Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7476. 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 14-Dec-2017 ****************************************** %chk=H:\Y3\TS\Exercise 1\Products\cyclohexene_IRC_PM6.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 0.09436 0.31826 H 1.4237 0.10733 1.42902 H 2.47451 0.12762 0.00413 C 0.66893 1.30131 -0.16986 H 1.26439 2.14267 -0.50637 C -0.66873 1.3014 -0.16987 H -1.26407 2.14285 -0.5064 C -1.41461 0.09457 0.31824 H -1.42373 0.10757 1.429 H -2.47448 0.12798 0.00407 C 0.77029 -1.21433 -0.17556 H 1.12507 -1.4143 -1.20559 H 1.14202 -2.05305 0.44173 C -0.77047 -1.21424 -0.17552 H -1.14226 -2.05286 0.44185 H -1.12532 -1.41424 -1.20552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 estimate D2E/DX2 ! ! R2 R(1,3) 1.106 estimate D2E/DX2 ! ! R3 R(1,4) 1.5003 estimate D2E/DX2 ! ! R4 R(1,11) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.0843 estimate D2E/DX2 ! ! R6 R(4,6) 1.3377 estimate D2E/DX2 ! ! R7 R(6,7) 1.0843 estimate D2E/DX2 ! ! R8 R(6,8) 1.5003 estimate D2E/DX2 ! ! R9 R(8,9) 1.1109 estimate D2E/DX2 ! ! R10 R(8,10) 1.106 estimate D2E/DX2 ! ! R11 R(8,14) 1.54 estimate D2E/DX2 ! ! R12 R(11,12) 1.1076 estimate D2E/DX2 ! ! R13 R(11,13) 1.1057 estimate D2E/DX2 ! ! R14 R(11,14) 1.5408 estimate D2E/DX2 ! ! R15 R(14,15) 1.1057 estimate D2E/DX2 ! ! R16 R(14,16) 1.1076 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.0109 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.6614 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.5094 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.0827 estimate D2E/DX2 ! ! A5 A(3,1,11) 109.5988 estimate D2E/DX2 ! ! A6 A(4,1,11) 111.7983 estimate D2E/DX2 ! ! A7 A(1,4,5) 116.8869 estimate D2E/DX2 ! ! A8 A(1,4,6) 119.8068 estimate D2E/DX2 ! ! A9 A(5,4,6) 123.306 estimate D2E/DX2 ! ! A10 A(4,6,7) 123.306 estimate D2E/DX2 ! ! A11 A(4,6,8) 119.8069 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.8867 estimate D2E/DX2 ! ! A13 A(6,8,9) 108.6611 estimate D2E/DX2 ! ! A14 A(6,8,10) 111.0825 estimate D2E/DX2 ! ! A15 A(6,8,14) 111.7992 estimate D2E/DX2 ! ! A16 A(9,8,10) 106.0109 estimate D2E/DX2 ! ! A17 A(9,8,14) 109.5092 estimate D2E/DX2 ! ! A18 A(10,8,14) 109.5987 estimate D2E/DX2 ! ! A19 A(1,11,12) 108.518 estimate D2E/DX2 ! ! A20 A(1,11,13) 108.96 estimate D2E/DX2 ! ! A21 A(1,11,14) 114.7288 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.9343 estimate D2E/DX2 ! ! A23 A(12,11,14) 108.6836 estimate D2E/DX2 ! ! A24 A(13,11,14) 109.6461 estimate D2E/DX2 ! ! A25 A(8,14,11) 114.729 estimate D2E/DX2 ! ! A26 A(8,14,15) 108.9597 estimate D2E/DX2 ! ! A27 A(8,14,16) 108.518 estimate D2E/DX2 ! ! A28 A(11,14,15) 109.6461 estimate D2E/DX2 ! ! A29 A(11,14,16) 108.6834 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9343 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 100.3676 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -79.4251 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -15.8777 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 164.3297 estimate D2E/DX2 ! ! D5 D(11,1,4,5) -138.6543 estimate D2E/DX2 ! ! D6 D(11,1,4,6) 41.553 estimate D2E/DX2 ! ! D7 D(2,1,11,12) -157.0901 estimate D2E/DX2 ! ! D8 D(2,1,11,13) -42.1796 estimate D2E/DX2 ! ! D9 D(2,1,11,14) 81.1608 estimate D2E/DX2 ! ! D10 D(3,1,11,12) -41.1921 estimate D2E/DX2 ! ! D11 D(3,1,11,13) 73.7184 estimate D2E/DX2 ! ! D12 D(3,1,11,14) -162.9412 estimate D2E/DX2 ! ! D13 D(4,1,11,12) 82.4253 estimate D2E/DX2 ! ! D14 D(4,1,11,13) -162.6641 estimate D2E/DX2 ! ! D15 D(4,1,11,14) -39.3238 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 179.7788 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 0.0005 estimate D2E/DX2 ! ! D18 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(5,4,6,8) -179.7782 estimate D2E/DX2 ! ! D20 D(4,6,8,9) 79.4263 estimate D2E/DX2 ! ! D21 D(4,6,8,10) -164.3289 estimate D2E/DX2 ! ! D22 D(4,6,8,14) -41.5519 estimate D2E/DX2 ! ! D23 D(7,6,8,9) -100.3659 estimate D2E/DX2 ! ! D24 D(7,6,8,10) 15.8789 estimate D2E/DX2 ! ! D25 D(7,6,8,14) 138.6559 estimate D2E/DX2 ! ! D26 D(6,8,14,11) 39.318 estimate D2E/DX2 ! ! D27 D(6,8,14,15) 162.6582 estimate D2E/DX2 ! ! D28 D(6,8,14,16) -82.4312 estimate D2E/DX2 ! ! D29 D(9,8,14,11) -81.1666 estimate D2E/DX2 ! ! D30 D(9,8,14,15) 42.1736 estimate D2E/DX2 ! ! D31 D(9,8,14,16) 157.0841 estimate D2E/DX2 ! ! D32 D(10,8,14,11) 162.9356 estimate D2E/DX2 ! ! D33 D(10,8,14,15) -73.7241 estimate D2E/DX2 ! ! D34 D(10,8,14,16) 41.1864 estimate D2E/DX2 ! ! D35 D(1,11,14,8) 0.004 estimate D2E/DX2 ! ! D36 D(1,11,14,15) -122.9683 estimate D2E/DX2 ! ! D37 D(1,11,14,16) 121.6631 estimate D2E/DX2 ! ! D38 D(12,11,14,8) -121.6549 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 115.3728 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 0.0042 estimate D2E/DX2 ! ! D41 D(13,11,14,8) 122.9765 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 0.0042 estimate D2E/DX2 ! ! D43 D(13,11,14,16) -115.3644 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 1.414618 0.094364 0.318257 2 1 0 1.423696 0.107331 1.429023 3 1 0 2.474506 0.127621 0.004129 4 6 0 0.668925 1.301305 -0.169859 5 1 0 1.264394 2.142673 -0.506374 6 6 0 -0.668731 1.301400 -0.169873 7 1 0 -1.264073 2.142853 -0.506401 8 6 0 -1.414610 0.094571 0.318238 9 1 0 -1.423726 0.107567 1.429003 10 1 0 -2.474483 0.127976 0.004072 11 6 0 0.770294 -1.214332 -0.175562 12 1 0 1.125070 -1.414299 -1.205592 13 1 0 1.142021 -2.053048 0.441730 14 6 0 -0.770466 -1.214237 -0.175522 15 1 0 -1.142264 -2.052862 0.441851 16 1 0 -1.125318 -1.414236 -1.205519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110879 0.000000 3 H 1.105959 1.770575 0.000000 4 C 1.500341 2.133466 2.160539 0.000000 5 H 2.213177 2.813140 2.405290 1.084309 0.000000 6 C 2.456736 2.891456 3.359758 1.337656 2.134935 7 H 3.471564 3.887585 4.277707 2.134934 2.528467 8 C 2.829228 3.047948 3.901920 2.456738 3.471566 9 H 3.047971 2.847422 4.150528 2.891463 3.887587 10 H 3.901916 4.150507 4.948989 3.359757 4.277705 11 C 1.540031 2.179087 2.176572 2.517685 3.409260 12 H 2.163797 3.057079 2.379479 2.941992 3.627722 13 H 2.168164 2.391929 2.592745 3.442317 4.303249 14 C 2.594387 3.022491 3.516063 2.898246 3.939412 15 H 3.341183 3.496440 4.245837 3.860703 4.928859 16 H 3.324010 3.969062 4.098695 3.415562 4.341789 6 7 8 9 10 6 C 0.000000 7 H 1.084309 0.000000 8 C 1.500341 2.213176 0.000000 9 H 2.133462 2.813124 1.110878 0.000000 10 H 2.160537 2.405287 1.105960 1.770575 0.000000 11 C 2.898229 3.939390 2.594392 3.022544 3.516054 12 H 3.415473 4.341682 3.323962 3.969071 4.098619 13 H 3.860726 4.928877 3.341239 3.496573 4.245882 14 C 2.517700 3.409279 1.540032 2.179086 2.176572 15 H 3.442312 4.303260 2.168161 2.391891 2.592781 16 H 2.942059 3.627796 2.163798 3.057064 2.379448 11 12 13 14 15 11 C 0.000000 12 H 1.107617 0.000000 13 H 1.105746 1.766906 0.000000 14 C 1.540760 2.166593 2.177662 0.000000 15 H 2.177661 2.874480 2.284285 1.105746 0.000000 16 H 2.166591 2.250388 2.874428 1.107616 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 1.414618 0.094357 0.318257 2 1 0 1.423696 0.107324 1.429023 3 1 0 2.474507 0.127608 0.004129 4 6 0 0.668932 1.301302 -0.169859 5 1 0 1.264405 2.142666 -0.506374 6 6 0 -0.668724 1.301403 -0.169873 7 1 0 -1.264062 2.142859 -0.506401 8 6 0 -1.414610 0.094578 0.318238 9 1 0 -1.423726 0.107574 1.429003 10 1 0 -2.474482 0.127989 0.004072 11 6 0 0.770288 -1.214336 -0.175562 12 1 0 1.125063 -1.414305 -1.205592 13 1 0 1.142010 -2.053054 0.441730 14 6 0 -0.770472 -1.214233 -0.175522 15 1 0 -1.142275 -2.052856 0.441851 16 1 0 -1.125325 -1.414230 -1.205519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088521 4.6008556 2.5802366 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.673241400294 0.178308229019 0.601418734198 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.690396460676 0.202812219190 2.700462271919 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 4.676139776363 0.241144507301 0.007802843527 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 1.264097629950 2.459103454950 -0.320986826882 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.389379171685 4.049052740567 -0.956908016490 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.263705869100 2.459296033461 -0.321013283048 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 16 - 16 -2.388730992534 4.049417567230 -0.956959039095 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 C8 Shell 8 SP 6 bf 17 - 20 -2.673224685106 0.178727013492 0.601382829401 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 H9 Shell 9 S 6 bf 21 - 21 -2.690451301702 0.203285983280 2.700424477396 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.676094064712 0.241863658533 0.007695129137 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 1.455632727564 -2.294762514027 -0.331763935018 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 2.126060254547 -2.672648841987 -2.278238543674 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.158086768509 -3.879709685055 0.834748889004 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -1.455981707975 -2.294567953372 -0.331688345972 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.158586289077 -3.879335903070 0.834977545866 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 -2.126556757514 -2.672507827126 -2.278100593666 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 146.4656743574 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) = -0.178023325853E-02 A.U. after 12 cycles NFock= 11 Conv=0.19D-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 0.36646 -0.07362 2 1PX -0.09267 -0.02195 -0.02416 0.11416 -0.00739 3 1PY -0.00581 0.00879 0.18618 0.01411 -0.27943 4 1PZ -0.03727 0.02468 -0.00129 0.08373 -0.01300 5 2 H 1S 0.14654 -0.19401 0.00659 0.21340 -0.04099 6 3 H 1S 0.12784 -0.22542 -0.00168 0.21368 -0.04001 7 4 C 1S 0.35188 -0.19882 0.43323 -0.20258 -0.28111 8 1PX -0.07195 -0.15573 -0.13512 0.20381 -0.20604 9 1PY -0.09512 0.07843 0.05042 -0.16646 -0.01368 10 1PZ 0.02966 -0.02936 0.00071 0.09573 -0.01262 11 5 H 1S 0.10934 -0.10023 0.18333 -0.11820 -0.20148 12 6 C 1S 0.35188 0.19877 0.43325 -0.20259 0.28110 13 1PX 0.07193 -0.15576 0.13511 -0.20384 -0.20604 14 1PY -0.09513 -0.07841 0.05039 -0.16643 0.01371 15 1PZ 0.02966 0.02936 0.00071 0.09573 0.01262 16 7 H 1S 0.10934 0.10020 0.18335 -0.11820 0.20147 17 8 C 1S 0.35646 0.46430 0.01537 0.36646 0.07363 18 1PX 0.09267 -0.02195 0.02419 -0.11416 -0.00735 19 1PY -0.00582 -0.00881 0.18617 0.01412 0.27943 20 1PZ -0.03727 -0.02467 -0.00129 0.08373 0.01299 21 9 H 1S 0.14654 0.19401 0.00661 0.21340 0.04099 22 10 H 1S 0.12784 0.22542 -0.00166 0.21368 0.04001 23 11 C 1S 0.35636 -0.24374 -0.38382 -0.19728 0.34951 24 1PX -0.04847 -0.14710 0.07130 0.14550 0.18697 25 1PY 0.07674 -0.07744 0.06882 0.15983 -0.06299 26 1PZ 0.02014 -0.02737 0.00587 0.09191 -0.00555 27 12 H 1S 0.14210 -0.11447 -0.17206 -0.12809 0.20122 28 13 H 1S 0.13565 -0.11427 -0.18867 -0.10174 0.22130 29 14 C 1S 0.35636 0.24379 -0.38379 -0.19727 -0.34951 30 1PX 0.04848 -0.14708 -0.07131 -0.14548 0.18698 31 1PY 0.07674 0.07746 0.06883 0.15985 0.06296 32 1PZ 0.02013 0.02737 0.00588 0.09191 0.00553 33 15 H 1S 0.13565 0.11430 -0.18866 -0.10174 -0.22130 34 16 H 1S 0.14209 0.11449 -0.17205 -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 0.02342 -0.01947 -0.01641 -0.03688 2 1PX -0.12823 0.33689 0.01080 -0.03940 -0.25710 3 1PY 0.06619 0.00959 -0.06072 0.39729 0.00595 4 1PZ -0.22487 -0.06065 0.30973 0.14631 0.37337 5 2 H 1S -0.24224 -0.02475 0.20189 0.10221 0.25022 6 3 H 1S -0.13700 0.23884 -0.06266 -0.05720 -0.28494 7 4 C 1S 0.26386 0.02195 0.01149 0.01730 0.08312 8 1PX 0.17549 0.23106 -0.07570 0.28006 0.03431 9 1PY 0.11919 0.29523 0.19255 -0.08331 0.07501 10 1PZ -0.07907 -0.13941 0.07341 0.21881 0.04503 11 5 H 1S 0.27120 0.27291 0.06110 0.02867 0.09394 12 6 C 1S -0.26386 0.02197 0.01146 0.01729 -0.08312 13 1PX 0.17544 -0.23103 0.07575 -0.28007 0.03438 14 1PY -0.11922 0.29527 0.19252 -0.08328 -0.07500 15 1PZ 0.07905 -0.13942 0.07342 0.21880 -0.04504 16 7 H 1S -0.27118 0.27294 0.06107 0.02866 -0.09396 17 8 C 1S 0.21255 0.02339 -0.01944 -0.01641 0.03688 