Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8472. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 25-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Transition_state\cyclohexene_pdt_opt_1_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.70079 -1.1939 0.31203 H 1.24924 -2.10776 0.02131 H 0.616 -1.21934 1.41553 C -0.70108 -1.19364 -0.31217 H -1.2496 -2.10748 -0.02142 H -0.6164 -1.21874 -1.41567 C 0.66722 1.30699 -0.04388 C -0.66687 1.30709 0.04383 H 1.23723 2.23338 -0.08516 H -1.23666 2.23364 0.08509 C -1.49048 0.05439 0.11452 H -2.39472 0.15831 -0.51708 H -1.85791 -0.06973 1.15509 C 1.49045 0.0541 -0.11435 H 1.85795 -0.07015 -1.15492 H 2.39468 0.15773 0.51731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1047 estimate D2E/DX2 ! ! R2 R(1,3) 1.1071 estimate D2E/DX2 ! ! R3 R(1,4) 1.5346 estimate D2E/DX2 ! ! R4 R(1,14) 1.5372 estimate D2E/DX2 ! ! R5 R(4,5) 1.1048 estimate D2E/DX2 ! ! R6 R(4,6) 1.107 estimate D2E/DX2 ! ! R7 R(4,11) 1.5371 estimate D2E/DX2 ! ! R8 R(7,8) 1.337 estimate D2E/DX2 ! ! R9 R(7,9) 1.0885 estimate D2E/DX2 ! ! R10 R(7,14) 1.5008 estimate D2E/DX2 ! ! R11 R(8,10) 1.0885 estimate D2E/DX2 ! ! R12 R(8,11) 1.5009 estimate D2E/DX2 ! ! R13 R(11,12) 1.1079 estimate D2E/DX2 ! ! R14 R(11,13) 1.1105 estimate D2E/DX2 ! ! R15 R(14,15) 1.1105 estimate D2E/DX2 ! ! R16 R(14,16) 1.1079 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.3395 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.2815 estimate D2E/DX2 ! ! A3 A(2,1,14) 110.095 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.6025 estimate D2E/DX2 ! ! A5 A(3,1,14) 109.5415 estimate D2E/DX2 ! ! A6 A(4,1,14) 110.8748 estimate D2E/DX2 ! ! A7 A(1,4,5) 110.2659 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.6082 estimate D2E/DX2 ! ! A9 A(1,4,11) 110.8779 estimate D2E/DX2 ! ! A10 A(5,4,6) 106.3531 estimate D2E/DX2 ! ! A11 A(5,4,11) 110.0945 estimate D2E/DX2 ! ! A12 A(6,4,11) 109.5355 estimate D2E/DX2 ! ! A13 A(8,7,9) 121.666 estimate D2E/DX2 ! ! A14 A(8,7,14) 123.4001 estimate D2E/DX2 ! ! A15 A(9,7,14) 114.9273 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.6602 estimate D2E/DX2 ! ! A17 A(7,8,11) 123.4085 estimate D2E/DX2 ! ! A18 A(10,8,11) 114.9246 estimate D2E/DX2 ! ! A19 A(4,11,8) 112.506 estimate D2E/DX2 ! ! A20 A(4,11,12) 109.6981 estimate D2E/DX2 ! ! A21 A(4,11,13) 109.8332 estimate D2E/DX2 ! ! A22 A(8,11,12) 110.0448 estimate D2E/DX2 ! ! A23 A(8,11,13) 108.6016 estimate D2E/DX2 ! ! A24 A(12,11,13) 105.9403 estimate D2E/DX2 ! ! A25 A(1,14,7) 112.5178 estimate D2E/DX2 ! ! A26 A(1,14,15) 109.8199 estimate D2E/DX2 ! ! A27 A(1,14,16) 109.6992 estimate D2E/DX2 ! ! A28 A(7,14,15) 108.5974 estimate D2E/DX2 ! ! A29 A(7,14,16) 110.0505 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9382 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 56.2727 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.4807 estimate D2E/DX2 ! ! D3 D(2,1,4,11) 178.4683 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.4699 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -177.2232 estimate D2E/DX2 ! ! D6 D(3,1,4,11) 61.7258 estimate D2E/DX2 ! ! D7 D(14,1,4,5) 178.4775 estimate D2E/DX2 ! ! D8 D(14,1,4,6) 61.7241 estimate D2E/DX2 ! ! D9 D(14,1,4,11) -59.3269 estimate D2E/DX2 ! ! D10 D(2,1,14,7) 166.5306 estimate D2E/DX2 ! ! D11 D(2,1,14,15) 45.4398 estimate D2E/DX2 ! ! D12 D(2,1,14,16) -70.6052 estimate D2E/DX2 ! ! D13 D(3,1,14,7) -76.8715 estimate D2E/DX2 ! ! D14 D(3,1,14,15) 162.0377 estimate D2E/DX2 ! ! D15 D(3,1,14,16) 45.9927 estimate D2E/DX2 ! ! D16 D(4,1,14,7) 44.2171 estimate D2E/DX2 ! ! D17 D(4,1,14,15) -76.8737 estimate D2E/DX2 ! ! D18 D(4,1,14,16) 167.0813 estimate D2E/DX2 ! ! D19 D(1,4,11,8) 44.2385 estimate D2E/DX2 ! ! D20 D(1,4,11,12) 167.0863 estimate D2E/DX2 ! ! D21 D(1,4,11,13) -76.8591 estimate D2E/DX2 ! ! D22 D(5,4,11,8) 166.5339 estimate D2E/DX2 ! ! D23 D(5,4,11,12) -70.6182 estimate D2E/DX2 ! ! D24 D(5,4,11,13) 45.4364 estimate D2E/DX2 ! ! D25 D(6,4,11,8) -76.8554 estimate D2E/DX2 ! ! D26 D(6,4,11,12) 45.9924 estimate D2E/DX2 ! ! D27 D(6,4,11,13) 162.047 estimate D2E/DX2 ! ! D28 D(9,7,8,10) -0.469 estimate D2E/DX2 ! ! D29 D(9,7,8,11) -179.48 estimate D2E/DX2 ! ! D30 D(14,7,8,10) -179.4886 estimate D2E/DX2 ! ! D31 D(14,7,8,11) 1.5004 estimate D2E/DX2 ! ! D32 D(8,7,14,1) -15.9355 estimate D2E/DX2 ! ! D33 D(8,7,14,15) 105.852 estimate D2E/DX2 ! ! D34 D(8,7,14,16) -138.6023 estimate D2E/DX2 ! ! D35 D(9,7,14,1) 164.9847 estimate D2E/DX2 ! ! D36 D(9,7,14,15) -73.2278 estimate D2E/DX2 ! ! D37 D(9,7,14,16) 42.3179 estimate D2E/DX2 ! ! D38 D(7,8,11,4) -15.9565 estimate D2E/DX2 ! ! D39 D(7,8,11,12) -138.6096 estimate D2E/DX2 ! ! D40 D(7,8,11,13) 105.843 estimate D2E/DX2 ! ! D41 D(10,8,11,4) 164.9717 estimate D2E/DX2 ! ! D42 D(10,8,11,12) 42.3186 estimate D2E/DX2 ! ! D43 D(10,8,11,13) -73.2287 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700789 -1.193903 0.312028 2 1 0 1.249243 -2.107759 0.021314 3 1 0 0.615997 -1.219338 1.415534 4 6 0 -0.701077 -1.193638 -0.312168 5 1 0 -1.249596 -2.107484 -0.021420 6 1 0 -0.616403 -1.218739 -1.415671 7 6 0 0.667221 1.306991 -0.043881 8 6 0 -0.666870 1.307087 0.043831 9 1 0 1.237225 2.233376 -0.085162 10 1 0 -1.236664 2.233637 0.085088 11 6 0 -1.490477 0.054389 0.114520 12 1 0 -2.394716 0.158305 -0.517080 13 1 0 -1.857906 -0.069725 1.155090 14 6 0 1.490446 0.054100 -0.114345 15 1 0 1.857950 -0.070152 -1.154920 16 1 0 2.394683 0.157725 0.517310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104739 0.000000 3 H 1.107051 1.770351 0.000000 4 C 1.534552 2.179582 2.172625 0.000000 5 H 2.179408 2.499204 2.516759 1.104772 0.000000 6 H 2.172684 2.517125 3.087804 1.107031 1.770519 7 C 2.526315 3.464609 2.918022 2.863104 3.915780 8 C 2.863105 3.915759 3.148038 2.526169 3.464552 9 H 3.491671 4.342457 3.815658 3.943726 5.003140 10 H 3.943762 5.003151 4.138294 3.491544 4.342447 11 C 2.529603 3.491366 2.784286 1.537136 2.179495 12 H 3.478223 4.324737 3.833704 2.176730 2.586654 13 H 2.919152 3.885023 2.740372 2.180431 2.430366 14 C 1.537161 2.179499 2.174129 2.529576 3.491262 15 H 2.180315 2.430204 3.077387 2.919087 3.884892 16 H 2.176767 2.586593 2.422155 3.478210 4.324601 6 7 8 9 10 6 H 0.000000 7 C 3.147826 0.000000 8 C 2.917617 1.336971 0.000000 9 H 4.138030 1.088484 2.121374 0.000000 10 H 3.815220 2.121340 1.088514 2.479740 0.000000 11 C 2.174016 2.499953 1.500859 3.496887 2.194176 12 H 2.422006 3.304369 2.149366 4.205172 2.451672 13 H 3.077397 3.115950 2.132856 4.052448 2.614636 14 C 2.784310 1.500800 2.499802 2.194132 3.496753 15 H 2.740377 2.132784 3.115848 2.614560 4.052370 16 H 3.833759 2.149389 3.304288 2.451736 4.205105 11 12 13 14 15 11 C 0.000000 12 H 1.107865 0.000000 13 H 1.110493 1.770964 0.000000 14 C 2.989696 3.907370 3.583052 0.000000 15 H 3.583148 4.306298 4.375355 1.110538 0.000000 16 H 3.907350 4.899827 4.306160 1.107868 1.770978 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700793 -1.193901 -0.312028 2 1 0 -1.249250 -2.107755 -0.021314 3 1 0 -0.616001 -1.219336 -1.415534 4 6 0 0.701073 -1.193640 0.312168 5 1 0 1.249589 -2.107488 0.021420 6 1 0 0.616399 -1.218741 1.415671 7 6 0 -0.667217 1.306993 0.043881 8 6 0 0.666874 1.307085 -0.043831 9 1 0 -1.237218 2.233380 0.085162 10 1 0 1.236671 2.233633 -0.085088 11 6 0 1.490477 0.054384 -0.114520 12 1 0 2.394717 0.158297 0.517080 13 1 0 1.857906 -0.069731 -1.155090 14 6 0 -1.490446 0.054105 0.114345 15 1 0 -1.857950 -0.070146 1.154920 16 1 0 -2.394682 0.157733 -0.517310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7113000 4.5415398 2.5448640 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.324306421174 -2.256145473206 -0.589647753359 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 -2.360739895682 -3.983079666411 -0.040277910363 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 -1.164072919280 -2.304211178663 -2.674971879355 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 1.324836395445 -2.255653313902 0.589911739884 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 2.361381466157 -3.982575353606 0.040477646199 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 1.164825570559 -2.303086809021 2.675230196701 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 -1.260856719831 2.469859067783 0.082922784870 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 C8 Shell 8 SP 6 bf 17 - 20 1.260209907093 2.470032280024 -0.082828873698 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 -2.338002479423 4.220476515548 0.160932569362 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.336970215315 4.220954525570 -0.160793304762 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 2.816593877117 0.102771069611 -0.216411724305 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 4.525358584617 0.299138291528 0.977139301225 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 3.510933297389 -0.131772658454 -2.182804046402 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -2.816534217850 0.102243264303 0.216080447098 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 -3.511016894439 -0.132556727889 2.182482217825 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -4.525293870017 0.298071693716 -0.977574513370 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 146.4429892434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618505251754E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9997 ********************************************************************** 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 -- -1.07421 -0.94992 -0.94373 -0.78955 -0.76555 Alpha occ. eigenvalues -- -0.64370 -0.61395 -0.55263 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47827 -0.47267 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40129 -0.34559 Alpha virt. eigenvalues -- 0.05573 0.15171 0.15377 0.16946 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07421 -0.94992 -0.94373 -0.78955 -0.76555 1 1 C 1S 0.37253 0.22607 -0.36368 -0.20708 -0.36619 2 1PX 0.04602 -0.15037 -0.06381 -0.15562 0.16482 3 1PY 0.07607 0.07424 0.06404 0.15980 0.05115 4 1PZ 0.04221 0.00834 -0.02668 0.00495 0.11796 5 2 H 1S 0.13758 0.11133 -0.18061 -0.12500 -0.22126 6 3 H 1S 0.15404 0.08929 -0.15314 -0.10279 -0.22759 7 4 C 1S 0.37255 -0.22677 -0.36320 -0.20705 0.36625 8 1PX -0.04603 -0.15024 0.06410 0.15559 0.16478 9 1PY 0.07606 -0.07417 0.06421 0.15983 -0.05109 10 1PZ -0.04222 0.00840 0.02668 -0.00496 0.11795 11 5 H 1S 0.13759 -0.11166 -0.18038 -0.12500 0.22125 12 6 H 1S 0.15405 -0.08960 -0.15292 -0.10275 0.22762 13 7 C 1S 0.33874 0.20552 0.45351 -0.18038 0.25641 14 1PX 0.06330 -0.16350 0.13835 -0.22763 -0.18872 15 1PY -0.09562 -0.08119 0.05790 -0.17472 0.01222 16 1PZ -0.00417 0.00984 -0.00668 0.01882 0.04219 17 8 C 1S 0.33874 -0.20462 0.45388 -0.18042 -0.25646 18 1PX -0.06328 -0.16380 -0.13806 0.22763 -0.18870 19 1PY -0.09562 0.08127 0.05774 -0.17467 -0.01229 20 1PZ 0.00417 0.00986 0.00665 -0.01884 0.04220 21 9 H 1S 0.10637 0.10356 0.19797 -0.09724 0.18342 22 10 H 1S 0.10636 -0.10317 0.19816 -0.09727 -0.18345 23 11 C 1S 0.35174 -0.47039 0.01485 0.37328 -0.06236 24 1PX -0.09828 -0.01248 -0.01793 0.14533 -0.01420 25 1PY -0.01022 -0.00194 0.18623 0.02903 -0.26155 26 1PZ 0.01707 -0.01388 -0.01429 -0.02721 0.08794 27 12 H 1S 0.12826 -0.22266 0.00428 0.22804 -0.01976 28 13 H 1S 0.13932 -0.20670 -0.00127 0.20595 -0.06223 29 14 C 1S 0.35175 0.47040 0.01394 0.37330 0.06231 30 1PX 0.09829 -0.01245 0.01793 -0.14534 -0.01423 31 1PY -0.01019 0.00229 0.18627 0.02900 0.26155 32 1PZ -0.01704 -0.01382 0.01431 0.02719 0.08791 33 15 H 1S 0.13933 0.20669 -0.00168 0.20594 0.06218 34 16 H 1S 0.12825 0.22265 0.00384 0.22806 0.01972 6 7 8 9 10 O O O O O Eigenvalues -- -0.64370 -0.61395 -0.55263 -0.52877 -0.50813 1 1 C 1S -0.13323 0.01381 -0.12676 -0.00855 0.04564 2 1PX -0.06076 -0.12892 0.14906 0.20591 0.30953 3 1PY 0.05481 -0.26610 0.16444 -0.14197 0.02841 4 1PZ 0.29149 -0.03611 -0.23894 0.26227 -0.05544 5 2 H 1S -0.02326 0.19013 -0.25645 0.05750 -0.11956 6 3 H 1S -0.25367 0.03039 0.11170 -0.17188 0.07838 7 4 C 1S 0.13323 0.01393 0.12674 -0.00854 0.04560 8 1PX -0.06080 0.12894 0.14902 -0.20594 -0.30954 9 1PY -0.05452 -0.26608 -0.16451 -0.14218 0.02842 10 1PZ 0.29152 0.03641 -0.23898 -0.26209 0.05542 11 5 H 1S 0.02308 0.19013 0.25647 0.05757 -0.11960 12 6 H 1S 0.25368 0.03061 -0.11176 -0.17180 0.07833 13 7 C 1S -0.25454 0.01568 -0.14196 0.00066 0.00379 14 1PX 0.17422 -0.18378 0.06966 -0.06674 -0.46466 15 1PY -0.10010 0.36174 -0.11023 -0.01719 -0.04186 16 1PZ 0.06535 0.01102 -0.15670 0.08703 0.01304 17 8 C 1S 0.25453 0.01581 0.14196 0.00068 0.00380 18 1PX 0.17408 0.18381 0.06966 0.06677 0.46468 19 1PY 0.09988 0.36182 0.11031 -0.01708 -0.04185 20 1PZ 0.06537 -0.01092 -0.15669 -0.08700 -0.01309 21 9 H 1S -0.23667 0.27337 -0.17099 0.01762 0.16184 22 10 H 1S 0.23648 0.27350 0.17103 0.01770 0.16179 23 11 C 1S -0.16409 0.00405 -0.11727 0.00856 -0.02499 24 1PX -0.11786 0.31386 -0.20622 -0.04362 -0.11102 25 1PY 0.16417 -0.00014 -0.06494 0.06034 0.30160 26 1PZ 0.19091 -0.01214 -0.25310 -0.44364 0.10589 27 12 H 1S -0.05873 0.16971 -0.28159 -0.20086 -0.01258 28 13 H 1S -0.22970 0.08163 0.06686 0.28342 -0.13602 29 14 C 1S 0.16407 0.00413 0.11730 0.00857 -0.02500 30 1PX -0.11762 -0.31396 -0.20627 0.04369 0.11086 31 1PY -0.16422 -0.00032 0.06489 0.06030 0.30158 32 1PZ 0.19080 0.01231 -0.25313 0.44365 -0.10586 33 15 H 1S 0.22959 0.08182 -0.06685 0.28341 -0.13599 34 16 H 1S 0.05865 0.16972 0.28164 -0.20093 -0.01256 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47827 -0.47267 -0.41843 -0.41194 1 1 C 1S 0.06604 0.01056 0.04028 0.03226 -0.00503 2 1PX 0.09554 0.15581 -0.00843 0.27642 0.36238 3 1PY 0.39101 -0.03109 0.28882 -0.04184 -0.00620 4 1PZ 0.08588 -0.31715 0.03471 0.39002 -0.24479 5 2 H 1S -0.23247 -0.09866 -0.15566 0.01627 -0.20818 6 3 H 1S -0.02934 0.24696 -0.01069 -0.29071 0.23065 7 4 C 1S 0.06604 -0.01057 -0.04022 0.03222 -0.00503 8 1PX -0.09572 0.15580 -0.00858 -0.27647 -0.36233 9 1PY 0.39098 0.03127 -0.28862 -0.04209 -0.00621 10 1PZ -0.08583 -0.31733 0.03479 -0.38996 0.24474 11 5 H 1S -0.23254 0.09858 0.15548 0.01636 -0.20815 12 6 H 1S -0.02923 -0.24708 0.01073 -0.29072 0.23058 13 7 C 1S -0.07103 -0.03472 0.04216 -0.00506 -0.02503 14 1PX -0.04361 0.03527 -0.00534 0.11826 0.23171 15 1PY 0.33667 -0.07416 -0.28127 0.00769 0.03079 16 1PZ 0.00836 0.26869 -0.01404 -0.06572 0.00298 17 8 C 1S -0.07106 0.03470 -0.04222 -0.00507 -0.02502 18 1PX 0.04352 0.03534 -0.00538 -0.11825 -0.23170 19 1PY 0.33641 0.07429 0.28146 0.00733 0.03063 20 1PZ -0.00842 0.26868 -0.01398 0.06570 -0.00277 21 9 H 1S 0.19572 -0.07679 -0.16551 -0.05344 -0.10152 22 10 H 1S 0.19552 0.07690 0.16561 -0.05368 -0.10159 23 11 C 1S 0.01583 -0.01655 -0.09649 0.01739 -0.03027 24 1PX -0.04412 -0.01478 0.45973 0.16617 0.29126 25 1PY -0.32308 -0.09609 0.00656 0.00892 0.07687 26 1PZ -0.03193 0.35507 -0.04856 0.24070 -0.11473 27 12 H 1S -0.05392 0.12924 0.21917 0.23894 0.13750 28 13 H 1S 0.04757 -0.25437 0.09900 -0.14017 0.15118 29 14 C 1S 0.01577 0.01658 0.09650 0.01734 -0.03030 30 1PX 0.04399 -0.01477 0.45963 -0.16624 -0.29141 31 1PY -0.32323 0.09590 -0.00654 0.00861 0.07675 32 1PZ 0.03176 0.35508 -0.04870 -0.24065 0.11476 33 15 H 1S 0.04749 0.25437 -0.09910 -0.14010 0.15125 34 16 H 1S -0.05375 -0.12929 -0.21903 0.23892 0.13754 16 17 18 19 20 O O V V V Eigenvalues -- -0.40129 -0.34559 0.05573 0.15171 0.15377 1 1 C 1S 0.01652 0.00370 -0.02057 0.11100 0.05660 2 1PX -0.00521 -0.04039 0.01803 -0.13192 0.54860 3 1PY 0.33756 0.03795 -0.03035 0.30836 -0.19233 4 1PZ -0.04209 0.04008 -0.01118 0.08369 0.09610 5 2 H 1S -0.24245 -0.00109 -0.00176 0.14601 0.08016 6 3 H 1S 0.03879 -0.04047 0.00444 0.00860 0.00170 7 4 C 1S -0.01658 -0.00370 -0.02058 0.11129 -0.05634 8 1PX -0.00482 -0.04033 -0.01802 0.13038 0.54889 9 1PY -0.33764 -0.03798 -0.03036 0.30802 0.19313 10 1PZ -0.04176 0.04004 0.01119 -0.08419 0.09580 11 5 H 1S 0.24255 0.00114 -0.00175 0.14625 -0.07983 12 6 H 1S -0.03863 0.04041 0.00443 0.00868 -0.00168 13 7 C 1S -0.00559 -0.00021 0.00088 -0.09769 -0.01333 14 1PX 0.02661 0.03977 -0.04903 0.10102 0.11278 15 1PY 0.33261 -0.00743 -0.00024 0.27038 0.02634 16 1PZ 0.03174 0.62642 -0.68991 -0.03739 0.00042 17 8 C 1S 0.00565 0.00024 0.00092 -0.09793 0.01299 18 1PX 0.02675 0.03986 0.04906 -0.10148 0.11247 19 1PY -0.33272 0.00736 -0.00032 0.27064 -0.02547 20 1PZ 0.03165 0.62643 0.68991 0.03744 0.00049 21 9 H 1S 0.24166 -0.00376 0.00206 -0.15897 0.07851 22 10 H 1S -0.24167 0.00378 0.00203 -0.15870 -0.07896 23 11 C 1S 0.00210 -0.00035 0.00798 -0.01851 -0.11415 24 1PX -0.00723 -0.01555 -0.00959 0.01646 0.23294 25 1PY 0.38141 -0.00583 -0.01541 0.47158 0.17756 26 1PZ 0.03457 -0.21398 -0.01014 -0.06412 -0.06444 27 12 H 1S 0.04336 -0.13313 -0.08194 -0.01059 -0.13891 28 13 H 1S -0.06521 0.18920 0.11216 0.00759 -0.03364 29 14 C 1S -0.00212 0.00036 0.00799 -0.01882 0.11422 30 1PX -0.00699 -0.01549 0.00960 -0.01727 0.23311 31 1PY -0.38136 0.00584 -0.01539 0.47169 -0.17624 32 1PZ 0.03469 -0.21405 0.01015 0.06425 -0.06432 33 15 H 1S 0.06525 -0.18927 0.11218 0.00748 0.03375 34 16 H 1S -0.04352 0.13314 -0.08196 -0.01099 0.13887 21 22 23 24 25 V V V V V Eigenvalues -- 0.16946 0.17365 0.18256 0.20905 0.21340 1 1 C 1S 0.20456 0.12841 0.19088 -0.10853 0.02827 2 1PX 0.07812 -0.12103 0.18679 -0.21433 0.07788 3 1PY 0.25431 0.23897 0.08550 -0.21044 0.07320 4 1PZ 0.23659 0.11046 0.29507 0.10257 -0.15169 5 2 H 1S 0.03376 0.01093 -0.09422 -0.23168 0.12287 6 3 H 1S 0.11210 0.03984 0.18320 0.22308 -0.18711 7 4 C 1S -0.20421 0.12873 -0.19086 0.10843 0.02831 8 1PX 0.07855 0.12111 0.18688 -0.21433 -0.07803 9 1PY -0.25359 0.23951 -0.08556 0.21036 0.07337 10 1PZ 0.23635 -0.11092 0.29502 0.10237 0.15187 11 5 H 1S -0.03371 0.01098 0.09403 0.23162 0.12310 12 6 H 1S -0.11199 0.04007 -0.18313 -0.22284 -0.18737 13 7 C 1S -0.17020 0.16458 0.10555 0.05483 0.03624 14 1PX 0.17948 -0.12878 -0.29047 0.17654 -0.01781 15 1PY 0.22466 -0.28754 -0.15667 -0.03091 -0.01960 16 1PZ -0.02118 -0.02396 0.00921 -0.03866 0.08696 17 8 C 1S 0.17046 0.16435 -0.10556 -0.05485 0.03617 18 1PX 0.17972 0.12842 -0.29053 0.17653 0.01784 19 1PY -0.22491 -0.28709 0.15665 0.03099 -0.01954 20 1PZ -0.02118 0.02396 0.00928 -0.03859 -0.08698 21 9 H 1S 0.05045 0.05803 -0.13511 0.07800 -0.02227 22 10 H 1S -0.05053 0.05810 0.13509 -0.07801 -0.02226 23 11 C 1S 0.01121 -0.25472 0.14203 -0.01926 -0.01418 24 1PX 0.04393 0.40698 -0.26194 0.17428 0.15949 25 1PY -0.43461 -0.04337 0.12533 0.04993 0.01451 26 1PZ 0.08154 -0.14282 0.14942 0.26753 0.38593 27 12 H 1S -0.07360 -0.06479 -0.00766 -0.29009 -0.34341 28 13 H 1S 0.00849 -0.10255 0.16313 0.22855 0.33468 29 14 C 1S -0.01168 -0.25465 -0.14194 0.01933 -0.01426 30 1PX 0.04304 -0.40697 -0.26183 0.17439 -0.15935 31 1PY 0.43491 -0.04436 -0.12541 -0.04993 0.01442 32 1PZ 0.08185 0.14268 0.14943 0.26786 -0.38570 33 15 H 1S -0.00869 -0.10264 -0.16323 -0.22886 0.33450 34 16 H 1S 0.07347 -0.06482 0.00770 0.29032 -0.34313 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22411 0.22837 0.23395 0.23762 1 1 C 1S -0.12863 0.01845 -0.05145 0.03211 -0.14542 2 1PX 0.14957 0.07367 0.01644 -0.13688 0.03988 3 1PY 0.21208 0.23755 -0.08461 -0.07577 0.14671 4 1PZ -0.18867 -0.25288 -0.02697 0.23799 0.06362 5 2 H 1S 0.37431 0.27158 -0.00191 -0.19436 0.19178 6 3 H 1S -0.12418 -0.26860 0.01030 0.19526 0.14812 7 4 C 1S -0.12875 -0.01831 0.05142 0.03227 0.14561 8 1PX -0.14948 0.07361 0.01638 0.13684 0.03998 9 1PY 0.21213 -0.23766 0.08458 -0.07593 -0.14668 10 1PZ 0.18874 -0.25250 -0.02695 -0.23820 0.06375 11 5 H 1S 0.37439 -0.27158 0.00194 -0.19460 -0.19189 12 6 H 1S -0.12419 0.26820 -0.01033 0.19534 -0.14833 13 7 C 1S -0.14898 0.04742 -0.43904 -0.23777 0.07814 14 1PX 0.10270 -0.01367 -0.26848 0.19598 0.32215 15 1PY -0.15980 -0.02591 -0.01143 -0.16087 -0.32284 16 1PZ -0.02440 -0.02542 0.01018 0.01099 -0.01667 17 8 C 1S -0.14885 -0.04733 0.43912 -0.23759 -0.07836 18 1PX -0.10288 -0.01361 -0.26842 -0.19628 0.32190 19 1PY -0.15995 0.02602 0.01158 -0.16120 0.32268 20 1PZ 0.02440 -0.02538 0.01015 -0.01099 -0.01664 21 9 H 1S 0.28699 -0.02380 0.20992 0.36662 0.32572 22 10 H 1S 0.28709 0.02362 -0.21015 0.36684 -0.32533 23 11 C 1S -0.12632 0.04602 -0.28327 -0.06883 -0.03472 24 1PX -0.11445 0.02568 -0.01731 -0.02595 -0.19941 25 1PY -0.02097 0.04416 -0.01989 0.15813 0.03657 26 1PZ -0.08067 0.31878 0.08087 0.14721 -0.01526 27 12 H 1S 0.21484 -0.23367 0.16110 -0.03294 0.16146 28 13 H 1S 0.03822 0.25060 0.25767 0.18233 0.06365 29 14 C 1S -0.12629 -0.04589 0.28340 -0.06873 0.03461 30 1PX 0.11449 0.02565 -0.01732 0.02611 -0.19941 31 1PY -0.02089 -0.04421 0.01986 0.15813 -0.03651 32 1PZ 0.08077 0.31891 0.08087 -0.14696 -0.01529 33 15 H 1S 0.03813 -0.25077 -0.25772 0.18208 -0.06356 34 16 H 1S 0.21491 0.23365 -0.16118 -0.03274 -0.16142 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24413 0.24682 1 1 C 1S -0.00623 -0.38443 -0.36181 -0.11627 2 1PX 0.05951 0.00711 0.12246 -0.05380 3 1PY -0.01826 0.10870 0.09246 0.10919 4 1PZ -0.08633 0.07658 0.25053 0.03901 5 2 H 1S 0.04481 0.29710 0.25503 0.10310 6 3 H 1S -0.05727 0.31182 0.41671 0.10837 7 4 C 1S -0.00631 0.38486 -0.36133 0.11619 8 1PX -0.05949 0.00722 -0.12236 -0.05383 9 1PY -0.01814 -0.10875 0.09199 -0.10917 10 1PZ 0.08637 0.07700 -0.25053 0.03903 11 5 H 1S 0.04492 -0.29731 0.25439 -0.10302 12 6 H 1S -0.05725 -0.31243 0.41646 -0.10832 13 7 C 1S -0.14769 0.06205 0.04999 -0.23644 14 1PX 0.14485 -0.09703 -0.04290 -0.23017 15 1PY -0.02929 0.23161 0.03672 -0.20097 16 1PZ -0.02338 0.01037 0.02338 0.01836 17 8 C 1S -0.14777 -0.06197 0.04976 0.23639 18 1PX -0.14476 -0.09693 0.04297 -0.23025 19 1PY -0.02949 -0.23158 0.03662 0.20095 20 1PZ 0.02339 0.01040 -0.02338 0.01840 21 9 H 1S 0.18932 -0.24441 -0.07388 0.18787 22 10 H 1S 0.18944 0.24430 -0.07368 -0.18783 23 11 C 1S 0.37868 -0.10762 0.07015 0.30946 24 1PX 0.18807 0.06599 0.03336 0.17660 25 1PY 0.04365 0.05303 -0.08482 0.02560 26 1PZ -0.09195 -0.01191 0.09188 -0.05253 27 12 H 1S -0.30974 0.03066 -0.10584 -0.25777 28 13 H 1S -0.34367 0.04468 -0.00521 -0.25736 29 14 C 1S 0.37880 0.10758 0.07030 -0.30927 30 1PX -0.18815 0.06602 -0.03344 0.17655 31 1PY 0.04364 -0.05298 -0.08493 -0.02554 32 1PZ 0.09187 -0.01169 -0.09178 -0.05245 33 15 H 1S -0.34367 -0.04478 -0.00542 0.25715 34 16 H 1S -0.30989 -0.03052 -0.10594 0.25766 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08548 2 1PX -0.01503 1.00757 3 1PY -0.03554 0.03967 1.03964 4 1PZ -0.02749 -0.02913 -0.03518 1.11260 5 2 H 1S 0.51239 -0.41660 -0.68758 0.25512 0.87796 6 3 H 1S 0.50638 0.07871 0.00706 -0.84298 0.01558 7 4 C 1S 0.20061 0.40137 0.01664 0.18190 -0.00980 8 1PX -0.40141 -0.60093 -0.00809 -0.31602 0.00539 9 1PY 0.01652 0.00789 0.08801 0.00248 -0.00662 10 1PZ -0.18189 -0.31597 -0.00258 -0.06750 0.00639 11 5 H 1S -0.00979 -0.00536 -0.00663 -0.00638 -0.00376 12 6 H 1S 0.00275 -0.00587 0.00615 -0.00808 -0.00651 13 7 C 1S -0.00005 -0.00662 -0.00628 0.00628 0.03628 14 1PX -0.00431 0.01039 0.01221 -0.00396 -0.02945 15 1PY 0.00579 -0.01065 0.01736 0.00013 -0.04842 16 1PZ -0.00312 -0.00756 -0.00775 -0.00845 -0.00417 17 8 C 1S -0.02270 -0.00671 -0.01596 -0.01129 0.00967 18 1PX 0.00740 -0.02200 0.01601 0.00227 -0.00075 19 1PY 0.01464 0.01603 0.00095 0.01015 -0.00545 20 1PZ 0.01530 -0.01368 0.01875 0.00683 -0.00490 21 9 H 1S 0.03288 -0.03022 0.05194 0.01596 -0.01101 22 10 H 1S 0.00915 0.00195 0.00383 0.00498 0.00894 23 11 C 1S -0.00373 -0.00562 -0.00607 0.01210 0.03534 24 1PX 0.00568 0.01581 -0.00742 0.00724 -0.03327 25 1PY 0.00299 0.01825 0.01371 -0.00463 -0.05111 26 1PZ 0.00952 0.00456 -0.01157 0.00092 0.01383 27 12 H 1S 0.03356 0.05798 -0.00131 0.01731 -0.01137 28 13 H 1S -0.00163 -0.00451 0.00536 0.00141 0.00233 29 14 C 1S 0.20018 -0.21032 0.36590 0.12921 -0.01011 30 1PX 0.24390 -0.13430 0.36020 0.12682 -0.01047 31 1PY -0.34578 0.33482 -0.45901 -0.19238 0.00311 32 1PZ -0.11792 0.12122 -0.18548 0.00720 0.00170 33 15 H 1S 0.00229 0.00766 -0.00109 -0.00844 -0.01438 34 16 H 1S -0.00941 -0.00298 -0.00845 -0.00448 0.00500 6 7 8 9 10 6 3 H 1S 0.86755 7 4 C 1S 0.00275 1.08548 8 1PX 0.00586 0.01505 1.00758 9 1PY 0.00615 -0.03554 -0.03969 1.03964 10 1PZ 0.00807 0.02753 -0.02912 0.03517 1.11256 11 5 H 1S -0.00650 0.51237 0.41668 -0.68758 -0.25504 12 6 H 1S 0.06391 0.50642 -0.07862 0.00724 0.84297 13 7 C 1S -0.00162 -0.02269 0.00671 -0.01596 0.01129 14 1PX 0.00380 -0.00740 -0.02199 -0.01601 0.00228 15 1PY 0.00192 0.01464 -0.01604 0.00094 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1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.98993 32 1PZ 0.00000 1.13077 33 15 H 1S 0.00000 0.00000 0.86093 34 16 H 1S 0.00000 0.00000 0.00000 0.86747 Gross orbital populations: 1 1 1 C 1S 1.08548 2 1PX 1.00757 3 1PY 1.03964 4 1PZ 1.11260 5 2 H 1S 0.87796 6 3 H 1S 0.86755 7 4 C 1S 1.08548 8 1PX 1.00758 9 1PY 1.03964 10 1PZ 1.11256 11 5 H 1S 0.87796 12 6 H 1S 0.86754 13 7 C 1S 1.10972 14 1PX 0.99959 15 1PY 1.02897 16 1PZ 1.01836 17 8 C 1S 1.10974 18 1PX 0.99957 19 1PY 1.02899 20 1PZ 1.01835 21 9 H 1S 0.86797 22 10 H 1S 0.86798 23 11 C 1S 1.08177 24 1PX 1.05374 25 1PY 0.98994 26 1PZ 1.13075 27 12 H 1S 0.86747 28 13 H 1S 0.86093 29 14 C 1S 1.08176 30 1PX 1.05375 31 1PY 0.98993 32 1PZ 1.13077 33 15 H 1S 0.86093 34 16 H 1S 0.86747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245290 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877956 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867554 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245265 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877957 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867545 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156643 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.156644 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867966 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867978 