Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8236. 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 25-Feb-2018 ****************************************** %chk=H:\2017-2018 labs\computational\excercise 1\upload\yz20215_E1_cyclohexene M O.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41462 0.09428 0.31826 C -0.669 1.30127 -0.16985 C 0.66866 1.30144 -0.16988 C 1.41461 0.09465 0.31823 C 0.77053 -1.2142 -0.17551 C -0.77023 -1.21437 -0.17558 H -1.42369 0.10724 1.42903 H -2.47452 0.12748 0.00415 H -1.26452 2.1426 -0.50636 H 1.42374 0.10766 1.429 H 2.47447 0.12812 0.00405 H 1.26395 2.14292 -0.50641 H -1.12497 -1.41433 -1.20562 H -1.14192 -2.05312 0.44169 H 1.14236 -2.05279 0.44189 H 1.12541 -1.41421 -1.20549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.1109 estimate D2E/DX2 ! ! R4 R(1,8) 1.106 estimate D2E/DX2 ! ! R5 R(2,3) 1.3377 estimate D2E/DX2 ! ! R6 R(2,9) 1.0843 estimate D2E/DX2 ! ! R7 R(3,4) 1.5003 estimate D2E/DX2 ! ! R8 R(3,12) 1.0843 estimate D2E/DX2 ! ! R9 R(4,5) 1.54 estimate D2E/DX2 ! ! R10 R(4,10) 1.1109 estimate D2E/DX2 ! ! R11 R(4,11) 1.106 estimate D2E/DX2 ! ! R12 R(5,6) 1.5408 estimate D2E/DX2 ! ! R13 R(5,15) 1.1057 estimate D2E/DX2 ! ! R14 R(5,16) 1.1076 estimate D2E/DX2 ! ! R15 R(6,13) 1.1076 estimate D2E/DX2 ! ! R16 R(6,14) 1.1057 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.7981 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.6616 estimate D2E/DX2 ! ! A3 A(2,1,8) 111.0826 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.5095 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.5989 estimate D2E/DX2 ! ! A6 A(7,1,8) 106.0109 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.8066 estimate D2E/DX2 ! ! A8 A(1,2,9) 116.887 estimate D2E/DX2 ! ! A9 A(3,2,9) 123.306 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.8071 estimate D2E/DX2 ! ! A11 A(2,3,12) 123.306 estimate D2E/DX2 ! ! A12 A(4,3,12) 116.8866 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.7995 estimate D2E/DX2 ! ! A14 A(3,4,10) 108.661 estimate D2E/DX2 ! ! A15 A(3,4,11) 111.0825 estimate D2E/DX2 ! ! A16 A(5,4,10) 109.5091 estimate D2E/DX2 ! ! A17 A(5,4,11) 109.5986 estimate D2E/DX2 ! ! A18 A(10,4,11) 106.0109 estimate D2E/DX2 ! ! A19 A(4,5,6) 114.7292 estimate D2E/DX2 ! ! A20 A(4,5,15) 108.9597 estimate D2E/DX2 ! ! A21 A(4,5,16) 108.518 estimate D2E/DX2 ! ! A22 A(6,5,15) 109.6461 estimate D2E/DX2 ! ! A23 A(6,5,16) 108.6835 estimate D2E/DX2 ! ! A24 A(15,5,16) 105.9342 estimate D2E/DX2 ! ! A25 A(1,6,5) 114.7286 estimate D2E/DX2 ! ! A26 A(1,6,13) 108.518 estimate D2E/DX2 ! ! A27 A(1,6,14) 108.9601 estimate D2E/DX2 ! ! A28 A(5,6,13) 108.6835 estimate D2E/DX2 ! ! A29 A(5,6,14) 109.6461 estimate D2E/DX2 ! ! A30 A(13,6,14) 105.9344 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -41.5534 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 138.6538 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 79.4247 estimate D2E/DX2 ! ! D4 D(7,1,2,9) -100.3681 estimate D2E/DX2 ! ! D5 D(8,1,2,3) -164.3299 estimate D2E/DX2 ! ! D6 D(8,1,2,9) 15.8772 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 39.3259 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -82.4231 estimate D2E/DX2 ! ! D9 D(2,1,6,14) 162.6662 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -81.1588 estimate D2E/DX2 ! ! D11 D(7,1,6,13) 157.0923 estimate D2E/DX2 ! ! D12 D(7,1,6,14) 42.1815 estimate D2E/DX2 ! ! D13 D(8,1,6,5) 162.9431 estimate D2E/DX2 ! ! D14 D(8,1,6,13) 41.1942 estimate D2E/DX2 ! ! D15 D(8,1,6,14) -73.7166 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -0.0009 estimate D2E/DX2 ! ! D17 D(1,2,3,12) -179.7789 estimate D2E/DX2 ! ! D18 D(9,2,3,4) 179.778 estimate D2E/DX2 ! ! D19 D(9,2,3,12) 0.0 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 41.5516 estimate D2E/DX2 ! ! D21 D(2,3,4,10) -79.4266 estimate D2E/DX2 ! ! D22 D(2,3,4,11) 164.3286 estimate D2E/DX2 ! ! D23 D(12,3,4,5) -138.6565 estimate D2E/DX2 ! ! D24 D(12,3,4,10) 100.3654 estimate D2E/DX2 ! ! D25 D(12,3,4,11) -15.8794 estimate D2E/DX2 ! ! D26 D(3,4,5,6) -39.3159 estimate D2E/DX2 ! ! D27 D(3,4,5,15) -162.6562 estimate D2E/DX2 ! ! D28 D(3,4,5,16) 82.4334 estimate D2E/DX2 ! ! D29 D(10,4,5,6) 81.1687 estimate D2E/DX2 ! ! D30 D(10,4,5,15) -42.1717 estimate D2E/DX2 ! ! D31 D(10,4,5,16) -157.082 estimate D2E/DX2 ! ! D32 D(11,4,5,6) -162.9337 estimate D2E/DX2 ! ! D33 D(11,4,5,15) 73.7259 estimate D2E/DX2 ! ! D34 D(11,4,5,16) -41.1844 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -0.0069 estimate D2E/DX2 ! ! D36 D(4,5,6,13) 121.6519 estimate D2E/DX2 ! ! D37 D(4,5,6,14) -122.9794 estimate D2E/DX2 ! ! D38 D(15,5,6,1) 122.9655 estimate D2E/DX2 ! ! D39 D(15,5,6,13) -115.3758 estimate D2E/DX2 ! ! D40 D(15,5,6,14) -0.007 estimate D2E/DX2 ! ! D41 D(16,5,6,1) -121.666 estimate D2E/DX2 ! ! D42 D(16,5,6,13) -0.0072 estimate D2E/DX2 ! ! D43 D(16,5,6,14) 115.3615 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414620 0.094283 0.318264 2 6 0 -0.669001 1.301268 -0.169854 3 6 0 0.668655 1.301437 -0.169878 4 6 0 1.414607 0.094653 0.318231 5 6 0 0.770533 -1.214199 -0.175508 6 6 0 -0.770227 -1.214370 -0.175576 7 1 0 -1.423686 0.107240 1.429030 8 1 0 -2.474515 0.127484 0.004148 9 1 0 -1.264519 2.142603 -0.506364 10 1 0 1.423735 0.107658 1.428997 11 1 0 2.474474 0.128115 0.004053 12 1 0 1.263948 2.142923 -0.506410 13 1 0 -1.124974 -1.414327 -1.205618 14 1 0 -1.141923 -2.053119 0.441688 15 1 0 1.142362 -2.052790 0.441892 16 1 0 1.125414 -1.414207 -1.205494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500340 0.000000 3 C 2.456733 1.337656 0.000000 4 C 2.829227 2.456740 1.500341 0.000000 5 C 2.594384 2.898252 2.517704 1.540033 0.000000 6 C 1.540030 2.517680 2.898223 2.594395 1.540760 7 H 1.110879 2.133467 2.891454 3.047940 3.022473 8 H 1.105960 2.160538 3.359757 3.901922 3.516067 9 H 2.213178 1.084309 2.134934 3.471566 3.939419 10 H 3.047977 2.891466 2.133461 1.110880 2.179086 11 H 3.901913 3.359757 2.160537 1.105959 2.176572 12 H 3.471562 2.134934 1.084309 2.213174 3.409285 13 H 2.163796 2.941968 3.415441 3.323945 2.166593 14 H 2.168163 3.442318 3.860732 3.341259 2.177661 15 H 3.341162 3.860696 3.442310 2.168161 1.105746 16 H 3.324027 3.415594 2.942083 2.163800 1.107617 6 7 8 9 10 6 C 0.000000 7 H 2.179087 0.000000 8 H 2.176573 1.770576 0.000000 9 H 3.409254 2.813145 2.405289 0.000000 10 H 3.022562 2.847421 4.150535 3.887587 0.000000 11 H 3.516051 4.150500 4.948989 4.277705 1.770575 12 H 3.939383 3.887584 4.277706 2.528467 2.813119 13 H 1.107617 3.057084 2.379491 3.627696 3.969074 14 H 1.105745 2.391942 2.592734 4.303245 3.496618 15 H 2.177662 3.496394 4.245823 4.928853 2.391878 16 H 2.166592 3.969059 4.098723 4.341827 3.057059 11 12 13 14 15 11 H 0.000000 12 H 2.405285 0.000000 13 H 4.098592 4.341643 0.000000 14 H 4.245896 4.928882 1.766907 0.000000 15 H 2.592792 4.303262 2.874498 2.284285 0.000000 16 H 2.379438 3.627821 2.250388 2.874410 1.766906 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414620 0.094278 0.318264 2 6 0 -0.669005 1.301266 -0.169854 3 6 0 0.668651 1.301439 -0.169878 4 6 0 1.414607 0.094657 0.318231 5 6 0 0.770537 -1.214197 -0.175508 6 6 0 -0.770223 -1.214373 -0.175576 7 1 0 -1.423686 0.107235 1.429030 8 1 0 -2.474515 0.127475 0.004148 9 1 0 -1.264526 2.142599 -0.506364 10 1 0 1.423735 0.107663 1.428997 11 1 0 2.474474 0.128123 0.004053 12 1 0 1.263941 2.142927 -0.506410 13 1 0 -1.124969 -1.414331 -1.205618 14 1 0 -1.141916 -2.053123 0.441688 15 1 0 1.142369 -2.052786 0.441892 16 1 0 1.125419 -1.414203 -1.205494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088535 4.6008556 2.5802371 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.673244896021 0.178159612183 0.601431962281 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.264236817628 2.459035422792 -0.320977378251 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 C3 Shell 3 SP 6 bf 9 - 12 1.263566681301 2.459363243741 -0.321022731678 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 13 - 16 2.673219299375 0.178876698432 0.601369601318 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 C5 Shell 5 SP 6 bf 17 - 20 1.456104105191 -2.294499202144 -0.331661889806 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 C6 Shell 6 SP 6 bf 21 - 24 -1.455510330217 -2.294832086655 -0.331790391184 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 25 - 25 -2.690377235062 0.202644736367 2.700475500002 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 26 - 26 -4.676156385536 0.240893708412 0.007838748323 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 27 - 27 -2.389608064104 4.048924393676 -0.956889119228 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 28 - 28 2.690468637293 0.203452644502 2.700413139039 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 H11 Shell 11 S 6 bf 29 - 29 4.676077455086 0.242117415222 0.007659224341 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 2.388502099885 4.049545092086 -0.956976046631 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -2.125883742462 -2.672698297868 -2.278287676553 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 -2.157908671973 -3.879840340899 0.834669520506 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 2.158764385382 -3.879204178776 0.835055024637 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 2.126733269487 -2.672457302819 -2.278053350513 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 146.4656791902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178023344247E-02 A.U. after 12 cycles NFock= 11 Conv=0.20D-08 -V/T= 0.9999 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 1 1 C 1S 0.35647 -0.46430 0.01531 0.36647 0.07362 2 1PX 0.09267 0.02195 0.02415 -0.11416 -0.00741 3 1PY -0.00580 0.00879 0.18618 0.01410 0.27943 4 1PZ -0.03727 0.02468 -0.00129 0.08373 0.01301 5 2 C 1S 0.35188 -0.19882 0.43323 -0.20258 0.28111 6 1PX 0.07195 0.15573 0.13512 -0.20380 -0.20604 7 1PY -0.09512 0.07844 0.05043 -0.16647 0.01367 8 1PZ 0.02966 -0.02936 0.00071 0.09573 0.01262 9 3 C 1S 0.35188 0.19877 0.43325 -0.20259 -0.28110 10 1PX -0.07193 0.15577 -0.13511 0.20384 -0.20605 11 1PY -0.09513 -0.07840 0.05038 -0.16642 -0.01372 12 1PZ 0.02966 0.02936 0.00071 0.09573 -0.01262 13 4 C 1S 0.35646 0.46431 0.01536 0.36646 -0.07363 14 1PX -0.09267 0.02195 -0.02420 0.11416 -0.00734 15 1PY -0.00583 -0.00881 0.18617 0.01413 -0.27944 16 1PZ -0.03727 -0.02467 -0.00129 0.08373 -0.01299 17 5 C 1S 0.35636 0.24378 -0.38380 -0.19727 0.34952 18 1PX -0.04848 0.14707 0.07131 0.14547 0.18698 19 1PY 0.07674 0.07747 0.06884 0.15985 -0.06296 20 1PZ 0.02013 0.02737 0.00588 0.09191 -0.00553 21 6 C 1S 0.35636 -0.24374 -0.38382 -0.19728 -0.34951 22 1PX 0.04846 0.14710 -0.07131 -0.14551 0.18697 23 1PY 0.07675 -0.07744 0.06881 0.15982 0.06299 24 1PZ 0.02014 -0.02737 0.00587 0.09191 0.00555 25 7 H 1S 0.14654 -0.19401 0.00659 0.21340 0.04099 26 8 H 1S 0.12784 -0.22542 -0.00168 0.21368 0.04001 27 9 H 1S 0.10934 -0.10022 0.18333 -0.11820 0.20148 28 10 H 1S 0.14654 0.19401 0.00661 0.21340 -0.04099 29 11 H 1S 0.12784 0.22542 -0.00166 0.21368 -0.04001 30 12 H 1S 0.10934 0.10021 0.18334 -0.11820 -0.20147 31 13 H 1S 0.14210 -0.11447 -0.17206 -0.12809 -0.20122 32 14 H 1S 0.13565 -0.11428 -0.18867 -0.10175 -0.22130 33 15 H 1S 0.13565 0.11429 -0.18866 -0.10174 0.22130 34 16 H 1S 0.14209 0.11449 -0.17206 -0.12809 0.20122 6 7 8 9 10 O O O O O Eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 1 1 C 1S -0.21254 -0.02343 -0.01948 -0.01641 -0.03687 2 1PX 0.12820 0.33690 -0.01079 0.03939 0.25710 3 1PY 0.06620 -0.00957 -0.06073 0.39729 0.00594 4 1PZ -0.22489 0.06063 0.30972 0.14632 0.37337 5 2 C 1S 0.26386 -0.02193 0.01150 0.01731 0.08312 6 1PX -0.17552 0.23106 0.07569 -0.28006 -0.03428 7 1PY 0.11919 -0.29521 0.19256 -0.08332 0.07501 8 1PZ -0.07908 0.13940 0.07340 0.21881 0.04503 9 3 C 1S -0.26386 -0.02199 0.01145 0.01728 -0.08312 10 1PX -0.17542 -0.23102 -0.07577 0.28008 -0.03441 11 1PY -0.11922 -0.29529 0.19251 -0.08327 -0.07499 12 1PZ 0.07904 0.13943 0.07343 0.21880 -0.04504 13 4 C 1S 0.21255 -0.02338 -0.01943 -0.01640 0.03688 14 1PX 0.12830 -0.33686 0.01084 -0.03946 0.25713 15 1PY -0.06614 -0.00967 -0.06071 0.39728 -0.00597 16 1PZ 0.22480 0.06070 0.30980 0.14624 -0.37335 17 5 C 1S -0.18457 0.00169 0.00423 -0.00726 -0.05839 18 1PX -0.07744 -0.16898 -0.01287 -0.28524 -0.00061 19 1PY 0.10951 0.16954 -0.20868 -0.24025 0.13719 20 1PZ 0.11174 0.10108 0.38366 -0.16281 -0.22345 21 6 C 1S 0.18457 0.00173 0.00428 -0.00725 0.05838 22 1PX -0.07747 0.16892 0.01286 0.28530 -0.00064 23 1PY -0.10951 0.16955 -0.20872 -0.24021 -0.13720 24 1PZ -0.11188 0.10106 0.38362 -0.16277 0.22343 25 7 H 1S -0.24225 0.02474 0.20188 0.10222 0.25023 26 8 H 1S -0.13698 -0.23885 -0.06266 -0.05721 -0.28493 27 9 H 1S 0.27121 -0.27290 0.06112 0.02868 0.09393 28 10 H 1S 0.24220 0.02479 0.20195 0.10218 -0.25020 29 11 H 1S 0.13704 -0.23882 -0.06264 -0.05717 0.28496 30 12 H 1S -0.27117 -0.27296 0.06105 0.02865 -0.09397 31 13 H 1S 0.18240 -0.12091 -0.21739 0.07187 -0.10557 32 14 H 1S 0.11730 -0.08624 0.25483 -0.00689 0.20354 33 15 H 1S -0.11734 -0.08625 0.25481 -0.00694 -0.20355 34 16 H 1S -0.18232 -0.12097 -0.21743 0.07189 0.10557 11 12 13 14 15 O O O O O Eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 1 1 C 1S -0.01328 0.09728 0.00590 0.02358 0.00278 2 1PX -0.13173 0.43202 0.00085 0.02628 -0.32957 3 1PY 0.06224 0.00550 -0.17508 -0.34462 0.03025 4 1PZ 0.11132 -0.13579 0.31436 -0.17282 -0.03548 5 2 C 1S 0.02869 0.03643 -0.06265 0.01257 -0.01289 6 1PX 0.34777 0.00352 0.09855 -0.00100 0.26340 7 1PY -0.10835 -0.27834 0.28673 0.15491 -0.01534 8 1PZ 