Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7764. 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 01-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\meatsopt pm6mo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=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; 1/5=1,14=-1,18=20,26=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 -0.38197 1.40961 0.50984 H -0.06551 1.03994 1.48023 H -0.27029 2.48027 0.40132 C -1.26149 0.70354 -0.28491 H -1.84877 1.21997 -1.04372 C -1.25894 -0.70756 -0.28524 H -1.84399 -1.22572 -1.0446 C -0.3773 -1.41091 0.50959 H -0.2616 -2.48107 0.40038 H -0.06272 -1.04064 1.48035 C 1.45503 0.69325 -0.25444 H 1.98173 1.25089 0.50981 H 1.29001 1.24457 -1.17228 C 1.45788 -0.6885 -0.25359 H 1.29562 -1.24175 -1.17075 H 1.98628 -1.24301 0.51176 Add virtual bond connecting atoms C11 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1148 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3636 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7664 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 87.3909 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.959 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 102.0818 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 99.9163 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1416 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7115 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3425 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3401 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.7159 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1397 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 120.958 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 121.7652 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.9318 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3689 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 102.0437 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 87.4051 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 89.5985 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 90.085 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 109.8966 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.204 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.9016 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6471 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.8792 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 90.0628 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 89.6258 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.6546 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.9003 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.203 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 156.9663 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -33.4738 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.7058 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 170.2656 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) -109.9441 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) 59.6158 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -53.2517 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) -167.4557 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 69.6803 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 60.09 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) -54.114 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -176.9779 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) -175.0567 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) 70.7393 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) -52.1247 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -169.7157 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0284 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0281 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 169.7722 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -170.2504 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 33.479 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) -59.6372 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -0.6903 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -156.9609 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 109.923 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 52.0172 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -70.8413 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 174.9556 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) 176.8615 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 54.003 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) -60.2001 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) -69.7899 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 167.3516 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) 53.1484 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,8) 0.0656 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) 102.52 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) -101.9579 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) 102.0672 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -155.4784 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0437 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -102.425 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0294 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 155.5515 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381965 1.409612 0.509844 2 1 0 -0.065508 1.039942 1.480228 3 1 0 -0.270286 2.480269 0.401315 4 6 0 -1.261491 0.703541 -0.284912 5 1 0 -1.848767 1.219968 -1.043720 6 6 0 -1.258941 -0.707562 -0.285241 7 1 0 -1.843990 -1.225715 -1.044597 8 6 0 -0.377302 -1.410912 0.509588 9 1 0 -0.261596 -2.481070 0.400383 10 1 0 -0.062721 -1.040642 1.480351 11 6 0 1.455030 0.693247 -0.254440 12 1 0 1.981726 1.250891 0.509812 13 1 0 1.290012 1.244572 -1.172275 14 6 0 1.457875 -0.688502 -0.253590 15 1 0 1.295616 -1.241748 -1.170751 16 1 0 1.986283 -1.243011 0.511756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085563 0.000000 3 H 1.081923 1.811223 0.000000 4 C 1.379761 2.158532 2.147128 0.000000 5 H 2.145002 3.095599 2.483563 1.089669 0.000000 6 C 2.425628 2.755891 3.407501 1.411105 2.153731 7 H 3.390981 3.830266 4.278028 2.153707 2.445688 8 C 2.820528 2.654438 3.894158 2.425682 3.391092 9 H 3.894082 3.688095 4.961347 3.407516 4.278110 10 H 2.654721 2.080586 3.688389 2.755971 3.830307 11 C 2.114677 2.332661 2.569081 2.716711 3.437364 12 H 2.369014 2.275384 2.568015 3.383731 4.133654 13 H 2.377450 2.985813 2.537255 2.755049 3.141507 14 C 2.893082 2.883460 3.668317 3.055113 3.898775 15 H 3.559268 3.753193 4.333226 3.332815 3.995413 16 H 3.555982 3.218642 4.355125 3.869339 4.815951 6 7 8 9 10 6 C 0.000000 7 H 1.089673 0.000000 8 C 1.379761 2.144985 0.000000 9 H 2.147116 2.483516 1.081920 0.000000 10 H 2.158518 3.095567 1.085561 1.811274 0.000000 11 C 3.054317 3.897473 2.892864 3.667681 2.884344 12 H 3.869053 4.815171 3.556713 4.355686 3.220688 13 H 3.330888 3.992567 3.558117 4.331414 3.753467 14 C 2.717067 3.437529 2.114756 2.568572 2.332974 15 H 2.755947 3.142180 2.377143 2.535605 2.985610 16 H 3.384286 4.134432 2.369542 2.568687 2.275422 11 12 13 14 15 11 C 0.000000 12 H 1.082800 0.000000 13 H 1.083333 1.818770 0.000000 14 C 1.381752 2.149057 2.146843 0.000000 15 H 2.146915 3.083551 2.486327 1.083325 0.000000 16 H 2.149042 2.493907 3.083638 1.082797 1.818750 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 0.381967 -1.409611 0.509844 2 1 0 0.065510 -1.039942 1.480228 3 1 0 0.270290 -2.480269 0.401315 4 6 0 1.261492 -0.703539 -0.284912 5 1 0 1.848769 -1.219965 -1.043720 6 6 0 1.258940 0.707564 -0.285241 7 1 0 1.843988 1.225718 -1.044597 8 6 0 0.377300 1.410913 0.509588 9 1 0 0.261593 2.481070 0.400383 10 1 0 0.062720 1.040642 1.480351 11 6 0 -1.455029 -0.693249 -0.254440 12 1 0 -1.981724 -1.250894 0.509812 13 1 0 -1.290010 -1.244574 -1.172275 14 6 0 -1.457876 0.688500 -0.253590 15 1 0 -1.295618 1.241746 -1.170751 16 1 0 -1.986285 1.243008 0.511756 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991373 3.8662465 2.4556664 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.721813094778 -2.663779645385 0.963465694819 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 0.123795075514 -1.965205404597 2.797225698553 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 0.510773140047 -4.687028446583 0.758375607343 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 2.383874534743 -1.329496549456 -0.538405487649 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 3.493666675287 -2.305400627649 -1.972344795091 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.379052082220 1.337101659238 -0.539027207546 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 3.484633125944 2.316270437841 -1.974002084910 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 0.712994004405 2.666238253776 0.962981924929 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 0.494338583701 4.688543493330 0.756614382587 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 0.118523025779 1.966528544652 2.797458134867 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 -2.749606216118 -1.310050736977 -0.480821752927 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 -3.744915968636 -2.363846539320 0.963405223583 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -2.437765962703 -2.351903570246 -2.215278538105 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 -2.754986061904 1.301076450048 -0.479215485714 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.448362420697 2.346560293967 -2.212398595478 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 -3.753533902985 2.348945231141 0.967078851185 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 144.0471389617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860219364 A.U. after 16 cycles NFock= 15 Conv=0.20D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.62D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34938 -0.08938 -0.47054 0.36872 0.04128 2 1PX 0.04131 -0.11778 -0.05604 -0.05832 0.16477 3 1PY 0.09853 -0.04000 0.01104 -0.08504 0.02333 4 1PZ -0.05786 0.03548 0.05755 0.12104 -0.05065 5 2 H 1S 0.16154 -0.00776 -0.17522 0.23630 -0.03400 6 3 H 1S 0.12145 -0.01633 -0.22678 0.21655 -0.00736 7 4 C 1S 0.42078 -0.30406 -0.28779 -0.26959 0.18327 8 1PX -0.08932 -0.01571 0.08277 -0.14955 0.01632 9 1PY 0.06836 -0.06944 0.20479 -0.20420 -0.12107 10 1PZ 0.05897 -0.01161 -0.06471 0.17742 0.00871 11 5 H 1S 0.13872 -0.12365 -0.13517 -0.18304 0.11917 12 6 C 1S 0.42076 -0.30398 0.28789 -0.26964 -0.18312 13 1PX -0.08904 -0.01598 -0.08345 -0.15022 -0.01574 14 1PY -0.06866 0.06943 0.20453 0.20370 -0.12121 15 1PZ 0.05902 -0.01163 0.06469 0.17735 -0.00871 16 7 H 1S 0.13872 -0.12361 0.13521 -0.18307 -0.11904 17 8 C 1S 0.34934 -0.08926 0.47062 0.36864 -0.04140 18 1PX 0.04163 -0.11789 0.05601 -0.05863 -0.16479 19 1PY -0.09839 0.03963 0.01121 0.08486 0.02282 20 1PZ -0.05784 0.03547 -0.05758 0.12101 0.05071 21 9 H 1S 0.12145 -0.01625 0.22683 0.21649 0.00735 22 10 H 1S 0.16151 -0.00775 0.17526 0.23628 0.03393 23 11 C 1S 0.27707 0.50615 -0.11942 -0.12808 -0.40897 24 1PX 0.04580 -0.04517 -0.03296 0.05753 0.03638 25 1PY 0.06293 0.14395 0.08510 -0.08302 0.27850 26 1PZ 0.01261 -0.00501 -0.01092 0.06218 0.00337 27 12 H 1S 0.11322 0.21067 -0.07938 -0.01908 -0.28970 28 13 H 1S 0.11894 0.19660 -0.08207 -0.05949 -0.27193 29 14 C 1S 0.27702 0.50621 0.11929 -0.12793 0.40903 30 1PX 0.04605 -0.04454 0.03268 0.05723 -0.03752 31 1PY -0.06279 -0.14409 0.08523 0.08328 0.27837 32 1PZ 0.01251 -0.00518 0.01093 0.06221 -0.00302 33 15 H 1S 0.11891 0.19665 0.08208 -0.05934 0.27199 34 16 H 1S 0.11319 0.21070 0.07927 -0.01900 0.28971 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S 0.23978 -0.06014 -0.00934 -0.00418 0.02873 2 1PX -0.14975 -0.01612 -0.08302 -0.24088 -0.00975 3 1PY -0.11936 0.34624 -0.09888 -0.04845 -0.04937 4 1PZ 0.25306 0.15523 0.15870 0.30681 0.14789 5 2 H 1S 0.24395 0.14801 0.10452 0.23690 0.10522 6 3 H 1S 0.18740 -0.26315 0.05771 0.03523 0.03414 7 4 C 1S -0.28057 -0.00133 0.02511 -0.01991 -0.01979 8 1PX -0.07075 -0.13077 0.20765 0.18593 0.14056 9 1PY 0.16659 0.29702 0.03832 0.28643 -0.05506 10 1PZ 0.11733 0.23155 -0.13239 -0.16009 -0.07099 11 5 H 1S -0.25960 -0.24387 0.13841 0.04715 0.10240 12 6 C 1S 0.28064 -0.00141 0.02500 -0.01988 -0.01977 13 1PX 0.07015 -0.12968 0.20766 0.18701 0.13999 14 1PY 0.16667 -0.29743 -0.03770 -0.28581 0.05548 15 1PZ -0.11748 0.23177 -0.13223 -0.16011 -0.07073 16 7 H 1S 0.25962 -0.24396 0.13820 0.04726 0.10208 17 8 C 1S -0.23983 -0.06005 -0.00910 -0.00427 0.02883 18 1PX 0.15004 -0.01485 -0.08318 -0.24093 -0.00978 19 1PY -0.11899 -0.34621 0.09859 0.04788 0.04873 20 1PZ -0.25300 0.15551 0.15895 0.30682 0.14785 21 9 H 1S -0.18743 -0.26312 0.05772 0.03529 0.03366 22 10 H 1S -0.24392 0.14810 0.10475 0.23680 0.10538 23 11 C 1S -0.14379 -0.01035 -0.00301 -0.02073 0.02208 24 1PX 0.03156 0.00543 -0.20022 0.11024 0.11459 25 1PY 0.09374 0.09566 -0.04536 -0.19047 0.56162 26 1PZ 0.04996 0.13628 0.42610 -0.22208 -0.02959 27 12 H 1S -0.07757 0.02110 0.28219 -0.07451 -0.25525 28 13 H 1S -0.12486 -0.11909 -0.24207 0.19873 -0.17000 29 14 C 1S 0.14378 -0.01034 -0.00310 -0.02076 0.02208 30 1PX -0.03211 0.00578 -0.20022 0.10943 0.11689 31 1PY 0.09357 -0.09579 0.04394 0.19119 -0.56112 32 1PZ -0.04948 0.13628 0.42624 -0.22194 -0.03024 33 15 H 1S 0.12461 -0.11918 -0.24211 0.19876 -0.17011 34 16 H 1S 0.07773 0.02124 0.28213 -0.07459 -0.25518 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.05075 -0.00764 0.05260 0.00579 0.01051 2 1PX 0.08639 0.31136 0.11797 0.07515 0.10586 3 1PY 0.48485 0.04741 -0.01045 -0.32984 -0.05620 4 1PZ 0.11747 0.23018 -0.29163 -0.03784 -0.23673 5 2 H 1S 0.18670 0.09394 -0.19911 -0.15894 -0.18425 6 3 H 1S -0.34730 -0.08583 0.05250 0.26980 0.06212 7 4 C 1S 0.06364 0.02397 -0.06533 0.04689 -0.02035 8 1PX -0.14293 0.28801 -0.24756 0.04118 -0.14743 9 1PY 0.00387 -0.18454 0.02226 0.38720 -0.00614 10 1PZ 0.20106 0.27376 0.21002 0.19877 0.13705 11 5 H 1S -0.12688 0.05785 -0.27170 -0.22297 -0.16157 12 6 C 1S -0.06370 0.02220 0.06582 0.04703 0.02021 13 1PX 0.14262 0.28123 0.25476 0.04353 0.14687 14 1PY 0.00424 0.18505 0.02856 -0.38694 -0.00462 15 1PZ -0.20162 0.27854 -0.20335 0.19809 -0.13806 16 7 H 1S 0.12701 0.05107 0.27352 -0.22199 0.16223 17 8 C 1S -0.05072 -0.00639 -0.05277 0.00568 -0.01050 18 1PX -0.08859 0.31442 -0.10963 0.07333 -0.10609 19 1PY 0.48452 -0.04525 -0.01231 0.32998 -0.05761 20 1PZ -0.11779 0.22234 0.29776 -0.03688 0.23676 21 9 H 1S 0.34740 -0.08404 -0.05508 0.26959 -0.06301 22 10 H 1S -0.18667 0.08857 0.20179 -0.15805 0.18475 23 11 C 1S 0.02234 0.01005 0.00123 0.00359 0.00032 24 1PX -0.00003 -0.30472 0.11542 -0.16881 -0.15837 25 1PY -0.00313 -0.03464 -0.00190 0.10832 -0.00154 26 1PZ 0.04572 -0.18593 -0.27218 -0.04887 0.37586 27 12 H 1S 0.03483 0.02783 -0.20509 -0.00853 0.28236 28 13 H 1S -0.02475 0.08896 0.20096 -0.03160 -0.27949 29 14 C 1S -0.02238 0.01003 -0.00094 0.00355 -0.00035 30 1PX 0.00052 -0.30170 -0.12287 -0.16802 0.15871 31 1PY -0.00393 0.03367 -0.00178 -0.10898 -0.00038 32 1PZ -0.04521 -0.19316 0.26738 -0.04969 -0.37572 33 15 H 1S 0.02420 0.09442 -0.19854 -0.03104 0.27939 34 16 H 1S -0.03512 0.02216 0.20573 -0.00916 -0.28245 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.05756 -0.04445 -0.08131 -0.01826 -0.04924 2 1PX 0.46821 0.03537 0.47998 -0.03007 0.34812 3 1PY -0.15914 -0.03822 -0.14375 -0.00655 -0.09751 4 1PZ 0.26457 -0.04253 0.28382 -0.02142 0.18000 5 2 H 1S -0.00661 -0.09709 0.01204 -0.07276 0.01732 6 3 H 1S 0.04132 0.00875 0.00712 -0.00182 -0.02126 7 4 C 1S -0.00048 0.00635 -0.00425 0.01676 -0.05370 8 1PX 0.20655 0.34175 -0.22905 0.34354 -0.30360 9 1PY -0.03487 -0.02115 0.04690 -0.00858 0.00228 10 1PZ 0.25412 0.29675 -0.20920 0.29252 -0.29862 11 5 H 1S -0.05370 -0.00671 -0.03352 -0.01095 0.00098 12 6 C 1S 0.00049 0.00639 -0.00426 -0.01679 0.05366 13 1PX -0.20662 0.34186 -0.22874 -0.34373 0.30378 14 1PY -0.03569 0.02253 -0.04780 -0.00999 0.00350 15 1PZ -0.25412 0.29651 -0.20886 -0.29248 0.29844 16 7 H 1S 0.05378 -0.00659 -0.03359 0.01101 -0.00104 17 8 C 1S 0.05750 -0.04448 -0.08127 0.01817 0.04927 18 1PX -0.46779 0.03507 0.47964 0.03039 -0.34782 19 1PY -0.16101 0.03827 0.14565 -0.00629 -0.09893 20 1PZ -0.26421 -0.04250 0.28344 0.02162 -0.17981 21 9 H 1S -0.04133 0.00869 0.00706 0.00188 0.02132 22 10 H 1S 0.00663 -0.09701 0.01201 0.07275 -0.01734 23 11 C 1S 0.02554 0.07516 0.04536 0.07015 0.05850 24 1PX -0.21795 0.47737 0.21401 0.48733 0.34852 25 1PY -0.02313 -0.09916 -0.04173 -0.06946 -0.05571 26 1PZ -0.10898 0.18592 0.09087 0.19713 0.14657 27 12 H 1S 0.05228 0.01018 0.04862 -0.04310 0.00075 28 13 H 1S 0.07564 0.02343 0.04270 -0.03122 -0.00191 29 14 C 1S -0.02557 0.07509 0.04536 -0.07008 -0.05847 30 1PX 0.21798 0.47724 0.21422 -0.48698 -0.34842 31 1PY -0.02227 0.10085 0.04258 -0.07113 -0.05692 32 1PZ 0.10894 0.18567 0.09084 -0.19689 -0.14637 33 15 H 1S -0.07571 0.02358 0.04279 0.03134 0.00199 34 16 H 1S -0.05209 0.00999 0.04848 0.04302 -0.00084 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.03959 -0.14402 -0.02901 -0.01901 0.14546 2 1PX 0.12965 -0.22009 -0.00095 -0.00917 0.10869 3 1PY 0.22618 -0.08954 0.00238 -0.03994 0.40427 4 1PZ -0.02707 0.31187 -0.00542 -0.01823 0.07970 5 2 H 1S -0.07520 -0.20590 0.01922 0.03873 -0.28602 6 3 H 1S 0.24693 0.04562 0.02689 -0.02792 0.29820 7 4 C 1S 0.14338 0.07211 -0.00648 0.02407 -0.24221 8 1PX 0.05617 -0.29668 0.00677 -0.00116 0.07213 9 1PY 0.56934 -0.06267 -0.03684 -0.01765 0.15075 10 1PZ -0.04753 0.29511 0.00624 0.00468 -0.06977 11 5 H 1S 0.11075 0.31080 -0.01439 -0.02090 0.16616 12 6 C 1S -0.14343 0.07215 0.00600 0.02409 -0.24177 13 1PX -0.05811 -0.29667 -0.00647 -0.00119 0.07247 14 1PY 0.56912 0.06184 -0.03720 0.01680 -0.15065 15 1PZ 0.04720 0.29528 -0.00643 0.00449 -0.06966 16 7 H 1S -0.11079 0.31072 0.01463 -0.02061 0.16601 17 8 C 1S -0.03951 -0.14400 0.02939 -0.01831 0.14527 18 1PX -0.13042 -0.22031 0.00119 -0.00922 0.11006 19 1PY 0.22565 0.08899 0.00149 0.03998 -0.40373 20 1PZ 0.02694 0.31193 0.00562 -0.01836 0.08012 21 9 H 1S -0.24691 0.04553 -0.02626 -0.02853 0.29828 22 10 H 1S 0.07519 -0.20588 -0.01988 0.03849 -0.28609 23 11 C 1S 0.01089 0.00312 0.20538 -0.02296 0.01622 24 1PX 0.00018 0.01147 0.06518 0.17300 0.00051 25 1PY 0.02358 -0.00169 0.62738 0.02808 -0.01617 26 1PZ 0.00048 -0.00453 0.03036 -0.39892 -0.04774 27 12 H 1S 0.00909 0.00544 0.16142 0.41407 0.02795 28 13 H 1S 0.00325 -0.00743 0.17027 -0.36403 -0.06337 29 14 C 1S -0.01086 0.00306 -0.20492 -0.02691 0.01617 30 1PX -0.00029 0.01138 -0.07116 0.17132 0.00047 31 1PY 0.02360 0.00203 0.62753 -0.01452 0.01623 32 1PZ -0.00050 -0.00453 -0.02165 -0.39964 -0.04763 33 15 H 1S -0.00332 -0.00750 -0.16303 -0.36738 -0.06327 34 16 H 1S -0.00907 0.00530 -0.16954 0.41075 0.02797 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.21327 0.16676 0.39967 0.00846 -0.18676 2 1PX 0.23201 -0.01954 -0.04564 0.01075 0.05012 3 1PY 0.03884 0.11579 -0.14262 -0.01545 0.36994 4 1PZ -0.34144 0.15098 0.14490 0.01127 0.00781 5 2 H 1S 0.20165 -0.31392 -0.32130 0.00291 0.02467 6 3 H 1S -0.14867 0.00143 -0.38435 -0.00032 0.43444 7 4 C 1S -0.35213 -0.34033 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H 1S -0.00303 -0.07167 -0.07813 -0.40780 -0.02340 28 13 H 1S -0.00449 -0.03592 -0.10327 -0.25321 0.01879 29 14 C 1S -0.00712 -0.08897 0.09942 -0.47065 0.02689 30 1PX 0.01922 0.03844 -0.02266 0.13189 0.00503 31 1PY 0.00769 0.02387 0.06792 0.03151 -0.04015 32 1PZ 0.00268 -0.01448 -0.01964 -0.06241 -0.02918 33 15 H 1S 0.00431 0.03598 -0.10377 0.25283 -0.01895 34 16 H 1S 0.00318 0.07163 -0.07831 0.40764 0.02313 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09220 0.00239 0.10167 -0.31169 2 1PX 0.12697 0.00410 -0.04624 0.02367 3 1PY -0.14283 0.02442 0.01104 -0.08962 4 1PZ -0.22864 0.01099 0.05676 -0.17357 5 2 H 1S 0.17208 -0.01736 -0.12817 0.38437 6 3 H 1S -0.19885 0.02354 -0.06180 0.10421 7 4 C 1S -0.29820 -0.01252 0.01763 -0.06274 8 1PX -0.06851 0.01077 0.03847 -0.19812 9 1PY 0.24318 -0.02380 -0.01470 0.05175 10 1PZ 0.12807 -0.01430 -0.02851 0.26125 11 5 H 1S 0.39625 -0.01142 -0.05120 0.28374 12 6 C 1S -0.29821 0.01278 0.01751 0.06278 13 1PX -0.06762 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29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86249 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98514 19 1PY 0.00000 0.00000 0.00000 1.08811 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07117 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 0.86534 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02278 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 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 1.11570 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85615 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02292 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00000 1.11575 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86256 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98523 3 1PY 1.08814 4 1PZ 1.07114 5 2 H 1S 0.85079 6 3 H 1S 0.86534 7 4 C 1S 1.10056 8 1PX 1.00962 9 1PY 0.99300 10 1PZ 1.05068 11 5 H 1S 0.86250 12 6 C 1S 1.10056 13 1PX 1.00950 14 1PY 0.99317 15 1PZ 1.05073 16 7 H 1S 0.86249 17 8 C 1S 1.12397 18 1PX 0.98514 19 1PY 1.08811 20 1PZ 1.07117 21 9 H 1S 0.86534 22 10 H 1S 0.85080 23 11 C 1S 1.11901 24 1PX 1.02278 25 1PY 1.02277 26 1PZ 1.11570 27 12 H 1S 0.86255 28 13 H 1S 0.85615 29 14 C 1S 1.11900 30 1PX 1.02292 31 1PY 1.02274 32 1PZ 1.11575 33 15 H 1S 0.85614 34 16 H 1S 0.86256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268480 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850786 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865339 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153852 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862502 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153958 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862493 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268397 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865343 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850802 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280256 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856151 0.000000 0.000000 0.000000 14 C 0.000000 4.280400 0.000000 0.000000 15 H 0.000000 0.000000 0.856136 0.000000 16 H 0.000000 0.000000 0.000000 0.862559 Mulliken charges: 1 1 C -0.268480 2 H 0.149214 3 H 0.134661 4 C -0.153852 5 H 0.137498 6 C -0.153958 7 H 0.137507 8 C -0.268397 9 H 0.134657 10 H 0.149198 11 C -0.280256 12 H 0.137454 13 H 0.143849 14 C -0.280400 15 H 0.143864 16 H 0.137441 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015396 4 C -0.016354 6 C -0.016451 8 C 0.015458 11 C 0.001046 14 C 0.000905 APT charges: 1 1 C -0.268480 2 H 0.149214 3 H 0.134661 4 C -0.153852 5 H 0.137498 6 C -0.153958 7 H 0.137507 8 C -0.268397 9 H 0.134657 10 H 0.149198 11 C -0.280256 12 H 0.137454 13 H 0.143849 14 C -0.280400 15 H 0.143864 16 H 0.137441 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015396 4 C -0.016354 6 C -0.016451 8 C 0.015458 11 C 0.001046 14 C 0.000905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0011 Z= 0.1477 Tot= 0.5519 N-N= 1.440471389617D+02 E-N=-2.461442475418D+02 KE=-2.102707766008D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057661 -1.075207 2 O -0.952670 -0.971435 3 O -0.926220 -0.941263 4 O -0.805962 -0.818323 5 O -0.751844 -0.777570 6 O -0.656493 -0.680201 7 O -0.619263 -0.613090 8 O -0.588255 -0.586489 9 O -0.530476 -0.499584 10 O -0.512345 -0.489807 11 O -0.501747 -0.505154 12 O -0.462291 -0.453828 13 O -0.461047 -0.480582 14 O -0.440218 -0.447709 15 O -0.429248 -0.457708 16 O -0.327550 -0.360861 17 O -0.325329 -0.354728 18 V 0.017323 -0.260069 19 V 0.030666 -0.254564 20 V 0.098262 -0.218327 21 V 0.184947 -0.168041 22 V 0.193659 -0.188137 23 V 0.209699 -0.151713 24 V 0.210097 -0.237057 25 V 0.216293 -0.211595 26 V 0.218229 -0.178885 27 V 0.224917 -0.243711 28 V 0.229013 -0.244548 29 V 0.234957 -0.245857 30 V 0.238252 -0.189014 31 V 0.239729 -0.207081 32 V 0.244454 -0.201749 33 V 0.244616 -0.228603 34 V 0.249276 -0.209639 Total kinetic energy from orbitals=-2.102707766008D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.479 -0.022 60.150 -7.642 -0.011 24.972 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002005 -0.000003673 0.000013865 2 1 -0.000005593 0.000001756 0.000002978 3 1 0.000007272 -0.000003017 -0.000006873 4 6 -0.000000822 -0.000008575 -0.000005659 5 1 0.000002428 -0.000000189 -0.000001843 6 6 -0.000008637 -0.000001722 -0.000003793 7 1 -0.000003463 -0.000000272 0.000002843 8 6 0.000017876 -0.000005984 -0.000004796 9 1 -0.000008533 -0.000004141 0.000008305 10 1 0.000003511 0.000001316 -0.000005932 11 6 0.000025813 0.000018332 -0.000005981 12 1 -0.000002199 0.000000224 0.000002317 