S -0.80030 -0.00655 -0.00458 -0.00792 0.00294 31 32 33 34 31 13 H 1S 0.87775 32 14 H 1S 0.01489 0.87163 33 15 H 1S -0.02384 0.03851 0.87775 34 16 H 1S 0.03851 -0.02357 0.01489 0.87163 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11073 2 1PX 0.00000 1.00414 3 1PY 0.00000 0.00000 1.02252 4 1PZ 0.00000 0.00000 0.00000 1.01892 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86539 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.11073 7 1PX 0.00000 1.00414 8 1PY 0.00000 0.00000 1.02253 9 1PZ 0.00000 0.00000 0.00000 1.01892 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.08200 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.07266 12 1PY 0.00000 0.98636 13 1PZ 0.00000 0.00000 1.11386 14 5 H 1S 0.00000 0.00000 0.00000 0.87140 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.08200 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.07266 17 1PY 0.00000 0.98636 18 1PZ 0.00000 0.00000 1.11387 19 7 H 1S 0.00000 0.00000 0.00000 0.85909 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85909 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.87140 22 10 H 1S 0.00000 0.86539 23 11 C 1S 0.00000 0.00000 1.08738 24 1PX 0.00000 0.00000 0.00000 0.99656 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.12750 27 12 C 1S 0.00000 1.08738 28 1PX 0.00000 0.00000 0.99657 29 1PY 0.00000 0.00000 0.00000 1.03208 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.12750 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.87775 32 14 H 1S 0.00000 0.87163 33 15 H 1S 0.00000 0.00000 0.87775 34 16 H 1S 0.00000 0.00000 0.00000 0.87163 Gross orbital populations: 1 1 1 C 1S 1.11073 2 1PX 1.00414 3 1PY 1.02252 4 1PZ 1.01892 5 2 H 1S 0.86539 6 3 C 1S 1.11073 7 1PX 1.00414 8 1PY 1.02253 9 1PZ 1.01892 10 4 C 1S 1.08200 11 1PX 1.07266 12 1PY 0.98636 13 1PZ 1.11386 14 5 H 1S 0.87140 15 6 C 1S 1.08200 16 1PX 1.07266 17 1PY 0.98636 18 1PZ 1.11387 19 7 H 1S 0.85909 20 8 H 1S 0.85909 21 9 H 1S 0.87140 22 10 H 1S 0.86539 23 11 C 1S 1.08738 24 1PX 0.99656 25 1PY 1.03209 26 1PZ 1.12750 27 12 C 1S 1.08738 28 1PX 0.99657 29 1PY 1.03208 30 1PZ 1.12750 31 13 H 1S 0.87775 32 14 H 1S 0.87163 33 15 H 1S 0.87775 34 16 H 1S 0.87163 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156309 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865392 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156309 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254887 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871403 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.254887 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.859088 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859088 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871403 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865392 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243538 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243538 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.877754 0.000000 0.000000 0.000000 14 H 0.000000 0.871629 0.000000 0.000000 15 H 0.000000 0.000000 0.877755 0.000000 16 H 0.000000 0.000000 0.000000 0.871628 Mulliken charges: 1 1 C -0.156309 2 H 0.134608 3 C -0.156309 4 C -0.254887 5 H 0.128597 6 C -0.254887 7 H 0.140912 8 H 0.140912 9 H 0.128597 10 H 0.134608 11 C -0.243538 12 C -0.243538 13 H 0.122246 14 H 0.128371 15 H 0.122245 16 H 0.128372 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021701 3 C -0.021701 4 C 0.014622 6 C 0.014622 11 C 0.007080 12 C 0.007079 APT charges: 1 1 C -0.156309 2 H 0.134608 3 C -0.156309 4 C -0.254887 5 H 0.128597 6 C -0.254887 7 H 0.140912 8 H 0.140912 9 H 0.128597 10 H 0.134608 11 C -0.243538 12 C -0.243538 13 H 0.122246 14 H 0.128371 15 H 0.122245 16 H 0.128372 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021701 3 C -0.021701 4 C 0.014622 6 C 0.014622 11 C 0.007080 12 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= 1.465308872603D+02 E-N=-2.511308661653D+02 KE=-2.116453112629D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075088 -1.102319 2 O -0.946654 -0.975137 3 O -0.944850 -0.963531 4 O -0.796566 -0.808407 5 O -0.757999 -0.774284 6 O -0.625959 -0.661276 7 O -0.616352 -0.613077 8 O -0.592565 -0.598003 9 O -0.512983 -0.471816 10 O -0.497597 -0.525332 11 O -0.495993 -0.488776 12 O -0.471815 -0.475544 13 O -0.469792 -0.482088 14 O -0.420440 -0.429126 15 O -0.416470 -0.418816 16 O -0.395576 -0.424550 17 O -0.348247 -0.370183 18 V 0.054431 -0.251980 19 V 0.147469 -0.186531 20 V 0.156868 -0.183715 21 V 0.170404 -0.193742 22 V 0.171293 -0.167643 23 V 0.186960 -0.185792 24 V 0.202051 -0.242542 25 V 0.211699 -0.222166 26 V 0.213573 -0.235152 27 V 0.229042 -0.223178 28 V 0.232566 -0.228068 29 V 0.232697 -0.216051 30 V 0.238189 -0.227291 31 V 0.240657 -0.235136 32 V 0.240685 -0.176962 33 V 0.242182 -0.231108 34 V 0.247332 -0.211739 Total kinetic energy from orbitals=-2.116453112629D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.015 -0.001 25.516 0.000 -2.241 20.717 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011242 0.000094261 0.000175695 2 1 0.000055329 -0.000036616 0.000072328 3 6 -0.000010822 -0.000094090 0.000175639 4 6 -0.000016389 0.000211035 -0.000190348 5 1 0.000001783 -0.000219680 -0.000015144 6 6 -0.000016697 -0.000211507 -0.000190462 7 1 0.000015855 0.000075232 -0.000233961 8 1 0.000015906 -0.000075249 -0.000233886 9 1 0.000001818 0.000220043 -0.000015026 10 1 0.000055201 0.000036481 0.000072314 11 6 -0.000001850 0.000068580 0.000116042 12 6 -0.000001968 -0.000068503 0.000115863 13 1 -0.000051803 0.000013303 -0.000004872 14 1 0.000008395 0.000016647 0.000080430 15 1 -0.000051920 -0.000013346 -0.000004981 16 1 0.000008405 -0.000016590 0.000080370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233961 RMS 0.000105610 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000235352 RMS 0.000076904 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00000 0.00290 0.00769 0.01583 0.01702 Eigenvalues --- 0.02811 0.03006 0.03095 0.03285 0.03355 Eigenvalues --- 0.03451 0.03818 0.04464 0.06496 0.06617 Eigenvalues --- 0.07135 0.07454 0.07577 0.08492 0.09190 Eigenvalues --- 0.10051 0.10367 0.10433 0.14251 0.15548 Eigenvalues --- 0.16640 0.24278 0.24740 0.25317 0.25328 Eigenvalues --- 0.25386 0.25404 0.26113 0.27111 0.27484 Eigenvalues --- 0.27911 0.33153 0.34431 0.35856 0.37303 Eigenvalues --- 0.43441 0.71341 RFO step: Lambda=-3.90864106D-05 EMin= 2.36225401D-06 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01381865 RMS(Int)= 0.00009377 Iteration 2 RMS(Cart)= 0.00011891 RMS(Int)= 0.00002414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04878 -0.00009 0.00000 0.00034 0.00034 2.04912 R2 2.52815 0.00009 0.00000 -0.00040 -0.00040 2.52774 R3 2.83630 -0.00012 0.00000 -0.00108 -0.00109 2.83521 R4 2.83630 -0.00012 0.00000 -0.00109 -0.00109 2.83521 R5 2.04878 -0.00009 0.00000 0.00034 0.00034 2.04912 R6 2.09032 -0.00021 0.00000 -0.00016 -0.00016 2.09016 R7 2.09995 -0.00024 0.00000 -0.00065 -0.00065 2.09930 R8 2.91094 -0.00008 0.00000 -0.00081 -0.00081 2.91013 R9 2.09995 -0.00024 0.00000 -0.00065 -0.00065 2.09931 R10 2.09032 -0.00021 0.00000 -0.00016 -0.00016 2.09016 R11 2.91094 -0.00008 0.00000 -0.00080 -0.00080 2.91013 R12 2.91189 0.00008 0.00000 -0.00037 -0.00037 2.91152 R13 2.08939 -0.00005 0.00000 0.00020 0.00020 2.08959 R14 2.09318 -0.00008 0.00000 -0.00003 -0.00003 2.09315 R15 2.08939 -0.00004 0.00000 0.00020 0.00020 2.08959 R16 2.09318 -0.00008 0.00000 -0.00003 -0.00003 2.09315 A1 2.15448 0.00000 0.00000 -0.00220 -0.00216 2.15232 A2 2.04266 -0.00003 0.00000 -0.00243 -0.00239 2.04027 A3 2.08604 0.00003 0.00000 0.00463 0.00455 2.09059 A4 2.08605 0.00003 0.00000 0.00463 0.00456 2.09060 A5 2.15448 0.00000 0.00000 -0.00220 -0.00216 2.15231 A6 2.04266 -0.00003 0.00000 -0.00244 -0.00240 2.04026 A7 1.94094 0.00001 0.00000 -0.00209 -0.00206 1.93888 A8 1.89760 -0.00006 0.00000 -0.00121 -0.00120 1.89641 A9 1.94578 0.00007 0.00000 0.00521 0.00514 1.95092 A10 1.85071 0.00001 0.00000 -0.00036 -0.00038 1.85033 A11 1.91459 0.00002 0.00000 -0.00174 -0.00171 1.91289 A12 1.91157 -0.00006 0.00000 -0.00009 -0.00008 1.91149 A13 1.89760 -0.00006 0.00000 -0.00122 -0.00120 1.89639 A14 1.94094 0.00001 0.00000 -0.00209 -0.00206 1.93888 A15 1.94579 0.00007 0.00000 0.00523 0.00516 1.95096 A16 1.85071 0.00001 0.00000 -0.00037 -0.00038 1.85033 A17 1.91157 -0.00006 0.00000 -0.00009 -0.00009 1.91149 A18 1.91459 0.00002 0.00000 -0.00174 -0.00171 1.91288 A19 1.99786 0.00002 0.00000 0.00423 0.00415 2.00201 A20 1.90309 -0.00003 0.00000 -0.00125 -0.00122 1.90186 A21 1.89449 0.00002 0.00000 -0.00045 -0.00043 1.89406 A22 1.91486 0.00006 0.00000 -0.00113 -0.00110 1.91375 A23 1.89814 -0.00007 0.00000 -0.00117 -0.00115 1.89699 A24 1.84951 0.00000 0.00000 -0.00057 -0.00058 1.84893 A25 1.99786 0.00002 0.00000 0.00424 0.00416 2.00202 A26 1.90308 -0.00003 0.00000 -0.00125 -0.00123 1.90185 A27 1.89449 0.00002 0.00000 -0.00045 -0.00042 1.89406 A28 1.91486 0.00006 0.00000 -0.00113 -0.00110 1.91375 A29 1.89814 -0.00007 0.00000 -0.00117 -0.00116 1.89698 A30 1.84951 0.00000 0.00000 -0.00057 -0.00058 1.84893 D1 -3.13979 -0.00006 0.00000 0.00227 0.00226 -3.13753 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D4 3.13980 0.00006 0.00000 -0.00226 -0.00225 3.13755 D5 -0.25456 -0.00001 0.00000 -0.02123 -0.02123 -0.27579 D6 1.77678 -0.00003 0.00000 -0.02359 -0.02358 1.75320 D7 -2.39732 -0.00010 0.00000 -0.02121 -0.02122 -2.41854 D8 2.88872 -0.00007 0.00000 -0.01911 -0.01913 2.86959 D9 -1.36313 -0.00009 0.00000 -0.02147 -0.02147 -1.38460 D10 0.74596 -0.00015 0.00000 -0.01910 -0.01912 0.72684 D11 1.36315 0.00009 0.00000 0.02150 0.02150 1.38465 D12 -2.88871 0.00007 0.00000 0.01913 0.01915 -2.86956 D13 -0.74594 0.00015 0.00000 0.01913 0.01915 -0.72680 D14 -1.77676 0.00003 0.00000 0.02363 0.02362 -1.75314 D15 0.25457 0.00001 0.00000 0.02126 0.02127 0.27584 D16 2.39733 0.00010 0.00000 0.02125 0.02127 2.41860 D17 -0.70609 0.00015 0.00000 0.01816 0.01817 -0.68792 D18 -2.85815 0.00008 0.00000 0.01759 0.01760 -2.84055 D19 1.41775 0.00008 0.00000 0.01917 0.01917 1.43692 D20 -2.86386 0.00007 0.00000 0.01845 0.01846 -2.84540 D21 1.26726 0.00000 0.00000 0.01788 0.01789 1.28515 D22 -0.74002 0.00001 0.00000 0.01946 0.01946 -0.72056 D23 1.39481 0.00008 0.00000 0.01993 0.01993 1.41474 D24 -0.75725 0.00001 0.00000 0.01936 0.01936 -0.73789 D25 -2.76454 0.00002 0.00000 0.02094 0.02093 -2.74361 D26 0.70602 -0.00015 0.00000 -0.01831 -0.01832 0.68769 D27 2.85808 -0.00008 0.00000 -0.01774 -0.01776 2.84032 D28 -1.41782 -0.00008 0.00000 -0.01932 -0.01933 -1.43715 D29 -1.39488 -0.00008 0.00000 -0.02008 -0.02008 -1.41496 D30 0.75718 -0.00001 0.00000 -0.01951 -0.01951 0.73767 D31 2.76446 -0.00002 0.00000 -0.02110 -0.02108 2.74338 D32 2.86380 -0.00007 0.00000 -0.01860 -0.01860 2.84519 D33 -1.26733 0.00000 0.00000 -0.01803 -0.01804 -1.28537 D34 0.73995 -0.00001 0.00000 -0.01961 -0.01961 0.72035 D35 0.00005 0.00000 0.00000 0.00010 0.00010 0.00015 D36 -2.14567 -0.00002 0.00000 -0.00043 -0.00042 -2.14609 D37 2.12189 -0.00002 0.00000 0.00153 0.00152 2.12341 D38 2.14577 0.00002 0.00000 0.00064 0.00064 2.14640 D39 0.00005 0.00000 0.00000 0.00011 0.00011 0.00016 D40 -2.01558 0.00000 0.00000 0.00207 0.00205 -2.01353 D41 -2.12179 0.00002 0.00000 -0.00131 -0.00130 -2.12309 D42 2.01568 0.00000 0.00000 -0.00185 -0.00183 2.01385 D43 0.00005 0.00000 0.00000 0.00011 0.00011 0.00016 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.052084 0.001800 NO RMS Displacement 0.013804 0.001200 NO Predicted change in Energy=-1.978217D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261158 0.668909 -0.249804 2 1 0 -2.078034 1.264599 -0.641818 3 6 0 -1.261246 -0.668713 -0.249838 4 6 0 -0.089412 1.414037 0.318337 5 1 0 -0.101831 2.474478 0.004182 6 6 0 -0.089616 -1.414035 0.318286 7 1 0 -0.176075 1.421416 1.425830 8 1 0 -0.176340 -1.421495 1.425776 9 1 0 -0.102167 -2.474450 0.004046 10 1 0 -2.078203 -1.264273 -0.641884 11 6 0 1.248993 0.770272 -0.088801 12 6 0 1.248913 -0.770437 -0.088715 13 1 0 2.045253 -1.142279 0.582317 14 1 0 1.515889 -1.125433 -1.103401 15 1 0 2.045478 1.142107 0.582063 16 1 0 1.515840 1.125132 -1.103570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084347 0.000000 3 C 1.337623 2.135061 0.000000 4 C 1.500329 2.213334 2.456393 0.000000 5 H 2.160700 2.405515 3.359825 1.106067 0.000000 6 C 2.456398 3.471409 1.500329 2.828072 3.901198 7 H 2.133406 2.813753 2.890346 1.110904 1.770744 8 H 2.890361 3.886706 2.133397 3.045360 4.147901 9 H 3.359823 4.278046 2.160696 3.901188 4.948928 10 H 2.135060 2.528871 1.084347 3.471405 4.278049 11 C 2.517351 3.408709 2.897916 1.539975 2.176624 12 C 2.897951 3.939019 2.517381 2.593980 3.516051 13 H 3.860723 4.928800 3.442337 3.340843 4.245603 14 H 3.414716 4.340691 2.941028 3.323738 4.099161 15 H 3.442348 4.303050 3.860771 2.168238 2.592315 16 H 2.940879 3.626099 3.414520 2.163820 2.380065 6 7 8 9 10 6 C 0.000000 7 H 3.045310 0.000000 8 H 1.110905 2.842911 0.000000 9 H 1.106067 4.147856 1.770743 0.000000 10 H 2.213330 3.886702 2.813719 2.405509 0.000000 11 C 2.593992 2.179201 3.021483 3.516032 3.938973 12 C 1.539977 3.021367 2.179198 2.176621 3.408748 13 H 2.168233 3.495475 2.392668 2.592391 4.303073 14 H 2.163824 3.968148 3.057455 2.379998 3.626261 15 H 3.340968 2.392751 3.495766 4.245700 4.928839 16 H 3.323632 3.057487 3.968169 4.098993 4.340455 11 12 13 14 15 11 C 0.000000 12 C 1.540709 0.000000 13 H 2.177678 1.105762 0.000000 14 H 2.166644 1.107649 1.766962 0.000000 15 H 1.105761 2.177679 2.284386 2.874542 0.000000 16 H 1.107649 2.166647 2.874655 2.250565 1.766964 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669025 1.301082 -0.170263 2 1 0 1.264790 2.142088 -0.507281 3 6 0 -0.668597 1.301291 -0.170294 4 6 0 1.414045 0.094196 0.318980 5 1 0 2.474489 0.127312 0.006341 6 6 0 -1.414027 0.094654 0.318937 7 1 0 1.421423 0.107275 1.429782 8 1 0 -1.421488 0.107796 1.429739 9 1 0 -2.474439 0.128096 0.006218 10 1 0 -1.264081 2.142485 -0.507340 11 6 0 0.770165 -1.214230 -0.175959 12 6 0 -0.770545 -1.214018 -0.175871 13 1 0 -1.142462 -2.053044 0.440913 14 1 0 -1.125556 -1.413134 -1.206020 15 1 0 1.141923 -2.053454 0.440648 16 1 0 1.125008 -1.413274 -1.206180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100217 4.6009876 2.5812898 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 146.4726532963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 1\Product_opt_1_eclipsed.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000524 0.000000 0.000051 Ang= 0.06 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) = -0.178017114047E-02 A.U. after 10 cycles NFock= 9 Conv=0.87D-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 -0.000010169 0.000002928 0.000008475 2 1 0.000001529 -0.000000284 0.000001711 3 6 -0.000010225 -0.000002871 0.000008538 4 6 0.000001075 0.000019585 -0.000017484 5 1 -0.000000954 -0.000001725 -0.000003770 6 6 0.000001024 -0.000019695 -0.000017545 7 1 0.000001021 0.000007359 0.000000980 8 1 0.000001016 -0.000007381 0.000000978 9 1 -0.000000965 0.000001729 -0.000003788 10 1 0.000001524 0.000000283 0.000001715 11 6 0.000008154 0.000001083 0.000007503 12 6 0.000008230 -0.000001030 0.000007674 13 1 -0.000001168 0.000002802 0.000001121 14 1 0.000000556 -0.000001031 0.000001399 15 1 -0.000001161 -0.000002788 0.000001097 16 1 0.000000514 0.000001033 0.000001395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019695 RMS 0.000006763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015993 RMS 0.000004734 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= -2.05D-05 DEPred=-1.98D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 5.0454D-01 3.2970D-01 Trust test= 1.04D+00 RLast= 1.10D-01 DXMaxT set to 3.30D-01 ITU= 1 0 Eigenvalues --- 0.00000 0.00275 0.00769 0.01583 0.01702 Eigenvalues --- 0.02811 0.03006 0.03093 0.03280 0.03355 Eigenvalues --- 0.03451 0.03818 0.04448 0.06496 0.06617 Eigenvalues --- 0.07135 0.07454 0.07577 0.08492 0.09190 Eigenvalues --- 0.10050 0.10367 0.10433 0.14250 0.15547 Eigenvalues --- 0.16640 0.24278 0.24739 0.25317 0.25328 Eigenvalues --- 0.25386 0.25406 0.26119 0.27110 0.27491 Eigenvalues --- 0.27911 0.33153 0.34430 0.35858 0.37302 Eigenvalues --- 0.43482 0.71337 Eigenvalue 1 is 2.36D-06 Eigenvector: D43 D40 D42 D37 D41 1 -0.24270 -0.23845 -0.23845 -0.23487 -0.23487 D39 D36 D38 D35 D31 1 -0.23420 -0.23062 -0.23062 -0.22704 0.17018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.35009196D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07382 -0.07382 Iteration 1 RMS(Cart)= 0.00104503 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04912 0.00000 0.00002 0.00002 0.00004 2.04916 R2 2.52774 0.00002 -0.00003 0.00001 -0.00003 2.52772 R3 2.83521 0.00001 -0.00008 0.00004 -0.00004 2.83517 R4 2.83521 0.00001 -0.00008 0.00004 -0.00005 2.83516 R5 2.04912 0.00000 0.00002 0.00002 0.00004 2.04916 R6 2.09016 0.00000 -0.00001 0.00005 0.00003 2.09020 R7 2.09930 0.00000 -0.00005 0.00006 0.00001 2.09931 R8 2.91013 0.00001 -0.00006 0.00003 -0.00003 2.91010 R9 2.09931 0.00000 -0.00005 0.00006 0.00001 2.09932 R10 2.09016 0.00000 -0.00001 0.00005 0.00004 2.09020 R11 2.91013 0.00001 -0.00006 0.00003 -0.00003 2.91011 R12 2.91152 0.00001 -0.00003 0.00001 -0.00002 2.91150 R13 2.08959 0.00000 0.00001 0.00000 0.00002 2.08960 R14 2.09315 0.00000 0.00000 0.00002 0.00001 2.09317 R15 2.08959 0.00000 0.00001 0.00001 0.00002 2.08961 R16 2.09315 0.00000 0.00000 0.00002 0.00001 2.09317 A1 2.15232 0.00000 -0.00016 -0.00001 -0.00016 2.15215 A2 2.04027 0.00000 -0.00018 -0.00001 -0.00019 2.04008 A3 2.09059 0.00000 0.00034 0.00002 0.00035 2.09095 A4 2.09060 0.00000 0.00034 0.00003 0.00036 2.09096 A5 2.15231 0.00000 -0.00016 -0.00001 -0.00017 2.15215 A6 2.04026 0.00000 -0.00018 -0.00002 -0.00019 2.04007 A7 1.93888 0.00000 -0.00015 0.00000 -0.00015 1.93873 A8 1.89641 0.00000 -0.00009 0.00004 -0.00005 1.89636 A9 1.95092 0.00000 0.00038 -0.00004 0.00033 