Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6976. 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 02-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_1\TS_zero_opt_2.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 -0.376 1.41109 0.50959 H -0.06157 1.04044 1.48026 H -0.25974 2.48123 0.40066 C -1.25844 0.70852 -0.28514 H -1.84319 1.22723 -1.04434 C -1.26212 -0.70257 -0.28493 H -1.84975 -1.21845 -1.04385 C -0.38324 -1.40942 0.50981 H -0.06624 -1.03999 1.48008 H -0.27222 -2.48012 0.40113 C 1.45476 -0.69427 -0.25442 H 1.98078 -1.25224 0.51002 H 1.28931 -1.24559 -1.17216 C 1.45824 0.68749 -0.25363 H 1.29623 1.24067 -1.1709 H 1.9872 1.24174 0.51154 Add virtual bond connecting atoms C11 and C8 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C1 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(1,14) 2.1144 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) 1.3797 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0855 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.1151 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) 113.3666 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7622 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 87.4002 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9548 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 102.0599 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 99.9415 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1394 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7143 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3413 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3415 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.7124 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1415 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.7701 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9641 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 99.9152 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3667 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 87.3707 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 102.072 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 89.589 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 90.0743 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.8826 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2071 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.9096 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6501 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 109.8921 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 90.0658 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 89.6295 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.6474 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.8968 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.206 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 156.9614 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -33.4823 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.716 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 170.2723 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -109.9229 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 59.6334 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) 69.7741 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -167.3711 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -53.165 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) -176.8801 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -54.0252 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 60.1809 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) -52.0297 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 70.8252 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -174.9687 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -169.7535 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.0107 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -0.0133 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 169.7295 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 33.451 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -170.2535 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,11) -59.6145 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -156.9903 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -0.6948 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) 109.9442 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) 175.042 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) -70.7508 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) 52.1084 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) 53.2369 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) 167.4441 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) -69.6966 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) -60.1033 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) 54.1039 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) 176.9632 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) -0.0474 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -102.5107 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 101.988 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) -102.0312 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 155.5054 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0041 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) 102.4216 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0417 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -155.543 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 -0.376002 1.411091 0.509585 2 1 0 -0.061570 1.040439 1.480256 3 1 0 -0.259739 2.481229 0.400658 4 6 0 -1.258439 0.708521 -0.285142 5 1 0 -1.843188 1.227225 -1.044342 6 6 0 -1.262119 -0.702571 -0.284934 7 1 0 -1.849745 -1.218449 -1.043850 8 6 0 -0.383242 -1.409420 0.509808 9 1 0 -0.066243 -1.039989 1.480082 10 1 0 -0.272219 -2.480115 0.401125 11 6 0 1.454761 -0.694267 -0.254424 12 1 0 1.980779 -1.252237 0.510024 13 1 0 1.289307 -1.245593 -1.172156 14 6 0 1.458240 0.687494 -0.253633 15 1 0 1.296226 1.240666 -1.170903 16 1 0 1.987200 1.241741 0.511539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085566 0.000000 3 H 1.081932 1.811264 0.000000 4 C 1.379815 2.158540 2.147142 0.000000 5 H 2.145025 3.095585 2.483518 1.089665 0.000000 6 C 2.425702 2.755957 3.407548 1.411097 2.153707 7 H 3.391100 3.830308 4.278123 2.153716 2.445683 8 C 2.820520 2.654628 3.894139 2.425611 3.390976 9 H 2.654356 2.080433 3.688031 2.755836 3.830210 10 H 3.894100 3.688251 4.961360 3.407491 4.278047 11 C 2.892738 2.884021 3.667754 3.054540 3.897765 12 H 3.556365 3.220078 4.355531 3.869030 4.815237 13 H 3.558016 3.753145 4.331569 3.331121 3.992955 14 C 2.114365 2.332544 2.568469 2.716943 3.437435 15 H 2.376853 2.985355 2.535710 2.755733 3.141993 16 H 2.369263 2.275169 2.568533 3.384257 4.134350 6 7 8 9 10 6 C 0.000000 7 H 1.089673 0.000000 8 C 1.379737 2.144983 0.000000 9 H 2.158530 3.095636 1.085541 0.000000 10 H 2.147147 2.483615 1.081908 1.811225 0.000000 11 C 2.717064 3.437691 2.115124 2.332700 2.569330 12 H 3.383856 4.133834 2.369241 2.275162 2.568179 13 H 2.755324 3.141790 2.377659 2.985658 2.537247 14 C 3.055096 3.898695 2.893259 2.883403 3.668371 15 H 3.332603 3.995062 3.559264 3.753056 4.333071 16 H 3.869469 4.816006 3.556354 3.218850 4.355385 11 12 13 14 15 11 C 0.000000 12 H 1.082777 0.000000 13 H 1.083313 1.818765 0.000000 14 C 1.381766 2.149134 2.146869 0.000000 15 H 2.146866 3.083617 2.486269 1.083343 0.000000 16 H 2.149027 2.493987 3.083620 1.082810 1.818807 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 -0.376003 1.411091 0.509585 2 1 0 -0.061571 1.040439 1.480256 3 1 0 -0.259740 2.481229 0.400658 4 6 0 -1.258439 0.708520 -0.285142 5 1 0 -1.843189 1.227224 -1.044342 6 6 0 -1.262119 -0.702572 -0.284934 7 1 0 -1.849744 -1.218450 -1.043850 8 6 0 -0.383241 -1.409420 0.509808 9 1 0 -0.066242 -1.039989 1.480082 10 1 0 -0.272218 -2.480115 0.401125 11 6 0 1.454761 -0.694266 -0.254424 12 1 0 1.980780 -1.252236 0.510024 13 1 0 1.289308 -1.245592 -1.172156 14 6 0 1.458240 0.687495 -0.253633 15 1 0 1.296225 1.240667 -1.170903 16 1 0 1.987199 1.241742 0.511539 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992182 3.8660726 2.4555807 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.710542430530 2.666574922037 0.962976378994 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 -0.116351657827 1.966144495245 2.797278734128 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 -0.490838371280 4.688842793557 0.757134180517 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 -2.378105921833 1.338909067959 -0.538840001416 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 -3.483121955486 2.319116932600 -1.973520081503 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 -2.385058571050 -1.327668364371 -0.538446938381 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 -3.495510215528 -2.302537144888 -1.972590336246 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 -0.724220963657 -2.663418430671 0.963397787921 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 -0.125180073211 -1.965294669051 2.796949921781 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 -0.514416728459 -4.686738631123 0.758016682621 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 2.749100555784 -1.311973107803 -0.480791394066 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 3.743131126861 -2.366383022997 0.963805968766 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 2.436438411038 -2.353828438657 -2.215053537452 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 2.755673402120 1.299176767103 -0.479296620695 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 2.449510707563 2.344520174330 -2.212685710607 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 3.755262331332 2.346552385465 0.966668903857 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 144.0467680740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860211964 A.U. after 16 cycles NFock= 15 Conv=0.23D-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=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-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 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.34938 -0.08886 0.47068 0.36861 -0.04149 2 1PX -0.04170 0.11792 -0.05610 0.05872 0.16486 3 1PY -0.09835 0.03953 0.01125 0.08480 0.02267 4 1PZ -0.05783 0.03541 -0.05758 0.12103 0.05064 5 2 H 1S 0.16154 -0.00758 0.17527 0.23627 0.03386 6 3 H 1S 0.12147 -0.01608 0.22684 0.21648 0.00728 7 4 C 1S 0.42076 -0.30378 0.28807 -0.26969 -0.18310 8 1PX 0.08901 0.01611 0.08362 0.15040 0.01560 9 1PY -0.06874 0.06958 0.20440 0.20352 -0.12127 10 1PZ 0.05900 -0.01156 0.06468 0.17734 -0.00879 11 5 H 1S 0.13872 -0.12352 0.13529 -0.18309 -0.11902 12 6 C 1S 0.42077 -0.30430 -0.28759 -0.26952 0.18332 13 1PX 0.08937 0.01558 -0.08262 0.14939 -0.01644 14 1PY 0.06829 -0.06931 0.20491 -0.20436 -0.12104 15 1PZ 0.05897 -0.01166 -0.06470 0.17741 0.00862 16 7 H 1S 0.13872 -0.12375 -0.13508 -0.18301 0.11922 17 8 C 1S 0.34934 -0.08975 -0.47048 0.36875 0.04119 18 1PX -0.04123 0.11776 0.05595 0.05825 -0.16472 19 1PY 0.09857 -0.04012 0.01100 -0.08507 0.02348 20 1PZ -0.05785 0.03554 0.05754 0.12100 -0.05074 21 9 H 1S 0.16154 -0.00788 -0.17522 0.23630 -0.03411 22 10 H 1S 0.12143 -0.01649 -0.22677 0.21655 -0.00742 23 11 C 1S 0.27702 0.50606 -0.11983 -0.12823 -0.40896 24 1PX -0.04576 0.04522 0.03295 -0.05757 -0.03617 25 1PY 0.06298 0.14398 0.08494 -0.08291 0.27855 26 1PZ 0.01260 -0.00502 -0.01091 0.06217 0.00331 27 12 H 1S 0.11320 0.21060 -0.07956 -0.01915 -0.28972 28 13 H 1S 0.11892 0.19654 -0.08224 -0.05956 -0.27193 29 14 C 1S 0.27707 0.50628 0.11888 -0.12785 0.40903 30 