13 1 0.000002484 0.000002680 -0.000000244 14 6 -0.000024751 -0.000000914 0.000008255 15 1 -0.000003914 0.000004110 -0.000002312 16 1 0.000000536 0.000000069 -0.000001129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025813 RMS 0.000007851 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018504 RMS 0.000004971 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10197 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10733 Eigenvalues --- 0.11016 0.12590 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40489 0.56162 Eigenvalues --- 0.56704 0.64386 Eigenvectors required to have negative eigenvalues: R4 R11 R14 R6 D39 1 0.59270 0.59261 -0.16021 0.15735 -0.15630 D43 D21 D2 R8 R3 1 0.15608 -0.13973 0.13973 -0.13639 -0.13639 RFO step: Lambda0=2.594015974D-10 Lambda=-7.95751476D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056623 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R2 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R3 2.60737 0.00001 0.00000 0.00001 0.00001 2.60738 R4 3.99616 0.00000 0.00000 0.00010 0.00010 3.99626 R5 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R6 2.66660 0.00000 0.00000 0.00000 0.00000 2.66661 R7 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R8 2.60737 0.00000 0.00000 0.00001 0.00001 2.60738 R9 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R11 3.99631 0.00000 0.00000 -0.00005 -0.00005 3.99626 R12 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R13 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R14 2.61113 0.00001 0.00000 0.00001 0.00001 2.61114 R15 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R16 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 1.97857 0.00000 0.00000 0.00005 0.00005 1.97862 A2 2.12523 0.00000 0.00000 -0.00002 -0.00002 2.12521 A3 1.52526 0.00001 0.00000 0.00011 0.00011 1.52537 A4 2.11113 0.00000 0.00000 -0.00001 -0.00001 2.11113 A5 1.78166 -0.00001 0.00000 -0.00032 -0.00032 1.78134 A6 1.74387 0.00000 0.00000 0.00014 0.00014 1.74401 A7 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A8 2.10681 0.00000 0.00000 0.00003 0.00003 2.10684 A9 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06545 A10 2.06542 0.00000 0.00000 0.00003 0.00003 2.06545 A11 2.10689 0.00000 0.00000 -0.00005 -0.00005 2.10684 A12 2.09683 0.00000 0.00000 0.00002 0.00002 2.09686 A13 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A14 2.12520 0.00000 0.00000 0.00000 0.00000 2.12521 A15 1.74414 0.00000 0.00000 -0.00013 -0.00013 1.74401 A16 1.97866 0.00000 0.00000 -0.00004 -0.00004 1.97862 A17 1.78100 0.00001 0.00000 0.00034 0.00034 1.78134 A18 1.52551 -0.00001 0.00000 -0.00014 -0.00014 1.52537 A19 1.56379 0.00001 0.00000 0.00022 0.00022 1.56401 A20 1.57228 0.00001 0.00000 -0.00019 -0.00019 1.57209 A21 1.91806 -0.00002 0.00000 -0.00016 -0.00016 1.91790 A22 1.99324 0.00000 0.00000 0.00001 0.00001 1.99325 A23 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A24 2.10569 0.00000 0.00000 0.00005 0.00005 2.10574 A25 1.91775 0.00002 0.00000 0.00014 0.00014 1.91790 A26 1.57189 -0.00001 0.00000 0.00019 0.00019 1.57209 A27 1.56426 -0.00001 0.00000 -0.00026 -0.00026 1.56401 A28 2.10582 0.00000 0.00000 -0.00008 -0.00008 2.10574 A29 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A30 1.99322 0.00000 0.00000 0.00003 0.00003 1.99325 D1 2.73958 0.00000 0.00000 -0.00005 -0.00005 2.73953 D2 -0.58423 0.00000 0.00000 -0.00002 -0.00002 -0.58425 D3 0.01232 0.00000 0.00000 -0.00013 -0.00013 0.01219 D4 2.97170 0.00000 0.00000 -0.00010 -0.00010 2.97159 D5 -1.91889 0.00001 0.00000 0.00017 0.00017 -1.91871 D6 1.04049 0.00001 0.00000 0.00020 0.00020 1.04069 D7 -0.92942 0.00000 0.00000 0.00088 0.00088 -0.92854 D8 -2.92265 0.00000 0.00000 0.00087 0.00087 -2.92179 D9 1.21615 0.00000 0.00000 0.00093 0.00093 1.21708 D10 1.04877 0.00000 0.00000 0.00094 0.00094 1.04971 D11 -0.94447 0.00000 0.00000 0.00093 0.00093 -0.94354 D12 -3.08885 0.00000 0.00000 0.00099 0.00099 -3.08785 D13 -3.05532 0.00000 0.00000 0.00087 0.00087 -3.05445 D14 1.23463 0.00000 0.00000 0.00086 0.00086 1.23549 D15 -0.90975 0.00000 0.00000 0.00092 0.00092 -0.90882 D16 -2.96210 0.00000 0.00000 -0.00052 -0.00052 -2.96261 D17 0.00050 0.00000 0.00000 -0.00050 -0.00050 0.00000 D18 0.00049 0.00000 0.00000 -0.00049 -0.00049 0.00000 D19 2.96308 0.00000 0.00000 -0.00047 -0.00047 2.96261 D20 -2.97143 0.00000 0.00000 -0.00016 -0.00016 -2.97159 D21 0.58432 0.00000 0.00000 -0.00007 -0.00007 0.58425 D22 -1.04086 0.00001 0.00000 0.00018 0.00018 -1.04069 D23 -0.01205 0.00000 0.00000 -0.00014 -0.00014 -0.01219 D24 -2.73948 0.00000 0.00000 -0.00005 -0.00005 -2.73953 D25 1.91852 0.00001 0.00000 0.00020 0.00020 1.91871 D26 0.90787 0.00000 0.00000 0.00095 0.00095 0.90882 D27 -1.23641 0.00000 0.00000 0.00092 0.00092 -1.23549 D28 3.05355 0.00000 0.00000 0.00089 0.00089 3.05444 D29 3.08682 0.00000 0.00000 0.00104 0.00104 3.08785 D30 0.94253 0.00000 0.00000 0.00101 0.00101 0.94354 D31 -1.05069 0.00000 0.00000 0.00098 0.00098 -1.04971 D32 -1.21806 0.00000 0.00000 0.00098 0.00098 -1.21709 D33 2.92084 0.00000 0.00000 0.00095 0.00095 2.92178 D34 0.92762 0.00000 0.00000 0.00092 0.00092 0.92854 D35 0.00115 0.00000 0.00000 -0.00114 -0.00114 0.00000 D36 1.78931 0.00000 0.00000 -0.00084 -0.00084 1.78847 D37 -1.77950 0.00000 0.00000 -0.00093 -0.00093 -1.78043 D38 1.78141 0.00000 0.00000 -0.00098 -0.00098 1.78043 D39 -2.71361 0.00000 0.00000 -0.00068 -0.00068 -2.71429 D40 0.00076 -0.00001 0.00000 -0.00076 -0.00076 0.00000 D41 -1.78765 0.00000 0.00000 -0.00081 -0.00081 -1.78847 D42 0.00051 0.00000 0.00000 -0.00051 -0.00051 0.00000 D43 2.71489 0.00000 0.00000 -0.00060 -0.00060 2.71429 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001719 0.001800 YES RMS Displacement 0.000566 0.001200 YES Predicted change in Energy=-3.965787D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1147 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0856 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1148 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3636 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7664 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.3909 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.959 -DE/DX = 0.0 ! ! A5 A(3,1,11) 102.0818 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.9163 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1416 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7115 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3425 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3401 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7159 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1397 -DE/DX = 0.0 ! ! A13 A(6,8,9) 120.958 -DE/DX = 0.0 ! ! A14 A(6,8,10) 121.7652 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9318 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3689 -DE/DX = 0.0 ! ! A17 A(9,8,14) 102.0437 -DE/DX = 0.0 ! ! A18 A(10,8,14) 87.4051 -DE/DX = 0.0 ! ! A19 A(1,11,12) 89.5985 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.085 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.8966 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.204 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9016 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6471 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.8792 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.0628 -DE/DX = 0.0 ! ! A27 A(8,14,16) 89.6258 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6546 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9003 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.203 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 156.9663 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.4738 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.7058 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 170.2656 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) -109.9441 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) 59.6158 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -53.2517 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -167.4557 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 69.6803 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 60.09 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -54.114 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -176.9779 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -175.0567 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 70.7393 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -52.1247 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -169.7157 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0284 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0281 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 169.7722 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -170.2504 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 33.479 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -59.6372 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -0.6903 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -156.9609 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 109.923 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 52.0172 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -70.8413 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 174.9556 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) 176.8615 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 54.003 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) -60.2001 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) -69.7899 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 167.3516 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) 53.1484 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) 0.0656 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 102.52 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -101.9579 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 102.0672 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -155.4784 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0437 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -102.425 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0294 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 155.5515 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381965 1.409612 0.509844 2 1 0 -0.065508 1.039942 1.480228 3 1 0 -0.270286 2.480269 0.401315 4 6 0 -1.261491 0.703541 -0.284912 5 1 0 -1.848767 1.219968 -1.043720 6 6 0 -1.258941 -0.707562 -0.285241 7 1 0 -1.843990 -1.225715 -1.044597 8 6 0 -0.377302 -1.410912 0.509588 9 1 0 -0.261596 -2.481070 0.400383 10 1 0 -0.062721 -1.040642 1.480351 11 6 0 1.455030 0.693247 -0.254440 12 1 0 1.981726 1.250891 0.509812 13 1 0 1.290012 1.244572 -1.172275 14 6 0 1.457875 -0.688502 -0.253590 15 1 0 1.295616 -1.241748 -1.170751 16 1 0 1.986283 -1.243011 0.511756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085563 0.000000 3 H 1.081923 1.811223 0.000000 4 C 1.379761 2.158532 2.147128 0.000000 5 H 2.145002 3.095599 2.483563 1.089669 0.000000 6 C 2.425628 2.755891 3.407501 1.411105 2.153731 7 H 3.390981 3.830266 4.278028 2.153707 2.445688 8 C 2.820528 2.654438 3.894158 2.425682 3.391092 9 H 3.894082 3.688095 4.961347 3.407516 4.278110 10 H 2.654721 2.080586 3.688389 2.755971 3.830307 11 C 2.114677 2.332661 2.569081 2.716711 3.437364 12 H 2.369014 2.275384 2.568015 3.383731 4.133654 13 H 2.377450 2.985813 2.537255 2.755049 3.141507 14 C 2.893082 2.883460 3.668317 3.055113 3.898775 15 H 3.559268 3.753193 4.333226 3.332815 3.995413 16 H 3.555982 3.218642 4.355125 3.869339 4.815951 6 7 8 9 10 6 C 0.000000 7 H 1.089673 0.000000 8 C 1.379761 2.144985 0.000000 9 H 2.147116 2.483516 1.081920 0.000000 10 H 2.158518 3.095567 1.085561 1.811274 0.000000 11 C 3.054317 3.897473 2.892864 3.667681 2.884344 12 H 3.869053 4.815171 3.556713 4.355686 3.220688 13 H 3.330888 3.992567 3.558117 4.331414 3.753467 14 C 2.717067 3.437529 2.114756 2.568572 2.332974 15 H 2.755947 3.142180 2.377143 2.535605 2.985610 16 H 3.384286 4.134432 2.369542 2.568687 2.275422 11 12 13 14 15 11 C 0.000000 12 H 1.082800 0.000000 13 H 1.083333 1.818770 0.000000 14 C 1.381752 2.149057 2.146843 0.000000 15 H 2.146915 3.083551 2.486327 1.083325 0.000000 16 H 2.149042 2.493907 3.083638 1.082797 1.818750 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 0.381967 -1.409611 0.509844 2 1 0 0.065510 -1.039942 1.480228 3 1 0 0.270290 -2.480269 0.401315 4 6 0 1.261492 -0.703539 -0.284912 5 1 0 1.848769 -1.219965 -1.043720 6 6 0 1.258940 0.707564 -0.285241 7 1 0 1.843988 1.225718 -1.044597 8 6 0 0.377300 1.410913 0.509588 9 1 0 0.261593 2.481070 0.400383 10 1 0 0.062720 1.040642 1.480351 11 6 0 -1.455029 -0.693249 -0.254440 12 1 0 -1.981724 -1.250894 0.509812 13 1 0 -1.290010 -1.244574 -1.172275 14 6 0 -1.457876 0.688500 -0.253590 15 1 0 -1.295618 1.241746 -1.170751 16 1 0 -1.986285 1.243008 0.511756 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991373 3.8662465 2.4556664 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C6H10|MEA15|01-Nov-2017|0| |# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.381965,1.409612,0.5098 44|H,-0.065508,1.039942,1.480228|H,-0.270286,2.480269,0.401315|C,-1.26 1491,0.703541,-0.284912|H,-1.848767,1.219968,-1.04372|C,-1.258941,-0.7 07562,-0.285241|H,-1.84399,-1.225715,-1.044597|C,-0.377302,-1.410912,0 .509588|H,-0.261596,-2.48107,0.400383|H,-0.062721,-1.040642,1.480351|C ,1.45503,0.693247,-0.25444|H,1.981726,1.250891,0.509812|H,1.290012,1.2 44572,-1.172275|C,1.457875,-0.688502,-0.25359|H,1.295616,-1.241748,-1. 