1.95125 A10 1.85033 0.00000 -0.00003 -0.00001 -0.00004 1.85029 A11 1.91289 0.00000 -0.00013 0.00002 -0.00011 1.91278 A12 1.91149 0.00000 -0.00001 0.00001 0.00000 1.91150 A13 1.89639 0.00000 -0.00009 0.00002 -0.00006 1.89633 A14 1.93888 0.00000 -0.00015 -0.00001 -0.00016 1.93872 A15 1.95096 0.00000 0.00038 -0.00001 0.00036 1.95132 A16 1.85033 0.00000 -0.00003 -0.00002 -0.00005 1.85028 A17 1.91149 0.00000 -0.00001 0.00000 0.00000 1.91148 A18 1.91288 0.00000 -0.00013 0.00001 -0.00011 1.91277 A19 2.00201 0.00000 0.00031 0.00002 0.00032 2.00233 A20 1.90186 0.00000 -0.00009 0.00002 -0.00007 1.90179 A21 1.89406 0.00000 -0.00003 -0.00003 -0.00006 1.89400 A22 1.91375 0.00000 -0.00008 -0.00003 -0.00011 1.91364 A23 1.89699 -0.00001 -0.00009 0.00001 -0.00008 1.89691 A24 1.84893 0.00000 -0.00004 0.00002 -0.00003 1.84890 A25 2.00202 0.00000 0.00031 0.00003 0.00033 2.00236 A26 1.90185 0.00000 -0.00009 0.00001 -0.00008 1.90177 A27 1.89406 0.00000 -0.00003 -0.00002 -0.00005 1.89401 A28 1.91375 0.00000 -0.00008 -0.00003 -0.00011 1.91364 A29 1.89698 -0.00001 -0.00009 0.00000 -0.00008 1.89690 A30 1.84893 0.00000 -0.00004 0.00002 -0.00003 1.84890 D1 -3.13753 -0.00001 0.00017 -0.00005 0.00011 -3.13742 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D4 3.13755 0.00001 -0.00017 0.00007 -0.00009 3.13746 D5 -0.27579 0.00000 -0.00157 0.00003 -0.00153 -0.27732 D6 1.75320 0.00000 -0.00174 0.00004 -0.00170 1.75150 D7 -2.41854 -0.00001 -0.00157 0.00005 -0.00152 -2.42006 D8 2.86959 -0.00001 -0.00141 -0.00003 -0.00145 2.86814 D9 -1.38460 -0.00001 -0.00159 -0.00003 -0.00161 -1.38622 D10 0.72684 -0.00001 -0.00141 -0.00002 -0.00143 0.72541 D11 1.38465 0.00001 0.00159 0.00007 0.00166 1.38631 D12 -2.86956 0.00001 0.00141 0.00006 0.00147 -2.86809 D13 -0.72680 0.00001 0.00141 0.00006 0.00147 -0.72532 D14 -1.75314 0.00000 0.00174 0.00002 0.00176 -1.75138 D15 0.27584 0.00000 0.00157 0.00001 0.00158 0.27742 D16 2.41860 0.00001 0.00157 0.00001 0.00158 2.42018 D17 -0.68792 0.00001 0.00134 -0.00007 0.00128 -0.68664 D18 -2.84055 0.00001 0.00130 -0.00005 0.00125 -2.83930 D19 1.43692 0.00001 0.00142 -0.00006 0.00135 1.43827 D20 -2.84540 0.00001 0.00136 -0.00004 0.00132 -2.84408 D21 1.28515 0.00000 0.00132 -0.00003 0.00130 1.28645 D22 -0.72056 0.00000 0.00144 -0.00004 0.00140 -0.71917 D23 1.41474 0.00001 0.00147 -0.00004 0.00143 1.41617 D24 -0.73789 0.00000 0.00143 -0.00002 0.00141 -0.73649 D25 -2.74361 0.00000 0.00155 -0.00004 0.00151 -2.74210 D26 0.68769 -0.00001 -0.00135 -0.00014 -0.00150 0.68620 D27 2.84032 -0.00001 -0.00131 -0.00016 -0.00147 2.83885 D28 -1.43715 -0.00001 -0.00143 -0.00015 -0.00158 -1.43873 D29 -1.41496 -0.00001 -0.00148 -0.00017 -0.00165 -1.41661 D30 0.73767 0.00000 -0.00144 -0.00019 -0.00163 0.73604 D31 2.74338 0.00000 -0.00156 -0.00018 -0.00173 2.74164 D32 2.84519 -0.00001 -0.00137 -0.00016 -0.00153 2.84366 D33 -1.28537 0.00000 -0.00133 -0.00017 -0.00150 -1.28687 D34 0.72035 0.00000 -0.00145 -0.00016 -0.00161 0.71873 D35 0.00015 0.00000 0.00001 0.00014 0.00015 0.00031 D36 -2.14609 0.00000 -0.00003 0.00014 0.00011 -2.14598 D37 2.12341 0.00000 0.00011 0.00014 0.00025 2.12366 D38 2.14640 0.00000 0.00005 0.00015 0.00020 2.14660 D39 0.00016 0.00000 0.00001 0.00015 0.00016 0.00031 D40 -2.01353 0.00000 0.00015 0.00015 0.00030 -2.01323 D41 -2.12309 0.00000 -0.00010 0.00016 0.00007 -2.12303 D42 2.01385 0.00000 -0.00014 0.00016 0.00002 2.01387 D43 0.00016 0.00000 0.00001 0.00015 0.00016 0.00033 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004054 0.001800 NO RMS Displacement 0.001045 0.001200 YES Predicted change in Energy=-1.036165D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261352 0.668916 -0.249244 2 1 0 -2.078720 1.264476 -0.640488 3 6 0 -1.261439 -0.668693 -0.249309 4 6 0 -0.089354 1.414479 0.317743 5 1 0 -0.101729 2.474517 0.002162 6 6 0 -0.089573 -1.414485 0.317648 7 1 0 -0.175962 1.423396 1.425234 8 1 0 -0.176299 -1.423569 1.425130 9 1 0 -0.102067 -2.474473 0.001901 10 1 0 -2.078887 -1.264104 -0.640614 11 6 0 1.249071 0.770270 -0.088568 12 6 0 1.249013 -0.770430 -0.088395 13 1 0 2.044962 -1.142108 0.583209 14 1 0 1.516805 -1.125397 -1.102884 15 1 0 2.045257 1.142041 0.582701 16 1 0 1.516559 1.124998 -1.103221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084368 0.000000 3 C 1.337610 2.134974 0.000000 4 C 1.500305 2.213206 2.456611 0.000000 5 H 2.160584 2.405346 3.359752 1.106085 0.000000 6 C 2.456622 3.471535 1.500305 2.828964 3.901796 7 H 2.133351 2.812997 2.891227 1.110908 1.770734 8 H 2.891256 3.887359 2.133333 3.047684 4.150358 9 H 3.359748 4.277798 2.160576 3.901777 4.948989 10 H 2.134971 2.528580 1.084369 3.471527 4.277803 11 C 2.517600 3.409258 2.898122 1.539960 2.176545 12 C 2.898192 3.939473 2.517659 2.594225 3.516018 13 H 3.860634 4.928877 3.442309 3.340945 4.245689 14 H 3.415614 4.342016 2.942075 3.323988 4.098799 15 H 3.442331 4.303297 3.860730 2.168177 2.592695 16 H 2.941781 3.627617 3.415226 2.163769 2.379481 6 7 8 9 10 6 C 0.000000 7 H 3.047586 0.000000 8 H 1.110911 2.846965 0.000000 9 H 1.106086 4.150267 1.770732 0.000000 10 H 2.213199 3.887353 2.812929 2.405335 0.000000 11 C 2.594249 2.179195 3.022564 3.515979 3.939382 12 C 1.539963 3.022333 2.179189 2.176541 3.409336 13 H 2.168167 3.496186 2.392081 2.592845 4.303342 14 H 2.163777 3.969028 3.057183 2.379349 3.627938 15 H 3.341194 2.392245 3.496764 4.245881 4.928955 16 H 3.323778 3.057247 3.969071 4.098467 4.341549 11 12 13 14 15 11 C 0.000000 12 C 1.540700 0.000000 13 H 2.177594 1.105772 0.000000 14 H 2.166580 1.107656 1.766957 0.000000 15 H 1.105771 2.177595 2.284149 2.874323 0.000000 16 H 1.107657 2.166588 2.874548 2.250395 1.766960 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669224 1.301109 -0.169900 2 1 0 1.264984 2.142423 -0.506222 3 6 0 -0.668386 1.301518 -0.169960 4 6 0 1.414499 0.093997 0.318325 5 1 0 2.474544 0.126966 0.004256 6 6 0 -1.414465 0.094895 0.318241 7 1 0 1.423417 0.107159 1.429120 8 1 0 -1.423547 0.108181 1.429035 9 1 0 -2.474445 0.128499 0.004011 10 1 0 -1.263596 2.143201 -0.506340 11 6 0 0.769978 -1.214468 -0.175626 12 6 0 -0.770722 -1.214054 -0.175451 13 1 0 -1.142600 -2.052595 0.442034 14 1 0 -1.125735 -1.414073 -1.205431 15 1 0 1.141549 -2.053400 0.441510 16 1 0 1.124660 -1.414342 -1.205750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6093066 4.6009406 2.5804411 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 146.4673580811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 1\Product_opt_1_eclipsed.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 0.000000 0.000075 Ang= 0.01 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) = -0.178028150970E-02 A.U. after 8 cycles NFock= 7 Conv=0.84D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000815 0.000000368 0.000000665 2 1 0.000000164 -0.000000015 0.000000022 3 6 -0.000000914 -0.000000278 0.000000766 4 6 0.000000150 0.000001528 -0.000001378 5 1 -0.000000066 -0.000000072 -0.000000151 6 6 0.000000075 -0.000001695 -0.000001482 7 1 0.000000076 0.000000444 0.000000113 8 1 0.000000077 -0.000000490 0.000000116 9 1 -0.000000089 0.000000080 -0.000000197 10 1 0.000000160 0.000000022 0.000000030 11 6 0.000000623 0.000000155 0.000000506 12 6 0.000000745 -0.000000073 0.000000781 13 1 -0.000000101 0.000000170 0.000000070 14 1 0.000000041 -0.000000013 0.000000076 15 1 -0.000000069 -0.000000135 0.000000013 16 1 -0.000000058 0.000000005 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001695 RMS 0.000000552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001360 RMS 0.000000368 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= -1.10D-07 DEPred=-1.04D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 8.37D-03 DXMaxT set to 3.30D-01 ITU= 0 1 0 Eigenvalues --- 0.00000 0.00259 0.00769 0.01583 0.01702 Eigenvalues --- 0.02811 0.03006 0.03091 0.03273 0.03355 Eigenvalues --- 0.03451 0.03818 0.04433 0.06496 0.06617 Eigenvalues --- 0.07135 0.07454 0.07577 0.08492 0.09190 Eigenvalues --- 0.10048 0.10367 0.10433 0.14250 0.15547 Eigenvalues --- 0.16637 0.24278 0.24738 0.25317 0.25328 Eigenvalues --- 0.25386 0.25406 0.26117 0.27110 0.27490 Eigenvalues --- 0.27911 0.33153 0.34430 0.35858 0.37302 Eigenvalues --- 0.43473 0.71317 Eigenvalue 1 is 2.36D-06 Eigenvector: D43 D40 D42 D37 D41 1 -0.24269 -0.23849 -0.23840 -0.23491 -0.23485 D39 D38 D36 D35 D31 1 -0.23420 -0.23065 -0.23062 -0.22706 0.17070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.91385467D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.06855 -0.06835 -0.00020 Iteration 1 RMS(Cart)= 0.00014933 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R2 2.52772 0.00000 0.00000 0.00000 0.00000 2.52771 R3 2.83517 0.00000 0.00000 0.00000 0.00000 2.83516 R4 2.83516 0.00000 0.00000 0.00000 0.00000 2.83516 R5 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R6 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 R7 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 R8 2.91010 0.00000 0.00000 0.00000 -0.00001 2.91010 R9 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 R10 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 R11 2.91011 0.00000 0.00000 0.00000 0.00000 2.91011 R12 2.91150 0.00000 0.00000 0.00000 0.00000 2.91150 R13 2.08960 0.00000 0.00000 0.00000 0.00000 2.08960 R14 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 R15 2.08961 0.00000 0.00000 0.00000 0.00000 2.08961 R16 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A1 2.15215 0.00000 -0.00001 0.00000 -0.00001 2.15214 A2 2.04008 0.00000 -0.00001 0.00001 -0.00001 2.04007 A3 2.09095 0.00000 0.00003 -0.00001 0.00002 2.09096 A4 2.09096 0.00000 0.00003 0.00001 0.00003 2.09100 A5 2.15215 0.00000 -0.00001 0.00000 -0.00001 2.15213 A6 2.04007 0.00000 -0.00001 -0.00001 -0.00002 2.04005 A7 1.93873 0.00000 -0.00001 0.00001 0.00000 1.93873 A8 1.89636 0.00000 0.00000 0.00001 0.00001 1.89636 A9 1.95125 0.00000 0.00002 -0.00003 -0.00001 1.95124 A10 1.85029 0.00000 0.00000 0.00000 0.00000 1.85029 A11 1.91278 0.00000 -0.00001 0.00001 0.00000 1.91278 A12 1.91150 0.00000 0.00000 0.00001 0.00001 1.91151 A13 1.89633 0.00000 0.00000 -0.00001 -0.00002 1.89631 A14 1.93872 0.00000 -0.00001 0.00000 -0.00002 1.93870 A15 1.95132 0.00000 0.00003 0.00003 0.00006 1.95138 A16 1.85028 0.00000 0.00000 0.00000 -0.00001 1.85028 A17 1.91148 0.00000 0.00000 -0.00001 -0.00001 1.91148 A18 1.91277 0.00000 -0.00001 0.00000 -0.00001 1.91276 A19 2.00233 0.00000 0.00002 -0.00001 0.00001 2.00234 A20 1.90179 0.00000 -0.00001 0.00001 0.00000 1.90179 A21 1.89400 0.00000 0.00000 0.00000 -0.00001 1.89399 A22 1.91364 0.00000 -0.00001 0.00000 -0.00001 1.91364 A23 1.89691 0.00000 -0.00001 0.00000 0.00000 1.89691 A24 1.84890 0.00000 0.00000 0.00000 0.00000 1.84891 A25 2.00236 0.00000 0.00002 0.00001 0.00004 2.00239 A26 1.90177 0.00000 -0.00001 -0.00001 -0.00001 1.90176 A27 1.89401 0.00000 0.00000 0.00000 0.00000 1.89401 A28 1.91364 0.00000 -0.00001 0.00000 -0.00001 1.91363 A29 1.89690 0.00000 -0.00001 -0.00001 -0.00001 1.89689 A30 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 D1 -3.13742 0.00000 0.00001 0.00002 0.00003 -3.13739 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00004 0.00000 0.00000 0.00004 0.00004 0.00008 D4 3.13746 0.00000 -0.00001 0.00002 0.00002 3.13748 D5 -0.27732 0.00000 -0.00011 0.00005 -0.00006 -0.27738 D6 1.75150 0.00000 -0.00012 0.00006 -0.00006 1.75144 D7 -2.42006 0.00000 -0.00011 0.00006 -0.00005 -2.42011 D8 2.86814 0.00000 -0.00010 0.00003 -0.00007 2.86807 D9 -1.38622 0.00000 -0.00011 0.00004 -0.00007 -1.38629 D10 0.72541 0.00000 -0.00010 0.00004 -0.00006 0.72534 D11 1.38631 0.00000 0.00012 0.00004 0.00016 1.38647 D12 -2.86809 0.00000 0.00010 0.00003 0.00013 -2.86795 D13 -0.72532 0.00000 0.00010 0.00004 0.00015 -0.72518 D14 -1.75138 0.00000 0.00013 0.00006 0.00018 -1.75120 D15 0.27742 0.00000 0.00011 0.00004 0.00015 0.27757 D16 2.42018 0.00000 0.00011 0.00005 0.00017 2.42035 D17 -0.68664 0.00000 0.00009 -0.00021 -0.00012 -0.68676 D18 -2.83930 0.00000 0.00009 -0.00021 -0.00013 -2.83942 D19 1.43827 0.00000 0.00010 -0.00022 -0.00012 1.43815 D20 -2.84408 0.00000 0.00009 -0.00020 -0.00011 -2.84419 D21 1.28645 0.00000 0.00009 -0.00021 -0.00011 1.28634 D22 -0.71917 0.00000 0.00010 -0.00021 -0.00011 -0.71928 D23 1.41617 0.00000 0.00010 -0.00021 -0.00011 1.41606 D24 -0.73649 0.00000 0.00010 -0.00022 -0.00012 -0.73660 D25 -2.74210 0.00000 0.00011 -0.00022 -0.00011 -2.74222 D26 0.68620 0.00000 -0.00011 -0.00022 -0.00032 0.68587 D27 2.83885 0.00000 -0.00010 -0.00021 -0.00032 2.83853 D28 -1.43873 0.00000 -0.00011 -0.00022 -0.00033 -1.43906 D29 -1.41661 0.00000 -0.00012 -0.00021 -0.00033 -1.41695 D30 0.73604 0.00000 -0.00012 -0.00021 -0.00033 0.73571 D31 2.74164 0.00000 -0.00012 -0.00022 -0.00034 2.74130 D32 2.84366 0.00000 -0.00011 -0.00020 -0.00031 2.84335 D33 -1.28687 0.00000 -0.00011 -0.00020 -0.00031 -1.28718 D34 0.71873 0.00000 -0.00011 -0.00021 -0.00032 0.71841 D35 0.00031 0.00000 0.00001 0.00029 0.00030 0.00061 D36 -2.14598 0.00000 0.00001 0.00030 0.00030 -2.14568 D37 2.12366 0.00000 0.00002 0.00030 0.00032 2.12398 D38 2.14660 0.00000 0.00001 0.00030 0.00031 2.14692 D39 0.00031 0.00000 0.00001 0.00030 0.00031 0.00063 D40 -2.01323 0.00000 0.00002 0.00031 0.00033 -2.01290 D41 -2.12303 0.00000 0.00000 0.00031 0.00031 -2.12272 D42 2.01387 0.00000 0.00000 0.00031 0.00031 2.01418 D43 0.00033 0.00000 0.00001 0.00031 0.00032 0.00065 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000583 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-6.645618D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0844 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3376 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R4 R(3,6) 1.5003 -DE/DX = 0.0 ! ! R5 R(3,10) 1.0844 -DE/DX = 0.0 ! ! R6 R(4,5) 1.1061 -DE/DX = 0.0 ! ! R7 R(4,7) 1.1109 -DE/DX = 0.0 ! ! R8 R(4,11) 1.54 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1109 -DE/DX = 0.0 ! ! R10 R(6,9) 1.1061 -DE/DX = 0.0 ! ! R11 R(6,12) 1.54 -DE/DX = 0.0 ! ! R12 R(11,12) 1.5407 -DE/DX = 0.0 ! ! R13 R(11,15) 1.1058 -DE/DX = 0.0 ! ! R14 R(11,16) 1.1077 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1058 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1077 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.3092 -DE/DX = 0.0 ! ! A2 A(2,1,4) 116.8881 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.8024 -DE/DX = 0.0 ! ! A4 A(1,3,6) 119.8033 -DE/DX = 0.0 ! ! A5 A(1,3,10) 123.3088 -DE/DX = 0.0 ! ! A6 A(6,3,10) 116.8874 -DE/DX = 0.0 ! ! A7 A(1,4,5) 111.0811 -DE/DX = 0.0 ! ! A8 A(1,4,7) 108.6532 -DE/DX = 0.0 ! ! A9 A(1,4,11) 111.7986 -DE/DX = 0.0 ! ! A10 A(5,4,7) 106.0139 -DE/DX = 0.0 ! ! A11 A(5,4,11) 109.5943 -DE/DX = 0.0 ! ! A12 A(7,4,11) 109.5209 -DE/DX = 0.0 ! ! A13 A(3,6,8) 108.6517 -DE/DX = 0.0 ! ! A14 A(3,6,9) 111.0804 -DE/DX = 0.0 ! ! A15 A(3,6,12) 111.8024 -DE/DX = 0.0 ! ! A16 A(8,6,9) 106.0135 -DE/DX = 0.0 ! ! A17 A(8,6,12) 109.52 -DE/DX = 0.0 ! ! A18 A(9,6,12) 109.5937 -DE/DX = 0.0 ! ! A19 A(4,11,12) 114.7252 -DE/DX = 0.0 ! ! A20 A(4,11,15) 108.9645 -DE/DX = 0.0 ! ! A21 A(4,11,16) 108.5183 -DE/DX = 0.0 ! ! A22 A(12,11,15) 109.6436 -DE/DX = 0.0 ! ! A23 A(12,11,16) 108.6849 -DE/DX = 0.0 ! ! A24 A(15,11,16) 105.9344 -DE/DX = 0.0 ! ! A25 A(6,12,11) 114.7266 -DE/DX = 0.0 ! ! A26 A(6,12,13) 108.9634 -DE/DX = 0.0 ! ! A27 A(6,12,14) 108.5187 -DE/DX = 0.0 ! ! A28 A(11,12,13) 109.6435 -DE/DX = 0.0 ! ! A29 A(11,12,14) 108.6844 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.9342 -DE/DX = 0.0 ! ! D1 D(2,1,3,6) -179.7608 -DE/DX = 0.0 ! ! D2 D(2,1,3,10) 0.0001 -DE/DX = 0.0 ! ! D3 D(4,1,3,6) 0.0023 -DE/DX = 0.0 ! ! D4 D(4,1,3,10) 179.7633 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) -15.8895 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) 100.3536 -DE/DX = 0.0 ! ! D7 D(2,1,4,11) -138.6593 -DE/DX = 0.0 ! ! D8 D(3,1,4,5) 164.3325 -DE/DX = 0.0 ! ! D9 D(3,1,4,7) -79.4244 -DE/DX = 0.0 ! ! D10 D(3,1,4,11) 41.5626 -DE/DX = 0.0 ! ! D11 D(1,3,6,8) 79.4295 -DE/DX = 0.0 ! ! D12 D(1,3,6,9) -164.3292 -DE/DX = 0.0 ! ! D13 D(1,3,6,12) -41.558 -DE/DX = 0.0 ! ! D14 D(10,3,6,8) -100.3465 -DE/DX = 0.0 ! ! D15 D(10,3,6,9) 15.8948 -DE/DX = 0.0 ! ! D16 D(10,3,6,12) 138.666 -DE/DX = 0.0 ! ! D17 D(1,4,11,12) -39.3417 -DE/DX = 0.0 ! ! D18 D(1,4,11,15) -162.6796 -DE/DX = 0.0 ! ! D19 D(1,4,11,16) 82.407 -DE/DX = 0.0 ! ! D20 D(5,4,11,12) -162.954 -DE/DX = 0.0 ! ! D21 D(5,4,11,15) 73.7081 -DE/DX = 0.0 ! ! D22 D(5,4,11,16) -41.2053 -DE/DX = 0.0 ! ! D23 D(7,4,11,12) 81.1405 -DE/DX = 0.0 ! ! D24 D(7,4,11,15) -42.1975 -DE/DX = 0.0 ! ! D25 D(7,4,11,16) -157.1108 -DE/DX = 0.0 ! ! D26 D(3,6,12,11) 39.3161 -DE/DX = 0.0 ! ! D27 D(3,6,12,13) 162.6541 -DE/DX = 0.0 ! ! D28 D(3,6,12,14) -82.4332 -DE/DX = 0.0 ! ! D29 D(8,6,12,11) -81.1661 -DE/DX = 0.0 ! ! D30 D(8,6,12,13) 42.1719 -DE/DX = 0.0 ! ! D31 D(8,6,12,14) 157.0846 -DE/DX = 0.0 ! ! D32 D(9,6,12,11) 162.9297 -DE/DX = 0.0 ! ! D33 D(9,6,12,13) -73.7323 -DE/DX = 0.0 ! ! D34 D(9,6,12,14) 41.1804 -DE/DX = 0.0 ! ! D35 D(4,11,12,6) 0.0175 -DE/DX = 0.0 ! ! D36 D(4,11,12,13) -122.9558 -DE/DX = 0.0 ! ! D37 D(4,11,12,14) 121.6766 -DE/DX = 0.0 ! ! D38 D(15,11,12,6) 122.9914 -DE/DX = 0.0 ! ! D39 D(15,11,12,13) 0.018 -DE/DX = 0.0 ! ! D40 D(15,11,12,14) -115.3495 -DE/DX = 0.0 ! ! D41 D(16,11,12,6) -121.6404 -DE/DX = 0.0 ! ! D42 D(16,11,12,13) 115.3862 -DE/DX = 0.0 ! ! D43 D(16,11,12,14) 0.0187 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261352 0.668916 -0.249244 2 1 0 -2.078720 1.264476 -0.640488 3 6 0 -1.261439 -0.668693 -0.249309 4 6 0 -0.089354 1.414479 0.317743 5 1 0 -0.101729 2.474517 0.002162 6 6 0 -0.089573 -1.414485 0.317648 7 1 0 -0.175962 1.423396 1.425234 8 1 0 -0.176299 -1.423569 1.425130 9 1 0 -0.102067 -2.474473 0.001901 10 1 0 -2.078887 -1.264104 -0.640614 11 6 0 1.249071 0.770270 -0.088568 12 6 0 1.249013 -0.770430 -0.088395 13 1 0 2.044962 -1.142108 0.583209 14 1 0 1.516805 -1.125397 -1.102884 15 1 0 2.045257 1.142041 0.582701 16 1 0 1.516559 1.124998 -1.103221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084368 0.000000 3 C 1.337610 2.134974 0.000000 4 C 1.500305 2.213206 2.456611 0.000000 5 H 2.160584 2.405346 3.359752 1.106085 0.000000 6 C 2.456622 3.471535 1.500305 2.828964 3.901796 7 H 2.133351 2.812997 2.891227 1.110908 1.770734 8 H 2.891256 3.887359 2.133333 3.047684 4.150358 9 H 3.359748 4.277798 2.160576 3.901777 4.948989 10 H 2.134971 2.528580 1.084369 3.471527 4.277803 11 C 2.517600 3.409258 2.898122 1.539960 2.176545 12 C 2.898192 3.939473 2.517659 2.594225 3.516018 13 H 3.860634 4.928877 3.442309 3.340945 4.245689 14 H 3.415614 4.342016 2.942075 3.323988 4.098799 15 H 3.442331 4.303297 3.860730 2.168177 2.592695 16 H 2.941781 3.627617 3.415226 2.163769 2.379481 6 7 8 9 10 6 C 0.000000 7 H 3.047586 0.000000 8 H 1.110911 2.846965 0.000000 9 H 1.106086 4.150267 1.770732 0.000000 10 H 2.213199 3.887353 2.812929 2.405335 0.000000 11 C 2.594249 2.179195 3.022564 3.515979 3.939382 12 C 1.539963 3.022333 2.179189 2.176541 3.409336 13 H 2.168167 3.496186 2.392081 2.592845 4.303342 14 H 2.163777 3.969028 3.057183 2.379349 3.627938 15 H 3.341194 2.392245 3.496764 4.245881 4.928955 16 H 3.323778 3.057247 3.969071 4.098467 4.341549 11 12 13 14 15 11 C 0.000000 12 C 1.540700 0.000000 13 H 2.177594 1.105772 0.000000 14 H 2.166580 1.107656 1.766957 0.000000 15 H 1.105771 2.177595 2.284149 2.874323 0.000000 16 H 1.107657 2.166588 2.874548 2.250395 1.766960 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669224 1.301109 -0.169900 2 1 0 1.264984 2.142423 -0.506222 3 6 0 -0.668386 1.301518 -0.169960 4 6 0 1.414499 0.093997 0.318325 5 1 0 2.474544 0.126966 0.004256 6 6 0 -1.414465 0.094895 0.318241 7 1 0 1.423417 0.107159 1.429120 8 1 0 -1.423547 0.108181 1.429035 9 1 0 -2.474445 0.128499 0.004011 10 1 0 -1.263596 2.143201 -0.506340 11 6 0 0.769978 -1.214468 -0.175626 12 6 0 -0.770722 -1.214054 -0.175451 13 1 0 -1.142600 -2.052595 0.442034 14 1 0 -1.125735 -1.414073 -1.205431 15 1 0 1.141549 -2.053400 0.441510 16 1 0 1.124660 -1.414342 -1.205750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6093066 4.6009406 2.5804411 ********************************************************************** 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 -- -1.07442 -0.94759 -0.94532 -0.79662 -0.75869 Alpha occ. eigenvalues -- -0.62487 -0.61611 -0.59262 -0.51333 -0.49900 Alpha occ. eigenvalues -- -0.49565 -0.47168 -0.46972 -0.42004 -0.41655 Alpha occ. eigenvalues -- -0.39560 -0.34798 Alpha virt. eigenvalues -- 0.05456 0.14762 0.15683 0.17054 0.17149 Alpha virt. eigenvalues -- 0.18698 0.20181 0.21160 0.21381 0.22908 Alpha virt. eigenvalues -- 0.23239 0.23273 0.23831 0.24066 0.24076 Alpha virt. eigenvalues -- 0.24222 0.24733 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07442 -0.94759 -0.94532 -0.79662 -0.75869 1 1 C 1S 0.35190 -0.19887 0.43319 -0.20259 0.28112 2 1PX -0.07199 -0.15571 -0.13513 0.20379 0.20604 3 1PY -0.09512 0.07847 0.05045 -0.16654 0.01365 4 1PZ 0.02968 -0.02938 0.00073 0.09576 0.01265 5 2 H 1S 0.10932 -0.10024 0.18329 -0.11820 0.20148 6 3 C 1S 0.35190 0.19875 0.43325 -0.20261 -0.28109 7 1PX 0.07193 -0.15581 0.13511 -0.20388 0.20606 8 1PY -0.09516 -0.07838 0.05035 -0.16641 -0.01374 9 1PZ 0.02968 0.02937 0.00075 0.09574 -0.01263 10 4 C 1S 0.35647 -0.46430 0.01527 0.36648 0.07360 11 1PX -0.09270 -0.02194 -0.02412 0.11413 0.00745 12 1PY -0.00578 0.00878 0.18620 0.01409 0.27945 13 1PZ -0.03729 0.02470 -0.00127 0.08375 0.01304 14 5 H 1S 0.12781 -0.22539 -0.00171 0.21365 0.03998 15 6 C 1S 0.35646 0.46431 0.01540 0.36645 -0.07363 16 1PX 0.09269 -0.02195 0.02423 -0.11412 0.00729 17 1PY -0.00583 -0.00882 0.18619 0.01415 -0.27946 18 1PZ -0.03728 -0.02469 -0.00129 0.08373 -0.01299 19 7 H 1S 0.14653 -0.19399 0.00660 0.21341 0.04102 20 8 H 1S 0.14653 0.19400 0.00666 0.21340 -0.04102 21 9 H 1S 0.12781 0.22540 -0.00164 0.21363 -0.04000 22 10 H 1S 0.10932 0.10019 0.18332 -0.11821 -0.20146 23 11 C 1S 0.35636 -0.24372 -0.38386 -0.19726 -0.34951 24 1PX -0.04847 -0.14713 0.07133 0.14554 -0.18696 25 1PY 0.07677 -0.07743 0.06879 0.15982 0.06300 26 1PZ 0.02015 -0.02738 0.00586 0.09193 0.00557 27 12 C 1S 0.35635 0.24383 -0.38380 -0.19724 0.34951 28 1PX 0.04852 -0.14706 -0.07132 -0.14544 -0.18700 29 1PY 0.07674 0.07750 0.06885 0.15991 -0.06292 30 1PZ 0.02013 0.02737 0.00588 0.09192 -0.00550 31 13 H 1S 0.13563 0.11430 -0.18865 -0.10173 0.22129 32 14 H 1S 0.14208 0.11451 -0.17205 -0.12807 0.20121 33 15 H 1S 0.13563 -0.11425 -0.18869 -0.10175 -0.22128 34 16 H 1S 0.14209 -0.11446 -0.17206 -0.12808 -0.20121 6 7 8 9 10 O O O O O Eigenvalues -- -0.62487 -0.61611 -0.59262 -0.51333 -0.49900 1 1 C 1S 0.26384 0.02194 0.01153 0.01730 0.08309 2 1PX 0.17559 0.23110 -0.07563 0.27989 0.03419 3 1PY 0.11919 0.29515 0.19256 -0.08339 0.07515 4 1PZ -0.07910 -0.13932 0.07344 0.21889 0.04500 5 2 H 1S 0.27124 0.27287 0.06113 0.02862 0.09397 6 3 C 1S -0.26385 0.02206 0.01140 0.01725 -0.08310 7 1PX 0.17535 -0.23099 0.07583 -0.27993 0.03450 8 1PY -0.11926 0.29536 0.19242 -0.08328 -0.07509 9 1PZ 0.07901 -0.13938 0.07352 0.21886 -0.04503 10 4 C 1S -0.21255 0.02350 -0.01950 -0.01644 -0.03692 11 1PX -0.12809 0.33693 0.01068 -0.03931 -0.25693 12 1PY 0.06622 0.00950 -0.06069 0.39730 0.00595 13 1PZ -0.22500 -0.06052 0.30969 0.14641 0.37341 14 5 H 1S -0.13691 0.23888 -0.06271 -0.05724 -0.28482 15 6 C 1S 0.21258 0.02339 -0.01938 -0.01641 0.03694 16 1PX -0.12832 -0.33684 -0.01080 0.03946 -0.25700 17 1PY -0.06609 0.00973 -0.06063 0.39728 -0.00605 18 1PZ 0.22477 -0.06067 0.30990 0.14620 -0.37337 19 7 H 1S -0.24231 -0.02465 0.20183 0.10232 0.25026 20 8 H 1S 0.24219 -0.02477 0.20203 0.10221 -0.25019 21 9 H 1S 0.13706 0.23880 -0.06266 -0.05713 0.28490 22 10 H 1S -0.27114 0.27301 0.06097 0.02854 -0.09407 23 11 C 1S 0.18454 -0.00175 0.00433 -0.00726 0.05839 24 1PX 0.07748 0.16892 -0.01294 -0.28523 0.00068 25 1PY -0.10950 -0.16958 -0.20876 -0.24022 -0.13737 26 1PZ -0.11200 -0.10098 0.38357 -0.16292 0.22340 27 12 C 1S -0.18454 -0.00165 0.00420 -0.00729 -0.05842 28 1PX 0.07742 -0.16907 0.01296 0.28507 0.00059 29 1PY 0.10953 -0.16954 -0.20865 -0.24032 0.13736 30 1PZ 0.11166 -0.10103 0.38368 -0.16304 -0.22343 31 13 H 1S -0.11735 0.08630 0.25478 -0.00700 -0.20365 32 14 H 1S -0.18225 0.12099 -0.21747 0.07206 0.10552 33 15 H 1S 0.11726 0.08629 0.25482 -0.00687 0.20363 34 16 H 1S 0.18245 0.12085 -0.21737 0.07199 -0.10553 11 12 13 14 15 O O O O O Eigenvalues -- -0.49565 -0.47168 -0.46972 -0.42004 -0.41655 1 1 C 1S -0.02866 -0.03648 -0.06267 0.01258 0.01289 2 1PX 0.34789 0.00356 -0.09863 0.00092 0.26337 3 1PY 0.10836 0.27829 0.28673 0.15498 0.01541 4 1PZ -0.15612 -0.08456 0.05334 -0.12732 0.08852 5 2 H 1S 0.23092 0.17444 0.07912 0.14809 0.12170 6 3 C 1S -0.02870 0.03647 -0.06265 -0.01261 0.01288 7 1PX -0.34779 0.00341 0.09878 0.00124 -0.26338 8 1PY 0.10854 -0.27824 0.28677 -0.15496 0.01530 9 1PZ -0.15617 0.08455 0.05332 0.12720 0.08869 10 4 C 1S 0.01326 -0.09724 0.00590 0.02358 -0.00279 11 1PX -0.13177 0.43213 -0.00087 -0.02617 -0.32960 12 1PY -0.06210 -0.00558 -0.17509 -0.34464 -0.03037 13 1PZ -0.11116 0.13569 0.31433 -0.17274 0.03534 14 5 H 1S -0.06483 0.24190 -0.06882 0.02377 -0.27714 15 6 C 1S 0.01328 0.09725 0.00588 -0.02357 -0.00282 16 1PX 0.13159 0.43214 0.00073 -0.02645 0.32954 17 1PY -0.06217 0.00522 -0.17514 0.34465 -0.03004 18 1PZ -0.11130 -0.13564 0.31441 0.17268 0.03556 19 7 H 1S -0.07736 0.05456 0.24646 -0.13164 0.02964 20 8 H 1S -0.07747 -0.05456 0.24649 0.13163 0.02976 21 9 H 1S -0.06467 -0.24188 -0.06886 -0.02337 -0.27715 22 10 H 1S 0.23087 -0.17443 0.07920 -0.14827 0.12146 23 11 C 1S 0.07631 -0.04096 0.02847 0.00110 -0.01843 24 1PX -0.29992 0.00473 -0.10506 0.02801 0.44149 25 1PY 0.24701 -0.27673 0.20715 0.24329 0.03273 26 1PZ 0.19548 0.04908 -0.25170 0.34975 -0.02780 27 12 C 1S 0.07628 0.04098 0.02846 -0.00107 -0.01843 28 1PX 0.30010 0.00495 0.10510 0.02853 -0.44143 29 1PY 0.24688 0.27680 0.20703 -0.24335 0.03264 30 1PZ 0.19536 -0.04914 -0.25163 -0.34973 -0.02831 31 13 H 1S -0.09564 -0.16298 -0.24670 -0.01687 0.08094 32 14 H 1S -0.20164 0.01616 0.14495 0.29545 0.12463 33 15 H 1S -0.09565 0.16293 -0.24676 0.01662 0.08103 34 16 H 1S -0.20161 -0.01621 0.14507 -0.29559 0.12414 16 17 18 19 20 O O V V V Eigenvalues -- -0.39560 -0.34798 0.05456 0.14762 0.15683 1 1 C 1S -0.01652 0.00417 0.00470 -0.08017 0.05217 2 1PX -0.02380 -0.01128 0.00157 -0.07906 0.13542 3 1PY 0.25937 0.22777 0.25095 0.19643 -0.09412 4 1PZ -0.08382 0.59321 0.64117 -0.10661 -0.01802 5 2 H 1S 0.18528 -0.01129 -0.00537 -0.13024 -0.07469 6 3 C 1S 0.01652 0.00417 -0.00469 -0.08017 -0.05221 7 1PX -0.02394 0.01137 0.00146 0.07920 0.13551 8 1PY -0.25936 0.22777 -0.25096 0.19639 0.09410 9 1PZ 0.08379 0.59321 -0.64117 -0.10660 0.01802 10 4 C 1S -0.01461 -0.00832 -0.01450 -0.06331 -0.08405 11 1PX -0.01009 0.04321 0.01587 0.05877 0.19140 12 1PY -0.24038 -0.04444 0.01456 0.47983 0.04917 13 1PZ 0.20884 -0.18217 -0.00405 0.04510 0.08191 14 5 H 1S -0.07312 0.08342 0.03463 -0.01509 -0.15990 15 6 C 1S 0.01459 -0.00832 0.01450 -0.06331 0.08414 16 1PX -0.00997 -0.04323 0.01586 -0.05846 0.19149 17 1PY 0.24041 -0.04442 -0.01457 0.47985 -0.04938 18 1PZ -0.20883 -0.18218 0.00406 0.04503 -0.08199 19 7 H 1S 0.16775 -0.18437 -0.11202 -0.00154 -0.01456 20 8 H 1S -0.16773 -0.18438 0.11203 -0.00154 0.01463 21 9 H 1S 0.07315 0.08344 -0.03464 -0.01506 0.15990 22 10 H 1S -0.18529 -0.01129 0.00538 -0.13024 0.07469 23 11 C 1S 0.00984 0.05003 0.03814 0.11914 -0.14085 24 1PX 0.01356 0.00329 0.05053 0.10701 0.59152 25 1PY 0.24074 0.10041 0.07810 0.34708 0.08180 26 1PZ -0.27837 0.05948 0.03008 0.12199 0.02989 27 12 C 1S -0.00986 0.05002 -0.03813 0.11919 0.14079 28 1PX 0.01341 -0.00321 0.05048 -0.10666 0.59152 29 1PY -0.24074 0.10040 -0.07813 0.34716 -0.08227 30 1PZ 0.27837 0.05949 -0.03007 0.12192 -0.03005 31 13 H 1S 0.28520 -0.01135 0.01891 0.11496 0.07041 32 14 H 1S -0.19560 -0.04043 0.00772 0.07915 0.05659 33 15 H 1S -0.28517 -0.01138 -0.01892 0.11499 -0.07044 34 16 H 1S 0.19569 -0.04041 -0.00771 0.07909 -0.05660 21 22 23 24 25 V V V V V Eigenvalues -- 0.17054 0.17149 0.18698 0.20181 0.21160 1 1 C 1S -0.17017 -0.15863 0.07385 -0.05225 -0.11726 2 1PX -0.12864 -0.20222 0.29164 -0.03370 0.18279 3 1PY 0.31409 0.19929 -0.14488 0.05143 0.09984 4 1PZ -0.09553 -0.13982 -0.00379 -0.03645 0.03572 5 2 H 1S -0.08687 0.05472 -0.13787 0.00774 -0.06885 6 3 C 1S -0.17014 0.15863 -0.07388 -0.05223 0.11723 7 1PX 0.12876 -0.20236 0.29175 0.03370 0.18275 8 1PY 0.31395 -0.19919 0.14475 0.05137 -0.10001 9 1PZ -0.09553 0.13981 0.00378 -0.03650 -0.03568 10 4 C 1S 0.24774 -0.01593 -0.17350 0.05476 0.03051 11 1PX -0.31416 -0.02033 0.25482 -0.20035 0.20716 12 1PY 0.08666 0.48036 0.00060 0.04208 0.00574 13 1PZ -0.27838 -0.00247 0.22551 0.12352 -0.31963 14 5 H 1S 0.03533 0.02096 -0.04012 0.19877 -0.32317 15 6 C 1S 0.24770 0.01592 0.17354 0.05472 -0.03056 16 1PX 0.31418 -0.02064 0.25492 0.20038 0.20714 17 1PY 0.08641 -0.48035 -0.00073 0.04202 -0.00585 18 1PZ -0.27831 0.00255 -0.22547 0.12377 0.31972 19 7 H 1S 0.12128 0.01631 -0.11445 -0.18832 0.31375 20 8 H 1S 0.12127 -0.01634 0.11441 -0.18852 -0.31376 21 9 H 1S 0.03527 -0.02095 0.04016 0.19890 0.32325 22 10 H 1S -0.08691 -0.05470 0.13785 0.00773 0.06893 23 11 C 1S -0.09818 0.15204 0.24532 -0.02930 0.03629 24 1PX -0.05678 0.06147 -0.24281 -0.00054 -0.10921 25 1PY -0.18633 0.31349 0.23934 -0.16201 0.06187 26 1PZ -0.13532 0.10167 0.15210 0.33682 -0.16195 27 12 C 1S -0.09823 -0.15203 -0.24533 -0.02923 -0.03631 28 1PX 0.05648 0.06128 -0.24298 0.00053 -0.10919 29 1PY -0.18639 -0.31357 -0.23929 -0.16185 -0.06164 30 1PZ -0.13527 -0.10154 -0.15186 0.33705 0.16173 31 13 H 1S 0.04915 -0.06298 0.02724 -0.31427 -0.15286 32 14 H 1S -0.09956 -0.00921 -0.09241 0.34290 0.14555 33 15 H 1S 0.04916 0.06292 -0.02734 -0.31414 0.15312 34 16 H 1S -0.09955 0.00925 0.09255 0.34278 -0.14578 26 27 28 29 30 V V V V V Eigenvalues -- 0.21381 0.22908 0.23239 0.23273 0.23831 1 1 C 1S -0.13038 0.39290 -0.16212 0.20820 -0.24356 2 1PX -0.08660 -0.20403 -0.12585 -0.08603 -0.22247 3 1PY -0.09338 0.00973 -0.15041 0.15557 -0.10041 4 1PZ 0.01976 -0.00660 0.08272 -0.03336 0.03346 5 2 H 1S 0.22090 -0.20395 0.29631 -0.22628 0.35001 6 3 C 1S -0.13045 -0.39290 -0.16053 -0.20944 -0.24353 7 1PX 0.08647 -0.20403 0.12644 -0.08515 0.22241 8 1PY -0.09337 -0.00963 -0.14945 -0.15663 -0.10048 9 1PZ 0.01979 0.00661 0.08252 0.03394 0.03345 10 4 C 1S -0.05962 -0.23110 -0.20946 -0.09424 0.27124 11 1PX -0.24832 -0.01820 -0.00722 0.01961 0.14906 12 1PY 0.01111 -0.05744 0.02105 0.02109 0.12597 13 1PZ 0.23828 0.01995 -0.26729 -0.20279 0.03110 14 5 H 1S 0.34559 0.18215 0.05337 -0.00935 -0.27963 15 6 C 1S -0.05958 0.23105 -0.21022 0.09279 0.27123 16 1PX 0.24821 -0.01823 0.00711 0.01964 -0.14898 17 1PY 0.01098 0.05742 0.02113 -0.02085 0.12610 18 1PZ 0.23811 -0.02007 -0.26871 0.20096 0.03103 19 7 H 1S -0.21048 0.13330 0.35523 0.24375 -0.18403 20 8 H 1S -0.21029 -0.13316 0.35699 -0.24131 -0.18399 21 9 H 1S 0.34541 -0.18221 0.05334 0.00975 -0.27963 22 10 H 1S 0.22088 0.20398 0.29471 0.22850 0.34994 23 11 C 1S -0.08495 0.01248 -0.12953 0.06819 0.09832 24 1PX -0.02646 0.01276 -0.06025 0.00880 0.04538 25 1PY 0.12508 0.17350 0.07190 -0.15203 -0.06926 26 1PZ -0.18002 -0.21392 0.14113 0.31322 -0.00794 27 12 C 1S -0.08495 -0.01253 -0.12910 -0.06903 0.09842 28 1PX 0.02655 0.01275 0.06023 0.00920 -0.04544 29 1PY 0.12497 -0.17343 0.07094 0.15244 -0.06933 30 1PZ -0.18007 0.21399 0.14329 -0.31228 -0.00784 31 13 H 1S 0.26115 -0.21126 0.05992 0.31486 -0.10040 32 14 H 1S -0.08805 0.18187 0.21522 -0.19379 -0.07855 33 15 H 1S 0.26115 0.21130 0.06206 -0.31447 -0.10024 34 16 H 1S -0.08806 -0.18182 0.21380 0.19524 -0.07852 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24076 0.24222 0.24733 1 1 C 1S -0.15815 -0.03379 -0.01320 0.18138 2 1PX 0.37871 -0.02174 -0.12949 -0.11785 3 1PY 0.23010 -0.04794 -0.17803 0.23123 4 1PZ -0.10195 0.00957 0.05952 -0.11383 5 2 H 1S -0.24667 0.06137 0.19757 -0.23399 6 3 C 1S 0.15817 -0.03367 0.01317 -0.18138 7 1PX 0.37854 0.02203 -0.12935 -0.11800 8 1PY -0.23028 -0.04812 0.17808 -0.23115 9 1PZ 0.10197 0.00966 -0.05953 0.11382 10 4 C 1S -0.05590 -0.21773 -0.07641 0.33549 11 1PX -0.25460 -0.09298 0.07622 0.11361 12 1PY 0.03721 0.10063 0.04178 0.02319 13 1PZ 0.04033 -0.02406 0.00435 0.12170 14 5 H 1S 0.24303 0.19924 -0.00379 -0.23999 15 6 C 1S 0.05613 -0.21768 0.07640 -0.33545 16 1PX -0.25471 0.09283 0.07618 0.11360 17 1PY -0.03711 0.10057 -0.04178 -0.02327 18 1PZ -0.04030 -0.02413 -0.00432 -0.12165 19 7 H 1S 0.00123 0.15595 0.05166 -0.29522 20 8 H 1S -0.00143 0.15598 -0.05167 0.29516 21 9 H 1S -0.24322 0.19902 0.00379 0.23996 22 10 H 1S 0.24662 0.06158 -0.19752 0.23398 23 11 C 1S 0.10535 0.34482 0.38809 0.08204 24 1PX 0.07531 0.21069 0.03837 -0.04313 25 1PY -0.08603 -0.10861 -0.14595 -0.10596 26 1PZ -0.10471 -0.04391 -0.09313 -0.09974 27 12 C 1S -0.10556 0.34487 -0.38796 -0.08199 28 1PX 0.07551 -0.21072 0.03839 -0.04307 29 1PY 0.08606 -0.10853 0.14592 0.10598 30 1PZ 0.10470 -0.04374 0.09305 0.09972 31 13 H 1S 0.08616 -0.30034 0.29641 0.04679 32 14 H 1S 0.18645 -0.30705 0.35040 0.12071 33 15 H 1S -0.08599 -0.30026 -0.29652 -0.04684 34 16 H 1S -0.18625 -0.30710 -0.35053 -0.12076 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11046 2 1PX 0.04355 1.00392 3 1PY 0.04576 0.03271 1.02296 4 1PZ -0.01437 -0.01150 -0.00458 1.01884 5 2 H 1S 0.57466 0.43748 0.61858 -0.24765 0.86556 6 3 C 1S 0.32316 -0.50974 -0.00796 0.00504 -0.01880 7 1PX 0.50974 -0.60682 0.00375 -0.00278 -0.02015 8 1PY -0.00828 -0.00325 0.24333 0.28806 0.00331 9 1PZ 0.00509 0.00283 0.28805 0.86017 -0.00427 10 4 C 1S 0.22992 0.20311 -0.35831 0.13322 -0.01888 11 1PX -0.24841 -0.11676 0.32200 -0.12534 0.01355 12 1PY 0.37790 0.31540 -0.41282 0.23322 -0.02382 13 1PZ -0.16568 -0.13473 0.24950 0.05275 0.01790 14 5 H 1S -0.00724 0.00195 0.00106 -0.01395 -0.01609 15 6 C 1S -0.00181 0.00740 0.00461 -0.01142 0.04484 16 1PX -0.01015 0.01830 -0.01266 -0.00676 0.04398 17 1PY -0.00053 0.02200 0.00502 -0.01794 0.06669 18 1PZ -0.00515 -0.00481 -0.02456 -0.05537 -0.02624 19 7 H 1S 0.00336 -0.00173 0.01643 0.03731 0.02895 20 8 H 1S 0.00114 -0.00493 -0.03779 -0.10154 0.00243 21 9 H 1S 0.03709 -0.04661 0.01253 0.03482 -0.01149 22 10 H 1S -0.01880 0.02015 0.00330 -0.00427 -0.01336 23 11 C 1S 0.00013 0.00307 0.00373 0.00259 0.02591 24 1PX 0.00203 0.00738 0.00883 -0.00273 0.01896 25 1PY -0.00616 -0.01056 0.00683 -0.02782 0.04537 26 1PZ 0.00738 0.00777 -0.00026 -0.00139 0.01615 27 12 C 1S -0.02028 0.00322 0.02850 0.02946 0.00835 28 1PX -0.01353 -0.01648 0.00883 -0.03436 0.00372 29 1PY -0.01405 0.01083 0.02866 0.06096 0.00452 30 1PZ -0.00570 0.00518 0.01156 0.02084 0.00274 31 13 H 1S 0.00627 -0.00188 -0.00820 -0.01382 0.00729 32 14 H 1S 0.00354 0.00110 -0.00624 -0.00641 0.00265 33 15 H 1S 0.03574 0.02682 -0.04316 0.01995 -0.00913 34 16 H 1S 0.00025 -0.00010 0.00385 0.01051 0.00306 6 7 8 9 10 6 3 C 1S 1.11046 7 1PX -0.04352 1.00388 8 1PY 0.04579 -0.03270 1.02300 9 1PZ -0.01437 0.01150 -0.00459 1.01883 10 4 C 1S -0.00181 -0.00740 0.00461 -0.01142 1.08170 11 1PX 0.01015 0.01830 0.01266 0.00676 0.04107 12 1PY -0.00054 -0.02201 0.00502 -0.01794 -0.00491 13 1PZ -0.00515 0.00480 -0.02456 -0.05537 0.02504 14 5 H 1S 0.03709 0.04661 0.01250 0.03481 0.51147 15 6 C 1S 0.22992 -0.20334 -0.35818 0.13321 -0.02938 16 1PX 0.24867 -0.11719 -0.32222 0.12549 -0.02116 17 1PY 0.37773 -0.31559 -0.41239 0.23312 0.00266 18 1PZ -0.16568 0.13489 0.24942 0.05276 0.01225 19 7 H 1S 0.00114 0.00491 -0.03779 -0.10153 0.50143 20 8 H 1S 0.00336 0.00174 0.01643 0.03731 0.00348 21 9 H 1S -0.00723 -0.00195 0.00106 -0.01395 0.01014 22 10 H 1S 0.57466 -0.43708 0.61885 -0.24769 0.04484 23 11 C 1S -0.02028 -0.00320 0.02851 0.02946 0.19921 24 1PX 0.01353 -0.01650 -0.00881 0.03440 0.15652 25 1PY -0.01405 -0.01081 0.02867 0.06094 0.38531 26 1PZ -0.00570 -0.00518 0.01157 0.02084 0.14139 27 12 C 1S 0.00014 -0.00307 0.00373 0.00259 -0.00054 28 