1PX -0.04610 0.04446 -0.03269 -0.05720 0.03771 31 1PY -0.06273 -0.14404 0.08540 0.08340 0.27831 32 1PZ 0.01252 -0.00517 0.01095 0.06223 -0.00306 33 15 H 1S 0.11893 0.19671 0.08192 -0.05929 0.27196 34 16 H 1S 0.11322 0.21076 0.07911 -0.01894 0.28969 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 -0.23983 0.06008 -0.00917 -0.00426 0.02888 2 1PX -0.15013 -0.01463 0.08329 0.24107 0.00974 3 1PY -0.11883 0.34624 0.09851 0.04766 0.04826 4 1PZ -0.25301 -0.15544 0.15891 0.30672 0.14805 5 2 H 1S -0.24392 -0.14809 0.10471 0.23676 0.10561 6 3 H 1S -0.18742 0.26313 0.05770 0.03529 0.03336 7 4 C 1S 0.28063 0.00138 0.02506 -0.01992 -0.01971 8 1PX -0.07003 -0.12945 -0.20775 -0.18721 -0.13987 9 1PY 0.16675 0.29755 -0.03747 -0.28566 0.05557 10 1PZ -0.11747 -0.23169 -0.13227 -0.16012 -0.07051 11 5 H 1S 0.25963 0.24393 0.13829 0.04721 0.10196 12 6 C 1S -0.28056 0.00135 0.02505 -0.01988 -0.01984 13 1PX 0.07089 -0.13100 -0.20757 -0.18571 -0.14071 14 1PY 0.16651 -0.29692 0.03851 0.28657 -0.05492 15 1PZ 0.11733 -0.23157 -0.13238 -0.16013 -0.07118 16 7 H 1S -0.25959 0.24389 0.13835 0.04721 0.10249 17 8 C 1S 0.23979 0.06014 -0.00928 -0.00420 0.02868 18 1PX 0.14970 -0.01641 0.08296 0.24089 0.00984 19 1PY -0.11951 -0.34621 -0.09898 -0.04865 -0.04982 20 1PZ 0.25300 -0.15528 0.15869 0.30679 0.14771 21 9 H 1S 0.24392 -0.14804 0.10454 0.23690 0.10501 22 10 H 1S 0.18742 0.26314 0.05775 0.03523 0.03444 23 11 C 1S -0.14381 0.01039 -0.00303 -0.02075 0.02206 24 1PX -0.03152 0.00536 0.20012 -0.11040 -0.11427 25 1PY 0.09382 -0.09566 -0.04544 -0.19044 0.56168 26 1PZ 0.04982 -0.13630 0.42611 -0.22211 -0.02971 27 12 H 1S -0.07765 -0.02111 0.28216 -0.07453 -0.25529 28 13 H 1S -0.12481 0.11912 -0.24207 0.19876 -0.16996 29 14 C 1S 0.14382 0.01031 -0.00307 -0.02077 0.02208 30 1PX 0.03216 0.00582 0.20028 -0.10939 -0.11716 31 1PY 0.09352 0.09574 0.04391 0.19126 -0.56107 32 1PZ -0.04962 -0.13631 0.42622 -0.22187 -0.03010 33 15 H 1S 0.12469 0.11916 -0.24209 0.19872 -0.17015 34 16 H 1S 0.07768 -0.02127 0.28216 -0.07456 -0.25513 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 1 1 C 1S -0.05070 0.00715 0.05267 0.00570 -0.01051 2 1PX 0.08872 0.31289 -0.11429 -0.07324 0.10604 3 1PY 0.48453 0.04543 0.01166 0.33008 -0.05752 4 1PZ -0.11745 -0.22683 -0.29435 -0.03704 0.23683 5 2 H 1S -0.18653 -0.09161 -0.20036 -0.15822 0.18473 6 3 H 1S 0.34740 0.08494 0.05373 0.26966 -0.06287 7 4 C 1S -0.06371 -0.02322 -0.06551 0.04700 0.02025 8 1PX -0.14299 0.28466 0.25057 -0.04357 -0.14711 9 1PY 0.00451 -0.18554 -0.02590 -0.38699 -0.00472 10 1PZ -0.20146 -0.27583 0.20727 0.19824 -0.13786 11 5 H 1S 0.12712 -0.05490 -0.27261 -0.22224 0.16215 12 6 C 1S 0.06363 -0.02297 0.06564 0.04691 -0.02034 13 1PX 0.14261 0.28470 -0.25175 -0.04100 0.14727 14 1PY 0.00360 0.18387 -0.02491 0.38727 -0.00605 15 1PZ 0.20119 -0.27663 -0.20607 0.19850 0.13732 16 7 H 1S -0.12678 -0.05395 0.27259 -0.22275 -0.16174 17 8 C 1S 0.05079 0.00687 -0.05270 0.00578 0.01050 18 1PX -0.08619 0.31285 0.11341 -0.07509 -0.10609 19 1PY 0.48486 -0.04713 0.01114 -0.32976 -0.05635 20 1PZ 0.11778 -0.22586 0.29498 -0.03770 -0.23670 21 9 H 1S 0.18684 -0.09088 0.20052 -0.15879 -0.18435 22 10 H 1S -0.34729 0.08481 -0.05384 0.26976 0.06230 23 11 C 1S 0.02237 -0.01007 -0.00109 0.00362 0.00035 24 1PX 0.00011 -0.30288 0.11980 0.16869 0.15843 25 1PY -0.00261 0.03484 0.00137 0.10822 -0.00160 26 1PZ 0.04556 0.18999 0.26957 -0.04893 0.37573 27 12 H 1S 0.03460 -0.02465 0.20552 -0.00866 0.28232 28 13 H 1S -0.02485 -0.09194 -0.19973 -0.03153 -0.27940 29 14 C 1S -0.02232 -0.01002 0.00111 0.00355 -0.00034 30 1PX -0.00043 -0.30360 -0.11854 0.16800 -0.15866 31 1PY -0.00444 -0.03349 0.00231 -0.10904 -0.00035 32 1PZ -0.04540 0.18916 -0.27018 -0.04954 -0.37573 33 15 H 1S 0.02413 -0.09145 0.19994 -0.03113 0.27939 34 16 H 1S -0.03534 -0.02533 -0.20541 -0.00902 -0.28243 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S -0.05657 0.04577 0.08127 0.01846 0.04934 2 1PX -0.46662 0.04539 0.47945 -0.02873 0.34791 3 1PY 0.16031 -0.04186 -0.14587 -0.00680 -0.09916 4 1PZ 0.26521 0.03669 -0.28359 0.02064 -0.17997 5 2 H 1S -0.00442 0.09720 -0.01225 0.07274 -0.01732 6 3 H 1S 0.04109 -0.00959 -0.00712 0.00187 0.02127 7 4 C 1S -0.00062 -0.00639 0.00429 -0.01678 0.05368 8 1PX -0.19888 0.34627 -0.22976 0.34289 -0.30375 9 1PY 0.03538 -0.02357 0.04801 -0.01009 0.00375 10 1PZ 0.24746 -0.30215 0.20982 -0.29183 0.29856 11 5 H 1S -0.05355 0.00780 0.03352 0.01111 -0.00101 12 6 C 1S 0.00032 -0.00637 0.00422 0.01678 -0.05368 13 1PX 0.21421 0.33705 -0.22806 -0.34428 0.30363 14 1PY 0.03512 0.02013 -0.04669 -0.00849 0.00206 15 1PZ -0.26069 -0.29097 0.20830 0.29318 -0.29855 16 7 H 1S 0.05385 0.00551 0.03355 -0.01086 0.00103 17 8 C 1S 0.05844 0.04316 0.08129 -0.01797 -0.04915 18 1PX 0.46908 0.02507 0.48009 0.03175 -0.34799 19 1PY 0.15966 0.03469 0.14346 -0.00606 -0.09722 20 1PZ -0.26367 0.04833 -0.28384 -0.02245 0.17995 21 9 H 1S 0.00879 0.09687 -0.01177 -0.07275 0.01730 22 10 H 1S -0.04150 -0.00785 -0.00707 -0.00184 -0.02128 23 11 C 1S -0.02722 -0.07448 -0.04555 0.06990 0.05840 24 1PX -0.20735 0.48229 0.21583 -0.48673 -0.34844 25 1PY 0.02541 0.09832 0.04185 -0.06898 -0.05544 26 1PZ 0.10486 -0.18823 -0.09156 0.19680 0.14647 27 12 H 1S -0.05240 -0.00899 -0.04843 -0.04319 0.00075 28 13 H 1S -0.07611 -0.02181 -0.04258 -0.03135 -0.00194 29 14 C 1S 0.02391 -0.07570 -0.04515 -0.07030 -0.05854 30 1PX 0.22838 0.47215 0.21235 0.48763 0.34848 31 1PY 0.01995 -0.10158 -0.04243 -0.07157 -0.05715 32 1PZ -0.11302 -0.18331 -0.09013 -0.19726 -0.14648 33 15 H 1S 0.07521 -0.02519 -0.04291 0.03119 0.00193 34 16 H 1S 0.05190 -0.01119 -0.04866 0.04290 -0.00084 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S -0.03960 -0.14407 0.02942 -0.01831 0.14571 2 1PX 0.13068 0.22047 -0.00115 0.00924 -0.11069 3 1PY 0.22567 0.08870 0.00166 0.03999 -0.40384 4 1PZ 0.02712 0.31199 0.00568 -0.01835 0.07959 5 2 H 1S 0.07513 -0.20594 -0.01989 0.03849 -0.28592 6 3 H 1S -0.24694 0.04569 -0.02645 -0.02855 0.29805 7 4 C 1S -0.14335 0.07235 0.00607 0.02409 -0.24255 8 1PX 0.05876 0.29687 0.00649 0.00121 -0.07303 9 1PY 0.56912 0.06133 -0.03716 0.01681 -0.15046 10 1PZ 0.04737 0.29523 -0.00641 0.00448 -0.06993 11 5 H 1S -0.11069 0.31073 0.01460 -0.02062 0.16618 12 6 C 1S 0.14345 0.07195 -0.00641 0.02408 -0.24145 13 1PX -0.05557 0.29652 -0.00677 0.00114 -0.07156 14 1PY 0.56934 -0.06322 -0.03686 -0.01765 0.15096 15 1PZ -0.04734 0.29514 0.00625 0.00467 -0.06945 16 7 H 1S 0.11087 0.31076 -0.01442 -0.02092 0.16606 17 8 C 1S 0.03953 -0.14398 -0.02898 -0.01901 0.14509 18 1PX -0.12936 0.22005 0.00097 0.00913 -0.10796 19 1PY 0.22617 -0.08983 0.00220 -0.03994 0.40413 20 1PZ -0.02691 0.31174 -0.00540 -0.01824 0.08024 21 9 H 1S -0.07528 -0.20579 0.01925 0.03874 -0.28625 22 10 H 1S 0.24688 0.04544 0.02670 -0.02790 0.29833 23 11 C 1S 0.01090 0.00311 0.20551 -0.02293 0.01626 24 1PX -0.00017 -0.01144 -0.06477 -0.17284 -0.00059 25 1PY 0.02358 -0.00174 0.62734 0.02821 -0.01601 26 1PZ 0.00050 -0.00454 0.03037 -0.39886 -0.04768 27 12 H 1S 0.00906 0.00542 0.16124 0.41398 0.02801 28 13 H 1S 0.00326 -0.00746 0.17020 -0.36394 -0.06328 29 14 C 1S -0.01086 0.00309 -0.20482 -0.02693 0.01619 30 1PX 0.00029 -0.01141 0.07148 -0.17148 -0.00038 31 1PY 0.02359 0.00199 0.62757 -0.01441 0.01642 32 1PZ -0.00048 -0.00452 -0.02170 -0.39971 -0.04769 33 15 H 1S -0.00331 -0.00749 -0.16310 -0.36747 -0.06341 34 16 H 1S -0.00909 0.00531 -0.16964 0.41082 0.02788 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.21319 -0.16703 0.39970 0.00806 0.18647 2 1PX -0.23188 -0.01917 0.04618 -0.01076 0.05163 3 1PY -0.03763 0.11571 0.14288 0.01532 0.36957 4 1PZ -0.34141 -0.15145 0.14477 0.01112 -0.00805 5 2 H 1S 0.20169 0.31442 -0.32108 0.00325 -0.02442 6 3 H 1S -0.14895 -0.00118 -0.38469 0.00010 -0.43410 7 4 C 1S -0.35198 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27 12 H 1S 0.00300 -0.07167 -0.07824 0.40761 -0.02320 28 13 H 1S 0.00459 -0.03592 -0.10338 0.25290 0.01895 29 14 C 1S 0.00709 -0.08908 0.09944 0.47087 0.02673 30 1PX 0.01922 -0.03846 0.02270 0.13196 -0.00506 31 1PY -0.00772 0.02387 0.06772 -0.03135 -0.04028 32 1PZ -0.00259 -0.01448 -0.01965 0.06232 -0.02910 33 15 H 1S -0.00421 0.03605 -0.10369 -0.25312 -0.01875 34 16 H 1S -0.00323 0.07172 -0.07824 -0.40786 0.02324 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S 0.09232 0.00042 0.10190 0.31148 2 1PX -0.12624 0.00537 0.04616 0.02319 3 1PY 0.14322 0.02423 -0.01179 -0.08962 4 1PZ -0.22861 -0.00962 0.05726 0.17356 5 2 H 1S 0.17184 0.01406 -0.12886 -0.38419 6 3 H 1S -0.19886 -0.02539 -0.06134 -0.10410 7 4 C 1S -0.29836 0.01283 0.01757 0.06279 8 1PX 0.06744 0.00968 -0.03878 -0.19777 9 1PY -0.24336 -0.02355 0.01549 0.05256 10 1PZ 0.12826 0.01359 -0.02907 -0.26124 11 5 H 1S 0.39642 0.01025 -0.05181 -0.28373 12 6 C 1S -0.29801 -0.01243 0.01771 -0.06273 13 1PX 0.06871 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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 0.86250 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98527 19 1PY 0.00000 0.00000 0.00000 1.08814 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 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 0.85078 22 10 H 1S 0.00000 0.86533 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02281 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02279 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 1.11571 27 12 H 1S 0.00000 0.86254 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 1.02288 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 1.02272 32 1PZ 0.00000 1.11574 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98510 3 1PY 1.08812 4 1PZ 1.07116 5 2 H 1S 0.85080 6 3 H 1S 0.86535 7 4 C 1S 1.10057 8 1PX 1.00945 9 1PY 0.99323 10 1PZ 1.05074 11 5 H 1S 0.86249 12 6 C 1S 1.10056 13 1PX 1.00966 14 1PY 0.99294 15 1PZ 1.05064 16 7 H 1S 0.86250 17 8 C 1S 1.12397 18 1PX 0.98527 19 1PY 1.08814 20 1PZ 1.07116 21 9 H 1S 0.85078 22 10 H 1S 0.86533 23 11 C 1S 1.11902 24 1PX 1.02281 25 1PY 1.02279 26 1PZ 1.11571 27 12 H 1S 0.86254 28 13 H 1S 0.85615 29 14 C 1S 1.11900 30 1PX 1.02288 31 1PY 1.02272 32 1PZ 1.11574 33 15 H 1S 0.85613 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268367 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850800 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865347 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153993 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862492 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153805 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 0.862502 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268538 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850782 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865330 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280331 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862544 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 0.856145 0.000000 0.000000 0.000000 14 C 0.000000 4.280335 0.000000 0.000000 15 H 0.000000 0.000000 0.856134 0.000000 16 H 0.000000 0.000000 0.000000 0.862554 Mulliken charges: 1 1 C -0.268367 2 H 0.149200 3 H 0.134653 4 C -0.153993 5 H 0.137508 6 C -0.153805 7 H 0.137498 8 C -0.268538 9 H 0.149218 10 H 0.134670 11 C -0.280331 12 H 0.137456 13 H 0.143855 14 C -0.280335 15 H 0.143866 16 H 0.137446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015486 4 C -0.016485 6 C -0.016307 8 C 0.015350 11 C 0.000979 14 C 0.000977 APT charges: 1 1 C -0.268367 2 H 0.149200 3 H 0.134653 4 C -0.153993 5 H 0.137508 6 C -0.153805 7 H 0.137498 8 C -0.268538 9 H 0.149218 10 H 0.134670 11 C -0.280331 12 H 0.137456 13 H 0.143855 14 C -0.280335 15 H 0.143866 16 H 0.137446 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015486 4 C -0.016485 6 C -0.016307 8 C 0.015350 11 C 0.000979 14 