170751|H,1.986283,-1.243011,0.511756||Version=EM64W-G09RevD.01|State=1 -A|HF=0.1128602|RMSD=1.982e-009|RMSF=7.851e-006|Dipole=0.209203,0.0004 186,0.058128|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C6H10)]||@ TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 01 15:44:25 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\meatsoptpm6mo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.381965,1.409612,0.509844 H,0,-0.065508,1.039942,1.480228 H,0,-0.270286,2.480269,0.401315 C,0,-1.261491,0.703541,-0.284912 H,0,-1.848767,1.219968,-1.04372 C,0,-1.258941,-0.707562,-0.285241 H,0,-1.84399,-1.225715,-1.044597 C,0,-0.377302,-1.410912,0.509588 H,0,-0.261596,-2.48107,0.400383 H,0,-0.062721,-1.040642,1.480351 C,0,1.45503,0.693247,-0.25444 H,0,1.981726,1.250891,0.509812 H,0,1.290012,1.244572,-1.172275 C,0,1.457875,-0.688502,-0.25359 H,0,1.295616,-1.241748,-1.170751 H,0,1.986283,-1.243011,0.511756 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1148 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3636 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7664 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 87.3909 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.959 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 102.0818 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 99.9163 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1416 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7115 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3425 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3401 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.7159 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1397 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 120.958 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 121.7652 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.9318 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3689 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 102.0437 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 87.4051 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 89.5985 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 90.085 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 109.8966 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.204 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.9016 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6471 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.8792 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 90.0628 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 89.6258 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.6546 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.9003 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.203 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 156.9663 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -33.4738 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.7058 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 170.2656 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) -109.9441 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) 59.6158 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -53.2517 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) -167.4557 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 69.6803 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 60.09 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) -54.114 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -176.9779 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) -175.0567 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) 70.7393 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) -52.1247 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -169.7157 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0284 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0281 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 169.7722 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -170.2504 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 33.479 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) -59.6372 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -0.6903 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -156.9609 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 109.923 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 52.0172 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -70.8413 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 174.9556 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) 176.8615 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 54.003 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) -60.2001 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) -69.7899 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 167.3516 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) 53.1484 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,8) 0.0656 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) 102.52 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) -101.9579 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) 102.0672 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -155.4784 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0437 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -102.425 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0294 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 155.5515 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381965 1.409612 0.509844 2 1 0 -0.065508 1.039942 1.480228 3 1 0 -0.270286 2.480269 0.401315 4 6 0 -1.261491 0.703541 -0.284912 5 1 0 -1.848767 1.219968 -1.043720 6 6 0 -1.258941 -0.707562 -0.285241 7 1 0 -1.843990 -1.225715 -1.044597 8 6 0 -0.377302 -1.410912 0.509588 9 1 0 -0.261596 -2.481070 0.400383 10 1 0 -0.062721 -1.040642 1.480351 11 6 0 1.455030 0.693247 -0.254440 12 1 0 1.981726 1.250891 0.509812 13 1 0 1.290012 1.244572 -1.172275 14 6 0 1.457875 -0.688502 -0.253590 15 1 0 1.295616 -1.241748 -1.170751 16 1 0 1.986283 -1.243011 0.511756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085563 0.000000 3 H 1.081923 1.811223 0.000000 4 C 1.379761 2.158532 2.147128 0.000000 5 H 2.145002 3.095599 2.483563 1.089669 0.000000 6 C 2.425628 2.755891 3.407501 1.411105 2.153731 7 H 3.390981 3.830266 4.278028 2.153707 2.445688 8 C 2.820528 2.654438 3.894158 2.425682 3.391092 9 H 3.894082 3.688095 4.961347 3.407516 4.278110 10 H 2.654721 2.080586 3.688389 2.755971 3.830307 11 C 2.114677 2.332661 2.569081 2.716711 3.437364 12 H 2.369014 2.275384 2.568015 3.383731 4.133654 13 H 2.377450 2.985813 2.537255 2.755049 3.141507 14 C 2.893082 2.883460 3.668317 3.055113 3.898775 15 H 3.559268 3.753193 4.333226 3.332815 3.995413 16 H 3.555982 3.218642 4.355125 3.869339 4.815951 6 7 8 9 10 6 C 0.000000 7 H 1.089673 0.000000 8 C 1.379761 2.144985 0.000000 9 H 2.147116 2.483516 1.081920 0.000000 10 H 2.158518 3.095567 1.085561 1.811274 0.000000 11 C 3.054317 3.897473 2.892864 3.667681 2.884344 12 H 3.869053 4.815171 3.556713 4.355686 3.220688 13 H 3.330888 3.992567 3.558117 4.331414 3.753467 14 C 2.717067 3.437529 2.114756 2.568572 2.332974 15 H 2.755947 3.142180 2.377143 2.535605 2.985610 16 H 3.384286 4.134432 2.369542 2.568687 2.275422 11 12 13 14 15 11 C 0.000000 12 H 1.082800 0.000000 13 H 1.083333 1.818770 0.000000 14 C 1.381752 2.149057 2.146843 0.000000 15 H 2.146915 3.083551 2.486327 1.083325 0.000000 16 H 2.149042 2.493907 3.083638 1.082797 1.818750 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 0.381967 -1.409611 0.509844 2 1 0 0.065510 -1.039942 1.480228 3 1 0 0.270290 -2.480269 0.401315 4 6 0 1.261492 -0.703539 -0.284912 5 1 0 1.848769 -1.219965 -1.043720 6 6 0 1.258940 0.707564 -0.285241 7 1 0 1.843988 1.225718 -1.044597 8 6 0 0.377300 1.410913 0.509588 9 1 0 0.261593 2.481070 0.400383 10 1 0 0.062720 1.040642 1.480351 11 6 0 -1.455029 -0.693249 -0.254440 12 1 0 -1.981724 -1.250894 0.509812 13 1 0 -1.290010 -1.244574 -1.172275 14 6 0 -1.457876 0.688500 -0.253590 15 1 0 -1.295618 1.241746 -1.170751 16 1 0 -1.986285 1.243008 0.511756 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991373 3.8662465 2.4556664 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.721813094778 -2.663779645385 0.963465694819 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 0.123795075514 -1.965205404597 2.797225698553 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 0.510773140047 -4.687028446583 0.758375607343 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 2.383874534743 -1.329496549456 -0.538405487649 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 3.493666675287 -2.305400627649 -1.972344795091 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.379052082220 1.337101659238 -0.539027207546 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 3.484633125944 2.316270437841 -1.974002084910 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 0.712994004405 2.666238253776 0.962981924929 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 0.494338583701 4.688543493330 0.756614382587 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 0.118523025779 1.966528544652 2.797458134867 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 -2.749606216118 -1.310050736977 -0.480821752927 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 -3.744915968636 -2.363846539320 0.963405223583 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -2.437765962703 -2.351903570246 -2.215278538105 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 -2.754986061904 1.301076450048 -0.479215485714 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.448362420697 2.346560293967 -2.212398595478 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 -3.753533902985 2.348945231141 0.967078851185 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 144.0471389617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\meatsoptpm6mo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860219364 A.U. after 2 cycles NFock= 1 Conv=0.21D-09 -V/T= 1.0054 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=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.47D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.66D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.94D-08 Max=3.