1PX -0.00204 0.00738 -0.00883 0.00271 -0.00423 29 1PY -0.00616 0.01056 0.00684 -0.02782 -0.00698 30 1PZ 0.00737 -0.00777 -0.00026 -0.00139 -0.00335 31 13 H 1S 0.03573 -0.02684 -0.04314 0.01995 0.01893 32 14 H 1S 0.00027 0.00009 0.00384 0.01053 0.01979 33 15 H 1S 0.00628 0.00187 -0.00821 -0.01382 -0.00896 34 16 H 1S 0.00354 -0.00110 -0.00624 -0.00641 0.00069 11 12 13 14 15 11 1PX 1.07145 12 1PY 0.00384 0.98622 13 1PZ -0.04291 -0.00279 1.11543 14 5 H 1S 0.79760 0.02508 -0.27139 0.87131 15 6 C 1S 0.02116 0.00264 0.01226 0.01014 1.08170 16 1PX 0.01069 0.00006 0.01696 0.00500 -0.04107 17 1PY -0.00010 -0.05052 -0.00203 -0.00097 -0.00488 18 1PZ -0.01696 -0.00201 -0.01505 -0.00292 0.02503 19 7 H 1S -0.02137 0.00089 0.84194 0.01886 0.00348 20 8 H 1S -0.00802 0.00100 0.00666 -0.00152 0.50143 21 9 H 1S -0.00500 -0.00097 -0.00292 0.00441 0.51147 22 10 H 1S -0.04394 0.06672 -0.02624 -0.01149 -0.01888 23 11 C 1S -0.20423 -0.36124 -0.14445 -0.01076 -0.00054 24 1PX -0.05096 -0.26639 -0.10276 0.00513 0.00422 25 1PY -0.31305 -0.51628 -0.23131 -0.01093 -0.00698 26 1PZ -0.11278 -0.23047 -0.01710 -0.00138 -0.00334 27 12 C 1S 0.01077 -0.00220 -0.00862 0.03545 0.19921 28 1PX 0.02268 0.02053 0.00404 0.05783 -0.15628 29 1PY -0.00528 0.00907 -0.00309 0.00789 0.38544 30 1PZ -0.00220 0.00410 -0.00143 0.00441 0.14131 31 13 H 1S -0.01656 -0.03112 -0.01248 -0.00553 -0.00896 32 14 H 1S -0.01593 -0.03127 -0.00801 -0.00589 0.00068 33 15 H 1S 0.00884 0.00103 0.00197 0.00846 0.01895 34 16 H 1S -0.00157 0.00514 0.00737 -0.01529 0.01977 16 17 18 19 20 16 1PX 1.07143 17 1PY -0.00389 0.98622 18 1PZ 0.04290 -0.00281 1.11544 19 7 H 1S 0.00802 0.00100 0.00666 0.85915 20 8 H 1S 0.02124 0.00096 0.84195 0.02293 0.85915 21 9 H 1S -0.79755 0.02555 -0.27151 -0.00153 0.01886 22 10 H 1S -0.01357 -0.02380 0.01790 0.00243 0.02894 23 11 C 1S -0.01077 -0.00219 -0.00861 0.00243 -0.00612 24 1PX 0.02267 -0.02054 -0.00404 -0.00127 -0.00555 25 1PY 0.00527 0.00908 -0.00309 0.00140 -0.01069 26 1PZ 0.00220 0.00409 -0.00144 -0.00916 -0.00308 27 12 C 1S 0.20403 -0.36138 -0.14438 -0.00613 0.00243 28 1PX -0.05062 0.26612 0.10257 0.00552 0.00126 29 1PY 0.31281 -0.51672 -0.23127 -0.01069 0.00139 30 1PZ 0.11258 -0.23042 -0.01702 -0.00308 -0.00915 31 13 H 1S -0.00884 0.00104 0.00197 0.00427 -0.01782 32 14 H 1S 0.00157 0.00514 0.00737 0.00222 0.05905 33 15 H 1S 0.01655 -0.03116 -0.01248 -0.01781 0.00427 34 16 H 1S 0.01590 -0.03125 -0.00800 0.05906 0.00222 21 22 23 24 25 21 9 H 1S 0.87131 22 10 H 1S -0.01609 0.86556 23 11 C 1S 0.03545 0.00835 1.08718 24 1PX -0.05781 -0.00372 0.02005 0.99636 25 1PY 0.00792 0.00452 -0.03535 -0.02849 1.03167 26 1PZ 0.00442 0.00275 -0.01240 -0.01256 -0.03484 27 12 C 1S -0.01076 0.02592 0.20388 -0.44195 0.03429 28 1PX -0.00514 -0.01894 0.44198 -0.74197 0.02807 29 1PY -0.01093 0.04539 0.03406 -0.02763 0.09330 30 1PZ -0.00138 0.01614 0.01645 -0.01583 0.01109 31 13 H 1S 0.00848 -0.00913 -0.00769 0.00788 -0.00521 32 14 H 1S -0.01530 0.00305 -0.00658 0.00445 -0.00799 33 15 H 1S -0.00553 0.00729 0.50940 0.26704 -0.62769 34 16 H 1S -0.00589 0.00265 0.50539 0.25523 -0.12634 26 27 28 29 30 26 1PZ 1.12818 27 12 C 1S 0.01655 1.08718 28 1PX 0.01603 -0.02007 0.99640 29 1PY 0.01108 -0.03534 0.02850 1.03162 30 1PZ 0.06651 -0.01239 0.01256 -0.03483 1.12819 31 13 H 1S -0.00928 0.50940 -0.26727 -0.62739 0.50096 32 14 H 1S 0.00297 0.50540 -0.25547 -0.12646 -0.79921 33 15 H 1S 0.50070 -0.00770 -0.00788 -0.00522 -0.00928 34 16 H 1S -0.79930 -0.00657 -0.00445 -0.00798 0.00298 31 32 33 34 31 13 H 1S 0.87779 32 14 H 1S 0.01494 0.87182 33 15 H 1S -0.02390 0.03840 0.87779 34 16 H 1S 0.03843 -0.02358 0.01494 0.87182 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11046 2 1PX 0.00000 1.00392 3 1PY 0.00000 0.00000 1.02296 4 1PZ 0.00000 0.00000 0.00000 1.01884 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86556 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.11046 7 1PX 0.00000 1.00388 8 1PY 0.00000 0.00000 1.02300 9 1PZ 0.00000 0.00000 0.00000 1.01883 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.08170 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.07145 12 1PY 0.00000 0.98622 13 1PZ 0.00000 0.00000 1.11543 14 5 H 1S 0.00000 0.00000 0.00000 0.87131 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.08170 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.07143 17 1PY 0.00000 0.98622 18 1PZ 0.00000 0.00000 1.11544 19 7 H 1S 0.00000 0.00000 0.00000 0.85915 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85915 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.87131 22 10 H 1S 0.00000 0.86556 23 11 C 1S 0.00000 0.00000 1.08718 24 1PX 0.00000 0.00000 0.00000 0.99636 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03167 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.12818 27 12 C 1S 0.00000 1.08718 28 1PX 0.00000 0.00000 0.99640 29 1PY 0.00000 0.00000 0.00000 1.03162 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.12819 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.87779 32 14 H 1S 0.00000 0.87182 33 15 H 1S 0.00000 0.00000 0.87779 34 16 H 1S 0.00000 0.00000 0.00000 0.87182 Gross orbital populations: 1 1 1 C 1S 1.11046 2 1PX 1.00392 3 1PY 1.02296 4 1PZ 1.01884 5 2 H 1S 0.86556 6 3 C 1S 1.11046 7 1PX 1.00388 8 1PY 1.02300 9 1PZ 1.01883 10 4 C 1S 1.08170 11 1PX 1.07145 12 1PY 0.98622 13 1PZ 1.11543 14 5 H 1S 0.87131 15 6 C 1S 1.08170 16 1PX 1.07143 17 1PY 0.98622 18 1PZ 1.11544 19 7 H 1S 0.85915 20 8 H 1S 0.85915 21 9 H 1S 0.87131 22 10 H 1S 0.86556 23 11 C 1S 1.08718 24 1PX 0.99636 25 1PY 1.03167 26 1PZ 1.12818 27 12 C 1S 1.08718 28 1PX 0.99640 29 1PY 1.03162 30 1PZ 1.12819 31 13 H 1S 0.87779 32 14 H 1S 0.87182 33 15 H 1S 0.87779 34 16 H 1S 0.87182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156180 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865564 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156175 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254791 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871306 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.254791 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.859149 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859150 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871305 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865565 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243398 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243399 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.877793 0.000000 0.000000 0.000000 14 H 0.000000 0.871822 0.000000 0.000000 15 H 0.000000 0.000000 0.877794 0.000000 16 H 0.000000 0.000000 0.000000 0.871818 Mulliken charges: 1 1 C -0.156180 2 H 0.134436 3 C -0.156175 4 C -0.254791 5 H 0.128694 6 C -0.254791 7 H 0.140851 8 H 0.140850 9 H 0.128695 10 H 0.134435 11 C -0.243398 12 C -0.243399 13 H 0.122207 14 H 0.128178 15 H 0.122206 16 H 0.128182 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021744 3 C -0.021740 4 C 0.014755 6 C 0.014753 11 C 0.006991 12 C 0.006985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.4674 Z= 0.2186 Tot= 0.5160 N-N= 1.464673580811D+02 E-N=-2.510022098024D+02 KE=-2.116446027680D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074422 -1.101762 2 O -0.947594 -0.976022 3 O -0.945316 -0.963985 4 O -0.796625 -0.808127 5 O -0.758694 -0.774660 6 O -0.624868 -0.660269 7 O -0.616112 -0.612703 8 O -0.592624 -0.598288 9 O -0.513332 -0.470866 10 O -0.499004 -0.526543 11 O -0.495647 -0.489366 12 O -0.471677 -0.475177 13 O -0.469718 -0.482285 14 O -0.420037 -0.428997 15 O -0.416549 -0.418336 16 O -0.395601 -0.424621 17 O -0.347984 -0.370224 18 V 0.054564 -0.251920 19 V 0.147619 -0.186533 20 V 0.156833 -0.183988 21 V 0.170538 -0.193608 22 V 0.171492 -0.167380 23 V 0.186977 -0.185638 24 V 0.201813 -0.242798 25 V 0.211602 -0.222584 26 V 0.213812 -0.234897 27 V 0.229084 -0.222811 28 V 0.232394 -0.227690 29 V 0.232734 -0.215911 30 V 0.238311 -0.227115 31 V 0.240657 -0.175026 32 V 0.240760 -0.235223 33 V 0.242216 -0.233290 34 V 0.247332 -0.211122 Total kinetic energy from orbitals=-2.116446027680D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RPM6|ZDO|C6H10|JD2615|08-Mar-2018| 0||# opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint||Title Card Required||0,1|C,-1.2613518589,0.66 89161394,-0.2492438928|H,-2.0787198504,1.2644756681,-0.6404876542|C,-1 .2614386268,-0.668693364,-0.2493089132|C,-0.089354379,1.4144790556,0.3 177429813|H,-0.1017291747,2.4745167665,0.0021624121|C,-0.0895727257,-1 .4144846239,0.31764762|H,-0.1759619849,1.4233959781,1.4252343836|H,-0. 1762994801,-1.4235685692,1.4251304347|H,-0.1020666213,-2.4744726893,0. 0019009066|H,-2.0788868776,-1.2641043579,-0.6406141918|C,1.2490705356, 0.7702699676,-0.088568262|C,1.249012528,-0.7704300015,-0.0883950887|H, 2.0449619214,-1.1421078544,0.5832091784|H,1.5168053924,-1.1253965436,- 1.1028835695|H,2.0452572678,1.1420411816,0.5827010458|H,1.5165589343,1 .124998247,-1.1032213904||Version=EM64W-G09RevD.01|State=1-A|HF=-0.001 7803|RMSD=8.376e-009|RMSF=5.517e-007|Dipole=0.1777901,-0.0000398,0.097 9893|PG=C01 [X(C6H10)]||@ WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 15:08:39 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 1\Product_opt_1_eclipsed.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2613518589,0.6689161394,-0.2492438928 H,0,-2.0787198504,1.2644756681,-0.6404876542 C,0,-1.2614386268,-0.668693364,-0.2493089132 C,0,-0.089354379,1.4144790556,0.3177429813 H,0,-0.1017291747,2.4745167665,0.0021624121 C,0,-0.0895727257,-1.4144846239,0.31764762 H,0,-0.1759619849,1.4233959781,1.4252343836 H,0,-0.1762994801,-1.4235685692,1.4251304347 H,0,-0.1020666213,-2.4744726893,0.0019009066 H,0,-2.0788868776,-1.2641043579,-0.6406141918 C,0,1.2490705356,0.7702699676,-0.088568262 C,0,1.249012528,-0.7704300015,-0.0883950887 H,0,2.0449619214,-1.1421078544,0.5832091784 H,0,1.5168053924,-1.1253965436,-1.1028835695 H,0,2.0452572678,1.1420411816,0.5827010458 H,0,1.5165589343,1.124998247,-1.1032213904 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0844 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3376 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5003 calculate D2E/DX2 analytically ! ! R4 R(3,6) 1.5003 calculate D2E/DX2 analytically ! ! R5 R(3,10) 1.0844 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.1061 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.1109 calculate D2E/DX2 analytically ! ! R8 R(4,11) 1.54 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.1109 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.1061 calculate D2E/DX2 analytically ! ! R11 R(6,12) 1.54 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.5407 calculate D2E/DX2 analytically ! ! R13 R(11,15) 1.1058 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.1077 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1058 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1077 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.3092 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 116.8881 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.8024 calculate D2E/DX2 analytically ! ! A4 A(1,3,6) 119.8033 calculate D2E/DX2 analytically ! ! A5 A(1,3,10) 123.3088 calculate D2E/DX2 analytically ! ! A6 A(6,3,10) 116.8874 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 111.0811 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 108.6532 calculate D2E/DX2 analytically ! ! A9 A(1,4,11) 111.7986 calculate D2E/DX2 analytically ! ! A10 A(5,4,7) 106.0139 calculate D2E/DX2 analytically ! ! A11 A(5,4,11) 109.5943 calculate D2E/DX2 analytically ! ! A12 A(7,4,11) 109.5209 calculate D2E/DX2 analytically ! ! A13 A(3,6,8) 108.6517 calculate D2E/DX2 analytically ! ! A14 A(3,6,9) 111.0804 calculate D2E/DX2 analytically ! ! A15 A(3,6,12) 111.8024 calculate D2E/DX2 analytically ! ! A16 A(8,6,9) 106.0135 calculate D2E/DX2 analytically ! ! A17 A(8,6,12) 109.52 calculate D2E/DX2 analytically ! ! A18 A(9,6,12) 109.5937 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 114.7252 calculate D2E/DX2 analytically ! ! A20 A(4,11,15) 108.9645 calculate D2E/DX2 analytically ! ! A21 A(4,11,16) 108.5183 calculate D2E/DX2 analytically ! ! A22 A(12,11,15) 109.6436 calculate D2E/DX2 analytically ! ! A23 A(12,11,16) 108.6849 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 105.9344 calculate D2E/DX2 analytically ! ! A25 A(6,12,11) 114.7266 calculate D2E/DX2 analytically ! ! A26 A(6,12,13) 108.9634 calculate D2E/DX2 analytically ! ! A27 A(6,12,14) 108.5187 calculate D2E/DX2 analytically ! ! A28 A(11,12,13) 109.6435 calculate D2E/DX2 analytically ! ! A29 A(11,12,14) 108.6844 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.9342 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,6) -179.7608 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,10) 0.0001 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,6) 0.0023 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,10) 179.7633 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) -15.8895 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) 100.3536 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,11) -138.6593 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,5) 164.3325 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,7) -79.4244 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,11) 41.5626 calculate D2E/DX2 analytically ! ! D11 D(1,3,6,8) 79.4295 calculate D2E/DX2 analytically ! ! D12 D(1,3,6,9) -164.3292 calculate D2E/DX2 analytically ! ! D13 D(1,3,6,12) -41.558 calculate D2E/DX2 analytically ! ! D14 D(10,3,6,8) -100.3465 calculate D2E/DX2 analytically ! ! D15 D(10,3,6,9) 15.8948 calculate D2E/DX2 analytically ! ! D16 D(10,3,6,12) 138.666 calculate D2E/DX2 analytically ! ! D17 D(1,4,11,12) -39.3417 calculate D2E/DX2 analytically ! ! D18 D(1,4,11,15) -162.6796 calculate D2E/DX2 analytically ! ! D19 D(1,4,11,16) 82.407 calculate D2E/DX2 analytically ! ! D20 D(5,4,11,12) -162.954 calculate D2E/DX2 analytically ! ! D21 D(5,4,11,15) 73.7081 calculate D2E/DX2 analytically ! ! D22 D(5,4,11,16) -41.2053 calculate D2E/DX2 analytically ! ! D23 D(7,4,11,12) 81.1405 calculate D2E/DX2 analytically ! ! D24 D(7,4,11,15) -42.1975 calculate D2E/DX2 analytically ! ! D25 D(7,4,11,16) -157.1108 calculate D2E/DX2 analytically ! ! D26 D(3,6,12,11) 39.3161 calculate D2E/DX2 analytically ! ! D27 D(3,6,12,13) 162.6541 calculate D2E/DX2 analytically ! ! D28 D(3,6,12,14) -82.4332 calculate D2E/DX2 analytically ! ! D29 D(8,6,12,11) -81.1661 calculate D2E/DX2 analytically ! ! D30 D(8,6,12,13) 42.1719 calculate D2E/DX2 analytically ! ! D31 D(8,6,12,14) 157.0846 calculate D2E/DX2 analytically ! ! D32 D(9,6,12,11) 162.9297 calculate D2E/DX2 analytically ! ! D33 D(9,6,12,13) -73.7323 calculate D2E/DX2 analytically ! ! D34 D(9,6,12,14) 41.1804 calculate D2E/DX2 analytically ! ! D35 D(4,11,12,6) 0.0175 calculate D2E/DX2 analytically ! ! D36 D(4,11,12,13) -122.9558 calculate D2E/DX2 analytically ! ! D37 D(4,11,12,14) 121.6766 calculate D2E/DX2 analytically ! ! D38 D(15,11,12,6) 122.9914 calculate D2E/DX2 analytically ! ! D39 D(15,11,12,13) 0.018 calculate D2E/DX2 analytically ! ! D40 D(15,11,12,14) -115.3495 calculate D2E/DX2 analytically ! ! D41 D(16,11,12,6) -121.6404 calculate D2E/DX2 analytically ! ! D42 D(16,11,12,13) 115.3862 calculate D2E/DX2 analytically ! ! D43 D(16,11,12,14) 0.0187 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261352 0.668916 -0.249244 2 1 0 -2.078720 1.264476 -0.640488 3 6 0 -1.261439 -0.668693 -0.249309 4 6 0 -0.089354 1.414479 0.317743 5 1 0 -0.101729 2.474517 0.002162 6 6 0 -0.089573 -1.414485 0.317648 7 1 0 -0.175962 1.423396 1.425234 8 1 0 -0.176299 -1.423569 1.425130 9 1 0 -0.102067 -2.474473 0.001901 10 1 0 -2.078887 -1.264104 -0.640614 11 6 0 1.249071 0.770270 -0.088568 12 6 0 1.249013 -0.770430 -0.088395 13 1 0 2.044962 -1.142108 0.583209 14 1 0 1.516805 -1.125397 -1.102884 15 1 0 2.045257 1.142041 0.582701 16 1 0 1.516559 1.124998 -1.103221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084368 0.000000 3 C 1.337610 2.134974 0.000000 4 C 1.500305 2.213206 2.456611 0.000000 5 H 2.160584 2.405346 3.359752 1.106085 0.000000 6 C 2.456622 3.471535 1.500305 2.828964 3.901796 7 H 2.133351 2.812997 2.891227 1.110908 1.770734 8 H 2.891256 3.887359 2.133333 3.047684 4.150358 9 H 3.359748 4.277798 2.160576 3.901777 4.948989 10 H 2.134971 2.528580 1.084369 3.471527 4.277803 11 C 2.517600 3.409258 2.898122 1.539960 2.176545 12 C 2.898192 3.939473 2.517659 2.594225 3.516018 13 H 3.860634 4.928877 3.442309 3.340945 4.245689 14 H 3.415614 4.342016 2.942075 3.323988 4.098799 15 H 3.442331 4.303297 3.860730 2.168177 2.592695 16 H 2.941781 3.627617 3.415226 2.163769 2.379481 6 7 8 9 10 6 C 0.000000 7 H 3.047586 0.000000 8 H 1.110911 2.846965 0.000000 9 H 1.106086 4.150267 1.770732 0.000000 10 H 2.213199 3.887353 2.812929 2.405335 0.000000 11 C 2.594249 2.179195 3.022564 3.515979 3.939382 12 C 1.539963 3.022333 2.179189 2.176541 3.409336 13 H 2.168167 3.496186 2.392081 2.592845 4.303342 14 H 2.163777 3.969028 3.057183 2.379349 3.627938 15 H 3.341194 2.392245 3.496764 4.245881 4.928955 16 H 3.323778 3.057247 3.969071 4.098467 4.341549 11 12 13 14 15 11 C 0.000000 12 C 1.540700 0.000000 13 H 2.177594 1.105772 0.000000 14 H 2.166580 1.107656 1.766957 0.000000 15 H 1.105771 2.177595 2.284149 2.874323 0.000000 16 H 1.107657 2.166588 2.874548 2.250395 1.766960 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669224 1.301109 -0.169900 2 1 0 1.264984 2.142423 -0.506222 3 6 0 -0.668386 1.301518 -0.169960 4 6 0 1.414499 0.093997 0.318325 5 1 0 2.474544 0.126966 0.004256 6 6 0 -1.414465 0.094895 0.318241 7 1 0 1.423417 0.107159 1.429120 8 1 0 -1.423547 0.108181 1.429035 9 1 0 -2.474445 0.128499 0.004011 10 1 0 -1.263596 2.143201 -0.506340 11 6 0 0.769978 -1.214468 -0.175626 12 6 0 -0.770722 -1.214054 -0.175451 13 1 0 -1.142600 -2.052595 0.442034 14 1 0 -1.125735 -1.414073 -1.205431 15 1 0 1.141549 -2.053400 0.441510 16 1 0 1.124660 -1.414342 -1.205750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6093066 4.6009406 2.5804411 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.264649707544 2.458738913157 -0.321063839061 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 2.390473750632 4.048593160017 -0.956620268640 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 C3 Shell 3 SP 6 bf 6 - 9 -1.263065813759 2.459513055948 -0.321178422284 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 10 - 13 2.673014806217 0.177628701928 0.601547640782 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 14 - 14 4.676211339062 0.239930995949 0.008041811438 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 15 - 18 -2.672951534965 0.179326388193 0.601389141813 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 19 - 19 2.689868927997 0.202500252113 2.700645379820 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.690114068872 0.204431783729 2.700485543088 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 -4.676022941423 0.242828799622 0.007580439160 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 -2.387849788807 4.050062694683 -0.956843333148 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 1.455047785330 -2.295011926523 -0.331885387321 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 C12 Shell 12 SP 6 bf 27 - 30 -1.456453105913 -2.294230322885 -0.331554859565 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -2.159201428579 -3.878842358439 0.835323591479 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.127330579835 -2.672211601574 -2.277935377184 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.157214457074 -3.880364437660 0.834333373620 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 2.125299266028 -2.672718147347 -2.278536805810 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 146.4673580811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 1\Product_opt_1_eclipsed.