0.15628 0.08457 0.05331 -0.12729 -0.08849 9 3 C 1S 0.02871 -0.03643 -0.06265 -0.01258 -0.01288 10 1PX -0.34773 0.00346 -0.09862 -0.00111 -0.26340 11 1PY -0.10842 0.27830 0.28676 -0.15490 -0.01531 12 1PZ 0.15630 -0.08457 0.05329 0.12725 -0.08855 13 4 C 1S -0.01329 -0.09728 0.00588 -0.02358 0.00279 14 1PX 0.13166 0.43203 -0.00077 0.02637 0.32954 15 1PY 0.06227 -0.00534 -0.17510 0.34462 0.03014 16 1PZ 0.11137 0.13575 0.31439 0.17280 -0.03555 17 5 C 1S -0.07631 -0.04095 0.02846 -0.00109 0.01845 18 1PX 0.29989 0.00488 -0.10523 -0.02838 -0.44147 19 1PY -0.24697 -0.27684 0.20706 -0.24335 -0.03266 20 1PZ -0.19553 0.04925 -0.25162 -0.34973 0.02819 21 6 C 1S -0.07632 0.04094 0.02847 0.00110 0.01845 22 1PX -0.29982 0.00479 0.10521 -0.02820 0.44148 23 1PY -0.24703 0.27680 0.20713 0.24332 -0.03267 24 1PZ -0.19558 -0.04921 -0.25166 0.34973 0.02801 25 7 H 1S 0.07747 -0.05465 0.24648 -0.13166 -0.02973 26 8 H 1S 0.06476 -0.24175 -0.06886 0.02366 0.27713 27 9 H 1S -0.23085 -0.17450 0.07919 0.14810 -0.12162 28 10 H 1S 0.07752 0.05464 0.24650 0.13166 -0.02977 29 11 H 1S 0.06470 0.24174 -0.06887 -0.02352 0.27713 30 12 H 1S -0.23083 0.17449 0.07923 -0.14816 -0.12153 31 13 H 1S 0.20168 0.01625 0.14498 -0.29554 -0.12432 32 14 H 1S 0.09556 -0.16303 -0.24677 0.01672 -0.08099 33 15 H 1S 0.09556 0.16306 -0.24674 -0.01681 -0.08095 34 16 H 1S 0.20169 -0.01624 0.14493 0.29549 -0.12449 16 17 18 19 20 O O V V V Eigenvalues -- -0.39562 -0.34798 0.05455 0.14760 0.15683 1 1 C 1S -0.01461 -0.00831 -0.01452 -0.06337 0.08407 2 1PX 0.01004 -0.04316 -0.01589 -0.05875 0.19134 3 1PY -0.24045 -0.04444 0.01454 0.47982 -0.04921 4 1PZ 0.20880 -0.18216 -0.00403 0.04524 -0.08193 5 2 C 1S -0.01651 0.00420 0.00475 -0.08014 -0.05217 6 1PX 0.02385 0.01123 -0.00159 0.07910 0.13540 7 1PY 0.25937 0.22783 0.25099 0.19629 0.09414 8 1PZ -0.08385 0.59320 0.64115 -0.10658 0.01804 9 3 C 1S 0.01651 0.00419 -0.00475 -0.08014 0.05219 10 1PX 0.02390 -0.01126 -0.00154 -0.07915 0.13544 11 1PY -0.25937 0.22783 -0.25100 0.19627 -0.09413 12 1PZ 0.08384 0.59320 -0.64115 -0.10658 -0.01804 13 4 C 1S 0.01460 -0.00831 0.01451 -0.06337 -0.08411 14 1PX 0.00998 0.04317 -0.01588 0.05862 0.19138 15 1PY 0.24046 -0.04443 -0.01455 0.47984 0.04929 16 1PZ -0.20880 -0.18217 0.00403 0.04522 0.08196 17 5 C 1S -0.00985 0.05004 -0.03814 0.11922 -0.14089 18 1PX -0.01345 0.00328 -0.05050 0.10681 0.59158 19 1PY -0.24076 0.10044 -0.07814 0.34720 0.08210 20 1PZ 0.27835 0.05949 -0.03008 0.12196 0.02995 21 6 C 1S 0.00984 0.05004 0.03815 0.11920 0.14091 22 1PX -0.01352 -0.00331 -0.05052 -0.10695 0.59158 23 1PY 0.24076 0.10044 0.07813 0.34716 -0.08191 24 1PZ -0.27834 0.05949 0.03008 0.12199 -0.02989 25 7 H 1S 0.16774 -0.18435 -0.11202 -0.00162 0.01458 26 8 H 1S -0.07313 0.08338 0.03463 -0.01505 0.15981 27 9 H 1S 0.18529 -0.01127 -0.00541 -0.13016 0.07465 28 10 H 1S -0.16773 -0.18436 0.11202 -0.00162 -0.01461 29 11 H 1S 0.07314 0.08339 -0.03463 -0.01504 -0.15981 30 12 H 1S -0.18530 -0.01127 0.00542 -0.13016 -0.07465 31 13 H 1S 0.19562 -0.04040 -0.00772 0.07913 0.05659 32 14 H 1S -0.28518 -0.01137 -0.01892 0.11494 0.07039 33 15 H 1S 0.28519 -0.01136 0.01892 0.11493 -0.07038 34 16 H 1S -0.19559 -0.04041 0.00772 0.07915 -0.05658 21 22 23 24 25 V V V V V Eigenvalues -- 0.17053 0.17148 0.18696 0.20182 0.21161 1 1 C 1S -0.24776 -0.01602 0.17357 0.05481 -0.03043 2 1PX -0.31418 0.02026 0.25492 0.20016 0.20705 3 1PY -0.08678 0.48037 -0.00029 0.04202 -0.00586 4 1PZ 0.27829 -0.00224 -0.22549 0.12358 0.31968 5 2 C 1S 0.17020 -0.15860 -0.07398 -0.05219 0.11731 6 1PX -0.12873 0.20204 0.29182 0.03368 0.18294 7 1PY -0.31413 0.19915 0.14509 0.05138 -0.09993 8 1PZ 0.09558 -0.13981 0.00372 -0.03645 -0.03567 9 3 C 1S 0.17018 0.15861 0.07399 -0.05218 -0.11731 10 1PX 0.12878 0.20210 0.29186 -0.03368 0.18291 11 1PY -0.31407 -0.19912 -0.14503 0.05136 0.09999 12 1PZ 0.09557 0.13981 -0.00372 -0.03647 0.03566 13 4 C 1S -0.24775 0.01600 -0.17358 0.05479 0.03044 14 1PX 0.31418 0.02040 0.25495 -0.20017 0.20701 15 1PY -0.08666 -0.48036 0.00035 0.04199 0.00591 16 1PZ 0.27827 0.00228 0.22547 0.12367 -0.31969 17 5 C 1S 0.09819 -0.15221 0.24524 -0.02917 0.03626 18 1PX 0.05656 -0.06119 -0.24286 -0.00050 -0.10909 19 1PY 0.18630 -0.31369 0.23911 -0.16195 0.06177 20 1PZ 0.13517 -0.10168 0.15183 0.33708 -0.16181 21 6 C 1S 0.09816 0.15222 -0.24523 -0.02920 -0.03627 22 1PX -0.05668 -0.06127 -0.24279 0.00050 -0.10910 23 1PY 0.18626 0.31368 -0.23914 -0.16201 -0.06185 24 1PZ 0.13519 0.10173 -0.15193 0.33699 0.16187 25 7 H 1S -0.12122 0.01617 0.11441 -0.18838 -0.31383 26 8 H 1S -0.03527 0.02094 0.04013 0.19858 0.32309 27 9 H 1S 0.08693 0.05463 0.13785 0.00771 0.06894 28 10 H 1S -0.12122 -0.01619 -0.11439 -0.18845 0.31382 29 11 H 1S -0.03524 -0.02094 -0.04014 0.19863 -0.32309 30 12 H 1S 0.08694 -0.05462 -0.13785 0.00770 -0.06895 31 13 H 1S 0.09944 0.00931 -0.09242 0.34283 0.14570 32 14 H 1S -0.04914 0.06288 0.02739 -0.31434 -0.15305 33 15 H 1S -0.04914 -0.06290 -0.02735 -0.31439 0.15298 34 16 H 1S 0.09944 -0.00928 0.09236 0.34288 -0.14562 26 27 28 29 30 V V V V V Eigenvalues -- 0.21383 0.22908 0.23240 0.23274 0.23833 1 1 C 1S -0.05937 -0.23095 -0.20963 -0.09386 0.27067 2 1PX 0.24832 0.01785 0.00730 -0.01982 -0.14896 3 1PY 0.01104 -0.05743 0.02104 0.02104 0.12619 4 1PZ 0.23838 0.01996 -0.26760 -0.20228 0.03089 5 2 C 1S -0.13045 0.39310 -0.16165 0.20872 -0.24359 6 1PX 0.08658 0.20465 0.12599 0.08609 0.22249 7 1PY -0.09331 0.00935 -0.15010 0.15564 -0.10060 8 1PZ 0.01976 -0.00650 0.08268 -0.03347 0.03356 9 3 C 1S -0.13047 -0.39310 -0.16098 -0.20924 -0.24360 10 1PX -0.08655 0.20465 -0.12624 0.08573 -0.22243 11 1PY -0.09332 -0.00931 -0.14970 -0.15608 -0.10062 12 1PZ 0.01977 0.00650 0.08260 0.03371 0.03354 13 4 C 1S -0.05935 0.23093 -0.20995 0.09326 0.27066 14 1PX -0.24829 0.01786 -0.00726 -0.01984 0.14890 15 1PY 0.01098 0.05742 0.02108 -0.02094 0.12624 16 1PZ 0.23834 -0.02001 -0.26820 0.20151 0.03086 17 5 C 1S -0.08496 -0.01247 -0.12948 -0.06883 0.09923 18 1PX -0.02654 -0.01263 -0.06037 -0.00908 0.04593 19 1PY 0.12484 -0.17352 0.07133 0.15223 -0.06956 20 1PZ -0.17997 0.21392 0.14264 -0.31258 -0.00795 21 6 C 1S -0.08496 0.01245 -0.12966 0.06847 0.09918 22 1PX 0.02651 -0.01264 0.06038 -0.00891 -0.04590 23 1PY 0.12489 0.17355 0.07174 -0.15206 -0.06953 24 1PZ -0.17997 -0.21389 0.14173 0.31298 -0.00799 25 7 H 1S -0.21071 0.13319 0.35561 0.24309 -0.18347 26 8 H 1S 0.34547 0.18182 0.05346 -0.00962 -0.27931 27 9 H 1S 0.22088 -0.20355 0.29581 -0.22673 0.35016 28 10 H 1S -0.21067 -0.13313 0.35635 -0.24207 -0.18345 29 11 H 1S 0.34543 -0.18185 0.05345 0.00978 -0.27928 30 12 H 1S 0.22089 0.20356 0.29514 0.22765 0.35011 31 13 H 1S -0.08798 -0.18171 0.21440 0.19483 -0.07925 32 14 H 1S 0.26100 0.21138 0.06170 -0.31458 -0.10102 33 15 H 1S 0.26099 -0.21136 0.06080 0.31474 -0.10109 34 16 H 1S -0.08796 0.18173 0.21499 -0.19422 -0.07928 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S 0.05620 -0.21845 -0.07617 0.33556 2 1PX -0.25474 0.09327 -0.07603 -0.11380 3 1PY -0.03710 0.10029 0.04183 0.02315 4 1PZ -0.04038 -0.02429 0.00441 0.12161 5 2 C 1S 0.15733 -0.03323 -0.01343 0.18141 6 1PX 0.37829 0.02153 0.12912 0.11790 7 1PY -0.23049 -0.04791 -0.17774 0.23116 8 1PZ 0.10214 0.00961 0.05942 -0.11382 9 3 C 1S -0.15729 -0.03330 0.01342 -0.18141 10 1PX 0.37826 -0.02136 0.12906 0.11797 11 1PY 0.23061 -0.04782 0.17776 -0.23112 12 1PZ -0.10215 0.00957 -0.05942 0.11381 13 4 C 1S -0.05615 -0.21847 0.07615 -0.33555 14 1PX -0.25472 -0.09341 -0.07602 -0.11380 15 1PY 0.03697 0.10030 -0.04182 -0.02318 16 1PZ 0.04038 -0.02429 -0.00440 -0.12159 17 5 C 1S 0.10512 0.34456 -0.38805 -0.08177 18 1PX 0.07535 0.21058 -0.03848 0.04315 19 1PY -0.08584 -0.10841 0.14609 0.10585 20 1PZ -0.10469 -0.04379 0.09329 0.09958 21 6 C 1S -0.10531 0.34444 0.38812 0.08180 22 1PX 0.07543 -0.21051 -0.03848 0.04317 23 1PY 0.08592 -0.10836 -0.14611 -0.10584 24 1PZ 0.10473 -0.04377 -0.09332 -0.09960 25 7 H 1S -0.00140 0.15657 0.05146 -0.29517 26 8 H 1S -0.24337 0.19984 -0.00378 -0.24023 27 9 H 1S 0.24734 0.06089 0.19735 -0.23398 28 10 H 1S 0.00137 0.15658 -0.05146 0.29515 29 11 H 1S 0.24332 0.19994 0.00379 0.24023 30 12 H 1S -0.24739 0.06079 -0.19733 0.23397 31 13 H 1S 0.18626 -0.30672 -0.35077 -0.12046 32 14 H 1S 0.08590 -0.29993 -0.29654 -0.04665 33 15 H 1S -0.08573 -0.30005 0.29648 0.04663 34 16 H 1S -0.18609 -0.30686 0.35070 0.12044 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08169 2 1PX -0.04106 1.07143 3 1PY -0.00489 -0.00385 0.98622 4 1PZ 0.02502 0.04291 -0.00280 1.11546 5 2 C 1S 0.22992 0.24852 0.37785 -0.16561 1.11047 6 1PX -0.20319 -0.11693 -0.31548 0.13473 -0.04353 7 1PY -0.35827 -0.32211 -0.41269 0.24940 0.04577 8 1PZ 0.13320 0.12539 0.23320 0.05279 -0.01435 9 3 C 1S -0.00181 -0.01015 -0.00054 -0.00515 0.32315 10 1PX 0.00741 0.01831 0.02202 -0.00480 -0.50973 11 1PY 0.00461 -0.01266 0.00502 -0.02456 -0.00819 12 1PZ -0.01142 -0.00677 -0.01795 -0.05535 0.00513 13 4 C 1S -0.02937 -0.02117 0.00265 0.01226 -0.00181 14 1PX 0.02117 0.01070 -0.00008 -0.01696 0.01015 15 1PY 0.00265 0.00009 -0.05052 -0.00203 -0.00054 16 1PZ 0.01226 0.01696 -0.00202 -0.01505 -0.00515 17 5 C 1S -0.00054 -0.01077 -0.00219 -0.00862 -0.02028 18 1PX 0.00423 0.02268 -0.02054 -0.00405 0.01353 19 1PY -0.00698 0.00527 0.00907 -0.00309 -0.01404 20 1PZ -0.00335 0.00220 0.00410 -0.00143 -0.00570 21 6 C 1S 0.19918 0.20418 -0.36125 -0.14444 0.00013 22 1PX -0.15644 -0.05089 0.26632 0.10272 -0.00203 23 1PY 0.38533 0.31302 -0.51642 -0.23132 -0.00616 24 1PZ 0.14133 0.11272 -0.23041 -0.01710 0.00737 25 7 H 1S 0.50142 0.02128 0.00080 0.84195 0.00336 26 8 H 1S 0.51152 -0.79754 0.02524 -0.27148 -0.00724 27 9 H 1S -0.01888 -0.01356 -0.02381 0.01790 0.57468 28 10 H 1S 0.00348 0.00802 0.00101 0.00666 0.00114 29 11 H 1S 0.01014 0.00499 -0.00097 -0.00292 0.03708 30 12 H 1S 0.04484 0.04395 0.06671 -0.02622 -0.01880 31 13 H 1S 0.00069 0.00157 0.00514 0.00737 0.00026 32 14 H 1S -0.00896 -0.00884 0.00103 0.00196 0.03573 33 15 H 1S 0.01893 0.01656 -0.03113 -0.01248 0.00627 34 16 H 1S 0.01978 0.01592 -0.03126 -0.00801 0.00354 6 7 8 9 10 6 1PX 1.00389 7 1PY -0.03271 1.02296 8 1PZ 0.01149 -0.00459 1.01884 9 3 C 1S 0.50973 -0.00806 0.00511 1.11047 10 1PX -0.60684 -0.00357 0.00282 0.04352 1.00388 11 1PY 0.00336 0.24337 0.28810 0.04578 0.03271 12 1PZ -0.00285 0.28810 0.86012 -0.01436 -0.01149 13 4 C 1S -0.00741 0.00461 -0.01142 0.22992 0.20329 14 1PX 0.01831 0.01266 0.00677 -0.24862 -0.11711 15 1PY -0.02201 0.00502 -0.01795 0.37778 0.31556 16 1PZ 0.00481 -0.02456 -0.05536 -0.16561 -0.13480 17 5 C 1S -0.00322 0.02851 0.02946 0.00013 0.00307 18 1PX -0.01649 -0.00882 0.03438 0.00204 0.00738 19 1PY -0.01083 0.02867 0.06097 -0.00616 -0.01056 20 1PZ -0.00518 0.01157 0.02084 0.00737 0.00777 21 6 C 1S -0.00307 0.00373 0.00259 -0.02028 0.00321 22 1PX 0.00738 -0.00883 0.00272 -0.01353 -0.01650 23 1PY 0.01056 0.00683 -0.02782 -0.01405 0.01082 24 1PZ -0.00777 -0.00026 -0.00139 -0.00570 0.00518 25 7 H 1S 0.00173 0.01643 0.03729 0.00113 -0.00493 26 8 H 1S -0.00196 0.00106 -0.01395 0.03708 -0.04661 27 9 H 1S -0.43733 0.61863 -0.24776 -0.01880 0.02015 28 10 H 1S 0.00493 -0.03779 -0.10153 0.00336 -0.00174 29 11 H 1S 0.04660 0.01252 0.03481 -0.00724 0.00195 30 12 H 1S -0.02015 0.00330 -0.00429 0.57468 0.43716 31 13 H 1S 0.00009 0.00384 0.01052 0.00354 0.00110 32 14 H 1S -0.02682 -0.04315 0.01995 0.00628 -0.00187 33 15 H 1S 0.00187 -0.00820 -0.01382 0.03573 0.02683 34 16 H 1S -0.00110 -0.00624 -0.00641 0.00027 -0.00009 11 12 13 14 15 11 1PY 1.02298 12 1PZ -0.00459 1.01883 13 4 C 1S -0.35822 0.13320 1.08169 14 1PX 0.32220 -0.12545 0.04106 1.07142 15 1PY -0.41251 0.23315 -0.00488 0.00387 0.98622 16 1PZ 0.24937 0.05279 0.02502 -0.04291 -0.00280 17 5 C 1S 0.00373 0.00259 0.19918 -0.20409 -0.36131 18 1PX 0.00883 -0.00272 0.15634 -0.05074 -0.26621 19 1PY 0.00683 -0.02782 0.38538 -0.31292 -0.51660 20 1PZ -0.00026 -0.00140 0.14130 -0.11263 -0.23039 21 6 C 1S 0.02851 0.02947 -0.00054 0.01077 -0.00219 22 1PX 0.00881 -0.03440 -0.00423 0.02267 0.02054 23 1PY 0.02868 0.06096 -0.00698 -0.00526 0.00908 24 1PZ 0.01157 0.02084 -0.00334 -0.00220 0.00409 25 7 H 1S -0.03779 -0.10152 0.00348 -0.00802 0.00101 26 8 H 1S 0.01251 0.03481 0.01014 -0.00499 -0.00097 27 9 H 1S 0.00331 -0.00429 0.04484 -0.04397 0.06670 28 10 H 1S 0.01643 0.03730 0.50142 -0.02123 0.00083 29 11 H 1S 0.00106 -0.01395 0.51152 0.79751 0.02544 30 12 H 1S 0.61875 -0.24777 -0.01888 0.01356 -0.02381 31 13 H 1S -0.00624 -0.00641 0.01977 -0.01591 -0.03125 32 14 H 1S -0.00821 -0.01382 0.01894 -0.01656 -0.03115 33 15 H 1S -0.04314 0.01995 -0.00896 0.00884 0.00103 34 16 H 1S 0.00384 0.01053 0.00069 -0.00157 0.00514 16 17 18 19 20 16 1PZ 1.11546 17 5 C 1S -0.14441 1.08719 18 1PX -0.10264 0.02005 0.99638 19 1PY -0.23131 -0.03534 -0.02850 1.03163 20 1PZ -0.01706 -0.01239 -0.01256 -0.03483 1.12819 21 6 C 1S -0.00861 0.20388 -0.44196 0.03413 0.01650 22 1PX 0.00405 0.44196 -0.74197 0.02777 0.01592 23 1PY -0.00309 0.03423 -0.02796 0.09331 0.01109 24 1PZ -0.00144 0.01654 -0.01599 0.01109 0.06651 25 7 H 1S 0.00666 -0.00612 -0.00553 -0.01069 -0.00308 26 8 H 1S -0.00292 0.03544 -0.05781 0.00790 0.00442 27 9 H 1S -0.02622 0.00834 -0.00372 0.00451 0.00274 28 10 H 1S 0.84195 0.00243 -0.00126 0.00141 -0.00914 29 11 H 1S -0.27153 -0.01077 0.00513 -0.01094 -0.00138 30 12 H 1S 0.01790 0.02591 0.01894 0.04538 0.01614 31 13 H 1S -0.00800 -0.00658 0.00445 -0.00798 0.00297 32 14 H 1S -0.01248 -0.00770 0.00789 -0.00522 -0.00928 33 15 H 1S 0.00196 0.50941 0.26721 -0.62745 0.50091 34 16 H 1S 0.00738 0.50541 0.25537 -0.12645 -0.79923 21 22 23 24 25 21 6 C 1S 1.08719 22 1PX -0.02004 0.99636 23 1PY -0.03534 0.02849 1.03165 24 1PZ -0.01239 0.01256 -0.03484 1.12818 25 7 H 1S 0.00244 0.00126 0.00141 -0.00914 0.85915 26 8 H 1S -0.01077 -0.00513 -0.01094 -0.00138 0.01888 27 9 H 1S 0.02591 -0.01895 0.04537 0.01614 0.02895 28 10 H 1S -0.00612 0.00554 -0.01069 -0.00308 0.02292 29 11 H 1S 0.03544 0.05781 0.00791 0.00442 -0.00153 30 12 H 1S 0.00835 0.00372 0.00451 0.00274 0.00243 31 13 H 1S 0.50541 -0.25527 -0.12640 -0.79927 0.05904 32 14 H 1S 0.50941 -0.26711 -0.62757 0.50081 -0.01781 33 15 H 1S -0.00770 -0.00789 -0.00522 -0.00928 0.00427 34 16 H 1S -0.00658 -0.00445 -0.00799 0.00297 0.00222 26 27 28 29 30 26 8 H 1S 0.87131 27 9 H 1S -0.01609 0.86557 28 10 H 1S -0.00153 0.00243 0.85915 29 11 H 1S 0.00441 -0.01149 0.01888 0.87131 30 12 H 1S -0.01149 -0.01336 0.02895 -0.01609 0.86557 31 13 H 1S -0.01529 0.00305 0.00222 -0.00589 0.00265 32 14 H 1S 0.00848 -0.00913 0.00427 -0.00553 0.00729 33 15 H 1S -0.00553 0.00729 -0.01781 0.00848 -0.00913 34 16 H 1S -0.00589 0.00265 0.05904 -0.01530 0.00305 31 32 33 34 31 13 H 1S 0.87182 32 14 H 1S 0.01494 0.87780 33 15 H 1S 0.03842 -0.02390 0.87780 34 16 H 1S -0.02358 0.03841 0.01494 0.87183 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08169 2 1PX 0.00000 1.07143 3 1PY 0.00000 0.00000 0.98622 4 1PZ 0.00000 0.00000 0.00000 1.11546 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11047 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00389 7 1PY 0.00000 1.02296 8 1PZ 0.00000 0.00000 1.01884 9 3 C 1S 0.00000 0.00000 0.00000 1.11047 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00388 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02298 12 1PZ 0.00000 1.01883 13 4 C 1S 0.00000 0.00000 1.08169 14 1PX 0.00000 0.00000 0.00000 1.07142 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98622 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11546 17 5 C 1S 0.00000 1.08719 18 1PX 0.00000 0.00000 0.99638 19 1PY 0.00000 0.00000 0.00000 1.03163 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.12819 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.08719 22 1PX 0.00000 0.99636 23 1PY 0.00000 0.00000 1.03165 24 1PZ 0.00000 0.00000 0.00000 1.12818 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85915 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.87131 27 9 H 1S 0.00000 0.86557 28 10 H 1S 0.00000 0.00000 0.85915 29 11 H 1S 0.00000 0.00000 0.00000 0.87131 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86557 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 0.87182 32 14 H 1S 0.00000 0.87780 33 15 H 1S 0.00000 0.00000 0.87780 34 16 H 1S 0.00000 0.00000 0.00000 0.87183 Gross orbital populations: 1 1 1 C 1S 1.08169 2 1PX 1.07143 3 1PY 0.98622 4 1PZ 1.11546 5 2 C 1S 1.11047 6 1PX 1.00389 7 1PY 1.02296 8 1PZ 1.01884 9 3 C 1S 1.11047 10 1PX 1.00388 11 1PY 1.02298 12 1PZ 1.01883 13 4 C 1S 1.08169 14 1PX 1.07142 15 1PY 0.98622 16 1PZ 1.11546 17 5 C 1S 1.08719 18 1PX 0.99638 19 1PY 1.03163 20 1PZ 1.12819 21 6 C 1S 1.08719 22 1PX 0.99636 23 1PY 1.03165 24 1PZ 1.12818 25 7 H 1S 0.85915 26 8 H 1S 0.87131 27 9 H 1S 0.86557 28 10 H 1S 0.85915 29 11 H 1S 0.87131 30 12 H 1S 0.86557 31 13 H 1S 0.87182 32 14 H 1S 0.87780 33 15 H 1S 0.87780 34 16 H 1S 0.87183 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156159 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156157 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254795 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243392 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243391 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 C 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 0.859152 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871310 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865572 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859153 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871310 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865573 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871824 0.000000 0.000000 0.000000 14 H 0.000000 0.877796 0.000000 0.000000 15 H 0.000000 0.000000 0.877796 0.000000 16 H 0.000000 0.000000 0.000000 0.871826 Mulliken charges: 1 1 C -0.254794 2 C -0.156159 3 C -0.156157 4 C -0.254795 5 C -0.243392 6 C -0.243391 7 H 0.140848 8 H 0.128690 9 H 0.134428 10 H 0.140847 11 H 0.128690 12 H 0.134427 13 H 0.128176 14 H 0.122204 15 H 0.122204 16 H 0.128174 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014744 2 C -0.021731 3 C -0.021729 4 C 0.014743 5 C 0.006985 6 C 0.006988 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656791902D+02 E-N=-2.509985909019D+02 KE=-2.116451065468D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074398 -1.101740 2 O -0.947616 -0.976041 3 O -0.945308 -0.963977 4 O -0.796647 -0.808149 5 O -0.758706 -0.774672 6 O -0.624898 -0.660291 7 O -0.616116 -0.612697 8 O -0.592618 -0.598276 9 O -0.513315 -0.470839 10 O -0.499024 -0.526552 11 O -0.495648 -0.489370 12 O -0.471690 -0.475182 13 O -0.469722 -0.482289 14 O -0.420035 -0.428991 15 O -0.416567 -0.418345 16 O -0.395617 -0.424624 17 O -0.347982 -0.370220 18 V 0.054553 -0.251926 19 V 0.147603 -0.186538 20 V 0.156825 -0.183983 21 V 0.170526 -0.193605 22 V 0.171476 -0.167400 23 V 0.186963 -0.185631 24 V 0.201820 -0.242794 25 V 0.211610 -0.222570 26 V 0.213827 -0.234879 27 V 0.229082 -0.222716 28 V 0.232403 -0.227689 29 V 0.232736 -0.215900 30 V 0.238326 -0.227061 31 V 0.240660 -0.175084 32 V 0.240770 -0.235250 33 V 0.242219 -0.233325 34 V 0.247343 -0.211120 Total kinetic energy from orbitals=-2.116451065468D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094095 -0.000017440 -0.000001500 2 6 0.000061839 -0.000050745 0.000009544 3 6 -0.000060962 -0.000051165 0.000009825 4 6 -0.000095901 -0.000017784 -0.000001531 5 6 -0.000024808 0.000037769 0.000010554 6 6 0.000025759 0.000037100 0.000010281 7 1 0.000004994 0.000018055 0.000015487 8 1 -0.000051090 -0.000000954 -0.000024181 9 1 -0.000017113 0.000024800 -0.000000207 10 1 -0.000004921 0.000018093 0.000015320 11 1 0.000051698 -0.000000783 -0.000024442 12 1 0.000016953 0.000024875 -0.000000259 13 1 -0.000003720 -0.000001306 -0.000015966 14 1 0.000004111 -0.000009667 0.000006464 15 1 -0.000004364 -0.000009479 0.000006390 16 1 0.000003429 -0.000001370 -0.000015779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095901 RMS 0.000031020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068165 RMS 0.000016194 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00283 0.00700 0.01304 0.01387 0.01881 Eigenvalues --- 0.02783 0.02906 0.03611 0.04412 0.04732 Eigenvalues --- 0.05078 0.05763 0.05794 0.07902 0.08635 Eigenvalues --- 0.08640 0.09292 0.09312 0.10030 0.11808 Eigenvalues --- 0.12528 0.16000 0.16000 0.19604 0.20666 Eigenvalues --- 0.21879 0.27124 0.27206 0.28500 0.30545 Eigenvalues --- 0.31918 0.32507 0.32507 0.32854 0.32854 Eigenvalues --- 0.33031 0.33032 0.33055 0.33055 0.35479 Eigenvalues --- 0.35479 0.55177 RFO step: Lambda=-9.39971231D-08 EMin= 2.82608557D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013865 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83523 -0.00004 0.00000 -0.00011 -0.00011 2.83512 R2 2.91024 -0.00003 0.00000 -0.00011 -0.00011 2.91012 R3 2.09926 0.00002 0.00000 0.00005 0.00005 2.09930 R4 2.08996 0.00006 0.00000 0.00017 0.00017 2.09013 R5 2.52780 -0.00007 0.00000 -0.00012 -0.00012 2.52768 R6 2.04905 0.00003 0.00000 0.00008 0.00008 2.04913 R7 2.83523 -0.00004 0.00000 -0.00011 -0.00011 2.83512 R8 2.04905 0.00003 0.00000 0.00008 0.00008 2.04913 R9 2.91024 -0.00003 0.00000 -0.00012 -0.00012 2.91013 R10 2.09926 0.00002 0.00000 0.00005 0.00005 2.09931 R11 2.08996 0.00006 0.00000 0.00017 0.00017 2.09013 R12 2.91161 -0.00005 0.00000 -0.00017 -0.00017 2.91144 R13 2.08956 0.00001 0.00000 0.00003 0.00003 2.08959 R14 2.09309 0.00002 0.00000 0.00005 0.00005 2.09314 R15 2.09309 0.00002 0.00000 0.00005 0.00005 2.09314 R16 2.08956 0.00001 0.00000 0.00003 0.00003 2.08958 A1 1.95125 0.00001 0.00000 -0.00001 -0.00001 1.95124 A2 1.89650 -0.00001 0.00000 -0.00011 -0.00011 1.89639 A3 1.93876 0.00000 0.00000 -0.00003 -0.00003 1.93873 A4 1.91130 0.00001 0.00000 0.00015 0.00015 1.91145 A5 1.91286 -0.00001 0.00000 -0.00006 -0.00006 1.91280 A6 1.85024 0.00000 0.00000 0.00007 0.00007 1.85031 A7 2.09102 0.00000 0.00000 -0.00007 -0.00007 2.09095 A8 2.04006 0.00000 0.00000 0.00002 0.00002 2.04009 A9 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A10 2.09103 0.00000 0.00000 -0.00007 -0.00007 2.09096 A11 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A12 2.04006 0.00000 0.00000 0.00003 0.00003 2.04008 A13 1.95127 0.00001 0.00000 -0.00001 -0.00001 1.95126 A14 1.89649 -0.00001 0.00000 -0.00011 -0.00011 1.89638 A15 1.93876 0.00000 0.00000 -0.00003 -0.00003 1.93873 A16 1.91129 0.00001 0.00000 0.00015 0.00015 1.91144 A17 1.91286 -0.00001 0.00000 -0.00006 -0.00006 1.91280 A18 1.85024 0.00000 0.00000 0.00007 0.00007 1.85031 A19 2.00240 -0.00001 0.00000 -0.00006 -0.00006 2.00234 A20 1.90170 0.00001 0.00000 0.00005 0.00005 1.90175 A21 1.89400 0.00000 0.00000 0.00002 0.00002 1.89402 A22 1.91369 -0.00001 0.00000 -0.00006 -0.00006 1.91363 A23 1.89688 0.00000 0.00000 0.00002 0.00002 1.89690 A24 1.84890 0.00000 0.00000 0.00004 0.00004 1.84894 A25 2.00239 -0.00001 0.00000 -0.00006 -0.00006 2.00233 A26 1.89400 0.00000 0.00000 0.00002 0.00002 1.89402 A27 1.90171 0.00001 0.00000 0.00005 0.00005 1.90176 A28 1.89689 0.00001 0.00000 0.00002 0.00002 1.89690 A29 1.91369 -0.00001 0.00000 -0.00006 -0.00006 1.91363 A30 1.84890 0.00000 0.00000 0.00004 0.00004 1.84894 D1 -0.72524 -0.00001 0.00000 -0.00020 -0.00020 -0.72544 D2 2.41996 0.00000 0.00000 0.00015 0.00015 2.42011 D3 1.38622 0.00000 0.00000 -0.00010 -0.00010 1.38613 D4 -1.75175 0.00001 0.00000 0.00025 0.00025 -1.75150 D5 -2.86810 0.00000 0.00000 -0.00010 -0.00010 -2.86819 D6 0.27711 0.00000 0.00000 0.00025 0.00025 0.27736 D7 0.68637 0.00001 0.00000 0.00020 0.00020 0.68656 D8 -1.43855 0.00000 0.00000 0.00020 0.00020 -1.43836 D9 2.83906 0.00000 0.00000 0.00011 0.00011 2.83918 D10 -1.41649 0.00001 0.00000 0.00025 0.00025 -1.41624 D11 2.74178 0.00001 0.00000 0.00025 0.00025 2.74203 D12 0.73621 0.00000 0.00000 0.00016 0.00016 0.73637 D13 2.84389 0.00000 0.00000 0.00011 0.00011 2.84401 D14 0.71897 0.00000 0.00000 0.00011 0.00011 0.71909 D15 -1.28660 -0.00001 0.00000 0.00003 0.00003 -1.28657 D16 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D17 -3.13773 0.00001 0.00000 0.00037 0.00037 -3.13736 D18 3.13772 -0.00001 0.00000 -0.00037 -0.00037 3.13735 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.72521 0.00001 0.00000 0.00020 0.00020 0.72541 D21 -1.38626 0.00000 0.00000 0.00009 0.00009 -1.38616 D22 2.86808 0.00000 0.00000 0.00010 0.00010 2.86817 D23 -2.42001 0.00000 0.00000 -0.00015 -0.00015 -2.42016 D24 1.75171 -0.00001 0.00000 -0.00025 -0.00025 1.75145 D25 -0.27715 0.00000 0.00000 -0.00025 -0.00025 -0.27740 D26 -0.68619 -0.00001 0.00000 -0.00019 -0.00019 -0.68638 D27 -2.83889 0.00000 0.00000 -0.00011 -0.00011 -2.83900 D28 1.43873 0.00000 0.00000 -0.00020 -0.00020 1.43854 D29 1.41666 -0.00001 0.00000 -0.00024 -0.00024 1.41642 D30 -0.73604 0.00000 0.00000 -0.00016 -0.00016 -0.73619 D31 -2.74160 -0.00001 0.00000 -0.00024 -0.00024 -2.74184 D32 -2.84373 0.00000 0.00000 -0.00011 -0.00011 -2.84384 D33 1.28676 0.00001 0.00000 -0.00002 -0.00002 1.28674 D34 -0.71880 0.00000 0.00000 -0.00011 -0.00011 -0.71891 D35 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D36 2.12323 0.00000 0.00000 0.00000 0.00000 2.12322 D37 -2.14639 0.00000 0.00000 0.00002 0.00002 -2.14637 D38 2.14615 0.00000 0.00000 -0.00003 -0.00003 2.14613 D39 -2.01369 0.00000 0.00000 -0.00003 -0.00003 -2.01371 D40 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00013 D41 -2.12347 0.00000 0.00000 0.00000 0.00000 -2.12348 D42 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D43 2.01344 0.00000 0.00000 0.00002 0.00002 2.01346 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000631 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-4.699853D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 -DE/DX = 0.0 ! ! R2 R(1,6) 1.54 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1109 -DE/DX = 0.0 ! ! R4 R(1,8) 1.106 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3377 -DE/DX = -0.0001 ! ! R6 R(2,9) 1.0843 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5003 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0843 -DE/DX = 0.0 ! ! R9 R(4,5) 1.54 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1109 -DE/DX = 0.0 ! ! R11 R(4,11) 1.106 -DE/DX = 0.0001 ! ! R12 R(5,6) 1.5408 -DE/DX = -0.0001 ! ! R13 R(5,15) 1.1057 -DE/DX = 0.0 ! ! R14 R(5,16) 1.1076 -DE/DX = 0.0 ! ! R15 R(6,13) 1.1076 -DE/DX = 0.0 ! ! R16 R(6,14) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.7981 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.6616 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.0826 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.5095 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.5989 -DE/DX = 0.0 ! ! A6 A(7,1,8) 106.0109 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.8066 -DE/DX = 0.0 ! ! A8 A(1,2,9) 116.887 -DE/DX = 0.0 ! ! A9 A(3,2,9) 123.306 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.8071 -DE/DX = 0.0 ! ! A11 A(2,3,12) 123.306 -DE/DX = 0.0 ! ! A12 A(4,3,12) 116.8866 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.7995 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.661 -DE/DX = 0.0 ! ! A15 A(3,4,11) 111.0825 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.5091 -DE/DX = 0.0 ! ! A17 A(5,4,11) 109.5986 -DE/DX = 0.0 ! ! A18 A(10,4,11) 106.0109 -DE/DX = 0.0 ! ! A19 A(4,5,6) 114.7292 -DE/DX = 0.0 ! ! A20 A(4,5,15) 108.9597 -DE/DX = 0.0 ! ! A21 A(4,5,16) 108.518 -DE/DX = 0.0 ! ! A22 A(6,5,15) 109.6461 -DE/DX = 0.0 ! ! A23 A(6,5,16) 108.6835 -DE/DX = 0.0 ! ! A24 A(15,5,16) 105.9342 -DE/DX = 0.0 ! ! A25 A(1,6,5) 114.7286 -DE/DX = 0.0 ! ! A26 A(1,6,13) 108.518 -DE/DX = 0.0 ! ! A27 A(1,6,14) 108.9601 -DE/DX = 0.0 ! ! A28 A(5,6,13) 108.6835 -DE/DX = 0.0 ! ! A29 A(5,6,14) 109.6461 -DE/DX = 0.0 ! ! A30 A(13,6,14) 105.9344 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -41.5534 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 138.6538 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 79.4247 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -100.3681 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -164.3299 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 15.8772 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 39.3259 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -82.4231 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 162.6662 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -81.1588 -DE/DX = 0.0 ! ! D11 D(7,1,6,13) 157.0923 -DE/DX = 0.0 ! ! D12 D(7,1,6,14) 42.1815 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 162.9431 -DE/DX = 0.0 ! ! D14 D(8,1,6,13) 41.1942 -DE/DX = 0.0 ! ! D15 D(8,1,6,14) -73.7166 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0009 -DE/DX = 0.0 ! ! D17 D(1,2,3,12) -179.7789 -DE/DX = 0.0 ! ! D18 D(9,2,3,4) 179.778 -DE/DX = 0.0 ! ! D19 D(9,2,3,12) 0.