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=8.56D-09 Max=5.79D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34938 -0.08938 -0.47054 0.36872 0.04128 2 1PX 0.04131 -0.11778 -0.05604 -0.05832 0.16477 3 1PY 0.09853 -0.04000 0.01104 -0.08504 0.02333 4 1PZ -0.05786 0.03548 0.05755 0.12104 -0.05065 5 2 H 1S 0.16154 -0.00776 -0.17522 0.23630 -0.03400 6 3 H 1S 0.12145 -0.01633 -0.22678 0.21655 -0.00736 7 4 C 1S 0.42078 -0.30406 -0.28779 -0.26959 0.18327 8 1PX -0.08932 -0.01571 0.08277 -0.14955 0.01632 9 1PY 0.06836 -0.06944 0.20479 -0.20420 -0.12107 10 1PZ 0.05897 -0.01161 -0.06471 0.17742 0.00871 11 5 H 1S 0.13872 -0.12365 -0.13517 -0.18304 0.11917 12 6 C 1S 0.42076 -0.30398 0.28789 -0.26964 -0.18312 13 1PX -0.08904 -0.01598 -0.08345 -0.15022 -0.01574 14 1PY -0.06866 0.06943 0.20453 0.20370 -0.12121 15 1PZ 0.05902 -0.01163 0.06469 0.17735 -0.00871 16 7 H 1S 0.13872 -0.12361 0.13521 -0.18307 -0.11904 17 8 C 1S 0.34934 -0.08926 0.47062 0.36864 -0.04140 18 1PX 0.04163 -0.11789 0.05601 -0.05863 -0.16479 19 1PY -0.09839 0.03963 0.01121 0.08486 0.02282 20 1PZ -0.05784 0.03547 -0.05758 0.12101 0.05071 21 9 H 1S 0.12145 -0.01625 0.22683 0.21649 0.00735 22 10 H 1S 0.16151 -0.00775 0.17526 0.23628 0.03393 23 11 C 1S 0.27707 0.50615 -0.11942 -0.12808 -0.40897 24 1PX 0.04580 -0.04517 -0.03296 0.05753 0.03638 25 1PY 0.06293 0.14395 0.08510 -0.08302 0.27850 26 1PZ 0.01261 -0.00501 -0.01092 0.06218 0.00337 27 12 H 1S 0.11322 0.21067 -0.07938 -0.01908 -0.28970 28 13 H 1S 0.11894 0.19660 -0.08207 -0.05949 -0.27193 29 14 C 1S 0.27702 0.50621 0.11929 -0.12793 0.40903 30 1PX 0.04605 -0.04454 0.03268 0.05723 -0.03752 31 1PY -0.06279 -0.14409 0.08523 0.08328 0.27837 32 1PZ 0.01251 -0.00518 0.01093 0.06221 -0.00302 33 15 H 1S 0.11891 0.19665 0.08208 -0.05934 0.27199 34 16 H 1S 0.11319 0.21070 0.07927 -0.01900 0.28971 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S 0.23978 -0.06014 -0.00934 -0.00418 0.02873 2 1PX -0.14975 -0.01612 -0.08302 -0.24088 -0.00975 3 1PY -0.11936 0.34624 -0.09888 -0.04845 -0.04937 4 1PZ 0.25306 0.15523 0.15870 0.30681 0.14789 5 2 H 1S 0.24395 0.14801 0.10452 0.23690 0.10522 6 3 H 1S 0.18740 -0.26315 0.05771 0.03523 0.03414 7 4 C 1S -0.28057 -0.00133 0.02511 -0.01991 -0.01979 8 1PX -0.07075 -0.13077 0.20765 0.18593 0.14056 9 1PY 0.16659 0.29702 0.03832 0.28643 -0.05506 10 1PZ 0.11733 0.23155 -0.13239 -0.16009 -0.07099 11 5 H 1S -0.25960 -0.24387 0.13841 0.04715 0.10240 12 6 C 1S 0.28064 -0.00141 0.02500 -0.01988 -0.01977 13 1PX 0.07015 -0.12968 0.20766 0.18701 0.13999 14 1PY 0.16667 -0.29743 -0.03770 -0.28581 0.05548 15 1PZ -0.11748 0.23177 -0.13223 -0.16011 -0.07073 16 7 H 1S 0.25962 -0.24396 0.13820 0.04726 0.10208 17 8 C 1S -0.23983 -0.06005 -0.00910 -0.00427 0.02883 18 1PX 0.15004 -0.01485 -0.08318 -0.24093 -0.00978 19 1PY -0.11899 -0.34621 0.09859 0.04788 0.04873 20 1PZ -0.25300 0.15551 0.15895 0.30682 0.14785 21 9 H 1S -0.18743 -0.26312 0.05772 0.03529 0.03366 22 10 H 1S -0.24392 0.14810 0.10475 0.23680 0.10538 23 11 C 1S -0.14379 -0.01035 -0.00301 -0.02073 0.02208 24 1PX 0.03156 0.00543 -0.20022 0.11024 0.11459 25 1PY 0.09374 0.09566 -0.04536 -0.19047 0.56162 26 1PZ 0.04996 0.13628 0.42610 -0.22208 -0.02959 27 12 H 1S -0.07757 0.02110 0.28219 -0.07451 -0.25525 28 13 H 1S -0.12486 -0.11909 -0.24207 0.19873 -0.17000 29 14 C 1S 0.14378 -0.01034 -0.00310 -0.02076 0.02208 30 1PX -0.03211 0.00578 -0.20022 0.10943 0.11689 31 1PY 0.09357 -0.09579 0.04394 0.19119 -0.56112 32 1PZ -0.04948 0.13628 0.42624 -0.22194 -0.03024 33 15 H 1S 0.12461 -0.11918 -0.24211 0.19876 -0.17011 34 16 H 1S 0.07773 0.02124 0.28213 -0.07459 -0.25518 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.05075 -0.00764 0.05260 0.00579 0.01051 2 1PX 0.08639 0.31136 0.11797 0.07515 0.10586 3 1PY 0.48485 0.04741 -0.01045 -0.32984 -0.05620 4 1PZ 0.11747 0.23018 -0.29163 -0.03784 -0.23673 5 2 H 1S 0.18670 0.09394 -0.19911 -0.15894 -0.18425 6 3 H 1S -0.34730 -0.08583 0.05250 0.26980 0.06212 7 4 C 1S 0.06364 0.02397 -0.06533 0.04689 -0.02035 8 1PX -0.14293 0.28801 -0.24756 0.04118 -0.14743 9 1PY 0.00387 -0.18454 0.02226 0.38720 -0.00614 10 1PZ 0.20106 0.27376 0.21002 0.19877 0.13705 11 5 H 1S -0.12688 0.05785 -0.27170 -0.22297 -0.16157 12 6 C 1S -0.06370 0.02220 0.06582 0.04703 0.02021 13 1PX 0.14262 0.28123 0.25476 0.04353 0.14687 14 1PY 0.00424 0.18505 0.02856 -0.38694 -0.00462 15 1PZ -0.20162 0.27854 -0.20335 0.19809 -0.13806 16 7 H 1S 0.12701 0.05107 0.27352 -0.22199 0.16223 17 8 C 1S -0.05072 -0.00639 -0.05277 0.00568 -0.01050 18 1PX -0.08859 0.31442 -0.10963 0.07333 -0.10609 19 1PY 0.48452 -0.04525 -0.01231 0.32998 -0.05761 20 1PZ -0.11779 0.22234 0.29776 -0.03688 0.23676 21 9 H 1S 0.34740 -0.08404 -0.05508 0.26959 -0.06301 22 10 H 1S -0.18667 0.08857 0.20179 -0.15805 0.18475 23 11 C 1S 0.02234 0.01005 0.00123 0.00359 0.00032 24 1PX -0.00003 -0.30472 0.11542 -0.16881 -0.15837 25 1PY -0.00313 -0.03464 -0.00190 0.10832 -0.00154 26 1PZ 0.04572 -0.18593 -0.27218 -0.04887 0.37586 27 12 H 1S 0.03483 0.02783 -0.20509 -0.00853 0.28236 28 13 H 1S -0.02475 0.08896 0.20096 -0.03160 -0.27949 29 14 C 1S -0.02238 0.01003 -0.00094 0.00355 -0.00035 30 1PX 0.00052 -0.30170 -0.12287 -0.16802 0.15871 31 1PY -0.00393 0.03367 -0.00178 -0.10898 -0.00038 32 1PZ -0.04521 -0.19316 0.26738 -0.04969 -0.37572 33 15 H 1S 0.02420 0.09442 -0.19854 -0.03104 0.27939 34 16 H 1S -0.03512 0.02216 0.20573 -0.00916 -0.28245 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.05756 -0.04445 -0.08131 -0.01826 -0.04924 2 1PX 0.46821 0.03537 0.47998 -0.03007 0.34812 3 1PY -0.15914 -0.03822 -0.14375 -0.00655 -0.09751 4 1PZ 0.26457 -0.04253 0.28382 -0.02142 0.18000 5 2 H 1S -0.00661 -0.09709 0.01204 -0.07276 0.01732 6 3 H 1S 0.04132 0.00875 0.00712 -0.00182 -0.02126 7 4 C 1S -0.00048 0.00635 -0.00425 0.01676 -0.05370 8 1PX 0.20655 0.34175 -0.22905 0.34354 -0.30360 9 1PY -0.03487 -0.02115 0.04690 -0.00858 0.00228 10 1PZ 0.25412 0.29675 -0.20920 0.29252 -0.29862 11 5 H 1S -0.05370 -0.00671 -0.03352 -0.01095 0.00098 12 6 C 1S 0.00049 0.00639 -0.00426 -0.01679 0.05366 13 1PX -0.20662 0.34186 -0.22874 -0.34373 0.30378 14 1PY -0.03569 0.02253 -0.04780 -0.00999 0.00350 15 1PZ -0.25412 0.29651 -0.20886 -0.29248 0.29844 16 7 H 1S 0.05378 -0.00659 -0.03359 0.01101 -0.00104 17 8 C 1S 0.05750 -0.04448 -0.08127 0.01817 0.04927 18 1PX -0.46779 0.03507 0.47964 0.03039 -0.34782 19 1PY -0.16101 0.03827 0.14565 -0.00629 -0.09893 20 1PZ -0.26421 -0.04250 0.28344 0.02162 -0.17981 21 9 H 1S -0.04133 0.00869 0.00706 0.00188 0.02132 22 10 H 1S 0.00663 -0.09701 0.01201 0.07275 -0.01734 23 11 C 1S 0.02554 0.07516 0.04536 0.07015 0.05850 24 1PX -0.21795 0.47737 0.21401 0.48733 0.34852 25 1PY -0.02313 -0.09916 -0.04173 -0.06946 -0.05571 26 1PZ -0.10898 0.18592 0.09087 0.19713 0.14657 27 12 H 1S 0.05228 0.01018 0.04862 -0.04310 0.00075 28 13 H 1S 0.07564 0.02343 0.04270 -0.03122 -0.00191 29 14 C 1S -0.02557 0.07509 0.04536 -0.07008 -0.05847 30 1PX 0.21798 0.47724 0.21422 -0.48698 -0.34842 31 1PY -0.02227 0.10085 0.04258 -0.07113 -0.05692 32 1PZ 0.10894 0.18567 0.09084 -0.19689 -0.14637 33 15 H 1S -0.07571 0.02358 0.04279 0.03134 0.00199 34 16 H 1S -0.05209 0.00999 0.04848 0.04302 -0.00084 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.03959 -0.14402 -0.02901 -0.01901 0.14546 2 1PX 0.12965 -0.22009 -0.00095 -0.00917 0.10869 3 1PY 0.22618 -0.08954 0.00238 -0.03994 0.40427 4 1PZ -0.02707 0.31187 -0.00542 -0.01823 0.07970 5 2 H 1S -0.07520 -0.20590 0.01922 0.03873 -0.28602 6 3 H 1S 0.24693 0.04562 0.02689 -0.02792 0.29820 7 4 C 1S 0.14338 0.07211 -0.00648 0.02407 -0.24221 8 1PX 0.05617 -0.29668 0.00677 -0.00116 0.07213 9 1PY 0.56934 -0.06267 -0.03684 -0.01765 0.15075 10 1PZ -0.04753 0.29511 0.00624 0.00468 -0.06977 11 5 H 1S 0.11075 0.31080 -0.01439 -0.02090 0.16616 12 6 C 1S -0.14343 0.07215 0.00600 0.02409 -0.24177 13 1PX -0.05811 -0.29667 -0.00647 -0.00119 0.07247 14 1PY 0.56912 0.06184 -0.03720 0.01680 -0.15065 15 1PZ 0.04720 0.29528 -0.00643 0.00449 -0.06966 16 7 H 1S -0.11079 0.31072 0.01463 -0.02061 0.16601 17 8 C 1S -0.03951 -0.14400 0.02939 -0.01831 0.14527 18 1PX -0.13042 -0.22031 0.00119 -0.00922 0.11006 19 1PY 0.22565 0.08899 0.00149 0.03998 -0.40373 20 1PZ 0.02694 0.31193 0.00562 -0.01836 0.08012 21 9 H 1S -0.24691 0.04553 -0.02626 -0.02853 0.29828 22 10 H 1S 0.07519 -0.20588 -0.01988 0.03849 -0.28609 23 11 C 1S 0.01089 0.00312 0.20538 -0.02296 0.01622 24 1PX 0.00018 0.01147 0.06518 0.17300 0.00051 25 1PY 0.02358 -0.00169 0.62738 0.02808 -0.01617 26 1PZ 0.00048 -0.00453 0.03036 -0.39892 -0.04774 27 12 H 1S 0.00909 0.00544 0.16142 0.41407 0.02795 28 13 H 1S 0.00325 -0.00743 0.17027 -0.36403 -0.06337 29 14 C 1S -0.01086 0.00306 -0.20492 -0.02691 0.01617 30 1PX -0.00029 0.01138 -0.07116 0.17132 0.00047 31 1PY 0.02360 0.00203 0.62753 -0.01452 0.01623 32 1PZ -0.00050 -0.00453 -0.02165 -0.39964 -0.04763 33 15 H 1S -0.00332 -0.00750 -0.16303 -0.36738 -0.06327 34 16 H 1S -0.00907 0.00530 -0.16954 0.41075 0.02797 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.21327 0.16676 0.39967 0.00846 -0.18676 2 1PX 0.23201 -0.01954 -0.04564 0.01075 0.05012 3 1PY 0.03884 0.11579 -0.14262 -0.01545 0.36994 4 1PZ -0.34144 0.15098 0.14490 0.01127 0.00781 5 2 H 1S 0.20165 -0.31392 -0.32130 0.00291 0.02467 6 3 H 1S -0.14867 0.00143 -0.38435 -0.00032 0.43444 7 4 C 1S -0.35213 -0.34033 -0.00644 0.07379 -0.15118 8 1PX 0.24859 -0.13154 0.05821 0.04254 0.07919 9 1PY 0.03158 -0.05550 0.03319 -0.00467 -0.28453 10 1PZ -0.17387 0.15566 -0.08043 -0.07038 -0.10162 11 5 H 1S 0.04817 0.39983 -0.05161 -0.11423 -0.11054 12 6 C 1S 0.35225 0.34031 -0.00610 -0.07376 0.15162 13 1PX -0.24873 0.13162 0.05841 -0.04251 -0.07806 14 1PY 0.03083 -0.05512 -0.03316 -0.00480 -0.28441 15 1PZ 0.17402 -0.15558 -0.08063 0.07036 0.10166 16 7 H 1S -0.04819 -0.39973 -0.05196 0.11421 0.11001 17 8 C 1S -0.21338 -0.16704 0.39967 -0.00817 0.18645 18 1PX -0.23198 0.01909 -0.04609 -0.01075 -0.05162 19 1PY 0.03861 0.11586 0.14270 -0.01532 0.36957 20 1PZ 0.34144 -0.15131 0.14473 -0.01111 -0.00779 21 9 H 1S 0.14836 -0.00134 -0.38447 -0.00002 -0.43406 22 10 H 1S -0.20134 0.31434 -0.32114 -0.00316 -0.02470 23 11 C 1S 0.00713 0.08896 0.09899 0.47093 -0.02667 24 1PX -0.01916 -0.03856 -0.02234 -0.13209 -0.00494 25 1PY 0.00762 0.02370 -0.06791 0.03069 -0.04038 26 1PZ -0.00285 0.01455 -0.01951 0.06223 0.02915 27 12 H 1S -0.00303 -0.07167 -0.07813 -0.40780 -0.02340 28 13 H 1S -0.00449 -0.03592 -0.10327 -0.25321 0.01879 29 14 C 1S -0.00712 -0.08897 0.09942 -0.47065 0.02689 30 1PX 0.01922 0.03844 -0.02266 0.13189 0.00503 31 1PY 0.00769 0.02387 0.06792 0.03151 -0.04015 32 1PZ 0.00268 -0.01448 -0.01964 -0.06241 -0.02918 33 15 H 1S 0.00431 0.03598 -0.10377 0.25283 -0.01895 34 16 H 1S 0.00318 0.07163 -0.07831 0.40764 0.02313 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09220 0.00239 0.10167 -0.31169 2 1PX 0.12697 0.00410 -0.04624 0.02367 3 1PY -0.14283 0.02442 0.01104 -0.08962 4 1PZ -0.22864 0.01099 0.05676 -0.17357 5 2 H 1S 0.17208 -0.01736 -0.12817 0.38437 6 3 H 1S -0.19885 0.02354 -0.06180 0.10421 7 4 C 1S -0.29820 -0.01252 0.01763 -0.06274 8 1PX -0.06851 0.01077 0.03847 -0.19812 9 1PY 0.24318 -0.02380 -0.01470 0.05175 10 1PZ 0.12807 -0.01430 -0.02851 0.26125 11 5 H 1S 0.39625 -0.01142 -0.05120 0.28374 12 6 C 1S -0.29821 0.01278 0.01751 0.06278 13 1PX -0.06762 -0.00985 0.03857 0.19785 14 1PY -0.24372 -0.02363 0.01521 0.05237 15 1PZ 0.12835 0.01371 -0.02879 -0.26136 16 7 H 1S 0.39652 0.01046 -0.05143 -0.28380 17 8 C 1S 0.09261 0.00006 0.10175 0.31164 18 1PX 0.12630 -0.00518 -0.04615 -0.02326 19 1PY 0.14359 0.02436 -0.01149 -0.08962 20 1PZ -0.22883 -0.00987 0.05705 0.17361 21 9 H 1S -0.19949 -0.02524 -0.06151 -0.10417 22 10 H 1S 0.17194 0.01458 -0.12851 -0.38434 23 11 C 1S -0.04509 0.10375 -0.36021 0.06480 24 1PX 0.00366 0.16463 0.04992 0.01040 25 1PY 0.03320 0.00879 0.27292 -0.01619 26 1PZ 0.00763 -0.45060 0.05255 0.00109 27 12 H 1S 0.04074 0.27458 0.32836 -0.05594 28 13 H 1S 0.04574 -0.42232 0.37871 -0.05673 29 14 C 1S -0.04503 -0.11141 -0.35817 -0.06476 30 1PX 0.00387 -0.16335 0.05462 -0.01034 31 1PY -0.03319 0.00171 -0.27291 -0.01619 32 1PZ 0.00730 0.45167 0.04245 -0.00114 33 15 H 1S 0.04548 0.43028 0.36975 0.05668 34 16 H 1S 0.04089 -0.26752 0.33441 0.05593 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03115 0.98523 3 1PY -0.03054 -0.00312 1.08814 4 1PZ 0.03544 -0.02448 0.04789 1.07114 5 2 H 1S 0.55215 -0.24750 0.30624 0.70759 0.85079 6 3 H 1S 0.55287 -0.07131 -0.80689 -0.10541 -0.00634 7 4 C 1S 0.29853 0.33362 0.25664 -0.27034 0.00167 8 1PX -0.36372 0.19729 -0.34352 0.51637 0.02992 9 1PY -0.23943 -0.30604 -0.06760 0.18165 0.00612 10 1PZ 0.25174 0.62753 0.12882 0.07704 0.00069 11 5 H 1S -0.01270 -0.01419 -0.00704 0.02011 0.07759 12 6 C 1S -0.00277 -0.00238 -0.01312 -0.00890 -0.01653 13 1PX -0.00710 0.00218 -0.01880 -0.01476 -0.03886 14 1PY 0.00746 0.02563 0.01553 -0.00072 0.01700 15 1PZ -0.01580 -0.02082 -0.00118 -0.01489 -0.03439 16 7 H 1S 0.03981 0.05910 0.02677 -0.01997 0.00759 17 8 C 1S -0.03375 0.04140 -0.02937 0.01851 0.00453 18 1PX 0.04136 -0.22930 0.07178 -0.12800 -0.00084 19 1PY 0.02954 -0.07272 0.02696 -0.04487 -0.01641 20 1PZ 0.01850 -0.12789 0.04430 -0.11507 0.00242 21 9 H 1S 0.01343 -0.01323 0.00993 -0.00217 0.00060 22 10 H 1S 0.00452 -0.00088 0.01640 0.00241 0.04883 23 11 C 1S 0.01374 -0.10908 0.04806 -0.06675 0.00531 24 1PX 0.13457 -0.40008 0.14834 -0.22220 0.02225 25 1PY -0.01921 0.08512 -0.01691 0.04956 0.00140 26 1PZ 0.04809 -0.17401 0.05771 -0.09440 0.01237 27 12 H 1S -0.00043 -0.02492 