18 1PX -0.12828 -0.33687 -0.01083 0.03944 -0.25712 19 1PY -0.06616 0.00965 -0.06071 0.39728 -0.00597 20 1PZ 0.22482 -0.06068 0.30978 0.14626 -0.37335 21 9 H 1S 0.24222 -0.02478 0.20193 0.10219 -0.25021 22 10 H 1S 0.13703 0.23883 -0.06265 -0.05718 0.28495 23 11 C 1S 0.18457 -0.00172 0.00427 -0.00725 0.05838 24 1PX 0.07746 0.16893 -0.01287 -0.28529 0.00064 25 1PY -0.10951 -0.16955 -0.20871 -0.24021 -0.13720 26 1PZ -0.11185 -0.10106 0.38362 -0.16278 0.22344 27 12 H 1S 0.18238 0.12093 -0.21740 0.07188 -0.10557 28 13 H 1S 0.11731 0.08625 0.25483 -0.00690 0.20354 29 14 C 1S -0.18457 -0.00170 0.00424 -0.00726 -0.05839 30 1PX 0.07745 -0.16897 0.01287 0.28525 0.00061 31 1PY 0.10951 -0.16954 -0.20869 -0.24024 0.13719 32 1PZ 0.11177 -0.10107 0.38365 -0.16280 -0.22344 33 15 H 1S -0.11733 0.08625 0.25482 -0.00693 -0.20354 34 16 H 1S -0.18233 0.12096 -0.21742 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 0.00589 0.02358 -0.00278 2 1PX -0.13172 0.43202 -0.00084 -0.02629 -0.32956 3 1PY -0.06225 -0.00547 -0.17508 -0.34462 -0.03023 4 1PZ -0.11133 0.13579 0.31436 -0.17282 0.03549 5 2 H 1S -0.07748 0.05465 0.24649 -0.13166 0.02973 6 3 H 1S -0.06475 0.24174 -0.06887 0.02363 -0.27713 7 4 C 1S -0.02869 -0.03643 -0.06265 0.01257 0.01289 8 1PX 0.34776 0.00351 -0.09856 0.00102 0.26340 9 1PY 0.10836 0.27833 0.28673 0.15491 0.01534 10 1PZ -0.15629 -0.08457 0.05330 -0.12728 0.08850 11 5 H 1S 0.23085 0.17450 0.07920 0.14811 0.12160 12 6 C 1S -0.02870 0.03643 -0.06265 -0.01258 0.01288 13 1PX -0.34774 0.00348 0.09860 0.00109 -0.26340 14 1PY 0.10841 -0.27830 0.28676 -0.15491 0.01532 15 1PZ -0.15630 0.08457 0.05329 0.12725 0.08854 16 7 H 1S 0.23084 -0.17449 0.07923 -0.14815 0.12155 17 8 C 1S 0.01329 0.09728 0.00588 -0.02358 -0.00279 18 1PX 0.13167 0.43203 0.00078 -0.02636 0.32955 19 1PY -0.06227 0.00537 -0.17509 0.34462 -0.03016 20 1PZ -0.11136 -0.13576 0.31439 0.17280 0.03554 21 9 H 1S -0.07751 -0.05464 0.24650 0.13166 0.02976 22 10 H 1S -0.06471 -0.24174 -0.06886 -0.02354 -0.27713 23 11 C 1S 0.07632 -0.04094 0.02847 0.00110 -0.01845 24 1PX -0.29983 0.00481 -0.10522 0.02823 0.44148 25 1PY 0.24702 -0.27680 0.20712 0.24333 0.03267 26 1PZ 0.19557 0.04922 -0.25165 0.34974 -0.02804 27 12 H 1S -0.20168 -0.01625 0.14497 -0.29553 0.12435 28 13 H 1S -0.09556 0.16303 -0.24677 0.01674 0.08098 29 14 C 1S 0.07631 0.04095 0.02846 -0.00109 -0.01845 30 1PX 0.29987 0.00487 0.10523 0.02835 -0.44147 31 1PY 0.24699 0.27683 0.20708 -0.24334 0.03266 32 1PZ 0.19554 -0.04924 -0.25163 -0.34973 -0.02816 33 15 H 1S -0.09556 -0.16306 -0.24675 -0.01680 0.08096 34 16 H 1S -0.20169 0.01625 0.14494 0.29550 0.12446 16 17 18 19 20 O O V V V Eigenvalues -- -0.39562 -0.34798 0.05455 0.14760 0.15683 1 1 C 1S -0.01460 -0.00831 -0.01452 -0.06337 -0.08408 2 1PX -0.01003 0.04316 0.01589 0.05873 0.19135 3 1PY -0.24045 -0.04444 0.01454 0.47983 0.04923 4 1PZ 0.20880 -0.18216 -0.00403 0.04524 0.08193 5 2 H 1S 0.16774 -0.18435 -0.11202 -0.00162 -0.01458 6 3 H 1S -0.07313 0.08338 0.03463 -0.01505 -0.15981 7 4 C 1S -0.01651 0.00419 0.00475 -0.08014 0.05218 8 1PX -0.02386 -0.01123 0.00158 -0.07911 0.13541 9 1PY 0.25937 0.22783 0.25099 0.19629 -0.09413 10 1PZ -0.08384 0.59320 0.64115 -0.10658 -0.01804 11 5 H 1S 0.18530 -0.01127 -0.00541 -0.13016 -0.07465 12 6 C 1S 0.01651 0.00419 -0.00475 -0.08014 -0.05219 13 1PX -0.02389 0.01126 0.00155 0.07914 0.13543 14 1PY -0.25937 0.22783 -0.25100 0.19628 0.09413 15 1PZ 0.08384 0.59320 -0.64115 -0.10658 0.01804 16 7 H 1S -0.18530 -0.01127 0.00542 -0.13016 0.07465 17 8 C 1S 0.01460 -0.00831 0.01452 -0.06337 0.08410 18 1PX -0.00999 -0.04317 0.01589 -0.05865 0.19137 19 1PY 0.24045 -0.04444 -0.01454 0.47983 -0.04928 20 1PZ -0.20880 -0.18216 0.00403 0.04522 -0.08195 21 9 H 1S -0.16773 -0.18435 0.11202 -0.00162 0.01460 22 10 H 1S 0.07314 0.08339 -0.03463 -0.01504 0.15981 23 11 C 1S 0.00984 0.05004 0.03815 0.11920 -0.14091 24 1PX 0.01350 0.00331 0.05052 0.10692 0.59158 25 1PY 0.24076 0.10044 0.07813 0.34717 0.08195 26 1PZ -0.27834 0.05949 0.03008 0.12198 0.02990 27 12 H 1S 0.19561 -0.04040 -0.00772 0.07913 -0.05659 28 13 H 1S -0.28518 -0.01137 -0.01892 0.11494 -0.07039 29 14 C 1S -0.00985 0.05004 -0.03814 0.11921 0.14089 30 1PX 0.01347 -0.00329 0.05051 -0.10684 0.59158 31 1PY -0.24076 0.10044 -0.07814 0.34719 -0.08206 32 1PZ 0.27834 0.05949 -0.03008 0.12197 -0.02994 33 15 H 1S 0.28519 -0.01136 0.01892 0.11493 0.07038 34 16 H 1S -0.19559 -0.04041 0.00772 0.07914 0.05659 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 -0.01600 -0.17357 0.05481 0.03043 2 1PX -0.31418 -0.02031 0.25493 -0.20016 0.20703 3 1PY 0.08672 0.48037 0.00030 0.04201 0.00587 4 1PZ -0.27829 -0.00227 0.22549 0.12360 -0.31968 5 2 H 1S 0.12122 0.01618 -0.11440 -0.18839 0.31383 6 3 H 1S 0.03526 0.02094 -0.04013 0.19859 -0.32308 7 4 C 1S -0.17018 -0.15861 0.07398 -0.05219 -0.11732 8 1PX -0.12873 -0.20206 0.29183 -0.03368 0.18293 9 1PY 0.31411 0.19916 -0.14507 0.05138 0.09994 10 1PZ -0.09556 -0.13982 -0.00372 -0.03645 0.03567 11 5 H 1S -0.08693 0.05462 -0.13785 0.00771 -0.06894 12 6 C 1S -0.17019 0.15860 -0.07399 -0.05218 0.11731 13 1PX 0.12878 -0.20208 0.29185 0.03368 0.18292 14 1PY 0.31409 -0.19910 0.14504 0.05137 -0.09998 15 1PZ -0.09558 0.13980 0.00372 -0.03646 -0.03566 16 7 H 1S -0.08693 -0.05463 0.13785 0.00770 0.06895 17 8 C 1S 0.24775 0.01602 0.17358 0.05479 -0.03044 18 1PX 0.31418 -0.02035 0.25495 0.20016 0.20703 19 1PY 0.08671 -0.48036 -0.00034 0.04200 -0.00590 20 1PZ -0.27827 0.00225 -0.22547 0.12365 0.31970 21 9 H 1S 0.12122 -0.01618 0.11439 -0.18844 -0.31383 22 10 H 1S 0.03525 -0.02094 0.04014 0.19862 0.32310 23 11 C 1S -0.09818 0.15221 0.24524 -0.02920 0.03626 24 1PX -0.05666 0.06126 -0.24280 -0.00050 -0.10910 25 1PY -0.18629 0.31367 0.23913 -0.16200 0.06184 26 1PZ -0.13519 0.10171 0.15191 0.33701 -0.16186 27 12 H 1S -0.09944 0.00929 0.09241 0.34284 -0.14569 28 13 H 1S 0.04914 0.06289 -0.02738 -0.31435 0.15305 29 14 C 1S -0.09818 -0.15222 -0.24524 -0.02918 -0.03627 30 1PX 0.05658 0.06121 -0.24284 0.00050 -0.10909 31 1PY -0.18628 -0.31370 -0.23912 -0.16196 -0.06179 32 1PZ -0.13517 -0.10170 -0.15185 0.33706 0.16182 33 15 H 1S 0.04914 -0.06289 0.02735 -0.31438 -0.15299 34 16 H 1S -0.09944 -0.00929 -0.09237 0.34287 0.14564 26 27 28 29 30 V V V V V Eigenvalues -- 0.21383 0.22908 0.23240 0.23274 0.23833 1 1 C 1S -0.05936 0.23094 -0.20971 -0.09370 0.27066 2 1PX -0.24832 0.01785 -0.00729 0.01983 0.14894 3 1PY 0.01103 0.05743 0.02105 0.02101 0.12620 4 1PZ 0.23838 -0.01997 -0.26777 -0.20207 0.03088 5 2 H 1S -0.21071 -0.13317 0.35581 0.24281 -0.18346 6 3 H 1S 0.34547 -0.18183 0.05345 -0.00966 -0.27929 7 4 C 1S -0.13045 -0.39310 -0.16147 0.20886 -0.24360 8 1PX -0.08658 0.20465 -0.12606 -0.08599 -0.22247 9 1PY -0.09331 -0.00934 -0.14999 0.15576 -0.10060 10 1PZ 0.01976 0.00650 0.08266 -0.03354 0.03355 11 5 H 1S 0.22089 0.20355 0.29563 -0.22698 0.35013 12 6 C 1S -0.13047 0.39310 -0.16116 -0.20910 -0.24359 13 1PX 0.08655 0.20465 0.12617 -0.08583 0.22245 14 1PY -0.09331 0.00932 -0.14981 -0.15596 -0.10062 15 1PZ 0.01977 -0.00650 0.08262 0.03365 0.03355 16 7 H 1S 0.22088 -0.20356 0.29533 0.22740 0.35012 17 8 C 1S -0.05936 -0.23093 -0.20986 0.09343 0.27066 18 1PX 0.24829 0.01786 0.00727 0.01984 -0.14892 19 1PY 0.01099 -0.05742 0.02107 -0.02097 0.12623 20 1PZ 0.23834 0.02001 -0.26803 0.20173 0.03087 21 9 H 1S -0.21067 0.13314 0.35614 -0.24235 -0.18346 22 10 H 1S 0.34543 0.18184 0.05345 0.00974 -0.27929 23 11 C 1S -0.08496 -0.01245 -0.12961 0.06858 0.09920 24 1PX -0.02652 -0.01264 -0.06037 0.00896 0.04591 25 1PY 0.12487 -0.17355 0.07162 -0.15211 -0.06954 26 1PZ -0.17996 0.21390 0.14199 0.31286 -0.00798 27 12 H 1S -0.08797 0.18172 0.21456 0.19465 -0.07927 28 13 H 1S 0.26099 -0.21138 0.06145 -0.31462 -0.10105 29 14 C 1S -0.08496 0.01246 -0.12953 -0.06874 0.09923 30 1PX 0.02654 -0.01263 0.06037 0.00904 -0.04592 31 1PY 0.12485 0.17353 0.07144 0.15218 -0.06956 32 1PZ -0.17997 -0.21392 0.14239 -0.31269 -0.00796 33 15 H 1S 0.26099 0.21137 0.06105 0.31470 -0.10108 34 16 H 1S -0.08796 -0.18173 0.21483 -0.19438 -0.07928 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S -0.05612 -0.21848 -0.07616 0.33556 2 1PX -0.25471 -0.09339 0.07603 0.11380 3 1PY 0.03704 0.10030 0.04182 0.02315 4 1PZ 0.04039 -0.02428 0.00441 0.12160 5 2 H 1S 0.00134 0.15658 0.05146 -0.29517 6 3 H 1S 0.24330 0.19995 -0.00378 -0.24024 7 4 C 1S -0.15730 -0.03329 -0.01343 0.18141 8 1PX 0.37830 -0.02137 -0.12910 -0.11792 9 1PY 0.23054 -0.04782 -0.17774 0.23115 10 1PZ -0.10214 0.00957 0.05942 -0.11381 11 5 H 1S -0.24738 0.06078 0.19734 -0.23397 12 6 C 1S 0.15731 -0.03323 0.01342 -0.18141 13 1PX 0.37826 0.02151 -0.12907 -0.11796 14 1PY -0.23057 -0.04791 0.17775 -0.23113 15 1PZ 0.10215 0.00961 -0.05942 0.11381 16 7 H 1S 0.24735 0.06088 -0.19733 0.23397 17 8 C 1S 0.05622 -0.21845 0.07616 -0.33555 18 1PX -0.25475 0.09330 0.07602 0.11380 19 1PY -0.03704 0.10028 -0.04183 -0.02317 20 1PZ -0.04037 -0.02430 -0.00441 -0.12159 21 9 H 1S -0.00142 0.15658 -0.05146 0.29516 22 10 H 1S -0.24339 0.19985 0.00378 0.24023 23 11 C 1S 0.10515 0.34451 0.38810 0.08179 24 1PX 0.07534 0.21055 0.03847 -0.04317 25 1PY -0.08586 -0.10840 -0.14610 -0.10584 26 1PZ -0.10471 -0.04381 -0.09332 -0.09959 27 12 H 1S -0.18612 -0.30682 -0.35075 -0.12046 28 13 H 1S -0.08576 -0.29999 -0.29651 -0.04664 29 14 C 1S -0.10527 0.34449 -0.38808 -0.08178 30 1PX 0.07544 -0.21054 0.03848 -0.04316 31 1PY 0.08589 -0.10836 0.14610 0.10585 32 1PZ 0.10472 -0.04375 0.09330 0.09959 33 15 H 1S 0.08586 -0.29998 0.29650 0.04663 34 16 H 1S 0.18623 -0.30676 0.35073 0.12045 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08169 2 1PX 0.04106 1.07143 3 1PY -0.00489 0.00386 0.98622 4 1PZ 0.02502 -0.04291 -0.00280 1.11546 5 2 H 1S 0.50142 -0.02127 0.00081 0.84195 0.85915 6 3 H 1S 0.51152 0.79753 0.02528 -0.27149 0.01888 7 4 C 1S 0.22992 -0.24854 0.37784 -0.16561 0.00336 8 1PX 0.20321 -0.11696 0.31550 -0.13474 -0.00173 9 1PY -0.35826 0.32212 -0.41265 0.24940 0.01643 10 1PZ 0.13320 -0.12540 0.23319 0.05279 0.03729 11 5 H 1S -0.01888 0.01356 -0.02381 0.01790 0.02895 12 6 C 1S -0.00181 0.01015 -0.00054 -0.00515 0.00113 13 1PX -0.00741 0.01831 -0.02201 0.00480 0.00493 14 1PY 0.00461 0.01266 0.00502 -0.02456 -0.03779 15 1PZ -0.01142 0.00677 -0.01795 -0.05535 -0.10152 16 7 H 1S 0.04484 -0.04396 0.06671 -0.02622 0.00243 17 8 C 1S -0.02937 0.02117 0.00265 0.01226 0.00348 18 1PX -0.02117 0.01070 0.00008 0.01696 0.00802 19 1PY 0.00265 -0.00009 -0.05052 -0.00203 0.00101 20 1PZ 0.01226 -0.01696 -0.00202 -0.01505 0.00666 21 9 H 1S 0.00348 -0.00802 0.00101 0.00666 0.02292 22 10 H 1S 0.01014 -0.00499 -0.00097 -0.00292 -0.00153 23 11 C 1S 0.19918 -0.20416 -0.36127 -0.14443 0.00243 24 1PX 0.15642 -0.05086 -0.26630 -0.10271 -0.00126 25 1PY 0.38534 -0.31300 -0.51646 -0.23132 0.00141 26 1PZ 0.14132 -0.11270 -0.23041 -0.01709 -0.00914 27 12 H 1S 0.00069 -0.00157 0.00514 0.00737 0.05904 28 13 H 1S -0.00896 0.00884 0.00103 0.00196 -0.01781 29 14 C 1S -0.00054 0.01077 -0.00219 -0.00862 -0.00612 30 1PX -0.00423 0.02268 0.02054 0.00405 0.00553 31 1PY -0.00698 -0.00527 0.00907 -0.00309 -0.01069 32 1PZ -0.00335 -0.00220 0.00410 -0.00143 -0.00308 33 15 H 1S 0.01894 -0.01656 -0.03114 -0.01248 0.00427 34 16 H 1S 0.01978 -0.01592 -0.03126 -0.00801 0.00222 6 7 8 9 10 6 3 H 1S 0.87131 7 4 C 1S -0.00724 1.11047 8 1PX 0.00195 0.04353 1.00389 9 1PY 0.00106 0.04577 0.03271 1.02297 10 1PZ -0.01395 -0.01435 -0.01149 -0.00459 1.01884 11 5 H 1S -0.01609 0.57468 0.43729 0.61866 -0.24776 12 6 C 1S 0.03708 0.32315 -0.50973 -0.00808 0.00512 13 1PX 0.04661 0.50973 -0.60684 0.00352 -0.00283 14 1PY 0.01251 -0.00816 -0.00340 0.24337 0.28810 15 1PZ 0.03481 0.00513 0.00284 0.28810 0.86012 16 7 H 1S 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12 6 C 1S -0.01880 1.11047 13 1PX -0.02015 -0.04352 1.00388 14 1PY 0.00331 0.04578 -0.03271 1.02298 15 1PZ -0.00429 -0.01436 0.01149 -0.00459 1.01883 16 7 H 1S -0.01336 0.57468 -0.43719 0.61873 -0.24777 17 8 C 1S 0.04484 0.22992 -0.20327 -0.35823 0.13320 18 1PX 0.04397 0.24860 -0.11707 -0.32218 0.12544 19 1PY 0.06670 0.37780 -0.31555 -0.41255 0.23316 20 1PZ -0.02622 -0.16561 0.13478 0.24938 0.05279 21 9 H 1S 0.00243 0.00336 0.00174 