C 0.000977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0009 Z= 0.1476 Tot= 0.5518 N-N= 1.440467680740D+02 E-N=-2.461434786049D+02 KE=-2.102705454515D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057661 -1.075206 2 O -0.952671 -0.971433 3 O -0.926214 -0.941258 4 O -0.805966 -0.818325 5 O -0.751849 -0.777571 6 O -0.656492 -0.680200 7 O -0.619264 -0.613090 8 O -0.588262 -0.586493 9 O -0.530479 -0.499583 10 O -0.512344 -0.489805 11 O -0.501747 -0.505151 12 O -0.462277 -0.453810 13 O -0.461051 -0.480593 14 O -0.440230 -0.447717 15 O -0.429251 -0.457703 16 O -0.327550 -0.360856 17 O -0.325334 -0.354732 18 V 0.017317 -0.260070 19 V 0.030664 -0.254563 20 V 0.098259 -0.218326 21 V 0.184946 -0.168038 22 V 0.193655 -0.188132 23 V 0.209694 -0.151713 24 V 0.210098 -0.237054 25 V 0.216291 -0.211603 26 V 0.218225 -0.178896 27 V 0.224917 -0.243699 28 V 0.229012 -0.244548 29 V 0.234952 -0.245861 30 V 0.238251 -0.189013 31 V 0.239727 -0.207084 32 V 0.244455 -0.201750 33 V 0.244615 -0.228599 34 V 0.249277 -0.209644 Total kinetic energy from orbitals=-2.102705454515D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.479 0.018 60.150 7.645 -0.020 24.970 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 -0.000041220 -0.000013466 -0.000009353 2 1 -0.000004203 0.000000265 0.000001436 3 1 0.000001769 -0.000002945 -0.000000003 4 6 0.000027612 0.000038410 0.000018981 5 1 -0.000004070 0.000001894 0.000003373 6 6 0.000012688 -0.000013023 -0.000003457 7 1 -0.000001902 -0.000000833 0.000001635 8 6 0.000003503 0.000001943 -0.000001295 9 1 -0.000011231 -0.000002543 0.000011863 10 1 -0.000001388 -0.000000472 -0.000003692 11 6 -0.000005114 0.000018823 0.000000315 12 1 0.000007923 0.000003914 0.000000604 13 1 0.000002006 -0.000004466 -0.000002133 14 6 0.000011277 -0.000028408 -0.000015321 15 1 0.000004837 -0.000000768 0.000000062 16 1 -0.000002486 0.000001677 -0.000003014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041220 RMS 0.000012062 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040458 RMS 0.000006460 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 --- -0.10194 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04302 0.04757 0.04798 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10733 Eigenvalues --- 0.11016 0.12589 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40490 0.56158 Eigenvalues --- 0.56700 0.64385 Eigenvectors required to have negative eigenvalues: R4 R11 R14 R6 D39 1 0.59276 0.59252 -0.16020 0.15733 0.15629 D43 D2 D20 R3 R8 1 -0.15612 0.13980 -0.13971 -0.13643 -0.13632 RFO step: Lambda0=4.489183608D-09 Lambda=-6.90306237D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042525 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 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 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04454 R3 2.60747 -0.00004 0.00000 -0.00009 -0.00009 2.60738 R4 3.99557 0.00002 0.00000 0.00069 0.00069 3.99626 R5 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R6 2.66659 0.00002 0.00000 0.00002 0.00002 2.66661 R7 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R8 2.60733 0.00000 0.00000 0.00005 0.00005 2.60738 R9 2.05138 0.00001 0.00000 0.00003 0.00003 2.05141 R10 2.04451 0.00000 0.00000 0.00002 0.00002 2.04454 R11 3.99701 0.00000 0.00000 -0.00074 -0.00074 3.99626 R12 2.04615 0.00000 0.00000 0.00004 0.00004 2.04619 R13 2.04717 0.00000 0.00000 0.00003 0.00003 2.04720 R14 2.61116 -0.00002 0.00000 -0.00002 -0.00002 2.61114 R15 2.04722 0.00000 0.00000 -0.00002 -0.00002 2.04720 R16 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 A1 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A2 2.12515 0.00000 0.00000 0.00006 0.00006 2.12521 A3 1.52542 0.00000 0.00000 -0.00005 -0.00005 1.52537 A4 2.11106 0.00000 0.00000 0.00007 0.00007 2.11113 A5 1.78128 0.00000 0.00000 0.00006 0.00006 1.78134 A6 1.74431 -0.00001 0.00000 -0.00030 -0.00030 1.74401 A7 2.09683 0.00000 0.00000 0.00003 0.00003 2.09686 A8 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A9 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A10 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A11 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A12 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A13 2.12529 0.00000 0.00000 -0.00008 -0.00008 2.12521 A14 2.11122 0.00000 0.00000 -0.00009 -0.00009 2.11113 A15 1.74385 -0.00001 0.00000 0.00016 0.00016 1.74401 A16 1.97862 0.00000 0.00000 -0.00001 -0.00001 1.97862 A17 1.52491 0.00002 0.00000 0.00047 0.00047 1.52537 A18 1.78149 0.00000 0.00000 -0.00015 -0.00015 1.78134 A19 1.56362 0.00000 0.00000 0.00038 0.00038 1.56401 A20 1.57209 0.00000 0.00000 -0.00001 -0.00001 1.57209 A21 1.91781 0.00000 0.00000 0.00009 0.00009 1.91790 A22 1.99329 0.00000 0.00000 -0.00004 -0.00004 1.99325 A23 2.11027 0.00000 0.00000 -0.00014 -0.00014 2.11013 A24 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A25 1.91798 0.00000 0.00000 -0.00008 -0.00008 1.91790 A26 1.57194 0.00000 0.00000 0.00014 0.00014 1.57209 A27 1.56433 0.00000 0.00000 -0.00032 -0.00032 1.56401 A28 2.10569 0.00000 0.00000 0.00005 0.00005 2.10574 A29 2.11005 0.00000 0.00000 0.00008 0.00008 2.11013 A30 1.99327 0.00000 0.00000 -0.00002 -0.00002 1.99325 D1 2.73949 0.00000 0.00000 0.00004 0.00004 2.73953 D2 -0.58438 0.00000 0.00000 0.00013 0.00013 -0.58425 D3 0.01250 0.00000 0.00000 -0.00031 -0.00031 0.01219 D4 2.97181 0.00000 0.00000 -0.00022 -0.00022 2.97159 D5 -1.91852 0.00000 0.00000 -0.00020 -0.00020 -1.91871 D6 1.04080 0.00000 0.00000 -0.00011 -0.00011 1.04069 D7 1.21779 0.00000 0.00000 -0.00070 -0.00070 1.21709 D8 -2.92118 0.00000 0.00000 -0.00061 -0.00061 -2.92178 D9 -0.92790 0.00000 0.00000 -0.00063 -0.00063 -0.92854 D10 -3.08714 0.00000 0.00000 -0.00071 -0.00071 -3.08785 D11 -0.94292 0.00000 0.00000 -0.00062 -0.00062 -0.94354 D12 1.05035 0.00000 0.00000 -0.00064 -0.00064 1.04971 D13 -0.90809 -0.00001 0.00000 -0.00073 -0.00073 -0.90882 D14 1.23613 0.00000 0.00000 -0.00064 -0.00064 1.23549 D15 -3.05378 0.00000 0.00000 -0.00067 -0.00067 -3.05444 D16 -2.96276 0.00000 0.00000 0.00014 0.00014 -2.96261 D17 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D18 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D19 2.96234 0.00000 0.00000 0.00027 0.00027 2.96261 D20 0.58383 0.00000 0.00000 0.00042 0.00042 0.58425 D21 -2.97148 0.00000 0.00000 -0.00011 -0.00011 -2.97159 D22 -1.04047 -0.00001 0.00000 -0.00022 -0.00022 -1.04069 D23 -2.74000 0.00001 0.00000 0.00047 0.00047 -2.73953 D24 -0.01213 0.00000 0.00000 -0.00006 -0.00006 -0.01219 D25 1.91889 0.00000 0.00000 -0.00017 -0.00017 1.91871 D26 3.05506 0.00000 0.00000 -0.00061 -0.00061 3.05445 D27 -1.23483 0.00000 0.00000 -0.00066 -0.00066 -1.23549 D28 0.90946 0.00000 0.00000 -0.00064 -0.00064 0.90882 D29 0.92916 0.00000 0.00000 -0.00062 -0.00062 0.92854 D30 2.92245 0.00000 0.00000 -0.00066 -0.00066 2.92179 D31 -1.21644 0.00000 0.00000 -0.00065 -0.00065 -1.21708 D32 -1.04900 0.00000 0.00000 -0.00071 -0.00071 -1.04971 D33 0.94429 0.00000 0.00000 -0.00075 -0.00075 0.94354 D34 3.08859 0.00000 0.00000 -0.00074 -0.00074 3.08785 D35 -0.00083 0.00000 0.00000 0.00083 0.00083 0.00000 D36 -1.78915 0.00000 0.00000 0.00068 0.00068 -1.78847 D37 1.78003 0.00000 0.00000 0.00040 0.00040 1.78043 D38 -1.78078 0.00000 0.00000 0.00035 0.00035 -1.78043 D39 2.71408 -0.00001 0.00000 0.00021 0.00021 2.71429 D40 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D41 1.78759 0.00000 0.00000 0.00087 0.00087 1.78847 D42 -0.00073 0.00000 0.00000 0.00073 0.00073 0.00000 D43 -2.71474 0.00000 0.00000 0.00045 0.00045 -2.71429 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001333 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-3.227072D-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(1,14) 2.1144 -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) 1.3797 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1151 -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) 113.3666 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7622 -DE/DX = 0.0 ! ! A3 A(2,1,14) 87.4002 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9548 -DE/DX = 0.0 ! ! A5 A(3,1,14) 102.0599 -DE/DX = 0.0 ! ! A6 A(4,1,14) 99.9415 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1394 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7143 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3413 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3415 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7124 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1415 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7701 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9641 -DE/DX = 0.0 ! ! A15 A(6,8,11) 99.9152 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3667 -DE/DX = 0.0 ! ! A17 A(9,8,11) 87.3707 -DE/DX = 0.0 ! ! A18 A(10,8,11) 102.072 -DE/DX = 0.0 ! ! A19 A(8,11,12) 89.589 -DE/DX = 0.0 ! ! A20 A(8,11,13) 90.0743 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.8826 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2071 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9096 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6501 -DE/DX = 0.0 ! ! A25 A(1,14,11) 109.8921 -DE/DX = 0.0 ! ! A26 A(1,14,15) 90.0658 -DE/DX = 0.0 ! ! A27 A(1,14,16) 89.6295 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6474 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.8968 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.206 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 156.9614 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.4823 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.716 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 170.2723 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -109.9229 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 59.6334 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 69.7741 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -167.3711 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -53.165 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -176.8801 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -54.0252 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 60.1809 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) -52.0297 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 70.8252 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -174.9687 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -169.7535 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.0107 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0133 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 169.7295 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 33.451 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -170.2535 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) -59.6145 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -156.9903 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -0.6948 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) 109.9442 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) 175.042 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) -70.7508 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) 52.1084 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 53.2369 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) 167.4441 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -69.6966 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -60.1033 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 54.1039 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 176.9632 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) -0.0474 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -102.5107 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 101.988 