0.00034 -0.01255 0.00608 28 13 H 1S 0.00666 -0.01386 0.00269 -0.01077 0.00106 29 14 C 1S -0.00427 -0.00867 -0.00410 -0.01256 -0.00851 30 1PX -0.03245 0.00872 -0.00740 -0.01814 -0.05382 31 1PY -0.00097 -0.02250 0.01012 -0.01459 -0.00744 32 1PZ -0.01399 0.00307 -0.00282 -0.00977 -0.01922 33 15 H 1S 0.00884 -0.03348 0.01337 -0.01845 0.00253 34 16 H 1S 0.00895 -0.03436 0.01409 -0.02078 0.00586 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S -0.01343 1.10056 8 1PX 0.01603 0.05284 1.00962 9 1PY 0.00254 -0.02890 -0.02690 0.99300 10 1PZ -0.00266 -0.03459 -0.00529 0.02304 1.05068 11 5 H 1S -0.01991 0.56720 0.42630 -0.37944 -0.56395 12 6 C 1S 0.04892 0.28490 0.01570 0.48761 0.03078 13 1PX 0.00321 0.01747 0.36981 0.01549 0.24254 14 1PY -0.06704 -0.48753 -0.01169 -0.64804 -0.01586 15 1PZ 0.00973 0.03100 0.24234 0.01719 0.31147 16 7 H 1S -0.01274 -0.01954 -0.00763 -0.01996 -0.01001 17 8 C 1S 0.01342 -0.00276 -0.00708 -0.00750 -0.01581 18 1PX -0.01321 -0.00245 0.00223 -0.02568 -0.02077 19 1PY -0.00998 0.01310 0.01872 0.01551 0.00109 20 1PZ -0.00218 -0.00891 -0.01477 0.00067 -0.01487 21 9 H 1S 0.00219 0.04892 0.00296 0.06706 0.00969 22 10 H 1S 0.00059 -0.01652 -0.03878 -0.01716 -0.03440 23 11 C 1S -0.00498 -0.00181 0.02101 -0.00424 0.02368 24 1PX -0.00258 -0.00221 -0.00770 -0.00050 -0.01320 25 1PY -0.00106 0.00067 -0.02389 0.00594 -0.02099 26 1PZ -0.00027 0.00572 0.00274 -0.00784 0.00325 27 12 H 1S 0.00681 0.00801 0.03167 -0.00788 0.03357 28 13 H 1S 0.00618 0.00072 0.02819 -0.00422 0.02075 29 14 C 1S 0.00904 -0.00624 0.03932 -0.00571 0.02948 30 1PX -0.00539 -0.01332 0.21617 -0.02277 0.17256 31 1PY -0.01368 -0.00015 0.02971 -0.00576 0.02494 32 1PZ -0.00214 -0.00548 0.08625 -0.01092 0.06739 33 15 H 1S -0.00234 0.00161 -0.00246 -0.00099 -0.00103 34 16 H 1S -0.00197 0.00203 -0.00866 0.00210 -0.00719 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10056 13 1PX -0.00769 0.05272 1.00950 14 1PY 0.01993 0.02907 0.02695 0.99317 15 1PZ -0.01000 -0.03463 -0.00517 -0.02304 1.05073 16 7 H 1S -0.01510 0.56720 0.42470 0.38068 -0.56432 17 8 C 1S 0.03983 0.29854 -0.36446 0.23825 0.25179 18 1PX 0.05912 0.33439 0.19553 0.30720 0.62774 19 1PY -0.02659 -0.25559 0.34475 -0.06543 -0.12662 20 1PZ -0.02004 -0.27038 0.51679 -0.17988 0.07663 21 9 H 1S -0.01274 -0.01343 0.01603 -0.00249 -0.00267 22 10 H 1S 0.00759 0.00167 0.02994 -0.00602 0.00068 23 11 C 1S 0.00420 -0.00625 0.03935 0.00587 0.02949 24 1PX 0.02528 -0.01328 0.21618 0.02365 0.17252 25 1PY -0.00138 0.00010 -0.02893 -0.00581 -0.02432 26 1PZ 0.00861 -0.00548 0.08632 0.01127 0.06741 27 12 H 1S 0.00015 0.00204 -0.00865 -0.00214 -0.00719 28 13 H 1S 0.00670 0.00161 -0.00249 0.00098 -0.00104 29 14 C 1S 0.00346 -0.00181 0.02101 0.00433 0.02366 30 1PX 0.00330 -0.00221 -0.00769 0.00047 -0.01323 31 1PY 0.00007 -0.00069 0.02387 0.00603 0.02092 32 1PZ 0.00160 0.00571 0.00271 0.00784 0.00323 33 15 H 1S 0.00308 0.00072 0.02828 0.00435 0.02082 34 16 H 1S 0.00246 0.00802 0.03156 0.00801 0.03348 16 17 18 19 20 16 7 H 1S 0.86249 17 8 C 1S -0.01270 1.12397 18 1PX -0.01419 -0.03122 0.98514 19 1PY 0.00700 0.03044 0.00273 1.08811 20 1PZ 0.02011 0.03545 -0.02429 -0.04797 1.07117 21 9 H 1S -0.01992 0.55287 -0.07429 0.80656 -0.10586 22 10 H 1S 0.07758 0.55217 -0.24603 -0.30674 0.70788 23 11 C 1S 0.00346 -0.00427 -0.00870 0.00406 -0.01253 24 1PX 0.00329 -0.03244 0.00860 0.00734 -0.01819 25 1PY -0.00006 0.00087 0.02249 0.01024 0.01451 26 1PZ 0.00161 -0.01397 0.00300 0.00281 -0.00981 27 12 H 1S 0.00248 0.00898 -0.03444 -0.01427 -0.02081 28 13 H 1S 0.00308 0.00880 -0.03334 -0.01345 -0.01838 29 14 C 1S 0.00421 0.01372 -0.10893 -0.04846 -0.06664 30 1PX 0.02533 0.13448 -0.39951 -0.14983 -0.22176 31 1PY 0.00147 0.01966 -0.08648 -0.01777 -0.05026 32 1PZ 0.00861 0.04800 -0.17363 -0.05824 -0.09414 33 15 H 1S 0.00669 0.00667 -0.01392 -0.00274 -0.01082 34 16 H 1S 0.00014 -0.00044 -0.02487 -0.00045 -0.01250 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S -0.00635 0.85080 23 11 C 1S 0.00902 -0.00851 1.11901 24 1PX -0.00549 -0.05384 -0.01099 1.02278 25 1PY 0.01365 0.00724 -0.05840 0.00969 1.02277 26 1PZ -0.00214 -0.01926 -0.00611 -0.03907 0.00803 27 12 H 1S -0.00197 0.00584 0.55473 -0.38322 -0.39975 28 13 H 1S -0.00232 0.00253 0.55443 0.14529 -0.39578 29 14 C 1S -0.00497 0.00531 0.30558 0.07294 0.49446 30 1PX -0.00255 0.02223 0.07502 0.66165 -0.04927 31 1PY 0.00106 -0.00130 -0.49419 0.05429 -0.64641 32 1PZ -0.00023 0.01234 0.02996 0.22465 -0.02018 33 15 H 1S 0.00620 0.00104 -0.00745 -0.01684 -0.01206 34 16 H 1S 0.00680 0.00610 -0.00970 -0.01896 -0.01503 26 27 28 29 30 26 1PZ 1.11570 27 12 H 1S 0.59479 0.86255 28 13 H 1S -0.69536 -0.01059 0.85615 29 14 C 1S 0.03059 -0.00972 -0.00744 1.11900 30 1PX 0.22477 -0.01908 -0.01685 -0.01124 1.02292 31 1PY 0.02003 0.01497 0.01199 0.05835 -0.00961 32 1PZ 0.19352 -0.01895 0.00267 -0.00603 -0.03896 33 15 H 1S 0.00263 0.07690 -0.02616 0.55446 0.14336 34 16 H 1S -0.01898 -0.02606 0.07694 0.55472 -0.38450 31 32 33 34 31 1PY 1.02274 32 1PZ -0.00827 1.11575 33 15 H 1S 0.39728 -0.69487 0.85614 34 16 H 1S 0.39742 0.59556 -0.01059 0.86256 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98523 3 1PY 0.00000 0.00000 1.08814 4 1PZ 0.00000 0.00000 0.00000 1.07114 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85079 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00962 9 1PY 0.00000 0.00000 0.00000 0.99300 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05068 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00950 14 1PY 0.00000 0.00000 0.00000 0.99317 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05073 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86249 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98514 19 1PY 0.00000 0.00000 0.00000 1.08811 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07117 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 0.86534 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02278 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 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 1.11570 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85615 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02292 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00000 1.11575 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86256 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98523 3 1PY 1.08814 4 1PZ 1.07114 5 2 H 1S 0.85079 6 3 H 1S 0.86534 7 4 C 1S 1.10056 8 1PX 1.00962 9 1PY 0.99300 10 1PZ 1.05068 11 5 H 1S 0.86250 12 6 C 1S 1.10056 13 1PX 1.00950 14 1PY 0.99317 15 1PZ 1.05073 16 7 H 1S 0.86249 17 8 C 1S 1.12397 18 1PX 0.98514 19 1PY 1.08811 20 1PZ 1.07117 21 9 H 1S 0.86534 22 10 H 1S 0.85080 23 11 C 1S 1.11901 24 1PX 1.02278 25 1PY 1.02277 26 1PZ 1.11570 27 12 H 1S 0.86255 28 13 H 1S 0.85615 29 14 C 1S 1.11900 30 1PX 1.02292 31 1PY 1.02274 32 1PZ 1.11575 33 15 H 1S 0.85614 34 16 H 1S 0.86256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268480 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850786 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865339 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153852 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862502 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153958 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862493 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268397 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865343 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850802 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280256 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856151 0.000000 0.000000 0.000000 14 C 0.000000 4.280400 0.000000 0.000000 15 H 0.000000 0.000000 0.856136 0.000000 16 H 0.000000 0.000000 0.000000 0.862559 Mulliken charges: 1 1 C -0.268480 2 H 0.149214 3 H 0.134661 4 C -0.153852 5 H 0.137498 6 C -0.153958 7 H 0.137507 8 C -0.268397 9 H 0.134657 10 H 0.149198 11 C -0.280256 12 H 0.137454 13 H 0.143849 14 C -0.280400 15 H 0.143864 16 H 0.137441 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015396 4 C -0.016354 6 C -0.016451 8 C 0.015458 11 C 0.001046 14 C 0.000905 APT charges: 1 1 C -0.219843 2 H 0.122230 3 H 0.154939 4 C -0.194247 5 H 0.154281 6 C -0.194494 7 H 0.154264 8 C -0.219632 9 H 0.154910 10 H 0.122230 11 C -0.303614 12 H 0.150701 13 H 0.135654 14 C -0.303893 15 H 0.135751 16 H 0.150688 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057327 4 C -0.039966 6 C -0.040230 8 C 0.057508 11 C -0.017259 14 C -0.017455 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0011 Z= 0.1477 Tot= 0.5519 N-N= 1.440471389617D+02 E-N=-2.461442475393D+02 KE=-2.102707766054D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057661 -1.075207 2 O -0.952670 -0.971435 3 O -0.926220 -0.941263 4 O -0.805962 -0.818323 5 O -0.751844 -0.777570 6 O -0.656492 -0.680201 7 O -0.619263 -0.613090 8 O -0.588255 -0.586489 9 O -0.530476 -0.499584 10 O -0.512345 -0.489807 11 O -0.501747 -0.505154 12 O -0.462291 -0.453828 13 O -0.461047 -0.480582 14 O -0.440218 -0.447709 15 O -0.429248 -0.457708 16 O -0.327550 -0.360861 17 O -0.325329 -0.354728 18 V 0.017323 -0.260069 19 V 0.030666 -0.254564 20 V 0.098262 -0.218327 21 V 0.184947 -0.168041 22 V 0.193659 -0.188137 23 V 0.209699 -0.151713 24 V 0.210097 -0.237057 25 V 0.216293 -0.211595 26 V 0.218229 -0.178885 27 V 0.224917 -0.243711 28 V 0.229013 -0.244548 29 V 0.234957 -0.245857 30 V 0.238252 -0.189014 31 V 0.239729 -0.207081 32 V 0.244454 -0.201749 33 V 0.244616 -0.228603 34 V 0.249276 -0.209639 Total kinetic energy from orbitals=-2.102707766054D+01 Exact polarizability: 62.762 -0.015 67.156 -6.714 -0.012 33.559 Approx polarizability: 52.479 -0.022 60.150 -7.642 -0.011 24.972 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 --- -948.7419 -2.5870 -1.2979 -0.1744 -0.0055 2.0166 Low frequencies --- 4.0854 145.0439 200.5326 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5131549 4.9023576 3.6313278 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 -- -948.7419 145.0439 200.5326 Red. masses -- 6.8314 2.0454 4.7272 Frc consts -- 3.6229 0.0254 0.1120 IR Inten -- 15.7306 0.5777 2.1966 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 0.09 -0.07 0.05 0.05 0.24 -0.14 0.10 2 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 3 1 0.10 -0.06 0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 4 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 5 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 6 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 7 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 8 6 0.33 0.09 0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.11 9 1 0.10 0.06 0.07 0.06 0.04 -0.14 -0.26 -0.14 -0.10 10 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 11 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 12 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 13 1 0.19 -0.05 0.08 0.20 0.21 -0.29 0.17 0.30 -0.09 14 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 0.01 0.21 0.09 15 1 0.19 0.05 0.08 -0.20 0.21 0.30 -0.17 0.30 0.09 16 1 0.19 0.05 0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 4 5 6 A A A Frequencies -- 272.3112 355.0646 406.8684 Red. masses -- 2.6565 2.7485 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6348 1.2559 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.16 -0.02 0.22 0.01 -0.05 0.01 -0.06 2 1 0.12 0.22 0.14 -0.02 0.47 -0.07 -0.28 -0.02 -0.13 3 1 0.03 0.06 0.35 -0.09 0.21 0.26 0.06 0.00 -0.09 4 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 0.03 0.12 5 1 -0.33 -0.04 -0.21 0.19 -0.10 0.10 0.39 -0.01 0.36 6 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 0.03 -0.12 7 1 -0.33 0.04 -0.21 0.19 0.11 0.10 -0.39 -0.01 -0.36 8 6 0.03 -0.07 0.16 -0.02 -0.22 0.01 0.05 0.01 0.06 9 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 -0.06 0.00 0.09 10 1 0.13 -0.22 0.14 -0.02 -0.47 -0.07 0.29 -0.02 0.13 11 6 0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 -0.03 -0.02 12 1 0.03 -0.01 -0.13 -0.09 -0.01 0.01 -0.17 0.03 -0.01 13 1 0.20 0.00 -0.06 -0.09 -0.01 0.01 -0.18 -0.06 -0.01 14 6 0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 -0.03 0.02 15 1 0.20 0.00 -0.06 -0.09 0.01 0.01 0.18 -0.06 0.01 16 1 0.03 0.01 -0.13 -0.09 0.01 0.01 0.17 0.03 0.01 7 8 9 A A A Frequencies -- 467.4408 592.4174 662.0127 Red. masses -- 3.6318 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5581 3.2336 5.9974 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 2 