0.01643 0.03729 22 10 H 1S -0.01149 -0.00724 -0.00195 0.00106 -0.01395 23 11 C 1S 0.02591 -0.02028 -0.00321 0.02851 0.02947 24 1PX 0.01895 0.01353 -0.01650 -0.00881 0.03439 25 1PY 0.04537 -0.01405 -0.01082 0.02867 0.06096 26 1PZ 0.01614 -0.00570 -0.00518 0.01157 0.02084 27 12 H 1S 0.00305 0.00354 -0.00110 -0.00624 -0.00641 28 13 H 1S -0.00913 0.00628 0.00187 -0.00821 -0.01382 29 14 C 1S 0.00834 0.00013 -0.00307 0.00373 0.00259 30 1PX 0.00372 -0.00204 0.00738 -0.00883 0.00272 31 1PY 0.00451 -0.00616 0.01056 0.00683 -0.02782 32 1PZ 0.00274 0.00737 -0.00777 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0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.03164 32 1PZ 0.00000 1.12819 33 15 H 1S 0.00000 0.00000 0.87780 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 H 1S 0.85915 6 3 H 1S 0.87131 7 4 C 1S 1.11047 8 1PX 1.00389 9 1PY 1.02297 10 1PZ 1.01884 11 5 H 1S 0.86557 12 6 C 1S 1.11047 13 1PX 1.00388 14 1PY 1.02298 15 1PZ 1.01883 16 7 H 1S 0.86557 17 8 C 1S 1.08169 18 1PX 1.07142 19 1PY 0.98622 20 1PZ 1.11546 21 9 H 1S 0.85915 22 10 H 1S 0.87131 23 11 C 1S 1.08719 24 1PX 0.99636 25 1PY 1.03165 26 1PZ 1.12819 27 12 H 1S 0.87182 28 13 H 1S 0.87780 29 14 C 1S 1.08719 30 1PX 0.99637 31 1PY 1.03164 32 1PZ 1.12819 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 H 0.000000 0.859152 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871310 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156158 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156158 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865572 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254794 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859153 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871310 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243392 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871825 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877796 0.000000 0.000000 0.000000 14 C 0.000000 4.243392 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 H 0.140848 3 H 0.128690 4 C -0.156158 5 H 0.134428 6 C -0.156158 7 H 0.134428 8 C -0.254794 9 H 0.140847 10 H 0.128690 11 C -0.243392 12 H 0.128175 13 H 0.122204 14 C -0.243392 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 4 C -0.021731 6 C -0.021730 8 C 0.014743 11 C 0.006987 14 C 0.006986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656743574D+02 E-N=-2.509985810602D+02 KE=-2.116451062942D+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 -0.660292 7 O -0.616116 -0.612697 8 O -0.592618 -0.598276 9 O -0.513315 -0.470839 10 O -0.499024 -0.526552 11 O -0.495648 -0.489370 12 O -0.471690 -0.475182 13 O -0.469722 -0.482289 14 O -0.420035 -0.428991 15 O -0.416567 -0.418345 16 O -0.395617 -0.424624 17 O -0.347982 -0.370220 18 V 0.054553 -0.251926 19 V 0.147603 -0.186538 20 V 0.156825 -0.183983 21 V 0.170526 -0.193606 22 V 0.171476 -0.167400 23 V 0.186963 -0.185632 24 V 0.201820 -0.242794 25 V 0.211610 -0.222570 26 V 0.213827 -0.234879 27 V 0.229082 -0.222715 28 V 0.232403 -0.227688 29 V 0.232736 -0.215901 30 V 0.238326 -0.227060 31 V 0.240660 -0.175084 32 V 0.240770 -0.235250 33 V 0.242219 -0.233326 34 V 0.247343 -0.211121 Total kinetic energy from orbitals=-2.116451062942D+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 -0.000095539 -0.000017514 -0.000001398 2 1 -0.000004957 0.000018071 0.000015482 3 1 0.000051730 -0.000000761 -0.000024449 4 6 -0.000061332 -0.000050938 0.000009603 5 1 0.000017019 0.000024786 -0.000000185 6 6 0.000061146 -0.000051434 0.000009824 7 1 -0.000016982 0.000024729 -0.000000165 8 6 0.000095341 -0.000016930 -0.000002060 9 1 0.000004953 0.000018033 0.000015799 10 1 -0.000051471 -0.000000836 -0.000024345 11 6 -0.000025197 0.000036902 0.000010566 12 1 0.000003592 -0.000001283 -0.000015994 13 1 -0.000004355 -0.000009306 0.000006294 14 6 0.000025364 0.000037333 0.000010869 15 1 0.000004336 -0.000009418 0.000006253 16 1 -0.000003649 -0.000001434 -0.000016091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095539 RMS 0.000031077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068253 RMS 0.000016236 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 --- 0.33032 0.33032 0.33055 0.33055 0.35479 Eigenvalues --- 0.35479 0.55177 RFO step: Lambda=-9.44268811D-08 EMin= 2.82609877D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013897 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 2.09926 0.00002 0.00000 0.00005 0.00005 2.09930 R2 2.08996 0.00006 0.00000 0.00017 0.00017 2.09013 R3 2.83523 -0.00004 0.00000 -0.00011 -0.00011 2.83512 R4 2.91024 -0.00003 0.00000 -0.00011 -0.00011 2.91012 R5 2.04905 0.00003 0.00000 0.00008 0.00008 2.04913 R6 2.52780 -0.00007 0.00000 -0.00012 -0.00012 2.52768 R7 2.04905 0.00003 0.00000 0.00008 0.00008 2.04913 R8 2.83523 -0.00004 0.00000 -0.00011 -0.00011 2.83512 R9 2.09926 0.00002 0.00000 0.00005 0.00005 2.09931 R10 2.08996 0.00006 0.00000 0.00017 0.00017 2.09013 R11 2.91024 -0.00003 0.00000 -0.00011 -0.00011 2.91012 R12 2.09309 0.00002 0.00000 0.00005 0.00005 2.09314 R13 2.08956 0.00001 0.00000 0.00003 0.00003 2.08959 R14 2.91161 -0.00005 0.00000 -0.00017 -0.00017 2.91144 R15 2.08956 0.00001 0.00000 0.00003 0.00003 2.08959 R16 2.09309 0.00002 0.00000 0.00005 0.00005 2.09314 A1 1.85024 0.00000 0.00000 0.00007 0.00007 1.85031 A2 1.89650 -0.00001 0.00000 -0.00011 -0.00011 1.89639 A3 1.91130 0.00001 0.00000 0.00015 0.00015 1.91145 A4 1.93876 0.00000 0.00000 -0.00003 -0.00003 1.93873 A5 1.91286 -0.00001 0.00000 -0.00006 -0.00006 1.91280 A6 1.95125 0.00001 0.00000 -0.00001 -0.00001 1.95124 A7 2.04006 0.00000 0.00000 0.00002 0.00002 2.04009 A8 2.09102 0.00000 0.00000 -0.00007 -0.00007 2.09095 A9 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A10 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A11 2.09103 0.00000 0.00000 -0.00007 -0.00007 2.09096 A12 2.04006 0.00000 0.00000 0.00002 0.00002 2.04008 A13 1.89649 -0.00001 0.00000 -0.00011 -0.00011 1.89638 A14 1.93875 0.00000 0.00000 -0.00003 -0.00003 1.93873 A15 1.95126 0.00001 0.00000 -0.00001 -0.00001 1.95126 A16 1.85024 0.00000 0.00000 0.00007 0.00007 1.85031 A17 1.91130 0.00001 0.00000 0.00015 0.00015 1.91144 A18 1.91286 -0.00001 0.00000 -0.00006 -0.00006 1.91280 A19 1.89400 0.00000 0.00000 0.00002 0.00002 1.89402 A20 1.90171 0.00001 0.00000 0.00005 0.00005 1.90176 A21 2.00239 -0.00001 0.00000 -0.00006 -0.00006 2.00234 A22 1.84890 0.00000 0.00000 0.00004 0.00004 1.84894 A23 1.89689 0.00001 0.00000 0.00002 0.00002 1.89690 A24 1.91369 -0.00001 0.00000 -0.00006 -0.00006 1.91363 A25 2.00240 -0.00001 0.00000 -0.00006 -0.00006 2.00234 A26 1.90171 0.00001 0.00000 0.00005 0.00005 1.90176 A27 1.89400 0.00000 0.00000 0.00002 0.00002 1.89402 A28 1.91369 -0.00001 0.00000 -0.00006 -0.00006 1.91363 A29 1.89688 0.00000 0.00000 0.00002 0.00002 1.89690 A30 1.84890 0.00000 0.00000 0.00004 0.00004 1.84894 D1 1.75175 -0.00001 0.00000 -0.00025 -0.00025 1.75149 D2 -1.38623 0.00000 0.00000 0.00010 0.00010 -1.38613 D3 -0.27712 0.00000 0.00000 -0.00025 -0.00025 -0.27737 D4 2.86809 0.00000 0.00000 0.00010 0.00010 2.86819 D5 -2.41997 0.00000 0.00000 -0.00015 -0.00015 -2.42012 D6 0.72524 0.00001 0.00000 0.00020 0.00020 0.72544 D7 -2.74174 -0.00001 0.00000 -0.00025 -0.00025 -2.74199 D8 -0.73617 0.00000 0.00000 -0.00016 -0.00016 -0.73634 D9 1.41652 -0.00001 0.00000 -0.00025 -0.00025 1.41628 D10 -0.71894 0.00000 0.00000 -0.00011 -0.00011 -0.71905 D11 1.28663 0.00001 0.00000 -0.00003 -0.00003 1.28660 D12 -2.84386 0.00000 0.00000 -0.00011 -0.00011 -2.84397 D13 1.43859 0.00000 0.00000 -0.00020 -0.00020 1.43839 D14 -2.83902 0.00000 0.00000 -0.00011 -0.00011 -2.83914 D15 -0.68633 -0.00001 0.00000 -0.00020 -0.00020 -0.68653 D16 3.13773 -0.00001 0.00000 -0.00037 -0.00037 3.13736 D17 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.13772 0.00001 0.00000 0.00037 0.00037 -3.13735 D20 1.38625 0.00000 0.00000 -0.00010 -0.00010 1.38615 D21 -2.86808 0.00000 0.00000 -0.00010 -0.00010 -2.86818 D22 -0.72522 -0.00001 0.00000 -0.00020 -0.00020 -0.72542 D23 -1.75172 0.00001 0.00000 0.00025 0.00025 -1.75146 D24 0.27714 0.00000 0.00000 0.00025 0.00025 0.27739 D25 2.42000 0.00000 0.00000 0.00015 0.00015 2.42015 D26 0.68623 0.00001 0.00000 0.00019 0.00019 0.68642 D27 2.83892 0.00000 0.00000 0.00011 0.00011 2.83903 D28 -1.43870 0.00000 0.00000 0.00020 0.00020 -1.43850 D29 -1.41663 0.00001 0.00000 0.00024 0.00024 -1.41638 D30 0.73607 0.00000 0.00000 0.00016 0.00016 0.73623 D31 2.74164 0.00001 0.00000 0.00024 0.00024 2.74188 D32 2.84376 0.00000 0.00000 0.00011 0.00011 2.84387 D33 -1.28673 -0.00001 0.00000 0.00003 0.00003 -1.28670 D34 0.71884 0.00000 0.00000 0.00011 0.00011 0.71895 D35 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D36 -2.14620 0.00000 0.00000 0.00003 0.00003 -2.14618 D37 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 D38 -2.12328 0.00000 0.00000 0.00000 0.00000 -2.12328 D39 2.01364 0.00000 0.00000 0.00003 0.00003 2.01366 D40 0.00007 0.00000 0.00000 0.00000 0.00000 0.00008 D41 2.14634 0.00000 0.00000 -0.00002 -0.00002 2.14632 D42 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D43 -2.01349 0.00000 0.00000 -0.00002 -0.00002 -2.01351 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000632 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-4.721341D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 -DE/DX = 0.0 ! ! R2 R(1,3) 1.106 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R4 R(1,11) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0843 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3377 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0843 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5003 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1109 -DE/DX = 0.0 ! ! R10 R(8,10) 1.106 -DE/DX = 0.0001 ! ! R11 R(8,14) 1.54 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1076 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1057 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5408 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.1057 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0109 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6614 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.5094 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0827 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.5988 -DE/DX = 0.0 ! ! A6 A(4,1,11) 111.7983 -DE/DX = 0.0 ! ! A7 A(1,4,5) 116.8869 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.8068 -DE/DX = 0.0 ! ! A9 A(5,4,6) 123.306 -DE/DX = 0.0 ! ! A10 A(4,6,7) 123.306 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.8069 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.8867 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.6611 -DE/DX = 0.0 ! ! A14 A(6,8,10) 111.0825 -DE/DX = 0.0 ! ! A15 A(6,8,14) 111.7992 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.0109 -DE/DX = 0.0 ! ! A17 A(9,8,14) 109.5092 -DE/DX = 0.0 ! ! A18 A(10,8,14) 109.5987 -DE/DX = 0.0 ! ! A19 A(1,11,12) 108.518 -DE/DX = 0.0 ! ! A20 A(1,11,13) 108.96 -DE/DX = 0.0 ! ! A21 A(1,11,14) 114.7288 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9343 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.6836 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.6461 -DE/DX = 0.0 ! ! A25 A(8,14,11) 114.729 -DE/DX = 0.0 ! ! A26 A(8,14,15) 108.9597 -DE/DX = 0.0 ! ! A27 A(8,14,16) 108.518 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6461 -DE/DX = 0.0 ! ! A29 A(11,14,16) 108.6834 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9343 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 100.3676 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -79.4251 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -15.8777 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 164.3297 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) -138.6543 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) 41.553 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -157.0901 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -42.1796 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 81.1608 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) -41.1921 