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.256197 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867468 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 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 0.860933 0.000000 0.000000 0.000000 14 C 0.000000 4.256204 0.000000 0.000000 15 H 0.000000 0.000000 0.860934 0.000000 16 H 0.000000 0.000000 0.000000 0.867466 Mulliken charges: 1 1 C -0.245290 2 H 0.122044 3 H 0.132446 4 C -0.245265 5 H 0.122043 6 H 0.132455 7 C -0.156643 8 C -0.156644 9 H 0.132034 10 H 0.132022 11 C -0.256197 12 H 0.132532 13 H 0.139067 14 C -0.256204 15 H 0.139066 16 H 0.132534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009201 4 C 0.009233 7 C -0.024610 8 C -0.024622 11 C 0.015402 14 C 0.015396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3718 Z= 0.0000 Tot= 0.3718 N-N= 1.464429892434D+02 E-N=-2.509607950792D+02 KE=-2.116777794320D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074209 -1.102646 2 O -0.949919 -0.977650 3 O -0.943729 -0.961586 4 O -0.789546 -0.800000 5 O -0.765551 -0.783384 6 O -0.643696 -0.666782 7 O -0.613947 -0.609350 8 O -0.552632 -0.577841 9 O -0.528767 -0.535116 10 O -0.508130 -0.473795 11 O -0.486570 -0.479524 12 O -0.478266 -0.493994 13 O -0.472673 -0.473728 14 O -0.418431 -0.440373 15 O -0.411937 -0.427117 16 O -0.401290 -0.410099 17 O -0.345595 -0.370904 18 V 0.055735 -0.251854 19 V 0.151707 -0.185181 20 V 0.153770 -0.180225 21 V 0.169456 -0.180536 22 V 0.173649 -0.189194 23 V 0.182561 -0.194482 24 V 0.209050 -0.223841 25 V 0.213400 -0.229215 26 V 0.218690 -0.234947 27 V 0.224113 -0.217972 28 V 0.228366 -0.225522 29 V 0.233953 -0.211891 30 V 0.237616 -0.187485 31 V 0.239421 -0.235694 32 V 0.241700 -0.235117 33 V 0.244134 -0.229703 34 V 0.246817 -0.202490 Total kinetic energy from orbitals=-2.116777794320D+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 0.000029622 0.000014850 0.000026215 2 1 -0.000003331 0.000004735 -0.000004608 3 1 0.000011222 -0.000000240 0.000005749 4 6 -0.000031837 -0.000032153 0.000005732 5 1 -0.000004085 0.000013612 -0.000019483 6 1 -0.000006676 -0.000015292 -0.000009576 7 6 -0.000027766 -0.000007669 0.000012661 8 6 -0.000009273 0.000018122 0.000012432 9 1 0.000000473 0.000009383 -0.000008008 10 1 0.000000911 -0.000002526 0.000002484 11 6 0.000007950 0.000020421 -0.000003647 12 1 -0.000000704 0.000006281 -0.000001333 13 1 0.000001350 -0.000006061 -0.000005163 14 6 0.000035864 -0.000033889 -0.000033505 15 1 0.000002888 0.000001087 0.000015821 16 1 -0.000006608 0.000009341 0.000004227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035864 RMS 0.000015358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050813 RMS 0.000009078 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 --- 0.00522 0.00554 0.01259 0.01383 0.01862 Eigenvalues --- 0.02970 0.03052 0.04116 0.04162 0.04852 Eigenvalues --- 0.05228 0.05738 0.05895 0.07449 0.08024 Eigenvalues --- 0.08028 0.09442 0.09444 0.09523 0.11824 Eigenvalues --- 0.12198 0.15997 0.15999 0.18674 0.18992 Eigenvalues --- 0.21977 0.27961 0.27966 0.28091 0.31499 Eigenvalues --- 0.31900 0.32543 0.32548 0.32827 0.32827 Eigenvalues --- 0.32914 0.32916 0.33160 0.33163 0.34985 Eigenvalues --- 0.34988 0.55664 RFO step: Lambda=-5.19628566D-08 EMin= 5.22324389D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013788 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 2.08765 0.00000 0.00000 -0.00001 -0.00001 2.08764 R2 2.09202 0.00000 0.00000 0.00001 0.00001 2.09204 R3 2.89988 0.00005 0.00000 0.00019 0.00019 2.90007 R4 2.90481 0.00000 0.00000 0.00000 0.00000 2.90482 R5 2.08772 -0.00001 0.00000 -0.00004 -0.00004 2.08767 R6 2.09199 0.00001 0.00000 0.00003 0.00003 2.09201 R7 2.90477 0.00002 0.00000 0.00007 0.00007 2.90483 R8 2.52651 0.00000 0.00000 -0.00001 -0.00001 2.52650 R9 2.05694 0.00001 0.00000 0.00002 0.00002 2.05696 R10 2.83610 0.00003 0.00000 0.00008 0.00008 2.83618 R11 2.05699 0.00000 0.00000 -0.00001 -0.00001 2.05699 R12 2.83621 -0.00001 0.00000 -0.00003 -0.00003 2.83619 R13 2.09356 0.00000 0.00000 0.00001 0.00001 2.09357 R14 2.09853 0.00000 0.00000 -0.00001 -0.00001 2.09851 R15 2.09861 -0.00001 0.00000 -0.00004 -0.00004 2.09857 R16 2.09357 0.00000 0.00000 -0.00001 -0.00001 2.09356 A1 1.85597 0.00000 0.00000 -0.00001 -0.00001 1.85597 A2 1.92477 0.00000 0.00000 -0.00007 -0.00007 1.92470 A3 1.92152 0.00000 0.00000 -0.00006 -0.00006 1.92146 A4 1.91292 0.00001 0.00000 0.00012 0.00012 1.91304 A5 1.91186 -0.00001 0.00000 -0.00003 -0.00003 1.91183 A6 1.93513 0.00000 0.00000 0.00004 0.00004 1.93517 A7 1.92450 0.00002 0.00000 0.00014 0.00014 1.92464 A8 1.91302 0.00000 0.00000 0.00002 0.00002 1.91304 A9 1.93518 -0.00001 0.00000 0.00000 0.00000 1.93519 A10 1.85621 -0.00001 0.00000 -0.00016 -0.00016 1.85605 A11 1.92151 0.00000 0.00000 -0.00004 -0.00004 1.92148 A12 1.91176 0.00001 0.00000 0.00004 0.00004 1.91179 A13 2.12347 -0.00001 0.00000 -0.00007 -0.00007 2.12340 A14 2.15374 0.00002 0.00000 0.00008 0.00008 2.15382 A15 2.00586 0.00000 0.00000 -0.00002 -0.00002 2.00584 A16 2.12337 0.00000 0.00000 0.00002 0.00002 2.12339 A17 2.15388 -0.00001 0.00000 -0.00002 -0.00002 2.15386 A18 2.00581 0.00000 0.00000 0.00001 0.00001 2.00582 A19 1.96360 0.00001 0.00000 0.00010 0.00010 1.96370 A20 1.91459 0.00000 0.00000 0.00004 0.00004 1.91463 A21 1.91695 -0.00001 0.00000 -0.00009 -0.00009 1.91686 A22 1.92064 -0.00001 0.00000 -0.00005 -0.00005 1.92059 A23 1.89546 0.00000 0.00000 0.00001 0.00001 1.89547 A24 1.84901 0.00000 0.00000 -0.00001 -0.00001 1.84900 A25 1.96381 -0.00001 0.00000 -0.00006 -0.00006 1.96375 A26 1.91672 0.00001 0.00000 0.00008 0.00008 1.91680 A27 1.91461 0.00001 0.00000 0.00000 0.00000 1.91461 A28 1.89538 0.00001 0.00000 0.00010 0.00010 1.89548 A29 1.92074 0.00000 0.00000 -0.00013 -0.00013 1.92061 A30 1.84897 0.00000 0.00000 0.00001 0.00001 1.84898 D1 0.98214 0.00000 0.00000 0.00017 0.00017 0.98231 D2 -1.05559 0.00000 0.00000 0.00028 0.00028 -1.05531 D3 3.11486 0.00000 0.00000 0.00022 0.00022 3.11508 D4 -1.05540 0.00000 0.00000 0.00015 0.00015 -1.05525 D5 -3.09313 0.00000 0.00000 0.00026 0.00026 -3.09287 D6 1.07732 0.00000 0.00000 0.00020 0.00020 1.07752 D7 3.11502 0.00000 0.00000 0.00008 0.00008 3.11510 D8 1.07729 0.00000 0.00000 0.00019 0.00019 1.07748 D9 -1.03545 0.00000 0.00000 0.00013 0.00013 -1.03532 D10 2.90651 0.00000 0.00000 -0.00010 -0.00010 2.90641 D11 0.79307 0.00000 0.00000 -0.00025 -0.00025 0.79283 D12 -1.23229 -0.00001 0.00000 -0.00031 -0.00031 -1.23260 D13 -1.34166 0.00000 0.00000 -0.00016 -0.00016 -1.34182 D14 2.82809 -0.00001 0.00000 -0.00031 -0.00031 2.82778 D15 0.80272 -0.00001 0.00000 -0.00037 -0.00037 0.80235 D16 0.77173 0.00001 0.00000 0.00000 0.00000 0.77174 D17 -1.34170 0.00000 0.00000 -0.00015 -0.00015 -1.34185 D18 2.91612 0.00000 0.00000 -0.00021 -0.00021 2.91591 D19 0.77211 -0.00001 0.00000 -0.00028 -0.00028 0.77183 D20 2.91621 -0.00001 0.00000 -0.00025 -0.00025 2.91595 D21 -1.34144 -0.00001 0.00000 -0.00029 -0.00029 -1.34174 D22 2.90657 0.00000 0.00000 -0.00013 -0.00013 2.90644 D23 -1.23252 0.00001 0.00000 -0.00010 -0.00010 -1.23262 D24 0.79301 0.00000 0.00000 -0.00014 -0.00014 0.79287 D25 -1.34138 0.00000 0.00000 -0.00033 -0.00033 -1.34171 D26 0.80272 0.00000 0.00000 -0.00030 -0.00030 0.80242 D27 2.82825 -0.00001 0.00000 -0.00034 -0.00034 2.82791 D28 -0.00819 0.00000 0.00000 -0.00008 -0.00008 -0.00826 D29 -3.13252 -0.00001 0.00000 -0.00027 -0.00027 -3.13279 D30 -3.13267 0.00000 0.00000 -0.00002 -0.00002 -3.13268 D31 0.02619 -0.00001 0.00000 -0.00021 -0.00021 0.02598 D32 -0.27813 0.00000 0.00000 0.00003 0.00003 -0.27810 D33 1.84747 0.00000 0.00000 0.00017 0.00017 1.84763 D34 -2.41907 0.00000 0.00000 0.00017 0.00017 -2.41890 D35 2.87953 0.00000 0.00000 0.00008 0.00008 2.87961 D36 -1.27807 0.00000 0.00000 0.00022 0.00022 -1.27784 D37 0.73859 0.00000 0.00000 0.00022 0.00022 0.73881 D38 -0.27849 0.00000 0.00000 0.00031 0.00031 -0.27818 D39 -2.41919 0.00000 0.00000 0.00023 0.00023 -2.41896 D40 1.84731 0.00000 0.00000 0.00026 0.00026 1.84757 D41 2.87930 0.00000 0.00000 0.00013 0.00013 2.87943 D42 0.73860 0.00000 0.00000 0.00005 0.00005 0.73865 D43 -1.27808 0.00000 0.00000 0.00008 0.00008 -1.27800 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000527 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-2.598145D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1047 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1071 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5346 -DE/DX = 0.0001 ! ! R4 R(1,14) 1.5372 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1048 -DE/DX = 0.0 ! ! R6 R(4,6) 1.107 -DE/DX = 0.0 ! ! R7 R(4,11) 1.5371 -DE/DX = 0.0 ! ! R8 R(7,8) 1.337 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0885 -DE/DX = 0.0 ! ! R10 R(7,14) 1.5008 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0885 -DE/DX = 0.0 ! ! R12 R(8,11) 1.5009 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1079 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1105 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1105 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1079 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.3395 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2815 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.095 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6025 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.5415 -DE/DX = 0.0 ! ! A6 A(4,1,14) 110.8748 -DE/DX = 0.0 ! ! A7 A(1,4,5) 110.2659 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6082 -DE/DX = 0.0 ! ! A9 A(1,4,11) 110.8779 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.3531 -DE/DX = 0.0 ! ! A11 A(5,4,11) 110.0945 -DE/DX = 0.0 ! ! A12 A(6,4,11) 109.5355 -DE/DX = 0.0 ! ! A13 A(8,7,9) 121.666 -DE/DX = 0.0 ! ! A14 A(8,7,14) 123.4001 -DE/DX = 0.0 ! ! A15 A(9,7,14) 114.9273 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.6602 -DE/DX = 0.0 ! ! A17 A(7,8,11) 123.4085 -DE/DX = 0.0 ! ! A18 A(10,8,11) 114.9246 -DE/DX = 0.0 ! ! A19 A(4,11,8) 112.506 -DE/DX = 0.0 ! ! A20 A(4,11,12) 109.6981 -DE/DX = 0.0 ! ! A21 A(4,11,13) 109.8332 -DE/DX = 0.0 ! ! A22 A(8,11,12) 110.0448 -DE/DX = 0.0 ! ! A23 A(8,11,13) 108.6016 -DE/DX = 0.0 ! ! A24 A(12,11,13) 105.9403 -DE/DX = 0.0 ! ! A25 A(1,14,7) 112.5178 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.8199 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.6992 -DE/DX = 0.0 ! ! A28 A(7,14,15) 108.5974 -DE/DX = 0.0 ! ! A29 A(7,14,16) 110.0505 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9382 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 56.2727 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -60.4807 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) 178.4683 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -60.4699 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -177.2232 -DE/DX = 0.0 ! ! D6 D(3,1,4,11) 61.7258 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 178.4775 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) 61.7241 -DE/DX = 0.0 ! ! D9 D(14,1,4,11) -59.3269 -DE/DX = 0.0 ! ! D10 D(2,1,14,7) 166.5306 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) 45.4398 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -70.6052 -DE/DX = 0.0 ! ! D13 D(3,1,14,7) -76.8715 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) 162.0377 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 45.9927 -DE/DX = 0.0 ! ! D16 D(4,1,14,7) 44.2171 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) -76.8737 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) 167.0813 -DE/DX = 0.0 ! ! D19 D(1,4,11,8) 44.2385 -DE/DX = 0.0 ! ! D20 D(1,4,11,12) 167.0863 -DE/DX = 0.0 ! ! D21 D(1,4,11,13) -76.8591 -DE/DX = 0.0 ! ! D22 D(5,4,11,8) 166.5339 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) -70.6182 -DE/DX = 0.0 ! ! D24 D(5,4,11,13) 45.4364 -DE/DX = 0.0 ! ! D25 D(6,4,11,8) -76.8554 -DE/DX = 0.0 ! ! D26 D(6,4,11,12) 45.9924 -DE/DX = 0.0 ! ! D27 D(6,4,11,13) 162.047 -DE/DX = 0.0 ! ! D28 D(9,7,8,10) -0.469 -DE/DX = 0.0 ! ! D29 D(9,7,8,11) -179.48 -DE/DX = 0.0 ! ! D30 D(14,7,8,10) -179.4886 -DE/DX = 0.0 ! ! D31 D(14,7,8,11) 1.5004 -DE/DX = 0.0 ! ! D32 D(8,7,14,1) -15.9355 -DE/DX = 0.0 ! ! D33 D(8,7,14,15) 105.852 -DE/DX = 0.0 ! ! D34 D(8,7,14,16) -138.6023 -DE/DX = 0.0 ! ! D35 D(9,7,14,1) 164.9847 -DE/DX = 0.0 ! ! D36 D(9,7,14,15) -73.2278 -DE/DX = 0.0 ! ! D37 D(9,7,14,16) 42.3179 -DE/DX = 0.0 ! ! D38 D(7,8,11,4) -15.9565 -DE/DX = 0.0 ! ! D39 D(7,8,11,12) -138.6096 -DE/DX = 0.0 ! ! D40 D(7,8,11,13) 105.843 -DE/DX = 0.0 ! ! D41 D(10,8,11,4) 164.9717 -DE/DX = 0.0 ! ! D42 D(10,8,11,12) 42.3186 -DE/DX = 0.0 ! ! D43 D(10,8,11,13) -73.2287 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700789 -1.193903 0.312028 2 1 0 1.249243 -2.107759 0.021314 3 1 0 0.615997 -1.219338 1.415534 4 6 0 -0.701077 -1.193638 -0.312168 5 1 0 -1.249596 -2.107484 -0.021420 6 1 0 -0.616403 -1.218739 -1.415671 7 6 0 0.667221 1.306991 -0.043881 8 6 0 -0.666870 1.307087 0.043831 9 1 0 1.237225 2.233376 -0.085162 10 1 0 -1.236664 2.233637 0.085088 11 6 0 -1.490477 0.054389 0.114520 12 1 0 -2.394716 0.158305 -0.517080 13 1 0 -1.857906 -0.069725 1.155090 14 6 0 1.490446 0.054100 -0.114345 15 1 0 1.857950 -0.070152 -1.154920 16 1 0 2.394683 0.157725 0.517310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104739 0.000000 3 H 1.107051 1.770351 0.000000 4 C 1.534552 2.179582 2.172625 0.000000 5 H 2.179408 2.499204 2.516759 1.104772 0.000000 6 H 2.172684 2.517125 3.087804 1.107031 1.770519 7 C 2.526315 3.464609 2.918022 2.863104 3.915780 8 C 2.863105 3.915759 3.148038 2.526169 3.464552 9 H 3.491671 4.342457 3.815658 3.943726 5.003140 10 H 3.943762 5.003151 4.138294 3.491544 4.342447 11 C 2.529603 3.491366 2.784286 1.537136 2.179495 12 H 3.478223 4.324737 3.833704 2.176730 2.586654 13 H 2.919152 3.885023 2.740372 2.180431 2.430366 14 C 1.537161 2.179499 2.174129 2.529576 3.491262 15 H 2.180315 2.430204 3.077387 2.919087 3.884892 16 H 2.176767 2.586593 2.422155 3.478210 4.324601 6 7 8 9 10 6 H 0.000000 7 C 3.147826 0.000000 8 C 2.917617 1.336971 0.000000 9 H 4.138030 1.088484 2.121374 0.000000 10 H 3.815220 2.121340 1.088514 2.479740 0.000000 11 C 2.174016 2.499953 1.500859 3.496887 2.194176 12 H 2.422006 3.304369 2.149366 4.205172 2.451672 13 H 3.077397 3.115950 2.132856 4.052448 2.614636 14 C 2.784310 1.500800 2.499802 2.194132 3.496753 15 H 2.740377 2.132784 3.115848 2.614560 4.052370 16 H 3.833759 2.149389 3.304288 2.451736 4.205105 11 12 13 14 15 11 C 0.000000 12 H 1.107865 0.000000 13 H 1.110493 1.770964 0.000000 14 C 2.989696 3.907370 3.583052 0.000000 15 H 3.583148 4.306298 4.375355 1.110538 0.000000 16 H 3.907350 4.899827 4.306160 1.107868 1.770978 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700793 -1.193901 -0.312028 2 1 0 -1.249250 -2.107755 -0.021314 3 1 0 -0.616001 -1.219336 -1.415534 4 6 0 0.701073 -1.193640 0.312168 5 1 0 1.249589 -2.107488 0.021420 6 1 0 0.616399 -1.218741 1.415671 7 6 0 -0.667217 1.306993 0.043881 8 6 0 0.666874 1.307085 -0.043831 9 1 0 -1.237218 2.233380 0.085162 10 1 0 1.236671 2.233633 -0.085088 11 6 0 1.490477 0.054384 -0.114520 12 1 0 2.394717 0.158297 0.517080 13 1 0 1.857906 -0.069731 -1.155090 14 6 0 -1.490446 0.054105 0.114345 15 1 0 -1.857950 -0.070146 1.154920 16 1 0 -2.394682 0.157733 -0.517310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7113000 4.5415398 2.5448640 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C6H10|ZWL115|25-Jan-2018| 0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine po p=full gfprint||Title Card Required||0,1|C,0.700789,-1.193903,0.312028 |H,1.249243,-2.107759,0.021314|H,0.615997,-1.219338,1.415534|C,-0.7010 77,-1.193638,-0.312168|H,-1.249596,-2.107484,-0.02142|H,-0.616403,-1.2 18739,-1.415671|C,0.667221,1.306991,-0.043881|C,-0.66687,1.307087,0.04 3831|H,1.237225,2.233376,-0.085162|H,-1.236664,2.233637,0.085088|C,-1. 490477,0.054389,0.11452|H,-2.394716,0.158305,-0.51708|H,-1.857906,-0.0 69725,1.15509|C,1.490446,0.0541,-0.114345|H,1.85795,-0.070152,-1.15492 |H,2.394683,0.157725,0.51731||Version=EM64W-G09RevD.01|State=1-A|HF=-0 .0061851|RMSD=4.470e-009|RMSF=1.536e-005|Dipole=0.0000076,-0.1462849,0 .0000169|PG=C01 [X(C6H10)]||@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 13:21:06 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition_state\cyclohexene_pdt_opt_1_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.700789,-1.193903,0.312028 H,0,1.249243,-2.107759,0.021314 H,0,0.615997,-1.219338,1.415534 C,0,-0.701077,-1.193638,-0.312168 H,0,-1.249596,-2.107484,-0.02142 H,0,-0.616403,-1.218739,-1.415671 C,0,0.667221,1.306991,-0.043881 C,0,-0.66687,1.307087,0.043831 H,0,1.237225,2.233376,-0.085162 H,0,-1.236664,2.233637,0.085088 C,0,-1.490477,0.054389,0.11452 H,0,-2.394716,0.158305,-0.51708 H,0,-1.857906,-0.069725,1.15509 C,0,1.490446,0.0541,-0.114345 H,0,1.85795,-0.070152,-1.15492 H,0,2.394683,0.157725,0.51731 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1047 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1071 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5346 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5372 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1048 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.107 calculate D2E/DX2 analytically ! ! R7 R(4,11) 1.5371 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.337 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(7,14) 1.5008 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.5009 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1079 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1105 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1105 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1079 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.3395 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.2815 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 110.095 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.6025 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 109.5415 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 110.8748 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 110.2659 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.6082 calculate D2E/DX2 analytically ! ! A9 A(1,4,11) 110.8779 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 106.3531 calculate D2E/DX2 analytically ! ! A11 A(5,4,11) 110.0945 calculate D2E/DX2 analytically ! ! A12 A(6,4,11) 109.5355 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 121.666 calculate D2E/DX2 analytically ! ! A14 A(8,7,14) 123.4001 calculate D2E/DX2 analytically ! ! A15 A(9,7,14) 114.9273 calculate D2E/DX2 analytically ! ! A16 A(7,8,10) 121.6602 calculate D2E/DX2 analytically ! ! A17 A(7,8,11) 123.4085 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 114.9246 calculate D2E/DX2 analytically ! ! A19 A(4,11,8) 112.506 calculate D2E/DX2 analytically ! ! A20 A(4,11,12) 109.6981 calculate D2E/DX2 analytically ! ! A21 A(4,11,13) 109.8332 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 110.0448 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 108.6016 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 105.9403 calculate D2E/DX2 analytically ! ! A25 A(1,14,7) 112.5178 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 109.8199 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 109.6992 calculate D2E/DX2 analytically ! ! A28 A(7,14,15) 108.5974 calculate D2E/DX2 analytically ! ! A29 A(7,14,16) 110.0505 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9382 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 56.2727 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -60.4807 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,11) 178.4683 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -60.4699 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -177.2232 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,11) 61.7258 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) 178.4775 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) 61.7241 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,11) -59.3269 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,7) 166.5306 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) 45.4398 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -70.6052 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,7) -76.8715 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) 162.0377 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) 45.9927 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,7) 44.2171 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) -76.8737 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) 167.0813 calculate D2E/DX2 analytically ! ! D19 D(1,4,11,8) 44.2385 calculate D2E/DX2 analytically ! ! D20 D(1,4,11,12) 167.0863 calculate D2E/DX2 analytically ! ! D21 D(1,4,11,13) -76.8591 calculate D2E/DX2 analytically ! ! D22 D(5,4,11,8) 166.5339 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,12) -70.6182 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,13) 45.4364 calculate D2E/DX2 analytically ! ! D25 D(6,4,11,8) -76.8554 calculate D2E/DX2 analytically ! ! D26 D(6,4,11,12) 45.9924 calculate D2E/DX2 analytically ! ! D27 D(6,4,11,13) 162.047 calculate D2E/DX2 analytically ! ! D28 D(9,7,8,10) -0.469 calculate D2E/DX2 analytically ! ! D29 D(9,7,8,11) -179.48 calculate D2E/DX2 analytically ! ! D30 D(14,7,8,10) -179.4886 calculate D2E/DX2 analytically ! ! D31 D(14,7,8,11) 1.5004 calculate D2E/DX2 analytically ! ! D32 D(8,7,14,1) -15.9355 calculate D2E/DX2 analytically ! ! D33 D(8,7,14,15) 105.852 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,16) -138.6023 calculate D2E/DX2 analytically ! ! D35 D(9,7,14,1) 164.9847 calculate D2E/DX2 analytically ! ! D36 D(9,7,14,15) -73.2278 calculate D2E/DX2 analytically ! ! D37 D(9,7,14,16) 42.3179 calculate D2E/DX2 analytically ! ! D38 D(7,8,11,4) -15.9565 calculate D2E/DX2 analytically ! ! D39 D(7,8,11,12) -138.6096 calculate D2E/DX2 analytically ! ! D40 D(7,8,11,13) 105.843 calculate D2E/DX2 analytically ! ! D41 D(10,8,11,4) 164.9717 calculate D2E/DX2 analytically ! ! D42 D(10,8,11,12) 42.3186 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,13) -73.2287 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700789 -1.193903 0.312028 2 1 0 1.249243 -2.107759 0.021314 3 1 0 0.615997 -1.219338 1.415534 4 6 0 -0.701077 -1.193638 -0.312168 5 1 0 -1.249596 -2.107484 -0.021420 6 1 0 -0.616403 -1.218739 -1.415671 7 6 0 0.667221 1.306991 -0.043881 8 6 0 -0.666870 1.307087 0.043831 9 1 0 1.237225 2.233376 -0.085162 10 1 0 -1.236664 2.233637 0.085088 11 6 0 -1.490477 0.054389 0.114520 12 1 0 -2.394716 0.158305 -0.517080 13 1 0 -1.857906 -0.069725 1.155090 14 6 0 1.490446 0.054100 -0.114345 15 1 0 1.857950 -0.070152 -1.154920 16 1 0 2.394683 0.157725 0.517310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104739 0.000000 3 H 1.107051 1.770351 0.000000 4 C 1.534552 2.179582 2.172625 0.000000 5 H 2.179408 2.499204 2.516759 1.104772 0.000000 6 H 2.172684 2.517125 3.087804 1.107031 1.770519 7 C 2.526315 3.464609 2.918022 2.863104 3.915780 8 C 2.863105 3.915759 3.148038 2.526169 3.464552 9 H 3.491671 4.342457 3.815658 3.943726 5.003140 10 H 3.943762 5.003151 4.138294 3.491544 4.342447 11 C 2.529603 3.491366 2.784286 1.537136 2.179495 12 H 3.478223 4.324737 3.833704 2.176730 2.586654 13 H 2.919152 3.885023 2.740372 2.180431 2.430366 14 C 1.537161 2.179499 2.174129 2.529576 3.491262 15 H 2.180315 2.430204 3.077387 2.919087 3.884892 16 H 2.176767 2.586593 2.422155 3.478210 4.324601 6 7 8 9 10 6 H 0.000000 7 C 3.147826 0.000000 8 C 2.917617 1.336971 0.000000 9 H 4.138030 1.088484 2.121374 0.000000 10 H 3.815220 2.121340 1.088514 2.479740 0.000000 11 C 2.174016 2.499953 1.500859 3.496887 2.194176 12 H 2.422006 3.304369 2.149366 4.205172 2.451672 13 H 3.077397 3.115950 2.132856 4.052448 2.614636 14 C 2.784310 1.500800 2.499802 2.194132 3.496753 15 H 2.740377 2.132784 3.115848 2.614560 4.052370 16 H 3.833759 2.149389 3.304288 2.451736 4.205105 11 12 13 14 15 11 C 0.000000 12 H 1.107865 0.000000 13 H 1.110493 1.770964 0.000000 14 C 2.989696 3.907370 3.583052 0.000000 15 H 3.583148 4.306298 4.375355 1.110538 0.000000 16 H 3.907350 4.899827 4.306160 1.107868 1.770978 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700793 -1.193901 -0.312028 2 1 0 -1.249250 -2.107755 -0.021314 3 1 0 -0.616001 -1.219336 -1.415534 4 6 0 0.701073 -1.193640 0.312168 5 1 0 1.249589 -2.107488 0.021420 6 1 0 0.616399 -1.218741 1.415671 7 6 0 -0.667217 1.306993 0.043881 8 6 0 0.666874 1.307085 -0.043831 9 1 0 -1.237218 2.233380 0.085162 10 1 0 1.236671 2.233633 -0.085088 11 6 0 1.490477 0.054384 -0.114520 12 1 0 2.394717 0.158297 0.517080 13 1 0 1.857906 -0.069731 -1.155090 14 6 0 -1.490446 0.054105 0.114345 15 1 0 -1.857950 -0.070146 1.154920 16 1 0 -2.394682 0.157733 -0.517310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7113000 4.5415398 2.5448640 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.324306421174 -2.256145473206 -0.589647753359 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 -2.360739895682 -3.983079666411 -0.040277910363 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 -1.164072919280 -2.304211178663 -2.674971879355 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 1.324836395445 -2.255653313902 0.589911739884 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 2.361381466157 -3.982575353606 0.040477646199 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 1.164825570559 -2.303086809021 2.675230196701 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 -1.260856719831 2.469859067783 0.082922784870 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 