Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4964. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangem ent\js5515EX1TSJMOL.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid=ult rafine pop=full ---------------------------------------------------------------------- 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 -1.45676 -0.69017 -0.25421 C -1.45619 0.6916 -0.25383 C 0.38046 1.41016 0.50959 C 1.26064 0.70483 -0.28515 C 1.25981 -0.70625 -0.28502 C 0.37881 -1.41038 0.50986 H -1.98471 -1.24624 0.51032 H -1.98332 1.24769 0.51123 H 0.26748 2.48064 0.40066 H 1.84716 1.22173 -1.04422 H 1.84566 -1.22397 -1.04405 H 0.26456 -2.48075 0.40115 H 0.06467 1.04044 1.48016 H 0.06347 -1.04011 1.48037 H -1.29323 -1.24222 -1.17186 H -1.29231 1.24405 -1.17119 Add virtual bond connecting atoms C3 and C2 Dist= 4.00D+00. Add virtual bond connecting atoms C6 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) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1147 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0828 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0833 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.1148 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0833 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0855 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4111 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0897 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3798 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.8842 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.9013 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 120.6474 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 89.6111 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 90.0846 calculate D2E/DX2 analytically ! ! A6 A(7,1,15) 114.2045 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.8912 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 120.9013 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 120.65 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 89.6123 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 90.0593 calculate D2E/DX2 analytically ! ! A12 A(8,2,16) 114.2087 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 99.9265 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 102.0723 calculate D2E/DX2 analytically ! ! A15 A(2,3,13) 87.3858 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 120.9573 calculate D2E/DX2 analytically ! ! A17 A(4,3,13) 121.7659 calculate D2E/DX2 analytically ! ! A18 A(9,3,13) 113.3673 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 120.7144 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 120.1394 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 118.3427 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.714 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 118.3422 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 120.1396 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 99.9203 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 102.0624 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 87.4041 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 120.9583 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 121.7662 calculate D2E/DX2 analytically ! ! A30 A(12,6,14) 113.3655 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0327 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -101.9825 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 102.4885 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 102.0415 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.0263 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) -155.5027 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) -102.449 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,8) 155.5358 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,16) 0.0068 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -52.0999 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -176.9469 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,14) 69.7074 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -175.0342 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 60.1188 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,14) -53.2269 calculate D2E/DX2 analytically ! ! D16 D(15,1,6,5) 70.7613 calculate D2E/DX2 analytically ! ! D17 D(15,1,6,12) -54.0857 calculate D2E/DX2 analytically ! ! D18 D(15,1,6,14) -167.4314 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 52.042 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) 176.8938 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,13) -69.7622 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 174.9784 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,9) -60.1698 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,13) 53.1742 calculate D2E/DX2 analytically ! ! D25 D(16,2,3,4) -70.8128 calculate D2E/DX2 analytically ! ! D26 D(16,2,3,9) 54.039 calculate D2E/DX2 analytically ! ! D27 D(16,2,3,13) 167.383 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -59.6185 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,10) 109.9468 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,5) -170.263 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,10) -0.6978 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,5) 33.4714 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,10) -156.9634 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) -0.0004 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,11) 169.7442 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,6) -169.7493 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,11) -0.0047 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 59.6357 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,12) 170.264 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,14) -33.4721 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,1) -109.9252 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,12) 0.7031 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,14) 156.967 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 -1.456761 -0.690170 -0.254207 2 6 0 -1.456187 0.691597 -0.253834 3 6 0 0.380462 1.410161 0.509592 4 6 0 1.260636 0.704830 -0.285151 5 6 0 1.259805 -0.706248 -0.285019 6 6 0 0.378809 -1.410380 0.509860 7 1 0 -1.984711 -1.246237 0.510317 8 1 0 -1.983324 1.247689 0.511232 9 1 0 0.267483 2.480639 0.400655 10 1 0 1.847155 1.221728 -1.044224 11 1 0 1.845657 -1.223971 -1.044048 12 1 0 0.264560 -2.480746 0.401154 13 1 0 0.064669 1.040444 1.480159 14 1 0 0.063466 -1.040112 1.480369 15 1 0 -1.293228 -1.242220 -1.171864 16 1 0 -1.292308 1.244050 -1.171189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381767 0.000000 3 C 2.893124 2.114813 0.000000 4 C 3.054706 2.717036 1.379788 0.000000 5 C 2.716788 3.054760 2.425662 1.411078 0.000000 6 C 2.114667 2.892879 2.820541 2.425649 1.379778 7 H 1.082792 2.149061 3.556753 3.869329 3.383937 8 H 2.149061 1.082792 2.369364 3.384110 3.869079 9 H 3.668227 2.569059 1.081922 2.147133 3.407506 10 H 3.898120 3.437706 2.145003 1.089670 2.153709 11 H 3.437260 3.898206 3.391054 2.153706 1.089672 12 H 2.568775 3.667934 3.894143 3.407503 2.147135 13 H 2.884060 2.332687 1.085549 2.158540 2.755927 14 H 2.332875 2.883682 2.654568 2.755921 2.158538 15 H 1.083327 2.146854 3.558603 3.331589 2.755311 16 H 2.146883 1.083329 2.377136 2.755602 3.332002 6 7 8 9 10 6 C 0.000000 7 H 2.369213 0.000000 8 H 3.555982 2.493927 0.000000 9 H 3.894143 4.355916 2.568759 0.000000 10 H 3.391048 4.815667 4.134330 2.483525 0.000000 11 H 2.144999 4.133796 4.815506 4.278076 2.445699 12 H 1.081921 2.568102 4.355035 4.961386 4.278088 13 H 2.654563 3.220165 2.275092 1.811249 3.095582 14 H 1.085554 2.275636 3.219101 3.688237 3.830279 15 H 2.377432 1.818763 3.083617 4.332241 3.993662 16 H 3.558730 3.083572 1.818806 2.536295 3.142109 11 12 13 14 15 11 H 0.000000 12 H 2.483538 0.000000 13 H 3.830289 3.688223 0.000000 14 H 3.095592 1.811234 2.080556 0.000000 15 H 3.141539 2.536737 3.753354 2.985935 0.000000 16 H 3.994260 4.332460 2.985379 3.753169 2.486270 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456762 0.690169 -0.254207 2 6 0 1.456186 -0.691598 -0.253834 3 6 0 -0.380463 -1.410161 0.509592 4 6 0 -1.260637 -0.704829 -0.285151 5 6 0 -1.259804 0.706249 -0.285019 6 6 0 -0.378807 1.410380 0.509860 7 1 0 1.984712 1.246235 0.510317 8 1 0 1.983323 -1.247691 0.511232 9 1 0 -0.267486 -2.480639 0.400655 10 1 0 -1.847156 -1.221726 -1.044224 11 1 0 -1.845656 1.223973 -1.044048 12 1 0 -0.264557 2.480746 0.401154 13 1 0 -0.064670 -1.040444 1.480159 14 1 0 -0.063465 1.040112 1.480369 15 1 0 1.293229 1.242219 -1.171864 16 1 0 1.292307 -1.244051 -1.171189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991126 3.8661875 2.4556421 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.752880830775 1.304229544114 -0.480381898629 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.751793372199 -1.306931664199 -0.479677030782 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.718971673131 -2.664817170163 0.962989031942 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.382258075715 -1.331932991723 -0.538857584085 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.380684899065 1.334617978758 -0.538608140236 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -0.715842330587 2.665232863113 0.963495478546 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.750562851644 2.355042832713 0.964359083389 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.747936827648 -2.357794300201 0.966088182800 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -0.505474439309 -4.687727646765 0.757127936204 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -3.490619388342 -2.308727480614 -1.973297668953 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -3.487783700928 2.312973829868 -1.972965077154 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -0.499940874909 4.687931237207 0.758070909545 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -0.122208651091 -1.966153923304 2.797094855559 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -0.119931161122 1.965527118426 2.797491698047 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.443849348087 2.347453181921 -2.214502312555 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 2.442105841464 -2.350916208651 -2.213226747415 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 144.0468457517 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) = 0.112860189088 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46228 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75184 1 1 C 1S 0.27705 0.50620 -0.11927 -0.12807 -0.40899 2 1PX -0.04596 0.04479 0.03279 -0.05734 -0.03708 3 1PY -0.06283 -0.14403 -0.08521 0.08315 -0.27843 4 1PZ 0.01258 -0.00506 -0.01093 0.06219 0.00328 5 2 C 1S 0.27703 0.50616 0.11944 -0.12796 0.40902 6 1PX -0.04590 0.04490 -0.03285 -0.05742 0.03682 7 1PY 0.06288 