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 41.5516 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -79.4266 -DE/DX = 0.0 ! ! D22 D(2,3,4,11) 164.3286 -DE/DX = 0.0 ! ! D23 D(12,3,4,5) -138.6565 -DE/DX = 0.0 ! ! D24 D(12,3,4,10) 100.3654 -DE/DX = 0.0 ! ! D25 D(12,3,4,11) -15.8794 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -39.3159 -DE/DX = 0.0 ! ! D27 D(3,4,5,15) -162.6562 -DE/DX = 0.0 ! ! D28 D(3,4,5,16) 82.4334 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) 81.1687 -DE/DX = 0.0 ! ! D30 D(10,4,5,15) -42.1717 -DE/DX = 0.0 ! ! D31 D(10,4,5,16) -157.082 -DE/DX = 0.0 ! ! D32 D(11,4,5,6) -162.9337 -DE/DX = 0.0 ! ! D33 D(11,4,5,15) 73.7259 -DE/DX = 0.0 ! ! D34 D(11,4,5,16) -41.1844 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -0.0069 -DE/DX = 0.0 ! ! D36 D(4,5,6,13) 121.6519 -DE/DX = 0.0 ! ! D37 D(4,5,6,14) -122.9794 -DE/DX = 0.0 ! ! D38 D(15,5,6,1) 122.9655 -DE/DX = 0.0 ! ! D39 D(15,5,6,13) -115.3758 -DE/DX = 0.0 ! ! D40 D(15,5,6,14) -0.007 -DE/DX = 0.0 ! ! D41 D(16,5,6,1) -121.666 -DE/DX = 0.0 ! ! D42 D(16,5,6,13) -0.0072 -DE/DX = 0.0 ! ! D43 D(16,5,6,14) 115.3615 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414620 0.094283 0.318264 2 6 0 -0.669001 1.301268 -0.169854 3 6 0 0.668655 1.301437 -0.169878 4 6 0 1.414607 0.094653 0.318231 5 6 0 0.770533 -1.214199 -0.175508 6 6 0 -0.770227 -1.214370 -0.175576 7 1 0 -1.423686 0.107240 1.429030 8 1 0 -2.474515 0.127484 0.004148 9 1 0 -1.264519 2.142603 -0.506364 10 1 0 1.423735 0.107658 1.428997 11 1 0 2.474474 0.128115 0.004053 12 1 0 1.263948 2.142923 -0.506410 13 1 0 -1.124974 -1.414327 -1.205618 14 1 0 -1.141923 -2.053119 0.441688 15 1 0 1.142362 -2.052790 0.441892 16 1 0 1.125414 -1.414207 -1.205494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500340 0.000000 3 C 2.456733 1.337656 0.000000 4 C 2.829227 2.456740 1.500341 0.000000 5 C 2.594384 2.898252 2.517704 1.540033 0.000000 6 C 1.540030 2.517680 2.898223 2.594395 1.540760 7 H 1.110879 2.133467 2.891454 3.047940 3.022473 8 H 1.105960 2.160538 3.359757 3.901922 3.516067 9 H 2.213178 1.084309 2.134934 3.471566 3.939419 10 H 3.047977 2.891466 2.133461 1.110880 2.179086 11 H 3.901913 3.359757 2.160537 1.105959 2.176572 12 H 3.471562 2.134934 1.084309 2.213174 3.409285 13 H 2.163796 2.941968 3.415441 3.323945 2.166593 14 H 2.168163 3.442318 3.860732 3.341259 2.177661 15 H 3.341162 3.860696 3.442310 2.168161 1.105746 16 H 3.324027 3.415594 2.942083 2.163800 1.107617 6 7 8 9 10 6 C 0.000000 7 H 2.179087 0.000000 8 H 2.176573 1.770576 0.000000 9 H 3.409254 2.813145 2.405289 0.000000 10 H 3.022562 2.847421 4.150535 3.887587 0.000000 11 H 3.516051 4.150500 4.948989 4.277705 1.770575 12 H 3.939383 3.887584 4.277706 2.528467 2.813119 13 H 1.107617 3.057084 2.379491 3.627696 3.969074 14 H 1.105745 2.391942 2.592734 4.303245 3.496618 15 H 2.177662 3.496394 4.245823 4.928853 2.391878 16 H 2.166592 3.969059 4.098723 4.341827 3.057059 11 12 13 14 15 11 H 0.000000 12 H 2.405285 0.000000 13 H 4.098592 4.341643 0.000000 14 H 4.245896 4.928882 1.766907 0.000000 15 H 2.592792 4.303262 2.874498 2.284285 0.000000 16 H 2.379438 3.627821 2.250388 2.874410 1.766906 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414620 0.094278 0.318264 2 6 0 -0.669005 1.301266 -0.169854 3 6 0 0.668651 1.301439 -0.169878 4 6 0 1.414607 0.094657 0.318231 5 6 0 0.770537 -1.214197 -0.175508 6 6 0 -0.770223 -1.214373 -0.175576 7 1 0 -1.423686 0.107235 1.429030 8 1 0 -2.474515 0.127475 0.004148 9 1 0 -1.264526 2.142599 -0.506364 10 1 0 1.423735 0.107663 1.428997 11 1 0 2.474474 0.128123 0.004053 12 1 0 1.263941 2.142927 -0.506410 13 1 0 -1.124969 -1.414331 -1.205618 14 1 0 -1.141916 -2.053123 0.441688 15 1 0 1.142369 -2.052786 0.441892 16 1 0 1.125419 -1.414203 -1.205494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088535 4.6008556 2.5802371 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C6H10|YZ20215|25-Feb-2018 |0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine p op=full||Title Card Required||0,1|C,-1.41462,0.094283,0.318264|C,-0.66 9001,1.301268,-0.169854|C,0.668655,1.301437,-0.169878|C,1.414607,0.094 653,0.318231|C,0.770533,-1.214199,-0.175508|C,-0.770227,-1.21437,-0.17 5576|H,-1.423686,0.10724,1.42903|H,-2.474515,0.127484,0.004148|H,-1.26 4519,2.142603,-0.506364|H,1.423735,0.107658,1.428997|H,2.474474,0.1281 15,0.004053|H,1.263948,2.142923,-0.50641|H,-1.124974,-1.414327,-1.2056 18|H,-1.141923,-2.053119,0.441688|H,1.142362,-2.05279,0.441892|H,1.125 414,-1.414207,-1.205494||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0017 802|RMSD=2.010e-009|RMSF=3.102e-005|Dipole=0.0000335,-0.1840189,0.0859 273|PG=C01 [X(C6H10)]||@ O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 25 16:48:34 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\2017-2018 labs\computational\excercise 1\upload\yz20215_E1_cyclohexene MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.41462,0.094283,0.318264 C,0,-0.669001,1.301268,-0.169854 C,0,0.668655,1.301437,-0.169878 C,0,1.414607,0.094653,0.318231 C,0,0.770533,-1.214199,-0.175508 C,0,-0.770227,-1.21437,-0.175576 H,0,-1.423686,0.10724,1.42903 H,0,-2.474515,0.127484,0.004148 H,0,-1.264519,2.142603,-0.506364 H,0,1.423735,0.107658,1.428997 H,0,2.474474,0.128115,0.004053 H,0,1.263948,2.142923,-0.50641 H,0,-1.124974,-1.414327,-1.205618 H,0,-1.141923,-2.053119,0.441688 H,0,1.142362,-2.05279,0.441892 H,0,1.125414,-1.414207,-1.205494 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.54 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1109 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.106 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3377 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0843 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5003 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0843 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.54 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1109 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.106 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5408 calculate D2E/DX2 analytically ! ! R13 R(5,15) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(5,16) 1.1076 calculate D2E/DX2 analytically ! ! R15 R(6,13) 1.1076 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.1057 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.7981 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 108.6616 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 111.0826 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.5095 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 109.5989 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 106.0109 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.8066 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 116.887 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 123.306 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.8071 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 123.306 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 116.8866 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.7995 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 108.661 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 111.0825 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.5091 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 109.5986 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 106.0109 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 114.7292 calculate D2E/DX2 analytically ! ! A20 A(4,5,15) 108.9597 calculate D2E/DX2 analytically ! ! A21 A(4,5,16) 108.518 calculate D2E/DX2 analytically ! ! A22 A(6,5,15) 109.6461 calculate D2E/DX2 analytically ! ! A23 A(6,5,16) 108.6835 calculate D2E/DX2 analytically ! ! A24 A(15,5,16) 105.9342 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 114.7286 calculate D2E/DX2 analytically ! ! A26 A(1,6,13) 108.518 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 108.9601 calculate D2E/DX2 analytically ! ! A28 A(5,6,13) 108.6835 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 109.6461 calculate D2E/DX2 analytically ! ! A30 A(13,6,14) 105.9344 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -41.5534 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 138.6538 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 79.4247 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) -100.3681 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) -164.3299 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) 15.8772 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 39.3259 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -82.4231 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 162.6662 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -81.1588 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,13) 157.0923 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,14) 42.1815 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) 162.9431 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,13) 41.1942 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,14) -73.7166 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0009 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,12) -179.7789 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,4) 179.778 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 41.5516 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -79.4266 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,11) 164.3286 calculate D2E/DX2 analytically ! ! D23 D(12,3,4,5) -138.6565 calculate D2E/DX2 analytically ! ! D24 D(12,3,4,10) 100.3654 calculate D2E/DX2 analytically ! ! D25 D(12,3,4,11) -15.8794 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -39.3159 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,15) -162.6562 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,16) 82.4334 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) 81.1687 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,15) -42.1717 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,16) -157.082 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,6) -162.9337 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,15) 73.7259 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,16) -41.1844 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -0.0069 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,13) 121.6519 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,14) -122.9794 calculate D2E/DX2 analytically ! ! D38 D(15,5,6,1) 122.9655 calculate D2E/DX2 analytically ! ! D39 D(15,5,6,13) -115.3758 calculate D2E/DX2 analytically ! ! D40 D(15,5,6,14) -0.007 calculate D2E/DX2 analytically ! ! D41 D(16,5,6,1) -121.666 calculate D2E/DX2 analytically ! ! D42 D(16,5,6,13) -0.0072 calculate D2E/DX2 analytically ! ! D43 D(16,5,6,14) 115.3615 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 -1.414620 0.094283 0.318264 2 6 0 -0.669001 1.301268 -0.169854 3 6 0 0.668655 1.301437 -0.169878 4 6 0 1.414607 0.094653 0.318231 5 6 0 0.770533 -1.214199 -0.175508 6 6 0 -0.770227 -1.214370 -0.175576 7 1 0 -1.423686 0.107240 1.429030 8 1 0 -2.474515 0.127484 0.004148 9 1 0 -1.264519 2.142603 -0.506364 10 1 0 1.423735 0.107658 1.428997 11 1 0 2.474474 0.128115 0.004053 12 1 0 1.263948 2.142923 -0.506410 13 1 0 -1.124974 -1.414327 -1.205618 14 1 0 -1.141923 -2.053119 0.441688 15 1 0 1.142362 -2.052790 0.441892 16 1 0 1.125414 -1.414207 -1.205494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500340 0.000000 3 C 2.456733 1.337656 0.000000 4 C 2.829227 2.456740 1.500341 0.000000 5 C 2.594384 2.898252 2.517704 1.540033 0.000000 6 C 1.540030 2.517680 2.898223 2.594395 1.540760 7 H 1.110879 2.133467 2.891454 3.047940 3.022473 8 H 1.105960 2.160538 3.359757 3.901922 3.516067 9 H 2.213178 1.084309 2.134934 3.471566 3.939419 10 H 3.047977 2.891466 2.133461 1.110880 2.179086 11 H 3.901913 3.359757 2.160537 1.105959 2.176572 12 H 3.471562 2.134934 1.084309 2.213174 