C8 Shell 8 SP 6 bf 17 - 20 1.260209907093 2.470032280024 -0.082828873698 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 -2.338002479423 4.220476515548 0.160932569362 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.336970215315 4.220954525571 -0.160793304762 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 2.816593877117 0.102771069611 -0.216411724305 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 4.525358584617 0.299138291528 0.977139301225 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 3.510933297389 -0.131772658454 -2.182804046402 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -2.816534217850 0.102243264303 0.216080447098 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 -3.511016894439 -0.132556727889 2.182482217825 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -4.525293870017 0.298071693716 -0.977574513370 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 146.4429892434 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:\Transition_state\cyclohexene_pdt_opt_1_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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618505251796E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9997 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=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 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 -- -1.07421 -0.94992 -0.94373 -0.78955 -0.76555 Alpha occ. eigenvalues -- -0.64370 -0.61395 -0.55263 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47827 -0.47267 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40129 -0.34559 Alpha virt. eigenvalues -- 0.05573 0.15171 0.15377 0.16946 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07421 -0.94992 -0.94373 -0.78955 -0.76555 1 1 C 1S 0.37253 0.22607 -0.36368 -0.20708 -0.36619 2 1PX 0.04602 -0.15037 -0.06381 -0.15562 0.16482 3 1PY 0.07607 0.07424 0.06404 0.15980 0.05115 4 1PZ 0.04221 0.00834 -0.02668 0.00495 0.11796 5 2 H 1S 0.13758 0.11133 -0.18061 -0.12500 -0.22126 6 3 H 1S 0.15404 0.08929 -0.15314 -0.10279 -0.22759 7 4 C 1S 0.37255 -0.22677 -0.36320 -0.20705 0.36625 8 1PX -0.04603 -0.15024 0.06410 0.15559 0.16478 9 1PY 0.07606 -0.07417 0.06421 0.15983 -0.05109 10 1PZ -0.04222 0.00840 0.02668 -0.00496 0.11795 11 5 H 1S 0.13759 -0.11166 -0.18038 -0.12500 0.22125 12 6 H 1S 0.15405 -0.08960 -0.15292 -0.10275 0.22762 13 7 C 1S 0.33874 0.20552 0.45351 -0.18038 0.25641 14 1PX 0.06330 -0.16350 0.13835 -0.22763 -0.18872 15 1PY -0.09562 -0.08119 0.05790 -0.17472 0.01222 16 1PZ -0.00417 0.00984 -0.00668 0.01882 0.04219 17 8 C 1S 0.33874 -0.20462 0.45388 -0.18042 -0.25646 18 1PX -0.06328 -0.16380 -0.13806 0.22763 -0.18870 19 1PY -0.09562 0.08127 0.05774 -0.17467 -0.01229 20 1PZ 0.00417 0.00986 0.00665 -0.01884 0.04220 21 9 H 1S 0.10637 0.10356 0.19797 -0.09724 0.18342 22 10 H 1S 0.10636 -0.10317 0.19816 -0.09727 -0.18345 23 11 C 1S 0.35174 -0.47039 0.01485 0.37328 -0.06236 24 1PX -0.09828 -0.01248 -0.01793 0.14533 -0.01420 25 1PY -0.01022 -0.00194 0.18623 0.02903 -0.26155 26 1PZ 0.01707 -0.01388 -0.01429 -0.02721 0.08794 27 12 H 1S 0.12826 -0.22266 0.00428 0.22804 -0.01976 28 13 H 1S 0.13932 -0.20670 -0.00127 0.20595 -0.06223 29 14 C 1S 0.35175 0.47040 0.01394 0.37330 0.06231 30 1PX 0.09829 -0.01245 0.01793 -0.14534 -0.01423 31 1PY -0.01019 0.00229 0.18627 0.02900 0.26155 32 1PZ -0.01704 -0.01382 0.01431 0.02719 0.08791 33 15 H 1S 0.13933 0.20669 -0.00168 0.20594 0.06218 34 16 H 1S 0.12825 0.22265 0.00384 0.22806 0.01972 6 7 8 9 10 O O O O O Eigenvalues -- -0.64370 -0.61395 -0.55263 -0.52877 -0.50813 1 1 C 1S -0.13323 0.01381 -0.12676 -0.00855 0.04564 2 1PX -0.06076 -0.12892 0.14906 0.20591 0.30953 3 1PY 0.05481 -0.26610 0.16444 -0.14197 0.02841 4 1PZ 0.29149 -0.03611 -0.23894 0.26227 -0.05544 5 2 H 1S -0.02326 0.19013 -0.25645 0.05750 -0.11956 6 3 H 1S -0.25367 0.03039 0.11170 -0.17188 0.07838 7 4 C 1S 0.13323 0.01393 0.12674 -0.00854 0.04560 8 1PX -0.06080 0.12894 0.14902 -0.20594 -0.30954 9 1PY -0.05452 -0.26608 -0.16451 -0.14218 0.02842 10 1PZ 0.29152 0.03641 -0.23898 -0.26209 0.05542 11 5 H 1S 0.02308 0.19013 0.25647 0.05757 -0.11960 12 6 H 1S 0.25368 0.03061 -0.11176 -0.17180 0.07833 13 7 C 1S -0.25454 0.01568 -0.14196 0.00066 0.00379 14 1PX 0.17422 -0.18378 0.06966 -0.06674 -0.46466 15 1PY -0.10010 0.36174 -0.11023 -0.01719 -0.04186 16 1PZ 0.06535 0.01102 -0.15670 0.08703 0.01304 17 8 C 1S 0.25453 0.01581 0.14196 0.00068 0.00380 18 1PX 0.17408 0.18381 0.06966 0.06677 0.46468 19 1PY 0.09988 0.36182 0.11031 -0.01708 -0.04185 20 1PZ 0.06537 -0.01092 -0.15669 -0.08700 -0.01309 21 9 H 1S -0.23667 0.27337 -0.17099 0.01762 0.16184 22 10 H 1S 0.23648 0.27350 0.17103 0.01770 0.16179 23 11 C 1S -0.16409 0.00405 -0.11727 0.00856 -0.02499 24 1PX -0.11786 0.31386 -0.20622 -0.04362 -0.11102 25 1PY 0.16417 -0.00014 -0.06494 0.06034 0.30160 26 1PZ 0.19091 -0.01214 -0.25310 -0.44364 0.10589 27 12 H 1S -0.05873 0.16971 -0.28159 -0.20086 -0.01258 28 13 H 1S -0.22970 0.08163 0.06686 0.28342 -0.13602 29 14 C 1S 0.16407 0.00413 0.11730 0.00857 -0.02500 30 1PX -0.11762 -0.31396 -0.20627 0.04369 0.11086 31 1PY -0.16422 -0.00032 0.06489 0.06030 0.30158 32 1PZ 0.19080 0.01231 -0.25313 0.44365 -0.10586 33 15 H 1S 0.22959 0.08182 -0.06685 0.28341 -0.13599 34 16 H 1S 0.05865 0.16972 0.28164 -0.20093 -0.01256 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47827 -0.47267 -0.41843 -0.41194 1 1 C 1S 0.06604 0.01056 0.04028 0.03226 -0.00503 2 1PX 0.09554 0.15581 -0.00843 0.27642 0.36238 3 1PY 0.39101 -0.03109 0.28882 -0.04184 -0.00620 4 1PZ 0.08588 -0.31715 0.03471 0.39002 -0.24479 5 2 H 1S -0.23247 -0.09866 -0.15566 0.01627 -0.20818 6 3 H 1S -0.02934 0.24696 -0.01069 -0.29072 0.23065 7 4 C 1S 0.06604 -0.01057 -0.04022 0.03222 -0.00503 8 1PX -0.09572 0.15580 -0.00858 -0.27647 -0.36233 9 1PY 0.39098 0.03127 -0.28862 -0.04209 -0.00621 10 1PZ -0.08583 -0.31733 0.03479 -0.38996 0.24474 11 5 H 1S -0.23254 0.09858 0.15548 0.01636 -0.20815 12 6 H 1S -0.02923 -0.24708 0.01073 -0.29072 0.23058 13 7 C 1S -0.07103 -0.03472 0.04216 -0.00506 -0.02503 14 1PX -0.04361 0.03527 -0.00534 0.11826 0.23171 15 1PY 0.33667 -0.07416 -0.28127 0.00769 0.03079 16 1PZ 0.00836 0.26869 -0.01404 -0.06572 0.00298 17 8 C 1S -0.07106 0.03470 -0.04222 -0.00507 -0.02502 18 1PX 0.04352 0.03534 -0.00538 -0.11825 -0.23170 19 1PY 0.33641 0.07429 0.28146 0.00733 0.03063 20 1PZ -0.00842 0.26868 -0.01398 0.06570 -0.00277 21 9 H 1S 0.19572 -0.07679 -0.16551 -0.05344 -0.10152 22 10 H 1S 0.19552 0.07690 0.16561 -0.05368 -0.10159 23 11 C 1S 0.01583 -0.01655 -0.09649 0.01739 -0.03027 24 1PX -0.04412 -0.01478 0.45973 0.16617 0.29126 25 1PY -0.32308 -0.09609 0.00656 0.00892 0.07687 26 1PZ -0.03193 0.35507 -0.04856 0.24070 -0.11473 27 12 H 1S -0.05392 0.12924 0.21917 0.23894 0.13750 28 13 H 1S 0.04757 -0.25437 0.09900 -0.14017 0.15118 29 14 C 1S 0.01577 0.01658 0.09650 0.01734 -0.03030 30 1PX 0.04399 -0.01477 0.45963 -0.16624 -0.29141 31 1PY -0.32323 0.09590 -0.00654 0.00861 0.07675 32 1PZ 0.03176 0.35508 -0.04870 -0.24065 0.11476 33 15 H 1S 0.04749 0.25437 -0.09910 -0.14010 0.15125 34 16 H 1S -0.05375 -0.12929 -0.21903 0.23892 0.13754 16 17 18 19 20 O O V V V Eigenvalues -- -0.40129 -0.34559 0.05573 0.15171 0.15377 1 1 C 1S 0.01652 0.00370 -0.02057 0.11100 0.05660 2 1PX -0.00521 -0.04039 0.01803 -0.13192 0.54860 3 1PY 0.33756 0.03795 -0.03035 0.30836 -0.19233 4 1PZ -0.04209 0.04008 -0.01118 0.08369 0.09610 5 2 H 1S -0.24245 -0.00109 -0.00176 0.14601 0.08016 6 3 H 1S 0.03879 -0.04047 0.00444 0.00860 0.00170 7 4 C 1S -0.01658 -0.00370 -0.02058 0.11129 -0.05634 8 1PX -0.00482 -0.04033 -0.01802 0.13038 0.54889 9 1PY -0.33764 -0.03798 -0.03036 0.30802 0.19313 10 1PZ -0.04176 0.04004 0.01119 -0.08419 0.09580 11 5 H 1S 0.24255 0.00114 -0.00175 0.14625 -0.07983 12 6 H 1S -0.03863 0.04041 0.00443 0.00868 -0.00168 13 7 C 1S -0.00559 -0.00021 0.00088 -0.09769 -0.01333 14 1PX 0.02661 0.03977 -0.04903 0.10102 0.11278 15 1PY 0.33261 -0.00743 -0.00024 0.27038 0.02634 16 1PZ 0.03174 0.62642 -0.68991 -0.03739 0.00042 17 8 C 1S 0.00565 0.00024 0.00092 -0.09793 0.01299 18 1PX 0.02675 0.03986 0.04906 -0.10148 0.11247 19 1PY -0.33272 0.00736 -0.00032 0.27064 -0.02547 20 1PZ 0.03165 0.62643 0.68991 0.03744 0.00049 21 9 H 1S 0.24166 -0.00376 0.00206 -0.15897 0.07851 22 10 H 1S -0.24167 0.00378 0.00203 -0.15870 -0.07896 23 11 C 1S 0.00210 -0.00035 0.00798 -0.01851 -0.11415 24 1PX -0.00723 -0.01555 -0.00959 0.01646 0.23294 25 1PY 0.38141 -0.00583 -0.01541 0.47158 0.17756 26 1PZ 0.03457 -0.21398 -0.01014 -0.06412 -0.06444 27 12 H 1S 0.04336 -0.13313 -0.08194 -0.01059 -0.13891 28 13 H 1S -0.06521 0.18920 0.11216 0.00759 -0.03364 29 14 C 1S -0.00212 0.00036 0.00799 -0.01882 0.11422 30 1PX -0.00699 -0.01549 0.00960 -0.01727 0.23311 31 1PY -0.38136 0.00584 -0.01539 0.47169 -0.17624 32 1PZ 0.03469 -0.21405 0.01015 0.06425 -0.06432 33 15 H 1S 0.06525 -0.18927 0.11218 0.00748 0.03375 34 16 H 1S -0.04352 0.13314 -0.08196 -0.01099 0.13887 21 22 23 24 25 V V V V V Eigenvalues -- 0.16946 0.17365 0.18256 0.20905 0.21340 1 1 C 1S 0.20456 0.12841 0.19088 -0.10853 0.02827 2 1PX 0.07812 -0.12103 0.18679 -0.21433 0.07788 3 1PY 0.25431 0.23897 0.08550 -0.21044 0.07320 4 1PZ 0.23659 0.11046 0.29507 0.10257 -0.15169 5 2 H 1S 0.03376 0.01093 -0.09422 -0.23168 0.12287 6 3 H 1S 0.11210 0.03984 0.18320 0.22308 -0.18711 7 4 C 1S -0.20421 0.12873 -0.19086 0.10843 0.02831 8 1PX 0.07855 0.12111 0.18688 -0.21433 -0.07803 9 1PY -0.25359 0.23951 -0.08556 0.21036 0.07337 10 1PZ 0.23635 -0.11092 0.29502 0.10237 0.15187 11 5 H 1S -0.03371 0.01098 0.09403 0.23162 0.12310 12 6 H 1S -0.11199 0.04007 -0.18313 -0.22284 -0.18737 13 7 C 1S -0.17020 0.16458 0.10555 0.05483 0.03624 14 1PX 0.17948 -0.12878 -0.29047 0.17654 -0.01781 15 1PY 0.22466 -0.28754 -0.15667 -0.03091 -0.01960 16 1PZ -0.02118 -0.02396 0.00921 -0.03866 0.08696 17 8 C 1S 0.17046 0.16435 -0.10556 -0.05485 0.03617 18 1PX 0.17972 0.12842 -0.29053 0.17653 0.01784 19 1PY -0.22491 -0.28709 0.15665 0.03099 -0.01954 20 1PZ -0.02118 0.02396 0.00928 -0.03859 -0.08698 21 9 H 1S 0.05045 0.05803 -0.13511 0.07800 -0.02227 22 10 H 1S -0.05053 0.05810 0.13509 -0.07801 -0.02226 23 11 C 1S 0.01121 -0.25472 0.14203 -0.01926 -0.01418 24 1PX 0.04393 0.40698 -0.26194 0.17428 0.15949 25 1PY -0.43461 -0.04337 0.12533 0.04993 0.01451 26 1PZ 0.08154 -0.14282 0.14942 0.26753 0.38593 27 12 H 1S -0.07360 -0.06479 -0.00766 -0.29009 -0.34341 28 13 H 1S 0.00849 -0.10255 0.16313 0.22855 0.33468 29 14 C 1S -0.01168 -0.25465 -0.14194 0.01933 -0.01426 30 1PX 0.04304 -0.40697 -0.26183 0.17439 -0.15935 31 1PY 0.43491 -0.04436 -0.12541 -0.04993 0.01442 32 1PZ 0.08185 0.14268 0.14943 0.26786 -0.38570 33 15 H 1S -0.00869 -0.10264 -0.16323 -0.22886 0.33450 34 16 H 1S 0.07347 -0.06482 0.00770 0.29032 -0.34313 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22411 0.22837 0.23395 0.23762 1 1 C 1S -0.12863 0.01845 -0.05145 0.03211 -0.14541 2 1PX 0.14957 0.07367 0.01644 -0.13688 0.03988 3 1PY 0.21208 0.23755 -0.08461 -0.07577 0.14671 4 1PZ -0.18867 -0.25288 -0.02697 0.23799 0.06362 5 2 H 1S 0.37431 0.27158 -0.00191 -0.19436 0.19178 6 3 H 1S -0.12418 -0.26860 0.01030 0.19526 0.14812 7 4 C 1S -0.12875 -0.01831 0.05142 0.03227 0.14561 8 1PX -0.14948 0.07361 0.01638 0.13684 0.03998 9 1PY 0.21213 -0.23766 0.08458 -0.07593 -0.14668 10 1PZ 0.18874 -0.25250 -0.02695 -0.23820 0.06375 11 5 H 1S 0.37439 -0.27158 0.00194 -0.19460 -0.19189 12 6 H 1S -0.12419 0.26820 -0.01033 0.19534 -0.14833 13 7 C 1S -0.14898 0.04742 -0.43904 -0.23777 0.07814 14 1PX 0.10270 -0.01367 -0.26848 0.19598 0.32215 15 1PY -0.15980 -0.02591 -0.01143 -0.16087 -0.32284 16 1PZ -0.02440 -0.02542 0.01018 0.01099 -0.01667 17 8 C 1S -0.14885 -0.04733 0.43912 -0.23759 -0.07836 18 1PX -0.10288 -0.01361 -0.26842 -0.19628 0.32190 19 1PY -0.15995 0.02602 0.01158 -0.16120 0.32268 20 1PZ 0.02440 -0.02538 0.01015 -0.01099 -0.01664 21 9 H 1S 0.28699 -0.02380 0.20992 0.36662 0.32572 22 10 H 1S 0.28709 0.02362 -0.21015 0.36684 -0.32533 23 11 C 1S -0.12632 0.04602 -0.28327 -0.06883 -0.03472 24 1PX -0.11445 0.02568 -0.01731 -0.02595 -0.19941 25 1PY -0.02097 0.04416 -0.01989 0.15813 0.03657 26 1PZ -0.08067 0.31878 0.08087 0.14721 -0.01526 27 12 H 1S 0.21484 -0.23367 0.16110 -0.03294 0.16146 28 13 H 1S 0.03822 0.25060 0.25767 0.18233 0.06365 29 14 C 1S -0.12629 -0.04589 0.28340 -0.06873 0.03461 30 1PX 0.11449 0.02565 -0.01732 0.02611 -0.19941 31 1PY -0.02089 -0.04421 0.01986 0.15813 -0.03651 32 1PZ 0.08077 0.31891 0.08087 -0.14696 -0.01529 33 15 H 1S 0.03813 -0.25077 -0.25772 0.18208 -0.06356 34 16 H 1S 0.21491 0.23365 -0.16118 -0.03274 -0.16142 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24413 0.24682 1 1 C 1S -0.00623 -0.38443 -0.36181 -0.11627 2 1PX 0.05951 0.00711 0.12246 -0.05380 3 1PY -0.01826 0.10870 0.09246 0.10919 4 1PZ -0.08633 0.07658 0.25053 0.03901 5 2 H 1S 0.04481 0.29710 0.25503 