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) 73.7184 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -162.9412 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) 82.4253 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) -162.6641 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -39.3238 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 179.7788 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0005 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -179.7782 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 79.4263 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -164.3289 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -41.5519 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -100.3659 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 15.8789 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 138.6559 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 39.318 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) 162.6582 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) -82.4312 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -81.1666 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 42.1736 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 157.0841 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 162.9356 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -73.7241 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) 41.1864 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) 0.004 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) -122.9683 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) 121.6631 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -121.6549 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 115.3728 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0042 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) 122.9765 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0042 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -115.3644 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414618 0.094364 0.318257 2 1 0 1.423696 0.107331 1.429023 3 1 0 2.474506 0.127621 0.004129 4 6 0 0.668925 1.301305 -0.169859 5 1 0 1.264394 2.142673 -0.506374 6 6 0 -0.668731 1.301400 -0.169873 7 1 0 -1.264073 2.142853 -0.506401 8 6 0 -1.414610 0.094571 0.318238 9 1 0 -1.423726 0.107567 1.429003 10 1 0 -2.474483 0.127976 0.004072 11 6 0 0.770294 -1.214332 -0.175562 12 1 0 1.125070 -1.414299 -1.205592 13 1 0 1.142021 -2.053048 0.441730 14 6 0 -0.770466 -1.214237 -0.175522 15 1 0 -1.142264 -2.052862 0.441851 16 1 0 -1.125318 -1.414236 -1.205519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110879 0.000000 3 H 1.105959 1.770575 0.000000 4 C 1.500341 2.133466 2.160539 0.000000 5 H 2.213177 2.813140 2.405290 1.084309 0.000000 6 C 2.456736 2.891456 3.359758 1.337656 2.134935 7 H 3.471564 3.887585 4.277707 2.134934 2.528467 8 C 2.829228 3.047948 3.901920 2.456738 3.471566 9 H 3.047971 2.847422 4.150528 2.891463 3.887587 10 H 3.901916 4.150507 4.948989 3.359757 4.277705 11 C 1.540031 2.179087 2.176572 2.517685 3.409260 12 H 2.163797 3.057079 2.379479 2.941992 3.627722 13 H 2.168164 2.391929 2.592745 3.442317 4.303249 14 C 2.594387 3.022491 3.516063 2.898246 3.939412 15 H 3.341183 3.496440 4.245837 3.860703 4.928859 16 H 3.324010 3.969062 4.098695 3.415562 4.341789 6 7 8 9 10 6 C 0.000000 7 H 1.084309 0.000000 8 C 1.500341 2.213176 0.000000 9 H 2.133462 2.813124 1.110878 0.000000 10 H 2.160537 2.405287 1.105960 1.770575 0.000000 11 C 2.898229 3.939390 2.594392 3.022544 3.516054 12 H 3.415473 4.341682 3.323962 3.969071 4.098619 13 H 3.860726 4.928877 3.341239 3.496573 4.245882 14 C 2.517700 3.409279 1.540032 2.179086 2.176572 15 H 3.442312 4.303260 2.168161 2.391891 2.592781 16 H 2.942059 3.627796 2.163798 3.057064 2.379448 11 12 13 14 15 11 C 0.000000 12 H 1.107617 0.000000 13 H 1.105746 1.766906 0.000000 14 C 1.540760 2.166593 2.177662 0.000000 15 H 2.177661 2.874480 2.284285 1.105746 0.000000 16 H 2.166591 2.250388 2.874428 1.107616 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 1.414618 0.094357 0.318257 2 1 0 1.423696 0.107324 1.429023 3 1 0 2.474507 0.127608 0.004129 4 6 0 0.668932 1.301302 -0.169859 5 1 0 1.264405 2.142666 -0.506374 6 6 0 -0.668724 1.301403 -0.169873 7 1 0 -1.264062 2.142859 -0.506401 8 6 0 -1.414610 0.094578 0.318238 9 1 0 -1.423726 0.107574 1.429003 10 1 0 -2.474482 0.127989 0.004072 11 6 0 0.770288 -1.214336 -0.175562 12 1 0 1.125063 -1.414305 -1.205592 13 1 0 1.142010 -2.053054 0.441730 14 6 0 -0.770472 -1.214233 -0.175522 15 1 0 -1.142275 -2.052856 0.441851 16 1 0 -1.125325 -1.414230 -1.205519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088521 4.6008556 2.5802366 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C6H10|DT2315|14-Dec-2017| 0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine po p=full||Title Card Required||0,1|C,1.414618,0.094364,0.318257|H,1.4236 96,0.107331,1.429023|H,2.474506,0.127621,0.004129|C,0.668925,1.301305, -0.169859|H,1.264394,2.142673,-0.506374|C,-0.668731,1.3014,-0.169873|H ,-1.264073,2.142853,-0.506401|C,-1.41461,0.094571,0.318238|H,-1.423726 ,0.107567,1.429003|H,-2.474483,0.127976,0.004072|C,0.770294,-1.214332, -0.175562|H,1.12507,-1.414299,-1.205592|H,1.142021,-2.053048,0.44173|C ,-0.770466,-1.214237,-0.175522|H,-1.142264,-2.052862,0.441851|H,-1.125 318,-1.414236,-1.205519||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0017 802|RMSD=1.934e-009|RMSF=3.108e-005|Dipole=-0.0000191,-0.1840193,0.085 9272|PG=C01 [X(C6H10)]||@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 13:22:52 2017. 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:\Y3\TS\Exercise 1\Products\cyclohexene_IRC_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.414618,0.094364,0.318257 H,0,1.423696,0.107331,1.429023 H,0,2.474506,0.127621,0.004129 C,0,0.668925,1.301305,-0.169859 H,0,1.264394,2.142673,-0.506374 C,0,-0.668731,1.3014,-0.169873 H,0,-1.264073,2.142853,-0.506401 C,0,-1.41461,0.094571,0.318238 H,0,-1.423726,0.107567,1.429003 H,0,-2.474483,0.127976,0.004072 C,0,0.770294,-1.214332,-0.175562 H,0,1.12507,-1.414299,-1.205592 H,0,1.142021,-2.053048,0.44173 C,0,-0.770466,-1.214237,-0.175522 H,0,-1.142264,-2.052862,0.441851 H,0,-1.125318,-1.414236,-1.205519 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.106 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5003 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.54 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0843 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3377 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0843 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.5003 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1109 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.106 calculate D2E/DX2 analytically ! ! R11 R(8,14) 1.54 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1076 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5408 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.0109 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6614 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.5094 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.0827 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 109.5988 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 111.7983 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 116.8869 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.8068 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 123.306 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 123.306 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.8069 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 116.8867 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 108.6611 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 111.0825 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 111.7992 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 106.0109 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 109.5092 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 109.5987 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 108.518 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 108.96 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 114.7288 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 105.9343 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 108.6836 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 109.6461 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 114.729 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 108.9597 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 108.518 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.6461 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 108.6834 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9343 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 100.3676 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -79.4251 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -15.8777 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 164.3297 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) -138.6543 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) 41.553 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -157.0901 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) -42.1796 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 81.1608 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) -41.1921 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) 73.7184 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -162.9412 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) 82.4253 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) -162.6641 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) -39.3238 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 179.7788 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0005 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -179.7782 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 79.4263 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -164.3289 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) -41.5519 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -100.3659 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 15.8789 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 138.6559 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 39.318 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) 162.6582 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) -82.4312 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -81.1666 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 42.1736 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 157.0841 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 162.9356 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) -73.7241 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) 41.1864 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,8) 0.004 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) -122.9683 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) 121.6631 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -121.6549 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 115.3728 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0042 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) 122.9765 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0042 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -115.3644 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 1.414618 0.094364 0.318257 2 1 0 1.423696 0.107331 1.429023 3 1 0 2.474506 0.127621 0.004129 4 6 0 0.668925 1.301305 -0.169859 5 1 0 1.264394 2.142673 -0.506374 6 6 0 -0.668731 1.301400 -0.169873 7 1 0 -1.264073 2.142853 -0.506401 8 6 0 -1.414610 0.094571 0.318238 9 1 0 -1.423726 0.107567 1.429003 10 1 0 -2.474483 0.127976 0.004072 11 6 0 0.770294 -1.214332 -0.175562 12 1 0 1.125070 -1.414299 -1.205592 13 1 0 1.142021 -2.053048 0.441730 14 6 0 -0.770466 -1.214237 -0.175522 15 1 0 -1.142264 -2.052862 0.441851 16 1 0 -1.125318 -1.414236 -1.205519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110879 