3.409285 13 H 2.163796 2.941968 3.415441 3.323945 2.166593 14 H 2.168163 3.442318 3.860732 3.341259 2.177661 15 H 3.341162 3.860696 3.442310 2.168161 1.105746 16 H 3.324027 3.415594 2.942083 2.163800 1.107617 6 7 8 9 10 6 C 0.000000 7 H 2.179087 0.000000 8 H 2.176573 1.770576 0.000000 9 H 3.409254 2.813145 2.405289 0.000000 10 H 3.022562 2.847421 4.150535 3.887587 0.000000 11 H 3.516051 4.150500 4.948989 4.277705 1.770575 12 H 3.939383 3.887584 4.277706 2.528467 2.813119 13 H 1.107617 3.057084 2.379491 3.627696 3.969074 14 H 1.105745 2.391942 2.592734 4.303245 3.496618 15 H 2.177662 3.496394 4.245823 4.928853 2.391878 16 H 2.166592 3.969059 4.098723 4.341827 3.057059 11 12 13 14 15 11 H 0.000000 12 H 2.405285 0.000000 13 H 4.098592 4.341643 0.000000 14 H 4.245896 4.928882 1.766907 0.000000 15 H 2.592792 4.303262 2.874498 2.284285 0.000000 16 H 2.379438 3.627821 2.250388 2.874410 1.766906 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414620 0.094278 0.318264 2 6 0 -0.669005 1.301266 -0.169854 3 6 0 0.668651 1.301439 -0.169878 4 6 0 1.414607 0.094657 0.318231 5 6 0 0.770537 -1.214197 -0.175508 6 6 0 -0.770223 -1.214373 -0.175576 7 1 0 -1.423686 0.107235 1.429030 8 1 0 -2.474515 0.127475 0.004148 9 1 0 -1.264526 2.142599 -0.506364 10 1 0 1.423735 0.107663 1.428997 11 1 0 2.474474 0.128123 0.004053 12 1 0 1.263941 2.142927 -0.506410 13 1 0 -1.124969 -1.414331 -1.205618 14 1 0 -1.141916 -2.053123 0.441688 15 1 0 1.142369 -2.052786 0.441892 16 1 0 1.125419 -1.414203 -1.205494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088535 4.6008556 2.5802371 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.673244896021 0.178159612183 0.601431962281 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.264236817628 2.459035422792 -0.320977378251 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 C3 Shell 3 SP 6 bf 9 - 12 1.263566681301 2.459363243741 -0.321022731678 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 13 - 16 2.673219299375 0.178876698432 0.601369601318 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 C5 Shell 5 SP 6 bf 17 - 20 1.456104105191 -2.294499202144 -0.331661889806 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 C6 Shell 6 SP 6 bf 21 - 24 -1.455510330217 -2.294832086655 -0.331790391184 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 25 - 25 -2.690377235062 0.202644736367 2.700475500002 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 26 - 26 -4.676156385536 0.240893708412 0.007838748323 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 27 - 27 -2.389608064104 4.048924393676 -0.956889119228 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 28 - 28 2.690468637293 0.203452644502 2.700413139039 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 H11 Shell 11 S 6 bf 29 - 29 4.676077455086 0.242117415222 0.007659224341 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 2.388502099885 4.049545092086 -0.956976046631 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -2.125883742462 -2.672698297868 -2.278287676553 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 -2.157908671973 -3.879840340899 0.834669520506 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 2.158764385382 -3.879204178776 0.835055024637 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 2.126733269487 -2.672457302819 -2.278053350513 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 146.4656791902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\excercise 1\upload\yz20215_E1_cyclohexene MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178023344284E-02 A.U. after 2 cycles NFock= 1 Conv=0.35D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.62D-01 Max=3.20D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-02 Max=1.85D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.90D-03 Max=5.36D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.00D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.04D-04 Max=4.70D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.75D-05 Max=9.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=9.79D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.70D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.17D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=1.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 1 1 C 1S 0.35647 -0.46430 0.01531 0.36647 0.07362 2 1PX 0.09267 0.02195 0.02415 -0.11416 -0.00741 3 1PY -0.00580 0.00879 0.18618 0.01410 0.27943 4 1PZ -0.03727 0.02468 -0.00129 0.08373 0.01301 5 2 C 1S 0.35188 -0.19882 0.43323 -0.20258 0.28111 6 1PX 0.07195 0.15573 0.13512 -0.20380 -0.20604 7 1PY -0.09512 0.07844 0.05043 -0.16647 0.01367 8 1PZ 0.02966 -0.02936 0.00071 0.09573 0.01262 9 3 C 1S 0.35188 0.19877 0.43325 -0.20259 -0.28110 10 1PX -0.07193 0.15577 -0.13511 0.20384 -0.20605 11 1PY -0.09513 -0.07840 0.05038 -0.16642 -0.01372 12 1PZ 0.02966 0.02936 0.00071 0.09573 -0.01262 13 4 C 1S 0.35646 0.46431 0.01536 0.36646 -0.07363 14 1PX -0.09267 0.02195 -0.02420 0.11416 -0.00734 15 1PY -0.00583 -0.00881 0.18617 0.01413 -0.27944 16 1PZ -0.03727 -0.02467 -0.00129 0.08373 -0.01299 17 5 C 1S 0.35636 0.24378 -0.38380 -0.19727 0.34952 18 1PX -0.04848 0.14707 0.07131 0.14547 0.18698 19 1PY 0.07674 0.07747 0.06884 0.15985 -0.06296 20 1PZ 0.02013 0.02737 0.00588 0.09191 -0.00553 21 6 C 1S 0.35636 -0.24374 -0.38382 -0.19728 -0.34951 22 1PX 0.04846 0.14710 -0.07131 -0.14551 0.18697 23 1PY 0.07675 -0.07744 0.06881 0.15982 0.06299 24 1PZ 0.02014 -0.02737 0.00587 0.09191 0.00555 25 7 H 1S 0.14654 -0.19401 0.00659 0.21340 0.04099 26 8 H 1S 0.12784 -0.22542 -0.00168 0.21368 0.04001 27 9 H 1S 0.10934 -0.10022 0.18333 -0.11820 0.20148 28 10 H 1S 0.14654 0.19401 0.00661 0.21340 -0.04099 29 11 H 1S 0.12784 0.22542 -0.00166 0.21368 -0.04001 30 12 H 1S 0.10934 0.10021 0.18334 -0.11820 -0.20147 31 13 H 1S 0.14210 -0.11447 -0.17206 -0.12809 -0.20122 32 14 H 1S 0.13565 -0.11428 -0.18867 -0.10175 -0.22130 33 15 H 1S 0.13565 0.11429 -0.18866 -0.10174 0.22130 34 16 H 1S 0.14209 0.11449 -0.17206 -0.12809 0.20122 6 7 8 9 10 O O O O O Eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 1 1 C 1S -0.21254 -0.02343 -0.01948 -0.01641 -0.03687 2 1PX 0.12820 0.33690 -0.01079 0.03939 0.25710 3 1PY 0.06620 -0.00957 -0.06073 0.39729 0.00594 4 1PZ -0.22489 0.06063 0.30972 0.14632 0.37337 5 2 C 1S 0.26386 -0.02193 0.01150 0.01731 0.08312 6 1PX -0.17552 0.23106 0.07569 -0.28006 -0.03428 7 1PY 0.11919 -0.29521 0.19256 -0.08332 0.07501 8 1PZ -0.07908 0.13940 0.07340 0.21881 0.04503 9 3 C 1S -0.26386 -0.02199 0.01145 0.01728 -0.08312 10 1PX -0.17542 -0.23102 -0.07577 0.28008 -0.03441 11 1PY -0.11922 -0.29529 0.19251 -0.08327 -0.07499 12 1PZ 0.07904 0.13943 0.07343 0.21880 -0.04504 13 4 C 1S 0.21255 -0.02338 -0.01943 -0.01640 0.03688 14 1PX 0.12830 -0.33686 0.01084 -0.03946 0.25713 15 1PY -0.06614 -0.00967 -0.06071 0.39728 -0.00597 16 1PZ 0.22480 0.06070 0.30980 0.14624 -0.37335 17 5 C 1S -0.18457 0.00169 0.00423 -0.00726 -0.05839 18 1PX -0.07744 -0.16898 -0.01287 -0.28524 -0.00061 19 1PY 0.10951 0.16954 -0.20868 -0.24025 0.13719 20 1PZ 0.11174 0.10108 0.38366 -0.16281 -0.22345 21 6 C 1S 0.18457 0.00173 0.00428 -0.00725 0.05838 22 1PX -0.07747 0.16892 0.01286 0.28530 -0.00064 23 1PY -0.10951 0.16955 -0.20872 -0.24021 -0.13720 24 1PZ -0.11188 0.10106 0.38362 -0.16277 0.22343 25 7 H 1S -0.24225 0.02474 0.20188 0.10222 0.25023 26 8 H 1S -0.13698 -0.23885 -0.06266 -0.05721 -0.28493 27 9 H 1S 0.27121 -0.27290 0.06112 0.02868 0.09393 28 10 H 1S 0.24220 0.02479 0.20195 0.10218 -0.25020 29 11 H 1S 0.13704 -0.23882 -0.06264 -0.05717 0.28496 30 12 H 1S -0.27117 -0.27296 0.06105 0.02865 -0.09397 31 13 H 1S 0.18240 -0.12091 -0.21739 0.07187 -0.10557 32 14 H 1S 0.11730 -0.08624 0.25483 -0.00689 0.20354 33 15 H 1S -0.11734 -0.08625 0.25481 -0.00694 -0.20355 34 16 H 1S -0.18232 -0.12097 -0.21743 0.07189 0.10557 11 12 13 14 15 O O O O O Eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 1 1 C 1S -0.01328 0.09728 0.00590 0.02358 0.00278 2 1PX -0.13173 0.43202 0.00085 0.02628 -0.32957 3 1PY 0.06224 0.00550 -0.17508 -0.34462 0.03025 4 1PZ 0.11132 -0.13579 0.31436 -0.17282 -0.03548 5 2 C 1S 0.02869 0.03643 -0.06265 0.01257 -0.01289 6 1PX 0.34777 0.00352 0.09855 -0.00100 0.26340 7 1PY -0.10835 -0.27834 0.28673 0.15491 -0.01534 8 1PZ 0.15628 0.08457 0.05331 -0.12729 -0.08849 9 3 C 1S 0.02871 -0.03643 -0.06265 -0.01258 -0.01288 10 1PX -0.34773 0.00346 -0.09862 -0.00111 -0.26340 11 1PY -0.10842 0.27830 0.28676 -0.15490 -0.01531 12 1PZ 0.15630 -0.08457 0.05329 0.12725 -0.08855 13 4 C 1S -0.01329 -0.09728 0.00588 -0.02358 0.00279 14 1PX 0.13166 0.43203 -0.00077 0.02637 0.32954 15 1PY 0.06227 -0.00534 -0.17510 0.34462 0.03014 16 1PZ 0.11137 0.13575 0.31439 0.17280 -0.03555 17 5 C 1S -0.07631 -0.04095 0.02846 -0.00109 0.01845 18 1PX 0.29989 0.00488 -0.10523 -0.02838 -0.44147 19 1PY -0.24697 -0.27684 0.20706 -0.24335 -0.03266 20 1PZ -0.19553 0.04925 -0.25162 -0.34973 0.02819 21 6 C 1S -0.07632 0.04094 0.02847 0.00110 0.01845 22 1PX -0.29982 0.00479 0.10521 -0.02820 0.44148 23 1PY -0.24703 0.27680 0.20713 0.24332 -0.03267 24 1PZ -0.19558 -0.04921 -0.25166 0.34973 0.02801 25 7 H 1S 0.07747 -0.05465 0.24648 -0.13166 -0.02973 26 8 H 1S 0.06476 -0.24175 -0.06886 0.02366 0.27713 27 9 H 1S -0.23085 -0.17450 0.07919 0.14810 -0.12162 28 10 H 1S 0.07752 0.05464 0.24650 0.13166 -0.02977 29 11 H 1S 0.06470 0.24174 -0.06887 -0.02352 0.27713 30 12 H 1S -0.23083 0.17449 0.07923 -0.14816 -0.12153 31 13 H 1S 0.20168 0.01625 0.14498 -0.29554 -0.12432 32 14 H 1S 0.09556 -0.16303 -0.24677 0.01672 -0.08099 33 15 H 1S 0.09556 0.16306 -0.24674 -0.01681 -0.08095 34 16 H 1S 0.20169 -0.01624 0.14493 0.29549 -0.12449 16 17 18 19 20 O O V V V Eigenvalues -- -0.39562 -0.34798 0.05455 0.14760 0.15683 1 1 C 1S -0.01461 -0.00831 -0.01452 -0.06337 0.08407 2 1PX 0.01004 -0.04316 -0.01589 -0.05875 0.19134 3 1PY -0.24045 -0.04444 0.01454 0.47982 -0.04921 4 1PZ 0.20880 -0.18216 -0.00403 0.04524 -0.08193 5 2 C 1S -0.01651 0.00420 0.00475 -0.08014 -0.05217 6 1PX 0.02385 0.01123 -0.00159 0.07910 0.13540 7 1PY 0.25937 0.22783 0.25099 0.19629 0.09414 8 1PZ -0.08385 0.59320 0.64115 -0.10658 0.01804 9 3 C 1S 0.01651 0.00419 -0.00475 -0.08014 0.05219 10 1PX 0.02390 -0.01126 -0.00154 -0.07915 0.13544 11 1PY -0.25937 0.22783 -0.25100 0.19627 -0.09413 12 1PZ 0.08384 0.59320 -0.64115 -0.10658 -0.01804 13 4 C 1S 0.01460 -0.00831 0.01451 -0.06337 -0.08411 14 1PX 0.00998 0.04317 -0.01588 0.05862 0.19138 15 1PY 0.24046 -0.04443 -0.01455 0.47984 0.04929 16 1PZ -0.20880 -0.18217 0.00403 0.04522 0.08196 17 5 C 1S -0.00985 0.05004 -0.03814 0.11922 -0.14089 18 1PX -0.01345 0.00328 -0.05050 0.10681 0.59158 19 1PY -0.24076 0.10044 -0.07814 0.34720 0.08210 20 1PZ 0.27835 0.05949 -0.03008 0.12196 0.02995 21 6 C 1S 0.00984 0.05004 0.03815 0.11920 0.14091 22 1PX -0.01352 -0.00331 -0.05052 -0.10695 0.59158 23 1PY 0.24076 0.10044 0.07813 0.34716 -0.08191 24 1PZ -0.27834 0.05949 0.03008 0.12199 -0.02989 25 7 H 1S 0.16774 -0.18435 -0.11202 -0.00162 0.01458 26 8 H 1S -0.07313 0.08338 0.03463 -0.01505 0.15981 27 9 H 1S 0.18529 -0.01127 -0.00541 -0.13016 0.07465 28 10 H 1S -0.16773 -0.18436 0.11202 -0.00162 -0.01461 29 11 H 1S 0.07314 0.08339 -0.03463 -0.01504 -0.15981 30 12 H 1S -0.18530 -0.01127 0.00542 -0.13016 -0.07465 31 13 H 1S 0.19562 -0.04040 -0.00772 0.07913 0.05659 32 14 H 1S -0.28518 -0.01137 -0.01892 0.11494 0.07039 33 15 H 1S 0.28519 -0.01136 0.01892 0.11493 -0.07038 34 16 H 1S -0.19559 -0.04041 0.00772 0.07915 -0.05658 21 22 23 24 25 V V V V V Eigenvalues -- 0.17053 0.17148 0.18696 0.20182 0.21161 1 1 C 1S -0.24776 -0.01602 0.17357 0.05481 -0.03043 2 1PX -0.31418 0.02026 0.25492 0.20016 0.20705 3 1PY -0.08678 0.48037 -0.00029 0.04202 -0.00586 4 1PZ 0.27829 -0.00224 -0.22549 0.12358 0.31968 5 2 C 1S 0.17020 -0.15860 -0.07398 -0.05219 0.11731 6 1PX -0.12873 0.20204 0.29182 0.03368 0.18294 7 1PY -0.31413 0.19915 0.14509 0.05138 -0.09993 8 1PZ 0.09558 -0.13981 0.00372 -0.03645 -0.03567 9 3 C 1S 0.17018 0.15861 0.07399 -0.05218 -0.11731 10 1PX 0.12878 0.20210 0.29186 -0.03368 0.18291 11 1PY -0.31407 -0.19912 -0.14503 0.05136 0.09999 12 1PZ 0.09557 0.13981 -0.00372 -0.03647 0.03566 13 4 C 1S -0.24775 0.01600 -0.17358 0.05479 0.03044 14 1PX 0.31418 0.02040 0.25495 -0.20017 0.20701 15 1PY -0.08666 -0.48036 0.00035 0.04199 0.00591 16 1PZ 0.27827 0.00228 0.22547 0.12367 -0.31969 17 5 C 1S 0.09819 -0.15221 0.24524 -0.02917 0.03626 18 1PX 0.05656 -0.06119 -0.24286 -0.00050 -0.10909 19 1PY 0.18630 -0.31369 0.23911 -0.16195 0.06177 20 1PZ 0.13517 -0.10168 0.15183 0.33708 -0.16181 21 6 C 1S 0.09816 0.15222 -0.24523 -0.02920 -0.03627 22 1PX -0.05668 -0.06127 -0.24279 0.00050 -0.10910 23 1PY 0.18626 0.31368 -0.23914 -0.16201 -0.06185 24 1PZ 0.13519 0.10173 -0.15193 0.33699 0.16187 25 7 H 1S -0.12122 0.01617 0.11441 -0.18838 -0.31383 26 8 H 1S -0.03527 0.02094 0.04013 0.19858 0.32309 27 9 H 1S 0.08693 0.05463 0.13785 0.00771 0.06894 28 10 H 1S -0.12122 -0.01619 -0.11439 -0.18845 0.31382 29 11 H 1S -0.03524 -0.02094 -0.04014 0.19863 -0.32309 30 12 H 1S 0.08694 -0.05462 -0.13785 0.00770 -0.06895 31 13 H 1S 0.09944 0.00931 -0.09242 0.34283 0.14570 32 14 H 1S -0.04914 0.06288 0.02739 -0.31434 -0.15305 33 15 H 1S -0.04914 -0.06290 -0.02735 -0.31439 0.15298 34 16 H 1S 0.09944 -0.00928 0.09236 0.34288 -0.14562 26 27 28 29 30 V V V V V Eigenvalues -- 0.21383 0.22908 0.23240 0.23274 0.23833 1 1 C 1S -0.05937 -0.23095 -0.20963 -0.09386 0.27067 2 1PX 0.24832 0.01785 0.00730 -0.01982 -0.14896 3 1PY 0.01104 -0.05743 0.02104 0.02104 0.12619 4 1PZ 0.23838 0.01996 -0.26760 -0.20228 0.03089 5 2 C 1S -0.13045 0.39310 -0.16165 0.20872 -0.24359 6 1PX 0.08658 0.20465 0.12599 0.08609 0.22249 7 1PY -0.09331 0.00935 -0.15010 0.15564 -0.10060 8 1PZ 0.01976 -0.00650 0.08268 -0.03347 0.03356 9 3 C 1S -0.13047 -0.39310 -0.16098 -0.20924 -0.24360 10 1PX -0.08655 0.20465 -0.12624 0.08573 -0.22243 11 1PY -0.09332 -0.00931 -0.14970 -0.15608 -0.10062 12 1PZ 0.01977 0.00650 0.08260 0.03371 0.03354 13 4 C 1S -0.05935 0.23093 -0.20995 0.09326 0.27066 14 1PX -0.24829 0.01786 -0.00726 -0.01984 0.14890 15 1PY 0.01098 0.05742 0.02108 -0.02094 0.12624 16 1PZ 0.23834 -0.02001 -0.26820 0.20151 0.03086 17 5 C 1S -0.08496 -0.01247 -0.12948 -0.06883 0.09923 18 1PX -0.02654 -0.01263 -0.06037 -0.00908 0.04593 19 1PY 0.12484 -0.17352 0.07133 0.15223 -0.06956 20 1PZ -0.17997 0.21392 0.14264 -0.31258 -0.00795 21 6 C 1S -0.08496 0.01245 -0.12966 0.06847 0.09918 22 1PX 0.02651 -0.01264 0.06038 -0.00891 -0.04590 23 1PY 0.12489 0.17355 0.07174 -0.15206 -0.06953 24 1PZ -0.17997 -0.21389 0.14173 0.31298 -0.00799 25 7 H 1S -0.21071 0.13319 0.35561 0.24309 -0.18347 26 8 H 1S 0.34547 0.18182 0.05346 -0.00962 -0.27931 27 9 H 1S 0.22088 -0.20355 0.29581 -0.22673 0.35016 28 10 H 1S -0.21067 -0.13313 0.35635 -0.24207 -0.18345 29 11 H 1S 0.34543 -0.18185 0.05345 0.00978 -0.27928 30 12 H 1S 0.22089 0.20356 0.29514 0.22765 0.35011 31 13 H 1S -0.08798 -0.18171 0.21440 0.19483 -0.07925 32 14 H 1S 0.26100 0.21138 0.06170 -0.31458 -0.10102 33 15 H 1S 0.26099 -0.21136 0.06080 0.31474 -0.10109 34 16 H 1S -0.08796 0.18173 0.21499 -0.19422 -0.07928 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S 0.05620 -0.21845 -0.07617 0.33556 2 1PX -0.25474 0.09327 -0.07603 -0.11380 3 1PY -0.03710 0.10029 0.04183 0.02315 4 1PZ -0.04038 -0.02429 0.00441 0.12161 5 2 C 1S 0.15733 -0.03323 -0.01343 0.18141 6 1PX 0.37829 0.02153 0.12912 0.11790 7 1PY -0.23049 -0.04791 -0.17774 0.23116 8 1PZ 0.10214 0.00961 0.05942 -0.11382 9 3 C 1S -0.15729 -0.03330 0.01342 -0.18141 10 1PX 0.37826 -0.02136 0.12906 0.11797 11 1PY 0.23061 -0.04782 0.17776 -0.23112 12 1PZ -0.10215 0.00957 -0.05942 0.11381 13 4 C 1S -0.05615 -0.21847 0.07615 -0.33555 14 1PX -0.25472 -0.09341 -0.07602 -0.11380 15 1PY 0.03697 0.10030 -0.04182 -0.02318 16 1PZ 0.04038 -0.02429 -0.00440 -0.12159 17 5 C 1S 0.10512 0.34456 -0.38805 -0.08178 18 1PX 0.07535 0.21058 -0.03848 0.04315 19 1PY -0.08584 -0.10841 0.14609 0.10585 20 1PZ -0.10469 -0.04379 0.09329 0.09958 21 6 C 1S -0.10531 0.34444 0.38812 0.08180 22 1PX 0.07543 -0.21051 -0.03848 0.04317 23 1PY 0.08592 -0.10836 -0.14611 -0.10584 24 1PZ 0.10473 -0.04377 -0.09332 -0.09960 25 7 H 1S -0.00140 0.15657 0.05146 -0.29517 26 8 H 1S -0.24337 0.19984 -0.00378 -0.24023 27 9 H 1S 0.24734 0.06089 0.19735 -0.23398 28 10 H 1S 0.00137 0.15658 -0.05146 0.29515 29 11 H 1S 0.24332 0.19994 0.00379 0.24023 30 12 H 1S -0.24739 0.06079 -0.19733 0.23397 31 13 H 1S 0.18626 -0.30672 -0.35077 -0.12046 32 14 H 1S 0.08590 -0.29993 -0.29654 -0.04665 33 15 H 1S -0.08573 -0.30005 0.29648 0.04663 34 16 H 1S -0.18609 -0.30686 0.35070 0.12044 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08169 2 1PX -0.04106 1.07143 3 1PY -0.00489 -0.00385 0.98622 4 1PZ 0.02502 0.04291 -0.00280 1.11546 5 2 C 1S 0.22992 0.24852 0.37785 -0.16561 1.11047 6 1PX -0.20319 -0.11693 -0.31548 0.13473 -0.04353 7 1PY -0.35827 -0.32211 -0.41269 0.24940 0.04577 8 1PZ 0.13320 0.12539 0.23320 0.05279 -0.01435 9 3 C 1S -0.00181 -0.01015 -0.00054 -0.00515 0.32315 10 1PX 0.00741 0.01831 0.02202 -0.00480 -0.50973 11 1PY 0.00461 -0.01266 0.00502 -0.02456 -0.00819 12 1PZ -0.01142 -0.00677 -0.01795 -0.05535 0.00513 13 4 C 1S -0.02937 -0.02117 0.00265 0.01226 -0.00181 14 1PX 0.02117 0.01070 -0.00008 -0.01696 0.01015 15 1PY 0.00265 0.00009 -0.05052 -0.00203 -0.00054 16 1PZ 0.01226 0.01696 -0.00202 -0.01505 -0.00515 17 5 C 1S -0.00054 -0.01077 -0.00219 -0.00862 -0.02028 18 1PX 0.00423 0.02268 -0.02054 -0.00405 0.01353 19 1PY -0.00698 0.00527 0.00907 -0.00309 -0.01404 20 1PZ -0.00335 0.00220 0.00410 -0.00143 -0.00570 21 6 C 1S 0.19918 0.20418 -0.36125 -0.14444 0.00013 22 1PX -0.15644 -0.05089 0.26632 0.10272 -0.00203 23 1PY 0.38533 0.31302 -0.51642 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0.31556 16 1PZ 0.00481 -0.02456 -0.05536 -0.16561 -0.13480 17 5 C 1S -0.00322 0.02851 0.02946 0.00013 0.00307 18 1PX -0.01649 -0.00882 0.03438 0.00204 0.00738 19 1PY -0.01083 0.02867 0.06097 -0.00616 -0.01056 20 1PZ -0.00518 0.01157 0.02084 0.00737 0.00777 21 6 C 1S -0.00307 0.00373 0.00259 -0.02028 0.00321 22 1PX 0.00738 -0.00883 0.00272 -0.01353 -0.01650 23 1PY 0.01056 0.00683 -0.02782 -0.01405 0.01082 24 1PZ -0.00777 -0.00026 -0.00139 -0.00570 0.00518 25 7 H 1S 0.00173 0.01643 0.03729 0.00113 -0.00493 26 8 H 1S -0.00196 0.00106 -0.01395 0.03708 -0.04661 27 9 H 1S -0.43733 0.61863 -0.24776 -0.01880 0.02015 28 10 H 1S 0.00493 -0.03779 -0.10153 0.00336 -0.00174 29 11 H 1S 0.04660 0.01252 0.03481 -0.00724 0.00195 30 12 H 1S -0.02015 0.00330 -0.00429 0.57468 0.43716 31 13 H 1S 0.00009 0.00384 0.01052 0.00354 0.00110 32 14 H 1S -0.02682 -0.04315 0.01995 0.00628 -0.00187 33 15 H 1S 0.00187 -0.00820 -0.01382 0.03573 0.02683 34 16 H 1S -0.00110 -0.00624 -0.00641 0.00027 -0.00009 11 12 13 14 15 11 1PY 1.02298 12 1PZ -0.00459 1.01883 13 4 C 1S -0.35822 0.13320 1.08169 14 1PX 0.32220 -0.12545 0.04106 1.07142 15 1PY -0.41251 0.23315 -0.00488 0.00387 0.98622 16 1PZ 0.24937 0.05279 0.02502 -0.04291 -0.00280 17 5 C 1S 0.00373 0.00259 0.19918 -0.20409 -0.36131 18 1PX 0.00883 -0.00272 0.15634 -0.05074 -0.26621 19 1PY 0.00683 -0.02782 0.38538 -0.31292 -0.51660 20 1PZ -0.00026 -0.00140 0.14130 -0.11263 -0.23039 21 6 C 1S 0.02851 0.02947 -0.00054 0.01077 -0.00219 22 1PX 0.00881 -0.03440 -0.00423 0.02267 0.02054 23 1PY 0.02868 0.06096 -0.00698 -0.00526 0.00908 24 1PZ 0.01157 0.02084 -0.00334 -0.00220 0.00409 25 7 H 1S -0.03779 -0.10152 0.00348 -0.00802 0.00101 26 8 H 1S 0.01251 0.03481 0.01014 -0.00499 -0.00097 27 9 H 1S 0.00331 -0.00429 0.04484 -0.04397 0.06670 28 10 H 1S 0.01643 0.03730 0.50142 -0.02123 0.00083 29 11 H 1S 0.00106 -0.01395 0.51152 0.79751 0.02544 30 12 H 1S 0.61875 -0.24777 -0.01888 0.01356 -0.02381 31 13 H 1S -0.00624 -0.00641 0.01977 -0.01591 -0.03125 32 14 H 1S -0.00821 -0.01382 0.01894 -0.01656 -0.03115 33 15 H 1S -0.04314 0.01995 -0.00896 0.00884 0.00103 34 16 H 1S 0.00384 0.01053 0.00069 -0.00157 0.00514 16 17 18 19 20 16 1PZ 1.11546 17 5 C 1S -0.14441 1.08719 18 1PX -0.10264 0.02005 0.99638 19 1PY -0.23131 -0.03534 -0.02850 1.03163 20 1PZ -0.01706 -0.01239 -0.01256 -0.03483 1.12819 21 6 C 1S -0.00861 0.20388 -0.44196 0.03413 0.01650 22 1PX 0.00405 0.44196 -0.74197 0.02777 0.01592 23 1PY -0.00309 0.03423 -0.02796 0.09331 0.01109 24 1PZ -0.00144 0.01654 -0.01599 0.01109 0.06651 25 7 H 1S 0.00666 -0.00612 -0.00553 -0.01069 -0.00308 26 8 H 1S -0.00292 0.03544 -0.05781 0.00790 0.00442 27 9 H 1S -0.02622 0.00834 -0.00372 0.00451 0.00274 28 10 H 1S 0.84195 0.00243 -0.00126 0.00141 -0.00914 29 11 H 1S -0.27153 -0.01077 0.00513 -0.01094 -0.00138 30 12 H 1S 0.01790 0.02591 0.01894 0.04538 0.01614 31 13 H 1S -0.00800 -0.00658 0.00445 -0.00798 0.00297 32 14 H 1S -0.01248 -0.00770 0.00789 -0.00522 -0.00928 33 15 H 1S 0.00196 0.50941 0.26721 -0.62745 0.50091 34 16 H 1S 0.00738 0.50541 0.25537 -0.12645 -0.79923 21 22 23 24 25 21 6 C 1S 1.08719 22 1PX -0.02004 0.99636 23 1PY -0.03534 0.02849 1.03165 24 1PZ -0.01239 0.01256 -0.03484 1.12818 25 7 H 1S 0.00244 0.00126 0.00141 -0.00914 0.85915 26 8 H 1S -0.01077 -0.00513 -0.01094 -0.00138 0.01888 27 9 H 1S 0.02591 -0.01895 0.04537 0.01614 0.02895 28 10 H 1S -0.00612 0.00554 -0.01069 -0.00308 0.02292 29 11 H 1S 0.03544 0.05781 0.00791 0.00442 -0.00153 30 12 H 1S 0.00835 0.00372 0.00451 0.00274 0.00243 31 13 H 1S 0.50541 -0.25527 -0.12640 -0.79927 0.05904 32 14 H 1S 0.50941 -0.26711 -0.62757 0.50081 -0.01781 33 15 H 1S -0.00770 -0.00789 -0.00522 -0.00928 0.00427 34 16 H 1S -0.00658 -0.00445 -0.00799 0.00297 0.00222 26 27 28 29 30 26 8 H 1S 0.87131 27 9 H 1S -0.01609 0.86557 28 10 H 1S -0.00153 0.00243 0.85915 29 11 H 1S 0.00441 -0.01149 0.01888 0.87131 30 12 H 1S -0.01149 -0.01336 0.02895 -0.01609 0.86557 31 13 H 1S -0.01529 0.00305 0.00222 -0.00589 0.00265 32 14 H 1S 0.00848 -0.00913 0.00427 -0.00553 0.00729 33 15 H 1S -0.00553 0.00729 -0.01781 0.00848 -0.00913 34 16 H 1S -0.00589 0.00265 0.05904 -0.01530 0.00305 31 32 33 34 31 13 H 1S 0.87182 32 14 H 1S 0.01494 0.87780 33 15 H 1S 0.03842 -0.02390 0.87780 34 16 H 1S -0.02358 0.03841 0.01494 0.87183 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08169 2 1PX 0.00000 1.07143 3 1PY 0.00000 0.00000 0.98622 4 1PZ 0.00000 0.00000 0.00000 1.11546 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11047 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00389 7 1PY 0.00000 1.02296 8 1PZ 0.00000 0.00000 1.01884 9 3 C 1S 0.00000 0.00000 0.00000 1.11047 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00388 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02298 12 1PZ 0.00000 1.01883 13 4 C 1S 0.00000 0.00000 1.08169 14 1PX 0.00000 0.00000 0.00000 1.07142 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98622 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11546 17 5 C 1S 0.00000 1.08719 18 1PX 0.00000 0.00000 0.99638 19 1PY 0.00000 0.00000 0.00000 1.03163 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.12819 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.08719 22 1PX 0.00000 0.99636 23 1PY 0.00000 0.00000 1.03165 24 1PZ 0.00000 0.00000 0.00000 1.12818 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85915 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.87131 27 9 H 1S 0.00000 0.86557 28 10 H 1S 0.00000 0.00000 0.85915 29 11 H 1S 0.00000 0.00000 0.00000 0.87131 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86557 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 0.87182 32 14 H 1S 0.00000 0.87780 33 15 H 1S 0.00000 0.00000 0.87780 34 16 H 1S 0.00000 0.00000 0.00000 0.87183 Gross orbital populations: 1 1 1 C 1S 1.08169 2 1PX 1.07143 3 1PY 0.98622 4 1PZ 1.11546 5 2 C 1S 1.11047 6 1PX 1.00389 7 1PY 1.02296 8 1PZ 1.01884 9 3 C 1S 1.11047 10 1PX 1.00388 11 1PY 1.02298 12 1PZ 1.01883 13 4 C 1S 1.08169 14 1PX 1.07142 15 1PY 0.98622 16 1PZ 1.11546 17 5 C 1S 1.08719 18 1PX 0.99638 19 1PY 1.03163 20 1PZ 1.12819 21 6 C 1S 1.08719 22 1PX 0.99636 23 1PY 1.03165 24 1PZ 1.12818 25 7 H 1S 0.85915 26 8 H 1S 0.87131 27 9 H 1S 0.86557 28 10 H 1S 0.85915 29 11 H 1S 0.87131 30 12 H 1S 0.86557 31 13 H 1S 0.87182 32 14 H 1S 0.87780 33 15 H 1S 0.87780 34 16 H 1S 0.87183 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156159 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156157 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254795 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243392 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243391 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 C 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 0.859152 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871310 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865572 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859153 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871310 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865573 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871824 0.000000 0.000000 0.000000 14 H 0.000000 0.877796 0.000000 0.000000 15 H 0.000000 0.000000 0.877796 0.000000 16 H 0.000000 0.000000 0.000000 0.871826 Mulliken charges: 1 1 C -0.254794 2 C -0.156159 3 C -0.156157 4 C -0.254795 5 C -0.243392 6 C -0.243391 7 H 0.140848 8 H 0.128690 9 H 0.134428 10 H 0.140847 11 H 0.128690 12 H 0.134427 13 H 0.128176 14 H 0.122204 15 H 0.122204 16 H 0.128174 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014744 2 C -0.021731 3 C -0.021729 4 C 0.014743 5 C 0.006985 6 C 0.006988 APT charges: 1 1 C -0.271750 2 C -0.143339 3 C -0.143334 4 C -0.271753 5 C -0.218683 6 C -0.218683 7 H 0.129668 8 H 0.129019 9 H 0.146464 10 H 0.129668 11 H 0.129019 12 H 0.146464 13 H 0.116735 14 H 0.111872 15 H 0.111871 16 H 0.116735 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013063 2 C 0.003125 3 C 0.003130 4 C -0.013067 5 C 0.009923 6 C 0.009925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656791902D+02 E-N=-2.509985909038D+02 KE=-2.116451065439D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074398 -1.101740 2 O -0.947616 -0.976041 3 O -0.945308 -0.963977 4 O -0.796647 -0.808149 5 O -0.758706 -0.774672 6 O -0.624898 -0.660291 7 O -0.616116 -0.612697 8 O -0.592618 -0.598276 9 O -0.513315 -0.470839 10 O -0.499024 -0.526552 11 O -0.495648 -0.489370 12 O -0.471690 -0.475182 13 O -0.469722 -0.482289 14 O -0.420035 -0.428991 15 O -0.416567 -0.418345 16 O -0.395617 -0.424624 17 O -0.347982 -0.370220 18 V 0.054553 -0.251926 19 V 0.147603 -0.186538 20 V 0.156825 -0.183983 21 V 0.170526 -0.193605 22 V 0.171476 -0.167400 23 V 0.186963 -0.185631 24 V 0.201820 -0.242794 25 V 0.211610 -0.222570 26 V 0.213827 -0.234879 27 V 0.229082 -0.222716 28 V 0.232403 -0.227689 29 V 0.232736 -0.215900 30 V 0.238326 -0.227061 31 V 0.240660 -0.175084 32 V 0.240770 -0.235250 33 V 0.242219 -0.233326 34 V 0.247343 -0.211120 Total kinetic energy from orbitals=-2.116451065439D+01 Exact polarizability: 57.668 0.002 38.400 0.000 -2.597 29.442 Approx polarizability: 41.070 0.002 25.545 0.000 -2.189 20.649 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -43.2582 -2.4452 -0.8098 -0.0043 0.2558 0.6838 Low frequencies --- 3.2182 170.1310 366.9305 