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 3 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 4 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 5 1 -0.25 0.07 -0.22 -0.22 0.04 0.08 -0.03 0.00 -0.01 6 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 7 1 0.25 0.07 0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 8 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 9 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 10 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 11 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 12 1 -0.29 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 13 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.08 -0.08 14 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.07 -0.08 16 1 0.30 -0.06 0.14 0.00 0.00 0.01 0.41 -0.08 0.29 10 11 12 A A A Frequencies -- 712.9532 796.7932 863.1639 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7726 0.0022 9.0544 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 2 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 3 1 -0.32 0.10 -0.31 0.41 -0.11 0.33 0.00 0.00 0.00 4 6 0.05 0.01 0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 5 1 -0.28 0.02 -0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 6 6 0.05 -0.01 0.03 0.07 0.02 0.03 0.01 0.00 0.00 7 1 -0.28 -0.03 -0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 8 6 0.01 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 9 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 -0.01 10 1 0.29 0.16 0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 11 6 -0.03 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 -0.03 12 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 -0.22 0.42 0.16 13 1 0.01 0.02 -0.02 0.03 -0.02 0.03 0.04 -0.42 0.26 14 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 15 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 16 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 -0.22 -0.42 0.16 13 14 15 A A A Frequencies -- 897.9712 924.2099 927.0305 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9070 26.7695 0.8799 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 2 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 3 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 4 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 5 1 0.20 -0.06 0.19 -0.33 0.02 -0.27 0.00 -0.02 0.03 6 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 7 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 -0.02 -0.03 8 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 9 1 0.32 0.02 -0.06 0.45 0.03 0.03 0.01 0.00 -0.02 10 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.05 0.01 -0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 12 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 13 1 -0.23 -0.01 -0.07 -0.09 0.02 -0.03 -0.46 0.02 -0.13 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 15 1 -0.24 0.01 -0.07 -0.10 -0.02 -0.03 0.46 0.02 0.13 16 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.04 -0.45 -0.02 -0.25 16 17 18 A A A Frequencies -- 954.7010 973.5355 1035.6195 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4559 2.0769 0.7643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 2 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.02 0.12 3 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.19 -0.07 0.27 4 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 5 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 0.03 0.07 0.00 6 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 7 1 -0.10 -0.11 -0.17 -0.48 -0.04 -0.42 -0.03 0.07 0.00 8 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 9 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.19 -0.08 -0.27 10 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 11 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 0.05 -0.16 13 1 -0.21 0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 14 6 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.20 -0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 0.10 16 1 -0.21 -0.02 -0.11 0.00 -0.02 0.01 0.28 0.05 0.16 19 20 21 A A A Frequencies -- 1047.8463 1092.2948 1092.6799 Red. masses -- 1.4825 1.2138 1.3309 Frc consts -- 0.9591 0.8533 0.9362 IR Inten -- 10.1477 110.9482 2.5028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.04 -0.05 0.02 -0.05 0.07 -0.03 0.04 2 1 0.15 0.31 -0.10 0.31 -0.04 0.10 -0.35 0.14 -0.16 3 1 -0.39 -0.05 0.28 0.23 -0.04 0.14 -0.34 0.03 -0.11 4 6 -0.01 0.06 0.07 0.00 0.02 0.02 -0.01 0.02 -0.01 5 1 -0.04 0.20 -0.06 0.00 0.06 -0.01 0.00 0.07 -0.04 6 6 0.01 0.06 -0.07 0.00 -0.01 0.03 0.01 0.02 0.00 7 1 0.04 0.20 0.06 0.00 -0.05 0.00 0.00 0.08 0.04 8 6 0.01 -0.10 0.04 -0.06 -0.02 -0.05 -0.06 -0.03 -0.03 9 1 0.39 -0.05 -0.28 0.27 0.04 0.16 0.30 0.03 0.08 10 1 -0.15 0.31 0.10 0.35 0.06 0.12 0.30 0.13 0.14 11 6 -0.03 0.00 -0.01 -0.04 0.01 -0.02 0.09 -0.01 0.02 12 1 0.13 -0.01 0.08 0.29 -0.07 0.15 -0.29 0.10 -0.14 13 1 0.20 -0.04 0.05 0.34 -0.08 0.10 -0.37 0.02 -0.08 14 6 0.03 0.00 0.01 -0.05 -0.01 -0.02 -0.08 -0.01 -0.02 15 1 -0.20 -0.04 -0.05 0.39 0.09 0.11 0.32 0.01 0.06 16 1 -0.13 -0.02 -0.08 0.32 0.08 0.17 0.24 0.09 0.12 22 23 24 A A A Frequencies -- 1132.4191 1176.4515 1247.8554 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3247 3.2348 0.8772 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 2 1 -0.07 0.04 -0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 3 1 -0.03 0.00 -0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 4 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 5 1 -0.01 0.01 -0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 6 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 7 1 0.01 0.01 0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 8 6 -0.01 0.00 0.00 0.03 -0.04 -0.02 0.05 0.00 -0.05 9 1 0.03 0.00 0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 10 1 0.07 0.04 0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.14 -0.46 -0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 13 1 -0.03 0.44 -0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 14 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.03 0.44 0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 16 1 -0.14 -0.46 0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 25 26 27 A A A Frequencies -- 1298.0836 1306.1353 1324.1634 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1900 0.3238 23.8839 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 2 1 0.19 0.42 -0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 3 1 0.16 0.02 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 4 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 6 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 -0.19 0.29 0.16 0.00 0.01 0.01 0.00 0.01 0.00 8 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 9 1 0.16 -0.01 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 10 1 0.19 -0.42 -0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 11 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 13 1 -0.02 -0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 16 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 28 29 30 A A A Frequencies -- 1328.2357 1388.7168 1443.9968 Red. masses -- 1.1035 2.1698 3.9008 Frc consts -- 1.1471 2.4655 4.7922 IR Inten -- 9.6754 15.5370 1.3758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 -0.03 0.08 -0.06 2 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 0.25 -0.08 0.09 3 1 0.26 0.00 -0.42 -0.25 0.06 0.41 0.24 0.02 -0.05 4 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 -0.05 -0.21 0.04 5 1 0.05 0.17 -0.05 -0.15 -0.18 0.18 0.09 0.03 0.01 6 6 0.02 -0.03 -0.03 -0.07 -0.12 0.07 -0.05 0.21 0.04 7 1 -0.06 0.17 0.05 -0.15 0.18 0.18 0.09 -0.03 0.01 8 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 -0.03 -0.08 -0.06 9 1 -0.26 -0.01 0.42 -0.25 -0.06 0.41 0.24 -0.02 -0.05 10 1 -0.15 0.44 0.09 -0.01 0.32 0.01 0.25 0.08 0.09 11 6 0.00 0.00 0.00 0.02 0.04 0.01 0.07 0.26 0.03 12 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 -0.14 -0.04 -0.31 13 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 -0.30 -0.06 0.12 14 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.07 -0.26 0.03 15 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 -0.30 0.05 0.12 16 1 0.00 0.00 0.01 -0.05 0.02 -0.08 -0.14 0.04 -0.31 31 32 33 A A A Frequencies -- 1605.9301 1609.7527 2704.6704 Red. masses -- 8.9515 7.0485 1.0872 Frc consts -- 13.6019 10.7614 4.6858 IR Inten -- 1.6006 0.1671 0.7430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.15 0.13 -0.20 -0.18 0.20 0.00 -0.01 -0.01 2 1 -0.11 0.14 0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 3 1 -0.05 -0.09 0.04 0.02 -0.16 -0.09 0.01 0.08 0.00 4 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 5 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 6 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 7 1 -0.01 -0.03 -0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 8 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 9 1 -0.05 0.09 0.04 -0.02 -0.16 0.09 -0.01 0.08 0.00 10 1 -0.11 -0.14 0.01 0.09 0.16 -0.09 0.05 0.05 -0.14 11 6 -0.01 0.39 0.00 -0.01 0.01 -0.01 -0.02 0.00 0.05 12 1 0.11 0.00 -0.18 0.05 -0.03 0.02 0.24 0.27 -0.33 13 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 14 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 0.02 0.00 -0.05 15 1 -0.08 0.00 0.19 0.00 -0.02 -0.02 -0.06 -0.26 0.39 16 1 0.11 0.01 -0.18 -0.06 -0.03 -0.02 -0.24 0.27 0.33 34 35 36 A A A Frequencies -- 2708.7022 2711.7386 2735.7965 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8808 IR Inten -- 26.4503 10.0060 86.9618 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 2 1 -0.18 0.16 0.53 -0.16 0.16 0.48 -0.01 0.01 0.03 3 1 0.05 0.36 0.01 0.05 0.37 0.01 0.01 0.06 0.00 4 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 5 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 0.02 -0.02 -0.02 6 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 1 0.09 0.08 -0.11 -0.11 -0.10 0.14 0.02 0.02 -0.02 8 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 9 1 0.05 -0.35 0.01 -0.05 0.37 -0.01 0.01 -0.06 0.00 10 1 -0.18 -0.16 0.52 0.17 0.16 -0.49 -0.01 -0.01 0.03 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 12 1 0.03 0.03 -0.04 -0.06 -0.07 0.09 -0.24 -0.29 0.34 13 1 0.00 -0.02 -0.02 -0.02 0.07 0.10 -0.06 0.27 0.39 14 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 15 1 0.00 0.02 -0.02 0.01 0.07 -0.10 -0.06 -0.27 0.39 16 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 -0.24 0.29 0.34 37 38 39 A A A Frequencies -- 2752.0749 2758.4363 2762.5903 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8676 90.8013 28.2122 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 2 1 -0.04 0.03 0.11 0.02 -0.04 -0.07 0.10 -0.13 -0.32 3 1 0.02 0.16 0.01 0.03 0.28 0.03 0.06 0.50 0.05 4 6 0.03 -0.03 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 5 1 -0.37 0.32 0.47 -0.16 0.14 0.20 0.02 -0.01 -0.02 6 6 -0.03 -0.03 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 7 1 0.37 0.32 -0.47 -0.16 -0.14 0.20 -0.02 -0.01 0.02 8 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 9 1 -0.02 0.16 -0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 10 1 0.04 0.03 -0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 11 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 12 1 0.01 0.01 -0.02 -0.19 -0.20 0.28 -0.11 -0.12 0.16 13 1 -0.01 0.02 0.04 0.07 -0.21 -0.36 0.04 -0.13 -0.21 14 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 15 1 0.01 0.02 -0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 16 1 -0.01 0.01 0.02 -0.19 0.19 0.28 0.11 -0.12 -0.16 40 41 42 A A A Frequencies -- 2763.7478 2771.6705 2774.1371 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0585 24.7576 140.8840 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.01 -0.03 0.02 -0.01 -0.01 0.01 2 1 -0.07 0.07 0.20 0.09 -0.12 -0.29 0.06 -0.07 -0.19 3 1 -0.01 -0.10 -0.01 0.06 0.51 0.05 0.03 0.26 0.03 4 6 0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.34 0.29 0.42 -0.04 0.03 0.04 0.04 -0.03 -0.05 6 6 0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.33 -0.29 0.42 -0.04 -0.03 0.04 -0.04 -0.03 0.05 8 6 0.01 0.00 -0.02 -0.01 0.03 0.02 0.01 -0.01 -0.01 9 1 -0.01 0.10 -0.01 0.06 -0.51 0.05 -0.03 0.26 -0.03 10 1 -0.07 -0.07 0.20 0.09 0.12 -0.29 -0.06 -0.07 0.19 11 6 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 12 1 0.07 0.07 -0.11 0.12 0.13 -0.18 0.21 0.22 -0.31 13 1 -0.03 0.10 0.17 -0.04 0.12 0.20 -0.07 0.22 0.37 14 6 0.00 0.01 -0.01 -0.01 0.02 