0.000000 3 H 1.105959 1.770575 0.000000 4 C 1.500341 2.133466 2.160539 0.000000 5 H 2.213177 2.813140 2.405290 1.084309 0.000000 6 C 2.456736 2.891456 3.359758 1.337656 2.134935 7 H 3.471564 3.887585 4.277707 2.134934 2.528467 8 C 2.829228 3.047948 3.901920 2.456738 3.471566 9 H 3.047971 2.847422 4.150528 2.891463 3.887587 10 H 3.901916 4.150507 4.948989 3.359757 4.277705 11 C 1.540031 2.179087 2.176572 2.517685 3.409260 12 H 2.163797 3.057079 2.379479 2.941992 3.627722 13 H 2.168164 2.391929 2.592745 3.442317 4.303249 14 C 2.594387 3.022491 3.516063 2.898246 3.939412 15 H 3.341183 3.496440 4.245837 3.860703 4.928859 16 H 3.324010 3.969062 4.098695 3.415562 4.341789 6 7 8 9 10 6 C 0.000000 7 H 1.084309 0.000000 8 C 1.500341 2.213176 0.000000 9 H 2.133462 2.813124 1.110878 0.000000 10 H 2.160537 2.405287 1.105960 1.770575 0.000000 11 C 2.898229 3.939390 2.594392 3.022544 3.516054 12 H 3.415473 4.341682 3.323962 3.969071 4.098619 13 H 3.860726 4.928877 3.341239 3.496573 4.245882 14 C 2.517700 3.409279 1.540032 2.179086 2.176572 15 H 3.442312 4.303260 2.168161 2.391891 2.592781 16 H 2.942059 3.627796 2.163798 3.057064 2.379448 11 12 13 14 15 11 C 0.000000 12 H 1.107617 0.000000 13 H 1.105746 1.766906 0.000000 14 C 1.540760 2.166593 2.177662 0.000000 15 H 2.177661 2.874480 2.284285 1.105746 0.000000 16 H 2.166591 2.250388 2.874428 1.107616 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 1.414618 0.094357 0.318257 2 1 0 1.423696 0.107324 1.429023 3 1 0 2.474507 0.127608 0.004129 4 6 0 0.668932 1.301302 -0.169859 5 1 0 1.264405 2.142666 -0.506374 6 6 0 -0.668724 1.301403 -0.169873 7 1 0 -1.264062 2.142859 -0.506401 8 6 0 -1.414610 0.094578 0.318238 9 1 0 -1.423726 0.107574 1.429003 10 1 0 -2.474482 0.127989 0.004072 11 6 0 0.770288 -1.214336 -0.175562 12 1 0 1.125063 -1.414305 -1.205592 13 1 0 1.142010 -2.053054 0.441730 14 6 0 -0.770472 -1.214233 -0.175522 15 1 0 -1.142275 -2.052856 0.441851 16 1 0 -1.125325 -1.414230 -1.205519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088521 4.6008556 2.5802366 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.673241400294 0.178308229019 0.601418734198 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.690396460676 0.202812219190 2.700462271919 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 4.676139776363 0.241144507301 0.007802843527 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 1.264097629950 2.459103454950 -0.320986826882 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.389379171685 4.049052740567 -0.956908016490 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.263705869100 2.459296033461 -0.321013283048 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 16 - 16 -2.388730992534 4.049417567230 -0.956959039095 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 C8 Shell 8 SP 6 bf 17 - 20 -2.673224685106 0.178727013492 0.601382829401 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 H9 Shell 9 S 6 bf 21 - 21 -2.690451301702 0.203285983280 2.700424477396 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.676094064712 0.241863658533 0.007695129137 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 1.455632727564 -2.294762514027 -0.331763935018 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 2.126060254547 -2.672648841987 -2.278238543674 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.158086768509 -3.879709685055 0.834748889004 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -1.455981707975 -2.294567953372 -0.331688345972 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.158586289077 -3.879335903070 0.834977545866 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 -2.126556757514 -2.672507827126 -2.278100593666 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 146.4656743574 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:\Y3\TS\Exercise 1\Products\cyclohexene_IRC_PM6.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) = -0.178023325824E-02 A.U. after 2 cycles NFock= 1 Conv=0.34D-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 0.36646 -0.07362 2 1PX -0.09267 -0.02195 -0.02416 0.11416 -0.00739 3 1PY -0.00581 0.00879 0.18618 0.01411 -0.27943 4 1PZ -0.03727 0.02468 -0.00129 0.08373 -0.01300 5 2 H 1S 0.14654 -0.19401 0.00659 0.21340 -0.04099 6 3 H 1S 0.12784 -0.22542 -0.00168 0.21368 -0.04001 7 4 C 1S 0.35188 -0.19882 0.43323 -0.20258 -0.28111 8 1PX -0.07195 -0.15573 -0.13512 0.20381 -0.20604 9 1PY -0.09512 0.07843 0.05042 -0.16646 -0.01368 10 1PZ 0.02966 -0.02936 0.00071 0.09573 -0.01262 11 5 H 1S 0.10934 -0.10023 0.18333 -0.11820 -0.20148 12 6 C 1S 0.35188 0.19877 0.43325 -0.20259 0.28110 13 1PX 0.07193 -0.15576 0.13511 -0.20384 -0.20604 14 1PY -0.09513 -0.07841 0.05039 -0.16643 0.01371 15 1PZ 0.02966 0.02936 0.00071 0.09573 0.01262 16 7 H 1S 0.10934 0.10020 0.18335 -0.11820 0.20147 17 8 C 1S 0.35646 0.46430 0.01537 0.36646 0.07363 18 1PX 0.09267 -0.02195 0.02419 -0.11416 -0.00735 19 1PY -0.00582 -0.00881 0.18617 0.01412 0.27943 20 1PZ -0.03727 -0.02467 -0.00129 0.08373 0.01299 21 9 H 1S 0.14654 0.19401 0.00661 0.21340 0.04099 22 10 H 1S 0.12784 0.22542 -0.00166 0.21368 0.04001 23 11 C 1S 0.35636 -0.24374 -0.38382 -0.19728 0.34951 24 1PX -0.04847 -0.14710 0.07130 0.14550 0.18697 25 1PY 0.07674 -0.07744 0.06882 0.15983 -0.06299 26 1PZ 0.02014 -0.02737 0.00587 0.09191 -0.00555 27 12 H 1S 0.14210 -0.11447 -0.17206 -0.12809 0.20122 28 13 H 1S 0.13565 -0.11427 -0.18867 -0.10174 0.22130 29 14 C 1S 0.35636 0.24379 -0.38379 -0.19727 -0.34951 30 1PX 0.04848 -0.14708 -0.07131 -0.14548 0.18698 31 1PY 0.07674 0.07746 0.06883 0.15985 0.06296 32 1PZ 0.02013 0.02737 0.00588 0.09191 0.00553 33 15 H 1S 0.13565 0.11430 -0.18866 -0.10174 -0.22130 34 16 H 1S 0.14209 0.11449 -0.17205 -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 0.02342 -0.01947 -0.01641 -0.03688 2 1PX -0.12823 0.33689 0.01080 -0.03940 -0.25710 3 1PY 0.06619 0.00959 -0.06072 0.39729 0.00595 4 1PZ -0.22487 -0.06065 0.30973 0.14631 0.37337 5 2 H 1S -0.24224 -0.02475 0.20189 0.10221 0.25022 6 3 H 1S -0.13700 0.23884 -0.06266 -0.05720 -0.28494 7 4 C 1S 0.26386 0.02195 0.01149 0.01730 0.08312 8 1PX 0.17549 0.23106 -0.07570 0.28006 0.03431 9 1PY 0.11919 0.29523 0.19255 -0.08331 0.07501 10 1PZ -0.07907 -0.13941 0.07341 0.21881 0.04503 11 5 H 1S 0.27120 0.27291 0.06110 0.02867 0.09394 12 6 C 1S -0.26386 0.02197 0.01146 0.01729 -0.08312 13 1PX 0.17544 -0.23103 0.07575 -0.28007 0.03438 14 1PY -0.11922 0.29527 0.19252 -0.08328 -0.07500 15 1PZ 0.07905 -0.13942 0.07342 0.21880 -0.04504 16 7 H 1S -0.27118 0.27294 0.06107 0.02866 -0.09396 17 8 C 1S 0.21255 0.02339 -0.01944 -0.01641 0.03688 18 1PX -0.12828 -0.33687 -0.01083 0.03944 -0.25712 19 1PY -0.06616 0.00965 -0.06071 0.39728 -0.00597 20 1PZ 0.22482 -0.06068 0.30978 0.14626 -0.37335 21 9 H 1S 0.24222 -0.02478 0.20193 0.10219 -0.25021 22 10 H 1S 0.13703 0.23883 -0.06265 -0.05718 0.28495 23 11 C 1S 0.18457 -0.00172 0.00427 -0.00725 0.05838 24 1PX 0.07746 0.16893 -0.01287 -0.28529 0.00064 25 1PY -0.10951 -0.16955 -0.20871 -0.24021 -0.13720 26 1PZ -0.11185 -0.10106 0.38362 -0.16278 0.22344 27 12 H 1S 0.18238 0.12093 -0.21740 0.07188 -0.10557 28 13 H 1S 0.11731 0.08625 0.25483 -0.00690 0.20354 29 14 C 1S -0.18457 -0.00170 0.00424 -0.00726 -0.05839 30 1PX 0.07745 -0.16897 0.01287 0.28525 0.00061 31 1PY 0.10951 -0.16954 -0.20869 -0.24024 0.13719 32 1PZ 0.11177 -0.10107 0.38365 -0.16280 -0.22344 33 15 H 1S -0.11733 0.08625 0.25482 -0.00693 -0.20354 34 16 H 1S -0.18233 0.12096 -0.21742 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 0.00589 0.02358 -0.00278 2 1PX -0.13172 0.43202 -0.00084 -0.02629 -0.32956 3 1PY -0.06225 -0.00547 -0.17508 -0.34462 -0.03023 4 1PZ -0.11133 0.13579 0.31436 -0.17282 0.03549 5 2 H 1S -0.07748 0.05465 0.24649 -0.13166 0.02973 6 3 H 1S -0.06475 0.24174 -0.06887 0.02363 -0.27713 7 4 C 1S -0.02869 -0.03643 -0.06265 0.01257 0.01289 8 1PX 0.34776 0.00351 -0.09856 0.00102 0.26340 9 1PY 0.10836 0.27833 0.28673 0.15491 0.01534 10 1PZ -0.15629 -0.08457 0.05330 -0.12728 0.08850 11 5 H 1S 0.23085 0.17450 0.07920 0.14811 0.12160 12 6 C 1S -0.02870 0.03643 -0.06265 -0.01258 0.01288 13 1PX -0.34774 0.00348 0.09860 0.00109 -0.26340 14 1PY 0.10841 -0.27830 0.28676 -0.15491 0.01532 15 1PZ -0.15630 0.08457 0.05329 0.12725 0.08854 16 7 H 1S 0.23084 -0.17449 0.07923 -0.14815 0.12155 17 8 C 1S 0.01329 0.09728 0.00588 -0.02358 -0.00279 18 1PX 0.13167 0.43203 0.00078 -0.02636 0.32955 19 1PY -0.06227 0.00537 -0.17509 0.34462 -0.03016 20 1PZ -0.11136 -0.13576 0.31439 0.17280 0.03554 21 9 H 1S -0.07751 -0.05464 0.24650 0.13166 0.02976 22 10 H 1S -0.06471 -0.24174 -0.06886 -0.02354 -0.27713 23 11 C 1S 0.07632 -0.04094 0.02847 0.00110 -0.01845 24 1PX -0.29983 0.00481 -0.10522 0.02823 0.44148 25 1PY 0.24702 -0.27680 0.20712 0.24333 0.03267 26 1PZ 0.19557 0.04922 -0.25165 0.34974 -0.02804 27 12 H 1S -0.20168 -0.01625 0.14497 -0.29553 0.12435 28 13 H 1S -0.09556 0.16303 -0.24677 0.01674 0.08098 29 14 C 1S 0.07631 0.04095 0.02846 -0.00109 -0.01845 30 1PX 0.29987 0.00487 0.10523 0.02835 -0.44147 31 1PY 0.24699 0.27683 0.20708 -0.24334 0.03266 32 1PZ 0.19554 -0.04924 -0.25163 -0.34973 -0.02816 33 15 H 1S -0.09556 -0.16306 -0.24675 -0.01680 0.08096 34 16 H 1S -0.20169 0.01625 0.14494 0.29550 0.12446 16 17 18 19 20 O O V V V Eigenvalues -- -0.39562 -0.34798 0.05455 0.14760 0.15683 1 1 C 1S -0.01460 -0.00831 -0.01452 -0.06337 -0.08408 2 1PX -0.01003 0.04316 0.01589 0.05873 0.19135 3 1PY -0.24045 -0.04444 0.01454 0.47983 0.04923 4 1PZ 0.20880 -0.18216 -0.00403 0.04524 0.08193 5 2 H 1S 0.16774 -0.18435 -0.11202 -0.00162 -0.01458 6 3 H 1S -0.07313 0.08338 0.03463 -0.01505 -0.15981 7 4 C 1S -0.01651 0.00419 0.00475 -0.08014 0.05218 8 1PX -0.02386 -0.01123 0.00158 -0.07911 0.13541 9 1PY 0.25937 0.22783 0.25099 0.19629 -0.09413 10 1PZ -0.08384 0.59320 0.64115 -0.10658 -0.01804 11 5 H 1S 0.18530 -0.01127 -0.00541 -0.13016 -0.07465 12 6 C 1S 0.01651 0.00419 -0.00475 -0.08014 -0.05219 13 1PX -0.02389 0.01126 0.00155 0.07914 0.13543 14 1PY -0.25937 0.22783 -0.25100 0.19628 0.09413 15 1PZ 0.08384 0.59320 -0.64115 -0.10658 0.01804 16 7 H 1S -0.18530 -0.01127 0.00542 -0.13016 0.07465 17 8 C 1S 0.01460 -0.00831 0.01452 -0.06337 0.08410 18 1PX -0.00999 -0.04317 0.01589 -0.05865 0.19137 19 1PY 0.24045 -0.04444 -0.01454 0.47983 -0.04928 20 1PZ -0.20880 -0.18216 0.00403 0.04522 -0.08195 21 9 H 1S -0.16773 -0.18435 0.11202 -0.00162 0.01460 22 10 H 1S 0.07314 0.08339 -0.03463 -0.01504 0.15981 23 11 C 1S 0.00984 0.05004 0.03815 0.11920 -0.14091 24 1PX 0.01350 0.00331 0.05052 0.10692 0.59158 25 1PY 0.24076 0.10044 0.07813 0.34717 0.08195 26 1PZ -0.27834 0.05949 0.03008 0.12198 0.02990 27 12 H 1S 0.19561 -0.04040 -0.00772 0.07913 -0.05659 28 13 H 1S -0.28518 -0.01137 -0.01892 0.11494 -0.07039 29 14 C 1S -0.00985 0.05004 -0.03814 0.11921 0.14089 30 1PX 0.01347 -0.00329 0.05051 -0.10684 0.59158 31 1PY -0.24076 0.10044 -0.07814 0.34719 -0.08206 32 1PZ 0.27834 0.05949 -0.03008 0.12197 -0.02994 33 15 H 1S 0.28519 -0.01136 0.01892 0.11493 0.07038 34 16 H 1S -0.19559 -0.04041 0.00772 0.07914 0.05659 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 -0.01600 -0.17357 0.05481 0.03043 2 1PX -0.31418 -0.02031 0.25493 -0.20016 0.20703 3 1PY 0.08672 0.48037 0.00030 0.04201 0.00587 4 1PZ -0.27829 -0.00227 0.22549 0.12360 -0.31968 5 2 H 1S 0.12122 0.01618 -0.11440 -0.18839 0.31383 6 3 H 1S 0.03526 0.02094 -0.04013 0.19859 -0.32308 7 4 C 1S -0.17018 -0.15861 0.07398 -0.05219 -0.11732 8 1PX -0.12873 -0.20206 0.29183 -0.03368 0.18293 9 1PY 0.31411 0.19916 -0.14507 0.05138 0.09994 10 1PZ -0.09556 -0.13982 -0.00372 -0.03645 0.03567 11 5 H 1S -0.08693 0.05462 -0.13785 0.00771 -0.06894 12 6 C 1S -0.17019 0.15860 -0.07399 -0.05218 0.11731 13 1PX 0.12878 -0.20208 0.29185 0.03368 0.18292 14 1PY 0.31409 -0.19910 0.14504 0.05137 -0.09998 15 1PZ -0.09558 0.13980 0.00372 -0.03646 -0.03566 16 7 H 1S -0.08693 -0.05463 0.13785 0.00770 0.06895 17 8 C 1S 0.24775 0.01602 0.17358 0.05479 -0.03044 18 1PX 0.31418 -0.02035 0.25495 0.20016 0.20703 19 1PY 0.08671 -0.48036 -0.00034 0.04200 -0.00590 20 1PZ -0.27827 0.00225 -0.22547 0.12365 0.31970 21 9 H 1S 0.12122 -0.01618 