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) -102.0312 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 155.5054 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0041 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) 102.4216 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0417 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -155.543 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.376002 1.411091 0.509585 2 1 0 -0.061570 1.040439 1.480256 3 1 0 -0.259739 2.481229 0.400658 4 6 0 -1.258439 0.708521 -0.285142 5 1 0 -1.843188 1.227225 -1.044342 6 6 0 -1.262119 -0.702571 -0.284934 7 1 0 -1.849745 -1.218449 -1.043850 8 6 0 -0.383242 -1.409420 0.509808 9 1 0 -0.066243 -1.039989 1.480082 10 1 0 -0.272219 -2.480115 0.401125 11 6 0 1.454761 -0.694267 -0.254424 12 1 0 1.980779 -1.252237 0.510024 13 1 0 1.289307 -1.245593 -1.172156 14 6 0 1.458240 0.687494 -0.253633 15 1 0 1.296226 1.240666 -1.170903 16 1 0 1.987200 1.241741 0.511539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085566 0.000000 3 H 1.081932 1.811264 0.000000 4 C 1.379815 2.158540 2.147142 0.000000 5 H 2.145025 3.095585 2.483518 1.089665 0.000000 6 C 2.425702 2.755957 3.407548 1.411097 2.153707 7 H 3.391100 3.830308 4.278123 2.153716 2.445683 8 C 2.820520 2.654628 3.894139 2.425611 3.390976 9 H 2.654356 2.080433 3.688031 2.755836 3.830210 10 H 3.894100 3.688251 4.961360 3.407491 4.278047 11 C 2.892738 2.884021 3.667754 3.054540 3.897765 12 H 3.556365 3.220078 4.355531 3.869030 4.815237 13 H 3.558016 3.753145 4.331569 3.331121 3.992955 14 C 2.114365 2.332544 2.568469 2.716943 3.437435 15 H 2.376853 2.985355 2.535710 2.755733 3.141993 16 H 2.369263 2.275169 2.568533 3.384257 4.134350 6 7 8 9 10 6 C 0.000000 7 H 1.089673 0.000000 8 C 1.379737 2.144983 0.000000 9 H 2.158530 3.095636 1.085541 0.000000 10 H 2.147147 2.483615 1.081908 1.811225 0.000000 11 C 2.717064 3.437691 2.115124 2.332700 2.569330 12 H 3.383856 4.133834 2.369241 2.275162 2.568179 13 H 2.755324 3.141790 2.377659 2.985658 2.537247 14 C 3.055096 3.898695 2.893259 2.883403 3.668371 15 H 3.332603 3.995062 3.559264 3.753056 4.333071 16 H 3.869469 4.816006 3.556354 3.218850 4.355385 11 12 13 14 15 11 C 0.000000 12 H 1.082777 0.000000 13 H 1.083313 1.818765 0.000000 14 C 1.381766 2.149134 2.146869 0.000000 15 H 2.146866 3.083617 2.486269 1.083343 0.000000 16 H 2.149027 2.493987 3.083620 1.082810 1.818807 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 -0.376003 1.411091 0.509585 2 1 0 -0.061571 1.040439 1.480256 3 1 0 -0.259740 2.481229 0.400658 4 6 0 -1.258439 0.708520 -0.285142 5 1 0 -1.843189 1.227224 -1.044342 6 6 0 -1.262119 -0.702572 -0.284934 7 1 0 -1.849744 -1.218450 -1.043850 8 6 0 -0.383241 -1.409420 0.509808 9 1 0 -0.066242 -1.039989 1.480082 10 1 0 -0.272218 -2.480115 0.401125 11 6 0 1.454761 -0.694266 -0.254424 12 1 0 1.980780 -1.252236 0.510024 13 1 0 1.289308 -1.245592 -1.172156 14 6 0 1.458240 0.687495 -0.253633 15 1 0 1.296225 1.240667 -1.170903 16 1 0 1.987199 1.241742 0.511539 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992182 3.8660726 2.4555807 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RPM6|ZDO|C6H10|CN1314|02-Feb-2017|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.376002,1.411091,0.509 585|H,-0.06157,1.040439,1.480256|H,-0.259739,2.481229,0.400658|C,-1.25 8439,0.708521,-0.285142|H,-1.843188,1.227225,-1.044342|C,-1.262119,-0. 702571,-0.284934|H,-1.849745,-1.218449,-1.04385|C,-0.383242,-1.40942,0 .509808|H,-0.066243,-1.039989,1.480082|H,-0.272219,-2.480115,0.401125| C,1.454761,-0.694267,-0.254424|H,1.980779,-1.252237,0.510024|H,1.28930 7,-1.245593,-1.172156|C,1.45824,0.687494,-0.253633|H,1.296226,1.240666 ,-1.170903|H,1.9872,1.241741,0.511539||Version=EM64W-G09RevD.01|State= 1-A|HF=0.1128602|RMSD=2.305e-009|RMSF=1.206e-005|Dipole=0.2091935,-0.0 003579,0.0580895|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C6H10)]||@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 20:46:05 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: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_1\TS_zero_opt_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.376002,1.411091,0.509585 H,0,-0.06157,1.040439,1.480256 H,0,-0.259739,2.481229,0.400658 C,0,-1.258439,0.708521,-0.285142 H,0,-1.843188,1.227225,-1.044342 C,0,-1.262119,-0.702571,-0.284934 H,0,-1.849745,-1.218449,-1.04385 C,0,-0.383242,-1.40942,0.509808 H,0,-0.066243,-1.039989,1.480082 H,0,-0.272219,-2.480115,0.401125 C,0,1.454761,-0.694267,-0.254424 H,0,1.980779,-1.252237,0.510024 H,0,1.289307,-1.245593,-1.172156 C,0,1.45824,0.687494,-0.253633 H,0,1.296226,1.240666,-1.170903 H,0,1.9872,1.241741,0.511539 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(1,14) 2.1144 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) 1.3797 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0855 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.1151 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) 113.3666 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7622 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 87.4002 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9548 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 102.0599 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 99.9415 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1394 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7143 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3413 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3415 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.7124 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1415 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.7701 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9641 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 99.9152 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3667 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 87.3707 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 102.072 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 89.589 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 90.0743 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.8826 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2071 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.9096 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6501 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 109.8921 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 90.0658 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 89.6295 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.6474 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.8968 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.206 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 156.9614 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -33.4823 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.716 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 170.2723 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -109.9229 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 59.6334 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) 69.7741 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -167.3711 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -53.165 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) -176.8801 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -54.0252 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 60.1809 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) -52.0297 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 70.8252 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -174.9687 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -169.7535 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.0107 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -0.0133 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 169.7295 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 33.451 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -170.2535 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,11) -59.6145 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -156.9903 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -0.6948 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) 109.9442 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) 175.042 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) -70.7508 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) 52.1084 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) 53.2369 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) 167.4441 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) -69.6966 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) -60.1033 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) 54.1039 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) 176.9632 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) -0.0474 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -102.5107 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 101.988 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) -102.0312 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 155.5054 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0041 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) 102.4216 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0417 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -155.543 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 -0.376002 1.411091 0.509585 2 1 0 -0.061570 1.040439 1.480256 3 1 0 -0.259739 2.481229 0.400658 4 6 0 -1.258439 0.708521 -0.285142 5 1 0 -1.843188 1.227225 -1.044342 6 6 0 -1.262119 -0.702571 -0.284934 7 1 0 -1.849745 -1.218449 -1.043850 8 6 0 -0.383242 -1.409420 0.509808 9 1 0 -0.066243 -1.039989 1.480082 10 1 0 -0.272219 -2.480115 0.401125 11 6 0 1.454761 -0.694267 -0.254424 12 1 0 1.980779 -1.252237 0.510024 13 1 0 1.289307 -1.245593 -1.172156 14 6 0 1.458240 0.687494 -0.253633 15 1 0 1.296226 1.240666 -1.170903 16 1 0 1.987200 1.241741 0.511539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085566 0.000000 3 H 1.081932 1.811264 0.000000 4 C 1.379815 2.158540 2.147142 0.000000 5 H 2.145025 3.095585 2.483518 1.089665 0.000000 6 C 2.425702 2.755957 3.407548 1.411097 2.153707 7 H 3.391100 3.830308 4.278123 2.153716 2.445683 8 C 2.820520 2.654628 3.894139 2.425611 3.390976 9 H 2.654356 2.080433 3.688031 2.755836 3.830210 10 H 3.894100 3.688251 4.961360 3.407491 4.278047 11 C 2.892738 2.884021 3.667754 3.054540 3.897765 12 H 3.556365 3.220078 4.355531 3.869030 4.815237 13 H 3.558016 3.753145 4.331569 3.331121 3.992955 14 C 2.114365 2.332544 2.568469 2.716943 3.437435 15 H 2.376853 2.985355 2.535710 2.755733 3.141993 16 H 2.369263 2.275169 2.568533 3.384257 4.134350 6 7 8 9 10 6 C 0.000000 7 H 1.089673 0.000000 8 C 1.379737 2.144983 0.000000 9 H 2.158530 3.095636 1.085541 0.000000 10 H 2.147147 2.483615 1.081908 1.811225 0.000000 11 C 2.717064 3.437691 2.115124 2.332700 2.569330 12 H 3.383856 4.133834 2.369241 2.275162 2.568179 13 H 2.755324 3.141790 2.377659 2.985658 2.537247 14 C 3.055096 3.898695 2.893259 2.883403 3.668371 15 H 3.332603 3.995062 3.559264 3.753056 4.333071 16 H 3.869469 4.816006 3.556354 3.218850 4.355385 11 12 13 14 15 11 C 0.000000 12 H 1.082777 0.000000 13 H 1.083313 1.818765 0.000000 14 C 1.381766 2.149134 2.146869 0.000000 15 H 2.146866 3.083617 2.486269 1.083343 0.000000 16 H 2.149027 2.493987 3.083620 1.082810 1.818807 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 -0.376003 1.411091 0.509585 2 1 0 -0.061571 1.040439 1.480256 3 1 0 -0.259740 2.481229 0.400658 4 6 0 -1.258439 0.708520 -0.285142 5 1 0 -1.843189 1.227224 -1.044342 6 6 0 -1.262119 -0.702572 -0.284934 7 1 0 -1.849744 -1.218450 -1.043850 8 6 0 -0.383241 -1.409420 0.509808 9 1 0 -0.066242 -1.039989 1.480082 10 1 0 -0.272218 -2.480115 0.401125 11 6 0 1.454761 -0.694266 -0.254424 12 1 0 1.980780 -1.252236 0.510024 13 1 0 1.289308 -1.245592 -1.172156 14 6 0 1.458240 0.687495 -0.253633 15 1 0 1.296225 1.240667 -1.170903 16 1 0 1.987199 1.241742 0.511539 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992182 3.8660726 2.4555807 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.710542430530 2.666574922037 0.962976378994 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 -0.116351657827 1.966144495245 2.797278734128 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 -0.490838371280 4.688842793557 0.757134180517 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 -2.378105921833 1.338909067958 -0.538840001416 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 -3.483121955486 2.319116932599 -1.973520081503 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 -2.385058571050 -1.327668364371 -0.538446938381 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 -3.495510215528 -2.302537144888 -1.972590336246 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 -0.724220963657 -2.663418430671 0.963397787921 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 -0.125180073211 -1.965294669051 2.796949921781 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 -0.514416728459 -4.686738631123 0.758016682621 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 2.749100555784 -1.311973107803 -0.480791394066 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 3.743131126862 -2.366383022997 0.963805968766 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 2.436438411038 -2.353828438657 -2.215053537452 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 2.755673402120 1.299176767103 -0.479296620695 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 2.449510707563 2.344520174330 -2.212685710607 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 3.755262331332 2.346552385465 0.966668903857 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 144.0467680740 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: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_1\TS_zero_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860211964 A.U. after 2 cycles NFock= 1 Conv=0.20D-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=3.91D+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=9.42D-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=3.63D-07 Max=2.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=5.68D-08 Max=7.23D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.51D-08 Max=1.63D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=1.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.34938 -0.08886 0.47068 0.36861 -0.04149 2 1PX -0.04170 0.11792 -0.05610 0.05872 0.16486 3 1PY -0.09835 0.03953 0.01125 0.08480 0.02267 4 1PZ -0.05783 0.03541 -0.05758 0.12103 0.05064 5 2 H 1S 0.16154 -0.00758 0.17527 0.23627 0.03386 6 3 H 1S 0.12147 -0.01608 0.22684 0.21648 0.00728 7 4 C 1S 0.42076 -0.30378 0.28807 -0.26969 -0.18310 8 1PX 0.08901 0.01611 0.08362 0.15040 0.01560 9 1PY -0.06874 0.06958 0.20440 0.20352 -0.12127 10 1PZ 0.05900 -0.01156 0.06468 0.17734 -0.00879 11 5 H 1S 0.13872 -0.12352 0.13529 -0.18309 -0.11902 12 6 C 1S 0.42077 -0.30430 -0.28759 -0.26952 0.18332 13 1PX 0.08937 0.01558 -0.08262 0.14939 -0.01644 14 1PY 0.06829 -0.06931 0.20491 -0.20436 -0.12104 15 1PZ 0.05897 -0.01166 -0.06470 0.17741 0.00862 16 7 H 1S 0.13872 -0.12375 -0.13508 -0.18301 0.11922 17 8 C 1S 0.34934 -0.08975 -0.47048 0.36875 0.04119 18 1PX -0.04123 0.11776 0.05595 0.05825 -0.16472 19 1PY 0.09857 -0.04012 0.01100 -0.08507 0.02348 20 1PZ -0.05785 0.03554 0.05754 0.12100 -0.05074 21 9 H 1S 0.16154 -0.00788 -0.17522 0.23630 -0.03411 22 10 H 1S 0.12143 -0.01649 -0.22677 0.21655 -0.00742 23 11 C 1S 0.27702 0.50606 -0.11983 -0.12823 -0.40896 24 1PX -0.04576 0.04522 0.03295 -0.05757 -0.03617 25 1PY 0.06298 0.14398 0.08494 -0.08291 0.27855 26 1PZ 0.01260 -0.00502 -0.01091 0.06217 0.00331 27 12 H 1S 0.11320 0.21060 -0.07956 -0.01915 -0.28972 28 13 H 1S 0.11892 0.19654 -0.08224 -0.05956 -0.27193 29 14 C 1S 0.27707 0.50628 0.11888 -0.12785 0.40903 30 1PX -0.04610 0.04446 -0.03269 -0.05720 0.03771 31 1PY -0.06273 -0.14404 0.08540 0.08340 0.27831 32 1PZ 0.01252 -0.00517 0.01095 0.06223 -0.00306 33 15 H 1S 0.11893 0.19671 0.08192 -0.05929 0.27196 34 16 H 1S 0.11322 0.21076 0.07911 -0.01894 0.28969 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 -0.23983 0.06008 -0.00917 -0.00426 0.02888 2 1PX -0.15013 -0.01463 0.08329 0.24107 0.00974 3 1PY -0.11883 0.34624 0.09851 0.04766 0.04826 4 1PZ -0.25301 -0.15544 0.15891 0.30672 0.14805 5 2 H 1S -0.24392 -0.14809 0.10471 0.23676 0.10561 6 3 H 1S -0.18742 0.26313 0.05770 0.03529 0.03336 7 4 C 1S 0.28063 0.00138 0.02506 -0.01992 -0.01971 8 1PX -0.07003 -0.12945 -0.20775 -0.18721 -0.13987 9 1PY 0.16675 0.29755 -0.03747 -0.28566 0.05557 10 1PZ -0.11747 -0.23169 -0.13227 -0.16012 -0.07051 11 5 H 1S 0.25963 0.24393 0.13829 0.04721 0.10196 12 6 C 1S -0.28056 0.00135 0.02505 -0.01988 -0.01984 13 1PX 0.07089 -0.13100 -0.20757 -0.18571 -0.14071 14 1PY 0.16651 -0.29692 0.03851 0.28657 -0.05492 15 1PZ 0.11733 -0.23157 -0.13238 -0.16013 -0.07118 16 7 H 1S -0.25959 0.24389 0.13835 0.04721 0.10249 17 8 C 1S 0.23979 0.06014 -0.00928 -0.00420 0.02868 18 1PX 0.14970 -0.01641 0.08296 0.24089 0.00984 19 1PY -0.11951 -0.34621 -0.09898 -0.04865 -0.04982 20 1PZ 0.25300 -0.15528 0.15869 0.30679 0.14771 21 9 H 1S 0.24392 -0.14804 0.10454 0.23690 0.10501 22 10 H 1S 0.18742 0.26314 0.05775 0.03523 0.03444 23 11 C 1S -0.14381 0.01039 -0.00303 -0.02075 0.02206 24 1PX -0.03152 0.00536 0.20012 -0.11040 -0.11427 25 1PY 0.09382 -0.09566 -0.04544 -0.19044 0.56168 26 1PZ 0.04982 -0.13630 0.42611 -0.22211 -0.02971 27 12 H 1S -0.07765 -0.02111 0.28216 -0.07453 -0.25529 28 13 H 1S -0.12481 0.11912 -0.24207 0.19876 -0.16996 29 14 C 1S 0.14382 0.01031 -0.00307 -0.02077 0.02208 30 1PX 0.03216 0.00582 0.20028 -0.10939 -0.11716 31 1PY 0.09352 0.09574 0.04391 0.19126 -0.56107 32 1PZ -0.04962 -0.13631 0.42622 -0.22187 -0.03010 33 15 H 1S 0.12469 0.11916 -0.24209 0.19872 -0.17015 34 16 H 1S 0.07768 -0.02127 0.28216 -0.07456 -0.25513 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 1 1 C 1S -0.05070 0.00715 0.05267 0.00570 -0.01051 2 1PX 0.08872 0.31289 -0.11429 -0.07324 0.10604 3 1PY 0.48453 0.04543 0.01166 0.33008 -0.05752 4 1PZ -0.11745 -0.22683 -0.29435 -0.03704 0.23683 5 2 H 1S -0.18653 -0.09161 -0.20036 -0.15822 0.18473 6 3 H 1S 0.34740 0.08494 0.05373 0.26966 -0.06287 7 4 C 1S -0.06371 -0.02322 -0.06551 0.04700 0.02025 8 1PX -0.14299 0.28466 0.25057 -0.04357 -0.14711 9 1PY 0.00451 -0.18554 -0.02590 -0.38699 -0.00472 10 1PZ -0.20146 -0.27583 0.20727 0.19824 -0.13786 11 5 H 1S 0.12712 -0.05490 -0.27261 -0.22224 0.16215 12 6 C 1S 0.06363 -0.02297 0.06564 0.04691 -0.02034 13 1PX 0.14261 0.28470 -0.25175 -0.04100 0.14727 14 1PY 0.00360 0.18387 -0.02491 0.38727 -0.00605 15 1PZ 0.20119 -0.27663 -0.20607 0.19850 0.13732 16 7 H 1S -0.12678 -0.05395 0.27259 -0.22275 -0.16174 17 8 C 1S 0.05079 0.00687 -0.05270 0.00578 0.01050 18 1PX -0.08619 0.31285 0.11341 -0.07509 -0.10609 19 1PY 0.48486 -0.04713 0.01114 -0.32976 -0.05635 20 1PZ 0.11778 -0.22586 0.29498 -0.03770 -0.23670 21 9 H 1S 0.18684 -0.09088 0.20052 -0.15879 -0.18435 22 10 H 1S -0.34729 0.08481 -0.05384 0.26976 0.06230 23 11 C 1S 0.02237 -0.01007 -0.00109 0.00362 0.00035 24 1PX 0.00011 -0.30288 0.11980 0.16869 0.15843 25 1PY -0.00261 0.03484 0.00137 0.10822 -0.00160 26 1PZ 0.04556 0.18999 0.26957 -0.04893 0.37573 27 12 H 1S 0.03460 -0.02465 0.20552 -0.00866 0.28232 28 13 H 1S -0.02485 -0.09194 -0.19973 -0.03153 -0.27940 29 14 C 1S -0.02232 -0.01002 0.00111 0.00355 -0.00034 30 1PX -0.00043 -0.30360 -0.11854 0.16800 -0.15866 31 1PY -0.00444 -0.03349 0.00231 -0.10904 -0.00035 32 1PZ -0.04540 0.18916 -0.27018 -0.04954 -0.37573 33 15 H 1S 0.02413 -0.09145 0.19994 -0.03113 0.27939 34 16 H 1S -0.03534 -0.02533 -0.20541 -0.00902 -0.28243 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S -0.05657 0.04577 0.08127 0.01846 0.04934 2 1PX -0.46662 0.04539 0.47945 -0.02873 0.34791 3 1PY 0.16031 -0.04186 -0.14587 -0.00680 -0.09916 4 1PZ 0.26521 0.03669 -0.28359 0.02064 -0.17997 5 2 H 1S -0.00442 0.09720 -0.01225 0.07274 -0.01732 6 3 H 1S 0.04109 -0.00959 -0.00712 0.00187 0.02127 7 4 C 1S -0.00062 -0.00639 0.00429 -0.01678 0.05368 8 1PX -0.19888 0.34627 -0.22976 0.34289 -0.30375 9 1PY 0.03538 -0.02357 0.04801 -0.01009 0.00375 10 1PZ 0.24746 -0.30215 0.20982 -0.29183 0.29856 11 5 H 1S -0.05355 0.00780 0.03352 0.01111 -0.00101 12 6 C 1S 0.00032 -0.00637 0.00422 0.01678 -0.05368 13 1PX 0.21421 0.33705 -0.22806 -0.34428 0.30363 14 1PY 0.03512 0.02013 -0.04669 -0.00849 0.00206 15 1PZ -0.26069 -0.29097 0.20830 0.29318 -0.29855 16 7 H 1S 0.05385 0.00551 0.03355 -0.01086 0.00103 17 8 C 1S 0.05844 0.04316 0.08129 -0.01797 -0.04915 18 1PX 0.46908 0.02507 0.48009 0.03175 -0.34799 19 1PY 0.15966 0.03469 0.14346 -0.00606 -0.09722 20 1PZ -0.26367 0.04833 -0.28384 -0.02245 0.17995 21 9 H 1S 0.00879 0.09687 -0.01177 -0.07275 0.01730 22 10 H 1S -0.04150 -0.00785 -0.00707 -0.00184 -0.02128 23 11 C 1S -0.02722 -0.07448 -0.04555 0.06990 0.05840 24 1PX -0.20735 0.48229 0.21583 -0.48673 -0.34844 25 1PY 0.02541 0.09832 0.04185 -0.06898 -0.05544 26 1PZ 0.10486 -0.18823 -0.09156 0.19680 0.14647 27 12 H 1S -0.05240 -0.00899 -0.04843 -0.04319 0.00075 28 13 H 1S -0.07611 -0.02181 -0.04258 -0.03135 -0.00194 29 14 C 1S 0.02391 -0.07570 -0.04515 -0.07030 -0.05854 30 1PX 0.22838 0.47215 0.21235 0.48763 0.34848 31 1PY 0.01995 -0.10158 -0.04243 -0.07157 -0.05715 32 1PZ -0.11302 -0.18331 -0.09013 -0.19726 -0.14648 33 15 H 1S 0.07521 -0.02519 -0.04291 0.03119 0.00193 34 16 H 1S 0.05190 -0.01119 -0.04866 0.04290 -0.00084 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S -0.03960 -0.14407 0.02942 -0.01831 0.14571 2 1PX 0.13068 0.22047 -0.00115 0.00924 -0.11069 3 1PY 0.22567 0.08870 0.00166 0.03999 -0.40384 4 1PZ 0.02712 0.31199 0.00568 -0.01835 0.07959 5 2 H 1S 0.07513 -0.20594 -0.01989 0.03849 -0.28592 6 3 H 1S -0.24694 0.04569 -0.02645 -0.02855 0.29805 7 4 C 1S -0.14335 0.07235 0.00607 0.02409 -0.24255 8 1PX 0.05876 0.29687 0.00649 0.00121 -0.07303 9 1PY 0.56912 0.06133 -0.03716 0.01681 -0.15046 10 1PZ 0.04737 0.29523 -0.00641 0.00448 -0.06993 11 5 H 1S -0.11069 0.31073 0.01460 -0.02062 0.16618 12 6 C 1S 0.14345 0.07195 -0.00641 0.02408 -0.24145 13 1PX -0.05557 0.29652 -0.00677 0.00114 -0.07156 14 1PY 0.56934 -0.06322 -0.03686 -0.01765 0.15096 15 1PZ -0.04734 0.29514 0.00625 0.00467 -0.06945 16 7 H 1S 0.11087 0.31076 -0.01442 -0.02092 0.16606 17 8 C 1S 0.03953 -0.14398 -0.02898 -0.01901 0.14509 18 1PX -0.12936 0.22005 0.00097 0.00913 -0.10796 19 1PY 0.22617 -0.08983 0.00220 -0.03994 0.40413 20 1PZ -0.02691 0.31174 -0.00540 -0.01824 0.08024 21 9 H 1S -0.07528 -0.20579 0.01925 0.03874 -0.28625 22 10 H 1S 0.24688 0.04544 0.02670 -0.02790 0.29833 23 11 C 1S 0.01090 0.00311 0.20551 -0.02293 0.01626 24 1PX -0.00017 -0.01144 -0.06477 -0.17284 -0.00059 25 1PY 0.02358 -0.00174 0.62734 0.02821 -0.01601 26 1PZ 0.00050 -0.00454 0.03037 -0.39886 -0.04768 27 12 H 1S 0.00906 0.00542 0.16124 0.41398 0.02801 28 13 H 1S 0.00326 -0.00746 0.17020 -0.36394 -0.06328 29 14 C 1S -0.01086 0.00309 -0.20482 -0.02693 0.01619 30 1PX 0.00029 -0.01141 0.07148 -0.17148 -0.00038 31 1PY 0.02359 0.00199 0.62757 -0.01441 0.01642 32 1PZ -0.00048 -0.00452 -0.02170 -0.39971 -0.04769 33 15 H 1S -0.00331 -0.00749 -0.16310 -0.36747 -0.06341 34 16 H 1S -0.00909 0.00531 -0.16964 0.41082 0.02788 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.21319 -0.16703 0.39970 0.00806 0.18647 2 1PX -0.23188 -0.01917 0.04618 -0.01076 0.05163 3 1PY -0.03763 0.11571 0.14288 0.01532 0.36957 4 1PZ -0.34141 -0.15145 0.14477 0.01112 -0.00805 5 2 H 1S 0.20169 0.31442 -0.32108 0.00325 -0.02442 6 3 H 1S -0.14895 -0.00118 -0.38469 0.00010 -0.43410 7 4 C 1S -0.35198 0.34006 -0.00585 0.07386 0.15114 8 1PX -0.24853 -0.13174 -0.05846 -0.04254 0.07795 9 1PY -0.03038 -0.05511 -0.03323 0.00492 -0.28484 10 1PZ -0.17372 -0.15561 -0.08067 -0.07041 0.10179 11 5 H 1S 0.04821 -0.39957 -0.05212 -0.11435 0.11061 12 6 C 1S 0.35257 -0.34039 -0.00665 -0.07373 -0.15167 13 1PX 0.24877 0.13155 -0.05813 0.04259 -0.07932 14 1PY -0.03197 -0.05554 0.03310 0.00458 -0.28409 15 1PZ 0.17410 0.15576 -0.08034 0.07040 -0.10147 16 7 H 1S -0.04831 0.39999 -0.05144 0.11420 -0.10993 17 8 C 1S -0.21359 0.16661 0.39960 -0.00855 -0.18674 18 1PX 0.23218 0.01965 0.04562 0.01076 -0.05010 19 1PY -0.03985 0.11592 -0.14252 0.01543 0.36996 20 1PZ 0.34129 0.15094 0.14483 -0.01123 0.00752 21 9 H 1S -0.20109 -0.31388 -0.32128 -0.00290 0.02492 22 10 H 1S 0.14811 0.00166 -0.38421 0.00037 0.43440 23 11 C 1S -0.00716 0.08898 0.09901 -0.47066 -0.02687 24 1PX -0.01916 0.03855 0.02229 -0.13197 0.00488 25 1PY -0.00756 0.02372 -0.06814 -0.03074 -0.04024 26 1PZ 0.00292 0.01457 -0.01949 -0.06237 0.02914 27 12 H 1S 0.00300 -0.07167 -0.07824 0.40761 -0.02320 28 13 H 1S 0.00459 -0.03592 -0.10338 0.25290 0.01895 29 14 C 1S 0.00709 -0.08908 0.09944 0.47087 0.02673 30 1PX 0.01922 -0.03846 0.02270 0.13196 -0.00506 31 1PY -0.00772 0.02387 0.06772 -0.03135 -0.04028 32 1PZ -0.00259 -0.01448 -0.01965 0.06232 -0.02910 33 15 H 1S -0.00421 0.03605 -0.10369 -0.25312 -0.01875 34 16 H 1S -0.00323 0.07172 -0.07824 -0.40786 0.02324 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S 0.09232 0.00042 0.10190 0.31148 2 1PX -0.12624 0.00537 0.04616 0.02319 3 1PY 0.14322 0.02423 -0.01179 -0.08962 4 1PZ -0.22861 -0.00962 0.05726 0.17356 5 2 H 1S 0.17184 0.01406 -0.12886 -0.38419 6 3 H 1S -0.19886 -0.02539 -0.06134 -0.10410 7 4 C 1S -0.29836 0.01283 0.01757 0.06279 8 1PX 0.06744 0.00968 -0.03878 -0.19777 9 1PY -0.24336 -0.02355 0.01549 0.05256 10 1PZ 0.12826 0.01359 -0.02907 -0.26124 11 5 H 1S 0.39642 0.01025 -0.05181 -0.28373 12 6 C 1S -0.29801 -0.01243 0.01771 -0.06273 13 1PX 0.06871 -0.01096 -0.03830 0.19817 14 1PY 0.24352 -0.02383 -0.01454 0.05157 15 1PZ 0.12816 -0.01444 -0.02828 0.26127 16 7 H 1S 0.39633 -0.01166 -0.05100 0.28374 17 8 C 1S 0.09251 0.00282 0.10151 -0.31185 18 1PX -0.12706 -0.00390 0.04631 -0.02385 19 1PY -0.14325 0.02449 0.01083 -0.08963 20 1PZ -0.22878 0.01124 0.05670 -0.17365 21 9 H 1S 0.17214 -0.01792 -0.12797 0.38460 22 10 H 1S -0.19952 0.02330 -0.06189 0.10429 23 11 C 1S -0.04530 0.10231 -0.36085 0.06497 24 1PX -0.00370 -0.16485 -0.04911 -0.01040 25 1PY 0.03332 0.00999 0.27304 -0.01632 26 1PZ 0.00753 -0.45048 0.05426 0.00104 27 12 H 1S 0.04101 0.27601 0.32753 -0.05610 28 13 H 1S 0.04586 -0.42087 0.38058 -0.05693 29 14 C 1S -0.04502 -0.11288 -0.35745 -0.06461 30 1PX -0.00387 0.16313 -0.05537 0.01036 31 1PY -0.03322 0.00060 -0.27273 -0.01608 32 1PZ 0.00741 0.45173 0.04072 -0.00112 33 15 H 1S 0.04556 0.43168 0.36780 0.05655 34 16 H 1S 0.04081 -0.26606 0.33518 0.05576 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.03126 0.98510 3 1PY 0.03041 -0.00265 1.08812 4 1PZ 0.03544 0.02426 -0.04799 1.07116 5 2 H 1S 0.55216 0.24588 -0.30703 0.70781 0.85080 6 3 H 1S 0.55286 0.07477 0.80654 -0.10569 -0.00635 7 4 C 1S 0.29851 -0.33467 -0.25529 -0.27033 0.00167 8 1PX 0.36475 0.19474 -0.34486 -0.51700 -0.02996 9 1PY 0.23791 -0.30739 -0.06489 -0.17941 -0.00599 10 1PZ 0.25168 -0.62791 -0.12613 0.07683 0.00069 11 5 H 1S -0.01270 0.01421 0.00699 0.02011 0.07757 12 6 C 1S -0.00276 0.00245 0.01310 -0.00891 -0.01652 13 1PX 0.00707 0.00223 -0.01871 0.01477 0.03877 14 1PY -0.00750 0.02569 0.01551 0.00065 -0.01718 15 1PZ -0.01581 0.02077 0.00108 -0.01487 -0.03440 16 7 H 1S 0.03982 -0.05917 -0.02654 -0.02003 0.00759 17 8 C 1S -0.03375 -0.04128 0.02955 0.01848 0.00452 18 1PX -0.04148 -0.22928 0.07289 0.12799 0.00091 19 1PY -0.02936 -0.07157 0.02695 0.04422 0.01640 20 1PZ 0.01853 0.12795 -0.04494 -0.11512 0.00241 21 9 H 1S 0.00452 0.00081 -0.01641 0.00243 0.04884 22 10 H 1S 0.01342 0.01319 -0.00999 -0.00218 0.00059 23 11 C 1S -0.00427 0.00869 0.00406 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0.31148 16 7 H 1S -0.01274 -0.01954 0.00770 0.01993 -0.01000 17 8 C 1S 0.01343 -0.00277 0.00711 0.00746 -0.01580 18 1PX 0.01325 0.00238 0.00219 -0.02561 0.02080 19 1PY 0.00993 -0.01312 0.01881 0.01554 -0.00120 20 1PZ -0.00218 -0.00891 0.01476 -0.00073 -0.01490 21 9 H 1S 0.00060 -0.01653 0.03885 0.01698 -0.03439 22 10 H 1S 0.00219 0.04892 -0.00327 -0.06704 0.00973 23 11 C 1S 0.00904 -0.00625 -0.03930 0.00589 0.02947 24 1PX 0.00550 0.01328 0.21629 -0.02383 -0.17269 25 1PY 0.01366 0.00009 0.02879 -0.00581 -0.02422 26 1PZ -0.00215 -0.00548 -0.08632 0.01134 0.06746 27 12 H 1S -0.00197 0.00204 0.00863 -0.00214 -0.00718 28 13 H 1S -0.00232 0.00161 0.00248 0.00098 -0.00104 29 14 C 1S -0.00498 -0.00181 -0.02102 0.00435 0.02368 30 1PX 0.00256 0.00222 -0.00771 -0.00045 0.01326 31 1PY 0.00106 -0.00069 -0.02387 0.00605 0.02093 32 1PZ -0.00023 0.00571 -0.00269 0.00785 0.00323 33 15 H 1S 0.00619 0.00072 -0.02829 0.00438 0.02084 34 16 H 1S 0.00680 0.00803 -0.03157 0.00805 0.03352 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S -0.01954 1.10056 13 1PX 0.00762 -0.05286 1.00966 14 1PY -0.01996 -0.02885 0.02688 0.99294 15 1PZ -0.01001 -0.03460 0.00533 0.02304 1.05064 16 7 H 1S -0.01510 0.56720 -0.42658 -0.37904 -0.56401 17 8 C 1S 0.03982 0.29855 0.36347 -0.23977 0.25180 18 1PX -0.05906 -0.33340 0.19795 0.30586 -0.62742 19 1PY 0.02682 0.25692 0.34338 -0.06814 0.12930 20 1PZ -0.01999 -0.27033 -0.51630 0.18206 0.07710 21 9 H 1S 0.00759 0.00167 -0.02990 0.00615 0.00067 22 10 H 1S -0.01274 -0.01343 -0.01602 0.00256 -0.00267 23 11 C 1S 0.00346 -0.00181 -0.02101 -0.00423 0.02367 24 1PX -0.00329 0.00221 -0.00765 0.00052 0.01316 25 1PY -0.00006 0.00067 0.02390 0.00592 -0.02099 26 1PZ 0.00161 0.00572 -0.00274 -0.00784 0.00325 27 12 H 1S 0.00247 0.00800 -0.03164 -0.00785 0.03352 28 13 H 1S 0.00308 0.00072 -0.02818 -0.00420 0.02074 29 14 C 1S 0.00421 -0.00624 -0.03934 -0.00569 0.02949 30 1PX -0.02531 0.01330 0.21601 0.02259 -0.17241 31 1PY 0.00148 -0.00015 -0.02983 -0.00575 0.02502 32 1PZ 0.00860 -0.00548 -0.08623 -0.01085 0.06736 33 15 H 1S 0.00669 0.00161 0.00247 -0.00099 -0.00103 34 16 H 1S 0.00014 0.00203 0.00866 0.00209 -0.00719 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S -0.01270 1.12397 18 1PX 0.01419 0.03111 0.98527 19 1PY -0.00705 -0.03057 0.00321 1.08814 20 1PZ 0.02010 0.03544 0.02450 0.04787 1.07116 21 9 H 1S 0.07759 0.55217 0.24788 0.30605 0.70753 22 10 H 1S -0.01991 0.55288 0.07077 -0.80691 -0.10551 23 11 C 1S 0.00420 0.01368 0.10897 0.04792 -0.06668 24 1PX -0.02529 -0.13445 -0.40019 -0.14803 0.22220 25 1PY -0.00136 -0.01908 -0.08481 -0.01675 0.04939 26 1PZ 0.00860 0.04801 0.17394 0.05754 -0.09438 27 12 H 1S 0.00015 -0.00043 0.02492 0.00033 -0.01255 28 13 H 1S 0.00670 0.00667 0.01388 0.00268 -0.01078 29 14 C 1S 0.00346 -0.00428 0.00868 -0.00410 -0.01257 30 1PX -0.00329 0.03244 0.00876 0.00740 0.01812 31 1PY 0.00007 -0.00099 0.02249 0.01009 -0.01460 32 1PZ 0.00160 -0.01398 -0.00308 -0.00282 -0.00977 33 15 H 1S 0.00308 0.00883 0.03348 0.01334 -0.01845 34 16 H 1S 0.00247 0.00895 0.03440 0.01407 -0.02079 21 22 23 24 25 21 9 H 1S 0.85078 22 10 H 1S -0.00634 0.86533 23 11 C 1S 0.00532 -0.00498 1.11902 24 1PX -0.02227 0.00257 0.01098 1.02281 25 1PY 0.00141 -0.00106 -0.05840 -0.00966 1.02279 26 1PZ 0.01239 -0.00026 -0.00611 0.03906 0.00801 27 12 H 1S 0.00611 0.00682 0.55476 0.38279 -0.39996 28 13 H 1S 0.00105 0.00619 0.55445 -0.14560 -0.39576 29 14 C 1S -0.00851 0.00903 0.30557 -0.07276 0.49447 30 1PX 0.05378 0.00537 -0.07516 0.66170 0.04855 31 1PY -0.00747 -0.01366 -0.49417 -0.05500 -0.64641 32 1PZ -0.01921 -0.00214 0.02996 -0.22475 -0.01999 33 15 H 1S 0.00253 -0.00233 -0.00745 0.01684 -0.01206 34 16 H 1S 0.00586 -0.00197 -0.00970 0.01899 -0.01504 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.59491 0.86254 28 13 H 1S -0.69529 -0.01059 0.85615 29 14 C 1S 0.03060 -0.00972 -0.00744 1.11900 30 1PX -0.22473 0.01903 0.01684 0.01126 1.02288 31 1PY 0.02019 0.01498 0.01199 0.05835 0.00964 32 1PZ 0.19353 -0.01894 0.00267 -0.00603 0.03897 33 15 H 1S 0.00262 0.07691 -0.02616 0.55444 -0.14315 34 16 H 1S -0.01898 -0.02605 0.07693 0.55472 0.38486 31 32 33 34 31 1PY 1.02272 32 1PZ -0.00830 1.11574 33 15 H 1S 0.39726 -0.69493 0.85613 34 16 H 1S 0.39725 0.59543 -0.01060 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98510 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07116 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 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 0.86535 7 4 C 1S 0.00000 1.10057 8 1PX 0.00000 0.00000 1.00945 9 1PY 0.00000 0.00000 0.00000 0.99323 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05074 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 0.86249 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00966 14 1PY 0.00000 0.00000 0.00000 0.99294 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05064 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 0.86250 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98527 19 1PY 0.00000 0.00000 0.00000 1.08814 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 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 0.85078 22 10 H 1S 0.00000 0.86533 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02281 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02279 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 1.11571 27 12 H 1S 0.00000 0.86254 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 1.02288 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 1.02272 32 1PZ 0.00000 1.11574 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98510 3 1PY 1.08812 4 1PZ 1.07116 5 2 H 1S 0.85080 6 3 H 1S 0.86535 7 4 C 1S 1.10057 8 1PX 1.00945 9 1PY 0.99323 10 1PZ 1.05074 11 5 H 1S 0.86249 12 6 C 1S 1.10056 13 1PX 1.00966 14 1PY 0.99294 15 1PZ 1.05064 16 7 H 1S 0.86250 17 8 C 1S 1.12397 18 1PX 0.98527 19 1PY 1.08814 20 1PZ 1.07116 21 9 H 1S 0.85078 22 10 H 1S 0.86533 23 11 C 1S 1.11902 24 1PX 1.02281 25 1PY 1.02279 26 1PZ 1.11571 27 12 H 1S 0.86254 28 13 H 1S 0.85615 29 14 C 1S 1.11900 30 1PX 1.02288 31 1PY 1.02272 32 1PZ 1.11574 33 15 H 1S 0.85613 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268367 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850800 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865347 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153993 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862492 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153805 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 0.862502 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268538 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850782 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865330 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280331 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862544 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 0.856145 0.000000 0.000000 0.000000 14 C 0.000000 4.280335 0.000000 0.000000 15 H 0.000000 0.000000 0.856134 0.000000 16 H 0.000000 0.000000 0.000000 0.862554 Mulliken charges: 1 1 C -0.268367 2 H 0.149200 3 H 0.134653 4 C -0.153993 5 H 0.137508 6 C -0.153805 7 H 0.137498 8 C -0.268538 9 H 0.149218 10 H 0.134670 11 C -0.280331 12 H 0.137456 13 H 0.143855 14 C -0.280335 15 H 0.143866 16 H 0.137446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015486 4 C -0.016485 6 C -0.016307 8 C 0.015350 11 C 0.000979 14 C 0.000977 APT charges: 1 1 C -0.219579 2 H 0.122214 