0.10310 6 3 H 1S -0.05727 0.31182 0.41671 0.10837 7 4 C 1S -0.00631 0.38486 -0.36133 0.11619 8 1PX -0.05949 0.00722 -0.12236 -0.05383 9 1PY -0.01814 -0.10875 0.09199 -0.10917 10 1PZ 0.08637 0.07700 -0.25053 0.03903 11 5 H 1S 0.04492 -0.29731 0.25439 -0.10302 12 6 H 1S -0.05725 -0.31243 0.41646 -0.10832 13 7 C 1S -0.14769 0.06205 0.04999 -0.23644 14 1PX 0.14485 -0.09703 -0.04290 -0.23017 15 1PY -0.02929 0.23161 0.03672 -0.20097 16 1PZ -0.02338 0.01037 0.02338 0.01836 17 8 C 1S -0.14777 -0.06197 0.04976 0.23639 18 1PX -0.14476 -0.09693 0.04297 -0.23025 19 1PY -0.02949 -0.23158 0.03662 0.20095 20 1PZ 0.02339 0.01040 -0.02338 0.01840 21 9 H 1S 0.18932 -0.24441 -0.07388 0.18787 22 10 H 1S 0.18944 0.24430 -0.07368 -0.18782 23 11 C 1S 0.37868 -0.10762 0.07015 0.30946 24 1PX 0.18807 0.06599 0.03336 0.17660 25 1PY 0.04365 0.05303 -0.08482 0.02560 26 1PZ -0.09195 -0.01191 0.09188 -0.05253 27 12 H 1S -0.30974 0.03066 -0.10584 -0.25777 28 13 H 1S -0.34367 0.04468 -0.00521 -0.25736 29 14 C 1S 0.37880 0.10758 0.07030 -0.30927 30 1PX -0.18815 0.06602 -0.03344 0.17655 31 1PY 0.04364 -0.05298 -0.08494 -0.02554 32 1PZ 0.09187 -0.01169 -0.09178 -0.05245 33 15 H 1S -0.34367 -0.04478 -0.00542 0.25715 34 16 H 1S -0.30989 -0.03052 -0.10594 0.25766 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08548 2 1PX -0.01503 1.00757 3 1PY -0.03554 0.03967 1.03964 4 1PZ -0.02749 -0.02913 -0.03518 1.11260 5 2 H 1S 0.51239 -0.41660 -0.68758 0.25512 0.87796 6 3 H 1S 0.50638 0.07871 0.00706 -0.84298 0.01558 7 4 C 1S 0.20061 0.40137 0.01664 0.18190 -0.00980 8 1PX -0.40141 -0.60093 -0.00809 -0.31602 0.00539 9 1PY 0.01652 0.00789 0.08801 0.00248 -0.00662 10 1PZ -0.18189 -0.31597 -0.00258 -0.06750 0.00639 11 5 H 1S -0.00979 -0.00536 -0.00663 -0.00638 -0.00376 12 6 H 1S 0.00275 -0.00587 0.00615 -0.00808 -0.00651 13 7 C 1S -0.00005 -0.00662 -0.00628 0.00628 0.03628 14 1PX -0.00431 0.01039 0.01221 -0.00396 -0.02945 15 1PY 0.00579 -0.01065 0.01736 0.00013 -0.04842 16 1PZ -0.00312 -0.00756 -0.00775 -0.00845 -0.00417 17 8 C 1S -0.02270 -0.00671 -0.01596 -0.01129 0.00967 18 1PX 0.00740 -0.02200 0.01601 0.00227 -0.00075 19 1PY 0.01464 0.01603 0.00095 0.01015 -0.00545 20 1PZ 0.01530 -0.01368 0.01875 0.00683 -0.00490 21 9 H 1S 0.03288 -0.03022 0.05194 0.01596 -0.01101 22 10 H 1S 0.00915 0.00195 0.00383 0.00498 0.00894 23 11 C 1S -0.00373 -0.00562 -0.00607 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H 1S 0.87796 12 6 H 1S 0.01555 0.86754 13 7 C 1S 0.00967 0.00057 1.10972 14 1PX 0.00076 0.00332 -0.04116 0.99959 15 1PY -0.00545 -0.00145 0.04520 -0.03500 1.02897 16 1PZ 0.00491 0.00952 0.00065 -0.00120 0.00289 17 8 C 1S 0.03628 -0.00163 0.32664 0.50997 -0.02047 18 1PX 0.02947 -0.00381 -0.50995 -0.59499 0.00834 19 1PY -0.04842 0.00192 -0.02056 -0.00849 0.13178 20 1PZ 0.00416 -0.00793 0.03222 0.10614 -0.00144 21 9 H 1S 0.00894 -0.00045 0.56869 -0.41795 0.68295 22 10 H 1S -0.01101 0.00236 -0.01954 -0.01720 0.00672 23 11 C 1S -0.01011 0.00031 0.00064 -0.00823 0.00950 24 1PX 0.01046 0.00096 0.00968 0.02026 0.00431 25 1PY 0.00311 0.00636 -0.00127 -0.02485 0.01302 26 1PZ -0.00171 -0.00800 0.00112 -0.00460 0.00015 27 12 H 1S 0.00499 -0.01282 0.02909 0.03372 0.00073 28 13 H 1S -0.01437 0.06111 0.01568 0.02779 0.00026 29 14 C 1S 0.03534 -0.00902 0.23082 -0.21607 -0.37402 30 1PX 0.03328 -0.00387 0.28225 -0.15593 -0.38484 31 1PY -0.05110 0.01296 0.39323 -0.34599 -0.46667 32 1PZ -0.01382 0.00689 -0.03094 0.03049 0.04568 33 15 H 1S 0.00233 0.01040 -0.00014 0.00175 0.00214 34 16 H 1S -0.01137 0.00579 -0.00585 -0.00456 0.00488 16 17 18 19 20 16 1PZ 1.01836 17 8 C 1S -0.03218 1.10974 18 1PX 0.10617 0.04116 0.99957 19 1PY 0.00136 0.04518 0.03500 1.02899 20 1PZ 0.96765 -0.00064 -0.00119 -0.00289 1.01835 21 9 H 1S 0.03000 -0.01954 0.01719 0.00672 -0.00172 22 10 H 1S 0.00171 0.56866 0.41782 0.68305 -0.02995 23 11 C 1S 0.00394 0.23080 0.21613 -0.37392 -0.01542 24 1PX -0.01089 -0.28236 -0.15611 0.38491 0.02511 25 1PY -0.00428 0.39318 0.34606 -0.46652 -0.02619 26 1PZ -0.07085 0.03099 0.03054 -0.04574 0.14615 27 12 H 1S -0.08180 -0.00585 0.00457 0.00487 0.02942 28 13 H 1S 0.10744 -0.00015 -0.00175 0.00215 -0.04107 29 14 C 1S 0.01536 0.00064 0.00822 0.00950 -0.00395 30 1PX 0.02504 -0.00967 0.02024 -0.00432 -0.01089 31 1PY 0.02610 -0.00126 0.02485 0.01302 0.00428 32 1PZ 0.14618 -0.00112 -0.00460 -0.00014 -0.07086 33 15 H 1S 0.04108 0.01568 -0.02780 0.00027 -0.10746 34 16 H 1S -0.02942 0.02910 -0.03372 0.00071 0.08182 21 22 23 24 25 21 9 H 1S 0.86797 22 10 H 1S -0.01712 0.86798 23 11 C 1S 0.04600 -0.02031 1.08177 24 1PX -0.05109 0.01853 0.04522 1.05374 25 1PY 0.06769 -0.02249 -0.00929 0.00680 0.98994 26 1PZ 0.00577 -0.00532 -0.01070 0.02105 0.01997 27 12 H 1S -0.00801 -0.00880 0.50841 0.66934 0.08174 28 13 H 1S -0.00384 0.00900 0.50234 0.25361 -0.10174 29 14 C 1S -0.02031 0.04600 -0.01992 0.02067 -0.00822 30 1PX -0.01853 0.05107 -0.02067 0.02055 -0.00836 31 1PY -0.02248 0.06769 -0.00823 0.00837 -0.02739 32 1PZ 0.00531 -0.00576 0.00414 -0.00451 -0.00056 33 15 H 1S 0.00899 -0.00384 0.00073 -0.00044 0.00324 34 16 H 1S -0.00879 -0.00801 0.00648 -0.00512 -0.00095 26 27 28 29 30 26 1PZ 1.13075 27 12 H 1S 0.50349 0.86747 28 13 H 1S -0.79637 0.02183 0.86093 29 14 C 1S -0.00414 0.00648 0.00073 1.08176 30 1PX -0.00451 0.00512 0.00044 -0.04521 1.05375 31 1PY 0.00056 -0.00095 0.00324 -0.00929 -0.00678 32 1PZ 0.00469 0.00317 -0.00865 0.01067 0.02102 33 15 H 1S 0.00865 0.01106 -0.01258 0.50229 -0.25370 34 16 H 1S -0.00317 -0.00071 0.01106 0.50841 -0.66931 31 32 33 34 31 1PY 0.98993 32 1PZ -0.01997 1.13077 33 15 H 1S -0.10181 0.79636 0.86093 34 16 H 1S 0.08154 -0.50354 0.02184 0.86747 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08548 2 1PX 0.00000 1.00757 3 1PY 0.00000 0.00000 1.03964 4 1PZ 0.00000 0.00000 0.00000 1.11260 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.87796 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 0.86755 7 4 C 1S 0.00000 1.08548 8 1PX 0.00000 0.00000 1.00758 9 1PY 0.00000 0.00000 0.00000 1.03964 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11256 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 0.87796 12 6 H 1S 0.00000 0.86754 13 7 C 1S 0.00000 0.00000 1.10972 14 1PX 0.00000 0.00000 0.00000 0.99959 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02897 16 1PZ 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 1PZ 1.01836 17 8 C 1S 0.00000 1.10974 18 1PX 0.00000 0.00000 0.99957 19 1PY 0.00000 0.00000 0.00000 1.02899 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01835 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 0.86797 22 10 H 1S 0.00000 0.86798 23 11 C 1S 0.00000 0.00000 1.08177 24 1PX 0.00000 0.00000 0.00000 1.05374 25 1PY 0.00000 0.00000 0.00000 0.00000 0.98994 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 1.13075 27 12 H 1S 0.00000 0.86747 28 13 H 1S 0.00000 0.00000 0.86093 29 14 C 1S 0.00000 0.00000 0.00000 1.08176 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05375 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.98993 32 1PZ 0.00000 1.13077 33 15 H 1S 0.00000 0.00000 0.86093 34 16 H 1S 0.00000 0.00000 0.00000 0.86747 Gross orbital populations: 1 1 1 C 1S 1.08548 2 1PX 1.00757 3 1PY 1.03964 4 1PZ 1.11260 5 2 H 1S 0.87796 6 3 H 1S 0.86755 7 4 C 1S 1.08548 8 1PX 1.00758 9 1PY 1.03964 10 1PZ 1.11256 11 5 H 1S 0.87796 12 6 H 1S 0.86754 13 7 C 1S 1.10972 14 1PX 0.99959 15 1PY 1.02897 16 1PZ 1.01836 17 8 C 1S 1.10974 18 1PX 0.99957 19 1PY 1.02899 20 1PZ 1.01835 21 9 H 1S 0.86797 22 10 H 1S 0.86798 23 11 C 1S 1.08177 24 1PX 1.05374 25 1PY 0.98994 26 1PZ 1.13075 27 12 H 1S 0.86747 28 13 H 1S 0.86093 29 14 C 1S 1.08176 30 1PX 1.05375 31 1PY 0.98993 32 1PZ 1.13077 33 15 H 1S 0.86093 34 16 H 1S 0.86747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245290 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877956 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867554 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245265 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877957 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867545 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156643 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.156644 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867966 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867978 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.256197 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867468 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 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 0.860933 0.000000 0.000000 0.000000 14 C 0.000000 4.256204 0.000000 0.000000 15 H 0.000000 0.000000 0.860934 0.000000 16 H 0.000000 0.000000 0.000000 0.867466 Mulliken charges: 1 1 C -0.245290 2 H 0.122044 3 H 0.132446 4 C -0.245265 5 H 0.122043 6 H 0.132455 7 C -0.156643 8 C -0.156644 9 H 0.132034 10 H 0.132022 11 C -0.256197 12 H 0.132532 13 H 0.139067 14 C -0.256204 15 H 0.139066 16 H 0.132534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009201 4 C 0.009233 7 C -0.024610 8 C -0.024622 11 C 0.015402 14 C 0.015396 APT charges: 1 1 C -0.217320 2 H 0.113947 3 H 0.117545 4 C -0.217287 5 H 0.113935 6 H 0.117552 7 C -0.129118 8 C -0.129125 9 H 0.139676 10 H 0.139651 11 C -0.292122 12 H 0.134524 13 H 0.132873 14 C -0.292147 15 H 0.132863 16 H 0.134526 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014172 4 C 0.014200 7 C 0.010557 8 C 0.010526 11 C -0.024725 14 C -0.024758 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3718 Z= 0.0000 Tot= 0.3718 N-N= 1.464429892434D+02 E-N=-2.509607950808D+02 KE=-2.116777794329D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074209 -1.102646 2 O -0.949919 -0.977650 3 O -0.943729 -0.961586 4 O -0.789546 -0.800000 5 O -0.765551 -0.783384 6 O -0.643696 -0.666782 7 O -0.613947 -0.609350 8 O -0.552632 -0.577841 9 O -0.528767 -0.535116 10 O -0.508130 -0.473795 11 O -0.486570 -0.479524 12 O -0.478266 -0.493994 13 O -0.472673 -0.473728 14 O -0.418431 -0.440373 15 O -0.411937 -0.427117 16 O -0.401290 -0.410099 17 O -0.345595 -0.370904 18 V 0.055735 -0.251854 19 V 0.151707 -0.185181 20 V 0.153770 -0.180225 21 V 0.169456 -0.180536 22 V 0.173649 -0.189194 23 V 0.182561 -0.194482 24 V 0.209050 -0.223841 25 V 0.213400 -0.229215 26 V 0.218690 -0.234947 27 V 0.224113 -0.217972 28 V 0.228366 -0.225522 29 V 0.233953 -0.211891 30 V 0.237616 -0.187485 31 V 0.239421 -0.235694 32 V 0.241700 -0.235117 33 V 0.244134 -0.229703 34 V 0.246817 -0.202490 Total kinetic energy from orbitals=-2.116777794329D+01 Exact polarizability: 59.567 0.002 39.688 -2.192 0.002 28.853 Approx polarizability: 42.263 0.001 26.399 -1.781 0.001 20.191 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 --- -4.3694 -3.0463 -2.5933 0.0075 0.0134 0.1626 Low frequencies --- 119.4266 243.6691 343.3876 Diagonal vibrational polarizability: 3.6264067 1.9679663 6.5503356 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 -- 119.4266 243.6691 343.3876 Red. masses -- 1.7422 1.7376 1.8423 Frc consts -- 0.0146 0.0608 0.1280 IR Inten -- 0.8570 0.2430 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.06 -0.06 -0.05 0.13 -0.01 0.01 0.02 2 1 0.01 0.00 0.19 -0.04 0.03 0.44 0.01 0.01 0.05 3 1 0.02 -0.21 0.06 -0.25 -0.32 0.12 -0.02 -0.03 0.02 4 6 0.01 0.04 0.06 0.06 -0.05 -0.13 0.01 0.01 -0.02 5 1 0.01 0.00 0.19 0.04 0.03 -0.44 -0.01 0.01 -0.05 6 1 0.02 0.21 0.06 0.25 -0.32 -0.12 0.01 -0.03 -0.02 7 6 0.02 0.00 0.09 0.00 0.02 -0.06 0.01 -0.02 0.18 8 6 0.02 0.00 0.09 0.00 0.02 0.06 -0.01 -0.02 -0.18 9 1 0.03 0.00 0.26 0.00 0.03 -0.13 0.05 -0.01 0.43 10 1 0.03 0.00 0.26 0.00 0.03 0.13 -0.05 -0.01 -0.43 11 6 -0.02 -0.01 -0.14 0.01 0.04 0.05 0.05 0.01 0.04 12 1 0.15 -0.05 -0.38 -0.05 0.01 0.16 -0.13 0.12 0.29 13 1 -0.30 -0.02 -0.24 0.12 0.15 0.08 0.35 -0.07 0.16 14 6 -0.02 0.01 -0.14 -0.01 0.04 -0.05 -0.05 0.01 -0.04 15 1 -0.30 0.02 -0.24 -0.12 0.15 -0.08 -0.35 -0.07 -0.16 16 1 0.15 0.05 -0.38 0.05 0.01 -0.16 0.13 0.12 -0.29 4 5 6 A A A Frequencies -- 469.4803 480.1094 672.1895 Red. masses -- 2.7740 4.2410 1.7008 Frc consts -- 0.3602 0.5760 0.4528 IR Inten -- 7.2696 0.2507 43.4906 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.16 0.06 -0.04 0.17 0.05 -0.03 0.01 0.03 2 1 0.05 0.13 -0.22 0.13 0.04 -0.01 0.00 -0.09 -0.27 3 1 0.31 0.38 0.05 -0.07 0.29 0.04 0.10 0.28 0.01 4 6 0.14 -0.16 0.06 0.04 0.17 -0.05 -0.03 -0.01 0.03 5 1 0.05 -0.13 -0.22 -0.13 0.04 0.01 0.00 0.09 -0.27 6 1 0.31 -0.38 0.05 0.07 0.29 -0.04 0.10 -0.28 0.02 7 6 -0.11 0.10 -0.01 -0.01 -0.19 -0.08 0.09 -0.12 0.00 8 6 -0.11 -0.10 -0.01 0.01 -0.19 0.08 0.09 0.12 0.00 9 1 -0.03 0.14 -0.05 0.12 -0.09 -0.24 0.01 -0.14 -0.31 10 1 -0.03 -0.14 -0.05 -0.12 -0.09 0.24 0.01 0.14 -0.31 11 6 -0.05 -0.09 -0.01 0.27 0.00 -0.04 -0.05 0.05 0.04 12 1 0.04 0.04 -0.17 0.24 -0.02 -0.01 0.11 -0.07 -0.20 13 1 -0.20 -0.09 -0.08 0.32 0.07 -0.03 -0.34 0.01 -0.08 14 6 -0.05 0.09 -0.01 -0.27 