0.11439 -0.18844 -0.31383 22 10 H 1S 0.03525 -0.02094 0.04014 0.19862 0.32310 23 11 C 1S -0.09818 0.15221 0.24524 -0.02920 0.03626 24 1PX -0.05666 0.06126 -0.24280 -0.00050 -0.10910 25 1PY -0.18629 0.31367 0.23913 -0.16200 0.06184 26 1PZ -0.13519 0.10171 0.15191 0.33701 -0.16186 27 12 H 1S -0.09944 0.00929 0.09241 0.34284 -0.14569 28 13 H 1S 0.04914 0.06289 -0.02738 -0.31435 0.15305 29 14 C 1S -0.09818 -0.15222 -0.24524 -0.02918 -0.03627 30 1PX 0.05658 0.06121 -0.24284 0.00050 -0.10909 31 1PY -0.18628 -0.31370 -0.23912 -0.16196 -0.06179 32 1PZ -0.13517 -0.10170 -0.15185 0.33706 0.16182 33 15 H 1S 0.04914 -0.06289 0.02735 -0.31438 -0.15299 34 16 H 1S -0.09944 -0.00929 -0.09237 0.34287 0.14564 26 27 28 29 30 V V V V V Eigenvalues -- 0.21383 0.22908 0.23240 0.23274 0.23833 1 1 C 1S -0.05936 0.23094 -0.20971 -0.09370 0.27066 2 1PX -0.24832 0.01785 -0.00729 0.01983 0.14894 3 1PY 0.01103 0.05743 0.02105 0.02101 0.12620 4 1PZ 0.23838 -0.01997 -0.26777 -0.20207 0.03088 5 2 H 1S -0.21071 -0.13317 0.35581 0.24281 -0.18346 6 3 H 1S 0.34547 -0.18183 0.05345 -0.00966 -0.27929 7 4 C 1S -0.13045 -0.39310 -0.16147 0.20886 -0.24360 8 1PX -0.08658 0.20465 -0.12606 -0.08599 -0.22247 9 1PY -0.09331 -0.00934 -0.14999 0.15576 -0.10060 10 1PZ 0.01976 0.00650 0.08266 -0.03354 0.03355 11 5 H 1S 0.22089 0.20355 0.29563 -0.22698 0.35013 12 6 C 1S -0.13047 0.39310 -0.16116 -0.20910 -0.24359 13 1PX 0.08655 0.20465 0.12617 -0.08583 0.22245 14 1PY -0.09331 0.00932 -0.14981 -0.15596 -0.10062 15 1PZ 0.01977 -0.00650 0.08262 0.03365 0.03355 16 7 H 1S 0.22088 -0.20356 0.29533 0.22740 0.35012 17 8 C 1S -0.05936 -0.23093 -0.20986 0.09343 0.27066 18 1PX 0.24829 0.01786 0.00727 0.01984 -0.14892 19 1PY 0.01099 -0.05742 0.02107 -0.02097 0.12623 20 1PZ 0.23834 0.02001 -0.26803 0.20173 0.03087 21 9 H 1S -0.21067 0.13314 0.35614 -0.24235 -0.18346 22 10 H 1S 0.34543 0.18184 0.05345 0.00974 -0.27929 23 11 C 1S -0.08496 -0.01245 -0.12961 0.06858 0.09920 24 1PX -0.02652 -0.01264 -0.06037 0.00896 0.04591 25 1PY 0.12487 -0.17355 0.07162 -0.15211 -0.06954 26 1PZ -0.17996 0.21390 0.14199 0.31286 -0.00798 27 12 H 1S -0.08797 0.18172 0.21456 0.19465 -0.07927 28 13 H 1S 0.26099 -0.21138 0.06145 -0.31462 -0.10105 29 14 C 1S -0.08496 0.01246 -0.12953 -0.06874 0.09923 30 1PX 0.02654 -0.01263 0.06037 0.00904 -0.04592 31 1PY 0.12485 0.17353 0.07144 0.15218 -0.06956 32 1PZ -0.17997 -0.21392 0.14239 -0.31269 -0.00796 33 15 H 1S 0.26099 0.21137 0.06105 0.31470 -0.10108 34 16 H 1S -0.08796 -0.18173 0.21483 -0.19438 -0.07928 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S -0.05612 -0.21848 -0.07616 0.33556 2 1PX -0.25471 -0.09339 0.07603 0.11380 3 1PY 0.03704 0.10030 0.04182 0.02315 4 1PZ 0.04039 -0.02428 0.00441 0.12160 5 2 H 1S 0.00134 0.15658 0.05146 -0.29517 6 3 H 1S 0.24330 0.19995 -0.00378 -0.24024 7 4 C 1S -0.15730 -0.03329 -0.01343 0.18141 8 1PX 0.37830 -0.02137 -0.12910 -0.11792 9 1PY 0.23054 -0.04782 -0.17774 0.23115 10 1PZ -0.10214 0.00957 0.05942 -0.11381 11 5 H 1S -0.24738 0.06078 0.19734 -0.23397 12 6 C 1S 0.15731 -0.03323 0.01342 -0.18141 13 1PX 0.37826 0.02151 -0.12907 -0.11796 14 1PY -0.23057 -0.04791 0.17775 -0.23113 15 1PZ 0.10215 0.00961 -0.05942 0.11381 16 7 H 1S 0.24735 0.06088 -0.19733 0.23397 17 8 C 1S 0.05622 -0.21845 0.07616 -0.33555 18 1PX -0.25475 0.09330 0.07602 0.11380 19 1PY -0.03704 0.10028 -0.04183 -0.02317 20 1PZ -0.04037 -0.02430 -0.00441 -0.12159 21 9 H 1S -0.00142 0.15658 -0.05146 0.29516 22 10 H 1S -0.24339 0.19985 0.00378 0.24023 23 11 C 1S 0.10515 0.34451 0.38810 0.08179 24 1PX 0.07534 0.21055 0.03847 -0.04317 25 1PY -0.08586 -0.10840 -0.14610 -0.10584 26 1PZ -0.10471 -0.04381 -0.09332 -0.09959 27 12 H 1S -0.18612 -0.30682 -0.35075 -0.12046 28 13 H 1S -0.08576 -0.29999 -0.29651 -0.04664 29 14 C 1S -0.10527 0.34449 -0.38808 -0.08178 30 1PX 0.07544 -0.21054 0.03848 -0.04316 31 1PY 0.08589 -0.10836 0.14610 0.10585 32 1PZ 0.10472 -0.04375 0.09330 0.09959 33 15 H 1S 0.08586 -0.29998 0.29650 0.04663 34 16 H 1S 0.18623 -0.30676 0.35073 0.12045 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08169 2 1PX 0.04106 1.07143 3 1PY -0.00489 0.00386 0.98622 4 1PZ 0.02502 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12 6 C 1S -0.01880 1.11047 13 1PX -0.02015 -0.04352 1.00388 14 1PY 0.00331 0.04578 -0.03271 1.02298 15 1PZ -0.00429 -0.01436 0.01149 -0.00459 1.01883 16 7 H 1S -0.01336 0.57468 -0.43719 0.61873 -0.24777 17 8 C 1S 0.04484 0.22992 -0.20327 -0.35823 0.13320 18 1PX 0.04397 0.24860 -0.11707 -0.32218 0.12544 19 1PY 0.06670 0.37780 -0.31555 -0.41255 0.23316 20 1PZ -0.02622 -0.16561 0.13478 0.24938 0.05279 21 9 H 1S 0.00243 0.00336 0.00174 0.01643 0.03729 22 10 H 1S -0.01149 -0.00724 -0.00195 0.00106 -0.01395 23 11 C 1S 0.02591 -0.02028 -0.00321 0.02851 0.02947 24 1PX 0.01895 0.01353 -0.01650 -0.00881 0.03439 25 1PY 0.04537 -0.01405 -0.01082 0.02867 0.06096 26 1PZ 0.01614 -0.00570 -0.00518 0.01157 0.02084 27 12 H 1S 0.00305 0.00354 -0.00110 -0.00624 -0.00641 28 13 H 1S -0.00913 0.00628 0.00187 -0.00821 -0.01382 29 14 C 1S 0.00834 0.00013 -0.00307 0.00373 0.00259 30 1PX 0.00372 -0.00204 0.00738 -0.00883 0.00272 31 1PY 0.00451 -0.00616 0.01056 0.00683 -0.02782 32 1PZ 0.00274 0.00737 -0.00777 -0.00026 -0.00140 33 15 H 1S 0.00729 0.03573 -0.02683 -0.04314 0.01995 34 16 H 1S 0.00265 0.00027 0.00009 0.00384 0.01052 16 17 18 19 20 16 7 H 1S 0.86557 17 8 C 1S -0.01888 1.08169 18 1PX -0.01356 -0.04106 1.07142 19 1PY -0.02381 -0.00489 -0.00387 0.98622 20 1PZ 0.01790 0.02502 0.04291 -0.00280 1.11546 21 9 H 1S 0.02895 0.50142 0.02124 0.00082 0.84195 22 10 H 1S -0.01609 0.51152 -0.79752 0.02540 -0.27152 23 11 C 1S 0.00834 -0.00054 -0.01077 -0.00219 -0.00861 24 1PX -0.00372 0.00423 0.02267 -0.02054 -0.00405 25 1PY 0.00451 -0.00698 0.00527 0.00907 -0.00309 26 1PZ 0.00274 -0.00335 0.00220 0.00409 -0.00144 27 12 H 1S 0.00265 0.01977 0.01591 -0.03126 -0.00800 28 13 H 1S 0.00729 0.01894 0.01656 -0.03115 -0.01248 29 14 C 1S 0.02591 0.19918 0.20411 -0.36130 -0.14442 30 1PX -0.01895 -0.15636 -0.05077 0.26623 0.10266 31 1PY 0.04538 0.38537 0.31294 -0.51657 -0.23131 32 1PZ 0.01614 0.14130 0.11265 -0.23040 -0.01707 33 15 H 1S -0.00913 -0.00896 -0.00884 0.00103 0.00196 34 16 H 1S 0.00305 0.00069 0.00157 0.00514 0.00737 21 22 23 24 25 21 9 H 1S 0.85915 22 10 H 1S 0.01888 0.87131 23 11 C 1S -0.00612 0.03544 1.08719 24 1PX -0.00554 -0.05781 0.02004 0.99636 25 1PY -0.01069 0.00791 -0.03534 -0.02849 1.03165 26 1PZ -0.00308 0.00442 -0.01239 -0.01256 -0.03483 27 12 H 1S 0.00222 -0.00589 0.50541 0.25529 -0.12641 28 13 H 1S 0.00427 -0.00553 0.50941 0.26713 -0.62754 29 14 C 1S 0.00243 -0.01077 0.20388 -0.44196 0.03421 30 1PX 0.00126 -0.00513 0.44196 -0.74197 0.02792 31 1PY 0.00141 -0.01094 0.03415 -0.02781 0.09331 32 1PZ -0.00914 -0.00138 0.01651 -0.01593 0.01109 33 15 H 1S -0.01781 0.00848 -0.00770 0.00789 -0.00522 34 16 H 1S 0.05904 -0.01530 -0.00658 0.00445 -0.00798 26 27 28 29 30 26 1PZ 1.12819 27 12 H 1S -0.79926 0.87182 28 13 H 1S 0.50083 0.01494 0.87780 29 14 C 1S 0.01653 -0.00658 -0.00770 1.08719 30 1PX 0.01598 -0.00445 -0.00789 -0.02005 0.99637 31 1PY 0.01109 -0.00798 -0.00522 -0.03534 0.02850 32 1PZ 0.06651 0.00297 -0.00928 -0.01239 0.01256 33 15 H 1S -0.00928 0.03842 -0.02390 0.50941 -0.26719 34 16 H 1S 0.00297 -0.02358 0.03841 0.50541 -0.25535 31 32 33 34 31 1PY 1.03164 32 1PZ -0.03483 1.12819 33 15 H 1S -0.62747 0.50089 0.87780 34 16 H 1S -0.12644 -0.79924 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.85915 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.87131 7 4 C 1S 0.00000 1.11047 8 1PX 0.00000 0.00000 1.00389 9 1PY 0.00000 0.00000 0.00000 1.02297 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.01884 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86557 12 6 C 1S 0.00000 1.11047 13 1PX 0.00000 0.00000 1.00388 14 1PY 0.00000 0.00000 0.00000 1.02298 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.01883 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86557 17 8 C 1S 0.00000 1.08169 18 1PX 0.00000 0.00000 1.07142 19 1PY 0.00000 0.00000 0.00000 0.98622 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11546 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85915 22 10 H 1S 0.00000 0.87131 23 11 C 1S 0.00000 0.00000 1.08719 24 1PX 0.00000 0.00000 0.00000 0.99636 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03165 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.12819 27 12 H 1S 0.00000 0.87182 28 13 H 1S 0.00000 0.00000 0.87780 29 14 C 1S 0.00000 0.00000 0.00000 1.08719 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99637 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.03164 32 1PZ 0.00000 1.12819 33 15 H 1S 0.00000 0.00000 0.87780 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 H 1S 0.85915 6 3 H 1S 0.87131 7 4 C 1S 1.11047 8 1PX 1.00389 9 1PY 1.02297 10 1PZ 1.01884 11 5 H 1S 0.86557 12 6 C 1S 1.11047 13 1PX 1.00388 14 1PY 1.02298 15 1PZ 1.01883 16 7 H 1S 0.86557 17 8 C 1S 1.08169 18 1PX 1.07142 19 1PY 0.98622 20 1PZ 1.11546 21 9 H 1S 0.85915 22 10 H 1S 0.87131 23 11 C 1S 1.08719 24 1PX 0.99636 25 1PY 1.03165 26 1PZ 1.12819 27 12 H 1S 0.87182 28 13 H 1S 0.87780 29 14 C 1S 1.08719 30 1PX 0.99637 31 1PY 1.03164 32 1PZ 1.12819 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 H 0.000000 0.859152 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871310 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156158 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156158 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865572 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254794 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859153 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871310 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243392 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871825 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877796 0.000000 0.000000 0.000000 14 C 0.000000 4.243392 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 H 0.140848 3 H 0.128690 4 C -0.156158 5 H 0.134428 6 C -0.156158 7 H 0.134428 8 C -0.254794 9 H 0.140847 10 H 0.128690 11 C -0.243392 12 H 0.128175 13 H 0.122204 14 C -0.243392 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 4 C -0.021731 6 C -0.021730 8 C 0.014743 11 C 0.006987 14 C 0.006986 APT charges: 1 1 C -0.271751 2 H 0.129668 3 H 0.129019 4 C -0.143338 5 H 0.146464 6 C -0.143335 7 H 0.146464 8 C -0.271752 9 H 0.129668 10 H 0.129019 11 C -0.218683 12 H 0.116735 13 H 0.111872 14 C -0.218683 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 -0.013064 4 C 0.003126 6 C 0.003129 8 C -0.013066 11 C 0.009924 14 C 0.009923 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656743574D+02 E-N=-2.509985810622D+02 KE=-2.116451062911D+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 -0.660292 7 O -0.616116 -0.612697 8 O -0.592618 -0.598276 9 O -0.513315 -0.470839 10 O -0.499024 -0.526552 11 O -0.495648 -0.489370 12 O -0.471690 -0.475182 13 O -0.469722 -0.482289 14 O -0.420035 -0.428991 15 O -0.416567 -0.418345 16 O -0.395617 -0.424624 17 O -0.347982 -0.370220 18 V 0.054553 -0.251926 19 V 0.147603 -0.186538 20 V 0.156825 -0.183983 21 V 0.170526 -0.193606 22 V 0.171476 -0.167400 23 V 0.186963 -0.185632 24 V 0.201820 -0.242794 25 V 0.211610 -0.222570 26 V 0.213827 -0.234879 27 V 0.229082 -0.222715 28 V 0.232403 -0.227688 29 V 0.232736 -0.215901 30 V 0.238326 -0.227060 31 V 0.240660 -0.175084 32 V 0.240770 -0.235250 33 V 0.242219 -0.233326 34 V 0.247344 -0.211121 Total kinetic energy from orbitals=-2.116451062911D+01 Exact polarizability: 57.668 -0.001 38.400 0.000 -2.597 29.442 Approx polarizability: 41.070 -0.001 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 --- -43.2590 -2.4384 -0.8311 -0.0043 0.2565 0.6650 Low frequencies --- 3.2317 170.1300 366.9303 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6163725 2.1082854 5.5104694 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 -- -43.2581 170.1300 366.9303 Red. masses -- 1.6150 1.7783 1.9820 Frc consts -- 0.0018 0.0303 0.1572 IR Inten -- 0.2870 0.0049 1.1683 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.06 -0.08 0.00 0.13 0.04 0.01 -0.03 2 