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178028150842E-02 A.U. after 2 cycles NFock= 1 Conv=0.91D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.62D-01 Max=3.20D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-02 Max=1.85D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.90D-03 Max=5.36D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.00D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.04D-04 Max=4.70D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.75D-05 Max=9.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=9.79D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.70D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.17D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=1.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07442 -0.94759 -0.94532 -0.79662 -0.75869 Alpha occ. eigenvalues -- -0.62487 -0.61611 -0.59262 -0.51333 -0.49900 Alpha occ. eigenvalues -- -0.49565 -0.47168 -0.46972 -0.42004 -0.41655 Alpha occ. eigenvalues -- -0.39560 -0.34798 Alpha virt. eigenvalues -- 0.05456 0.14762 0.15683 0.17054 0.17149 Alpha virt. eigenvalues -- 0.18698 0.20181 0.21160 0.21381 0.22908 Alpha virt. eigenvalues -- 0.23239 0.23273 0.23831 0.24066 0.24076 Alpha virt. eigenvalues -- 0.24222 0.24733 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07442 -0.94759 -0.94532 -0.79662 -0.75869 1 1 C 1S 0.35190 -0.19887 0.43319 -0.20259 0.28112 2 1PX -0.07199 -0.15571 -0.13513 0.20379 0.20604 3 1PY -0.09512 0.07847 0.05045 -0.16654 0.01365 4 1PZ 0.02968 -0.02938 0.00073 0.09576 0.01265 5 2 H 1S 0.10932 -0.10024 0.18329 -0.11820 0.20148 6 3 C 1S 0.35190 0.19875 0.43325 -0.20261 -0.28109 7 1PX 0.07193 -0.15581 0.13511 -0.20388 0.20606 8 1PY -0.09516 -0.07838 0.05035 -0.16641 -0.01374 9 1PZ 0.02968 0.02937 0.00075 0.09574 -0.01263 10 4 C 1S 0.35647 -0.46430 0.01527 0.36648 0.07360 11 1PX -0.09270 -0.02194 -0.02412 0.11413 0.00745 12 1PY -0.00578 0.00878 0.18620 0.01409 0.27945 13 1PZ -0.03729 0.02470 -0.00127 0.08375 0.01304 14 5 H 1S 0.12781 -0.22539 -0.00171 0.21365 0.03998 15 6 C 1S 0.35646 0.46431 0.01540 0.36645 -0.07363 16 1PX 0.09269 -0.02195 0.02423 -0.11412 0.00729 17 1PY -0.00583 -0.00882 0.18619 0.01415 -0.27946 18 1PZ -0.03728 -0.02469 -0.00129 0.08373 -0.01299 19 7 H 1S 0.14653 -0.19399 0.00660 0.21341 0.04102 20 8 H 1S 0.14653 0.19400 0.00666 0.21340 -0.04102 21 9 H 1S 0.12781 0.22540 -0.00164 0.21363 -0.04000 22 10 H 1S 0.10932 0.10019 0.18332 -0.11821 -0.20146 23 11 C 1S 0.35636 -0.24372 -0.38386 -0.19726 -0.34951 24 1PX -0.04847 -0.14713 0.07133 0.14554 -0.18696 25 1PY 0.07677 -0.07743 0.06879 0.15982 0.06300 26 1PZ 0.02015 -0.02738 0.00586 0.09193 0.00557 27 12 C 1S 0.35635 0.24383 -0.38380 -0.19724 0.34951 28 1PX 0.04852 -0.14706 -0.07132 -0.14544 -0.18700 29 1PY 0.07674 0.07750 0.06885 0.15991 -0.06292 30 1PZ 0.02013 0.02737 0.00588 0.09192 -0.00550 31 13 H 1S 0.13563 0.11430 -0.18865 -0.10173 0.22129 32 14 H 1S 0.14208 0.11451 -0.17205 -0.12807 0.20121 33 15 H 1S 0.13563 -0.11425 -0.18869 -0.10175 -0.22128 34 16 H 1S 0.14209 -0.11446 -0.17206 -0.12808 -0.20121 6 7 8 9 10 O O O O O Eigenvalues -- -0.62487 -0.61611 -0.59262 -0.51333 -0.49900 1 1 C 1S 0.26384 0.02194 0.01153 0.01730 0.08309 2 1PX 0.17559 0.23110 -0.07563 0.27989 0.03419 3 1PY 0.11919 0.29515 0.19256 -0.08339 0.07515 4 1PZ -0.07910 -0.13932 0.07344 0.21889 0.04500 5 2 H 1S 0.27124 0.27287 0.06113 0.02862 0.09397 6 3 C 1S -0.26385 0.02206 0.01140 0.01725 -0.08310 7 1PX 0.17535 -0.23099 0.07583 -0.27993 0.03450 8 1PY -0.11926 0.29536 0.19242 -0.08328 -0.07509 9 1PZ 0.07901 -0.13938 0.07352 0.21886 -0.04503 10 4 C 1S -0.21255 0.02350 -0.01950 -0.01644 -0.03692 11 1PX -0.12809 0.33693 0.01068 -0.03931 -0.25693 12 1PY 0.06622 0.00950 -0.06069 0.39730 0.00595 13 1PZ -0.22500 -0.06052 0.30969 0.14641 0.37341 14 5 H 1S -0.13691 0.23888 -0.06271 -0.05724 -0.28482 15 6 C 1S 0.21258 0.02339 -0.01938 -0.01641 0.03694 16 1PX -0.12832 -0.33684 -0.01080 0.03946 -0.25700 17 1PY -0.06609 0.00973 -0.06063 0.39728 -0.00605 18 1PZ 0.22477 -0.06067 0.30990 0.14620 -0.37337 19 7 H 1S -0.24231 -0.02465 0.20183 0.10232 0.25026 20 8 H 1S 0.24219 -0.02477 0.20203 0.10221 -0.25019 21 9 H 1S 0.13706 0.23880 -0.06266 -0.05713 0.28490 22 10 H 1S -0.27114 0.27301 0.06097 0.02854 -0.09407 23 11 C 1S 0.18454 -0.00175 0.00433 -0.00726 0.05839 24 1PX 0.07748 0.16892 -0.01294 -0.28523 0.00068 25 1PY -0.10950 -0.16958 -0.20876 -0.24022 -0.13737 26 1PZ -0.11200 -0.10098 0.38357 -0.16292 0.22340 27 12 C 1S -0.18454 -0.00165 0.00420 -0.00729 -0.05842 28 1PX 0.07742 -0.16907 0.01296 0.28507 0.00059 29 1PY 0.10953 -0.16954 -0.20865 -0.24032 0.13736 30 1PZ 0.11166 -0.10103 0.38368 -0.16304 -0.22343 31 13 H 1S -0.11735 0.08630 0.25478 -0.00700 -0.20365 32 14 H 1S -0.18225 0.12099 -0.21747 0.07206 0.10552 33 15 H 1S 0.11726 0.08629 0.25482 -0.00687 0.20363 34 16 H 1S 0.18245 0.12085 -0.21737 0.07199 -0.10553 11 12 13 14 15 O O O O O Eigenvalues -- -0.49565 -0.47168 -0.46972 -0.42004 -0.41655 1 1 C 1S -0.02866 -0.03648 -0.06267 0.01258 0.01289 2 1PX 0.34789 0.00356 -0.09863 0.00092 0.26337 3 1PY 0.10836 0.27829 0.28673 0.15498 0.01541 4 1PZ -0.15612 -0.08456 0.05334 -0.12732 0.08852 5 2 H 1S 0.23092 0.17444 0.07912 0.14809 0.12170 6 3 C 1S -0.02870 0.03647 -0.06265 -0.01261 0.01288 7 1PX -0.34779 0.00341 0.09878 0.00124 -0.26338 8 1PY 0.10854 -0.27824 0.28677 -0.15496 0.01530 9 1PZ -0.15617 0.08455 0.05332 0.12720 0.08869 10 4 C 1S 0.01326 -0.09724 0.00590 0.02358 -0.00279 11 1PX -0.13177 0.43213 -0.00087 -0.02617 -0.32960 12 1PY -0.06210 -0.00558 -0.17509 -0.34464 -0.03037 13 1PZ -0.11116 0.13569 0.31433 -0.17274 0.03534 14 5 H 1S -0.06483 0.24190 -0.06882 0.02377 -0.27714 15 6 C 1S 0.01328 0.09725 0.00588 -0.02357 -0.00282 16 1PX 0.13159 0.43214 0.00073 -0.02645 0.32954 17 1PY -0.06217 0.00522 -0.17514 0.34465 -0.03004 18 1PZ -0.11130 -0.13564 0.31441 0.17268 0.03556 19 7 H 1S -0.07736 0.05456 0.24646 -0.13164 0.02964 20 8 H 1S -0.07747 -0.05456 0.24649 0.13163 0.02976 21 9 H 1S -0.06467 -0.24188 -0.06886 -0.02337 -0.27715 22 10 H 1S 0.23087 -0.17443 0.07920 -0.14827 0.12146 23 11 C 1S 0.07631 -0.04096 0.02847 0.00110 -0.01843 24 1PX -0.29992 0.00473 -0.10506 0.02801 0.44149 25 1PY 0.24701 -0.27673 0.20715 0.24329 0.03273 26 1PZ 0.19548 0.04908 -0.25170 0.34975 -0.02780 27 12 C 1S 0.07628 0.04098 0.02846 -0.00107 -0.01843 28 1PX 0.30010 0.00495 0.10510 0.02853 -0.44143 29 1PY 0.24688 0.27680 0.20703 -0.24335 0.03264 30 1PZ 0.19536 -0.04914 -0.25163 -0.34973 -0.02831 31 13 H 1S -0.09564 -0.16298 -0.24670 -0.01687 0.08094 32 14 H 1S -0.20164 0.01616 0.14495 0.29545 0.12463 33 15 H 1S -0.09565 0.16293 -0.24676 0.01662 0.08103 34 16 H 1S -0.20161 -0.01621 0.14507 -0.29559 0.12414 16 17 18 19 20 O O V V V Eigenvalues -- -0.39560 -0.34798 0.05456 0.14762 0.15683 1 1 C 1S -0.01652 0.00417 0.00470 -0.08017 0.05217 2 1PX -0.02380 -0.01128 0.00157 -0.07906 0.13542 3 1PY 0.25937 0.22777 0.25095 0.19643 -0.09412 4 1PZ -0.08382 0.59321 0.64117 -0.10661 -0.01802 5 2 H 1S 0.18528 -0.01129 -0.00537 -0.13024 -0.07469 6 3 C 1S 0.01652 0.00417 -0.00469 -0.08017 -0.05221 7 1PX -0.02394 0.01137 0.00146 0.07920 0.13551 8 1PY -0.25936 0.22777 -0.25096 0.19639 0.09410 9 1PZ 0.08379 0.59321 -0.64117 -0.10660 0.01802 10 4 C 1S -0.01461 -0.00832 -0.01450 -0.06331 -0.08405 11 1PX -0.01009 0.04321 0.01587 0.05877 0.19140 12 1PY -0.24038 -0.04444 0.01456 0.47983 0.04917 13 1PZ 0.20884 -0.18217 -0.00405 0.04510 0.08191 14 5 H 1S -0.07312 0.08342 0.03463 -0.01509 -0.15990 15 6 C 1S 0.01459 -0.00832 0.01450 -0.06331 0.08414 16 1PX -0.00997 -0.04323 0.01586 -0.05846 0.19149 17 1PY 0.24041 -0.04442 -0.01457 0.47985 -0.04938 18 1PZ -0.20883 -0.18218 0.00406 0.04503 -0.08199 19 7 H 1S 0.16775 -0.18437 -0.11202 -0.00154 -0.01456 20 8 H 1S -0.16773 -0.18438 0.11203 -0.00154 0.01463 21 9 H 1S 0.07315 0.08344 -0.03464 -0.01506 0.15990 22 10 H 1S -0.18529 -0.01129 0.00538 -0.13024 0.07469 23 11 C 1S 0.00984 0.05003 0.03814 0.11914 -0.14085 24 1PX 0.01356 0.00329 0.05053 0.10701 0.59152 25 1PY 0.24074 0.10041 0.07810 0.34708 0.08180 26 1PZ -0.27837 0.05948 0.03008 0.12199 0.02989 27 12 C 1S -0.00986 0.05002 -0.03813 0.11919 0.14079 28 1PX 0.01341 -0.00321 0.05048 -0.10666 0.59152 29 1PY -0.24074 0.10040 -0.07813 0.34716 -0.08227 30 1PZ 0.27837 0.05949 -0.03007 0.12192 -0.03005 31 13 H 1S 0.28520 -0.01135 0.01891 0.11496 0.07041 32 14 H 1S -0.19560 -0.04043 0.00772 0.07915 0.05659 33 15 H 1S -0.28517 -0.01138 -0.01892 0.11499 -0.07044 34 16 H 1S 0.19569 -0.04041 -0.00771 0.07909 -0.05660 21 22 23 24 25 V V V V V Eigenvalues -- 0.17054 0.17149 0.18698 0.20181 0.21160 1 1 C 1S -0.17017 -0.15863 0.07385 -0.05225 -0.11726 2 1PX -0.12864 -0.20222 0.29164 -0.03370 0.18279 3 1PY 0.31409 0.19929 -0.14488 0.05143 0.09984 4 1PZ -0.09553 -0.13982 -0.00379 -0.03645 0.03572 5 2 H 1S -0.08687 0.05472 -0.13787 0.00774 -0.06885 6 3 C 1S -0.17014 0.15863 -0.07388 -0.05223 0.11723 7 1PX 0.12876 -0.20236 0.29175 0.03370 0.18275 8 1PY 0.31395 -0.19919 0.14475 0.05137 -0.10001 9 1PZ -0.09553 0.13981 0.00378 -0.03650 -0.03568 10 4 C 1S 0.24774 -0.01593 -0.17350 0.05476 0.03051 11 1PX -0.31416 -0.02033 0.25482 -0.20035 0.20716 12 1PY 0.08666 0.48036 0.00060 0.04208 0.00574 13 1PZ -0.27838 -0.00247 0.22551 0.12352 -0.31963 14 5 H 1S 0.03533 0.02096 -0.04012 0.19877 -0.32317 15 6 C 1S 0.24770 0.01592 0.17354 0.05472 -0.03056 16 1PX 0.31418 -0.02064 0.25492 0.20038 0.20714 17 1PY 0.08641 -0.48035 -0.00073 0.04202 -0.00585 18 1PZ -0.27831 0.00255 -0.22547 0.12377 0.31972 19 7 H 1S 0.12128 0.01631 -0.11445 -0.18832 0.31375 20 8 H 1S 0.12127 -0.01634 0.11441 -0.18852 -0.31376 21 9 H 1S 0.03527 -0.02095 0.04016 0.19890 0.32325 22 10 H 1S -0.08691 -0.05470 0.13785 0.00773 0.06893 23 11 C 1S -0.09818 0.15204 0.24532 -0.02930 0.03629 24 1PX -0.05678 0.06147 -0.24281 -0.00054 -0.10921 25 1PY -0.18633 0.31349 0.23934 -0.16201 0.06187 26 1PZ -0.13532 0.10167 0.15210 0.33682 -0.16195 27 12 C 1S -0.09823 -0.15203 -0.24533 -0.02923 -0.03631 28 1PX 0.05648 0.06128 -0.24298 0.00053 -0.10919 29 1PY -0.18639 -0.31357 -0.23929 -0.16185 -0.06164 30 1PZ -0.13527 -0.10154 -0.15186 0.33705 0.16173 31 13 H 1S 0.04915 -0.06298 0.02724 -0.31427 -0.15286 32 14 H 1S -0.09956 -0.00921 -0.09241 0.34290 0.14555 33 15 H 1S 0.04916 0.06292 -0.02734 -0.31414 0.15312 34 16 H 1S -0.09955 0.00925 0.09255 0.34278 -0.14578 26 27 28 29 30 V V V V V Eigenvalues -- 0.21381 0.22908 0.23239 0.23273 0.23831 1 1 C 1S -0.13038 0.39290 -0.16212 0.20820 -0.24356 2 1PX -0.08660 -0.20403 -0.12585 -0.08603 -0.22247 3 1PY -0.09338 0.00973 -0.15041 0.15557 -0.10041 4 1PZ 0.01976 -0.00660 0.08272 -0.03336 0.03346 5 2 H 1S 0.22090 -0.20395 0.29631 -0.22628 0.35001 6 3 C 1S -0.13045 -0.39290 -0.16053 -0.20944 -0.24353 7 1PX 0.08647 -0.20403 0.12644 -0.08515 0.22241 8 1PY -0.09337 -0.00963 -0.14945 -0.15663 -0.10048 9 1PZ 0.01979 0.00661 0.08252 0.03394 0.03345 10 4 C 1S -0.05962 -0.23110 -0.20946 -0.09424 0.27124 11 1PX -0.24832 -0.01820 -0.00722 0.01961 0.14906 12 1PY 0.01111 -0.05744 0.02105 0.02109 0.12597 13 1PZ 0.23828 0.01995 -0.26729 -0.20279 0.03110 14 5 H 1S 0.34559 0.18215 0.05337 -0.00935 -0.27963 15 6 C 1S -0.05958 0.23105 -0.21022 0.09279 0.27123 16 1PX 0.24821 -0.01823 0.00711 0.01964 -0.14898 17 1PY 0.01098 0.05742 0.02113 -0.02085 0.12610 18 1PZ 0.23811 -0.02007 -0.26871 0.20096 0.03103 19 7 H 1S -0.21048 0.13330 0.35523 0.24375 -0.18403 20 8 H 1S -0.21029 -0.13316 0.35699 -0.24131 -0.18399 21 9 H 1S 0.34541 -0.18221 0.05334 0.00975 -0.27963 22 10 H 1S 0.22088 0.20398 0.29471 0.22850 0.34994 23 11 C 1S -0.08495 0.01248 -0.12953 0.06819 0.09832 24 1PX -0.02646 0.01276 -0.06025 0.00880 0.04538 25 1PY 0.12508 0.17350 0.07190 -0.15203 -0.06926 26 1PZ -0.18002 -0.21392 0.14113 0.31322 -0.00794 27 12 C 1S -0.08495 -0.01253 -0.12910 -0.06903 0.09842 28 1PX 0.02655 0.01275 0.06023 0.00920 -0.04544 29 1PY 0.12497 -0.17343 0.07094 0.15244 -0.06933 30 1PZ -0.18007 0.21399 0.14329 -0.31228 -0.00784 31 13 H 1S 0.26115 -0.21126 0.05992 0.31486 -0.10040 32 14 H 1S -0.08805 0.18187 0.21522 -0.19379 -0.07855 33 15 H 1S 0.26115 0.21130 0.06206 -0.31447 -0.10024 34 16 H 1S -0.08806 -0.18182 0.21380 0.19524 -0.07852 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24076 0.24222 0.24733 1 1 C 1S -0.15815 -0.03379 -0.01320 0.18138 2 1PX 0.37871 -0.02174 -0.12949 -0.11785 3 1PY 0.23010 -0.04794 -0.17803 0.23123 4 1PZ -0.10195 0.00957 0.05952 -0.11383 5 2 H 1S -0.24667 0.06137 0.19757 -0.23399 6 3 C 1S 0.15817 -0.03367 0.01317 -0.18138 7 1PX 0.37854 0.02204 -0.12935 -0.11800 8 1PY -0.23028 -0.04812 0.17808 -0.23115 9 1PZ 0.10197 0.00966 -0.05953 0.11382 10 4 C 1S -0.05590 -0.21773 -0.07641 0.33549 11 1PX -0.25460 -0.09298 0.07622 0.11361 12 1PY 0.03720 0.10063 0.04178 0.02319 13 1PZ 0.04033 -0.02406 0.00435 0.12170 14 5 H 1S 0.24303 0.19924 -0.00379 -0.23999 15 6 C 1S 0.05613 -0.21768 0.07640 -0.33545 16 1PX -0.25471 0.09283 0.07618 0.11360 17 1PY -0.03711 0.10057 -0.04178 -0.02327 18 1PZ -0.04030 -0.02413 -0.00432 -0.12165 19 7 H 1S 0.00123 0.15595 0.05166 -0.29522 20 8 H 1S -0.00143 0.15598 -0.05167 0.29516 21 9 H 1S -0.24322 0.19902 0.00379 0.23996 22 10 H 1S 0.24662 0.06158 -0.19752 0.23398 23 11 C 1S 0.10535 0.34482 0.38809 0.08204 24 1PX 0.07531 0.21069 0.03837 -0.04313 25 1PY -0.08603 -0.10861 -0.14595 -0.10596 26 1PZ -0.10471 -0.04391 -0.09313 -0.09974 27 12 C 1S -0.10556 0.34486 -0.38796 -0.08199 28 1PX 0.07551 -0.21072 0.03839 -0.04307 29 1PY 0.08606 -0.10853 0.14592 0.10598 30 1PZ 0.10470 -0.04374 0.09305 0.09972 31 13 H 1S 0.08616 -0.30034 0.29641 0.04679 32 14 H 1S 0.18645 -0.30704 0.35040 0.12071 33 15 H 1S -0.08599 -0.30026 -0.29652 -0.04684 34 16 H 1S -0.18625 -0.30710 -0.35053 -0.12076 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11046 2 1PX 0.04355 1.00392 3 1PY 0.04576 0.03271 1.02296 4 1PZ -0.01437 -0.01150 -0.00458 1.01884 5 2 H 1S 0.57466 0.43748 0.61858 -0.24765 0.86556 6 3 C 1S 0.32316 -0.50974 -0.00796 0.00504 -0.01880 7 1PX 0.50974 -0.60682 0.00375 -0.00278 -0.02015 8 1PY -0.00828 -0.00325 0.24333 0.28806 0.00331 9 1PZ 0.00509 0.00283 0.28805 0.86017 -0.00427 10 4 C 1S 0.22992 0.20311 -0.35831 0.13322 -0.01888 11 1PX -0.24841 -0.11676 0.32200 -0.12534 0.01355 12 1PY 0.37790 0.31540 -0.41282 0.23322 -0.02382 13 1PZ -0.16568 -0.13473 0.24950 0.05275 0.01790 14 5 H 1S -0.00724 0.00195 0.00106 -0.01395 -0.01609 15 6 C 1S -0.00181 0.00740 0.00461 -0.01142 0.04484 16 1PX -0.01015 0.01830 -0.01266 -0.00676 0.04398 17 1PY -0.00053 0.02200 0.00502 -0.01794 0.06669 18 1PZ -0.00515 -0.00481 -0.02456 -0.05537 -0.02624 19 7 H 1S 0.00336 -0.00173 0.01643 0.03731 0.02895 20 8 H 1S 0.00114 -0.00493 -0.03779 -0.10154 0.00243 21 9 H 1S 0.03709 -0.04661 0.01253 0.03482 -0.01149 22 10 H 1S -0.01880 0.02015 0.00330 -0.00427 -0.01336 23 11 C 1S 0.00013 0.00307 0.00373 0.00259 0.02591 24 1PX 0.00203 0.00738 0.00883 -0.00273 0.01896 25 1PY -0.00616 -0.01056 0.00683 -0.02782 0.04537 26 1PZ 0.00738 0.00777 -0.00026 -0.00139 0.01615 27 12 C 1S -0.02028 0.00322 0.02850 0.02946 0.00835 28 1PX -0.01353 -0.01648 0.00883 -0.03436 0.00372 29 1PY -0.01405 0.01083 0.02866 0.06096 0.00452 30 1PZ -0.00570 0.00518 0.01156 0.02084 0.00274 31 13 H 1S 0.00627 -0.00188 -0.00820 -0.01382 0.00729 32 14 H 1S 0.00354 0.00110 -0.00624 -0.00641 0.00265 33 15 H 1S 0.03574 0.02682 -0.04316 0.01995 -0.00913 34 16 H 1S 0.00025 -0.00010 0.00385 0.01051 0.00306 6 7 8 9 10 6 3 C 1S 1.11046 7 1PX -0.04352 1.00388 8 1PY 0.04579 -0.03270 1.02300 9 1PZ -0.01437 0.01150 -0.00459 1.01883 10 4 C 1S -0.00181 -0.00740 0.00461 -0.01142 1.08170 11 1PX 0.01015 0.01830 0.01266 0.00676 0.04107 12 1PY -0.00054 -0.02201 0.00502 -0.01794 -0.00491 13 1PZ -0.00515 0.00480 -0.02456 -0.05537 0.02504 14 5 H 1S 0.03709 0.04661 0.01250 0.03481 0.51147 15 6 C 1S 0.22992 -0.20334 -0.35818 0.13321 -0.02938 16 1PX 0.24867 -0.11719 -0.32222 0.12549 -0.02116 17 1PY 0.37773 -0.31559 -0.41239 0.23312 0.00266 18 1PZ -0.16568 0.13489 0.24942 0.05276 0.01225 19 7 H 1S 0.00114 0.00491 -0.03779 -0.10153 0.50143 20 8 H 1S 0.00336 0.00174 0.01643 0.03731 0.00348 21 9 H 1S -0.00723 -0.00195 0.00106 -0.01395 0.01014 22 10 H 1S 0.57466 -0.43708 0.61885 -0.24769 0.04484 23 11 C 1S -0.02028 -0.00320 0.02851 0.02946 0.19921 24 1PX 0.01353 -0.01650 -0.00881 0.03440 0.15652 25 1PY -0.01405 -0.01081 0.02867 0.06094 0.38531 26 1PZ -0.00570 -0.00518 0.01157 0.02084 0.14139 27 12 C 1S 0.00014 -0.00307 0.00373 0.00259 -0.00054 28 1PX -0.00204 0.00738 -0.00883 0.00271 -0.00423 29 1PY -0.00616 0.01056 0.00684 -0.02782 -0.00698 30 1PZ 0.00737 -0.00777 -0.00026 -0.00139 -0.00335 31 13 H 1S 0.03573 -0.02684 -0.04314 0.01995 0.01893 32 14 H 1S 0.00027 0.00009 0.00384 0.01053 0.01979 33 15 H 1S 0.00628 0.00187 -0.00821 -0.01382 -0.00896 34 16 H 1S 0.00354 -0.00110 -0.00624 -0.00641 0.00069 11 12 13 14 15 11 1PX 1.07145 12 1PY 0.00384 0.98622 13 1PZ -0.04291 -0.00279 1.11543 14 5 H 1S 0.79760 0.02508 -0.27139 0.87131 15 6 C 1S 0.02116 0.00264 0.01226 0.01014 1.08170 16 1PX 0.01069 0.00006 0.01696 0.00500 -0.04107 17 1PY -0.00010 -0.05052 -0.00203 -0.00097 -0.00488 18 1PZ -0.01696 -0.00201 -0.01505 -0.00292 0.02503 19 7 H 1S -0.02137 0.00089 0.84194 0.01886 0.00348 20 8 H 1S -0.00802 0.00100 0.00666 -0.00152 0.50143 21 9 H 1S -0.00500 -0.00097 -0.00292 0.00441 0.51147 22 10 H 1S -0.04394 0.06672 -0.02624 -0.01149 -0.01888 23 11 C 1S -0.20423 -0.36124 -0.14445 -0.01076 -0.00054 24 1PX -0.05096 -0.26639 -0.10276 0.00513 0.00422 25 1PY -0.31305 -0.51628 -0.23131 -0.01093 -0.00698 26 1PZ -0.11278 -0.23047 -0.01710 -0.00138 -0.00334 27 12 C 1S 0.01077 -0.00220 -0.00862 0.03545 0.19921 28 1PX 0.02268 0.02053 0.00404 0.05783 -0.15628 29 1PY -0.00528 0.00907 -0.00309 0.00789 0.38544 30 1PZ -0.00220 0.00410 -0.00143 0.00441 0.14131 31 13 H 1S -0.01656 -0.03112 -0.01248 -0.00553 -0.00896 32 14 H 1S -0.01593 -0.03127 -0.00801 -0.00589 0.00068 33 15 H 1S 0.00884 0.00103 0.00197 0.00846 0.01895 34 16 H 1S -0.00157 0.00514 0.00737 -0.01529 0.01977 16 17 18 19 20 16 1PX 1.07143 17 1PY -0.00389 0.98622 18 1PZ 0.04290 -0.00281 1.11544 19 7 H 1S 0.00802 0.00100 0.00666 0.85915 20 8 H 1S 0.02124 0.00096 0.84195 0.02293 0.85915 21 9 H 1S -0.79755 0.02555 -0.27151 -0.00153 0.01886 22 10 H 1S -0.01357 -0.02380 0.01790 0.00243 0.02894 23 11 C 1S -0.01077 -0.00219 -0.00861 0.00243 -0.00612 24 1PX 0.02267 -0.02054 -0.00404 -0.00127 -0.00555 25 1PY 0.00527 0.00908 -0.00309 0.00140 -0.01069 26 1PZ 0.00220 0.00409 -0.00144 -0.00916 -0.00308 27 12 C 1S 0.20403 -0.36138 -0.14438 -0.00613 0.00243 28 1PX -0.05062 0.26612 0.10257 0.00552 0.00126 29 1PY 0.31281 -0.51672 -0.23127 -0.01069 0.00139 30 1PZ 0.11258 -0.23042 -0.01702 -0.00308 -0.00915 31 13 H 1S -0.00884 0.00104 0.00197 0.00427 -0.01782 32 14 H 1S 0.00157 0.00514 0.00737 0.00222 0.05905 33 15 H 1S 0.01655 -0.03116 -0.01248 -0.01781 0.00427 34 16 H 1S 0.01590 -0.03125 -0.00800 0.05906 0.00222 21 22 23 24 25 21 9 H 1S 0.87131 22 10 H 1S -0.01609 0.86556 23 11 C 1S 0.03545 0.00835 1.08718 24 1PX -0.05781 -0.00372 0.02005 0.99636 25 1PY 0.00792 0.00452 -0.03535 -0.02849 1.03167 26 1PZ 0.00442 0.00275 -0.01240 -0.01256 -0.03484 27 12 C 1S -0.01076 0.02592 0.20388 -0.44195 0.03429 28 1PX -0.00514 -0.01894 0.44198 -0.74197 0.02807 29 1PY -0.01093 0.04539 0.03406 -0.02763 0.09330 30 1PZ -0.00138 0.01614 0.01645 -0.01583 0.01109 31 13 H 1S 0.00848 -0.00913 -0.00769 0.00788 -0.00521 32 14 H 1S -0.01530 0.00305 -0.00658 0.00445 -0.00799 33 15 H 1S -0.00553 0.00729 0.50940 0.26704 -0.62769 34 16 H 1S -0.00589 0.00265 0.50539 0.25523 -0.12634 26 27 28 29 30 26 1PZ 1.12818 27 12 C 1S 0.01655 1.08718 28 1PX 0.01603 -0.02007 0.99640 29 1PY 0.01108 -0.03534 0.02850 1.03162 30 1PZ 0.06651 -0.01239 0.01256 -0.03483 1.12819 31 13 H 1S -0.00928 0.50940 -0.26727 -0.62739 0.50096 32 14 H 1S 0.00297 0.50540 -0.25547 -0.12646 -0.79921 33 15 H 1S 0.50070 -0.00770 -0.00788 -0.00522 -0.00928 34 16 H 1S -0.79930 -0.00657 -0.00445 -0.00798 0.00298 31 32 33 34 31 13 H 1S 0.87779 32 14 H 1S 0.01494 0.87182 33 15 H 1S -0.02390 0.03840 0.87779 34 16 H 1S 0.03843 -0.02358 0.01494 0.87182 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11046 2 1PX 0.00000 1.00392 3 1PY 0.00000 0.00000 1.02296 4 1PZ 0.00000 0.00000 0.00000 1.01884 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86556 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.11046 7 1PX 0.00000 1.00388 8 1PY 0.00000 0.00000 1.02300 9 1PZ 0.00000 0.00000 0.00000 1.01883 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.08170 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.07145 12 1PY 0.00000 0.98622 13 1PZ 0.00000 0.00000 1.11543 14 5 H 1S 0.00000 0.00000 0.00000 0.87131 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.08170 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.07143 17 1PY 0.00000 0.98622 18 1PZ 0.00000 0.00000 1.11544 19 7 H 1S 0.00000 0.00000 0.00000 0.85915 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85915 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.87131 22 10 H 1S 0.00000 0.86556 23 11 C 1S 0.00000 0.00000 1.08718 24 1PX 0.00000 0.00000 0.00000 0.99636 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03167 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.12818 27 12 C 1S 0.00000 1.08718 28 1PX 0.00000 0.00000 0.99640 29 1PY 0.00000 0.00000 0.00000 1.03162 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.12819 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.87779 32 14 H 1S 0.00000 0.87182 33 15 H 1S 0.00000 0.00000 0.87779 34 16 H 1S 0.00000 0.00000 0.00000 0.87182 Gross orbital populations: 1 1 1 C 1S 1.11046 2 1PX 1.00392 3 1PY 1.02296 4 1PZ 1.01884 5 2 H 1S 0.86556 6 3 C 1S 1.11046 7 1PX 1.00388 8 1PY 1.02300 9 1PZ 1.01883 10 4 C 1S 1.08170 11 1PX 1.07145 12 1PY 0.98622 13 1PZ 1.11543 14 5 H 1S 0.87131 15 6 C 1S 1.08170 16 1PX 1.07143 17 1PY 0.98622 18 1PZ 1.11544 19 7 H 1S 0.85915 20 8 H 1S 0.85915 21 9 H 1S 0.87131 22 10 H 1S 0.86556 23 11 C 1S 1.08718 24 1PX 0.99636 25 1PY 1.03167 26 1PZ 1.12818 27 12 C 1S 1.08718 28 1PX 0.99640 29 1PY 1.03162 30 1PZ 1.12819 31 13 H 1S 0.87779 32 14 H 1S 0.87182 33 15 H 1S 0.87779 34 16 H 1S 0.87182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156180 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865564 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156175 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254791 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871306 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.254791 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.859149 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859150 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871305 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865565 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243397 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243399 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.877793 0.000000 0.000000 0.000000 14 H 0.000000 0.871822 0.000000 0.000000 15 H 0.000000 0.000000 0.877794 0.000000 16 H 0.000000 0.000000 0.000000 0.871818 Mulliken charges: 1 1 C -0.156180 2 H 0.134436 3 C -0.156175 4 C -0.254791 5 H 0.128694 6 C -0.254791 7 H 0.140851 8 H 0.140850 9 H 0.128695 10 H 0.134435 11 C -0.243397 12 C -0.243399 13 H 0.122207 14 H 0.128178 15 H 0.122206 16 H 0.128182 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021744 3 C -0.021740 4 C 0.014755 6 C 0.014753 11 C 0.006991 12 C 0.006985 APT charges: 1 1 C -0.143354 2 H 0.146468 3 C -0.143341 4 C -0.271708 5 H 0.129005 6 C -0.271715 7 H 0.129655 8 H 0.129653 9 H 0.129005 10 H 0.146466 11 C -0.218688 12 C -0.218689 13 H 0.111870 14 H 0.116737 15 H 0.111873 16 H 0.116738 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003114 3 C 0.003124 4 C -0.013049 6 C -0.013057 11 C 0.009923 12 C 0.009918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.4674 Z= 0.2186 Tot= 0.5160 N-N= 1.464673580811D+02 E-N=-2.510022097920D+02 KE=-2.116446027946D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074422 -1.101762 2 O -0.947594 -0.976022 3 O -0.945316 -0.963985 4 O -0.796625 -0.808127 5 O -0.758694 -0.774660 6 O -0.624868 -0.660269 7 O -0.616112 -0.612703 8 O -0.592624 -0.598288 9 O -0.513332 -0.470866 10 O -0.499004 -0.526543 11 O -0.495647 -0.489366 12 O -0.471677 -0.475177 13 O -0.469718 -0.482285 14 O -0.420037 -0.428997 15 O -0.416549 -0.418336 16 O -0.395601 -0.424621 17 O -0.347984 -0.370224 18 V 0.054564 -0.251920 19 V 0.147619 -0.186533 20 V 0.156833 -0.183988 21 V 0.170538 -0.193608 22 V 0.171492 -0.167380 23 V 0.186977 -0.185638 24 V 0.201813 -0.242798 25 V 0.211602 -0.222584 26 V 0.213812 -0.234897 27 V 0.229084 -0.222811 28 V 0.232394 -0.227690 29 V 0.232734 -0.215911 30 V 0.238311 -0.227115 31 V 0.240657 -0.175026 32 V 0.240760 -0.235223 33 V 0.242216 -0.233290 34 V 0.247332 -0.211122 Total kinetic energy from orbitals=-2.116446027946D+01 Exact polarizability: 57.669 -0.006 38.400 0.000 -2.596 29.444 Approx polarizability: 41.069 -0.005 25.545 0.000 -2.189 20.651 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -42.7933 -2.3163 -2.1889 -1.7008 -0.0043 0.2698 Low frequencies --- 0.2710 170.4158 367.0224 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.7015186 2.1075652 5.5069730 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -42.7932 170.4158 367.0224 Red. masses -- 1.6153 1.7789 1.9827 Frc consts -- 0.0017 0.0304 0.1574 IR Inten -- 0.2867 0.0049 1.1678 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 0.00 0.03 0.08 0.00 0.07 0.19 2 1 -0.04 0.00 -0.08 -0.03 0.11 0.23 -0.01 0.18 0.45 3 6 -0.02 0.00 0.04 0.00 0.03 0.08 0.00 -0.07 -0.19 4 6 0.02 0.02 -0.06 0.08 0.00 -0.13 0.04 0.01 -0.03 5 1 -0.01 0.00 -0.18 0.00 0.00 -0.41 -0.04 0.01 -0.31 6 6 0.02 -0.02 0.06 -0.08 0.00 -0.13 0.04 -0.01 0.03 7 1 0.15 0.11 -0.06 0.38 0.01 -0.13 0.33 -0.09 -0.04 8 1 0.15 -0.11 0.06 -0.38 0.01 -0.13 0.33 0.09 0.04 9 1 -0.01 0.00 0.18 0.00 0.00 -0.41 -0.04 -0.01 0.31 10 1 -0.04 0.00 0.08 0.03 0.11 0.23 -0.01 -0.18 -0.45 11 6 0.00 -0.05 0.14 0.00 -0.03 0.06 -0.05 0.02 0.00 12 6 0.00 0.05 -0.14 0.00 -0.03 0.06 -0.05 -0.02 0.00 13 1 -0.17 -0.08 -0.41 0.02 0.04 0.17 -0.05 -0.03 -0.01 14 1 0.16 0.33 -0.25 0.02 -0.19 0.08 -0.07 0.00 0.00 15 1 -0.17 0.08 0.41 -0.02 0.04 0.17 -0.05 0.03 0.01 16 1 0.16 -0.33 0.25 -0.02 -0.19 0.08 -0.07 0.00 0.00 4 5 6 A A A Frequencies -- 451.7568 507.7793 680.7458 Red. masses -- 2.9869 4.6307 1.8414 Frc consts -- 0.3592 0.7035 0.5028 IR Inten -- 8.4015 0.1215 4.1973 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 -0.01 0.18 0.14 -0.10 -0.07 -0.12 -0.01 2 1 -0.09 -0.18 -0.26 0.06 0.16 -0.20 -0.01 -0.22 -0.20 3 6 0.00 -0.16 -0.01 0.18 -0.14 0.10 -0.07 0.12 0.01 4 6 0.20 0.01 0.06 0.03 0.15 0.03 0.06 -0.01 0.09 5 1 0.15 0.02 -0.10 0.05 -0.11 0.05 -0.02 0.00 -0.25 6 6 -0.20 0.01 0.06 0.03 -0.15 -0.03 0.06 0.01 -0.09 7 1 0.38 0.01 0.05 0.01 0.27 0.03 0.43 0.07 0.06 8 1 -0.38 0.02 0.05 0.01 -0.27 -0.03 0.43 -0.07 -0.06 9 1 -0.15 0.02 -0.10 0.05 0.11 -0.05 -0.02 0.00 0.25 10 1 0.09 -0.18 -0.26 0.06 -0.16 0.20 -0.01 0.22 0.20 11 6 0.02 0.14 0.00 -0.20 0.19 0.06 -0.02 0.05 0.06 12 6 -0.02 0.14 0.00 -0.20 -0.19 -0.06 -0.02 -0.05 -0.06 13 1 0.02 0.01 -0.17 -0.12 -0.22 -0.06 0.00 0.07 0.14 14 1 0.07 0.28 -0.07 -0.18 -0.27 -0.05 -0.03 -0.30 0.01 15 1 -0.02 0.01 -0.17 -0.12 0.22 0.06 0.00 -0.07 -0.14 16 1 -0.07 0.28 -0.07 -0.18 0.27 0.05 -0.03 0.30 -0.01 7 8 9 A A A Frequencies -- 746.7704 777.0361 910.8265 Red. masses -- 1.2395 1.2224 1.9667 Frc consts -- 0.4073 0.4349 0.9613 IR Inten -- 45.2945 43.6636 1.2586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.00 -0.04 -0.06 0.01 0.06 0.05 2 1 -0.04 0.02 0.06 -0.02 0.22 0.56 -0.08 -0.01 -0.29 3 6 0.00 -0.04 0.01 0.00 -0.04 -0.06 -0.01 0.06 0.05 4 6 0.05 0.01 -0.01 0.04 -0.01 -0.02 0.12 0.04 -0.06 5 1 0.11 0.05 0.24 0.09 -0.04 0.18 0.20 0.15 0.33 6 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.02 -0.12 0.04 -0.06 7 1 -0.19 -0.07 0.00 -0.16 0.12 -0.01 -0.26 -0.05 -0.03 8 1 0.19 -0.07 0.00 0.16 0.12 -0.01 0.26 -0.05 -0.03 9 1 -0.11 0.05 0.24 -0.09 -0.04 0.18 -0.20 0.15 0.33 10 1 0.04 0.02 0.06 0.02 0.22 0.56 0.08 -0.01 -0.29 11 6 0.02 0.04 -0.06 0.01 0.02 0.04 0.08 -0.10 0.03 12 6 -0.02 0.04 -0.06 -0.01 0.02 0.04 -0.08 -0.10 0.03 13 1 0.23 0.19 0.33 -0.07 -0.04 -0.10 -0.27 -0.09 -0.13 14 1 -0.22 -0.34 0.11 0.10 0.13 -0.04 0.15 0.00 -0.07 15 1 -0.23 0.19 0.33 0.07 -0.04 -0.10 0.27 -0.09 -0.13 16 1 0.22 -0.34 0.11 -0.10 0.13 -0.04 -0.15 0.00 -0.07 10 11 12 A A A Frequencies -- 913.1065 939.4259 987.5441 Red. masses -- 2.0296 1.4090 2.3336 Frc consts -- 0.9970 0.7326 1.3409 IR Inten -- 0.4971 0.1196 8.2432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.09 0.06 -0.03 -0.07 -0.09 -0.01 0.02 -0.07 2 1 -0.04 -0.12 -0.04 -0.02 0.20 0.60 -0.01 0.14 0.21 3 6 -0.06 0.09 -0.06 -0.03 0.07 0.09 0.01 0.02 -0.07 4 6 0.12 0.01 -0.03 0.04 -0.01 -0.02 0.03 0.07 0.12 5 1 0.19 0.10 0.31 0.07 -0.06 0.10 -0.04 0.29 -0.15 6 6 0.12 -0.01 0.03 0.04 0.01 0.02 -0.03 0.07 0.12 7 1 -0.18 -0.19 0.00 -0.08 0.18 -0.01 0.31 0.11 0.08 8 1 -0.18 0.19 0.00 -0.08 -0.18 0.01 -0.31 0.11 0.08 9 1 0.19 -0.10 -0.31 0.07 0.06 -0.10 0.04 0.29 -0.15 10 1 -0.04 0.12 0.04 -0.02 -0.20 -0.60 0.01 0.14 0.21 11 6 -0.05 0.10 -0.07 -0.01 0.01 0.04 0.12 -0.12 -0.07 12 6 -0.05 -0.10 0.07 -0.01 -0.01 -0.04 -0.12 -0.12 -0.07 13 1 -0.10 -0.28 -0.26 -0.01 0.05 0.06 0.01 -0.11 0.00 14 1 -0.06 0.24 -0.02 -0.03 -0.13 0.01 -0.37 -0.03 0.04 15 1 -0.10 0.28 0.26 -0.01 -0.05 -0.06 -0.01 -0.11 0.00 16 1 -0.06 -0.24 0.02 -0.03 0.13 -0.01 0.37 -0.03 0.04 13 14 15 A A A Frequencies -- 989.5442 1048.9488 1075.2863 Red. masses -- 1.9423 1.9612 2.1214 Frc consts -- 1.1205 1.2714 1.4452 IR Inten -- 17.0414 2.9803 1.2731 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 -0.02 0.04 0.14 -0.04 0.01 0.02 -0.11 2 1 0.30 -0.16 0.21 0.21 0.01 -0.03 -0.13 0.21 0.14 3 6 0.05 0.08 0.02 -0.04 0.14 -0.04 0.01 -0.02 0.11 4 6 -0.13 -0.02 -0.01 0.10 -0.08 0.04 0.01 0.03 0.14 5 1 -0.15 -0.02 -0.22 0.12 -0.48 0.11 -0.07 0.22 -0.15 6 6 -0.13 0.02 0.01 -0.10 -0.08 0.04 0.01 -0.03 -0.14 7 1 0.10 -0.03 -0.01 0.08 0.09 0.02 0.27 -0.23 0.09 8 1 0.10 0.03 0.01 -0.08 0.09 0.02 0.27 0.23 -0.09 9 1 -0.15 0.02 0.22 -0.12 -0.48 0.11 -0.07 -0.22 0.15 10 1 0.30 0.16 -0.21 -0.21 0.01 -0.03 -0.13 -0.21 -0.14 11 6 0.03 0.11 -0.04 -0.04 -0.02 -0.01 -0.01 -0.04 -0.12 12 6 0.03 -0.11 0.04 0.04 -0.02 -0.01 -0.01 0.04 0.12 13 1 0.21 -0.32 -0.19 0.31 -0.18 -0.05 -0.23 -0.02 -0.10 14 1 0.14 0.08 -0.04 -0.10 0.00 0.03 0.04 0.30 0.01 15 1 0.21 0.32 0.19 -0.31 -0.18 -0.05 -0.23 0.02 0.10 16 1 0.14 -0.08 0.04 0.10 0.00 0.03 0.04 -0.30 -0.01 16 17 18 A A A Frequencies -- 1117.8443 1143.2569 1157.9115 Red. masses -- 1.2243 1.1529 1.1816 Frc consts -- 0.9014 0.8878 0.9334 IR Inten -- 2.8644 1.4037 0.2488 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.05 0.02 -0.01 -0.02 0.01 -0.02 0.00 2 1 -0.25 0.07 -0.10 0.12 -0.05 0.04 0.08 -0.05 0.03 3 6 0.00 -0.04 0.05 0.02 0.01 0.02 0.01 0.02 0.00 4 6 -0.02 0.05 -0.02 -0.01 0.02 -0.04 0.00 0.04 0.03 5 1 0.00 -0.31 0.01 -0.01 0.50 -0.01 -0.01 0.18 -0.01 6 6 0.02 0.05 -0.02 -0.01 -0.02 0.04 0.00 -0.04 -0.03 7 1 -0.05 0.52 -0.01 -0.07 -0.41 -0.03 0.01 0.06 0.02 8 1 0.06 0.52 -0.01 -0.07 0.41 0.03 0.01 -0.06 -0.02 9 1 0.00 -0.31 0.01 -0.02 -0.50 0.01 -0.01 -0.18 0.01 10 1 0.25 0.07 -0.10 0.12 0.05 -0.04 0.08 0.05 -0.03 11 6 -0.02 -0.03 -0.03 -0.01 0.00 0.06 -0.01 -0.06 0.04 12 6 0.02 -0.03 -0.03 -0.01 0.00 -0.06 -0.01 0.06 -0.04 13 1 0.00 0.00 0.00 -0.08 0.10 0.07 0.38 -0.11 -0.01 14 1 -0.17 0.09 0.01 0.04 -0.18 -0.03 -0.49 0.20 0.10 15 1 0.00 0.00 0.00 -0.08 -0.10 -0.07 0.38 0.11 0.01 16 1 0.17 0.09 0.01 0.04 0.18 0.03 -0.49 -0.20 -0.10 19 20 21 A A A Frequencies -- 1164.3622 1173.4563 1177.1453 Red. masses -- 1.2018 1.3316 1.3040 Frc consts -- 0.9600 1.0803 1.0646 IR Inten -- 3.2379 2.3997 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.00 0.00 0.02 0.01 -0.03 0.04 2 1 0.03 -0.06 -0.04 0.47 -0.33 0.06 0.29 -0.21 0.05 3 6 0.01 -0.01 0.02 0.00 0.00 0.02 0.01 0.03 -0.04 4 6 -0.02 -0.02 -0.06 -0.02 -0.04 -0.02 -0.01 0.08 -0.01 5 1 0.00 0.27 0.02 0.01 -0.03 0.04 -0.01 0.24 0.00 6 6 0.02 -0.02 -0.06 0.02 -0.04 -0.02 -0.01 -0.08 0.01 7 1 -0.10 0.05 -0.05 0.04 0.33 -0.02 -0.03 0.45 -0.01 8 1 0.10 0.05 -0.05 -0.03 0.33 -0.02 -0.03 -0.45 0.01 9 1 0.00 0.27 0.02 -0.01 -0.03 0.04 -0.01 -0.24 0.00 10 1 -0.03 -0.06 -0.04 -0.47 -0.33 0.06 0.28 0.21 -0.05 11 6 0.03 0.02 0.05 0.10 0.03 -0.01 -0.01 -0.04 -0.06 12 6 -0.03 0.02 0.05 -0.10 0.03 -0.01 -0.01 0.04 0.06 13 1 0.42 -0.29 -0.11 -0.16 0.11 0.05 -0.29 0.12 0.02 14 1 -0.26 0.24 0.08 -0.01 -0.02 -0.02 0.06 0.01 0.02 15 1 -0.42 -0.29 -0.11 0.16 0.11 0.05 -0.29 -0.12 -0.02 16 1 0.26 0.24 0.08 0.01 -0.02 -0.02 0.06 -0.01 -0.02 22 23 24 A A A Frequencies -- 1240.7644 1258.6287 1272.7632 Red. masses -- 1.0496 2.3784 1.1172 Frc consts -- 0.9521 2.2199 1.0663 IR Inten -- 2.0726 0.0726 35.4227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.04 -0.01 0.00 0.02 -0.01 2 1 -0.08 0.04 -0.03 -0.45 0.31 -0.14 0.02 0.00 0.00 3 6 0.01 0.00 0.01 -0.01 0.04 -0.01 0.00 -0.02 0.01 4 6 0.00 -0.02 0.03 -0.06 -0.11 -0.01 -0.04 -0.03 -0.03 5 1 -0.03 0.20 -0.03 -0.01 -0.25 0.07 0.10 0.11 0.40 6 6 0.00 -0.02 0.03 0.06 -0.11 -0.01 -0.04 0.03 0.03 7 1 0.00 0.30 0.02 0.18 -0.11 0.00 0.40 0.07 -0.02 8 1 0.00 0.30 0.02 -0.19 -0.11 0.00 0.40 -0.07 0.02 9 1 0.03 0.20 -0.03 0.01 -0.25 0.07 0.10 -0.11 -0.40 10 1 0.08 0.04 -0.03 0.45 0.31 -0.14 0.02 0.00 0.00 11 6 0.00 0.01 -0.02 0.19 0.08 0.03 -0.02 0.04 0.01 12 6 0.00 0.01 -0.02 -0.19 0.08 0.03 -0.02 -0.04 -0.01 13 1 0.22 -0.15 -0.11 -0.02 0.03 0.05 0.07 0.12 0.23 14 1 0.39 -0.34 -0.08 0.01 0.01 -0.02 0.06 0.25 -0.08 15 1 -0.22 -0.15 -0.11 0.02 0.03 0.05 0.07 -0.12 -0.23 16 1 -0.39 -0.34 -0.08 -0.01 0.01 -0.02 0.06 -0.25 0.08 