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6164249 2.1082843 5.5104682 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -43.2574 170.1310 366.9305 Red. masses -- 1.6150 1.7783 1.9820 Frc consts -- 0.0018 0.0303 0.1572 IR Inten -- 0.2870 0.0049 1.1683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.06 0.08 0.00 0.13 -0.04 0.01 -0.03 2 6 0.02 0.00 -0.04 0.00 -0.03 -0.08 0.00 0.07 0.19 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 6 0.00 0.05 -0.14 0.00 0.03 -0.06 0.05 -0.02 0.00 6 6 0.00 -0.05 0.14 0.00 0.03 -0.06 0.05 0.02 0.00 7 1 -0.15 0.11 -0.06 0.38 -0.01 0.13 -0.33 -0.09 -0.04 8 1 0.01 0.00 -0.18 0.00 0.00 0.41 0.04 0.01 -0.31 9 1 0.04 0.00 -0.08 -0.03 -0.11 -0.23 0.01 0.18 0.45 10 1 -0.15 -0.11 0.06 -0.38 -0.01 0.13 -0.33 0.09 0.04 11 1 0.01 0.00 0.18 0.00 0.00 0.41 0.04 -0.01 0.31 12 1 0.04 0.00 0.08 0.03 -0.11 -0.23 0.01 -0.18 -0.45 13 1 -0.16 -0.33 0.25 -0.02 0.19 -0.08 0.07 0.00 0.00 14 1 0.17 0.08 0.41 -0.02 -0.04 -0.17 0.05 0.03 0.01 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 -- 451.6904 507.7570 680.6428 Red. masses -- 2.9857 4.6303 1.8407 Frc consts -- 0.3589 0.7033 0.5024 IR Inten -- 8.4140 0.1217 4.1944 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.01 -0.06 0.03 -0.15 -0.03 0.06 0.01 -0.09 2 6 0.00 0.16 0.01 0.18 -0.14 0.10 -0.07 0.12 0.01 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 6 -0.02 -0.14 0.00 -0.20 0.19 0.06 -0.02 0.05 0.06 6 6 0.02 -0.14 0.00 -0.20 -0.19 -0.06 -0.02 -0.05 -0.06 7 1 0.38 -0.01 -0.05 0.01 -0.27 -0.03 0.43 -0.07 -0.06 8 1 0.15 -0.02 0.10 0.05 0.11 -0.05 -0.02 0.00 0.25 9 1 -0.09 0.18 0.26 0.06 -0.16 0.20 -0.01 0.22 0.20 10 1 -0.38 -0.01 -0.05 0.01 0.27 0.03 0.43 0.07 0.06 11 1 -0.15 -0.02 0.10 0.05 -0.11 0.05 -0.02 0.00 -0.25 12 1 0.09 0.18 0.26 0.06 0.16 -0.20 -0.01 -0.22 -0.20 13 1 -0.07 -0.28 0.07 -0.18 -0.27 -0.05 -0.03 -0.30 0.01 14 1 -0.02 -0.01 0.17 -0.12 -0.22 -0.06 0.00 0.07 0.14 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 -- 746.6210 776.8241 910.6711 Red. masses -- 1.2397 1.2224 1.9673 Frc consts -- 0.4072 0.4346 0.9613 IR Inten -- 45.3555 43.5994 1.2585 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.01 0.04 0.01 0.02 -0.12 0.04 -0.06 2 6 0.00 0.04 -0.01 0.00 0.04 0.06 -0.01 0.06 0.05 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 6 -0.02 -0.04 0.06 -0.01 -0.02 -0.04 0.08 -0.10 0.03 6 6 0.02 -0.04 0.06 0.01 -0.02 -0.04 -0.08 -0.10 0.03 7 1 -0.19 0.07 0.00 -0.16 -0.12 0.01 0.26 -0.05 -0.03 8 1 0.11 -0.05 -0.24 0.09 0.04 -0.18 -0.20 0.15 0.33 9 1 -0.04 -0.02 -0.06 -0.02 -0.22 -0.56 0.08 -0.01 -0.29 10 1 0.19 0.07 0.00 0.16 -0.12 0.01 -0.26 -0.05 -0.03 11 1 -0.11 -0.05 -0.24 -0.09 0.04 -0.18 0.20 0.15 0.33 12 1 0.04 -0.02 -0.06 0.02 -0.22 -0.56 -0.08 -0.01 -0.29 13 1 0.22 0.34 -0.11 -0.10 -0.13 0.04 0.15 0.00 -0.07 14 1 -0.23 -0.19 -0.33 0.07 0.04 0.10 -0.27 -0.09 -0.13 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 -- 913.0246 939.2884 987.4061 Red. masses -- 2.0300 1.4094 2.3337 Frc consts -- 0.9970 0.7326 1.3406 IR Inten -- 0.4967 0.1220 8.2435 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.03 -0.04 -0.01 -0.02 -0.03 0.07 0.12 2 6 -0.06 0.09 -0.06 0.03 -0.07 -0.09 0.01 0.02 -0.07 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 6 -0.05 0.10 -0.07 0.01 -0.01 -0.04 0.12 -0.12 -0.07 6 6 -0.05 -0.10 0.07 0.01 0.01 0.04 -0.12 -0.12 -0.07 7 1 -0.18 0.19 0.00 0.08 0.18 -0.01 -0.31 0.11 0.08 8 1 0.19 -0.10 -0.31 -0.07 -0.06 0.10 0.04 0.29 -0.15 9 1 -0.04 0.12 0.04 0.02 0.20 0.60 0.01 0.14 0.21 10 1 -0.18 -0.19 0.00 0.08 -0.18 0.01 0.31 0.11 0.08 11 1 0.19 0.10 0.31 -0.07 0.06 -0.10 -0.04 0.29 -0.15 12 1 -0.04 -0.12 -0.04 0.02 -0.20 -0.60 -0.01 0.14 0.21 13 1 -0.06 0.24 -0.02 0.03 0.13 -0.01 -0.37 -0.03 0.04 14 1 -0.10 -0.28 -0.26 0.01 -0.05 -0.06 0.01 -0.11 0.00 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 -- 989.4738 1048.8274 1075.1926 Red. masses -- 1.9427 1.9614 2.1215 Frc consts -- 1.1206 1.2712 1.4450 IR Inten -- 17.0371 2.9783 1.2714 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.02 -0.01 -0.10 -0.08 0.04 -0.01 0.03 0.14 2 6 -0.05 -0.08 -0.02 -0.04 0.14 -0.04 -0.01 0.02 -0.11 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 6 -0.03 -0.11 0.04 -0.04 -0.02 -0.01 0.01 0.04 0.12 6 6 -0.03 0.11 -0.04 0.04 -0.02 -0.01 0.01 -0.04 -0.12 7 1 -0.10 -0.03 -0.01 -0.08 0.09 0.02 -0.27 -0.23 0.09 8 1 0.15 -0.02 -0.22 -0.12 -0.48 0.11 0.07 0.22 -0.15 9 1 -0.30 -0.16 0.21 -0.21 0.01 -0.03 0.13 0.21 0.14 10 1 -0.10 0.03 0.01 0.08 0.09 0.02 -0.27 0.23 -0.09 11 1 0.15 0.02 0.22 0.12 -0.48 0.11 0.07 -0.22 0.15 12 1 -0.30 0.16 -0.21 0.21 0.01 -0.03 0.13 -0.21 -0.14 13 1 -0.14 -0.08 0.04 -0.10 0.00 0.03 -0.04 -0.30 -0.01 14 1 -0.21 0.32 0.19 0.31 -0.18 -0.05 0.23 0.02 0.10 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 -- 1117.7044 1143.1413 1157.8389 Red. masses -- 1.2246 1.1532 1.1816 Frc consts -- 0.9013 0.8879 0.9333 IR Inten -- 2.8575 1.3962 0.2469 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.02 -0.01 -0.02 0.04 0.00 -0.04 -0.03 2 6 0.00 -0.04 0.05 0.02 0.01 0.02 0.01 0.02 0.00 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 6 -0.02 -0.03 -0.03 -0.01 0.00 0.06 -0.01 -0.06 0.04 6 6 0.02 -0.03 -0.03 -0.01 0.00 -0.06 -0.01 0.06 -0.04 7 1 0.05 0.52 -0.01 -0.07 0.41 0.03 0.01 -0.06 -0.02 8 1 0.00 -0.31 0.01 -0.02 -0.50 0.01 -0.01 -0.18 0.01 9 1 0.25 0.07 -0.10 0.12 0.05 -0.04 0.08 0.05 -0.03 10 1 -0.06 0.52 -0.01 -0.07 -0.41 -0.03 0.01 0.06 0.02 11 1 0.00 -0.31 0.01 -0.02 0.50 -0.01 -0.01 0.18 -0.01 12 1 -0.25 0.07 -0.10 0.12 -0.05 0.04 0.08 -0.05 0.03 13 1 -0.17 0.09 0.01 0.04 -0.18 -0.03 -0.49 0.20 0.10 14 1 0.00 0.00 0.00 -0.08 0.10 0.07 0.38 -0.11 -0.01 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 -- 1164.2740 1173.3466 1177.0890 Red. masses -- 1.2025 1.3316 1.3040 Frc consts -- 0.9604 1.0801 1.0645 IR Inten -- 3.2485 2.3946 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.06 -0.02 0.04 0.02 0.01 0.08 -0.01 2 6 -0.01 0.01 -0.02 0.00 0.00 -0.02 -0.01 -0.03 0.04 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 6 -0.03 -0.02 -0.05 -0.10 -0.03 0.01 0.01 0.04 0.06 6 6 0.03 -0.02 -0.05 0.10 -0.03 0.01 0.01 -0.04 -0.06 7 1 -0.10 -0.05 0.05 0.04 -0.33 0.02 0.03 0.45 -0.01 8 1 0.00 -0.27 -0.02 0.01 0.03 -0.04 0.01 0.24 0.00 9 1 0.03 0.06 0.04 0.47 0.32 -0.06 -0.28 -0.21 0.05 10 1 0.10 -0.05 0.05 -0.04 -0.33 0.02 0.03 -0.45 0.01 11 1 0.00 -0.27 -0.02 -0.01 0.03 -0.04 0.01 -0.24 0.00 12 1 -0.03 0.06 0.04 -0.47 0.32 -0.06 -0.28 0.21 -0.05 13 1 0.26 -0.24 -0.08 0.00 0.02 0.02 -0.06 -0.01 -0.02 14 1 -0.42 0.29 0.11 0.16 -0.11 -0.05 0.29 -0.12 -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 0.00 0.02 0.02 -0.06 0.01 0.02 22 23 24 A A A Frequencies -- 1240.6958 1258.4822 1272.6708 Red. masses -- 1.0498 2.3747 1.1174 Frc consts -- 0.9521 2.2159 1.0664 IR Inten -- 2.0795 0.0714 35.4176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.06 -0.11 -0.01 -0.04 0.03 0.03 2 6 0.01 0.00 0.01 -0.01 0.04 -0.01 0.00 -0.02 0.01 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 6 0.00 0.01 -0.02 0.19 0.08 0.03 -0.01 0.04 0.01 6 6 0.00 0.01 -0.02 -0.19 0.08 0.03 -0.01 -0.04 -0.01 7 1 0.00 0.30 0.02 -0.18 -0.11 0.00 0.41 -0.07 0.02 8 1 0.03 0.20 -0.03 0.01 -0.25 0.07 0.10 -0.11 -0.40 9 1 0.08 0.04 -0.03 0.45 0.31 -0.14 0.02 0.00 0.00 10 1 0.00 0.30 0.02 0.18 -0.11 0.00 0.41 0.07 -0.02 11 1 -0.03 0.20 -0.03 -0.01 -0.25 0.07 0.10 0.11 0.40 12 1 -0.08 0.04 -0.03 -0.45 0.31 -0.14 0.02 0.00 0.00 13 1 0.39 -0.34 -0.08 0.01 0.01 -0.02 0.06 0.25 -0.08 14 1 0.22 -0.15 -0.11 -0.02 0.03 0.05 0.07 0.12 0.23 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 -- 1277.9466 1281.1606 1287.8743 Red. masses -- 1.1161 1.1260 1.0874 Frc consts -- 1.0740 1.0889 1.0626 IR Inten -- 0.4140 15.9096 22.2602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 -0.05 -0.01 0.03 0.00 -0.01 -0.01 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 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 6 0.03 -0.05 -0.01 0.04 0.02 0.00 -0.02 0.05 0.02 6 6 0.03 0.05 0.01 -0.04 0.02 0.00 0.02 0.05 0.02 7 1 0.28 0.02 0.02 0.49 -0.02 0.03 -0.02 -0.01 0.00 8 1 0.06 0.01 -0.26 0.12 -0.09 -0.48 -0.01 -0.01 0.02 9 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 0.28 -0.02 -0.02 -0.49 -0.02 0.03 0.02 -0.01 0.00 11 1 0.06 -0.01 0.26 -0.12 -0.09 -0.48 0.01 -0.01 0.02 12 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 -0.17 -0.35 0.15 -0.03 -0.01 0.01 -0.29 -0.36 0.19 14 1 -0.14 -0.16 -0.35 -0.02 0.00 -0.01 -0.26 -0.15 -0.39 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 0.02 -0.01 0.01 0.29 -0.36 0.19 28 29 30 A A A Frequencies -- 1300.5485 1322.9230 1339.9970 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3789 5.1780 28.6372 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 0.01 -0.02 -0.02 0.01 0.04 0.15 -0.02 2 6 -0.02 0.03 0.00 0.08 0.10 -0.04 0.00 -0.05 0.01 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 6 -0.04 -0.08 -0.01 -0.06 -0.06 -0.02 0.08 0.00 0.01 6 6 -0.04 0.08 0.01 -0.06 0.06 0.02 -0.08 0.00 0.01 7 1 0.12 0.34 0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 8 1 0.05 0.41 -0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 9 1 0.19 0.13 -0.07 -0.43 -0.24 0.10 -0.14 -0.12 0.07 10 1 0.12 -0.34 -0.01 0.02 0.14 -0.01 0.04 -0.27 -0.01 11 1 0.05 -0.41 0.12 -0.01 0.19 0.02 0.00 -0.41 0.01 12 1 0.19 -0.13 0.07 -0.43 0.24 -0.10 0.14 -0.12 0.07 13 1 0.22 -0.03 -0.07 0.28 -0.12 -0.07 0.17 -0.15 -0.03 14 1 0.16 0.02 0.09 0.24 -0.12 -0.01 0.26 -0.23 -0.13 15 1 0.16 -0.02 -0.09 0.24 0.12 0.01 -0.26 -0.23 -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 -- 1358.4533 1786.2597 2655.9746 Red. masses -- 1.8087 8.9570 1.0760 Frc consts -- 1.9666 16.8385 4.4722 IR Inten -- 3.8539 0.5646 1.1738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.09 0.02 -0.05 -0.02 0.01 -0.01 0.00 -0.02 2 6 0.06 0.10 -0.04 0.59 0.06 -0.03 0.00 0.00 0.00 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 6 0.08 0.06 0.03 -0.01 0.00 0.00 0.00 0.02 -0.05 6 6 0.08 -0.06 -0.03 0.01 0.00 0.00 0.00 -0.02 0.05 7 1 0.01 0.11 0.00 0.00 -0.07 -0.03 -0.01 0.00 0.28 8 1 -0.03 0.18 0.02 -0.01 -0.21 0.11 0.19 -0.01 0.04 9 1 -0.27 -0.14 0.05 0.12 -0.24 0.09 -0.01 0.01 -0.01 10 1 0.01 -0.11 0.00 0.00 -0.07 -0.03 -0.01 0.00 -0.28 11 1 -0.03 -0.18 -0.02 0.01 -0.21 0.11 0.19 0.01 -0.04 12 1 -0.27 0.14 -0.05 -0.12 -0.24 0.09 -0.01 -0.02 0.01 13 1 -0.32 0.17 0.07 -0.01 0.01 0.00 -0.15 -0.10 -0.42 14 1 -0.35 0.23 0.10 -0.02 0.01 0.01 0.15 0.33 -0.22 15 1 -0.35 -0.23 -0.10 0.02 0.01 0.01 0.15 -0.33 0.22 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 -- 2667.1395 2675.5284 2688.3140 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5790 7.1252 94.2637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 -0.03 0.00 -0.04 0.02 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 -0.02 0.05 6 6 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 -0.02 0.05 7 1 -0.03 0.00 0.49 -0.03 0.00 0.46 0.02 0.00 -0.23 8 1 0.37 -0.01 0.09 0.39 -0.01 0.09 -0.23 0.01 -0.06 9 1 -0.02 0.03 -0.01 -0.03 0.04 -0.01 0.02 -0.02 0.01 10 1 0.03 0.00 0.49 -0.03 0.00 -0.46 -0.02 0.00 -0.23 11 1 -0.37 -0.01 0.09 0.39 0.01 -0.09 0.23 0.01 -0.06 12 1 0.02 0.03 -0.01 -0.03 -0.04 0.01 -0.02 -0.02 0.01 13 1 -0.09 -0.05 -0.24 0.07 0.05 0.20 -0.15 -0.10 -0.39 14 1 0.07 0.16 -0.10 -0.09 -0.21 0.14 0.16 0.35 -0.23 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 -- 2739.9565 2741.0029 2741.6131 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6631 43.8174 35.2435 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.04 0.00 -0.02 0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.03 -0.03 -0.01 0.00 0.01 0.01 0.02 -0.03 -0.01 6 6 0.03 0.03 0.01 0.00 -0.01 -0.01 -0.02 -0.03 -0.01 7 1 0.00 0.00 0.04 0.00 0.00 0.45 0.00 0.00 0.16 8 1 -0.11 0.01 -0.03 -0.51 0.02 -0.16 -0.12 0.00 -0.04 9 1 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.01 10 1 0.00 0.00 -0.04 0.00 0.00 -0.45 0.00 0.00 0.16 11 1 -0.11 -0.01 0.03 -0.51 -0.02 0.16 0.12 0.00 -0.04 12 1 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.01 0.01 -0.01 13 1 -0.15 -0.08 -0.45 0.03 0.02 0.09 0.15 0.08 0.45 14 1 -0.16 -0.38 0.29 0.02 0.04 -0.04 0.15 0.35 -0.27 15 1 -0.16 0.38 -0.29 0.02 -0.04 0.04 -0.15 0.35 -0.27 16 1 -0.15 0.08 0.45 0.03 -0.02 -0.09 -0.15 0.08 0.45 40 41 42 A A A Frequencies -- 2742.4810 2755.2094 2768.3259 Red. masses -- 1.0472 1.0695 1.0802 Frc consts -- 4.6405 4.7835 4.8772 IR Inten -- 14.2198 73.0374 55.4436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 2 6 0.00 -0.01 0.00 0.03 -0.04 0.02 -0.03 0.04 -0.02 3 6 0.00 -0.01 0.00 0.03 0.04 -0.02 0.03 0.04 -0.02 4 6 0.04 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 5 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.43 0.00 0.00 -0.05 0.00 0.00 0.00 8 1 0.49 -0.01 0.15 -0.01 0.00 0.00 0.07 0.00 0.02 9 1 -0.03 0.04 -0.02 -0.39 0.54 -0.22 0.39 -0.54 0.22 10 1 0.00 0.00 -0.43 0.00 0.00 0.05 0.00 0.00 0.00 11 1 -0.50 -0.02 0.15 -0.01 0.00 0.00 -0.07 0.00 0.02 12 1 0.03 0.04 -0.02 -0.39 -0.54 0.22 -0.39 -0.54 0.22 13 1 0.03 0.02 0.11 0.00 0.00 0.00 0.01 0.00 0.02 14 1 0.05 0.13 -0.10 0.00 0.01 0.00 0.01 0.01 -0.01 15 1 -0.05 0.13 -0.10 0.00 -0.01 0.00 -0.01 0.01 -0.01 16 1 -0.03 0.02 0.11 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 6 and mass 12.00000 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 391.58138 392.26208 699.44781 X -0.00170 1.00000 0.00000 Y 0.99999 0.00170 -0.00316 Z 0.00316 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22119 0.22081 0.12383 Rotational constants (GHZ): 4.60885 4.60086 2.58024 1 imaginary frequencies