3 H 0.154941 4 C -0.194622 5 H 0.154297 6 C -0.194096 7 H 0.154256 8 C -0.219966 9 H 0.122244 10 H 0.154931 11 C -0.303692 12 H 0.150710 13 H 0.135679 14 C -0.303828 15 H 0.135738 16 H 0.150696 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057576 4 C -0.040325 6 C -0.039840 8 C 0.057209 11 C -0.017303 14 C -0.017394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0009 Z= 0.1476 Tot= 0.5518 N-N= 1.440467680740D+02 E-N=-2.461434786035D+02 KE=-2.102705454536D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057661 -1.075206 2 O -0.952671 -0.971433 3 O -0.926214 -0.941258 4 O -0.805966 -0.818325 5 O -0.751849 -0.777571 6 O -0.656492 -0.680200 7 O -0.619264 -0.613090 8 O -0.588262 -0.586493 9 O -0.530479 -0.499583 10 O -0.512344 -0.489805 11 O -0.501747 -0.505151 12 O -0.462277 -0.453810 13 O -0.461051 -0.480593 14 O -0.440230 -0.447717 15 O -0.429251 -0.457703 16 O -0.327550 -0.360856 17 O -0.325334 -0.354732 18 V 0.017317 -0.260070 19 V 0.030664 -0.254563 20 V 0.098259 -0.218326 21 V 0.184946 -0.168038 22 V 0.193655 -0.188132 23 V 0.209694 -0.151713 24 V 0.210098 -0.237054 25 V 0.216291 -0.211603 26 V 0.218225 -0.178896 27 V 0.224917 -0.243699 28 V 0.229012 -0.244548 29 V 0.234952 -0.245861 30 V 0.238251 -0.189013 31 V 0.239727 -0.207084 32 V 0.244455 -0.201750 33 V 0.244615 -0.228599 34 V 0.249277 -0.209644 Total kinetic energy from orbitals=-2.102705454536D+01 Exact polarizability: 62.762 0.014 67.156 6.716 -0.020 33.557 Approx polarizability: 52.479 0.018 60.150 7.645 -0.020 24.970 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 --- -948.5996 -3.0778 -1.1326 -0.1391 -0.0059 2.4916 Low frequencies --- 4.7115 145.0792 200.5311 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5139675 4.9017750 3.6315772 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 -- -948.5996 145.0792 200.5311 Red. masses -- 6.8312 2.0455 4.7253 Frc consts -- 3.6217 0.0254 0.1120 IR Inten -- 15.7310 0.5779 2.1965 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 -0.15 -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 -0.14 0.10 9 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 10 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 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 -- 272.3271 355.0694 406.8727 Red. masses -- 2.6565 2.7483 2.0297 Frc consts -- 0.1161 0.2041 0.1980 IR Inten -- 0.4119 0.6349 1.2543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.16 -0.01 0.22 -0.01 0.05 -0.01 -0.06 2 1 -0.13 -0.22 0.14 -0.02 0.47 0.07 0.29 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 -0.11 -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 0.10 -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 -0.12 0.22 0.14 -0.02 -0.47 0.07 -0.28 0.02 0.13 10 1 -0.03 0.06 0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 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 -- 467.4847 592.4186 661.9927 Red. masses -- 3.6314 2.3565 1.0869 Frc consts -- 0.4676 0.4873 0.2806 IR Inten -- 3.5592 3.2314 5.9909 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 -0.05 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 -0.04 -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 -0.01 0.13 0.00 -0.10 0.48 -0.17 -0.02 0.02 0.02 10 1 -0.09 0.02 0.17 0.14 0.08 0.30 0.02 0.01 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 -0.07 0.29 10 11 12 A A A Frequencies -- 712.9452 796.7906 863.1558 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7805 0.0024 9.0558 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 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 0.40 -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 0.03 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 -0.02 0.24 -0.05 0.01 0.06 0.03 0.00 -0.03 8 6 0.00 -0.04 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 9 1 0.29 0.16 -0.18 0.36 0.14 -0.20 0.02 -0.01 -0.01 10 1 -0.32 -0.10 0.31 -0.40 -0.11 0.33 0.00 0.00 0.00 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 -0.05 -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 0.21 -0.42 0.16 13 14 15 A A A Frequencies -- 897.9954 924.2172 927.0418 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8834 26.7894 0.8785 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 -0.05 -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 0.27 0.26 -0.21 -0.27 0.11 0.05 0.04 -0.01 -0.02 10 1 0.32 0.02 0.06 0.45 0.02 -0.03 -0.01 0.00 -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 0.05 -0.45 0.03 0.25 16 17 18 A A A Frequencies -- 954.6905 973.5416 1035.6121 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4549 2.0758 0.7629 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 0.08 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 -0.04 -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 -0.03 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 -0.31 0.23 -0.01 -0.20 0.00 0.07 0.39 0.02 -0.12 10 1 0.04 -0.11 0.42 0.17 0.01 -0.05 0.19 0.07 -0.27 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 -0.10 0.00 -0.02 0.01 0.28 -0.05 -0.16 19 20 21 A A A Frequencies -- 1047.8409 1092.2750 1092.6985 Red. masses -- 1.4826 1.2189 1.3248 Frc consts -- 0.9591 0.8568 0.9320 IR Inten -- 10.1511 105.8603 7.6352 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.04 0.04 -0.01 -0.04 -0.07 0.04 0.05 2 1 -0.15 -0.31 -0.10 -0.25 0.02 0.08 0.39 -0.15 -0.17 3 1 0.39 0.05 0.28 -0.18 0.03 0.13 0.37 -0.04 -0.13 4 6 0.01 -0.06 0.07 0.01 -0.02 0.02 0.01 -0.01 -0.01 5 1 0.04 -0.20 -0.06 0.00 -0.07 -0.01 0.00 -0.06 -0.03 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 0.04 0.00 0.00 -0.09 0.04 8 6 -0.01 0.10 0.04 0.07 0.02 -0.05 0.05 0.03 -0.02 9 1 0.15 -0.31 0.10 -0.39 -0.08 0.14 -0.24 -0.12 0.12 10 1 -0.39 0.05 -0.28 -0.32 -0.04 0.17 -0.25 -0.02 0.06 11 6 -0.03 0.00 0.01 0.06 0.01 -0.03 0.07 0.01 -0.01 12 1 0.13 0.01 -0.08 -0.36 -0.09 0.18 -0.18 -0.07 0.09 13 1 0.20 0.04 -0.05 -0.43 -0.08 0.12 -0.25 0.01 0.04 14 6 0.03 0.00 -0.01 0.03 -0.01 -0.02 -0.09 0.01 0.02 15 1 -0.20 0.04 0.05 -0.28 0.08 0.09 0.42 -0.03 -0.09 16 1 -0.13 0.02 0.08 -0.24 0.05 0.13 0.33 -0.11 -0.17 22 23 24 A A A Frequencies -- 1132.4207 1176.4513 1247.8490 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3241 3.2343 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.04 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 0.07 0.04 -0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 10 1 0.03 0.00 -0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 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 -- 1298.0777 1306.1317 1324.1622 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1907 0.3232 23.8785 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 0.01 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 -0.19 -0.29 -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 -0.18 0.30 -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 0.19 -0.42 0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 10 1 0.16 -0.02 0.30 -0.04 0.00 0.02 0.01 0.00 0.02 11 6 0.01 0.00 0.00 0.00 0.04 0.00 0.00 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 -- 1328.2319 1388.7053 1443.9753 Red. masses -- 1.1035 2.1698 3.9008 Frc consts -- 1.1470 2.4655 4.7920 IR Inten -- 9.6762 15.5373 1.3767 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 -0.01 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 -0.07 0.05 0.21 0.04 5 1 0.06 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 -0.06 0.05 -0.21 0.04 7 1 -0.05 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 -0.15 0.44 -0.09 -0.01 0.32 -0.01 -0.25 -0.08 0.09 10 1 -0.26 0.00 -0.42 -0.25 -0.06 -0.41 -0.24 0.02 -0.05 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 -0.25 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 -- 1605.8796 1609.6857 2704.6826 Red. masses -- 8.9507 7.0483 1.0872 Frc consts -- 13.5998 10.7601 4.6859 IR Inten -- 1.6011 0.1676 0.7437 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 0.12 -0.14 0.02 -0.09 0.16 -0.09 0.05 -0.05 0.14 3 1 0.05 0.10 0.04 0.02 -0.16 0.09 -0.01 -0.09 0.00 4 6 -0.15 -0.35 -0.13 0.24 0.20 0.23 0.00 0.00 0.00 5 1 0.01 -0.02 -0.07 -0.08 -0.37 -0.01 -0.02 0.02 -0.03 6 6 -0.14 0.34 -0.12 -0.25 0.21 -0.24 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 0.11 -0.14 0.12 0.20 -0.19 0.21 0.00 0.01 0.01 9 1 0.11 0.13 0.01 0.10 0.16 0.09 -0.05 -0.05 -0.13 10 1 0.05 -0.09 0.05 -0.02 -0.16 -0.09 0.01 -0.08 0.00 11 6 0.01 0.39 0.00 0.01 0.02 -0.01 -0.02 0.00 -0.05 12 1 -0.11 0.00 -0.18 -0.06 -0.03 0.01 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 0.00 0.01 0.02 0.00 0.05 15 1 0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 0.26 -0.39 16 1 -0.11 0.01 -0.18 0.05 -0.03 -0.02 -0.24 -0.27 -0.33 34 35 36 A A A Frequencies -- 2708.7100 2711.7498 2735.8079 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4375 10.0213 86.9635 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 -0.17 0.53 0.16 -0.16 0.48 -0.01 0.01 -0.03 3 1 -0.05 -0.36 0.01 -0.05 -0.36 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 -0.13 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 0.18 0.16 0.52 -0.17 -0.16 -0.49 -0.01 -0.01 -0.03 10 1 -0.05 0.35 0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 11 6 0.00 0.00 0.01 0.01 0.00 0.01 0.03 0.00 0.06 12 1 -0.03 0.04 -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 0.01 -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 -- 2752.0801 2758.4353 2762.5927 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8982 90.7514 28.1908 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 0.11 -0.13 0.32 3 1 -0.02 -0.16 0.01 0.04 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 -0.02 0.03 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 -0.01 -0.01 -0.01 8 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.03 0.02 9 1 -0.04 -0.03 -0.11 0.02 0.03 0.07 -0.10 -0.13 -0.32 10 1 0.02 -0.16 -0.01 0.03 -0.28 -0.03 -0.06 0.50 0.05 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 0.19 -0.28 0.11 -0.12 0.16 13 1 -0.01 -0.02 -0.04 0.07 0.21 0.35 -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 -0.20 -0.28 -0.11 -0.11 -0.16 40 41 42 A A A Frequencies -- 2763.7525 2771.6713 2774.1376 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0624 24.7969 140.9046 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 -0.18 3 1 0.01 0.09 -0.01 0.06 0.51 -0.05 -0.03 -0.25 0.03 4 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.33 -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 0.34 0.29 0.42 -0.04 -0.03 -0.05 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 0.07 0.07 0.21 0.09 0.12 0.29 0.06 0.07 0.19 10 1 0.01 -0.11 -0.02 0.06 -0.51 -0.05 0.03 -0.27 -0.03 11 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 12 1 -0.07 0.08 -0.11 0.12 -0.12 0.18 0.21 -0.22 0.31 13 1 0.03 0.10 0.17 -0.04 -0.11 -0.19 -0.07 -0.22 -0.37 14 6 0.00 0.01 0.00 -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 -0.10 0.13 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 -- 410.24135 466.81513 734.95497 X 0.99964 0.00105 0.02686 Y -0.00105 1.00000 -0.00007 Z -0.02686 0.00004 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39922 3.86607 2.45558 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.5 (Joules/Mol) 81.09356 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.74 288.52 391.82 510.87 585.40 (Kelvin) 672.61 852.36 952.46 1025.77 1146.40 1241.89 1292.01 1329.74 1333.80 1373.59 1400.71 1490.01 1507.61 1571.54 1572.15 1629.30 1692.65 1795.37 1867.64 1879.23 1905.17 1911.03 1998.03 2077.56 2310.50 2315.98 3891.43 3897.22 3901.60 3936.21 3959.62 3968.77 3974.75 3976.42 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= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.508 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 0.129046D-45 -45.889254 -105.663912 Total V=0 0.356999D+14 13.552667 31.206169 Vib (Bot) 0.328761D-58 -58.483120 -134.662361 Vib (Bot) 1 0.139960D+01 0.146003 0.336185 Vib (Bot) 2 0.994134D+00 -0.002555 -0.005883 Vib (Bot) 3 0.708822D+00 -0.149463 -0.344150 Vib (Bot) 4 0.517898D+00 -0.285756 -0.657978 Vib (Bot) 5 0.435849D+00 -0.360664 -0.830458 Vib (Bot) 6 0.361576D+00 -0.441801 -1.017283 Vib (Bot) 7 0.254014D+00 -0.595142 -1.370364 Vib (V=0) 0.909496D+01 0.958801 2.207720 Vib (V=0) 1 0.198623D+01 0.298029 0.686237 Vib (V=0) 2 0.161279D+01 0.207578 0.477966 Vib (V=0) 3 0.136743D+01 0.135904 0.312931 Vib (V=0) 4 0.121987D+01 0.086315 0.198747 Vib (V=0) 5 0.116330D+01 0.065691 0.151259 Vib (V=0) 6 0.111704D+01 0.048068 0.110681 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 0.134298D+06 5.128069 11.807815 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041221 -0.000013466 -0.000009353 2 1 -0.000004203 0.000000265 0.000001436 3 1 0.000001769 -0.000002945 -0.000000003 4 6 0.000027612 0.000038410 0.000018981 5 1 -0.000004070 0.000001894 0.000003373 6 6 0.000012688 -0.000013024 -0.000003458 7 1 -0.000001902 -0.000000833 0.000001635 8 6 0.000003502 0.000001943 -0.000001295 9 1 -0.000011231 -0.000002543 0.000011863 10 1 -0.000001388 -0.000000472 -0.000003692 11 6 -0.000005113 0.000018823 0.000000315 12 1 0.000007923 0.000003914 0.000000604 13 1 0.000002006 -0.000004466 -0.000002133 14 6 0.000011277 -0.000028408 -0.000015321 15 1 0.000004837 -0.000000768 0.000000062 16 1 -0.000002485 0.000001677 -0.000003015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041221 RMS 0.000012062 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040458 RMS 0.000006460 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 --- -0.10194 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04302 0.04757 0.04798 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10733 Eigenvalues --- 0.11016 0.12589 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40490 0.56158 Eigenvalues --- 0.56700 0.64385 Eigenvectors required to have negative eigenvalues: R4 R11 R14 R6 D39 1 0.59276 0.59252 -0.16020 0.15733 0.15629 D43 D2 D20 R3 R8 1 -0.15612 0.13980 -0.13971 -0.13643 -0.13632 Angle between quadratic step and forces= 73.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042526 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 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 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04454 R3 2.60747 -0.00004 0.00000 -0.00009 -0.00009 2.60738 R4 3.99557 0.00002 0.00000 0.00069 0.00069 3.99626 R5 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R6 2.66659 0.00002 0.00000 0.00002 0.00002 2.66661 R7 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R8 2.60733 0.00000 0.00000 0.00005 0.00005 2.60738 R9 2.05138 0.00001 0.00000 0.00003 0.00003 2.05141 R10 2.04451 0.00000 0.00000 0.00002 0.00002 2.04454 R11 3.99701 0.00000 0.00000 -0.00074 -0.00074 3.99626 R12 2.04615 0.00000 0.00000 0.00004 0.00004 2.04619 R13 2.04717 0.00000 0.00000 0.00003 0.00003 2.04720 R14 2.61116 -0.00002 0.00000 -0.00002 -0.00002 2.61114 R15 2.04722 0.00000 0.00000 -0.00002 -0.00002 2.04720 R16 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 A1 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A2 2.12515 0.00000 0.00000 0.00006 0.00006 2.12521 A3 1.52542 0.00000 0.00000 -0.00005 -0.00005 1.52537 A4 2.11106 0.00000 0.00000 0.00007 0.00007 2.11113 A5 1.78128 0.00000 0.00000 0.00006 0.00006 1.78134 A6 1.74431 -0.00001 0.00000 -0.00030 -0.00030 1.74401 A7 2.09683 0.00000 0.00000 0.00003 0.00003 2.09686 A8 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A9 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A10 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A11 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A12 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A13 2.12529 0.00000 0.00000 -0.00008 -0.00008 2.12521 A14 2.11122 0.00000 0.00000 -0.00009 -0.00009 2.11113 A15 1.74385 -0.00001 0.00000 0.00016 0.00016 1.74401 A16 1.97862 0.00000 0.00000 -0.00001 -0.00001 1.97862 A17 1.52491 0.00002 0.00000 0.00047 0.00047 1.52537 A18 1.78149 0.00000 0.00000 -0.00015 -0.00015 1.78134 A19 1.56362 0.00000 0.00000 0.00038 0.00038 1.56401 A20 1.57209 0.00000 0.00000 -0.00001 -0.00001 1.57209 A21 1.91781 0.00000 0.00000 0.00009 0.00009 1.91790 A22 1.99329 0.00000 0.00000 -0.00004 -0.00004 1.99325 A23 2.11027 0.00000 0.00000 -0.00014 -0.00014 2.11013 A24 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A25 1.91798 0.00000 0.00000 -0.00008 -0.00008 1.91790 A26 1.57194 0.00000 0.00000 0.00014 0.00014 1.57209 A27 1.56433 0.00000 0.00000 -0.00032 -0.00032 1.56401 A28 2.10569 0.00000 0.00000 0.00005 0.00005 2.10574 A29 2.11005 0.00000 0.00000 0.00008 0.00008 2.11013 A30 1.99327 0.00000 0.00000 -0.00002 -0.00002 1.99325 D1 2.73949 0.00000 0.00000 0.00004 0.00004 2.73953 D2 -0.58438 0.00000 0.00000 0.00013 0.00013 -0.58425 D3 0.01250 0.00000 0.00000 -0.00031 -0.00031 0.01219 D4 2.97181 0.00000 0.00000 -0.00022 -0.00022 2.97159 D5 -1.91852 0.00000 0.00000 -0.00020 -0.00020 -1.91871 D6 1.04080 0.00000 0.00000 -0.00011 -0.00011 1.04069 D7 1.21779 0.00000 0.00000 -0.00070 -0.00070 1.21709 D8 -2.92118 0.00000 0.00000 -0.00061 -0.00061 -2.92178 D9 -0.92790 0.00000 0.00000 -0.00063 -0.00063 -0.92854 D10 -3.08714 0.00000 0.00000 -0.00071 -0.00071 -3.08785 D11 -0.94292 0.00000 0.00000 -0.00062 -0.00062 -0.94354 D12 1.05035 0.00000 0.00000 -0.00064 -0.00064 1.04971 D13 -0.90809 -0.00001 0.00000 -0.00073 -0.00073 -0.90882 D14 1.23613 0.00000 0.00000 -0.00064 -0.00064 1.23549 D15 -3.05378 0.00000 0.00000 -0.00067 -0.00067 -3.05444 D16 -2.96276 0.00000 0.00000 0.00014 0.00014 -2.96261 D17 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D18 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D19 2.96234 0.00000 0.00000 0.00027 0.00027 2.96261 D20 0.58383 0.00000 0.00000 0.00042 0.00042 0.58425 D21 -2.97148 0.00000 0.00000 -0.00011 -0.00011 -2.97159 D22 -1.04047 -0.00001 0.00000 -0.00022 -0.00022 -1.04069 D23 -2.74000 0.00001 0.00000 0.00047 0.00047 -2.73953 D24 -0.01213 0.00000 0.00000 -0.00006 -0.00006 -0.01219 D25 1.91889 0.00000 0.00000 -0.00017 -0.00017 1.91871 D26 3.05506 0.00000 0.00000 -0.00061 -0.00061 3.05445 D27 -1.23483 0.00000 0.00000 -0.00066 -0.00066 -1.23549 D28 0.90946 0.00000 0.00000 -0.00064 -0.00064 0.90882 D29 0.92916 0.00000 0.00000 -0.00062 -0.00062 0.92854 D30 2.92245 0.00000 0.00000 -0.00066 -0.00066 2.92179 D31 -1.21644 0.00000 0.00000 -0.00065 -0.00065 -1.21708 D32 -1.04900 0.00000 0.00000 -0.00071 -0.00071 -1.04971 D33 0.94429 0.00000 0.00000 -0.00075 -0.00075 0.94354 D34 3.08859 0.00000 0.00000 -0.00074 -0.00074 3.08785 D35 -0.00083 0.00000 0.00000 0.00083 0.00083 0.00000 D36 -1.78915 0.00000 0.00000 0.00068 0.00068 -1.78847 D37 1.78003 0.00000 0.00000 0.00040 0.00040 1.78043 D38 -1.78078 0.00000 0.00000 0.00035 0.00035 -1.78043 D39 2.71408 -0.00001 0.00000 0.00021 0.00021 2.71429 D40 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D41 1.78759 0.00000 0.00000 0.00087 0.00087 1.78847 D42 -0.00073 0.00000 0.00000 0.00073 0.00073 0.00000 D43 -2.71474 0.00000 0.00000 0.00045 0.00045 -2.71429 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001333 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-3.227049D-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(1,14) 2.1144 -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) 1.3797 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1151 -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) 113.3666 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7622 -DE/DX = 0.0 ! ! A3 A(2,1,14) 87.4002 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9548 -DE/DX = 0.0 ! ! A5 A(3,1,14) 102.0599 -DE/DX = 0.0 ! ! A6 A(4,1,14) 99.9415 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1394 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7143 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3413 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3415 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7124 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1415 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7701 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9641 -DE/DX = 0.0 ! ! A15 A(6,8,11) 99.9152 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3667 -DE/DX = 0.0 ! ! A17 A(9,8,11) 87.3707 -DE/DX = 0.0 ! ! A18 A(10,8,11) 102.072 -DE/DX = 0.0 ! ! A19 A(8,11,12) 89.589 -DE/DX = 0.0 ! ! A20 A(8,11,13) 90.0743 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.8826 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2071 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9096 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6501 -DE/DX = 0.0 ! ! A25 A(1,14,11) 109.8921 -DE/DX = 0.0 ! ! A26 A(1,14,15) 90.0658 -DE/DX = 0.0 ! ! A27 A(1,14,16) 89.6295 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6474 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.8968 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.206 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 156.9614 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.4823 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.716 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 170.2723 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -109.9229 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 59.6334 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 69.7741 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -167.3711 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -53.165 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -176.8801 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -54.0252 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 60.1809 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) -52.0297 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 70.8252 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -174.9687 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -169.7535 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.0107 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0133 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 169.7295 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 33.451 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -170.2535 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) -59.6145 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -156.9903 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -0.6948 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) 109.9442 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) 175.042 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) -70.7508 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) 52.1084 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 53.2369 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) 167.4441 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -69.6966 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -60.1033 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 54.1039 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 176.9632 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) -0.0474 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -102.5107 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 101.988 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) -102.0312 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 155.5054 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0041 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) 102.4216 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0417 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 20:46:11 2017.