0.14401 -0.08512 -0.08314 -0.27844 8 1PZ 0.01254 -0.00513 0.01092 0.06220 -0.00311 9 3 C 1S 0.34933 -0.08937 0.47059 0.36868 -0.04140 10 1PX -0.04141 0.11781 -0.05602 0.05844 0.16476 11 1PY 0.09849 -0.03989 -0.01108 -0.08499 -0.02313 12 1PZ -0.05783 0.03548 -0.05755 0.12101 0.05070 13 4 C 1S 0.42077 -0.30407 0.28781 -0.26962 -0.18315 14 1PX 0.08921 0.01580 0.08299 0.14977 0.01607 15 1PY 0.06847 -0.06942 -0.20472 -0.20405 0.12119 16 1PZ 0.05900 -0.01163 0.06468 0.17736 -0.00871 17 5 C 1S 0.42079 -0.30398 -0.28786 -0.26959 0.18323 18 1PX 0.08914 0.01591 -0.08322 0.15000 -0.01599 19 1PY -0.06857 0.06947 -0.20460 0.20386 0.12110 20 1PZ 0.05899 -0.01160 -0.06471 0.17741 0.00871 21 6 C 1S 0.34938 -0.08923 -0.47058 0.36870 0.04128 22 1PX -0.04153 0.11785 0.05604 0.05850 -0.16479 23 1PY -0.09843 0.03975 -0.01117 0.08490 -0.02301 24 1PZ -0.05786 0.03546 0.05757 0.12103 -0.05067 25 7 H 1S 0.11321 0.21070 -0.07930 -0.01909 -0.28971 26 8 H 1S 0.11320 0.21067 0.07936 -0.01901 0.28971 27 9 H 1S 0.12143 -0.01633 0.22681 0.21651 0.00728 28 10 H 1S 0.13872 -0.12365 0.13518 -0.18305 -0.11909 29 11 H 1S 0.13873 -0.12361 -0.13520 -0.18304 0.11912 30 12 H 1S 0.12146 -0.01625 -0.22680 0.21653 -0.00740 31 13 H 1S 0.16152 -0.00776 0.17526 0.23629 0.03397 32 14 H 1S 0.16153 -0.00772 -0.17523 0.23629 -0.03396 33 15 H 1S 0.11893 0.19664 -0.08203 -0.05947 -0.27195 34 16 H 1S 0.11892 0.19662 0.08212 -0.05936 0.27197 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 -0.14378 0.01029 -0.00302 -0.02072 0.02211 2 1PX -0.03183 0.00563 0.20029 -0.10977 -0.11595 3 1PY -0.09368 0.09562 0.04470 0.19076 -0.56135 4 1PZ 0.04986 -0.13626 0.42612 -0.22205 -0.02971 5 2 C 1S 0.14379 0.01041 -0.00307 -0.02076 0.02205 6 1PX 0.03183 0.00557 0.20017 -0.10995 -0.11545 7 1PY -0.09363 -0.09578 -0.04460 -0.19077 0.56146 8 1PZ -0.04958 -0.13630 0.42621 -0.22196 -0.03006 9 3 C 1S -0.23983 0.06005 -0.00917 -0.00423 0.02876 10 1PX -0.14981 -0.01571 0.08302 0.24091 0.00974 11 1PY 0.11934 -0.34617 -0.09879 -0.04833 -0.04942 12 1PZ -0.25296 -0.15544 0.15888 0.30681 0.14773 13 4 C 1S 0.28062 0.00141 0.02502 -0.01989 -0.01984 14 1PX -0.07058 -0.13043 -0.20761 -0.18632 -0.14037 15 1PY -0.16653 -0.29716 0.03816 0.28623 -0.05520 16 1PZ -0.11739 -0.23170 -0.13226 -0.16011 -0.07094 17 5 C 1S -0.28059 0.00133 0.02509 -0.01991 -0.01971 18 1PX 0.07033 -0.13005 -0.20769 -0.18665 -0.14016 19 1PY -0.16675 0.29732 -0.03784 -0.28599 0.05539 20 1PZ 0.11740 -0.23160 -0.13236 -0.16015 -0.07071 21 6 C 1S 0.23978 0.06014 -0.00928 -0.00421 0.02879 22 1PX 0.14997 -0.01530 0.08317 0.24094 0.00971 23 1PY 0.11901 0.34627 0.09868 0.04803 0.04864 24 1PZ 0.25309 -0.15527 0.15875 0.30685 0.14796 25 7 H 1S -0.07761 -0.02119 0.28217 -0.07455 -0.25519 26 8 H 1S 0.07769 -0.02117 0.28216 -0.07459 -0.25521 27 9 H 1S -0.18746 0.26310 0.05772 0.03524 0.03416 28 10 H 1S 0.25960 0.24396 0.13825 0.04723 0.10227 29 11 H 1S -0.25962 0.24389 0.13835 0.04721 0.10218 30 12 H 1S 0.18737 0.26316 0.05771 0.03529 0.03361 31 13 H 1S -0.24390 -0.14810 0.10470 0.23685 0.10512 32 14 H 1S 0.24397 -0.14801 0.10455 0.23687 0.10543 33 15 H 1S -0.12481 0.11906 -0.24207 0.19873 -0.17007 34 16 H 1S 0.12465 0.11920 -0.24212 0.19870 -0.17009 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46228 -0.46105 -0.44023 -0.42925 1 1 C 1S -0.02233 -0.01004 0.00112 0.00356 0.00033 2 1PX -0.00042 -0.30353 -0.11870 0.16841 0.15845 3 1PY -0.00394 -0.03400 0.00192 -0.10873 0.00101 4 1PZ -0.04552 0.18901 -0.27021 -0.04911 0.37578 5 2 C 1S 0.02236 -0.01005 -0.00106 0.00359 -0.00034 6 1PX 0.00012 -0.30292 0.11965 0.16839 -0.15864 7 1PY -0.00310 0.03436 0.00175 0.10855 0.00092 8 1PZ 0.04544 0.19012 0.26947 -0.04945 -0.37572 9 3 C 1S 0.05076 0.00691 -0.05271 0.00571 -0.01052 10 1PX -0.08716 0.31307 0.11316 -0.07428 0.10616 11 1PY 0.48473 -0.04655 0.01151 -0.32978 0.05710 12 1PZ 0.11775 -0.22565 0.29520 -0.03706 0.23679 13 4 C 1S 0.06366 -0.02294 0.06559 0.04700 0.02025 14 1PX 0.14271 0.28421 -0.25182 -0.04233 -0.14713 15 1PY 0.00388 0.18459 -0.02585 0.38708 0.00520 16 1PZ 0.20126 -0.27661 -0.20618 0.19825 -0.13776 17 5 C 1S -0.06369 -0.02323 -0.06555 0.04691 -0.02032 18 1PX -0.14284 0.28510 0.25052 -0.04235 0.14723 19 1PY 0.00422 -0.18500 -0.02497 -0.38708 0.00556 20 1PZ -0.20138 -0.27579 0.20720 0.19859 0.13742 21 6 C 1S -0.05072 0.00714 0.05267 0.00576 0.01052 22 1PX 0.08775 0.31273 -0.11448 -0.07420 -0.10587 23 1PY 0.48467 0.04617 0.01124 0.33004 0.05671 24 1PZ -0.11750 -0.22691 -0.29417 -0.03765 -0.23674 25 7 H 1S -0.03518 -0.02548 -0.20542 -0.00872 0.28236 26 8 H 1S 0.03476 -0.02451 0.20550 -0.00896 -0.28241 27 9 H 1S -0.34734 0.08486 -0.05408 0.26960 -0.06279 28 10 H 1S -0.12686 -0.05388 0.27285 -0.22224 0.16210 29 11 H 1S 0.12700 -0.05503 -0.27238 -0.22273 -0.16176 30 12 H 1S 0.34736 0.08502 0.05348 0.26979 0.06235 31 13 H 1S 0.18676 -0.09084 0.20071 -0.15824 0.18464 32 14 H 1S -0.18664 -0.09167 -0.20017 -0.15875 -0.18439 33 15 H 1S 0.02437 -0.09127 0.20002 -0.03144 -0.27944 34 16 H 1S -0.02460 -0.09213 -0.19959 -0.03119 0.27940 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S 0.02521 -0.07526 -0.04532 -0.07016 0.05850 2 1PX 0.22015 0.47620 0.21377 0.48722 -0.34843 3 1PY 0.02209 -0.10037 -0.04223 -0.07059 0.05650 4 1PZ -0.10981 -0.18536 -0.09078 -0.19711 0.14654 5 2 C 1S -0.02591 -0.07498 -0.04540 0.07006 -0.05845 6 1PX -0.21576 0.47842 0.21445 -0.48711 0.34848 7 1PY 0.02332 0.09963 0.04207 -0.06998 0.05610 8 1PZ 0.10813 -0.18625 -0.09094 0.19694 -0.14642 9 3 C 1S 0.05774 0.04419 0.08130 -0.01817 0.04925 10 1PX 0.46829 0.03307 0.47990 0.03048 0.34799 11 1PY 0.15996 0.03749 0.14442 -0.00637 0.09799 12 1PZ -0.26424 0.04378 -0.28364 -0.02169 -0.17988 13 4 C 1S 0.00045 -0.00636 0.00424 0.01677 0.05366 14 1PX 0.20821 0.34081 -0.22876 -0.34373 -0.30369 15 1PY 0.03527 0.02149 -0.04721 -0.00913 -0.00274 16 1PZ -0.25552 -0.29545 0.20889 0.29262 0.29854 17 5 C 1S -0.00051 -0.00637 0.00426 -0.01676 -0.05368 18 1PX -0.20495 0.34276 -0.22903 0.34351 0.30371 19 1PY 0.03527 -0.02216 0.04746 -0.00943 -0.00306 20 1PZ 0.25271 -0.29780 0.20916 -0.29238 -0.29855 21 6 C 1S -0.05732 0.04474 0.08128 0.01825 -0.04926 22 1PX -0.46771 0.03735 0.47973 -0.02995 -0.34795 23 1PY 0.16009 -0.03900 -0.14491 -0.00649 0.09839 24 1PZ 0.26461 0.04127 -0.28367 0.02135 0.17996 25 7 H 1S 0.05216 -0.01035 -0.04860 0.04306 0.00078 26 8 H 1S -0.05219 -0.00981 -0.04849 -0.04304 -0.00081 27 9 H 1S -0.04135 -0.00855 -0.00710 -0.00184 0.02126 28 10 H 1S 0.05376 0.00641 0.03355 -0.01095 -0.00100 29 11 H 1S -0.05369 0.00689 0.03354 0.01100 0.00101 30 12 H 1S 0.04127 -0.00890 -0.00709 0.00187 -0.02128 31 13 H 1S 0.00706 0.09703 -0.01198 -0.07277 -0.01733 32 14 H 1S -0.00616 0.09706 -0.01206 0.07274 0.01733 33 15 H 1S 0.07553 -0.02381 -0.04273 0.03123 -0.00193 34 16 H 1S -0.07582 -0.02319 -0.04276 -0.03131 0.00195 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20970 0.21010 0.21629 1 1 C 1S -0.01088 0.00309 -0.20527 -0.02417 0.01614 2 1PX 0.00024 -0.01144 0.06777 -0.17256 -0.00052 3 1PY 0.02360 0.00180 0.62737 -0.02368 0.01624 4 1PZ -0.00048 -0.00453 -0.02771 -0.39919 -0.04773 5 2 C 1S 0.01089 0.00309 0.20509 -0.02569 0.01627 6 1PX -0.00021 -0.01141 -0.06852 -0.17182 -0.00047 7 1PY 0.02360 -0.00192 0.62761 0.01893 -0.01618 8 1PZ 0.00049 -0.00453 0.02435 -0.39941 -0.04768 9 3 C 1S 0.03958 -0.14405 -0.02933 -0.01854 0.14545 10 1PX -0.12990 0.22016 0.00114 0.00915 -0.10921 11 1PY 0.22601 -0.08947 0.00175 -0.04000 0.40405 12 1PZ -0.02704 0.31186 -0.00557 -0.01832 0.07979 13 4 C 1S 0.14337 0.07217 -0.00613 0.02411 -0.24214 14 1PX -0.05684 0.29665 -0.00659 0.00117 -0.07229 15 1PY 0.56925 -0.06246 -0.03710 -0.01707 0.15081 16 1PZ -0.04733 0.29518 0.00641 0.00455 -0.06975 17 5 C 1S -0.14335 0.07216 0.00633 0.02408 -0.24184 18 1PX 0.05750 0.29673 0.00664 0.00117 -0.07222 19 1PY 0.56918 0.06211 -0.03696 0.01740 -0.15060 20 1PZ 0.04742 0.29523 -0.00629 0.00461 -0.06959 21 6 C 1S -0.03958 -0.14406 0.02909 -0.01879 0.14526 22 1PX 0.13016 0.22029 -0.00102 0.00923 -0.10944 23 1PY 0.22589 0.08915 0.00210 0.03997 -0.40392 24 1PZ 0.02706 0.31190 0.00545 -0.01828 0.08007 25 7 H 1S -0.00909 0.00540 -0.16391 0.41306 0.02801 26 8 H 1S 0.00906 0.00535 0.16699 0.41177 0.02794 27 9 H 1S 0.24690 0.04555 0.02648 -0.02835 0.29815 28 10 H 1S 0.11077 0.31073 -0.01454 -0.02072 0.16616 29 11 H 1S -0.11081 0.31074 0.01447 -0.02084 0.16613 30 12 H 1S -0.24694 0.04556 -0.02668 -0.02814 0.29830 31 13 H 1S -0.07518 -0.20581 0.01972 0.03857 -0.28595 32 14 H 1S 0.07521 -0.20584 -0.01937 0.03868 -0.28620 33 15 H 1S -0.00327 -0.00744 -0.16802 -0.36512 -0.06334 34 16 H 1S 0.00330 -0.00749 0.16528 -0.36633 -0.06336 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.00718 -0.08896 0.09910 -0.47077 -0.02680 2 1PX -0.01919 -0.03849 0.02255 -0.13199 0.00499 3 1PY 0.00766 0.02380 0.06794 0.03110 0.04030 4 1PZ 0.00281 -0.01452 -0.01957 -0.06227 0.02911 5 2 C 1S 0.00710 0.08900 0.09931 0.47078 0.02689 6 1PX 0.01920 0.03850 0.02245 0.13197 -0.00493 7 1PY 0.00770 0.02375 -0.06789 0.03101 0.04022 8 1PZ -0.00270 0.01451 -0.01958 0.06234 -0.02913 9 3 C 1S 0.21329 0.16680 0.39965 0.00821 0.18658 10 1PX -0.23192 0.01945 0.04575 -0.01073 0.05073 11 1PY 0.03871 0.11580 -0.14266 -0.01530 -0.36972 12 1PZ -0.34143 0.15122 0.14478 0.01120 -0.00765 13 4 C 1S -0.35216 -0.34025 -0.00634 0.07386 0.15165 14 1PX -0.24858 0.13164 -0.05828 -0.04257 0.07875 15 1PY 0.03122 -0.05543 0.03318 -0.00483 0.28426 16 1PZ -0.17389 0.15567 -0.08051 -0.07042 0.10155 17 5 C 1S 0.35240 0.34023 -0.00620 -0.07365 -0.15122 18 1PX 0.24868 -0.13167 -0.05828 0.04253 -0.07852 19 1PY 0.03105 -0.05525 -0.03319 -0.00473 0.28472 20 1PZ 0.17396 -0.15567 -0.08050 0.07037 -0.10170 21 6 C 1S -0.21348 -0.16687 0.39967 -0.00838 -0.18661 22 1PX 0.23206 -0.01932 0.04598 0.01079 -0.05097 23 1PY 0.03874 0.11580 0.14269 -0.01535 -0.36980 24 1PZ 0.34133 -0.15121 0.14486 -0.01117 0.00792 25 7 H 1S 0.00309 0.07165 -0.07821 0.40770 -0.02323 26 8 H 1S -0.00312 -0.07167 -0.07824 -0.40775 0.02313 27 9 H 1S -0.14868 0.00144 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0.01750 -0.06279 14 1PX 0.06827 0.01008 -0.03851 0.19802 15 1PY 0.24359 0.02361 -0.01509 0.05193 16 1PZ 0.12826 0.01382 -0.02863 0.26129 17 5 C 1S -0.29831 -0.01254 0.01770 0.06276 18 1PX 0.06789 -0.01055 -0.03855 -0.19791 19 1PY -0.24330 0.02380 0.01488 0.05219 20 1PZ 0.12815 -0.01418 -0.02869 -0.26125 21 6 C 1S 0.09224 0.00188 0.10182 0.31161 22 1PX -0.12658 -0.00435 0.04623 0.02341 23 1PY 0.14306 -0.02441 -0.01120 -0.08963 24 1PZ -0.22872 0.01079 0.05691 0.17356 25 7 H 1S 0.04095 0.27313 0.32972 0.05581 26 8 H 1S 0.04078 -0.26903 0.33308 -0.05606 27 9 H 1S -0.19949 -0.02481 -0.06143 0.10422 28 10 H 1S 0.39642 0.01062 -0.05130 0.28378 29 11 H 1S 0.39635 -0.01126 -0.05142 -0.28371 30 12 H 1S -0.19886 0.02390 -0.06183 -0.10418 31 13 H 1S 0.17199 0.01515 -0.12837 0.38447 32 14 H 1S 0.17206 -0.01681 -0.12839 -0.38430 33 15 H 1S 0.04576 -0.42394 0.37693 0.05659 34 16 H 1S 0.04556 0.42867 0.37153 -0.05684 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.01113 1.02286 3 1PY 0.05837 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0.00000 0.00000 0.86534 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85079 32 14 H 1S 0.00000 0.85080 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02286 3 1PY 1.02274 4 1PZ 1.11571 5 2 C 1S 1.11901 6 1PX 1.02284 7 1PY 1.02277 8 1PZ 1.11573 9 3 C 1S 1.12398 10 1PX 0.98520 11 1PY 1.08811 12 1PZ 1.07118 13 4 C 1S 1.10056 14 1PX 1.00958 15 1PY 0.99305 16 1PZ 1.05070 17 5 C 1S 1.10056 18 1PX 1.00953 19 1PY 0.99313 20 1PZ 1.05070 21 6 C 1S 1.12397 22 1PX 0.98517 23 1PY 1.08814 24 1PZ 1.07113 25 7 H 1S 0.86255 26 8 H 1S 0.86255 27 9 H 1S 0.86534 28 10 H 1S 0.86250 29 11 H 1S 0.86250 30 12 H 1S 0.86534 31 13 H 1S 0.85079 32 14 H 1S 0.85080 33 15 H 1S 0.85615 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280316 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280341 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268467 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153891 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153921 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268411 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862548 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862554 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865339 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862498 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862495 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865343 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850792 0.000000 0.000000 0.000000 14 H 0.000000 0.850798 0.000000 0.000000 15 H 0.000000 0.000000 0.856149 0.000000 16 H 0.000000 0.000000 0.000000 0.856135 Mulliken charges: 1 1 C -0.280316 2 C -0.280341 3 C -0.268467 4 C -0.153891 5 C -0.153921 6 C -0.268411 7 H 0.137452 8 H 0.137446 9 H 0.134661 10 H 0.137502 11 H 0.137505 12 H 0.134657 13 H 0.149208 14 H 0.149202 15 H 0.143851 16 H 0.143865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000988 2 C 0.000970 3 C 0.015401 4 C -0.016390 5 C -0.016416 6 C 0.015447 APT charges: 1 1 C -0.280316 2 C -0.280341 3 C -0.268467 4 C -0.153891 5 C -0.153921 6 C -0.268411 7 H 0.137452 8 H 0.137446 9 H 0.134661 10 H 0.137502 11 H 0.137505 12 H 0.134657 13 H 0.149208 14 H 0.149202 15 H 0.143851 16 H 0.143865 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000988 2 C 0.000970 3 C 0.015401 4 C -0.016390 5 C -0.016416 6 C 0.015447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0001 Z= 0.1478 Tot= 0.5517 N-N= 1.440468457517D+02 E-N=-2.461436765205D+02 KE=-2.102706244989D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057658 -1.075204 2 O -0.952669 -0.971434 3 O -0.926214 -0.941258 4 O -0.805967 -0.818327 5 O -0.751842 -0.777568 6 O -0.656495 -0.680202 7 O -0.619262 -0.613089 8 O -0.588260 -0.586494 9 O -0.530477 -0.499585 10 O -0.512342 -0.489803 11 O -0.501745 -0.505153 12 O -0.462284 -0.453816 13 O -0.461049 -0.480589 14 O -0.440226 -0.447715 15 O -0.429251 -0.457707 16 O -0.327546 -0.360858 17 O -0.325331 -0.354730 18 V 0.017316 -0.260072 19 V 0.030666 -0.254562 20 V 0.098260 -0.218327 21 V 0.184951 -0.168035 22 V 0.193654 -0.188127 23 V 0.209695 -0.151706 24 V 0.210101 -0.237061 25 V 0.216291 -0.211608 26 V 0.218226 -0.178902 27 V 0.224918 -0.243699 28 V 0.229014 -0.244548 29 V 0.234956 -0.245861 30 V 0.238252 -0.189009 31 V 0.239728 -0.207082 32 V 0.244456 -0.201745 33 V 0.244616 -0.228605 34 V 0.249276 -0.209643 Total kinetic energy from orbitals=-2.102706244989D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.479 0.003 60.152 7.643 -0.006 24.971 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 -0.000000363 0.000013287 0.000003914 2 6 0.000010254 -0.000004490 -0.000004363 3 6 0.000017518 -0.000015852 -0.000009525 4 6 -0.000014180 0.000033423 0.000014798 5 6 -0.000002455 -0.000023182 0.000003875 6 6 -0.000003578 0.000002996 -0.000010436 7 1 0.000002295 -0.000001997 0.000004033 8 1 -0.000004260 0.000001164 -0.000003726 9 1 -0.000005143 -0.000003220 -0.000001726 10 1 -0.000001024 0.000000121 -0.000001608 11 1 0.000001482 -0.000000221 0.000001292 12 1 0.000000412 -0.000000861 -0.000000932 13 1 0.000003434 0.000000111 0.000004596 14 1 0.000000254 0.000001770 0.000001174 15 1 0.000000678 -0.000003746 -0.000001110 16 1 -0.000005324 0.000000698 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033423 RMS 0.000008418 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022879 RMS 0.000003886 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10197 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10733 Eigenvalues --- 0.11016 0.12590 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26064 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40490 0.56157 Eigenvalues --- 0.56699 0.64385 Eigenvectors required to have negative eigenvalues: R2 R5 R1 R11 D6 1 -0.59269 -0.59261 0.16022 -0.15734 0.15624 D8 D32 D40 R13 R8 1 -0.15613 0.13975 -0.13972 0.13641 0.13640 RFO step: Lambda0=1.788940732D-10 Lambda=-1.89903996D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025290 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61116 -0.00001 0.00000 -0.00002 -0.00002 2.61114 R2 3.99614 -0.00001 0.00000 0.00012 0.00012 3.99626 R3 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R4 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R5 3.99642 0.00000 0.00000 -0.00016 -0.00016 3.99626 R6 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R7 2.04719 0.00000 0.00000 0.00000 0.00000 2.04720 R8 2.60742 -0.00002 0.00000 -0.00004 -0.00004 2.60738 R9 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R10 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R11 2.66655 0.00002 0.00000 0.00005 0.00005 2.66661 R12 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R13 2.60740 -0.00001 0.00000 -0.00002 -0.00002 2.60738 R14 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R15 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R16 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 A1 1.91784 0.00000 0.00000 0.00006 0.00006 1.91790 A2 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A3 2.10569 0.00000 0.00000 0.00005 0.00005 2.10574 A4 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A5 1.57227 0.00000 0.00000 -0.00019 -0.00019 1.57209 A6 1.99324 0.00000 0.00000 0.00000 0.00000 1.99325 A7 1.91796 0.00000 0.00000 -0.00006 -0.00006 1.91790 A8 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A9 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A10 1.56403 0.00000 0.00000 -0.00002 -0.00002 1.56401 A11 1.57183 0.00000 0.00000 0.00025 0.00025 1.57209 A12 1.99332 0.00000 0.00000 -0.00007 -0.00007 1.99325 A13 1.74405 0.00000 0.00000 -0.00004 -0.00004 1.74401 A14 1.78150 -0.00001 0.00000 -0.00015 -0.00015 1.78134 A15 1.52517 0.00000 0.00000 0.00020 0.00020 1.52537 A16 2.11110 0.00000 0.00000 0.00002 0.00002 2.11113 A17 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A18 1.97863 0.00000 0.00000 -0.00002 -0.00002 1.97862 A19 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A20 2.09683 0.00000 0.00000 0.00003 0.00003 2.09686 A21 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A22 2.10686 0.00000 0.00000 -0.00001 -0.00001 2.10684 A23 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A24 2.09683 0.00000 0.00000 0.00002 0.00002 2.09686 A25 1.74394 0.00000 0.00000 0.00007 0.00007 1.74401 A26 1.78132 0.00000 0.00000 0.00002 0.00002 1.78134 A27 1.52549 0.00000 0.00000 -0.00012 -0.00012 1.52537 A28 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A29 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A30 1.97860 0.00000 0.00000 0.00002 0.00002 1.97862 D1 0.00057 0.00000 0.00000 -0.00057 -0.00057 0.00000 D2 -1.77993 0.00000 0.00000 -0.00050 -0.00050 -1.78043 D3 1.78876 0.00000 0.00000 -0.00029 -0.00029 1.78847 D4 1.78096 0.00000 0.00000 -0.00053 -0.00053 1.78043 D5 0.00046 0.00000 0.00000 -0.00046 -0.00046 0.00000 D6 -2.71403 0.00000 0.00000 -0.00025 -0.00025 -2.71429 D7 -1.78807 0.00000 0.00000 -0.00040 -0.00040 -1.78847 D8 2.71461 0.00000 0.00000 -0.00032 -0.00032 2.71429 D9 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D10 -0.90931 0.00000 0.00000 0.00049 0.00049 -0.90882 D11 -3.08831 0.00000 0.00000 0.00045 0.00045 -3.08785 D12 1.21662 0.00000 0.00000 0.00046 0.00046 1.21709 D13 -3.05492 0.00000 0.00000 0.00048 0.00048 -3.05445 D14 1.04927 0.00000 0.00000 0.00044 0.00044 1.04971 D15 -0.92898 0.00000 0.00000 0.00045 0.00045 -0.92854 D16 1.23502 0.00000 0.00000 0.00047 0.00047 1.23549 D17 -0.94397 0.00000 0.00000 0.00043 0.00043 -0.94354 D18 -2.92223 0.00000 0.00000 0.00044 0.00044 -2.92179 D19 0.90830 0.00000 0.00000 0.00052 0.00052 0.90882 D20 3.08738 0.00000 0.00000 0.00047 0.00047 3.08785 D21 -1.21758 0.00000 0.00000 0.00049 0.00049 -1.21709 D22 3.05395 0.00000 0.00000 0.00050 0.00050 3.05445 D23 -1.05016 0.00000 0.00000 0.00045 0.00045 -1.04971 D24 0.92807 0.00000 0.00000 0.00047 0.00047 0.92854 D25 -1.23592 0.00000 0.00000 0.00042 0.00042 -1.23549 D26 0.94316 0.00000 0.00000 0.00038 0.00038 0.94354 D27 2.92139 0.00000 0.00000 0.00040 0.00040 2.92179 D28 -1.04054 0.00000 0.00000 -0.00015 -0.00015 -1.04069 D29 1.91893 0.00000 0.00000 -0.00022 -0.00022 1.91871 D30 -2.97165 0.00000 0.00000 0.00006 0.00006 -2.97159 D31 -0.01218 0.00000 0.00000 -0.00001 -0.00001 -0.01219 D32 0.58419 0.00000 0.00000 0.00006 0.00006 0.58425 D33 -2.73953 0.00000 0.00000 0.00000 0.00000 -2.73953 D34 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D35 2.96260 0.00000 0.00000 0.00002 0.00002 2.96261 D36 -2.96268 0.00000 0.00000 0.00007 0.00007 -2.96261 D37 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D38 1.04084 0.00000 0.00000 -0.00015 -0.00015 1.04069 D39 2.97167 0.00000 0.00000 -0.00007 -0.00007 2.97159 D40 -0.58420 0.00000 0.00000 -0.00005 -0.00005 -0.58425 D41 -1.91856 0.00000 0.00000 -0.00016 -0.00016 -1.91871 D42 0.01227 0.00000 0.00000 -0.00008 -0.00008 0.01219 D43 2.73959 0.00000 0.00000 -0.00006 -0.00006 2.73953 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000877 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-9.405753D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1147 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0828 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0833 -DE/DX = 0.0 ! ! R5 R(2,3) 2.1148 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0828 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0833 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3798 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0855 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4111 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0897 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3798 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0819 -DE/DX = 0.0 ! ! R16 R(6,14) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.8842 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.9013 -DE/DX = 0.0 ! ! A3 A(2,1,15) 120.6474 -DE/DX = 0.0 ! ! A4 A(6,1,7) 89.6111 -DE/DX = 0.0 ! ! A5 A(6,1,15) 90.0846 -DE/DX = 0.0 ! ! A6 A(7,1,15) 114.2045 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8912 -DE/DX = 0.0 ! ! A8 A(1,2,8) 120.9013 -DE/DX = 0.0 ! ! A9 A(1,2,16) 120.65 -DE/DX = 0.0 ! ! A10 A(3,2,8) 89.6123 -DE/DX = 0.0 ! ! A11 A(3,2,16) 90.0593 -DE/DX = 0.0 ! ! A12 A(8,2,16) 114.2087 -DE/DX = 0.0 ! ! A13 A(2,3,4) 99.9265 -DE/DX = 0.0 ! ! A14 A(2,3,9) 102.0723 -DE/DX = 0.0 ! ! A15 A(2,3,13) 87.3858 -DE/DX = 0.0 ! ! A16 A(4,3,9) 120.9573 -DE/DX = 0.0 ! ! A17 A(4,3,13) 121.7659 -DE/DX = 0.0 ! ! A18 A(9,3,13) 113.3673 -DE/DX = 0.0 ! ! A19 A(3,4,5) 120.7144 -DE/DX = 0.0 ! ! A20 A(3,4,10) 120.1394 -DE/DX = 0.0 ! ! A21 A(5,4,10) 118.3427 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.714 -DE/DX = 0.0 ! ! A23 A(4,5,11) 118.3422 -DE/DX = 0.0 ! ! A24 A(6,5,11) 120.1396 -DE/DX = 0.0 ! ! A25 A(1,6,5) 99.9203 -DE/DX = 0.0 ! ! A26 A(1,6,12) 102.0624 -DE/DX = 0.0 ! ! A27 A(1,6,14) 87.4041 -DE/DX = 0.0 ! ! A28 A(5,6,12) 120.9583 -DE/DX = 0.0 ! ! A29 A(5,6,14) 121.7662 -DE/DX = 0.0 ! ! A30 A(12,6,14) 113.3655 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0327 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -101.9825 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 102.4885 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 102.0415 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.0263 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) -155.5027 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -102.449 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) 155.5358 -DE/DX = 0.0 ! ! D9 D(15,1,2,16) 0.0068 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -52.0999 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -176.9469 -DE/DX = 0.0 ! ! D12 D(2,1,6,14) 69.7074 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -175.0342 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 60.1188 -DE/DX = 0.0 ! ! D15 D(7,1,6,14) -53.2269 -DE/DX = 0.0 ! ! D16 D(15,1,6,5) 70.7613 -DE/DX = 0.0 ! ! D17 D(15,1,6,12) -54.0857 -DE/DX = 0.0 ! ! D18 D(15,1,6,14) -167.4314 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 52.042 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 176.8938 -DE/DX = 0.0 ! ! D21 D(1,2,3,13) -69.7622 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 174.9784 -DE/DX = 0.0 ! ! D23 D(8,2,3,9) -60.1698 -DE/DX = 0.0 ! ! D24 D(8,2,3,13) 53.1742 -DE/DX = 0.0 ! ! D25 D(16,2,3,4) -70.8128 -DE/DX = 0.0 ! ! D26 D(16,2,3,9) 54.039 -DE/DX = 0.0 ! ! D27 D(16,2,3,13) 167.383 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -59.6185 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) 109.9468 -DE/DX = 0.0 ! ! D30 D(9,3,4,5) -170.263 -DE/DX = 0.0 ! ! D31 D(9,3,4,10) -0.6978 -DE/DX = 0.0 ! ! D32 D(13,3,4,5) 33.4714 -DE/DX = 0.0 ! ! D33 D(13,3,4,10) -156.9634 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -0.0004 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) 169.7442 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) -169.7493 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) -0.0047 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 59.6357 -DE/DX = 0.0 ! ! D39 D(4,5,6,12) 170.264 -DE/DX = 0.0 ! ! D40 D(4,5,6,14) -33.4721 -DE/DX = 0.0 ! ! D41 D(11,5,6,1) -109.9252 -DE/DX = 0.0 ! ! D42 D(11,5,6,12) 0.7031 -DE/DX = 0.0 ! ! D43 D(11,5,6,14) 156.967 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456761 -0.690170 -0.254207 2 6 0 -1.456187 0.691597 -0.253834 3 6 0 0.380462 1.410161 0.509592 4 6 0 1.260636 0.704830 -0.285151 5 6 0 1.259805 -0.706248 -0.285019 6 6 0 0.378809 -1.410380 0.509860 7 1 0 -1.984711 -1.246237 0.510317 8 1 0 -1.983324 1.247689 0.511232 9 1 0 0.267483 2.480639 0.400655 10 1 0 1.847155 1.221728 -1.044224 11 1 0 1.845657 -1.223971 -1.044048 12 1 0 0.264560 -2.480746 0.401154 13 1 0 0.064669 1.040444 1.480159 14 1 0 0.063466 -1.040112 1.480369 15 1 0 -1.293228 -1.242220 -1.171864 16 1 0 -1.292308 1.244050 -1.171189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381767 0.000000 3 C 2.893124 2.114813 0.000000 4 C 3.054706 2.717036 1.379788 0.000000 5 C 2.716788 3.054760 2.425662 1.411078 0.000000 6 C 2.114667 2.892879 2.820541 2.425649 1.379778 7 H 1.082792 2.149061 3.556753 3.869329 3.383937 8 H 2.149061 1.082792 2.369364 3.384110 3.869079 9 H 3.668227 2.569059 1.081922 2.147133 3.407506 10 H 3.898120 3.437706 2.145003 1.089670 2.153709 11 H 3.437260 3.898206 3.391054 2.153706 1.089672 12 H 2.568775 3.667934 3.894143 3.407503 2.147135 13 H 2.884060 2.332687 1.085549 2.158540 2.755927 14 H 2.332875 2.883682 2.654568 2.755921 2.158538 15 H 1.083327 2.146854 3.558603 3.331589 2.755311 16 H 2.146883 1.083329 2.377136 2.755602 3.332002 6 7 8 9 10 6 C 0.000000 7 H 2.369213 0.000000 8 H 3.555982 2.493927 0.000000 9 H 3.894143 4.355916 2.568759 0.000000 10 H 3.391048 4.815667 4.134330 2.483525 0.000000 11 H 2.144999 4.133796 4.815506 4.278076 2.445699 12 H 1.081921 2.568102 4.355035 4.961386 4.278088 13 H 2.654563 3.220165 2.275092 1.811249 3.095582 14 H 1.085554 2.275636 3.219101 3.688237 3.830279 15 H 2.377432 1.818763 3.083617 4.332241 3.993662 16 H 3.558730 3.083572 1.818806 2.536295 3.142109 11 12 13 14 15 11 H 0.000000 12 H 2.483538 0.000000 13 H 3.830289 3.688223 0.000000 14 H 3.095592 1.811234 2.080556 0.000000 15 H 3.141539 2.536737 3.753354 2.985935 0.000000 16 H 3.994260 4.332460 2.985379 3.753169 2.486270 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456762 0.690169 -0.254207 2 6 0 1.456186 -0.691598 -0.253834 3 6 0 -0.380463 -1.410161 0.509592 4 6 0 -1.260637 -0.704829 -0.285151 5 6 0 -1.259804 0.706249 -0.285019 6 6 0 -0.378807 1.410380 0.509860 7 1 0 1.984712 1.246235 0.510317 8 1 0 1.983323 -1.247691 0.511232 9 1 0 -0.267486 -2.480639 0.400655 10 1 0 -1.847156 -1.221726 -1.044224 11 1 0 -1.845656 1.223973 -1.044048 12 1 0 -0.264557 2.480746 0.401154 13 1 0 -0.064670 -1.040444 1.480159 14 1 0 -0.063465 1.040112 1.480369 15 1 0 1.293229 1.242219 -1.171864 16 1 0 1.292307 -1.244051 -1.171189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991126 3.8661875 2.4556421 1|1| IMPERIAL COLLEGE-CHWS-149|FTS|RPM6|ZDO|C6H10|JS5515|08-Feb-2018|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid=u ltrafine pop=full||Title Card Required||0,1|C,-1.456761,-0.69017,-0.25 4207|C,-1.456187,0.691597,-0.253834|C,0.380462,1.410161,0.509592|C,1.2 60636,0.70483,-0.285151|C,1.259805,-0.706248,-0.285019|C,0.378809,-1.4 1038,0.50986|H,-1.984711,-1.246237,0.510317|H,-1.983324,1.247689,0.511 232|H,0.267483,2.480639,0.400655|H,1.847155,1.221728,-1.044224|H,1.845 657,-1.223971,-1.044048|H,0.26456,-2.480746,0.401154|H,0.064669,1.0404 44,1.480159|H,0.063466,-1.040112,1.480369|H,-1.293228,-1.24222,-1.1718 64|H,-1.292308,1.24405,-1.171189||Version=EM64W-G09RevD.01|State=1-A|H F=0.1128602|RMSD=7.717e-009|RMSF=8.418e-006|Dipole=-0.2091426,0.000038 7,0.0581361|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C6H10)]||@ IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 15:04:09 2018. 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515EX1TSJMOL.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.456761,-0.69017,-0.254207 C,0,-1.456187,0.691597,-0.253834 C,0,0.380462,1.410161,0.509592 C,0,1.260636,0.70483,-0.285151 C,0,1.259805,-0.706248,-0.285019 C,0,0.378809,-1.41038,0.50986 H,0,-1.984711,-1.246237,0.510317 H,0,-1.983324,1.247689,0.511232 H,0,0.267483,2.480639,0.400655 H,0,1.847155,1.221728,-1.044224 H,0,1.845657,-1.223971,-1.044048 H,0,0.26456,-2.480746,0.401154 H,0,0.064669,1.040444,1.480159 H,0,0.063466,-1.040112,1.480369 H,0,-1.293228,-1.24222,-1.171864 H,0,-1.292308,1.24405,-1.171189 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1147 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0828 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0833 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.1148 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0833 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0855 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4111 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0897 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3798 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.8842 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.9013 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 120.6474 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 89.6111 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 90.0846 calculate D2E/DX2 analytically ! ! A6 A(7,1,15) 114.2045 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.8912 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 120.9013 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 120.65 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 89.6123 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 90.0593 calculate D2E/DX2 analytically ! ! A12 A(8,2,16) 114.2087 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 99.9265 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 102.0723 calculate D2E/DX2 analytically ! ! A15 A(2,3,13) 87.3858 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 120.9573 calculate D2E/DX2 analytically ! ! A17 A(4,3,13) 121.7659 calculate D2E/DX2 analytically ! ! A18 A(9,3,13) 113.3673 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 120.7144 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 120.1394 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 118.3427 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.714 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 118.3422 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 120.1396 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 99.9203 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 102.0624 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 87.4041 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 120.9583 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 121.7662 calculate D2E/DX2 analytically ! ! A30 A(12,6,14) 113.3655 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0327 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -101.9825 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 102.4885 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 102.0415 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.0263 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) -155.5027 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) -102.449 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,8) 155.5358 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,16) 0.0068 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -52.0999 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -176.9469 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,14) 69.7074 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -175.0342 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 60.1188 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,14) -53.2269 