0.00 0.01 -0.04 0.00 15 1 -0.03 -0.10 0.16 -0.04 -0.12 0.20 0.07 0.22 -0.37 16 1 0.07 -0.07 -0.11 0.12 -0.13 -0.18 -0.21 0.22 0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24889 466.79413 734.92931 X 0.99964 -0.00080 -0.02685 Y 0.00080 1.00000 -0.00005 Z 0.02685 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39914 3.86625 2.45567 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.6 (Joules/Mol) 81.09360 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.69 288.52 391.79 510.86 585.39 (Kelvin) 672.54 852.36 952.49 1025.78 1146.41 1241.90 1291.98 1329.73 1333.79 1373.60 1400.70 1490.02 1507.62 1571.57 1572.12 1629.30 1692.65 1795.38 1867.65 1879.24 1905.17 1911.03 1998.05 2077.59 2310.57 2316.07 3891.41 3897.21 3901.58 3936.20 3959.62 3968.77 3974.75 3976.41 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129063D-45 -45.889198 -105.663784 Total V=0 0.357067D+14 13.552749 31.206359 Vib (Bot) 0.328813D-58 -58.483051 -134.662202 Vib (Bot) 1 0.139995D+01 0.146113 0.336438 Vib (Bot) 2 0.994126D+00 -0.002559 -0.005891 Vib (Bot) 3 0.708869D+00 -0.149434 -0.344084 Vib (Bot) 4 0.517906D+00 -0.285749 -0.657961 Vib (Bot) 5 0.435855D+00 -0.360658 -0.830445 Vib (Bot) 6 0.361623D+00 -0.441744 -1.017152 Vib (Bot) 7 0.254015D+00 -0.595140 -1.370361 Vib (V=0) 0.909696D+01 0.958896 2.207941 Vib (V=0) 1 0.198656D+01 0.298102 0.686405 Vib (V=0) 2 0.161278D+01 0.207576 0.477961 Vib (V=0) 3 0.136747D+01 0.135916 0.312959 Vib (V=0) 4 0.121988D+01 0.086317 0.198752 Vib (V=0) 5 0.116330D+01 0.065693 0.151263 Vib (V=0) 6 0.111707D+01 0.048079 0.110706 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134294D+06 5.128056 11.807784 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002005 -0.000003672 0.000013865 2 1 -0.000005593 0.000001756 0.000002978 3 1 0.000007272 -0.000003017 -0.000006872 4 6 -0.000000822 -0.000008575 -0.000005659 5 1 0.000002428 -0.000000189 -0.000001843 6 6 -0.000008636 -0.000001722 -0.000003793 7 1 -0.000003464 -0.000000272 0.000002843 8 6 0.000017875 -0.000005984 -0.000004795 9 1 -0.000008534 -0.000004141 0.000008305 10 1 0.000003511 0.000001316 -0.000005931 11 6 0.000025814 0.000018332 -0.000005982 12 1 -0.000002198 0.000000224 0.000002317 13 1 0.000002483 0.000002680 -0.000000244 14 6 -0.000024751 -0.000000914 0.000008255 15 1 -0.000003914 0.000004110 -0.000002312 16 1 0.000000536 0.000000069 -0.000001129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025814 RMS 0.000007851 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018504 RMS 0.000004971 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10197 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10733 Eigenvalues --- 0.11016 0.12590 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40489 0.56162 Eigenvalues --- 0.56704 0.64386 Eigenvectors required to have negative eigenvalues: R4 R11 R14 R6 D39 1 0.59270 0.59261 -0.16021 0.15735 -0.15630 D43 D21 D2 R8 R3 1 0.15608 -0.13973 0.13973 -0.13639 -0.13639 Angle between quadratic step and forces= 69.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056625 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R2 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R3 2.60737 0.00001 0.00000 0.00001 0.00001 2.60738 R4 3.99616 0.00000 0.00000 0.00010 0.00010 3.99626 R5 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R6 2.66660 0.00000 0.00000 0.00000 0.00000 2.66661 R7 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R8 2.60737 0.00000 0.00000 0.00001 0.00001 2.60738 R9 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R11 3.99631 0.00000 0.00000 -0.00005 -0.00005 3.99626 R12 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R13 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R14 2.61113 0.00001 0.00000 0.00001 0.00001 2.61114 R15 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R16 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 1.97857 0.00000 0.00000 0.00005 0.00005 1.97862 A2 2.12523 0.00000 0.00000 -0.00002 -0.00002 2.12521 A3 1.52526 0.00001 0.00000 0.00011 0.00011 1.52537 A4 2.11113 0.00000 0.00000 -0.00001 -0.00001 2.11113 A5 1.78166 -0.00001 0.00000 -0.00032 -0.00032 1.78134 A6 1.74387 0.00000 0.00000 0.00014 0.00014 1.74401 A7 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A8 2.10681 0.00000 0.00000 0.00003 0.00003 2.10684 A9 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06545 A10 2.06542 0.00000 0.00000 0.00003 0.00003 2.06545 A11 2.10689 0.00000 0.00000 -0.00005 -0.00005 2.10684 A12 2.09683 0.00000 0.00000 0.00002 0.00002 2.09686 A13 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A14 2.12520 0.00000 0.00000 0.00000 0.00000 2.12521 A15 1.74414 0.00000 0.00000 -0.00013 -0.00013 1.74401 A16 1.97866 0.00000 0.00000 -0.00004 -0.00004 1.97862 A17 1.78100 0.00001 0.00000 0.00034 0.00034 1.78134 A18 1.52551 -0.00001 0.00000 -0.00014 -0.00014 1.52537 A19 1.56379 0.00001 0.00000 0.00022 0.00022 1.56401 A20 1.57228 0.00001 0.00000 -0.00019 -0.00019 1.57209 A21 1.91806 -0.00002 0.00000 -0.00016 -0.00016 1.91790 A22 1.99324 0.00000 0.00000 0.00001 0.00001 1.99325 A23 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A24 2.10569 0.00000 0.00000 0.00005 0.00005 2.10574 A25 1.91775 0.00002 0.00000 0.00014 0.00014 1.91790 A26 1.57189 -0.00001 0.00000 0.00019 0.00019 1.57209 A27 1.56426 -0.00001 0.00000 -0.00026 -0.00026 1.56401 A28 2.10582 0.00000 0.00000 -0.00008 -0.00008 2.10574 A29 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A30 1.99322 0.00000 0.00000 0.00003 0.00003 1.99325 D1 2.73958 0.00000 0.00000 -0.00005 -0.00005 2.73953 D2 -0.58423 0.00000 0.00000 -0.00002 -0.00002 -0.58425 D3 0.01232 0.00000 0.00000 -0.00013 -0.00013 0.01219 D4 2.97170 0.00000 0.00000 -0.00010 -0.00010 2.97159 D5 -1.91889 0.00001 0.00000 0.00017 0.00017 -1.91871 D6 1.04049 0.00001 0.00000 0.00020 0.00020 1.04069 D7 -0.92942 0.00000 0.00000 0.00088 0.00088 -0.92854 D8 -2.92265 0.00000 0.00000 0.00087 0.00087 -2.92179 D9 1.21615 0.00000 0.00000 0.00093 0.00093 1.21708 D10 1.04877 0.00000 0.00000 0.00094 0.00094 1.04971 D11 -0.94447 0.00000 0.00000 0.00093 0.00093 -0.94354 D12 -3.08885 0.00000 0.00000 0.00099 0.00099 -3.08785 D13 -3.05532 0.00000 0.00000 0.00087 0.00087 -3.05445 D14 1.23463 0.00000 0.00000 0.00086 0.00086 1.23549 D15 -0.90975 0.00000 0.00000 0.00092 0.00092 -0.90882 D16 -2.96210 0.00000 0.00000 -0.00052 -0.00052 -2.96261 D17 0.00050 0.00000 0.00000 -0.00050 -0.00050 0.00000 D18 0.00049 0.00000 0.00000 -0.00049 -0.00049 0.00000 D19 2.96308 0.00000 0.00000 -0.00047 -0.00047 2.96261 D20 -2.97143 0.00000 0.00000 -0.00016 -0.00016 -2.97159 D21 0.58432 0.00000 0.00000 -0.00007 -0.00007 0.58425 D22 -1.04086 0.00001 0.00000 0.00018 0.00018 -1.04069 D23 -0.01205 0.00000 0.00000 -0.00014 -0.00014 -0.01219 D24 -2.73948 0.00000 0.00000 -0.00005 -0.00005 -2.73953 D25 1.91852 0.00001 0.00000 0.00020 0.00020 1.91871 D26 0.90787 0.00000 0.00000 0.00095 0.00095 0.90882 D27 -1.23641 0.00000 0.00000 0.00092 0.00092 -1.23549 D28 3.05355 0.00000 0.00000 0.00089 0.00089 3.05444 D29 3.08682 0.00000 0.00000 0.00104 0.00104 3.08785 D30 0.94253 0.00000 0.00000 0.00101 0.00101 0.94354 D31 -1.05069 0.00000 0.00000 0.00098 0.00098 -1.04971 D32 -1.21806 0.00000 0.00000 0.00098 0.00098 -1.21709 D33 2.92084 0.00000 0.00000 0.00095 0.00095 2.92178 D34 0.92762 0.00000 0.00000 0.00092 0.00092 0.92854 D35 0.00115 0.00000 0.00000 -0.00114 -0.00114 0.00000 D36 1.78931 0.00000 0.00000 -0.00084 -0.00084 1.78847 D37 -1.77950 0.00000 0.00000 -0.00093 -0.00093 -1.78043 D38 1.78141 0.00000 0.00000 -0.00098 -0.00098 1.78043 D39 -2.71361 0.00000 0.00000 -0.00068 -0.00068 -2.71429 D40 0.00076 -0.00001 0.00000 -0.00076 -0.00076 0.00000 D41 -1.78765 0.00000 0.00000 -0.00081 -0.00081 -1.78847 D42 0.00051 0.00000 0.00000 -0.00051 -0.00051 0.00000 D43 2.71489 0.00000 0.00000 -0.00060 -0.00060 2.71429 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001719 0.001800 YES RMS Displacement 0.000566 0.001200 YES Predicted change in Energy=-3.965729D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1147 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0856 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1148 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3636 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7664 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.3909 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.959 -DE/DX = 0.0 ! ! A5 A(3,1,11) 102.0818 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.9163 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1416 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7115 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3425 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3401 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7159 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1397 -DE/DX = 0.0 ! ! A13 A(6,8,9) 120.958 -DE/DX = 0.0 ! ! A14 A(6,8,10) 121.7652 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9318 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3689 -DE/DX = 0.0 ! ! A17 A(9,8,14) 102.0437 -DE/DX = 0.0 ! ! A18 A(10,8,14) 87.4051 -DE/DX = 0.0 ! ! A19 A(1,11,12) 89.5985 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.085 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.8966 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.204 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9016 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6471 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.8792 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.0628 -DE/DX = 0.0 ! ! A27 A(8,14,16) 89.6258 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6546 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9003 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.203 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 156.9663 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.4738 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.7058 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 170.2656 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) -109.9441 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) 59.6158 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -53.2517 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -167.4557 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 69.6803 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 60.09 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -54.114 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -176.9779 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -175.0567 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 70.7393 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -52.1247 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -169.7157 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0284 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0281 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 169.7722 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -170.2504 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 33.479 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -59.6372 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -0.6903 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -156.9609 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 109.923 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 52.0172 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -70.8413 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 174.9556 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) 176.8615 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 54.003 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) -60.2001 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) -69.7899 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 167.3516 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) 53.1484 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) 0.0656 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 102.52 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -101.9579 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 102.0672 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -155.4784 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0437 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -102.425 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0294 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 01 15:45:05 2017.