0.00 0.04 -0.05 -0.05 0.04 15 1 -0.20 0.09 -0.08 -0.32 0.07 0.03 -0.34 -0.01 -0.08 16 1 0.04 -0.04 -0.17 -0.24 -0.02 0.01 0.11 0.07 -0.20 7 8 9 A A A Frequencies -- 764.0152 806.2207 918.5780 Red. masses -- 1.3113 1.3468 2.3137 Frc consts -- 0.4510 0.5158 1.1502 IR Inten -- 31.2807 6.5425 18.5252 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.05 -0.01 0.04 -0.05 -0.09 -0.13 0.04 2 1 0.03 0.04 0.17 0.01 0.11 0.25 -0.10 -0.24 -0.44 3 1 -0.15 -0.16 -0.04 -0.05 -0.29 -0.03 0.17 0.21 0.02 4 6 0.01 0.01 -0.05 0.01 0.04 0.05 -0.09 0.13 0.04 5 1 0.03 -0.04 0.17 -0.01 0.11 -0.25 -0.10 0.24 -0.44 6 1 -0.15 0.16 -0.04 0.05 -0.29 0.03 0.17 -0.21 0.02 7 6 -0.03 0.05 0.07 0.00 -0.03 0.02 -0.05 0.12 -0.01 8 6 -0.03 -0.05 0.07 0.00 -0.03 -0.02 -0.05 -0.12 -0.01 9 1 -0.05 0.07 -0.57 0.05 -0.01 0.24 -0.02 0.12 0.04 10 1 -0.05 -0.07 -0.57 -0.05 -0.01 -0.24 -0.02 -0.12 0.04 11 6 0.03 -0.02 0.03 0.04 0.01 0.09 0.12 0.02 0.01 12 1 0.13 -0.08 -0.11 0.25 0.02 -0.27 0.23 0.03 -0.17 13 1 -0.13 0.11 -0.05 -0.33 -0.10 -0.06 -0.01 -0.07 -0.03 14 6 0.03 0.02 0.03 -0.04 0.01 -0.09 0.12 -0.02 0.01 15 1 -0.13 -0.11 -0.05 0.33 -0.10 0.06 -0.01 0.07 -0.03 16 1 0.13 0.08 -0.11 -0.25 0.02 0.27 0.23 -0.03 -0.17 10 11 12 A A A Frequencies -- 929.2080 942.4709 960.7490 Red. masses -- 1.6639 1.5033 1.9427 Frc consts -- 0.8464 0.7868 1.0565 IR Inten -- 5.9414 4.4355 0.6176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.10 0.03 -0.02 -0.01 0.05 0.07 0.10 0.05 2 1 -0.11 -0.14 -0.29 -0.13 0.01 -0.14 0.15 0.05 0.12 3 1 0.05 0.20 0.02 0.34 -0.02 0.06 -0.02 0.07 0.02 4 6 0.06 -0.10 -0.03 -0.02 0.01 0.05 -0.07 0.10 -0.05 5 1 0.11 -0.14 0.29 -0.13 -0.01 -0.14 -0.15 0.05 -0.12 6 1 -0.05 0.20 -0.02 0.34 0.02 0.06 0.02 0.07 -0.02 7 6 -0.01 0.05 -0.06 0.02 -0.01 0.08 0.00 -0.05 -0.11 8 6 0.01 0.05 0.06 0.02 0.01 0.08 0.00 -0.05 0.11 9 1 0.05 0.06 0.48 0.00 0.00 -0.34 -0.01 -0.09 0.54 10 1 -0.05 0.06 -0.48 0.00 0.00 -0.34 0.01 -0.09 -0.54 11 6 0.08 0.03 0.03 -0.03 0.00 -0.11 -0.09 -0.04 -0.01 12 1 0.15 -0.03 -0.09 -0.22 -0.03 0.22 -0.16 -0.23 0.14 13 1 -0.05 0.20 -0.04 0.32 0.10 0.03 0.02 0.12 0.01 14 6 -0.08 0.03 -0.03 -0.03 0.00 -0.11 0.09 -0.04 0.01 15 1 0.05 0.20 0.04 0.32 -0.10 0.03 -0.02 0.12 -0.01 16 1 -0.15 -0.03 0.09 -0.22 0.03 0.22 0.15 -0.23 -0.14 13 14 15 A A A Frequencies -- 995.0678 1027.9501 1071.7377 Red. masses -- 1.9160 2.1206 2.0043 Frc consts -- 1.1178 1.3202 1.3564 IR Inten -- 15.7863 9.1562 0.9104 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.02 0.06 0.01 0.03 -0.02 -0.02 -0.12 2 1 0.41 -0.30 -0.05 0.36 -0.17 0.09 -0.01 0.04 0.13 3 1 -0.04 0.05 -0.02 -0.03 -0.02 0.01 -0.08 -0.28 -0.08 4 6 0.05 0.10 -0.02 -0.06 0.02 -0.03 0.02 -0.02 0.12 5 1 0.41 0.30 -0.05 -0.35 -0.17 -0.09 0.01 0.04 -0.13 6 1 -0.04 -0.05 -0.02 0.03 -0.02 -0.01 0.08 -0.28 0.08 7 6 0.05 0.08 0.00 -0.04 0.15 0.03 -0.02 0.05 -0.11 8 6 0.05 -0.08 0.00 0.04 0.15 -0.03 0.02 0.05 0.11 9 1 0.32 0.23 -0.03 -0.24 0.01 -0.03 -0.01 0.04 0.21 10 1 0.32 -0.23 -0.03 0.24 0.01 0.03 0.01 0.04 -0.21 11 6 -0.14 -0.02 0.02 0.10 -0.10 0.01 0.05 -0.01 -0.11 12 1 -0.15 -0.01 0.09 0.13 -0.42 -0.02 -0.09 0.30 0.07 13 1 -0.04 -0.03 0.03 0.05 -0.17 0.01 0.29 -0.33 0.05 14 6 -0.14 0.02 0.02 -0.10 -0.10 -0.01 -0.05 -0.01 0.11 15 1 -0.04 0.03 0.03 -0.05 -0.17 -0.01 -0.29 -0.33 -0.05 16 1 -0.15 0.01 0.09 -0.13 -0.42 0.02 0.09 0.30 -0.07 16 17 18 A A A Frequencies -- 1108.9235 1122.2864 1156.1658 Red. masses -- 1.1195 1.2307 1.1447 Frc consts -- 0.8111 0.9133 0.9015 IR Inten -- 4.2414 1.7838 0.9655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.07 0.02 0.02 0.00 0.01 -0.03 2 1 0.13 -0.07 0.01 0.32 -0.22 -0.03 -0.28 0.16 -0.02 3 1 -0.26 0.18 -0.02 -0.27 0.23 -0.01 0.17 -0.19 -0.01 4 6 -0.01 -0.01 0.00 0.07 0.02 -0.02 0.00 -0.01 -0.03 5 1 0.13 0.07 0.01 -0.32 -0.22 0.03 -0.28 -0.16 -0.02 6 1 -0.26 -0.18 -0.02 0.27 0.24 0.01 0.17 0.19 -0.01 7 6 0.00 -0.02 0.05 0.01 0.00 -0.01 0.03 0.03 0.01 8 6 0.00 0.02 0.05 -0.01 0.00 0.01 0.03 -0.03 0.01 9 1 -0.09 -0.06 -0.11 -0.14 -0.10 0.01 0.23 0.14 -0.02 10 1 -0.09 0.06 -0.11 0.14 -0.10 -0.01 0.23 -0.14 -0.02 11 6 0.02 -0.01 -0.04 -0.04 -0.03 0.05 -0.03 0.05 0.03 12 1 -0.03 0.35 -0.02 -0.02 0.37 -0.04 -0.01 0.48 -0.07 13 1 0.08 -0.46 0.05 -0.09 -0.17 0.04 -0.10 -0.05 0.01 14 6 0.02 0.01 -0.04 0.04 -0.03 -0.05 -0.03 -0.05 0.03 15 1 0.08 0.46 0.05 0.09 -0.17 -0.04 -0.10 0.05 0.01 16 1 -0.03 -0.34 -0.02 0.02 0.37 0.04 -0.01 -0.48 -0.07 19 20 21 A A A Frequencies -- 1168.7868 1184.5599 1193.3342 Red. masses -- 1.2395 1.4374 1.3884 Frc consts -- 0.9976 1.1884 1.1649 IR Inten -- 0.1099 1.4620 0.1889 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.05 0.08 -0.01 0.11 0.03 -0.06 -0.06 2 1 0.42 -0.23 0.07 0.03 -0.04 -0.04 -0.07 0.02 -0.04 3 1 -0.15 -0.04 -0.06 0.22 0.04 0.09 0.36 -0.25 -0.02 4 6 -0.05 -0.04 0.05 -0.08 -0.01 -0.11 0.03 0.06 -0.06 5 1 -0.42 -0.23 -0.07 -0.03 -0.04 0.04 -0.07 -0.02 -0.04 6 1 0.15 -0.04 0.06 -0.22 0.04 -0.09 0.36 0.25 -0.02 7 6 0.01 -0.02 0.01 0.00 0.00 -0.02 -0.02 -0.04 0.01 8 6 -0.01 -0.02 -0.01 0.00 0.00 0.02 -0.02 0.04 0.01 9 1 0.34 0.20 -0.03 0.32 0.20 0.00 -0.17 -0.11 0.01 10 1 -0.34 0.20 0.03 -0.32 0.20 0.00 -0.17 0.11 0.01 11 6 0.01 0.05 -0.02 0.01 0.03 0.01 -0.02 -0.07 0.05 12 1 -0.03 -0.01 0.04 0.01 0.16 -0.04 0.03 -0.17 -0.01 13 1 -0.02 0.26 -0.04 -0.07 -0.49 0.04 -0.04 -0.46 0.08 14 6 -0.01 0.04 0.02 -0.01 0.03 -0.01 -0.02 0.07 0.05 15 1 0.02 0.26 0.04 0.07 -0.49 -0.04 -0.04 0.46 0.08 16 1 0.03 -0.01 -0.04 -0.01 0.16 0.04 0.03 0.17 -0.01 22 23 24 A A A Frequencies -- 1226.0275 1268.1970 1269.7622 Red. masses -- 1.0652 1.0977 1.1221 Frc consts -- 0.9433 1.0401 1.0659 IR Inten -- 0.9909 58.6863 0.0083 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 2 1 0.18 -0.10 0.02 0.01 -0.03 -0.08 0.07 -0.03 0.07 3 1 0.43 -0.20 0.06 -0.01 -0.06 0.00 0.11 0.03 0.00 4 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 5 1 -0.18 -0.10 -0.02 0.01 0.03 -0.08 -0.07 -0.03 -0.07 6 1 -0.43 -0.20 -0.06 -0.01 0.06 0.00 -0.11 0.03 0.00 7 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 -0.23 -0.15 0.01 -0.03 -0.01 0.00 0.06 0.03 0.00 10 1 0.23 -0.15 -0.01 -0.03 0.01 0.00 -0.06 0.03 0.00 11 6 0.02 0.00 -0.01 0.06 -0.01 -0.02 -0.07 0.00 0.02 12 1 -0.01 0.31 -0.03 -0.26 0.04 0.41 0.25 -0.04 -0.41 13 1 -0.03 0.23 -0.06 -0.46 -0.03 -0.18 0.45 0.04 0.18 14 6 -0.02 0.00 0.01 0.06 0.01 -0.02 0.07 0.00 -0.02 15 1 0.03 0.23 0.06 -0.46 0.03 -0.18 -0.45 0.04 -0.18 16 1 0.01 0.31 0.03 -0.26 -0.04 0.41 -0.25 -0.04 0.41 25 26 27 A A A Frequencies -- 1283.5883 1289.0327 1293.2826 Red. masses -- 2.0736 1.1012 1.2395 Frc consts -- 2.0129 1.0780 1.2214 IR Inten -- 0.0460 19.3862 8.7692 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.08 0.00 -0.03 -0.04 -0.04 0.00 -0.08 -0.03 2 1 -0.09 0.10 0.11 0.04 0.10 0.48 -0.11 0.15 0.41 3 1 -0.33 0.25 -0.05 0.27 0.41 -0.01 0.17 0.48 -0.02 4 6 -0.17 -0.08 0.00 0.03 -0.04 0.04 0.00 0.08 -0.03 5 1 0.09 0.10 -0.11 -0.04 0.10 -0.48 -0.11 -0.15 0.42 6 1 0.33 0.25 0.05 -0.27 0.41 0.01 0.17 -0.48 -0.02 7 6 0.00 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 8 6 0.00 -0.03 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 9 1 -0.38 -0.26 0.03 0.02 0.02 0.00 0.01 0.00 0.00 10 1 0.38 -0.26 -0.03 -0.02 0.02 0.00 0.01 0.00 0.00 11 6 0.03 0.10 0.00 0.01 -0.01 0.00 0.01 -0.04 0.00 12 1 0.10 0.09 -0.12 -0.05 -0.02 0.07 -0.03 0.10 0.04 13 1 0.07 -0.04 0.04 -0.07 -0.02 -0.02 -0.06 0.10 -0.04 14 6 -0.03 0.10 0.00 -0.01 -0.01 0.00 0.01 0.04 0.00 15 1 -0.07 -0.04 -0.04 0.07 -0.02 0.02 -0.06 -0.10 -0.04 16 1 -0.10 0.09 0.12 0.04 -0.02 -0.07 -0.03 -0.10 0.04 28 29 30 A A A Frequencies -- 1308.2108 1323.8345 1344.8685 Red. masses -- 1.8245 1.2997 1.7433 Frc consts -- 1.8397 1.3420 1.8577 IR Inten -- 11.6363 4.0130 25.1616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 -0.03 0.05 -0.03 0.01 0.08 0.01 0.01 2 1 0.28 -0.04 0.34 -0.27 0.15 -0.04 -0.24 0.19 0.06 3 1 0.37 0.07 0.00 -0.21 0.11 -0.01 -0.16 0.12 -0.02 4 6 -0.08 -0.08 -0.03 0.05 0.03 0.01 -0.08 0.01 -0.01 5 1 0.28 0.04 0.35 -0.27 -0.15 -0.04 0.24 0.19 -0.06 6 1 0.37 -0.07 0.00 -0.21 -0.11 -0.01 0.16 0.12 0.02 7 6 0.01 0.06 0.00 -0.05 -0.04 0.01 0.00 0.05 0.00 8 6 0.01 -0.06 0.00 -0.05 0.04 0.01 0.00 0.05 0.00 9 1 0.05 0.06 -0.01 0.35 0.22 -0.03 0.21 0.17 -0.02 10 1 0.05 -0.06 -0.01 0.35 -0.22 -0.03 -0.21 0.17 0.02 11 6 0.02 0.14 -0.01 0.01 0.07 -0.02 0.02 -0.15 0.02 12 1 0.01 -0.21 0.05 0.00 -0.32 0.06 0.03 0.39 -0.09 13 1 -0.05 -0.26 0.02 0.00 -0.24 0.02 0.02 0.31 -0.03 14 6 0.02 -0.14 -0.01 0.01 -0.07 -0.02 -0.02 -0.15 -0.02 15 1 -0.05 0.26 0.02 0.00 0.24 0.03 -0.02 0.31 0.03 16 1 0.01 0.21 0.05 -0.01 0.32 0.06 -0.03 0.39 0.09 31 32 33 A A A Frequencies -- 1354.3646 1801.0686 2663.6726 Red. masses -- 2.0047 9.2582 1.0776 Frc consts -- 2.1666 17.6945 4.5048 IR Inten -- 1.0887 0.6453 1.3050 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.00 0.00 0.00 0.00 0.01 0.02 -0.03 2 1 -0.31 0.18 0.00 -0.03 0.02 0.01 -0.14 -0.24 0.06 3 1 -0.18 0.11 -0.01 -0.01 0.00 0.00 -0.02 0.02 0.37 4 6 0.06 0.04 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 5 1 -0.31 -0.18 0.00 0.03 0.02 -0.01 0.14 -0.23 -0.06 6 1 -0.18 -0.11 -0.01 0.01 0.00 0.00 0.02 0.02 -0.36 7 6 0.09 0.14 -0.01 0.60 0.07 -0.04 0.00 0.00 0.00 8 6 0.09 -0.14 -0.01 -0.60 0.07 0.04 0.00 0.00 0.00 9 1 -0.44 -0.24 0.03 0.10 -0.23 0.00 0.01 -0.01 0.00 10 1 -0.45 0.24 0.03 -0.10 -0.23 0.00 -0.01 -0.01 0.00 11 6 -0.07 0.09 0.00 0.06 -0.03 0.00 -0.01 -0.01 -0.04 12 1 -0.05 -0.13 0.05 0.02 -0.19 -0.06 0.29 0.03 0.18 13 1 -0.03 -0.07 0.01 0.04 -0.11 0.07 -0.15 0.05 0.37 14 6 -0.07 -0.09 0.00 -0.06 -0.03 0.00 0.01 -0.01 0.04 15 1 -0.03 0.07 0.01 -0.04 -0.11 -0.07 0.16 0.05 -0.38 16 1 -0.05 0.13 0.05 -0.02 -0.19 0.06 -0.30 0.03 -0.18 34 35 36 A A A Frequencies -- 2665.5783 2678.0186 2686.5545 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5223 4.5900 4.6340 IR Inten -- 26.5672 10.3990 77.6388 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.01 -0.02 0.04 -0.02 -0.03 0.04 2 1 -0.10 -0.17 0.04 0.18 0.31 -0.08 0.25 0.42 -0.11 3 1 -0.01 0.01 0.23 0.02 -0.03 -0.39 0.02 -0.03 -0.39 4 6 0.01 -0.01 -0.02 0.01 -0.02 -0.04 -0.02 0.03 0.04 5 1 -0.10 0.17 0.04 -0.18 0.30 0.08 0.25 -0.42 -0.11 6 1 -0.01 -0.01 0.24 -0.02 -0.03 0.39 0.02 0.03 -0.39 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 10 1 0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 11 6 0.01 0.01 0.05 -0.01 -0.01 -0.04 0.01 0.01 0.02 12 1 -0.35 -0.03 -0.22 0.28 0.03 0.17 -0.21 -0.02 -0.13 13 1 0.18 -0.06 -0.45 -0.12 0.04 0.29 0.08 -0.02 -0.17 14 6 0.01 -0.01 0.05 0.01 -0.01 0.04 0.01 -0.01 0.02 15 1 0.18 0.06 -0.44 0.12 0.04 -0.29 0.08 0.02 -0.17 16 1 -0.35 0.03 -0.21 -0.28 0.03 -0.17 -0.20 0.02 -0.13 37 38 39 A A A Frequencies -- 2738.6236 2740.0645 2743.6939 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6285 4.6405 4.6334 IR Inten -- 57.6495 2.5342 25.2837 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.03 -0.02 2 1 -0.05 -0.09 0.03 -0.02 -0.03 0.01 0.26 0.44 -0.15 3 1 0.00 0.00 -0.04 0.00 0.00 0.01 -0.04 0.00 0.45 4 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.03 0.02 5 1 -0.05 0.09 0.03 0.02 -0.04 -0.01 -0.27 0.44 0.15 6 1 0.00 0.00 -0.05 0.00 0.00 -0.01 0.04 0.00 -0.46 7 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.04 -0.06 0.00 0.06 -0.09 0.00 -0.01 0.02 0.00 10 1 0.04 0.06 0.00 -0.06 -0.10 0.00 0.01 0.02 0.00 11 6 0.04 0.00 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 12 1 -0.40 -0.05 -0.29 0.42 0.05 0.30 0.00 0.00 0.00 13 1 -0.14 0.06 0.43 0.15 -0.06 -0.45 0.02 0.00 -0.04 14 6 0.04 0.00 -0.01 0.04 0.00 -0.01 0.00 0.00 0.00 15 1 -0.15 -0.06 0.45 -0.15 -0.06 0.44 -0.01 0.00 0.04 16 1 -0.42 0.05 -0.30 -0.40 0.05 -0.29 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 2745.8176 2747.7259 2759.5833 Red. masses -- 1.0664 1.0550 1.0771 Frc consts -- 4.7373 4.6932 4.8327 IR Inten -- 83.4706 25.5518 48.9316 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.03 -0.03 0.00 0.00 0.00 2 1 -0.07 -0.11 0.04 0.21 0.35 -0.12 -0.01 -0.02 0.01 3 1 0.01 0.00 -0.16 -0.04 0.01 0.51 0.00 0.00 -0.02 4 6 0.01 -0.01 0.01 -0.02 0.02 -0.03 0.00 0.00 0.00 5 1 -0.07 0.11 0.04 0.21 -0.35 -0.12 0.01 -0.02 -0.01 6 1 0.01 0.00 -0.16 -0.04 -0.01 0.50 0.00 0.00 0.02 7 6 0.03 -0.04 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 8 6 0.03 0.04 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 9 1 -0.36 0.57 0.02 -0.11 0.17 0.01 -0.37 0.59 0.03 10 1 -0.36 -0.57 0.03 -0.11 -0.17 0.01 0.37 0.59 -0.03 11 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 12 1 -0.04 0.00 -0.03 -0.05 0.00 -0.04 0.08 0.01 0.05 13 1 0.00 0.00 0.00 -0.04 0.01 0.10 0.02 -0.01 -0.06 14 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 15 1 0.00 0.00 0.00 -0.04 -0.01 0.10 -0.02 -0.01 0.06 16 1 -0.04 0.00 -0.03 -0.05 0.00 -0.04 -0.08 0.01 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 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 -- 