calculate D2E/DX2 analytically ! ! D16 D(15,1,6,5) 70.7613 calculate D2E/DX2 analytically ! ! D17 D(15,1,6,12) -54.0857 calculate D2E/DX2 analytically ! ! D18 D(15,1,6,14) -167.4314 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 52.042 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) 176.8938 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,13) -69.7622 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 174.9784 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,9) -60.1698 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,13) 53.1742 calculate D2E/DX2 analytically ! ! D25 D(16,2,3,4) -70.8128 calculate D2E/DX2 analytically ! ! D26 D(16,2,3,9) 54.039 calculate D2E/DX2 analytically ! ! D27 D(16,2,3,13) 167.383 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -59.6185 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,10) 109.9468 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,5) -170.263 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,10) -0.6978 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,5) 33.4714 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,10) -156.9634 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) -0.0004 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,11) 169.7442 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,6) -169.7493 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,11) -0.0047 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 59.6357 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,12) 170.264 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,14) -33.4721 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,1) -109.9252 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,12) 0.7031 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,14) 156.967 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 -1.456761 -0.690170 -0.254207 2 6 0 -1.456187 0.691597 -0.253834 3 6 0 0.380462 1.410161 0.509592 4 6 0 1.260636 0.704830 -0.285151 5 6 0 1.259805 -0.706248 -0.285019 6 6 0 0.378809 -1.410380 0.509860 7 1 0 -1.984711 -1.246237 0.510317 8 1 0 -1.983324 1.247689 0.511232 9 1 0 0.267483 2.480639 0.400655 10 1 0 1.847155 1.221728 -1.044224 11 1 0 1.845657 -1.223971 -1.044048 12 1 0 0.264560 -2.480746 0.401154 13 1 0 0.064669 1.040444 1.480159 14 1 0 0.063466 -1.040112 1.480369 15 1 0 -1.293228 -1.242220 -1.171864 16 1 0 -1.292308 1.244050 -1.171189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381767 0.000000 3 C 2.893124 2.114813 0.000000 4 C 3.054706 2.717036 1.379788 0.000000 5 C 2.716788 3.054760 2.425662 1.411078 0.000000 6 C 2.114667 2.892879 2.820541 2.425649 1.379778 7 H 1.082792 2.149061 3.556753 3.869329 3.383937 8 H 2.149061 1.082792 2.369364 3.384110 3.869079 9 H 3.668227 2.569059 1.081922 2.147133 3.407506 10 H 3.898120 3.437706 2.145003 1.089670 2.153709 11 H 3.437260 3.898206 3.391054 2.153706 1.089672 12 H 2.568775 3.667934 3.894143 3.407503 2.147135 13 H 2.884060 2.332687 1.085549 2.158540 2.755927 14 H 2.332875 2.883682 2.654568 2.755921 2.158538 15 H 1.083327 2.146854 3.558603 3.331589 2.755311 16 H 2.146883 1.083329 2.377136 2.755602 3.332002 6 7 8 9 10 6 C 0.000000 7 H 2.369213 0.000000 8 H 3.555982 2.493927 0.000000 9 H 3.894143 4.355916 2.568759 0.000000 10 H 3.391048 4.815667 4.134330 2.483525 0.000000 11 H 2.144999 4.133796 4.815506 4.278076 2.445699 12 H 1.081921 2.568102 4.355035 4.961386 4.278088 13 H 2.654563 3.220165 2.275092 1.811249 3.095582 14 H 1.085554 2.275636 3.219101 3.688237 3.830279 15 H 2.377432 1.818763 3.083617 4.332241 3.993662 16 H 3.558730 3.083572 1.818806 2.536295 3.142109 11 12 13 14 15 11 H 0.000000 12 H 2.483538 0.000000 13 H 3.830289 3.688223 0.000000 14 H 3.095592 1.811234 2.080556 0.000000 15 H 3.141539 2.536737 3.753354 2.985935 0.000000 16 H 3.994260 4.332460 2.985379 3.753169 2.486270 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456762 0.690169 -0.254207 2 6 0 1.456186 -0.691598 -0.253834 3 6 0 -0.380463 -1.410161 0.509592 4 6 0 -1.260637 -0.704829 -0.285151 5 6 0 -1.259804 0.706249 -0.285019 6 6 0 -0.378807 1.410380 0.509860 7 1 0 1.984712 1.246235 0.510317 8 1 0 1.983323 -1.247691 0.511232 9 1 0 -0.267486 -2.480639 0.400655 10 1 0 -1.847156 -1.221726 -1.044224 11 1 0 -1.845656 1.223973 -1.044048 12 1 0 -0.264557 2.480746 0.401154 13 1 0 -0.064670 -1.040444 1.480159 14 1 0 -0.063465 1.040112 1.480369 15 1 0 1.293229 1.242219 -1.171864 16 1 0 1.292307 -1.244051 -1.171189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991126 3.8661875 2.4556421 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.752880830775 1.304229544114 -0.480381898629 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.751793372199 -1.306931664199 -0.479677030782 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.718971673131 -2.664817170163 0.962989031942 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.382258075715 -1.331932991723 -0.538857584085 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.380684899065 1.334617978758 -0.538608140236 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -0.715842330587 2.665232863113 0.963495478546 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.750562851644 2.355042832713 0.964359083389 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.747936827648 -2.357794300201 0.966088182800 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -0.505474439309 -4.687727646765 0.757127936204 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -3.490619388342 -2.308727480614 -1.973297668953 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -3.487783700928 2.312973829868 -1.972965077154 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -0.499940874909 4.687931237207 0.758070909545 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -0.122208651091 -1.966153923304 2.797094855559 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -0.119931161122 1.965527118426 2.797491698047 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.443849348087 2.347453181921 -2.214502312555 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 2.442105841464 -2.350916208651 -2.213226747415 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 144.0468457517 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\js5515EX1TSJMOL.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) = 0.112860189089 A.U. after 2 cycles NFock= 1 Conv=0.88D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-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=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.97D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.71D-09 Max=4.85D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46228 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75184 1 1 C 1S 0.27705 0.50620 -0.11927 -0.12807 -0.40899 2 1PX -0.04596 0.04479 0.03279 -0.05734 -0.03708 3 1PY -0.06283 -0.14403 -0.08521 0.08315 -0.27843 4 1PZ 0.01258 -0.00506 -0.01093 0.06219 0.00328 5 2 C 1S 0.27703 0.50616 0.11944 -0.12796 0.40902 6 1PX -0.04590 0.04490 -0.03285 -0.05742 0.03682 7 1PY 0.06288 0.14401 -0.08512 -0.08314 -0.27844 8 1PZ 0.01254 -0.00513 0.01092 0.06220 -0.00311 9 3 C 1S 0.34933 -0.08937 0.47059 0.36868 -0.04140 10 1PX -0.04141 0.11781 -0.05602 0.05844 0.16476 11 1PY 0.09849 -0.03989 -0.01108 -0.08499 -0.02313 12 1PZ -0.05783 0.03548 -0.05755 0.12101 0.05070 13 4 C 1S 0.42077 -0.30407 0.28781 -0.26962 -0.18315 14 1PX 0.08921 0.01580 0.08299 0.14977 0.01607 15 1PY 0.06847 -0.06942 -0.20472 -0.20405 0.12119 16 1PZ 0.05900 -0.01163 0.06468 0.17736 -0.00871 17 5 C 1S 0.42079 -0.30398 -0.28786 -0.26959 0.18323 18 1PX 0.08914 0.01591 -0.08322 0.15000 -0.01599 19 1PY -0.06857 0.06947 -0.20460 0.20386 0.12110 20 1PZ 0.05899 -0.01160 -0.06471 0.17741 0.00871 21 6 C 1S 0.34938 -0.08923 -0.47058 0.36870 0.04128 22 1PX -0.04153 0.11785 0.05604 0.05850 -0.16479 23 1PY -0.09843 0.03975 -0.01117 0.08490 -0.02301 24 1PZ -0.05786 0.03546 0.05757 0.12103 -0.05067 25 7 H 1S 0.11321 0.21070 -0.07930 -0.01909 -0.28971 26 8 H 1S 0.11320 0.21067 0.07936 -0.01901 0.28971 27 9 H 1S 0.12143 -0.01633 0.22681 0.21651 0.00728 28 10 H 1S 0.13872 -0.12365 0.13518 -0.18305 -0.11909 29 11 H 1S 0.13873 -0.12361 -0.13520 -0.18304 0.11912 30 12 H 1S 0.12146 -0.01625 -0.22680 0.21653 -0.00740 31 13 H 1S 0.16152 -0.00776 0.17526 0.23629 0.03397 32 14 H 1S 0.16153 -0.00772 -0.17523 0.23629 -0.03396 33 15 H 1S 0.11893 0.19664 -0.08203 -0.05947 -0.27195 34 16 H 1S 0.11892 0.19662 0.08212 -0.05936 0.27197 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 -0.14378 0.01029 -0.00302 -0.02072 0.02211 2 1PX -0.03183 0.00563 0.20029 -0.10977 -0.11595 3 1PY -0.09368 0.09562 0.04470 0.19076 -0.56135 4 1PZ 0.04986 -0.13626 0.42612 -0.22205 -0.02971 5 2 C 1S 0.14379 0.01041 -0.00307 -0.02076 0.02205 6 1PX 0.03183 0.00557 0.20017 -0.10995 -0.11545 7 1PY -0.09363 -0.09578 -0.04460 -0.19077 0.56146 8 1PZ -0.04958 -0.13630 0.42621 -0.22196 -0.03006 9 3 C 1S -0.23983 0.06005 -0.00917 -0.00423 0.02876 10 1PX -0.14981 -0.01571 0.08302 0.24091 0.00974 11 1PY 0.11934 -0.34617 -0.09879 -0.04833 -0.04942 12 1PZ -0.25296 -0.15544 0.15888 0.30681 0.14773 13 4 C 1S 0.28062 0.00141 0.02502 -0.01989 -0.01984 14 1PX -0.07058 -0.13043 -0.20761 -0.18632 -0.14037 15 1PY -0.16653 -0.29716 0.03816 0.28623 -0.05520 16 1PZ -0.11739 -0.23170 -0.13226 -0.16011 -0.07094 17 5 C 1S -0.28059 0.00133 0.02509 -0.01991 -0.01971 18 1PX 0.07033 -0.13005 -0.20769 -0.18665 -0.14016 19 1PY -0.16675 0.29732 -0.03784 -0.28599 0.05539 20 1PZ 0.11740 -0.23160 -0.13236 -0.16015 -0.07071 21 6 C 1S 0.23978 0.06014 -0.00928 -0.00421 0.02879 22 1PX 0.14997 -0.01530 0.08317 0.24094 0.00971 23 1PY 0.11901 0.34627 0.09868 0.04803 0.04864 24 1PZ 0.25309 -0.15527 0.15875 0.30685 0.14796 25 7 H 1S -0.07761 -0.02119 0.28217 -0.07455 -0.25519 26 8 H 1S 0.07769 -0.02117 0.28216 -0.07459 -0.25521 27 9 H 1S -0.18746 0.26310 0.05772 0.03524 0.03416 28 10 H 1S 0.25960 0.24396 0.13825 0.04723 0.10227 29 11 H 1S -0.25962 0.24389 0.13835 0.04721 0.10218 30 12 H 1S 0.18737 0.26316 0.05771 0.03529 0.03361 31 13 H 1S -0.24390 -0.14810 0.10470 0.23685 0.10512 32 14 H 1S 0.24397 -0.14801 0.10455 0.23687 0.10543 33 15 H 1S -0.12481 0.11906 -0.24207 0.19873 -0.17007 34 16 H 1S 0.12465 0.11920 -0.24212 0.19870 -0.17009 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46228 -0.46105 -0.44023 -0.42925 1 1 C 1S -0.02233 -0.01004 0.00112 0.00356 0.00033 2 1PX -0.00042 -0.30353 -0.11870 0.16841 0.15845 3 1PY -0.00394 -0.03400 0.00192 -0.10873 0.00101 4 1PZ -0.04552 0.18901 -0.27021 -0.04911 0.37578 5 2 C 1S 0.02236 -0.01005 -0.00106 0.00359 -0.00034 6 1PX 0.00012 -0.30292 0.11965 0.16839 -0.15864 7 1PY -0.00310 0.03436 0.00175 0.10855 0.00092 8 1PZ 0.04544 0.19012 0.26947 -0.04945 -0.37572 9 3 C 1S 0.05076 0.00691 -0.05271 0.00571 -0.01052 10 1PX -0.08716 0.31307 0.11316 -0.07428 0.10616 11 1PY 0.48473 -0.04655 0.01151 -0.32978 0.05710 12 1PZ 0.11775 -0.22565 0.29520 -0.03706 0.23679 