1 0.15 0.11 -0.06 -0.38 -0.01 0.13 0.33 -0.09 -0.04 3 1 -0.01 0.00 -0.18 0.00 0.00 0.41 -0.04 0.01 -0.31 4 6 -0.02 0.00 -0.04 0.00 -0.03 -0.08 0.00 0.07 0.19 5 1 -0.04 0.00 -0.08 0.03 -0.11 -0.23 -0.01 0.18 0.45 6 6 -0.02 0.00 0.04 0.00 -0.03 -0.08 0.00 -0.07 -0.19 7 1 -0.04 0.00 0.08 -0.03 -0.11 -0.23 -0.01 -0.18 -0.45 8 6 0.02 -0.02 0.06 0.08 0.00 0.13 0.04 -0.01 0.03 9 1 0.15 -0.11 0.06 0.38 -0.01 0.13 0.33 0.09 0.04 10 1 -0.01 0.00 0.18 0.00 0.00 0.41 -0.04 -0.01 0.31 11 6 0.00 -0.05 0.14 0.00 0.03 -0.06 -0.05 0.02 0.00 12 1 0.16 -0.33 0.25 0.02 0.19 -0.08 -0.07 0.00 0.00 13 1 -0.17 0.08 0.41 0.02 -0.04 -0.17 -0.05 0.03 0.01 14 6 0.00 0.05 -0.14 0.00 0.03 -0.06 -0.05 -0.02 0.00 15 1 -0.17 -0.08 -0.41 -0.02 -0.04 -0.17 -0.05 -0.03 -0.01 16 1 0.16 0.33 -0.25 -0.02 0.19 -0.08 -0.07 0.00 0.00 4 5 6 A A A Frequencies -- 451.6904 507.7569 680.6424 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 1 0.38 0.01 0.05 0.01 0.27 0.03 0.43 0.07 0.06 3 1 0.15 0.02 -0.10 0.05 -0.11 0.05 -0.02 0.00 -0.25 4 6 0.00 -0.16 -0.01 0.18 0.14 -0.10 -0.07 -0.12 -0.01 5 1 -0.09 -0.18 -0.26 0.06 0.16 -0.20 -0.01 -0.22 -0.20 6 6 0.00 -0.16 -0.01 0.18 -0.14 0.10 -0.07 0.12 0.01 7 1 0.09 -0.18 -0.26 0.06 -0.16 0.20 -0.01 0.22 0.20 8 6 -0.20 0.01 0.06 0.03 -0.15 -0.03 0.06 0.01 -0.09 9 1 -0.38 0.01 0.05 0.01 -0.27 -0.03 0.43 -0.07 -0.06 10 1 -0.15 0.02 -0.10 0.05 0.11 -0.05 -0.02 0.00 0.25 11 6 0.02 0.14 0.00 -0.20 0.19 0.06 -0.02 0.05 0.06 12 1 -0.07 0.28 -0.07 -0.18 0.27 0.05 -0.03 0.30 -0.01 13 1 -0.02 0.01 -0.17 -0.12 0.22 0.06 0.00 -0.07 -0.14 14 6 -0.02 0.14 0.00 -0.20 -0.19 -0.06 -0.02 -0.05 -0.06 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 -- 746.6209 776.8243 910.6709 Red. masses -- 1.2397 1.2224 1.9673 Frc consts -- 0.4072 0.4346 0.9613 IR Inten -- 45.3560 43.5989 1.2586 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 1 -0.19 -0.07 0.00 -0.16 0.12 -0.01 0.26 0.05 0.03 3 1 0.11 0.05 0.24 0.09 -0.04 0.18 -0.20 -0.15 -0.33 4 6 0.00 -0.04 0.01 0.00 -0.04 -0.06 -0.01 -0.06 -0.05 5 1 -0.04 0.02 0.06 -0.02 0.22 0.56 0.08 0.01 0.29 6 6 0.00 -0.04 0.01 0.00 -0.04 -0.06 0.01 -0.06 -0.05 7 1 0.04 0.02 0.06 0.02 0.22 0.56 -0.08 0.01 0.29 8 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.02 0.12 -0.04 0.06 9 1 0.19 -0.07 0.00 0.16 0.12 -0.01 -0.26 0.05 0.03 10 1 -0.11 0.05 0.24 -0.09 -0.04 0.18 0.20 -0.15 -0.33 11 6 0.02 0.04 -0.06 0.01 0.02 0.04 -0.08 0.10 -0.03 12 1 0.22 -0.34 0.11 -0.10 0.13 -0.04 0.15 0.00 0.07 13 1 -0.23 0.19 0.33 0.07 -0.04 -0.10 -0.27 0.09 0.13 14 6 -0.02 0.04 -0.06 -0.01 0.02 0.04 0.08 0.10 -0.03 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 -- 913.0243 939.2887 987.4060 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 1 -0.18 -0.19 0.00 0.08 -0.18 0.01 0.31 0.11 0.08 3 1 0.19 0.10 0.31 -0.07 0.06 -0.10 -0.04 0.29 -0.15 4 6 -0.06 -0.09 0.06 0.03 0.07 0.09 -0.01 0.02 -0.07 5 1 -0.04 -0.12 -0.04 0.02 -0.20 -0.60 -0.01 0.14 0.21 6 6 -0.06 0.09 -0.06 0.03 -0.07 -0.09 0.01 0.02 -0.07 7 1 -0.04 0.12 0.04 0.02 0.20 0.60 0.01 0.14 0.21 8 6 0.12 -0.01 0.03 -0.04 -0.01 -0.02 -0.03 0.07 0.12 9 1 -0.18 0.19 0.00 0.08 0.18 -0.01 -0.31 0.11 0.08 10 1 0.19 -0.10 -0.31 -0.07 -0.06 0.10 0.04 0.29 -0.15 11 6 -0.05 0.10 -0.07 0.01 -0.01 -0.04 0.12 -0.12 -0.07 12 1 -0.06 -0.24 0.02 0.03 -0.13 0.01 0.37 -0.03 0.04 13 1 -0.10 0.28 0.26 0.01 0.05 0.06 -0.01 -0.11 0.00 14 6 -0.05 -0.10 0.07 0.01 0.01 0.04 -0.12 -0.12 -0.07 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 1048.8264 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 1 0.10 -0.03 -0.01 0.08 0.09 0.02 0.27 -0.23 0.09 3 1 -0.15 -0.02 -0.22 0.12 -0.48 0.11 -0.07 0.22 -0.15 4 6 0.05 -0.08 -0.02 0.04 0.14 -0.04 0.01 0.02 -0.11 5 1 0.30 -0.16 0.21 0.21 0.01 -0.03 -0.13 0.21 0.14 6 6 0.05 0.08 0.02 -0.04 0.14 -0.04 0.01 -0.02 0.11 7 1 0.30 0.16 -0.21 -0.21 0.01 -0.03 -0.13 -0.21 -0.14 8 6 -0.13 0.02 0.01 -0.10 -0.08 0.04 0.01 -0.03 -0.14 9 1 0.10 0.03 0.01 -0.08 0.09 0.02 0.27 0.23 -0.09 10 1 -0.15 0.02 0.22 -0.12 -0.48 0.11 -0.07 -0.22 0.15 11 6 0.03 0.11 -0.04 -0.04 -0.02 -0.01 -0.01 -0.04 -0.12 12 1 0.14 -0.08 0.04 0.10 0.00 0.03 0.04 -0.30 -0.01 13 1 0.21 0.32 0.19 -0.31 -0.18 -0.05 -0.23 0.02 0.10 14 6 0.03 -0.11 0.04 0.04 -0.02 -0.01 -0.01 0.04 0.12 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 -- 1117.7037 1143.1407 1157.8390 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 1 -0.05 0.52 -0.01 -0.07 -0.41 -0.03 0.01 0.06 0.02 3 1 0.00 -0.31 0.01 -0.02 0.50 -0.01 -0.01 0.18 -0.01 4 6 0.00 -0.04 0.05 0.02 -0.01 -0.02 0.01 -0.02 0.00 5 1 -0.25 0.07 -0.10 0.12 -0.05 0.04 0.08 -0.05 0.03 6 6 0.00 -0.04 0.05 0.02 0.01 0.02 0.01 0.02 0.00 7 1 0.25 0.07 -0.10 0.12 0.05 -0.04 0.08 0.05 -0.03 8 6 0.02 0.05 -0.02 -0.01 -0.02 0.04 0.00 -0.04 -0.03 9 1 0.06 0.52 -0.01 -0.07 0.41 0.03 0.01 -0.06 -0.02 10 1 0.00 -0.31 0.01 -0.02 -0.50 0.01 -0.01 -0.18 0.01 11 6 -0.02 -0.03 -0.03 -0.01 0.00 0.06 -0.01 -0.06 0.04 12 1 0.17 0.09 0.01 0.04 0.18 0.03 -0.49 -0.20 -0.10 13 1 0.00 0.00 0.00 -0.08 -0.10 -0.07 0.38 0.11 0.01 14 6 0.02 -0.03 -0.03 -0.01 0.00 -0.06 -0.01 0.06 -0.04 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 -- 1164.2744 1173.3466 1177.0888 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 1 0.10 -0.05 0.05 0.04 0.33 -0.02 -0.03 0.45 -0.01 3 1 0.00 -0.27 -0.02 0.01 -0.03 0.04 -0.01 0.24 0.00 4 6 0.01 0.01 -0.02 0.00 0.00 0.02 0.01 -0.03 0.04 5 1 -0.03 0.06 0.04 0.47 -0.32 0.06 0.28 -0.21 0.05 6 6 -0.01 0.01 -0.02 0.00 0.00 0.02 0.01 0.03 -0.04 7 1 0.03 0.06 0.04 -0.47 -0.32 0.06 0.28 0.21 -0.05 8 6 -0.02 0.02 0.06 0.02 -0.04 -0.02 -0.01 -0.08 0.01 9 1 -0.10 -0.05 0.05 -0.04 0.33 -0.02 -0.03 -0.45 0.01 10 1 0.00 -0.27 -0.02 -0.01 -0.03 0.04 -0.01 -0.24 0.00 11 6 -0.03 -0.02 -0.05 0.10 0.03 -0.01 -0.01 -0.04 -0.06 12 1 -0.26 -0.24 -0.08 0.00 -0.02 -0.02 0.06 -0.01 -0.02 13 1 0.42 0.29 0.11 0.16 0.11 0.05 -0.29 -0.12 -0.02 14 6 0.03 -0.02 -0.05 -0.10 0.03 -0.01 -0.01 0.04 0.06 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 -- 1240.6956 1258.4824 1272.6705 Red. masses -- 1.0498 2.3747 1.1174 Frc consts -- 0.9521 2.2159 1.0664 IR Inten -- 2.0796 0.0714 35.4180 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 1 0.00 -0.30 -0.02 0.18 -0.11 0.00 0.41 0.07 -0.02 3 1 0.03 -0.20 0.03 -0.01 -0.25 0.07 0.10 0.11 0.40 4 6 0.01 0.00 -0.01 0.01 0.04 -0.01 0.00 0.02 -0.01 5 1 0.08 -0.04 0.03 -0.45 0.31 -0.14 0.02 0.00 0.00 6 6 -0.01 0.00 -0.01 -0.01 0.04 -0.01 0.00 -0.02 0.01 7 1 -0.08 -0.04 0.03 0.45 0.31 -0.14 0.02 0.00 0.00 8 6 0.00 0.02 -0.03 0.06 -0.11 -0.01 -0.04 0.03 0.03 9 1 0.00 -0.30 -0.02 -0.18 -0.11 0.00 0.41 -0.07 0.02 10 1 -0.03 -0.20 0.03 0.01 -0.25 0.07 0.10 -0.11 -0.40 11 6 0.00 -0.01 0.02 0.19 0.08 0.03 -0.01 0.04 0.01 12 1 0.39 0.34 0.08 -0.01 0.01 -0.02 0.06 -0.25 0.08 13 1 0.22 0.15 0.11 0.02 0.03 0.05 0.07 -0.12 -0.23 14 6 0.00 -0.01 0.02 -0.19 0.08 0.03 -0.01 -0.04 -0.01 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 -- 1277.9465 1281.1602 1287.8744 Red. masses -- 1.1161 1.1260 1.0874 Frc consts -- 1.0740 1.0889 1.0626 IR Inten -- 0.4137 15.9095 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 1 0.28 -0.02 -0.02 0.49 0.02 -0.03 0.02 -0.01 0.00 3 1 0.06 -0.01 0.26 0.12 0.09 0.48 0.01 -0.01 0.02 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 6 -0.03 0.01 0.02 0.05 0.01 -0.03 0.00 -0.01 -0.01 9 1 0.28 0.02 0.02 -0.49 0.02 -0.03 -0.02 -0.01 0.00 10 1 0.06 0.01 -0.26 -0.12 0.09 0.48 -0.01 -0.01 0.02 11 6 0.03 -0.05 -0.01 -0.04 -0.02 0.00 -0.02 0.05 0.02 12 1 -0.17 0.35 -0.15 -0.03 0.01 -0.01 0.29 -0.36 0.19 13 1 -0.14 0.16 0.35 -0.02 0.00 0.01 0.26 -0.15 -0.39 14 6 0.03 0.05 0.01 0.04 -0.02 0.00 0.02 0.05 0.02 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 -- 1300.5479 1322.9228 1339.9963 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3787 5.1777 28.6371 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 1 -0.12 0.34 0.01 0.02 0.14 -0.01 0.04 -0.27 -0.01 3 1 -0.05 0.41 -0.12 -0.01 0.19 0.02 0.00 -0.41 0.01 4 6 0.02 0.03 0.00 0.08 -0.10 0.04 0.00 -0.05 0.01 5 1 -0.19 0.13 -0.07 -0.43 0.24 -0.10 0.14 -0.12 0.07 6 6 0.02 -0.03 0.00 0.08 0.10 -0.04 0.00 -0.05 0.01 7 1 -0.19 -0.13 0.07 -0.43 -0.24 0.10 -0.14 -0.12 0.07 8 6 0.00 0.16 -0.01 -0.02 -0.02 0.01 0.04 0.15 -0.02 9 1 -0.12 -0.34 -0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 10 1 -0.05 -0.41 0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 11 6 0.04 0.08 0.01 -0.06 -0.06 -0.02 0.08 0.00 0.01 12 1 -0.22 -0.03 -0.07 0.28 0.12 0.07 -0.17 -0.15 -0.03 13 1 -0.16 0.02 0.09 0.24 0.12 0.01 -0.26 -0.23 -0.13 14 6 0.04 -0.08 -0.01 -0.06 0.06 0.02 -0.08 0.00 0.01 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 -- 1358.4528 1786.2595 2655.9747 Red. masses -- 1.8087 8.9570 1.0760 Frc consts -- 1.9665 16.8385 4.4722 IR Inten -- 3.8542 0.5646 1.1736 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 1 0.01 -0.11 0.00 0.00 0.07 0.03 0.01 0.00 0.28 3 1 -0.03 -0.18 -0.02 -0.01 0.21 -0.11 -0.19 -0.01 0.04 4 6 0.06 -0.10 0.04 0.59 -0.06 0.03 0.00 0.00 0.00 5 1 -0.27 0.14 -0.05 0.12 0.24 -0.09 0.01 0.01 -0.01 6 6 0.06 0.10 -0.04 -0.59 -0.06 0.03 0.00 0.00 0.00 7 1 -0.27 -0.14 0.05 -0.12 0.24 -0.09 0.01 -0.01 0.01 8 6 -0.06 -0.09 0.02 0.05 0.02 -0.01 0.01 0.00 0.02 9 1 0.01 0.11 0.00 0.00 0.07 0.03 0.01 0.00 -0.28 10 1 -0.03 0.18 0.02 0.01 0.21 -0.11 -0.19 0.01 -0.04 11 6 0.08 0.06 0.03 0.01 0.00 0.00 0.00 -0.02 0.05 12 1 -0.32 -0.17 -0.07 -0.01 -0.01 0.00 0.15 -0.10 -0.42 13 1 -0.35 -0.23 -0.10 -0.02 -0.01 -0.01 -0.15 0.33 -0.22 14 6 0.08 -0.06 -0.03 -0.01 0.00 0.00 0.00 0.02 -0.05 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 -- 2667.1407 2675.5294 2688.3139 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5774 7.1251 94.2650 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 1 0.03 0.00 0.49 0.03 0.00 0.46 0.02 0.00 0.23 3 1 -0.37 -0.01 0.09 -0.39 -0.01 0.09 -0.23 -0.01 0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.03 -0.01 0.03 0.04 -0.01 0.02 0.02 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.03 -0.01 0.03 -0.04 0.01 -0.02 0.02 -0.01 8 6 -0.03 0.00 -0.04 0.03 0.00 0.04 -0.02 0.00 -0.02 9 1 -0.03 0.00 0.49 0.03 0.00 -0.46 -0.02 0.00 0.23 10 1 0.37 -0.01 0.09 -0.39 0.01 -0.09 0.23 -0.01 0.06 11 6 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 0.02 -0.05 12 1 0.09 -0.05 -0.24 -0.07 0.05 0.20 -0.15 0.10 0.39 13 1 -0.07 0.16 -0.10 0.09 -0.21 0.14 0.16 -0.35 0.23 14 6 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 0.02 -0.05 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 -- 2739.9561 2741.0045 2741.6130 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6468 43.8345 35.2425 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 1 0.00 0.00 0.04 0.00 0.00 0.45 0.00 0.00 0.16 3 1 0.11 0.01 -0.03 0.51 0.02 -0.16 0.12 0.00 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.01 0.00 0.01 0.02 -0.01 0.01 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 0.00 0.01 -0.02 0.01 -0.01 0.01 -0.01 8 6 -0.01 -0.01 0.00 -0.04 0.00 0.02 0.01 -0.01 -0.01 9 1 0.00 0.00 -0.04 0.00 0.00 -0.45 0.00 0.00 0.16 10 1 0.11 -0.01 0.03 0.51 -0.02 0.16 -0.12 0.00 -0.04 11 6 -0.03 0.03 0.01 0.00 -0.01 -0.01 0.02 -0.03 -0.01 12 1 0.15 -0.08 -0.45 -0.03 0.02 0.09 -0.15 0.08 0.45 13 1 0.16 -0.38 0.29 -0.02 0.04 -0.04 -0.15 0.35 -0.27 14 6 -0.03 -0.03 -0.01 0.00 0.01 0.01 -0.02 -0.03 -0.01 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 -- 2742.4824 2755.2088 2768.3253 Red. masses -- 1.0472 1.0695 1.0802 Frc consts -- 4.6405 4.7835 4.8772 IR Inten -- 14.2211 73.0368 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 1 0.00 0.00 0.43 0.00 0.00 0.05 0.00 0.00 0.00 3 1 0.50 0.01 -0.15 -0.01 0.00 0.00 0.07 0.00 -0.02 4 6 0.00 0.01 0.00 0.03 0.04 -0.02 -0.03 -0.04 0.02 5 1 -0.03 -0.04 0.02 -0.39 -0.54 0.22 0.39 0.54 -0.22 6 6 0.00 0.01 0.00 0.03 -0.04 0.02 0.03 -0.04 0.02 7 1 0.03 -0.04 0.02 -0.39 0.54 -0.22 -0.39 0.54 -0.22 8 6 0.04 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 0.00 9 1 0.00 0.00 0.43 0.00 0.00 -0.05 0.00 0.00 0.00 10 1 -0.49 0.02 -0.15 -0.01 0.00 0.00 -0.07 0.00 -0.02 11 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.02 -0.11 0.00 0.00 0.00 0.01 0.00 -0.02 13 1 0.05 -0.13 0.10 