25 26 27 A A A Frequencies -- 1277.9967 1281.2627 1287.9140 Red. masses -- 1.1160 1.1262 1.0874 Frc consts -- 1.0739 1.0892 1.0627 IR Inten -- 0.4510 15.9259 22.2595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.03 -0.01 -0.02 0.05 -0.01 0.03 0.00 -0.01 -0.01 5 1 0.06 -0.01 0.26 -0.12 -0.09 -0.48 0.01 -0.01 0.02 6 6 -0.03 0.01 0.02 -0.04 -0.01 0.03 0.00 -0.01 -0.01 7 1 0.28 -0.02 -0.02 -0.49 -0.02 0.03 0.02 -0.01 0.00 8 1 0.29 0.02 0.02 0.49 -0.02 0.03 -0.02 -0.01 0.00 9 1 0.06 0.01 -0.26 0.12 -0.09 -0.48 -0.01 -0.01 0.02 10 1 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 11 6 0.03 -0.05 -0.01 0.04 0.02 0.01 -0.02 0.05 0.02 12 6 0.03 0.05 0.01 -0.04 0.02 0.00 0.02 0.05 0.02 13 1 -0.14 -0.16 -0.35 -0.02 0.00 -0.01 -0.26 -0.15 -0.39 14 1 -0.17 -0.35 0.15 -0.02 -0.01 0.01 -0.29 -0.36 0.19 15 1 -0.14 0.16 0.35 0.02 0.00 -0.01 0.26 -0.15 -0.39 16 1 -0.17 0.35 -0.15 0.03 -0.01 0.01 0.29 -0.36 0.19 28 29 30 A A A Frequencies -- 1300.7118 1323.0037 1340.1203 Red. masses -- 1.7649 1.5865 1.7368 Frc consts -- 1.7593 1.6361 1.8378 IR Inten -- 11.3066 5.1890 28.6281 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 -0.08 0.10 -0.04 0.00 -0.05 0.01 2 1 -0.19 0.13 -0.07 0.43 -0.24 0.10 0.14 -0.12 0.07 3 6 0.02 -0.03 0.00 -0.08 -0.10 0.04 0.00 -0.05 0.01 4 6 0.00 -0.16 0.01 0.02 -0.02 0.01 -0.04 0.15 -0.02 5 1 -0.05 0.42 -0.12 0.01 -0.19 -0.02 0.00 -0.41 0.01 6 6 0.00 0.16 -0.01 0.02 0.02 -0.01 0.04 0.15 -0.02 7 1 -0.12 0.34 0.01 -0.02 -0.14 0.01 0.04 -0.27 -0.01 8 1 -0.12 -0.34 -0.01 -0.02 0.14 -0.01 -0.04 -0.27 -0.01 9 1 -0.05 -0.42 0.12 0.01 0.19 0.02 0.00 -0.41 0.01 10 1 -0.19 -0.13 0.07 0.43 0.24 -0.10 -0.14 -0.12 0.07 11 6 0.04 0.08 0.01 0.06 0.06 0.02 0.08 0.00 0.01 12 6 0.04 -0.08 -0.01 0.06 -0.06 -0.02 -0.08 0.00 0.01 13 1 -0.16 -0.02 -0.09 -0.24 0.12 0.01 0.25 -0.22 -0.13 14 1 -0.22 0.03 0.07 -0.28 0.12 0.07 0.17 -0.15 -0.03 15 1 -0.16 0.02 0.09 -0.24 -0.12 -0.01 -0.26 -0.22 -0.13 16 1 -0.22 -0.03 -0.07 -0.28 -0.12 -0.07 -0.17 -0.15 -0.03 31 32 33 A A A Frequencies -- 1358.5357 1786.4613 2655.8678 Red. masses -- 1.8092 8.9567 1.0760 Frc consts -- 1.9674 16.8417 4.4719 IR Inten -- 3.8457 0.5641 1.1956 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.10 0.04 0.59 -0.06 0.03 0.00 0.00 0.00 2 1 -0.27 0.14 -0.05 0.12 0.24 -0.09 -0.01 -0.02 0.01 3 6 0.06 0.10 -0.04 -0.59 -0.06 0.03 0.00 0.00 0.00 4 6 -0.06 0.09 -0.02 -0.05 0.02 -0.01 -0.01 0.00 0.02 5 1 -0.03 -0.18 -0.02 -0.01 0.21 -0.11 0.19 0.01 -0.04 6 6 -0.06 -0.09 0.02 0.05 0.02 -0.01 -0.01 0.00 -0.02 7 1 0.01 -0.11 0.00 0.00 0.07 0.03 -0.01 0.00 -0.28 8 1 0.01 0.11 0.00 0.00 0.07 0.03 -0.01 0.00 0.28 9 1 -0.03 0.18 0.02 0.01 0.21 -0.11 0.19 -0.01 0.04 10 1 -0.27 -0.14 0.05 -0.12 0.24 -0.09 -0.01 0.02 -0.01 11 6 0.08 0.06 0.03 0.01 0.00 0.00 0.00 0.02 -0.05 12 6 0.08 -0.06 -0.03 -0.01 0.00 0.00 0.00 -0.02 0.05 13 1 -0.35 0.23 0.10 0.02 -0.01 -0.01 0.15 0.32 -0.22 14 1 -0.32 0.17 0.07 0.01 -0.01 0.00 -0.15 -0.10 -0.42 15 1 -0.35 -0.23 -0.10 -0.02 -0.01 -0.01 0.15 -0.32 0.21 16 1 -0.32 -0.17 -0.07 -0.01 -0.01 0.00 -0.15 0.10 0.42 34 35 36 A A A Frequencies -- 2666.9750 2675.3556 2688.2028 Red. masses -- 1.0804 1.0857 1.0934 Frc consts -- 4.5278 4.5787 4.6556 IR Inten -- 10.6689 7.1865 94.0318 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.02 0.03 -0.01 0.03 0.04 -0.01 -0.02 -0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.00 -0.04 0.03 0.00 -0.04 -0.02 0.00 0.02 5 1 -0.37 -0.01 0.09 -0.39 -0.01 0.09 0.23 0.01 -0.06 6 6 -0.03 0.00 -0.04 0.03 0.00 0.04 0.02 0.00 0.02 7 1 0.03 0.00 0.49 0.03 0.00 0.46 -0.02 0.00 -0.23 8 1 -0.03 0.00 0.49 0.03 0.00 -0.46 0.02 0.00 -0.23 9 1 0.37 -0.01 0.09 -0.39 0.01 -0.09 -0.23 0.01 -0.06 10 1 -0.02 0.03 -0.01 0.03 -0.04 0.01 0.02 -0.02 0.01 11 6 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 -0.02 0.05 12 6 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 -0.02 0.05 13 1 0.07 0.16 -0.10 0.09 0.21 -0.14 0.16 0.35 -0.23 14 1 -0.09 -0.05 -0.24 -0.07 -0.05 -0.20 -0.15 -0.10 -0.39 15 1 -0.07 0.16 -0.10 0.09 -0.21 0.14 -0.16 0.35 -0.23 16 1 0.09 -0.05 -0.24 -0.07 0.05 0.20 0.15 -0.10 -0.39 37 38 39 A A A Frequencies -- 2739.8527 2740.7229 2741.5060 Red. masses -- 1.0501 1.0495 1.0474 Frc consts -- 4.6445 4.6450 4.6379 IR Inten -- 27.5885 40.8169 35.3324 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.01 0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 -0.04 0.00 -0.02 -0.01 -0.01 -0.01 5 1 -0.13 -0.01 0.04 0.50 0.01 -0.15 0.16 0.00 -0.05 6 6 0.01 0.01 0.00 -0.04 0.00 0.02 0.01 -0.01 -0.01 7 1 0.00 0.00 -0.06 0.00 0.00 0.45 0.00 0.00 0.19 8 1 0.00 0.00 0.06 0.00 0.00 -0.45 0.00 0.00 0.18 9 1 -0.13 0.01 -0.04 0.50 -0.01 0.16 -0.15 0.00 -0.05 10 1 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.01 0.01 -0.01 11 6 0.03 -0.03 -0.01 0.00 -0.01 -0.01 0.02 -0.03 -0.01 12 6 0.03 0.03 0.01 0.00 0.01 0.01 -0.02 -0.03 -0.01 13 1 -0.16 -0.37 0.28 -0.03 -0.06 0.05 0.15 0.34 -0.27 14 1 -0.15 -0.08 -0.45 -0.04 -0.02 -0.11 0.15 0.08 0.44 15 1 -0.16 0.37 -0.28 -0.03 0.06 -0.05 -0.15 0.35 -0.27 16 1 -0.15 0.08 0.45 -0.04 0.02 0.11 -0.15 0.08 0.45 40 41 42 A A A Frequencies -- 2742.2102 2755.0361 2768.1556 Red. masses -- 1.0467 1.0695 1.0802 Frc consts -- 4.6375 4.7829 4.8767 IR Inten -- 14.2580 73.0041 55.4412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.03 -0.04 0.02 -0.03 -0.04 0.02 2 1 -0.03 -0.04 0.02 0.39 0.54 -0.22 0.39 0.54 -0.22 3 6 0.00 0.01 0.00 -0.03 0.04 -0.02 0.03 -0.04 0.02 4 6 -0.03 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 0.00 5 1 0.49 0.01 -0.15 0.01 0.00 0.00 0.07 0.00 -0.02 6 6 0.03 0.00 -0.02 0.00 0.00 -0.01 0.01 0.00 0.00 7 1 0.00 0.00 0.42 0.00 0.00 -0.05 0.00 0.00 0.00 8 1 0.00 0.00 0.42 0.00 0.00 0.05 0.00 0.00 0.00 9 1 -0.48 0.01 -0.15 0.01 0.00 0.00 -0.07 0.00 -0.02 10 1 0.03 -0.04 0.02 0.39 -0.54 0.22 -0.39 0.54 -0.22 11 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 -0.15 0.11 0.00 -0.01 0.00 -0.01 -0.01 0.01 14 1 -0.04 -0.02 -0.14 0.00 0.00 0.00 -0.01 0.00 -0.02 15 1 0.06 -0.15 0.11 0.00 0.01 0.00 0.01 -0.01 0.01 16 1 0.04 -0.02 -0.14 0.00 0.00 0.00 0.01 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 391.54289 392.25483 699.39252 X 0.00389 0.99999 0.00000 Y 0.99999 -0.00389 -0.00315 Z 0.00315 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22121 0.22081 0.12384 Rotational constants (GHZ): 4.60931 4.60094 2.58044 1 imaginary frequencies ignored. Zero-point vibrational energy 355304.3 (Joules/Mol) 84.91975 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 245.19 528.06 649.98 730.58 979.44 (Kelvin) 1074.43 1117.98 1310.47 1313.75 1351.62 1420.85 1423.73 1509.20 1547.10 1608.33 1644.89 1665.97 1675.26 1688.34 1693.65 1785.18 1810.88 1831.22 1838.75 1843.45 1853.02 1871.43 1903.50 1928.13 1954.63 2570.32 3821.20 3837.18 3849.24 3867.72 3942.03 3943.28 3944.41 3945.42 3963.88 3982.75 Zero-point correction= 0.135328 (Hartree/Particle) Thermal correction to Energy= 0.140417 Thermal correction to Enthalpy= 0.141361 Thermal correction to Gibbs Free Energy= 0.106969 Sum of electronic and zero-point Energies= 0.133548 Sum of electronic and thermal Energies= 0.138636 Sum of electronic and thermal Enthalpies= 0.139580 Sum of electronic and thermal Free Energies= 0.105189 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.113 20.061 72.383 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.177 Vibrational 86.335 14.100 7.077 Vibration 1 0.626 1.879 2.431 Vibration 2 0.740 1.540 1.092 Vibration 3 0.810 1.357 0.790 Vibration 4 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.627631D-49 -49.202296 -113.292473 Total V=0 0.110724D+14 13.044242 30.035478 Vib (Bot) 0.183032D-61 -61.737474 -142.155787 Vib (Bot) 1 0.118239D+01 0.072762 0.167542 Vib (Bot) 2 0.497049D+00 -0.303601 -0.699067 Vib (Bot) 3 0.379059D+00 -0.421293 -0.970063 Vib (Bot) 4 0.321429D+00 -0.492915 -1.134979 Vib (V=0) 0.322897D+01 0.509064 1.172163 Vib (V=0) 1 0.178377D+01 0.251338 0.578727 Vib (V=0) 2 0.120502D+01 0.080995 0.186499 Vib (V=0) 3 0.112744D+01 0.052095 0.119953 Vib (V=0) 4 0.109440D+01 0.039178 0.090210 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117322D+06 5.069381 11.672680 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000815 0.000000370 0.000000667 2 1 0.000000164 -0.000000016 0.000000021 3 6 -0.000000913 -0.000000279 0.000000766 4 6 0.000000147 0.000001529 -0.000001378 5 1 -0.000000066 -0.000000072 -0.000000150 6 6 0.000000076 -0.000001697 -0.000001483 7 1 0.000000076 0.000000444 0.000000113 8 1 0.000000076 -0.000000490 0.000000116 9 1 -0.000000088 0.000000079 -0.000000197 10 1 0.000000160 0.000000022 0.000000029 11 6 0.000000623 0.000000155 0.000000507 12 6 0.000000745 -0.000000073 0.000000781 13 1 -0.000000100 0.000000170 0.000000070 14 1 0.000000041 -0.000000012 0.000000076 15 1 -0.000000068 -0.000000135 0.000000013 16 1 -0.000000057 0.000000004 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001697 RMS 0.000000552 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001360 RMS 0.000000368 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00009 0.00257 0.00759 0.01584 0.01699 Eigenvalues --- 0.02803 0.03003 0.03091 0.03261 0.03349 Eigenvalues --- 0.03451 0.03783 0.04396 0.06535 0.06653 Eigenvalues --- 0.07174 0.07498 0.07620 0.08535 0.09237 Eigenvalues --- 0.10095 0.10405 0.10469 0.14233 0.15535 Eigenvalues --- 0.16531 0.24310 0.24744 0.25317 0.25328 Eigenvalues --- 0.25401 0.25421 0.26114 0.27130 0.27484 Eigenvalues --- 0.27921 0.33260 0.34595 0.35938 0.37471 Eigenvalues --- 0.43495 0.71434 Eigenvalue 1 is -9.39D-05 should be greater than 0.000000 Eigenvector: D43 D40 D42 D37 D41 1 -0.24198 -0.23751 -0.23751 -0.23504 -0.23503 D39 D36 D38 D35 D31 1 -0.23304 -0.23057 -0.23056 -0.22809 0.16987 Angle between quadratic step and forces= 76.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014950 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R2 2.52772 0.00000 0.00000 0.00000 0.00000 2.52771 R3 2.83517 0.00000 0.00000 0.00000 0.00000 2.83516 R4 2.83516 0.00000 0.00000 0.00000 0.00000 2.83516 R5 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R6 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 R7 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 R8 2.91010 0.00000 0.00000 -0.00001 -0.00001 2.91010 R9 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 R10 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 R11 2.91011 0.00000 0.00000 0.00000 0.00000 2.91011 R12 2.91150 0.00000 0.00000 0.00000 0.00000 2.91150 R13 2.08960 0.00000 0.00000 0.00000 0.00000 2.08960 R14 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 R15 2.08961 0.00000 0.00000 0.00000 0.00000 2.08961 R16 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A1 2.15215 0.00000 0.00000 -0.00001 -0.00001 2.15214 A2 2.04008 0.00000 0.00000 -0.00001 -0.00001 2.04007 A3 2.09095 0.00000 0.00000 0.00002 0.00002 2.09096 A4 2.09096 0.00000 0.00000 0.00003 0.00003 2.09100 A5 2.15215 0.00000 0.00000 -0.00001 -0.00001 2.15213 A6 2.04007 0.00000 0.00000 -0.00002 -0.00002 2.04005 A7 1.93873 0.00000 0.00000 0.00000 0.00000 1.93873 A8 1.89636 0.00000 0.00000 0.00001 0.00001 1.89637 A9 1.95125 0.00000 0.00000 -0.00001 -0.00001 1.95124 A10 1.85029 0.00000 0.00000 0.00000 0.00000 1.85029 A11 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A12 1.91150 0.00000 0.00000 0.00001 0.00001 1.91151 A13 1.89633 0.00000 0.00000 -0.00002 -0.00002 1.89631 A14 1.93872 0.00000 0.00000 -0.00002 -0.00002 1.93870 A15 1.95132 0.00000 0.00000 0.00006 0.00006 1.95138 A16 1.85028 0.00000 0.00000 -0.00001 -0.00001 1.85028 A17 1.91148 0.00000 0.00000 -0.00001 -0.00001 1.91148 A18 1.91277 0.00000 0.00000 -0.00001 -0.00001 1.91276 A19 2.00233 0.00000 0.00000 0.00001 0.00001 2.00234 A20 1.90179 0.00000 0.00000 0.00000 0.00000 1.90179 A21 1.89400 0.00000 0.00000 -0.00001 -0.00001 1.89399 A22 1.91364 0.00000 0.00000 -0.00001 -0.00001 1.91364 A23 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A24 1.84890 0.00000 0.00000 0.00000 0.00000 1.84891 A25 2.00236 0.00000 0.00000 0.00004 0.00004 2.00239 A26 1.90177 0.00000 0.00000 -0.00001 -0.00001 1.90176 A27 1.89401 0.00000 0.00000 0.00000 0.00000 1.89401 A28 1.91364 0.00000 0.00000 -0.00001 -0.00001 1.91363 A29 1.89690 0.00000 0.00000 -0.00001 -0.00001 1.89689 A30 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 D1 -3.13742 0.00000 0.00000 0.00003 0.00003 -3.13739 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00004 0.00000 0.00000 0.00004 0.00004 0.00008 D4 3.13746 0.00000 0.00000 0.00002 0.00002 3.13748 D5 -0.27732 0.00000 0.00000 -0.00006 -0.00006 -0.27738 D6 1.75150 0.00000 0.00000 -0.00006 -0.00006 1.75144 D7 -2.42006 0.00000 0.00000 -0.00005 -0.00005 -2.42011 D8 2.86814 0.00000 0.00000 -0.00007 -0.00007 2.86807 D9 -1.38622 0.00000 0.00000 -0.00007 -0.00007 -1.38629 D10 0.72541 0.00000 0.00000 -0.00006 -0.00006 0.72534 D11 1.38631 0.00000 0.00000 0.00016 0.00016 1.38647 D12 -2.86809 0.00000 0.00000 0.00013 0.00013 -2.86795 D13 -0.72532 0.00000 0.00000 0.00015 0.00015 -0.72518 D14 -1.75138 0.00000 0.00000 0.00018 0.00018 -1.75119 D15 0.27742 0.00000 0.00000 0.00015 0.00015 0.27757 D16 2.42018 0.00000 0.00000 0.00017 0.00017 2.42035 D17 -0.68664 0.00000 0.00000 -0.00012 -0.00012 -0.68676 D18 -2.83930 0.00000 0.00000 -0.00013 -0.00013 -2.83942 D19 1.43827 0.00000 0.00000 -0.00012 -0.00012 1.43815 D20 -2.84408 0.00000 0.00000 -0.00011 -0.00011 -2.84419 D21 1.28645 0.00000 0.00000 -0.00011 -0.00011 1.28634 D22 -0.71917 0.00000 0.00000 -0.00011 -0.00011 -0.71928 D23 1.41617 0.00000 0.00000 -0.00011 -0.00011 1.41606 D24 -0.73649 0.00000 0.00000 -0.00012 -0.00012 -0.73660 D25 -2.74210 0.00000 0.00000 -0.00011 -0.00011 -2.74221 D26 0.68620 0.00000 0.00000 -0.00032 -0.00032 0.68587 D27 2.83885 0.00000 0.00000 -0.00032 -0.00032 2.83853 D28 -1.43873 0.00000 0.00000 -0.00033 -0.00033 -1.43906 D29 -1.41661 0.00000 0.00000 -0.00033 -0.00033 -1.41695 D30 0.73604 0.00000 0.00000 -0.00033 -0.00033 0.73571 D31 2.74164 0.00000 0.00000 -0.00034 -0.00034 2.74130 D32 2.84366 0.00000 0.00000 -0.00031 -0.00031 2.84335 D33 -1.28687 0.00000 0.00000 -0.00031 -0.00031 -1.28718 D34 0.71873 0.00000 0.00000 -0.00032 -0.00032 0.71841 D35 0.00031 0.00000 0.00000 0.00031 0.00031 0.00061 D36 -2.14598 0.00000 0.00000 0.00030 0.00030 -2.14568 D37 2.12366 0.00000 0.00000 0.00032 0.00032 2.12398 D38 2.14660 0.00000 0.00000 0.00031 0.00031 2.14692 D39 0.00031 0.00000 0.00000 0.00031 0.00031 0.00063 D40 -2.01323 0.00000 0.00000 0.00033 0.00033 -2.01290 D41 -2.12303 0.00000 0.00000 0.00031 0.00031 -2.12272 D42 2.01387 0.00000 0.00000 0.00031 0.00031 2.01418 D43 0.00033 0.00000 0.00000 0.00032 0.00032 0.00065 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000584 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-7.486110D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0844 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3376 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R4 R(3,6) 1.5003 -DE/DX = 0.0 ! ! R5 R(3,10) 1.0844 -DE/DX = 0.0 ! ! R6 R(4,5) 1.1061 -DE/DX = 0.0 ! ! R7 R(4,7) 1.1109 -DE/DX = 0.0 ! ! R8 R(4,11) 1.54 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1109 -DE/DX = 0.0 ! ! R10 R(6,9) 1.1061 -DE/DX = 0.0 ! ! R11 R(6,12) 1.54 -DE/DX = 0.0 ! ! R12 R(11,12) 1.5407 -DE/DX = 0.0 ! ! R13 R(11,15) 1.1058 -DE/DX = 0.0 ! ! R14 R(11,16) 1.1077 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1058 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1077 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.3092 -DE/DX = 0.0 ! ! A2 A(2,1,4) 116.8881 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.8024 -DE/DX = 0.0 ! ! A4 A(1,3,6) 119.8033 -DE/DX = 0.0 ! ! A5 A(1,3,10) 123.3088 -DE/DX = 0.0 ! ! A6 A(6,3,10) 116.8874 -DE/DX = 0.0 ! ! A7 A(1,4,5) 111.0811 -DE/DX = 0.0 ! ! A8 A(1,4,7) 108.6532 -DE/DX = 0.0 ! ! A9 A(1,4,11) 111.7986 -DE/DX = 0.0 ! ! A10 A(5,4,7) 106.0139 -DE/DX = 0.0 ! ! A11 A(5,4,11) 109.5943 -DE/DX = 0.0 ! ! A12 A(7,4,11) 109.5209 -DE/DX = 0.0 ! ! A13 A(3,6,8) 108.6517 -DE/DX = 0.0 ! ! A14 A(3,6,9) 111.0804 -DE/DX = 0.0 ! ! A15 A(3,6,12) 111.8024 -DE/DX = 0.0 ! ! A16 A(8,6,9) 106.0135 -DE/DX = 0.0 ! ! A17 A(8,6,12) 109.52 -DE/DX = 0.0 ! ! A18 A(9,6,12) 109.5937 -DE/DX = 0.0 ! ! A19 A(4,11,12) 114.7252 -DE/DX = 0.0 ! ! A20 A(4,11,15) 108.9645 -DE/DX = 0.0 ! ! A21 A(4,11,16) 108.5183 -DE/DX = 0.0 ! ! A22 A(12,11,15) 109.6436 -DE/DX = 0.0 ! ! A23 A(12,11,16) 108.6849 -DE/DX = 0.0 ! ! A24 A(15,11,16) 105.9344 -DE/DX = 0.0 ! ! A25 A(6,12,11) 114.7266 -DE/DX = 0.0 ! ! A26 A(6,12,13) 108.9634 -DE/DX = 0.0 ! ! A27 A(6,12,14) 108.5187 -DE/DX = 0.0 ! ! A28 A(11,12,13) 109.6435 -DE/DX = 0.0 ! ! A29 A(11,12,14) 108.6844 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.9342 -DE/DX = 0.0 ! ! D1 D(2,1,3,6) -179.7608 -DE/DX = 0.0 ! ! D2 D(2,1,3,10) 0.0001 -DE/DX = 0.0 ! ! D3 D(4,1,3,6) 0.0023 -DE/DX = 0.0 ! ! D4 D(4,1,3,10) 179.7633 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) -15.8895 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) 100.3536 -DE/DX = 0.0 ! ! D7 D(2,1,4,11) -138.6593 -DE/DX = 0.0 ! ! D8 D(3,1,4,5) 164.3325 -DE/DX = 0.0 ! ! D9 D(3,1,4,7) -79.4244 -DE/DX = 0.0 ! ! D10 D(3,1,4,11) 41.5626 -DE/DX = 0.0 ! ! D11 D(1,3,6,8) 79.4295 -DE/DX = 0.0 ! ! D12 D(1,3,6,9) -164.3292 -DE/DX = 0.0 ! ! D13 D(1,3,6,12) -41.558 -DE/DX = 0.0 ! ! D14 D(10,3,6,8) -100.3465 -DE/DX = 0.0 ! ! D15 D(10,3,6,9) 15.8948 -DE/DX = 0.0 ! ! D16 D(10,3,6,12) 138.666 -DE/DX = 0.0 ! ! D17 D(1,4,11,12) -39.3417 -DE/DX = 0.0 ! ! D18 D(1,4,11,15) -162.6796 -DE/DX = 0.0 ! ! D19 D(1,4,11,16) 82.407 -DE/DX = 0.0 ! ! D20 D(5,4,11,12) -162.954 -DE/DX = 0.0 ! ! D21 D(5,4,11,15) 73.7081 -DE/DX = 0.0 ! ! D22 D(5,4,11,16) -41.2053 -DE/DX = 0.0 ! ! D23 D(7,4,11,12) 81.1405 -DE/DX = 0.0 ! ! D24 D(7,4,11,15) -42.1975 -DE/DX = 0.0 ! ! D25 D(7,4,11,16) -157.1108 -DE/DX = 0.0 ! ! D26 D(3,6,12,11) 39.3161 -DE/DX = 0.0 ! ! D27 D(3,6,12,13) 162.6541 -DE/DX = 0.0 ! ! D28 D(3,6,12,14) -82.4332 -DE/DX = 0.0 ! ! D29 D(8,6,12,11) -81.1661 -DE/DX = 0.0 ! ! D30 D(8,6,12,13) 42.1719 -DE/DX = 0.0 ! ! D31 D(8,6,12,14) 157.0846 -DE/DX = 0.0 ! ! D32 D(9,6,12,11) 162.9297 -DE/DX = 0.0 ! ! D33 D(9,6,12,13) -73.7323 -DE/DX = 0.0 ! ! D34 D(9,6,12,14) 41.1804 -DE/DX = 0.0 ! ! D35 D(4,11,12,6) 0.0175 -DE/DX = 0.0 ! ! D36 D(4,11,12,13) -122.9558 -DE/DX = 0.0 ! ! D37 D(4,11,12,14) 121.6766 -DE/DX = 0.0 ! ! D38 D(15,11,12,6) 122.9914 -DE/DX = 0.0 ! ! D39 D(15,11,12,13) 0.018 -DE/DX = 0.0 ! ! D40 D(15,11,12,14) -115.3495 -DE/DX = 0.0 ! ! D41 D(16,11,12,6) -121.6404 -DE/DX = 0.0 ! ! D42 D(16,11,12,13) 115.3862 -DE/DX = 0.0 ! ! D43 D(16,11,12,14) 0.0187 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RPM6|ZDO|C6H10|JD2615|08-Mar-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.2613518589,0.6689161394,-0.2492438928|H,-2.0 787198504,1.2644756681,-0.6404876542|C,-1.2614386268,-0.668693364,-0.2 493089132|C,-0.089354379,1.4144790556,0.3177429813|H,-0.1017291747,2.4 745167665,0.0021624121|C,-0.0895727257,-1.4144846239,0.31764762|H,-0.1 759619849,1.4233959781,1.4252343836|H,-0.1762994801,-1.4235685692,1.42 51304347|H,-0.1020666213,-2.4744726893,0.0019009066|H,-2.0788868776,-1 .2641043579,-0.6406141918|C,1.2490705356,0.7702699676,-0.088568262|C,1 .249012528,-0.7704300015,-0.0883950887|H,2.0449619214,-1.1421078544,0. 