13 4 C 1S 0.06366 -0.02294 0.06559 0.04700 0.02025 14 1PX 0.14271 0.28421 -0.25182 -0.04233 -0.14713 15 1PY 0.00388 0.18459 -0.02585 0.38708 0.00520 16 1PZ 0.20126 -0.27661 -0.20618 0.19825 -0.13776 17 5 C 1S -0.06369 -0.02323 -0.06555 0.04691 -0.02032 18 1PX -0.14284 0.28510 0.25052 -0.04235 0.14723 19 1PY 0.00422 -0.18500 -0.02497 -0.38708 0.00556 20 1PZ -0.20138 -0.27579 0.20720 0.19859 0.13742 21 6 C 1S -0.05072 0.00714 0.05267 0.00576 0.01052 22 1PX 0.08775 0.31273 -0.11448 -0.07420 -0.10587 23 1PY 0.48467 0.04617 0.01124 0.33004 0.05671 24 1PZ -0.11750 -0.22691 -0.29417 -0.03765 -0.23674 25 7 H 1S -0.03518 -0.02548 -0.20542 -0.00872 0.28236 26 8 H 1S 0.03476 -0.02451 0.20550 -0.00896 -0.28241 27 9 H 1S -0.34734 0.08486 -0.05408 0.26960 -0.06279 28 10 H 1S -0.12686 -0.05388 0.27285 -0.22224 0.16210 29 11 H 1S 0.12700 -0.05503 -0.27238 -0.22273 -0.16176 30 12 H 1S 0.34736 0.08502 0.05348 0.26979 0.06235 31 13 H 1S 0.18676 -0.09084 0.20071 -0.15824 0.18464 32 14 H 1S -0.18664 -0.09167 -0.20017 -0.15875 -0.18439 33 15 H 1S 0.02437 -0.09127 0.20002 -0.03144 -0.27944 34 16 H 1S -0.02460 -0.09213 -0.19959 -0.03119 0.27940 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S 0.02521 -0.07526 -0.04532 -0.07016 0.05850 2 1PX 0.22015 0.47620 0.21377 0.48722 -0.34843 3 1PY 0.02209 -0.10037 -0.04223 -0.07059 0.05650 4 1PZ -0.10981 -0.18536 -0.09078 -0.19711 0.14654 5 2 C 1S -0.02591 -0.07498 -0.04540 0.07006 -0.05845 6 1PX -0.21576 0.47842 0.21445 -0.48711 0.34848 7 1PY 0.02332 0.09963 0.04207 -0.06998 0.05610 8 1PZ 0.10813 -0.18625 -0.09094 0.19694 -0.14642 9 3 C 1S 0.05774 0.04419 0.08130 -0.01817 0.04925 10 1PX 0.46829 0.03307 0.47990 0.03048 0.34799 11 1PY 0.15996 0.03749 0.14442 -0.00637 0.09799 12 1PZ -0.26424 0.04378 -0.28364 -0.02169 -0.17988 13 4 C 1S 0.00045 -0.00636 0.00424 0.01677 0.05366 14 1PX 0.20821 0.34081 -0.22876 -0.34373 -0.30369 15 1PY 0.03527 0.02149 -0.04721 -0.00913 -0.00274 16 1PZ -0.25552 -0.29545 0.20889 0.29262 0.29854 17 5 C 1S -0.00051 -0.00637 0.00426 -0.01676 -0.05368 18 1PX -0.20495 0.34276 -0.22903 0.34351 0.30371 19 1PY 0.03527 -0.02216 0.04746 -0.00943 -0.00306 20 1PZ 0.25271 -0.29780 0.20916 -0.29238 -0.29855 21 6 C 1S -0.05732 0.04474 0.08128 0.01825 -0.04926 22 1PX -0.46771 0.03735 0.47973 -0.02995 -0.34795 23 1PY 0.16009 -0.03900 -0.14491 -0.00649 0.09839 24 1PZ 0.26461 0.04127 -0.28367 0.02135 0.17996 25 7 H 1S 0.05216 -0.01035 -0.04860 0.04306 0.00078 26 8 H 1S -0.05219 -0.00981 -0.04849 -0.04304 -0.00081 27 9 H 1S -0.04135 -0.00855 -0.00710 -0.00184 0.02126 28 10 H 1S 0.05376 0.00641 0.03355 -0.01095 -0.00100 29 11 H 1S -0.05369 0.00689 0.03354 0.01100 0.00101 30 12 H 1S 0.04127 -0.00890 -0.00709 0.00187 -0.02128 31 13 H 1S 0.00706 0.09703 -0.01198 -0.07277 -0.01733 32 14 H 1S -0.00616 0.09706 -0.01206 0.07274 0.01733 33 15 H 1S 0.07553 -0.02381 -0.04273 0.03123 -0.00193 34 16 H 1S -0.07582 -0.02319 -0.04276 -0.03131 0.00195 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20970 0.21010 0.21629 1 1 C 1S -0.01088 0.00309 -0.20527 -0.02417 0.01614 2 1PX 0.00024 -0.01144 0.06777 -0.17256 -0.00052 3 1PY 0.02360 0.00180 0.62737 -0.02368 0.01624 4 1PZ -0.00048 -0.00453 -0.02771 -0.39919 -0.04773 5 2 C 1S 0.01089 0.00309 0.20509 -0.02569 0.01627 6 1PX -0.00021 -0.01141 -0.06852 -0.17182 -0.00047 7 1PY 0.02360 -0.00192 0.62761 0.01893 -0.01618 8 1PZ 0.00049 -0.00453 0.02435 -0.39941 -0.04768 9 3 C 1S 0.03958 -0.14405 -0.02933 -0.01854 0.14545 10 1PX -0.12990 0.22016 0.00114 0.00915 -0.10921 11 1PY 0.22601 -0.08947 0.00175 -0.04000 0.40405 12 1PZ -0.02704 0.31186 -0.00557 -0.01832 0.07979 13 4 C 1S 0.14337 0.07217 -0.00613 0.02411 -0.24214 14 1PX -0.05684 0.29665 -0.00659 0.00117 -0.07229 15 1PY 0.56925 -0.06246 -0.03710 -0.01707 0.15081 16 1PZ -0.04733 0.29518 0.00641 0.00455 -0.06975 17 5 C 1S -0.14335 0.07216 0.00633 0.02408 -0.24184 18 1PX 0.05750 0.29673 0.00664 0.00117 -0.07222 19 1PY 0.56918 0.06211 -0.03696 0.01740 -0.15060 20 1PZ 0.04742 0.29523 -0.00629 0.00461 -0.06959 21 6 C 1S -0.03958 -0.14406 0.02909 -0.01879 0.14526 22 1PX 0.13016 0.22029 -0.00102 0.00923 -0.10944 23 1PY 0.22589 0.08915 0.00210 0.03997 -0.40392 24 1PZ 0.02706 0.31190 0.00545 -0.01828 0.08007 25 7 H 1S -0.00909 0.00540 -0.16391 0.41306 0.02801 26 8 H 1S 0.00906 0.00535 0.16699 0.41177 0.02794 27 9 H 1S 0.24690 0.04555 0.02648 -0.02835 0.29815 28 10 H 1S 0.11077 0.31073 -0.01454 -0.02072 0.16616 29 11 H 1S -0.11081 0.31074 0.01447 -0.02084 0.16613 30 12 H 1S -0.24694 0.04556 -0.02668 -0.02814 0.29830 31 13 H 1S -0.07518 -0.20581 0.01972 0.03857 -0.28595 32 14 H 1S 0.07521 -0.20584 -0.01937 0.03868 -0.28620 33 15 H 1S -0.00327 -0.00744 -0.16802 -0.36512 -0.06334 34 16 H 1S 0.00330 -0.00749 0.16528 -0.36633 -0.06336 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.00718 -0.08896 0.09910 -0.47077 -0.02680 2 1PX -0.01919 -0.03849 0.02255 -0.13199 0.00499 3 1PY 0.00766 0.02380 0.06794 0.03110 0.04030 4 1PZ 0.00281 -0.01452 -0.01957 -0.06227 0.02911 5 2 C 1S 0.00710 0.08900 0.09931 0.47078 0.02689 6 1PX 0.01920 0.03850 0.02245 0.13197 -0.00493 7 1PY 0.00770 0.02375 -0.06789 0.03101 0.04022 8 1PZ -0.00270 0.01451 -0.01958 0.06234 -0.02913 9 3 C 1S 0.21329 0.16680 0.39965 0.00821 0.18658 10 1PX -0.23192 0.01945 0.04575 -0.01073 0.05073 11 1PY 0.03871 0.11580 -0.14266 -0.01530 -0.36972 12 1PZ -0.34143 0.15122 0.14478 0.01120 -0.00765 13 4 C 1S -0.35216 -0.34025 -0.00634 0.07386 0.15165 14 1PX -0.24858 0.13164 -0.05828 -0.04257 0.07875 15 1PY 0.03122 -0.05543 0.03318 -0.00483 0.28426 16 1PZ -0.17389 0.15567 -0.08051 -0.07042 0.10155 17 5 C 1S 0.35240 0.34023 -0.00620 -0.07365 -0.15122 18 1PX 0.24868 -0.13167 -0.05828 0.04253 -0.07852 19 1PY 0.03105 -0.05525 -0.03319 -0.00473 0.28472 20 1PZ 0.17396 -0.15567 -0.08050 0.07037 -0.10170 21 6 C 1S -0.21348 -0.16687 0.39967 -0.00838 -0.18661 22 1PX 0.23206 -0.01932 0.04598 0.01079 -0.05097 23 1PY 0.03874 0.11580 0.14269 -0.01535 -0.36980 24 1PZ 0.34133 -0.15121 0.14486 -0.01117 0.00792 25 7 H 1S 0.00309 0.07165 -0.07821 0.40770 -0.02323 26 8 H 1S -0.00312 -0.07167 -0.07824 -0.40775 0.02313 27 9 H 1S -0.14868 0.00144 -0.38437 -0.00002 -0.43415 28 10 H 1S 0.04815 0.39980 -0.05173 -0.11438 0.10997 29 11 H 1S -0.04834 -0.39976 -0.05176 0.11412 -0.11055 30 12 H 1S 0.14844 -0.00135 -0.38448 0.00016 0.43431 31 13 H 1S 0.20156 -0.31414 -0.32120 0.00309 -0.02482 32 14 H 1S -0.20124 0.31417 -0.32123 -0.00301 0.02452 33 15 H 1S 0.00448 0.03594 -0.10343 0.25306 0.01885 34 16 H 1S -0.00431 -0.03599 -0.10360 -0.25302 -0.01892 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S -0.04525 0.10532 -0.35991 -0.06466 2 1PX -0.00382 -0.16438 -0.05137 0.01039 3 1PY -0.03322 -0.00704 -0.27284 -0.01610 4 1PZ 0.00750 -0.45082 0.05043 -0.00111 5 2 C 1S -0.04497 -0.10981 -0.35849 0.06490 6 1PX -0.00374 0.16367 -0.05315 -0.01036 7 1PY 0.03325 -0.00350 0.27301 -0.01628 8 1PZ 0.00743 0.45149 0.04457 0.00109 9 3 C 1S 0.09254 -0.00050 0.10159 -0.31172 10 1PX -0.12669 0.00492 0.04620 -0.02357 11 1PY -0.14339 -0.02433 0.01139 -0.08960 12 1PZ -0.22873 -0.01007 0.05698 -0.17366 13 4 C 1S -0.29807 0.01274 0.01750 -0.06279 14 1PX 0.06827 0.01008 -0.03851 0.19802 15 1PY 0.24359 0.02361 -0.01509 0.05193 16 1PZ 0.12826 0.01382 -0.02863 0.26129 17 5 C 1S -0.29831 -0.01254 0.01770 0.06276 18 1PX 0.06789 -0.01055 -0.03855 -0.19791 19 1PY -0.24330 0.02380 0.01488 0.05219 20 1PZ 0.12815 -0.01418 -0.02869 -0.26125 21 6 C 1S 0.09224 0.00188 0.10182 0.31161 22 1PX -0.12658 -0.00435 0.04623 0.02341 23 1PY 0.14306 -0.02441 -0.01120 -0.08963 24 1PZ -0.22872 0.01079 0.05691 0.17356 25 7 H 1S 0.04095 0.27313 0.32972 0.05581 26 8 H 1S 0.04078 -0.26903 0.33308 -0.05606 27 9 H 1S -0.19948 -0.02481 -0.06143 0.10422 28 10 H 1S 0.39642 0.01062 -0.05130 0.28378 29 11 H 1S 0.39635 -0.01126 -0.05142 -0.28371 30 12 H 1S -0.19886 0.02390 -0.06183 -0.10418 31 13 H 1S 0.17199 0.01515 -0.12837 0.38447 32 14 H 1S 0.17206 -0.01681 -0.12839 -0.38430 33 15 H 1S 0.04576 -0.42394 0.37693 0.05659 34 16 H 1S 0.04556 0.42867 0.37153 -0.05684 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.01113 1.02286 3 1PY 0.05837 0.00966 1.02274 4 1PZ -0.00609 0.03903 -0.00815 1.11571 5 2 C 1S 0.30557 -0.07415 -0.49429 0.03041 1.11901 6 1PX -0.07379 0.66165 -0.05241 -0.22478 0.01111 7 1PY 0.49436 0.05115 -0.64642 -0.01976 -0.05838 8 1PZ 0.03015 -0.22467 0.02042 0.19352 -0.00606 9 3 C 1S -0.00427 0.03245 -0.00094 -0.01398 0.01372 10 1PX 0.00868 0.00869 0.02250 -0.00303 0.10900 11 1PY -0.00409 0.00739 0.01016 -0.00282 0.04819 12 1PZ -0.01254 0.01817 -0.01456 -0.00980 -0.06668 13 4 C 1S -0.00625 0.01330 -0.00013 -0.00548 -0.00181 14 1PX -0.03934 0.21612 -0.02945 -0.08630 -0.02102 15 1PY -0.00577 0.02308 -0.00578 -0.01105 -0.00428 16 1PZ 0.02948 -0.17250 0.02473 0.06741 0.02367 17 5 C 1S -0.00181 0.00221 -0.00068 0.00572 -0.00624 18 1PX -0.02101 -0.00773 -0.02387 -0.00273 -0.03932 19 1PY 0.00430 -0.00047 0.00600 0.00784 0.00581 20 1PZ 0.02367 0.01324 0.02095 0.00325 0.02948 21 6 C 1S 0.01374 -0.13452 0.01951 0.04807 -0.00427 22 1PX 0.10899 -0.39964 0.08601 0.17386 0.00869 23 1PY -0.04831 0.14924 -0.01746 -0.05809 0.00408 24 1PZ -0.06671 0.22199 -0.05004 -0.09432 -0.01255 25 7 H 1S 0.55473 0.38413 0.39859 0.59499 -0.00971 26 8 H 1S -0.00971 0.01900 0.01499 -0.01896 0.55474 27 9 H 1S 0.00903 0.00541 -0.01367 -0.00213 -0.00498 28 10 H 1S 0.00346 -0.00329 0.00007 0.00161 0.00421 29 11 H 1S 0.00421 -0.02530 0.00144 0.00861 0.00346 30 12 H 1S -0.00498 0.00255 0.00106 -0.00025 0.00903 31 13 H 1S -0.00851 0.05383 -0.00737 -0.01925 0.00532 32 14 H 1S 0.00531 -0.02223 -0.00134 0.01235 -0.00851 33 15 H 1S 0.55444 -0.14424 0.39638 -0.69523 -0.00744 34 16 H 1S -0.00745 0.01685 0.01202 0.00264 0.55445 6 7 8 9 10 6 1PX 1.02284 7 1PY -0.00964 1.02277 8 1PZ 0.03900 0.00816 1.11573 9 3 C 1S -0.13453 -0.01935 0.04802 1.12398 10 1PX -0.39996 -0.08558 0.17379 0.03117 0.98520 11 1PY -0.14888 -0.01721 0.05785 -0.03051 0.00298 12 1PZ 0.22199 0.04978 -0.09424 0.03544 0.02439 13 4 C 1S 0.00221 0.00068 0.00571 0.29853 -0.33384 14 1PX -0.00766 0.02390 -0.00271 0.36395 0.19680 15 1PY 0.00050 0.00597 -0.00784 -0.23908 0.30650 16 1PZ 0.01319 -0.02097 0.00323 0.25173 -0.62755 17 5 C 1S 0.01331 0.00012 -0.00548 -0.00276 0.00240 18 1PX 0.21622 0.02919 -0.08627 0.00709 0.00220 19 1PY -0.02332 -0.00578 0.01113 0.00748 -0.02565 20 1PZ -0.17258 -0.02452 0.06740 -0.01580 0.02079 21 6 C 1S 0.03244 0.00090 -0.01398 -0.03375 -0.04140 22 1PX 0.00863 -0.02250 -0.00304 -0.04137 -0.22932 23 1PY -0.00736 0.01019 0.00282 0.02948 0.07237 24 1PZ 0.01817 0.01454 -0.00978 0.01851 0.12799 25 7 H 1S 0.01904 -0.01501 -0.01896 0.00898 0.03443 26 8 H 1S 0.38359 -0.39859 0.59534 -0.00044 0.02488 27 9 H 1S 0.00258 -0.00106 -0.00025 0.55287 0.07229 28 10 H 1S -0.02531 -0.00141 0.00860 -0.01270 0.01419 29 11 H 1S -0.00330 -0.00006 0.00160 0.03982 -0.05910 30 12 H 1S 0.00545 0.01366 -0.00215 0.01343 0.01323 31 13 H 1S -0.02226 0.00136 0.01237 0.55217 0.24698 32 14 H 1S 0.05383 0.00731 -0.01923 0.00452 0.00087 33 15 H 1S 0.01683 -0.01203 0.00265 0.00881 0.03339 34 16 H 1S -0.14447 -0.39666 -0.69500 0.00667 0.01392 11 12 13 14 15 11 1PY 1.08811 12 1PZ 0.04792 1.07118 13 4 C 1S 0.25634 -0.27034 1.10056 14 1PX 0.34401 -0.51646 -0.05279 1.00958 15 1PY -0.06695 0.18107 -0.02896 0.02692 0.99305 16 1PZ 0.12811 0.07689 -0.03462 0.00525 0.02303 17 5 C 1S -0.01311 -0.00890 0.28491 -0.01629 0.48758 18 1PX 0.01877 0.01478 -0.01686 0.36981 -0.01416 19 1PY 0.01553 -0.00070 -0.48757 0.01300 -0.64803 20 1PZ -0.00115 -0.01489 0.03083 -0.24242 0.01657 21 6 C 1S -0.02943 0.01851 -0.00276 0.00708 -0.00748 22 1PX -0.07210 0.12793 0.00242 0.00221 0.02566 23 1PY 0.02695 -0.04464 0.01311 -0.01875 0.01552 24 1PZ 0.04452 -0.11509 -0.00890 0.01476 0.00069 25 7 H 1S 0.01417 -0.02081 0.00204 0.00865 0.00211 26 8 H 1S 0.00038 -0.01252 0.00801 -0.03159 -0.00793 27 9 H 1S -0.80676 -0.10570 -0.01343 -0.01603 0.00253 28 10 H 1S -0.00703 0.02011 0.56720 -0.42575 -0.37977 29 11 H 1S 0.02672 -0.02001 -0.01954 0.00765 -0.01995 30 12 H 1S 0.00995 -0.00218 0.04892 -0.00304 0.06705 31 13 H 1S 0.30629 0.70774 0.00167 -0.02993 0.00609 32 14 H 1S 0.01640 0.00242 -0.01653 0.03880 -0.01710 33 15 H 1S 0.01338 -0.01840 0.00161 0.00248 -0.00098 34 16 H 1S 0.00271 -0.01082 0.00072 -0.02826 -0.00428 16 17 18 19 20 16 1PZ 1.05070 17 5 C 1S 0.03093 1.10056 18 1PX -0.24247 -0.05276 1.00953 19 1PY -0.01646 0.02903 -0.02694 0.99313 20 1PZ 0.31149 -0.03461 0.00521 -0.02305 1.05070 21 6 C 1S -0.01580 0.29853 0.36423 0.23860 0.25178 22 1PX 0.02079 -0.33415 0.19602 -0.30670 -0.62773 23 1PY 0.00112 -0.25589 -0.34421 -0.06612 -0.12740 24 1PZ -0.01488 -0.27038 -0.51672 -0.18048 0.07680 25 7 H 1S -0.00719 0.00801 -0.03163 0.00797 0.03354 26 8 H 1S 0.03350 0.00203 0.00865 -0.00212 -0.00719 27 9 H 1S -0.00266 0.04892 -0.00313 -0.06704 0.00971 28 10 H 1S -0.56414 -0.01954 0.00767 0.01994 -0.01000 29 11 H 1S -0.01001 0.56720 -0.42528 0.38038 -0.56409 30 12 H 1S 0.00971 -0.01343 -0.01604 -0.00251 -0.00266 31 13 H 1S 0.00069 -0.01652 0.03883 0.01706 -0.03440 32 14 H 1S -0.03439 0.00167 -0.02993 -0.00605 0.00068 33 15 H 1S -0.00104 0.00072 -0.02821 0.00430 0.02076 34 16 H 1S 0.02081 0.00161 0.00247 0.00098 -0.00103 21 22 23 24 25 21 6 C 1S 1.12397 22 1PX 0.03120 0.98517 23 1PY 0.03047 -0.00287 1.08814 24 1PZ 0.03545 0.02437 -0.04795 1.07113 25 7 H 1S -0.00043 0.02491 -0.00041 -0.01253 0.86255 26 8 H 1S 0.00896 0.03436 -0.01418 -0.02078 -0.02605 27 9 H 1S 0.01343 0.01322 -0.00996 -0.00218 -0.00197 28 10 H 1S 0.03982 -0.05913 -0.02665 -0.02002 0.00247 29 11 H 1S -0.01270 0.01420 0.00701 0.02011 0.00015 30 12 H 1S 0.55287 0.07322 0.80671 -0.10552 0.00681 31 13 H 1S 0.00452 0.00085 -0.01640 0.00241 0.00584 32 14 H 1S 0.55217 0.24661 -0.30673 0.70769 0.00608 33 15 H 1S 0.00666 0.01386 -0.00272 -0.01078 -0.01059 34 16 H 1S 0.00883 0.03342 -0.01344 -0.01843 0.07691 26 27 28 29 30 26 8 H 1S 0.86255 27 9 H 1S 0.00681 0.86534 28 10 H 1S 0.00014 -0.01991 0.86250 29 11 H 1S 0.00247 -0.01274 -0.01510 0.86250 30 12 H 1S -0.00197 0.00219 -0.01274 -0.01991 0.86534 31 13 H 1S 0.00611 -0.00634 0.07758 0.00759 0.00060 32 14 H 1S 0.00585 0.00060 0.00759 0.07758 -0.00634 33 15 H 1S 0.07692 -0.00233 0.00308 0.00670 0.00618 34 16 H 1S -0.01060 0.00619 0.00669 0.00308 -0.00233 31 32 33 34 31 13 H 1S 0.85079 32 14 H 1S 0.04883 0.85080 33 15 H 1S 0.00253 0.00107 0.85615 34 16 H 1S 0.00103 0.00253 -0.02616 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.00000 1.02286 3 1PY 0.00000 0.00000 1.02274 4 1PZ 0.00000 0.00000 0.00000 1.11571 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11901 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.02284 7 1PY 0.00000 1.02277 8 1PZ 0.00000 0.00000 1.11573 9 3 C 1S 0.00000 0.00000 0.00000 1.12398 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98520 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.08811 12 1PZ 0.00000 1.07118 13 4 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00958 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99305 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05070 17 5 C 1S 0.00000 1.10056 18 1PX 0.00000 0.00000 1.00953 19 1PY 0.00000 0.00000 0.00000 0.99313 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.12397 22 1PX 0.00000 0.98517 23 1PY 0.00000 0.00000 1.08814 24 1PZ 0.00000 0.00000 0.00000 1.07113 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86255 27 9 H 1S 0.00000 0.86534 28 10 H 1S 0.00000 0.00000 0.86250 29 11 H 1S 0.00000 0.00000 0.00000 0.86250 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85079 32 14 H 1S 0.00000 0.85080 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02286 3 1PY 1.02274 4 1PZ 1.11571 5 2 C 1S 1.11901 6 1PX 1.02284 7 1PY 1.02277 8 1PZ 1.11573 9 3 C 1S 1.12398 10 1PX 0.98520 11 1PY 1.08811 12 1PZ 1.07118 13 4 C 1S 1.10056 14 1PX 1.00958 15 1PY 0.99305 16 1PZ 1.05070 17 5 C 1S 1.10056 18 1PX 1.00953 19 1PY 0.99313 20 1PZ 1.05070 21 6 C 1S 1.12397 22 1PX 0.98517 23 1PY 1.08814 24 1PZ 1.07113 25 7 H 1S 0.86255 26 8 H 1S 0.86255 27 9 H 1S 0.86534 28 10 H 1S 0.86250 29 11 H 1S 0.86250 30 12 H 1S 0.86534 31 13 H 1S 0.85079 32 14 H 1S 0.85080 33 15 H 1S 0.85615 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280316 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280341 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268467 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153891 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153921 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268411 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862548 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862554 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865339 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862498 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862495 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865343 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850792 0.000000 0.000000 0.000000 14 H 0.000000 0.850798 0.000000 0.000000 15 H 0.000000 0.000000 0.856149 0.000000 16 H 0.000000 0.000000 0.000000 0.856135 Mulliken charges: 1 1 C -0.280316 2 C -0.280341 3 C -0.268467 4 C -0.153891 5 C -0.153921 6 C -0.268411 7 H 0.137452 8 H 0.137446 9 H 0.134661 10 H 0.137502 11 H 0.137505 12 H 0.134657 13 H 0.149208 14 H 0.149202 15 H 0.143851 16 H 0.143865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000988 2 C 0.000970 3 C 0.015401 4 C -0.016389 5 C -0.016416 6 C 0.015447 APT charges: 1 1 C -0.303724 2 C -0.303790 3 C -0.219790 4 C -0.194294 5 C -0.194445 6 C -0.219687 7 H 0.150711 8 H 0.150686 9 H 0.154930 10 H 0.154267 11 H 0.154279 12 H 0.154928 13 H 0.122227 14 H 0.122221 15 H 0.135686 16 H 0.135720 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017327 2 C -0.017384 3 C 0.057367 4 C -0.040027 5 C -0.040166 6 C 0.057462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0001 Z= 0.1478 Tot= 0.5517 N-N= 1.440468457517D+02 E-N=-2.461436765170D+02 KE=-2.102706244973D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057658 -1.075204 2 O -0.952669 -0.971434 3 O -0.926214 -0.941258 4 O -0.805967 -0.818327 5 O -0.751842 -0.777568 6 O -0.656495 -0.680202 7 O -0.619262 -0.613089 8 O -0.588260 -0.586494 9 O -0.530477 -0.499585 10 O -0.512342 -0.489803 11 O -0.501745 -0.505153 12 O -0.462284 -0.453816 13 O -0.461049 -0.480589 14 O -0.440226 -0.447715 15 O -0.429251 -0.457707 16 O -0.327546 -0.360858 17 O -0.325331 -0.354730 18 V 0.017316 -0.260072 19 V 0.030666 -0.254562 20 V 0.098260 -0.218327 21 V 0.184951 -0.168035 22 V 0.193654 -0.188127 23 V 0.209695 -0.151706 24 V 0.210101 -0.237061 25 V 0.216291 -0.211608 26 V 0.218226 -0.178902 27 V 0.224918 -0.243699 28 V 0.229014 -0.244548 29 V 0.234956 -0.245861 30 V 0.238252 -0.189009 31 V 0.239728 -0.207082 32 V 0.244456 -0.201745 33 V 0.244616 -0.228605 34 V 0.249276 -0.209643 Total kinetic energy from orbitals=-2.102706244973D+01 Exact polarizability: 62.762 0.003 67.158 6.714 -0.004 33.559 Approx polarizability: 52.479 0.003 60.152 7.643 -0.006 24.971 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 --- -948.7529 -2.4297 -0.9271 -0.1696 -0.0063 3.1560 Low frequencies --- 4.2621 145.0675 200.4961 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5134133 4.9030147 3.6312860 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 -- -948.7529 145.0675 200.4961 Red. masses -- 6.8309 2.0455 4.7261 Frc consts -- 3.6227 0.0254 0.1119 IR Inten -- 15.7347 0.5781 2.1969 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.14 -0.12 0.07 -0.04 0.16 -0.02 0.21 0.09 2 6 0.31 0.14 -0.12 -0.07 -0.04 -0.16 0.02 0.21 -0.09 3 6 -0.33 -0.09 0.09 0.07 0.05 0.05 -0.24 -0.15 0.10 4 6 0.03 -0.11 0.04 0.01 -0.02 0.05 -0.12 -0.08 0.06 5 6 0.03 0.11 0.04 -0.01 -0.02 -0.05 0.12 -0.08 -0.06 6 6 -0.33 0.09 0.09 -0.07 0.05 -0.05 0.24 -0.15 -0.11 7 1 -0.19 0.05 0.08 0.02 -0.28 0.37 0.09 0.09 0.12 8 1 -0.19 -0.05 0.08 -0.02 -0.28 -0.37 -0.09 0.09 -0.12 9 1 -0.10 -0.06 0.07 0.06 0.04 0.14 -0.26 -0.14 0.10 10 1 0.10 0.05 -0.13 0.00 -0.08 0.10 -0.22 -0.04 0.12 11 1 0.10 -0.05 -0.13 0.00 -0.08 -0.10 0.22 -0.04 -0.12 12 1 -0.10 0.06 0.07 -0.06 0.04 -0.14 0.26 -0.14 -0.10 13 1 0.25 0.07 -0.17 0.10 0.12 0.02 -0.03 -0.10 0.01 14 1 0.25 -0.07 -0.17 -0.10 0.12 -0.02 0.03 -0.10 -0.01 15 1 -0.19 0.05 0.08 0.20 0.21 0.29 0.17 0.30 0.09 16 1 -0.19 -0.05 0.08 -0.20 0.21 -0.30 -0.17 0.30 -0.09 4 5 6 A A A Frequencies -- 272.3363 355.0736 406.8720 Red. masses -- 2.6564 2.7485 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6346 1.2556 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.07 0.11 0.00 0.00 -0.11 -0.03 0.02 2 6 0.10 0.00 0.07 0.11 0.00 0.00 0.11 -0.03 -0.02 3 6 0.03 -0.07 -0.16 0.02 0.22 0.01 0.05 0.01 -0.06 4 6 -0.14 0.00 0.09 -0.13 0.00 -0.04 -0.11 0.03 0.12 5 6 -0.14 0.00 0.09 -0.13 0.00 -0.04 0.11 0.03 -0.12 6 6 0.03 0.07 -0.16 0.02 -0.22 0.01 -0.05 0.01 0.06 7 1 0.03 -0.01 0.13 0.09 0.01 0.01 -0.17 0.03 0.01 8 1 0.03 0.01 0.13 0.09 -0.01 0.01 0.17 0.03 -0.01 9 1 0.03 -0.06 -0.35 0.09 0.21 0.26 -0.06 0.00 -0.09 10 1 -0.33 0.04 0.21 -0.19 -0.11 0.10 -0.39 -0.01 0.36 11 1 -0.33 -0.04 0.21 -0.19 0.11 0.10 0.39 -0.01 -0.36 12 1 0.03 0.06 -0.35 0.09 -0.21 0.26 0.06 0.00 0.09 13 1 0.12 -0.22 -0.14 0.02 0.47 -0.07 0.29 -0.02 -0.13 14 1 0.13 0.22 -0.14 0.02 -0.47 -0.07 -0.29 -0.02 0.13 15 1 0.20 0.00 0.06 0.09 0.01 0.01 -0.18 -0.06 0.01 16 1 0.20 0.00 0.06 0.09 -0.01 0.01 0.18 -0.06 -0.01 7 8 9 A A A Frequencies -- 467.4583 592.4187 662.0063 Red. masses -- 3.6315 2.3565 1.0869 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5579 3.2330 5.9959 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.07 -0.11 0.01 0.00 0.00 0.02 0.00 0.05 2 6 -0.27 0.07 0.11 -0.01 0.00 0.00 0.02 0.00 0.05 3 6 0.09 -0.02 -0.08 0.03 -0.09 0.07 -0.01 -0.01 -0.01 4 6 -0.08 -0.04 0.07 0.12 0.13 0.13 0.00 0.00 -0.02 5 6 0.08 -0.04 -0.07 -0.12 0.13 -0.13 0.00 0.00 -0.02 6 6 -0.09 -0.02 0.08 -0.03 -0.09 -0.07 -0.01 0.01 -0.01 7 1 0.30 0.06 -0.14 0.00 0.00 0.01 