0.00 -0.01 0.00 0.01 -0.01 0.01 14 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 391.58150 392.26208 699.44795 X 0.00103 1.00000 0.00000 Y 0.99999 -0.00103 -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 1351.43 1420.66 1423.63 1509.03 1546.96 1608.12 1644.72 1665.87 1675.13 1688.18 1693.57 1785.08 1810.67 1831.09 1838.68 1843.30 1852.96 1871.20 1903.39 1927.95 1954.51 2570.03 3821.35 3837.42 3849.49 3867.88 3942.18 3943.69 3944.56 3945.82 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 0.631279D-49 -49.199779 -113.286677 Total V=0 0.110884D+14 13.044869 30.036921 Vib (Bot) 0.184077D-61 -61.734999 -142.150089 Vib (Bot) 1 0.118449D+01 0.073532 0.169313 Vib (Bot) 2 0.497205D+00 -0.303465 -0.698753 Vib (Bot) 3 0.379135D+00 -0.421206 -0.969862 Vib (Bot) 4 0.321450D+00 -0.492887 -1.134915 Vib (V=0) 0.323332D+01 0.509648 1.173509 Vib (V=0) 1 0.178570D+01 0.251808 0.579809 Vib (V=0) 2 0.120513D+01 0.081035 0.186590 Vib (V=0) 3 0.112749D+01 0.052113 0.119994 Vib (V=0) 4 0.109442D+01 0.039182 0.090220 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117334D+06 5.069423 11.672779 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095539 -0.000017513 -0.000001397 2 1 -0.000004957 0.000018071 0.000015482 3 1 0.000051730 -0.000000761 -0.000024449 4 6 -0.000061331 -0.000050938 0.000009603 5 1 0.000017019 0.000024786 -0.000000186 6 6 0.000061145 -0.000051434 0.000009824 7 1 -0.000016982 0.000024729 -0.000000166 8 6 0.000095341 -0.000016930 -0.000002059 9 1 0.000004953 0.000018033 0.000015799 10 1 -0.000051471 -0.000000836 -0.000024345 11 6 -0.000025197 0.000036902 0.000010566 12 1 0.000003592 -0.000001283 -0.000015994 13 1 -0.000004355 -0.000009305 0.000006294 14 6 0.000025364 0.000037333 0.000010869 15 1 0.000004336 -0.000009418 0.000006253 16 1 -0.000003649 -0.000001434 -0.000016091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095539 RMS 0.000031077 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068253 RMS 0.000016236 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: D40 D43 D39 D37 D38 1 0.24197 0.23750 0.23750 0.23504 0.23504 D42 D36 D41 D35 D31 1 0.23303 0.23057 0.23057 0.22811 -0.16981 Angle between quadratic step and forces= 58.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010943 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 2.09926 0.00002 0.00000 0.00006 0.00006 2.09931 R2 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R3 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R4 2.91024 -0.00003 0.00000 -0.00014 -0.00014 2.91010 R5 2.04905 0.00003 0.00000 0.00011 0.00011 2.04916 R6 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 R7 2.04905 0.00003 0.00000 0.00011 0.00011 2.04916 R8 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R9 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 R10 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R11 2.91024 -0.00003 0.00000 -0.00013 -0.00013 2.91011 R12 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R13 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R14 2.91161 -0.00005 0.00000 -0.00011 -0.00011 2.91150 R15 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R16 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 A1 1.85024 0.00000 0.00000 0.00005 0.00005 1.85029 A2 1.89650 -0.00001 0.00000 -0.00015 -0.00015 1.89635 A3 1.91130 0.00001 0.00000 0.00020 0.00020 1.91149 A4 1.93876 0.00000 0.00000 -0.00004 -0.00004 1.93872 A5 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91277 A6 1.95125 0.00001 0.00000 0.00005 0.00005 1.95130 A7 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 A8 2.09102 0.00000 0.00000 -0.00005 -0.00005 2.09098 A9 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A10 2.15210 0.00000 0.00000 0.00004 0.00004 2.15213 A11 2.09103 0.00000 0.00000 -0.00004 -0.00004 2.09098 A12 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 A13 1.89649 -0.00001 0.00000 -0.00016 -0.00016 1.89633 A14 1.93875 0.00000 0.00000 -0.00004 -0.00004 1.93871 A15 1.95126 0.00001 0.00000 0.00006 0.00006 1.95133 A16 1.85024 0.00000 0.00000 0.00004 0.00004 1.85028 A17 1.91130 0.00001 0.00000 0.00019 0.00019 1.91149 A18 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91277 A19 1.89400 0.00000 0.00000 0.00000 0.00000 1.89400 A20 1.90171 0.00001 0.00000 0.00007 0.00007 1.90178 A21 2.00239 -0.00001 0.00000 -0.00003 -0.00003 2.00236 A22 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A23 1.89689 0.00001 0.00000 0.00001 0.00001 1.89690 A24 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A25 2.00240 -0.00001 0.00000 -0.00002 -0.00002 2.00237 A26 1.90171 0.00001 0.00000 0.00006 0.00006 1.90177 A27 1.89400 0.00000 0.00000 0.00001 0.00001 1.89400 A28 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A29 1.89688 0.00000 0.00000 0.00001 0.00001 1.89690 A30 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 D1 1.75175 -0.00001 0.00000 -0.00040 -0.00040 1.75135 D2 -1.38623 0.00000 0.00000 -0.00013 -0.00013 -1.38636 D3 -0.27712 0.00000 0.00000 -0.00034 -0.00034 -0.27746 D4 2.86809 0.00000 0.00000 -0.00007 -0.00007 2.86802 D5 -2.41997 0.00000 0.00000 -0.00023 -0.00023 -2.42020 D6 0.72524 0.00001 0.00000 0.00004 0.00004 0.72528 D7 -2.74174 -0.00001 0.00000 -0.00012 -0.00012 -2.74186 D8 -0.73617 0.00000 0.00000 -0.00009 -0.00009 -0.73626 D9 1.41652 -0.00001 0.00000 -0.00012 -0.00012 1.41640 D10 -0.71894 0.00000 0.00000 -0.00001 -0.00001 -0.71894 D11 1.28663 0.00001 0.00000 0.00003 0.00003 1.28666 D12 -2.84386 0.00000 0.00000 -0.00001 -0.00001 -2.84387 D13 1.43859 0.00000 0.00000 -0.00009 -0.00009 1.43850 D14 -2.83902 0.00000 0.00000 -0.00005 -0.00005 -2.83908 D15 -0.68633 -0.00001 0.00000 -0.00009 -0.00009 -0.68642 D16 3.13773 -0.00001 0.00000 -0.00029 -0.00029 3.13744 D17 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.13772 0.00001 0.00000 0.00030 0.00030 -3.13743 D20 1.38625 0.00000 0.00000 0.00015 0.00015 1.38640 D21 -2.86808 0.00000 0.00000 0.00008 0.00008 -2.86800 D22 -0.72522 -0.00001 0.00000 -0.00002 -0.00002 -0.72524 D23 -1.75172 0.00001 0.00000 0.00043 0.00043 -1.75129 D24 0.27714 0.00000 0.00000 0.00036 0.00036 0.27750 D25 2.42000 0.00000 0.00000 0.00025 0.00025 2.42026 D26 0.68623 0.00001 0.00000 -0.00001 -0.00001 0.68622 D27 2.83892 0.00000 0.00000 -0.00005 -0.00005 2.83887 D28 -1.43870 0.00000 0.00000 -0.00001 -0.00001 -1.43871 D29 -1.41663 0.00001 0.00000 0.00002 0.00002 -1.41660 D30 0.73607 0.00000 0.00000 -0.00002 -0.00002 0.73605 D31 2.74164 0.00001 0.00000 0.00002 0.00002 2.74165 D32 2.84376 0.00000 0.00000 -0.00009 -0.00009 2.84367 D33 -1.28673 -0.00001 0.00000 -0.00013 -0.00013 -1.28685 D34 0.71884 0.00000 0.00000 -0.00009 -0.00009 0.71875 D35 0.00007 0.00000 0.00000 0.00007 0.00007 0.00014 D36 -2.14620 0.00000 0.00000 0.00004 0.00004 -2.14616 D37 2.12342 0.00000 0.00000 0.00007 0.00007 2.12349 D38 -2.12328 0.00000 0.00000 0.00008 0.00008 -2.12320 D39 2.01364 0.00000 0.00000 0.00005 0.00005 2.01369 D40 0.00007 0.00000 0.00000 0.00008 0.00008 0.00015 D41 2.14634 0.00000 0.00000 0.00010 0.00010 2.14644 D42 0.00007 0.00000 0.00000 0.00007 0.00007 0.00014 D43 -2.01349 0.00000 0.00000 0.00010 0.00010 -2.01339 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000411 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-4.868089D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 -DE/DX = 0.0 ! ! R2 R(1,3) 1.106 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R4 R(1,11) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0843 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3377 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0843 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5003 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1109 -DE/DX = 0.0 ! ! R10 R(8,10) 1.106 -DE/DX = 0.0001 ! ! R11 R(8,14) 1.54 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1076 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1057 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5408 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.1057 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0109 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6614 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.5094 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0827 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.5988 -DE/DX = 0.0 ! ! A6 A(4,1,11) 111.7983 -DE/DX = 0.0 ! ! A7 A(1,4,5) 116.8869 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.8068 -DE/DX = 0.0 ! ! A9 A(5,4,6) 123.306 -DE/DX = 0.0 ! ! A10 A(4,6,7) 123.306 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.8069 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.8867 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.6611 -DE/DX = 0.0 ! ! A14 A(6,8,10) 111.0825 -DE/DX = 0.0 ! ! A15 A(6,8,14) 111.7992 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.0109 -DE/DX = 0.0 ! ! A17 A(9,8,14) 109.5092 -DE/DX = 0.0 ! ! A18 A(10,8,14) 109.5987 -DE/DX = 0.0 ! ! A19 A(1,11,12) 108.518 -DE/DX = 0.0 ! ! A20 A(1,11,13) 108.96 -DE/DX = 0.0 ! ! A21 A(1,11,14) 114.7288 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9343 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.6836 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.6461 -DE/DX = 0.0 ! ! A25 A(8,14,11) 114.729 -DE/DX = 0.0 ! ! A26 A(8,14,15) 108.9597 -DE/DX = 0.0 ! ! A27 A(8,14,16) 108.518 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6461 -DE/DX = 0.0 ! ! A29 A(11,14,16) 108.6834 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9343 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 100.3676 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -79.4251 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -15.8777 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 164.3297 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) -138.6543 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) 41.553 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -157.0901 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -42.1796 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 81.1608 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) -41.1921 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) 73.7184 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -162.9412 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) 82.4253 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) -162.6641 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -39.3238 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 179.7788 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0005 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -179.7782 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 79.4263 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -164.3289 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -41.5519 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -100.3659 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 15.8789 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 138.6559 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 39.318 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) 162.6582 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) -82.4312 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -81.1666 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 42.1736 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 157.0841 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 162.9356 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -73.7241 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) 41.1864 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) 0.004 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) -122.9683 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) 121.6631 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -121.6549 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 115.3728 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0042 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) 122.9765 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0042 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 13:23:33 2017.