5832091784|H,1.5168053924,-1.1253965436,-1.1028835695|H,2.0452572678,1 .1420411816,0.5827010458|H,1.5165589343,1.124998247,-1.1032213904||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0017803|RMSD=9.089e-010|RMSF=5.5 19e-007|ZeroPoint=0.1353282|Thermal=0.1404166|Dipole=0.1777901,-0.0000 398,0.0979893|DipoleDeriv=-0.1410796,0.238353,0.0534808,0.1673755,-0.1 379371,0.0736976,0.0368248,0.0999365,-0.151045,0.1511885,-0.119005,0.0 036656,-0.060112,0.1369464,-0.020927,-0.0021215,-0.0417755,0.151268,-0 .1411361,-0.2383661,0.0534551,-0.1673818,-0.1378395,-0.0737078,0.03679 1,-0.0999597,-0.1510488,-0.1778583,0.0014747,-0.0317025,-0.0096954,-0. 329086,0.0023845,-0.0196917,-0.0681731,-0.3081802,0.0816159,0.0166193, 0.0004192,-0.0024637,0.1715331,-0.0106632,0.001027,-0.0003721,0.133865 ,-0.1778595,-0.0014871,-0.0316911,0.0096882,-0.3291076,-0.0023665,-0.0 196755,0.068193,-0.3081781,0.0978491,-0.0241383,-0.0125585,-0.00454,0. 1238345,-0.0040685,-0.0046526,0.0300866,0.1672801,0.0978519,0.0241526, -0.0125692,0.0045408,0.1238335,0.0040637,-0.0046618,-0.030088,0.167273 7,0.0816138,-0.0166049,0.0004209,0.0024735,0.1715333,0.0106682,0.00102 49,0.0003773,0.1338685,0.1512112,0.1190007,0.0036787,0.0601097,0.13691 47,0.0209262,-0.0021103,0.0417752,0.1512719,-0.2405707,-0.1123665,-0.0 289153,-0.0975166,-0.1543607,0.0217495,-0.0178872,0.0168493,-0.2611332 ,-0.2405246,0.1123715,-0.0289105,0.0975215,-0.1544029,-0.0217661,-0.01 78563,-0.0168522,-0.2611395,0.1149339,-0.0180597,0.0110655,-0.0285928, 0.094583,-0.0053607,0.019326,-0.0079942,0.1260931,0.1138928,-0.0216974 ,0.0045407,-0.0175523,0.0944744,0.0146007,-0.0128347,0.0213032,0.14184 38,0.1149487,0.0180611,0.0110617,0.0285898,0.0945817,0.00537,0.0193238 ,0.0079949,0.1260894,0.1138961,0.0216921,0.0045506,0.0175558,0.0944627 ,-0.0146007,-0.0128338,-0.0213012,0.1418538|Polar=38.0184951,0.0012787 ,57.6691346,3.1642905,0.00083,29.8255207|HyperPolar=-15.5551132,-0.002 1989,-28.0963689,0.0127043,-7.4391168,0.0007237,-20.043335,4.5605515,- 0.0032194,9.2783563|PG=C01 [X(C6H10)]|NImag=1||0.43845659,0.00498453,0 .87855000,0.13636770,0.00485463,0.21384861,-0.14127311,0.07806667,-0.0 4799706,0.17050311,0.07718842,-0.08989342,0.03692761,-0.09209870,0.121 94018,-0.04804366,0.03756539,-0.06423662,0.07087157,-0.04442330,0.0562 5017,-0.06283526,-0.00774625,-0.00289591,-0.00158788,0.02516724,-0.003 24213,0.43844428,0.00767780,-0.59565231,0.00425654,0.01207809,-0.03356 420,0.00526461,-0.00493974,0.87855717,-0.00289562,-0.00430809,-0.05847 120,-0.00341255,0.01211713,0.00403570,0.13637093,-0.00481500,0.2138535 7,-0.16740331,-0.06287173,-0.05270430,-0.02736016,-0.00775512,-0.01720 889,-0.00450921,-0.02644172,-0.00469163,0.47782759,-0.07366840,-0.1006 8018,-0.03562766,0.00373843,0.00538310,0.00251911,-0.02933327,-0.03722 063,-0.01440483,0.02324055,0.46759480,-0.05097310,-0.02881088,-0.08537 599,-0.01664546,-0.00359328,-0.00038831,-0.00596501,-0.01373579,0.0037 7437,0.01287255,0.01793830,0.40716061,-0.00592395,-0.02497420,0.002183 78,-0.00030043,-0.00088148,-0.00010734,-0.00183237,-0.00131329,-0.0012 4552,-0.03481857,0.00222847,-0.00049259,0.05090155,-0.01436414,-0.0263 7677,-0.00011529,-0.00015100,0.00043372,-0.00012951,-0.00105345,-0.000 33929,-0.00038995,0.00156969,-0.19558406,0.04939532,-0.00222557,0.2487 4038,-0.00305990,-0.00960484,0.00469205,-0.00015256,-0.00035317,0.0004 1707,-0.00114407,-0.00031481,-0.00036814,-0.00041448,0.05240988,-0.049 29637,0.00123621,-0.05770493,0.05438955,-0.00450064,0.02643600,-0.0046 8724,0.00197149,-0.00021502,-0.00333244,-0.16738120,0.06288711,-0.0526 9615,-0.00214374,-0.00049326,0.00113703,-0.00011169,0.00002819,0.00000 964,0.47783304,0.02932866,-0.03723096,0.01440212,-0.00040014,-0.002755 72,0.00014208,0.07368012,-0.10070672,0.03563688,0.00049267,-0.00499287 ,0.00062836,-0.00010558,0.00023651,0.00006164,-0.02324569,0.46759643,- 0.00596059,0.01373359,0.00377691,-0.00271799,-0.00022982,0.00684238,-0 .05096236,0.02881943,-0.08537281,0.00113646,-0.00062900,-0.00252117,0. 00005943,0.00002385,0.00005700,0.01287602,-0.01792903,0.40714689,-0.00 429989,-0.00607167,-0.02344037,-0.00105937,-0.00043107,-0.00001541,-0. 00073066,-0.00037253,-0.00060818,-0.03190804,-0.00003914,0.01049605,0. 00368712,-0.00036687,0.00064921,0.00047615,0.00004736,-0.00047031,0.04 941886,-0.00563709,0.00018163,-0.01671245,-0.00065379,-0.00024201,-0.0 0007579,-0.00077382,-0.00133106,-0.00058459,-0.00007452,-0.03374041,0. 00047092,-0.00115846,-0.00465159,0.02208261,-0.00019878,0.00012880,-0. 00030668,0.00028993,0.03880859,-0.01460317,-0.01040524,-0.02370884,-0. 00055350,-0.00009423,-0.00025885,0.00003936,0.00026719,-0.00005050,0.0 1440462,0.00045686,-0.20766969,0.00092468,0.00836012,-0.01414275,0.000 16748,-0.00012815,-0.00036941,-0.01530770,0.00794228,0.26111972,-0.000 73069,0.00037267,-0.00060810,-0.00035426,-0.00001318,0.00091345,-0.004 29498,0.00607530,-0.02343540,0.00047620,-0.00004733,-0.00047030,0.0000 1273,-0.00001144,0.00000257,-0.03190938,0.00003717,0.01051405,-0.00003 659,-0.00002763,-0.00003973,0.04942354,0.00077364,-0.00133120,0.000584 48,0.00019300,0.00001659,-0.00052273,0.00563886,0.00017572,0.01672029, 0.00019877,0.00012890,0.00030682,0.00001867,-0.00002395,-0.00002076,0. 00007171,-0.03374008,-0.00044407,0.00002757,-0.00027724,-0.00005621,-0 .00028806,0.03880975,0.00003935,-0.00026747,-0.00005053,-0.00035124,-0 .00000794,0.00043121,-0.01460005,0.01041209,-0.02370897,0.00016758,0.0 0012805,-0.00036933,0.00001803,0.00004402,0.00001492,0.01442341,-0.000 43078,-0.20766630,-0.00003972,0.00005620,0.00006472,-0.01533017,-0.007 97553,0.26111268,-0.00183181,0.00131365,-0.00124528,0.00017976,0.00041 793,-0.00034774,-0.00591894,0.02497027,0.00218676,-0.00011177,0.000105 61,0.00005938,-0.00003728,0.00001800,0.00000794,-0.03481829,-0.0022458 2,-0.00049869,0.00001275,-0.00001869,0.00001803,0.00368711,0.00115921, 0.00092544,0.05090315,0.00105380,-0.00033967,0.00039017,0.00000468,-0. 00024963,0.00028951,0.01436250,-0.02638396,0.00011123,-0.00002814,0.00 023649,-0.00002394,-0.00001800,-0.00001835,0.00001422,-0.00158752,-0.1 9556737,-0.04941825,0.00001143,-0.00002396,-0.00004403,0.00036648,-0.0 0464693,-0.00835868,0.00224732,0.24872064,-0.00114401,0.00031504,-0.00 036822,0.00006608,0.00024717,-0.00016993,-0.00305730,0.00960267,0.0046 9376,0.00000962,-0.00006156,0.00005705,0.00000793,-0.00001422,0.000019 54,-0.00042097,-0.05243282,-0.04931206,0.00000259,0.00002076,0.0000149 2,0.00064813,-0.02208121,-0.01414746,0.00124386,0.05773597,0.05440723, -0.00159280,-0.01208215,-0.00341536,0.00033211,-0.00003109,0.00132113, -0.14129357,-0.07805454,-0.04800965,0.00197153,0.00039964,-0.00271810, 0.00017969,-0.00000477,0.00006602,-0.02735938,-0.00373216,-0.01664572, -0.00035433,-0.00019288,-0.00035124,-0.00105900,0.00065388,-0.00055348 ,-0.00030040,0.00015111,-0.00015247,0.17052714,-0.02517127,-0.03355764 ,-0.01212025,0.00003084,-0.00069286,0.00002383,-0.07717631,-0.08986487 ,-0.03692392,0.00021472,-0.00275588,0.00022919,-0.00041800,-0.00024951 ,-0.00024716,0.00776141,0.00538242,0.00359613,0.00001315,0.00001658,0. 00000796,0.00043105,-0.00024209,0.00009427,0.00088164,0.00043352,0.000 35318,0.09208463,0.12190656,-0.00324551,-0.00526782,0.00403398,0.00132 111,-0.00002391,-0.00186924,-0.04805626,-0.03756180,-0.06424404,-0.003 33211,-0.00014251,0.00684243,-0.00034776,-0.00028940,-0.00016992,-0.01 720944,-0.00251606,-0.00038920,0.00091350,0.00052248,0.00043117,-0.000 01536,0.00007578,-0.00025883,-0.00010726,0.00012956,0.00041715,0.07088 738,0.04442017,0.05625990,-0.04219234,0.00002344,-0.00169269,-0.001193 22,-0.00105410,-0.00036785,-0.00348381,-0.00100731,-0.00100702,-0.1548 6486,0.04856996,0.03462809,-0.00892555,0.01469012,0.00159637,-0.002463 87,-0.02466683,0.00195740,-0.01222508,0.00712092,0.01426784,-0.0001827 5,-0.00022901,-0.00011150,-0.00229283,-0.00099055,0.00076725,0.0003702 7,0.00017894,-0.00013710,0.45227583,-0.00469589,0.00914493,0.00380898, -0.00055384,-0.00060348,-0.00115694,-0.00199708,-0.00232112,0.00032031 ,0.04346436,-0.08019843,-0.01543732,0.02590491,-0.02154286,-0.00497009 ,-0.01587330,-0.02288447,0.00376997,0.00617343,0.00083710,-0.00602794, 0.00034452,-0.00000103,0.00006258,-0.00112515,-0.00034126,0.00049835,0 .00037933,0.00011551,-0.00044420,-0.00978237,0.46039279,-0.00669617,0. 00221865,0.00509120,-0.00059676,-0.00054122,-0.00083781,-0.00065583,-0 .00028089,0.00100966,0.03236594,-0.01430593,-0.06563489,-0.00310239,0. 00136849,0.00415870,0.00109975,0.00753464,0.00258454,0.02596452,-0.012 95816,-0.01561373,0.00012778,0.00005377,-0.00014586,0.00068646,0.00025 105,-0.00010317,0.00018073,0.00004676,-0.00044477,-0.00711994,0.008692 82,0.41808350,-0.00348257,0.00100698,-0.00100730,0.00037006,-0.0001789 7,-0.00013698,-0.04218634,-0.00001699,-0.00169726,-0.00246024,0.024664 00,0.00195343,-0.00229262,0.00099086,0.00076766,-0.15488565,-0.0485611 5,0.03460794,-0.00018218,0.00022887,-0.00011152,-0.01223271,-0.0071227 4,0.01426827,-0.00893209,-0.01469257,0.00159366,-0.00119307,0.00105424 ,-0.00036740,-0.05933315,0.00150151,0.00054745,0.45226861,0.00199635,- 0.00232100,-0.00032021,-0.00037933,0.00011554,0.00044428,0.00470472,0. 00914479,-0.00380795,0.01587165,-0.02289134,-0.00377027,0.00112556,-0. 00034150,-0.00049856,-0.04345722,-0.08018805,0.01542431,-0.00034445,-0 .00000115,-0.00006274,-0.00617690,0.00083628,0.00602749,-0.02590682,-0 .02153722,0.00496291,0.00055409,-0.00060393,0.00115711,-0.00151003,-0. 18782438,0.00021640,0.00978343,0.46039304,-0.00065593,0.00028053,0.001 00930,0.00018069,-0.00004674,-0.00044476,-0.00670104,-0.00221744,0.005 08905,0.00109895,-0.00753797,0.00258605,0.00068724,-0.00025147,-0.0001 0336,0.03234857,0.01429197,-0.06562130,0.00012763,-0.00005401,-0.00014 582,0.02596544,0.01295622,-0.01560619,-0.00310740,-0.00137370,0.004159 22,-0.00059690,0.00054153,-0.00083765,0.00054663,-0.00018302,-0.057811 95,-0.00711962,-0.00870116,0.41808444,0.00010848,-0.00005511,0.0000788 1,0.00006070,-0.00000966,-0.00011678,-0.00237678,-0.00116802,0.0006726 9,-0.00016518,-0.00013698,0.00015257,0.00002627,0.00003433,-0.00001381 ,-0.03644919,-0.00030768,-0.01177959,0.00000447,0.00006452,0.00002996, -0.00053625,0.00021815,0.00020705,-0.00069832,-0.00054950,-0.00014096, -0.00023373,0.00017420,-0.00023943,-0.00139787,0.00945590,-0.00482922, -0.12394692,0.04281296,-0.07743372,0.16171211,-0.00009633,0.00008959,0 .00004446,0.00004738,-0.00002892,-0.00004850,-0.00102759,-0.00047413,0 .00036072,-0.00015651,-0.00166669,0.00016804,0.00026228,-0.00013906,-0 .00008848,-0.00736461,0.00429310,-0.00323674,0.00000115,-0.00001741,0. 00002377,-0.00005124,0.00053120,-0.00014423,-0.00056449,-0.00006099,-0 .00006360,-0.00008330,0.00012892,-0.00011146,0.01908398,-0.02619529,0. 01717373,0.04207504,-0.05226508,0.03535551,-0.05019273,0.07379825,0.00 004961,-0.00006313,-0.00000387,-0.00005393,0.00002068,0.00003122,0.000 82106,0.00039889,-0.00008482,0.00016602,-0.00020375,-0.00025259,0.0000 3866,0.00002292,0.00000392,-0.00001199,-0.00106382,0.00481175,0.000021 17,-0.00006441,0.00008935,0.00080389,0.00002759,0.00058943,-0.00006199 ,-0.00016783,0.00000420,0.00005667,-0.00008428,0.00010629,-0.00322407, 0.00740259,0.00090454,-0.07997487,0.03665628,-0.10237368,0.09632417,-0 .04699361,0.11811519,0.00011843,0.00018254,0.00004576,-0.00005000,0.00 001750,0.00000380,-0.00023977,-0.00024767,0.00034428,-0.00027906,0.000 05097,-0.00014058,0.00000118,0.00003822,0.00001746,-0.01781362,-0.0004 0631,0.02787156,0.00002663,-0.00000768,0.00001807,-0.00229436,-0.00125 699,0.00088894,0.00013132,-0.00025837,0.00057300,-0.00000510,-0.000051 49,0.00004884,0.00331626,0.00359912,0.00341698,-0.04342586,0.01398311, 0.03606928,0.00306763,-0.00224344,-0.01505200,0.05667885,-0.00008980,0 .00017425,0.00009727,0.00003520,-0.00002157,-0.00002189,0.00030780,-0. 00028343,0.00010942,-0.00025310,-0.00163531,0.00001156,0.00021586,-0.0 0011984,-0.00006211,-0.00515799,0.00373132,0.00700551,-0.00000370,0.00 000985,0.00000114,-0.00101386,-0.00022822,0.00038482,-0.00077458,0.000 03748,0.00076703,0.00004088,0.00003375,-0.00001828,0.00587199,-0.02673 368,-0.02529936,0.01422502,-0.04959321,-0.05120563,-0.00012569,0.00450 796,0.00417646,-0.01329112,0.07276967,-0.00009552,0.00001774,-0.000083 05,0.00001615,-0.00001276,0.00004028,0.00009435,-0.00014103,-0.0000686 7,-0.00007063,0.00021050,0.00001337,-0.00003851,-0.00004063,0.00005364 ,0.01620078,0.00180894,-0.01372728,0.00000711,-0.00000007,-0.00004891, 0.00089566,0.00031077,-0.00029987,0.00024029,0.00044704,0.00026999,-0. 00003106,0.00007057,0.00005098,0.00188118,-0.01213997,-0.00397200,0.03 801556,-0.05248148,-0.18491387,-0.00303486,-0.00289421,-0.02276685,-0. 05403656,0.06464337,0.22444943,-0.00237657,0.00116826,0.00067327,-0.00 023371,-0.00017412,-0.00023945,0.00010846,0.00005501,0.00007885,-0.036 45166,0.00030731,-0.01176727,-0.00069798,0.00054948,-0.00014102,-0.000 16511,0.00013686,0.00015238,-0.00053594,-0.00021815,0.00020741,0.00000 451,-0.00006444,0.00002997,0.00002622,-0.00003437,-0.00001381,0.000060 72,0.00000967,-0.00011681,-0.12400297,-0.04283609,-0.07741937,-0.00140 228,-0.00946138,-0.00482720,0.00078284,0.00045083,0.00015856,0.0000416 3,-0.00023661,-0.00003543,0.16177976,0.00102797,-0.00047433,-0.0003611 8,0.00008334,0.00012892,0.00011155,0.00009656,0.00008969,-0.00004447,0 .00736803,0.00429339,0.00323578,0.00056481,-0.00006091,0.00006357,0.00 015644,-0.00166837,-0.00016794,0.00005102,0.00053090,0.00014432,-0.000 00117,-0.00001738,-0.00002378,-0.00026254,-0.00013912,0.00008852,-0.00 004742,-0.00002893,0.00004856,-0.04209854,-0.05227543,-0.03534865,-0.0 1909244,-0.02619818,-0.01716052,-0.00045140,-0.00063555,-0.00020580,0. 00014042,-0.00186468,-0.00024753,0.05022413,0.07381250,0.00082151,-0.0 0039933,-0.00008512,0.00005672,0.00008428,0.00010636,0.00004952,0.0000 6313,-0.00000386,-0.00000075,0.00106415,0.00481453,-0.00006195,0.00016 783,0.00000446,0.00016630,0.00020420,-0.00025246,0.00080387,-0.0000275 2,0.00058888,0.00002111,0.00006437,0.00008933,0.00003870,-0.00002289,0 .00000390,-0.00005394,-0.00002068,0.00003125,-0.07996101,-0.03664934,- 0.10230791,-0.00321997,-0.00739260,0.00091208,0.00015871,0.00020666,0. 00089961,-0.00006082,-0.00014077,-0.00007395,0.09630304,0.04698002,0.1 1803342,-0.00024026,0.00024712,0.00034449,-0.00000509,0.00005153,0.000 04900,0.00011831,-0.00018251,0.00004569,-0.01779958,0.00041298,0.02787 255,0.00013166,0.00025826,0.00057285,-0.00027898,-0.00005101,-0.000140 75,-0.00229416,0.00125732,0.00088934,0.00002660,0.00000769,0.00001806, 0.00000116,-0.00003822,0.00001749,-0.00005006,-0.00001752,0.00000386,- 0.04340396,-0.01395943,0.03603028,0.00331713,-0.00359567,0.00341760,0. 00004170,-0.00014059,-0.00006089,0.00072603,0.00024958,-0.00000852,0.0 0306206,0.00224100,-0.01506099,0.05664760,-0.00030821,-0.00028308,-0.0 0010913,-0.00004092,0.00003373,0.00001821,0.00008967,0.00017418,-0.000 09729,0.00515988,0.00372944,-0.00701283,0.00077407,0.00003708,-0.00076 721,0.00025308,-0.00163364,-0.00001127,0.00101439,-0.00022847,-0.00038 511,0.00000364,0.00000980,-0.00000110,-0.00021558,-0.00011969,0.000062 02,-0.00003519,-0.00002155,0.00002187,-0.01420067,-0.04956917,0.051177 80,-0.00586503,-0.02672486,0.02530600,0.00023650,-0.00186590,0.0001411 3,-0.00024894,-0.00078439,0.00044888,0.00012382,0.00450745,-0.00418140 ,0.01325961,0.07273903,0.00009469,0.00014116,-0.00006861,-0.00003109,- 0.00007059,0.00005094,-0.00009558,-0.00001772,-0.00008309,0.01620134,- 0.00181369,-0.01373938,0.00024014,-0.00044725,0.00026946,-0.00007046,- 0.00021011,0.00001322,0.00089617,-0.00031122,-0.00030022,0.00000711,0. 00000008,-0.00004892,-0.00003848,0.00004065,0.00005365,0.00001617,0.00 001277,0.00004028,0.03797628,0.05245352,-0.18496010,0.00188081,0.01214 589,-0.00398161,-0.00003533,0.00024794,-0.00007389,-0.00000843,-0.0004 4829,0.00107666,-0.00304286,0.00288756,-0.02276070,-0.05399050,-0.0646 1083,0.22451222||0.00000081,-0.00000037,-0.00000067,-0.00000016,0.0000 0002,-0.00000002,0.00000091,0.00000028,-0.00000077,-0.00000015,-0.0000 0153,0.00000138,0.00000007,0.00000007,0.00000015,-0.00000008,0.0000017 0,0.00000148,-0.00000008,-0.00000044,-0.00000011,-0.00000008,0.0000004 9,-0.00000012,0.00000009,-0.00000008,0.00000020,-0.00000016,-0.0000000 2,-0.00000003,-0.00000062,-0.00000015,-0.00000051,-0.00000074,0.000000 07,-0.00000078,0.00000010,-0.00000017,-0.00000007,-0.00000004,0.000000 01,-0.00000008,0.00000007,0.00000014,-0.00000001,0.00000006,0.,-0.0000 0005|||@ TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 15:08:43 2018.