ignored. Zero-point vibrational energy 355293.5 (Joules/Mol) 84.91718 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 244.78 527.93 649.88 730.55 979.29 (Kelvin) 1074.22 1117.68 1310.25 1313.64 1351.42 1420.66 1423.63 1509.03 1546.96 1608.13 1644.72 1665.87 1675.13 1688.18 1693.57 1785.08 1810.67 1831.09 1838.68 1843.30 1852.96 1871.20 1903.39 1927.95 1954.51 2570.03 3821.35 3837.41 3849.48 3867.88 3942.18 3943.69 3944.56 3945.81 3964.13 3983.00 Zero-point correction= 0.135324 (Hartree/Particle) Thermal correction to Energy= 0.140414 Thermal correction to Enthalpy= 0.141358 Thermal correction to Gibbs Free Energy= 0.106964 Sum of electronic and zero-point Energies= 0.133544 Sum of electronic and thermal Energies= 0.138633 Sum of electronic and thermal Enthalpies= 0.139577 Sum of electronic and thermal Free Energies= 0.105183 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.111 20.065 72.388 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.177 Vibrational 86.333 14.103 7.082 Vibration 1 0.625 1.879 2.434 Vibration 2 0.740 1.540 1.093 Vibration 3 0.810 1.357 0.791 Vibration 4 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.631271D-49 -49.199784 -113.286690 Total V=0 0.110884D+14 13.044867 30.036916 Vib (Bot) 0.184075D-61 -61.735005 -142.150102 Vib (Bot) 1 0.118448D+01 0.073529 0.169307 Vib (Bot) 2 0.497205D+00 -0.303465 -0.698754 Vib (Bot) 3 0.379135D+00 -0.421206 -0.969862 Vib (Bot) 4 0.321449D+00 -0.492887 -1.134915 Vib (V=0) 0.323330D+01 0.509646 1.173504 Vib (V=0) 1 0.178569D+01 0.251806 0.579805 Vib (V=0) 2 0.120513D+01 0.081035 0.186590 Vib (V=0) 3 0.112749D+01 0.052113 0.119994 Vib (V=0) 4 0.109442D+01 0.039182 0.090220 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117334D+06 5.069423 11.672778 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094095 -0.000017440 -0.000001500 2 6 0.000061839 -0.000050745 0.000009544 3 6 -0.000060961 -0.000051165 0.000009825 4 6 -0.000095901 -0.000017783 -0.000001530 5 6 -0.000024809 0.000037769 0.000010554 6 6 0.000025759 0.000037100 0.000010281 7 1 0.000004994 0.000018055 0.000015486 8 1 -0.000051090 -0.000000954 -0.000024181 9 1 -0.000017113 0.000024800 -0.000000208 10 1 -0.000004921 0.000018093 0.000015320 11 1 0.000051698 -0.000000782 -0.000024442 12 1 0.000016953 0.000024875 -0.000000259 13 1 -0.000003720 -0.000001306 -0.000015966 14 1 0.000004111 -0.000009667 0.000006464 15 1 -0.000004364 -0.000009479 0.000006391 16 1 0.000003429 -0.000001370 -0.000015779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095901 RMS 0.000031020 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068164 RMS 0.000016194 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00009 0.00257 0.00759 0.01584 0.01699 Eigenvalues --- 0.02802 0.03003 0.03091 0.03261 0.03348 Eigenvalues --- 0.03451 0.03783 0.04395 0.06535 0.06653 Eigenvalues --- 0.07174 0.07498 0.07620 0.08535 0.09236 Eigenvalues --- 0.10095 0.10405 0.10470 0.14232 0.15534 Eigenvalues --- 0.16529 0.24311 0.24744 0.25319 0.25329 Eigenvalues --- 0.25404 0.25425 0.26118 0.27132 0.27487 Eigenvalues --- 0.27925 0.33252 0.34589 0.35932 0.37468 Eigenvalues --- 0.43486 0.71418 Eigenvalue 1 is -9.46D-05 should be greater than 0.000000 Eigenvector: D42 D43 D39 D41 D36 1 -0.24197 -0.23750 -0.23750 -0.23504 -0.23504 D40 D38 D37 D35 D31 1 -0.23303 -0.23057 -0.23057 -0.22811 0.16982 Angle between quadratic step and forces= 60.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011666 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R2 2.91024 -0.00003 0.00000 -0.00013 -0.00013 2.91010 R3 2.09926 0.00002 0.00000 0.00006 0.00006 2.09931 R4 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R5 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 R6 2.04905 0.00003 0.00000 0.00011 0.00011 2.04916 R7 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R8 2.04905 0.00003 0.00000 0.00012 0.00012 2.04916 R9 2.91024 -0.00003 0.00000 -0.00013 -0.00013 2.91011 R10 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 R11 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R12 2.91161 -0.00005 0.00000 -0.00011 -0.00011 2.91150 R13 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R14 2.09309 0.00002 0.00000 0.00007 0.00007 2.09317 R15 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R16 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 A1 1.95125 0.00001 0.00000 0.00004 0.00004 1.95129 A2 1.89650 -0.00001 0.00000 -0.00015 -0.00015 1.89635 A3 1.93876 0.00000 0.00000 -0.00004 -0.00004 1.93872 A4 1.91130 0.00001 0.00000 0.00020 0.00020 1.91150 A5 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91277 A6 1.85024 0.00000 0.00000 0.00005 0.00005 1.85029 A7 2.09102 0.00000 0.00000 -0.00005 -0.00005 2.09097 A8 2.04006 0.00000 0.00000 0.00000 0.00000 2.04007 A9 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A10 2.09103 0.00000 0.00000 -0.00004 -0.00004 2.09099 A11 2.15210 0.00000 0.00000 0.00004 0.00004 2.15213 A12 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 A13 1.95127 0.00001 0.00000 0.00007 0.00007 1.95134 A14 1.89649 -0.00001 0.00000 -0.00016 -0.00016 1.89633 A15 1.93876 0.00000 0.00000 -0.00004 -0.00004 1.93871 A16 1.91129 0.00001 0.00000 0.00019 0.00019 1.91149 A17 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91276 A18 1.85024 0.00000 0.00000 0.00004 0.00004 1.85028 A19 2.00240 -0.00001 0.00000 -0.00002 -0.00002 2.00238 A20 1.90170 0.00001 0.00000 0.00006 0.00006 1.90177 A21 1.89400 0.00000 0.00000 0.00001 0.00001 1.89400 A22 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A23 1.89688 0.00000 0.00000 0.00001 0.00001 1.89689 A24 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A25 2.00239 -0.00001 0.00000 -0.00003 -0.00003 2.00236 A26 1.89400 0.00000 0.00000 0.00000 0.00000 1.89400 A27 1.90171 0.00001 0.00000 0.00007 0.00007 1.90178 A28 1.89689 0.00001 0.00000 0.00002 0.00002 1.89690 A29 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A30 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 D1 -0.72524 -0.00001 0.00000 -0.00005 -0.00005 -0.72529 D2 2.41996 0.00000 0.00000 0.00022 0.00022 2.42018 D3 1.38622 0.00000 0.00000 0.00012 0.00012 1.38634 D4 -1.75175 0.00001 0.00000 0.00039 0.00039 -1.75137 D5 -2.86810 0.00000 0.00000 0.00007 0.00007 -2.86803 D6 0.27711 0.00000 0.00000 0.00033 0.00033 0.27744 D7 0.68637 0.00001 0.00000 0.00012 0.00012 0.68649 D8 -1.43855 0.00000 0.00000 0.00012 0.00012 -1.43843 D9 2.83906 0.00000 0.00000 0.00009 0.00009 2.83915 D10 -1.41649 0.00001 0.00000 0.00016 0.00016 -1.41633 D11 2.74178 0.00001 0.00000 0.00016 0.00016 2.74194 D12 0.73621 0.00000 0.00000 0.00012 0.00012 0.73633 D13 2.84389 0.00000 0.00000 0.00004 0.00004 2.84393 D14 0.71897 0.00000 0.00000 0.00004 0.00004 0.71901 D15 -1.28660 -0.00001 0.00000 0.00000 0.00000 -1.28659 D16 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D17 -3.13773 0.00001 0.00000 0.00028 0.00028 -3.13745 D18 3.13772 -0.00001 0.00000 -0.00030 -0.00030 3.13742 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.72521 0.00001 0.00000 0.00002 0.00002 0.72523 D21 -1.38626 0.00000 0.00000 -0.00016 -0.00016 -1.38641 D22 2.86808 0.00000 0.00000 -0.00009 -0.00009 2.86799 D23 -2.42001 0.00000 0.00000 -0.00026 -0.00026 -2.42027 D24 1.75171 -0.00001 0.00000 -0.00044 -0.00044 1.75127 D25 -0.27715 0.00000 0.00000 -0.00037 -0.00037 -0.27751 D26 -0.68619 -0.00001 0.00000 0.00005 0.00005 -0.68615 D27 -2.83889 0.00000 0.00000 0.00008 0.00008 -2.83880 D28 1.43873 0.00000 0.00000 0.00005 0.00005 1.43878 D29 1.41666 -0.00001 0.00000 0.00001 0.00001 1.41667 D30 -0.73604 0.00000 0.00000 0.00005 0.00005 -0.73598 D31 -2.74160 -0.00001 0.00000 0.00002 0.00002 -2.74158 D32 -2.84373 0.00000 0.00000 0.00012 0.00012 -2.84361 D33 1.28676 0.00001 0.00000 0.00016 0.00016 1.28692 D34 -0.71880 0.00000 0.00000 0.00013 0.00013 -0.71868 D35 -0.00012 0.00000 0.00000 -0.00012 -0.00012 -0.00024 D36 2.12323 0.00000 0.00000 -0.00012 -0.00012 2.12310 D37 -2.14639 0.00000 0.00000 -0.00014 -0.00014 -2.14654 D38 2.14615 0.00000 0.00000 -0.00009 -0.00009 2.14606 D39 -2.01369 0.00000 0.00000 -0.00010 -0.00010 -2.01379 D40 -0.00012 0.00000 0.00000 -0.00012 -0.00012 -0.00024 D41 -2.12347 0.00000 0.00000 -0.00012 -0.00012 -2.12359 D42 -0.00013 0.00000 0.00000 -0.00013 -0.00013 -0.00025 D43 2.01344 0.00000 0.00000 -0.00015 -0.00015 2.01329 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000434 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-4.853019D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 -DE/DX = 0.0 ! ! R2 R(1,6) 1.54 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1109 -DE/DX = 0.0 ! ! R4 R(1,8) 1.106 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3377 -DE/DX = -0.0001 ! ! R6 R(2,9) 1.0843 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5003 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0843 -DE/DX = 0.0 ! ! R9 R(4,5) 1.54 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1109 -DE/DX = 0.0 ! ! R11 R(4,11) 1.106 -DE/DX = 0.0001 ! ! R12 R(5,6) 1.5408 -DE/DX = -0.0001 ! ! R13 R(5,15) 1.1057 -DE/DX = 0.0 ! ! R14 R(5,16) 1.1076 -DE/DX = 0.0 ! ! R15 R(6,13) 1.1076 -DE/DX = 0.0 ! ! R16 R(6,14) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.7981 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.6616 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.0826 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.5095 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.5989 -DE/DX = 0.0 ! ! A6 A(7,1,8) 106.0109 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.8066 -DE/DX = 0.0 ! ! A8 A(1,2,9) 116.887 -DE/DX = 0.0 ! ! A9 A(3,2,9) 123.306 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.8071 -DE/DX = 0.0 ! ! A11 A(2,3,12) 123.306 -DE/DX = 0.0 ! ! A12 A(4,3,12) 116.8866 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.7995 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.661 -DE/DX = 0.0 ! ! A15 A(3,4,11) 111.0825 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.5091 -DE/DX = 0.0 ! ! A17 A(5,4,11) 109.5986 -DE/DX = 0.0 ! ! A18 A(10,4,11) 106.0109 -DE/DX = 0.0 ! ! A19 A(4,5,6) 114.7292 -DE/DX = 0.0 ! ! A20 A(4,5,15) 108.9597 -DE/DX = 0.0 ! ! A21 A(4,5,16) 108.518 -DE/DX = 0.0 ! ! A22 A(6,5,15) 109.6461 -DE/DX = 0.0 ! ! A23 A(6,5,16) 108.6835 -DE/DX = 0.0 ! ! A24 A(15,5,16) 105.9342 -DE/DX = 0.0 ! ! A25 A(1,6,5) 114.7286 -DE/DX = 0.0 ! ! A26 A(1,6,13) 108.518 -DE/DX = 0.0 ! ! A27 A(1,6,14) 108.9601 -DE/DX = 0.0 ! ! A28 A(5,6,13) 108.6835 -DE/DX = 0.0 ! ! A29 A(5,6,14) 109.6461 -DE/DX = 0.0 ! ! A30 A(13,6,14) 105.9344 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -41.5534 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 138.6538 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 79.4247 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -100.3681 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -164.3299 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 15.8772 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 39.3259 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -82.4231 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 162.6662 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -81.1588 -DE/DX = 0.0 ! ! D11 D(7,1,6,13) 157.0923 -DE/DX = 0.0 ! ! D12 D(7,1,6,14) 42.1815 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 162.9431 -DE/DX = 0.0 ! ! D14 D(8,1,6,13) 41.1942 -DE/DX = 0.0 ! ! D15 D(8,1,6,14) -73.7166 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0009 -DE/DX = 0.0 ! ! D17 D(1,2,3,12) -179.7789 -DE/DX = 0.0 ! ! D18 D(9,2,3,4) 179.778 -DE/DX = 0.0 ! ! D19 D(9,2,3,12) 0.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 41.5516 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -79.4266 -DE/DX = 0.0 ! ! D22 D(2,3,4,11) 164.3286 -DE/DX = 0.0 ! ! D23 D(12,3,4,5) -138.6565 -DE/DX = 0.0 ! ! D24 D(12,3,4,10) 100.3654 -DE/DX = 0.0 ! ! D25 D(12,3,4,11) -15.8794 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -39.3159 -DE/DX = 0.0 ! ! D27 D(3,4,5,15) -162.6562 -DE/DX = 0.0 ! ! D28 D(3,4,5,16) 82.4334 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) 81.1687 -DE/DX = 0.0 ! ! D30 D(10,4,5,15) -42.1717 -DE/DX = 0.0 ! ! D31 D(10,4,5,16) -157.082 -DE/DX = 0.0 ! ! D32 D(11,4,5,6) -162.9337 -DE/DX = 0.0 ! ! D33 D(11,4,5,15) 73.7259 -DE/DX = 0.0 ! ! D34 D(11,4,5,16) -41.1844 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -0.0069 -DE/DX = 0.0 ! ! D36 D(4,5,6,13) 121.6519 -DE/DX = 0.0 ! ! D37 D(4,5,6,14) -122.9794 -DE/DX = 0.0 ! ! D38 D(15,5,6,1) 122.9655 -DE/DX = 0.0 ! ! D39 D(15,5,6,13) -115.3758 -DE/DX = 0.0 ! ! D40 D(15,5,6,14) -0.007 -DE/DX = 0.0 ! ! D41 D(16,5,6,1) -121.666 -DE/DX = 0.0 ! ! D42 D(16,5,6,13) -0.0072 -DE/DX = 0.0 ! ! D43 D(16,5,6,14) 115.3615 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C6H10|YZ20215|25-Feb-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,-1.41462,0.094283,0.318264|C,-0.669001,1.30126 8,-0.169854|C,0.668655,1.301437,-0.169878|C,1.414607,0.094653,0.318231 |C,0.770533,-1.214199,-0.175508|C,-0.770227,-1.21437,-0.175576|H,-1.42 3686,0.10724,1.42903|H,-2.474515,0.127484,0.004148|H,-1.264519,2.14260 3,-0.506364|H,1.423735,0.107658,1.428997|H,2.474474,0.128115,0.004053| H,1.263948,2.142923,-0.50641|H,-1.124974,-1.414327,-1.205618|H,-1.1419 23,-2.053119,0.441688|H,1.142362,-2.05279,0.441892|H,1.125414,-1.41420 7,-1.205494||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=3.4 72e-010|RMSF=3.102e-005|ZeroPoint=0.1353241|Thermal=0.1404135|Dipole=0 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YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 25 16:48:52 2018.