383.06650 397.38531 709.17001 X 1.00000 0.00018 -0.00247 Y -0.00018 1.00000 0.00000 Z 0.00247 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22611 0.21796 0.12213 Rotational constants (GHZ): 4.71130 4.54154 2.54486 Zero-point vibrational energy 356546.3 (Joules/Mol) 85.21661 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.83 350.59 494.06 675.48 690.77 (Kelvin) 967.13 1099.25 1159.97 1321.63 1336.92 1356.00 1382.30 1431.68 1478.99 1541.99 1595.49 1614.72 1663.46 1681.62 1704.32 1716.94 1763.98 1824.65 1826.90 1846.79 1854.63 1860.74 1882.22 1904.70 1934.96 1948.63 2591.33 3832.43 3835.17 3853.07 3865.35 3940.26 3942.34 3947.56 3950.61 3953.36 3970.42 Zero-point correction= 0.135801 (Hartree/Particle) Thermal correction to Energy= 0.141497 Thermal correction to Enthalpy= 0.142441 Thermal correction to Gibbs Free Energy= 0.106835 Sum of electronic and zero-point Energies= 0.129616 Sum of electronic and thermal Energies= 0.135312 Sum of electronic and thermal Enthalpies= 0.136256 Sum of electronic and thermal Free Energies= 0.100650 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.791 21.904 74.939 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.013 15.943 9.627 Vibration 1 0.609 1.933 3.110 Vibration 2 0.659 1.773 1.776 Vibration 3 0.722 1.589 1.196 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.723288D-49 -49.140688 -113.150617 Total V=0 0.210594D+14 13.323446 30.678369 Vib (Bot) 0.210402D-61 -61.676950 -142.016427 Vib (Bot) 1 0.171138D+01 0.233347 0.537301 Vib (Bot) 2 0.803347D+00 -0.095097 -0.218968 Vib (Bot) 3 0.539583D+00 -0.267942 -0.616959 Vib (Bot) 4 0.359436D+00 -0.444379 -1.023219 Vib (Bot) 5 0.348318D+00 -0.458024 -1.054638 Vib (V=0) 0.612611D+01 0.787184 1.812559 Vib (V=0) 1 0.228293D+01 0.358492 0.825459 Vib (V=0) 2 0.144624D+01 0.160240 0.368966 Vib (V=0) 3 0.123563D+01 0.091888 0.211580 Vib (V=0) 4 0.111579D+01 0.047581 0.109560 Vib (V=0) 5 0.110936D+01 0.045074 0.103788 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117616D+06 5.070465 11.675176 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029622 0.000014849 0.000026215 2 1 -0.000003332 0.000004735 -0.000004608 3 1 0.000011222 -0.000000240 0.000005749 4 6 -0.000031837 -0.000032153 0.000005732 5 1 -0.000004085 0.000013612 -0.000019483 6 1 -0.000006676 -0.000015292 -0.000009576 7 6 -0.000027765 -0.000007669 0.000012662 8 6 -0.000009274 0.000018122 0.000012432 9 1 0.000000473 0.000009382 -0.000008008 10 1 0.000000911 -0.000002526 0.000002483 11 6 0.000007950 0.000020421 -0.000003647 12 1 -0.000000704 0.000006281 -0.000001333 13 1 0.000001350 -0.000006061 -0.000005163 14 6 0.000035864 -0.000033889 -0.000033505 15 1 0.000002888 0.000001086 0.000015821 16 1 -0.000006608 0.000009341 0.000004228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035864 RMS 0.000015358 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050813 RMS 0.000009078 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 --- 0.00117 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03063 0.03094 0.03286 0.03378 Eigenvalues --- 0.03419 0.03962 0.04498 0.05969 0.06623 Eigenvalues --- 0.06832 0.07625 0.07642 0.07832 0.09214 Eigenvalues --- 0.09507 0.10803 0.10837 0.14155 0.15160 Eigenvalues --- 0.15897 0.24479 0.24781 0.25342 0.25396 Eigenvalues --- 0.25457 0.25486 0.25958 0.27120 0.27345 Eigenvalues --- 0.27977 0.32130 0.36331 0.36534 0.38200 Eigenvalues --- 0.43749 0.71695 Angle between quadratic step and forces= 72.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022751 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 R2 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 R3 2.89988 0.00005 0.00000 0.00012 0.00012 2.90000 R4 2.90481 0.00000 0.00000 -0.00001 -0.00001 2.90481 R5 2.08772 -0.00001 0.00000 -0.00007 -0.00007 2.08765 R6 2.09199 0.00001 0.00000 0.00003 0.00003 2.09202 R7 2.90477 0.00002 0.00000 0.00004 0.00004 2.90481 R8 2.52651 0.00000 0.00000 -0.00002 -0.00002 2.52649 R9 2.05694 0.00001 0.00000 0.00004 0.00004 2.05698 R10 2.83610 0.00003 0.00000 0.00007 0.00007 2.83618 R11 2.05699 0.00000 0.00000 -0.00001 -0.00001 2.05698 R12 2.83621 -0.00001 0.00000 -0.00004 -0.00004 2.83618 R13 2.09356 0.00000 0.00000 0.00002 0.00002 2.09358 R14 2.09853 0.00000 0.00000 -0.00002 -0.00002 2.09851 R15 2.09861 -0.00001 0.00000 -0.00010 -0.00010 2.09851 R16 2.09357 0.00000 0.00000 0.00002 0.00002 2.09358 A1 1.85597 0.00000 0.00000 0.00002 0.00002 1.85599 A2 1.92477 0.00000 0.00000 -0.00013 -0.00013 1.92465 A3 1.92152 0.00000 0.00000 -0.00005 -0.00005 1.92148 A4 1.91292 0.00001 0.00000 0.00009 0.00009 1.91302 A5 1.91186 -0.00001 0.00000 -0.00002 -0.00002 1.91183 A6 1.93513 0.00000 0.00000 0.00008 0.00008 1.93521 A7 1.92450 0.00002 0.00000 0.00014 0.00014 1.92465 A8 1.91302 0.00000 0.00000 -0.00001 -0.00001 1.91302 A9 1.93518 -0.00001 0.00000 0.00003 0.00003 1.93521 A10 1.85621 -0.00001 0.00000 -0.00022 -0.00022 1.85599 A11 1.92151 0.00000 0.00000 -0.00004 -0.00004 1.92148 A12 1.91176 0.00001 0.00000 0.00008 0.00008 1.91183 A13 2.12347 -0.00001 0.00000 -0.00007 -0.00007 2.12340 A14 2.15374 0.00002 0.00000 0.00011 0.00011 2.15385 A15 2.00586 0.00000 0.00000 -0.00003 -0.00003 2.00583 A16 2.12337 0.00000 0.00000 0.00003 0.00003 2.12340 A17 2.15388 -0.00001 0.00000 -0.00004 -0.00004 2.15385 A18 2.00581 0.00000 0.00000 0.00001 0.00001 2.00583 A19 1.96360 0.00001 0.00000 0.00013 0.00013 1.96373 A20 1.91459 0.00000 0.00000 0.00001 0.00001 1.91460 A21 1.91695 -0.00001 0.00000 -0.00011 -0.00011 1.91684 A22 1.92064 -0.00001 0.00000 -0.00011 -0.00011 1.92053 A23 1.89546 0.00000 0.00000 0.00007 0.00007 1.89553 A24 1.84901 0.00000 0.00000 0.00000 0.00000 1.84901 A25 1.96381 -0.00001 0.00000 -0.00007 -0.00007 1.96373 A26 1.91672 0.00001 0.00000 0.00012 0.00012 1.91684 A27 1.91461 0.00001 0.00000 -0.00001 -0.00001 1.91460 A28 1.89538 0.00001 0.00000 0.00015 0.00015 1.89553 A29 1.92074 0.00000 0.00000 -0.00021 -0.00021 1.92053 A30 1.84897 0.00000 0.00000 0.00004 0.00004 1.84901 D1 0.98214 0.00000 0.00000 0.00020 0.00020 0.98234 D2 -1.05559 0.00000 0.00000 0.00039 0.00039 -1.05520 D3 3.11486 0.00000 0.00000 0.00027 0.00027 3.11513 D4 -1.05540 0.00000 0.00000 0.00020 0.00020 -1.05520 D5 -3.09313 0.00000 0.00000 0.00038 0.00038 -3.09275 D6 1.07732 0.00000 0.00000 0.00027 0.00027 1.07759 D7 3.11502 0.00000 0.00000 0.00011 0.00011 3.11513 D8 1.07729 0.00000 0.00000 0.00030 0.00030 1.07759 D9 -1.03545 0.00000 0.00000 0.00018 0.00018 -1.03526 D10 2.90651 0.00000 0.00000 -0.00019 -0.00019 2.90631 D11 0.79307 0.00000 0.00000 -0.00042 -0.00042 0.79266 D12 -1.23229 -0.00001 0.00000 -0.00053 -0.00053 -1.23282 D13 -1.34166 0.00000 0.00000 -0.00021 -0.00021 -1.34187 D14 2.82809 -0.00001 0.00000 -0.00043 -0.00043 2.82766 D15 0.80272 -0.00001 0.00000 -0.00054 -0.00054 0.80218 D16 0.77173 0.00001 0.00000 -0.00005 -0.00005 0.77168 D17 -1.34170 0.00000 0.00000 -0.00028 -0.00028 -1.34198 D18 2.91612 0.00000 0.00000 -0.00039 -0.00039 2.91573 D19 0.77211 -0.00001 0.00000 -0.00043 -0.00043 0.77168 D20 2.91621 -0.00001 0.00000 -0.00048 -0.00048 2.91573 D21 -1.34144 -0.00001 0.00000 -0.00053 -0.00053 -1.34198 D22 2.90657 0.00000 0.00000 -0.00025 -0.00025 2.90631 D23 -1.23252 0.00001 0.00000 -0.00030 -0.00030 -1.23282 D24 0.79301 0.00000 0.00000 -0.00036 -0.00036 0.79266 D25 -1.34138 0.00000 0.00000 -0.00049 -0.00049 -1.34187 D26 0.80272 0.00000 0.00000 -0.00054 -0.00054 0.80218 D27 2.82825 -0.00001 0.00000 -0.00060 -0.00060 2.82766 D28 -0.00819 0.00000 0.00000 -0.00028 -0.00028 -0.00846 D29 -3.13252 -0.00001 0.00000 -0.00045 -0.00045 -3.13297 D30 -3.13267 0.00000 0.00000 -0.00031 -0.00031 -3.13297 D31 0.02619 -0.00001 0.00000 -0.00048 -0.00048 0.02570 D32 -0.27813 0.00000 0.00000 0.00020 0.00020 -0.27793 D33 1.84747 0.00000 0.00000 0.00041 0.00041 1.84788 D34 -2.41907 0.00000 0.00000 0.00042 0.00042 -2.41865 D35 2.87953 0.00000 0.00000 0.00017 0.00017 2.87970 D36 -1.27807 0.00000 0.00000 0.00038 0.00038 -1.27768 D37 0.73859 0.00000 0.00000 0.00039 0.00039 0.73898 D38 -0.27849 0.00000 0.00000 0.00057 0.00057 -0.27793 D39 -2.41919 0.00000 0.00000 0.00055 0.00055 -2.41865 D40 1.84731 0.00000 0.00000 0.00057 0.00057 1.84788 D41 2.87930 0.00000 0.00000 0.00040 0.00040 2.87970 D42 0.73860 0.00000 0.00000 0.00038 0.00038 0.73898 D43 -1.27808 0.00000 0.00000 0.00040 0.00040 -1.27768 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000924 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-3.321311D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1047 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1071 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5346 -DE/DX = 0.0001 ! ! R4 R(1,14) 1.5372 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1048 -DE/DX = 0.0 ! ! R6 R(4,6) 1.107 -DE/DX = 0.0 ! ! R7 R(4,11) 1.5371 -DE/DX = 0.0 ! ! R8 R(7,8) 1.337 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0885 -DE/DX = 0.0 ! ! R10 R(7,14) 1.5008 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0885 -DE/DX = 0.0 ! ! R12 R(8,11) 1.5009 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1079 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1105 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1105 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1079 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.3395 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2815 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.095 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6025 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.5415 -DE/DX = 0.0 ! ! A6 A(4,1,14) 110.8748 -DE/DX = 0.0 ! ! A7 A(1,4,5) 110.2659 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6082 -DE/DX = 0.0 ! ! A9 A(1,4,11) 110.8779 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.3531 -DE/DX = 0.0 ! ! A11 A(5,4,11) 110.0945 -DE/DX = 0.0 ! ! A12 A(6,4,11) 109.5355 -DE/DX = 0.0 ! ! A13 A(8,7,9) 121.666 -DE/DX = 0.0 ! ! A14 A(8,7,14) 123.4001 -DE/DX = 0.0 ! ! A15 A(9,7,14) 114.9273 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.6602 -DE/DX = 0.0 ! ! A17 A(7,8,11) 123.4085 -DE/DX = 0.0 ! ! A18 A(10,8,11) 114.9246 -DE/DX = 0.0 ! ! A19 A(4,11,8) 112.506 -DE/DX = 0.0 ! ! A20 A(4,11,12) 109.6981 -DE/DX = 0.0 ! ! A21 A(4,11,13) 109.8332 -DE/DX = 0.0 ! ! A22 A(8,11,12) 110.0448 -DE/DX = 0.0 ! ! A23 A(8,11,13) 108.6016 -DE/DX = 0.0 ! ! A24 A(12,11,13) 105.9403 -DE/DX = 0.0 ! ! A25 A(1,14,7) 112.5178 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.8199 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.6992 -DE/DX = 0.0 ! ! A28 A(7,14,15) 108.5974 -DE/DX = 0.0 ! ! A29 A(7,14,16) 110.0505 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9382 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 56.2727 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -60.4807 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) 178.4683 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -60.4699 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -177.2232 -DE/DX = 0.0 ! ! D6 D(3,1,4,11) 61.7258 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 178.4775 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) 61.7241 -DE/DX = 0.0 ! ! D9 D(14,1,4,11) -59.3269 -DE/DX = 0.0 ! ! D10 D(2,1,14,7) 166.5306 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) 45.4398 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -70.6052 -DE/DX = 0.0 ! ! D13 D(3,1,14,7) -76.8715 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) 162.0377 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 45.9927 -DE/DX = 0.0 ! ! D16 D(4,1,14,7) 44.2171 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) -76.8737 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) 167.0813 -DE/DX = 0.0 ! ! D19 D(1,4,11,8) 44.2385 -DE/DX = 0.0 ! ! D20 D(1,4,11,12) 167.0863 -DE/DX = 0.0 ! ! D21 D(1,4,11,13) -76.8591 -DE/DX = 0.0 ! ! D22 D(5,4,11,8) 166.5339 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) -70.6182 -DE/DX = 0.0 ! ! D24 D(5,4,11,13) 45.4364 -DE/DX = 0.0 ! ! D25 D(6,4,11,8) -76.8554 -DE/DX = 0.0 ! ! D26 D(6,4,11,12) 45.9924 -DE/DX = 0.0 ! ! D27 D(6,4,11,13) 162.047 -DE/DX = 0.0 ! ! D28 D(9,7,8,10) -0.469 -DE/DX = 0.0 ! ! D29 D(9,7,8,11) -179.48 -DE/DX = 0.0 ! ! D30 D(14,7,8,10) -179.4886 -DE/DX = 0.0 ! ! D31 D(14,7,8,11) 1.5004 -DE/DX = 0.0 ! ! D32 D(8,7,14,1) -15.9355 -DE/DX = 0.0 ! ! D33 D(8,7,14,15) 105.852 -DE/DX = 0.0 ! ! D34 D(8,7,14,16) -138.6023 -DE/DX = 0.0 ! ! D35 D(9,7,14,1) 164.9847 -DE/DX = 0.0 ! ! D36 D(9,7,14,15) -73.2278 -DE/DX = 0.0 ! ! D37 D(9,7,14,16) 42.3179 -DE/DX = 0.0 ! ! D38 D(7,8,11,4) -15.9565 -DE/DX = 0.0 ! ! D39 D(7,8,11,12) -138.6096 -DE/DX = 0.0 ! ! D40 D(7,8,11,13) 105.843 -DE/DX = 0.0 ! ! D41 D(10,8,11,4) 164.9717 -DE/DX = 0.0 ! ! D42 D(10,8,11,12) 42.3186 -DE/DX = 0.0 ! ! 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M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 13:21:10 2018.