0.41 0.08 -0.29 8 1 -0.30 0.06 0.14 0.00 0.00 -0.01 0.41 -0.08 -0.29 9 1 0.09 -0.02 -0.17 -0.14 -0.08 -0.30 -0.02 -0.01 -0.02 10 1 -0.25 -0.07 0.22 0.22 0.04 0.08 -0.03 0.00 0.01 11 1 0.25 -0.07 -0.22 -0.22 0.05 -0.08 -0.03 0.00 0.01 12 1 -0.09 -0.02 0.17 0.14 -0.08 0.30 -0.02 0.01 -0.02 13 1 0.01 -0.13 0.00 0.10 -0.48 0.17 0.02 -0.02 -0.02 14 1 -0.01 -0.13 0.00 -0.10 -0.48 -0.17 0.02 0.02 -0.02 15 1 0.29 0.05 -0.11 0.04 0.01 0.00 -0.47 -0.07 0.08 16 1 -0.29 0.05 0.11 -0.04 0.01 0.00 -0.47 0.08 0.08 10 11 12 A A A Frequencies -- 712.9405 796.7744 863.1628 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7692 0.0022 9.0544 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 0.02 0.01 -0.01 -0.01 0.00 -0.03 2 6 0.03 0.00 -0.02 -0.02 0.01 0.01 -0.01 0.00 -0.03 3 6 0.00 0.04 0.02 0.02 -0.03 -0.03 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 6 -0.05 -0.01 0.03 -0.07 0.02 0.03 -0.01 0.00 0.00 6 6 0.00 -0.04 0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 7 1 0.04 0.01 -0.04 0.06 0.02 -0.04 0.22 -0.42 0.16 8 1 0.04 -0.01 -0.04 -0.06 0.02 0.04 0.22 0.42 0.16 9 1 0.32 0.10 -0.31 -0.40 -0.11 0.33 0.00 0.00 0.00 10 1 0.28 0.02 -0.24 -0.05 0.01 0.06 0.03 0.00 -0.03 11 1 0.28 -0.02 -0.24 0.05 0.01 -0.06 0.03 0.00 -0.03 12 1 0.32 -0.10 -0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 13 1 -0.29 -0.16 0.18 0.36 0.14 -0.20 0.02 -0.01 -0.01 14 1 -0.29 0.16 0.18 -0.36 0.14 0.20 0.02 0.01 -0.01 15 1 -0.01 -0.02 -0.02 0.03 -0.02 -0.03 -0.04 0.42 0.26 16 1 -0.01 0.02 -0.02 -0.03 -0.02 0.03 -0.04 -0.42 0.26 13 14 15 A A A Frequencies -- 897.9653 924.2022 927.0222 Red. masses -- 1.2696 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9022 26.7789 0.8792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 2 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 3 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 4 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 5 6 -0.01 0.04 0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 6 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 7 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 0.45 -0.02 -0.25 8 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 -0.45 -0.02 0.25 9 1 0.32 0.02 0.06 0.45 0.03 -0.03 0.01 0.00 0.02 10 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 -0.02 0.03 11 1 0.20 -0.06 -0.19 -0.34 0.02 0.27 0.00 -0.02 -0.03 12 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 13 1 0.27 0.26 -0.21 -0.27 0.11 0.05 -0.04 0.01 0.02 14 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 0.04 0.01 -0.02 15 1 -0.23 -0.01 0.07 -0.09 0.02 0.03 -0.46 0.02 0.13 16 1 -0.24 0.01 0.07 -0.10 -0.02 0.03 0.46 0.02 -0.13 16 17 18 A A A Frequencies -- 954.6857 973.5343 1035.6042 Red. masses -- 1.3243 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4571 2.0759 0.7631 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 2 6 0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 -0.02 3 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 -0.03 0.03 0.02 4 6 -0.04 -0.02 0.03 0.10 0.02 -0.08 0.01 -0.02 -0.02 5 6 -0.04 0.02 0.03 -0.10 0.02 0.08 -0.01 -0.02 0.02 6 6 0.01 0.10 -0.03 0.02 -0.02 -0.02 0.03 0.03 -0.02 7 1 0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 -0.05 -0.16 8 1 0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 -0.05 0.16 9 1 0.04 -0.11 0.42 0.17 0.01 -0.05 0.19 0.08 -0.27 10 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 0.03 -0.07 0.00 11 1 0.10 -0.11 -0.17 0.48 -0.03 -0.42 -0.03 -0.07 0.00 12 1 0.04 0.11 0.42 -0.17 0.01 0.05 -0.19 0.08 0.27 13 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 0.39 0.02 -0.12 14 1 -0.31 -0.23 -0.01 0.20 0.00 -0.07 -0.39 0.02 0.12 15 1 0.21 -0.02 -0.07 0.04 0.01 0.00 0.29 -0.10 -0.10 16 1 0.20 0.02 -0.07 -0.04 0.01 0.00 -0.29 -0.10 0.10 19 20 21 A A A Frequencies -- 1047.8396 1092.2838 1092.6662 Red. masses -- 1.4827 1.2135 1.3313 Frc consts -- 0.9591 0.8531 0.9365 IR Inten -- 10.1489 111.2417 2.2157 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.04 -0.01 -0.02 0.09 -0.01 -0.02 2 6 -0.03 0.00 0.01 0.05 0.01 -0.02 -0.08 -0.01 0.02 3 6 -0.01 0.10 0.04 0.06 0.02 -0.05 -0.06 -0.03 0.03 4 6 -0.01 -0.06 -0.07 0.00 0.01 0.02 0.01 0.02 0.00 5 6 0.01 -0.06 0.07 0.00 -0.02 0.02 -0.01 0.02 0.01 6 6 0.01 0.10 -0.04 0.06 -0.02 -0.05 0.06 -0.03 -0.04 7 1 -0.13 0.02 0.08 -0.29 0.07 0.15 -0.28 0.09 0.14 8 1 0.13 0.02 -0.08 -0.32 -0.08 0.16 0.25 0.09 -0.13 9 1 -0.39 0.05 -0.28 -0.27 -0.04 0.15 0.31 0.03 -0.09 10 1 -0.04 -0.20 0.06 0.00 0.05 0.00 0.00 0.08 -0.04 11 1 0.04 -0.20 -0.06 0.00 -0.06 -0.01 0.00 0.07 0.04 12 1 0.39 0.05 0.28 -0.24 0.04 0.15 -0.33 0.03 0.10 13 1 0.15 -0.31 0.10 -0.34 -0.06 0.12 0.31 0.13 -0.14 14 1 -0.15 -0.31 -0.10 -0.32 0.05 0.11 -0.34 0.14 0.15 15 1 -0.20 0.04 0.05 -0.35 0.08 0.10 -0.36 0.01 0.07 16 1 0.20 0.04 -0.05 -0.38 -0.08 0.11 0.33 0.01 -0.06 22 23 24 A A A Frequencies -- 1132.4199 1176.4565 1247.8502 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3243 3.2345 0.8774 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 2 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.01 0.00 0.00 -0.03 0.04 -0.02 0.05 0.00 0.05 4 6 0.00 0.00 0.00 0.06 0.07 0.04 -0.01 -0.03 -0.02 5 6 0.00 0.00 0.00 0.06 -0.07 0.04 0.01 -0.03 0.02 6 6 -0.01 0.00 0.00 -0.03 -0.04 -0.02 -0.05 0.00 -0.05 7 1 -0.14 0.46 -0.12 0.05 -0.01 -0.03 0.04 0.00 -0.03 8 1 0.14 0.46 0.12 0.05 0.01 -0.03 -0.04 0.00 0.03 9 1 -0.03 0.00 0.02 -0.04 0.06 -0.14 0.03 -0.01 0.08 10 1 -0.01 -0.01 0.01 -0.20 0.60 -0.13 -0.26 0.55 -0.21 11 1 0.01 -0.01 -0.01 -0.20 -0.60 -0.13 0.26 0.55 0.21 12 1 0.03 0.00 -0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 13 1 -0.07 -0.04 0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 14 1 0.07 -0.04 -0.04 -0.04 -0.17 -0.05 -0.12 -0.20 -0.10 15 1 0.03 -0.44 -0.17 0.04 0.00 -0.01 0.01 0.01 0.01 16 1 -0.03 -0.44 0.17 0.04 0.00 -0.01 -0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 1298.0807 1306.1308 1324.1607 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1902 0.3242 23.8823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 2 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 3 6 -0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 4 6 0.04 0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.04 -0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 6 6 -0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 7 1 0.03 0.00 -0.02 -0.08 0.43 -0.23 0.07 -0.39 0.28 8 1 0.03 0.00 -0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.28 9 1 -0.16 0.01 -0.30 0.04 0.00 -0.02 0.01 0.00 0.02 10 1 0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 11 1 0.18 0.30 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 12 1 -0.16 -0.01 -0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 13 1 -0.19 0.42 -0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 14 1 -0.19 -0.42 -0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 15 1 0.02 0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 16 1 0.02 -0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 28 29 30 A A A Frequencies -- 1328.2323 1388.7120 1443.9782 Red. masses -- 1.1035 2.1699 3.9007 Frc consts -- 1.1471 2.4655 4.7919 IR Inten -- 9.6736 15.5336 1.3781 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 0.01 0.07 0.26 -0.03 2 6 0.00 0.00 0.00 -0.02 0.04 0.01 0.07 -0.26 -0.03 3 6 0.03 -0.02 0.03 -0.10 0.07 -0.12 -0.03 -0.08 0.06 4 6 0.02 -0.03 0.03 0.07 0.12 0.07 -0.05 0.22 -0.04 5 6 -0.02 -0.03 -0.03 0.07 -0.12 0.07 -0.05 -0.21 -0.04 6 6 -0.03 -0.02 -0.03 -0.10 -0.07 -0.12 -0.03 0.08 0.06 7 1 0.00 0.00 0.01 0.05 0.02 -0.08 -0.14 -0.04 0.31 8 1 0.00 0.00 -0.01 0.05 -0.02 -0.08 -0.14 0.04 0.31 9 1 -0.26 0.00 -0.42 0.25 0.06 0.41 0.24 -0.02 0.05 10 1 -0.06 0.17 -0.05 0.15 -0.18 0.18 0.09 -0.03 -0.01 11 1 0.06 0.17 0.05 0.15 0.18 0.18 0.09 0.03 -0.01 12 1 0.26 -0.01 0.42 0.25 -0.06 0.41 0.24 0.02 0.05 13 1 -0.15 0.44 -0.09 0.01 -0.32 0.01 0.25 0.08 -0.09 14 1 0.15 0.44 0.09 0.01 0.32 0.01 0.25 -0.08 -0.09 15 1 0.00 -0.02 -0.01 0.08 0.03 0.02 -0.30 -0.05 -0.12 16 1 0.00 -0.02 0.01 0.08 -0.03 0.02 -0.30 0.06 -0.12 31 32 33 A A A Frequencies -- 1605.8932 1609.6673 2704.6877 Red. masses -- 8.9520 7.0476 1.0872 Frc consts -- 13.6020 10.7589 4.6859 IR Inten -- 1.6013 0.1674 0.7431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 0.00 -0.01 0.01 0.01 -0.02 0.00 -0.05 2 6 -0.01 -0.39 0.01 0.01 0.01 -0.01 0.02 0.00 0.05 3 6 -0.12 0.15 -0.13 0.20 -0.18 0.20 0.00 -0.01 -0.01 4 6 0.14 -0.35 0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 5 6 0.14 0.35 0.12 0.25 0.21 0.23 0.00 0.00 0.00 6 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 7 1 0.11 0.00 0.18 0.06 -0.03 -0.02 0.24 0.27 0.33 8 1 0.11 0.00 0.18 -0.05 -0.03 0.02 -0.24 0.27 -0.33 9 1 -0.05 0.10 -0.04 -0.02 -0.16 -0.09 -0.01 0.08 0.00 10 1 -0.01 -0.02 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 11 1 -0.01 0.03 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 12 1 -0.05 -0.09 -0.05 0.02 -0.16 0.09 0.01 0.08 0.00 13 1 -0.11 -0.14 -0.02 0.09 0.16 0.09 0.05 0.05 0.14 14 1 -0.11 0.13 -0.01 -0.09 0.16 -0.09 -0.05 0.05 -0.14 15 1 -0.08 0.00 -0.19 0.00 -0.02 -0.02 0.06 -0.26 0.39 16 1 -0.08 0.00 -0.19 0.00 -0.02 0.01 -0.06 -0.26 -0.39 34 35 36 A A A Frequencies -- 2708.7175 2711.7531 2735.8135 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4360 10.0201 86.9550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 2 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 3 6 0.01 0.04 0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 4 6 -0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 5 6 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 6 6 0.01 -0.04 0.04 0.01 -0.04 0.04 0.00 0.00 0.00 7 1 0.03 0.03 0.04 -0.06 -0.07 -0.09 -0.24 -0.29 -0.34 8 1 0.03 -0.03 0.04 0.06 -0.07 0.09 -0.24 0.29 -0.34 9 1 0.05 -0.36 -0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 10 1 0.09 0.08 0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 11 1 0.09 -0.08 0.11 0.11 -0.10 0.14 0.02 -0.02 0.02 12 1 0.05 0.36 -0.01 0.05 0.37 -0.01 0.01 0.06 0.00 13 1 -0.18 -0.16 -0.53 0.17 0.16 0.49 -0.01 -0.01 -0.03 14 1 -0.18 0.16 -0.53 -0.16 0.16 -0.49 -0.01 0.01 -0.03 15 1 0.00 -0.02 0.02 -0.01 0.07 -0.10 -0.06 0.27 -0.39 16 1 0.00 0.02 0.02 0.01 0.07 0.10 -0.06 -0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0775 2758.4375 2762.5946 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.9094 90.8163 28.1728 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.02 0.00 2 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.02 0.00 3 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 0.02 4 6 -0.03 -0.03 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 5 6 0.03 -0.03 0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 6 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 -0.02 7 1 0.01 0.01 0.02 0.19 0.19 0.28 -0.11 -0.12 -0.16 8 1 -0.01 0.01 -0.02 0.19 -0.20 0.28 0.11 -0.12 0.16 9 1 -0.02 0.16 0.01 -0.04 0.28 0.03 -0.06 0.50 0.05 10 1 0.37 0.32 0.47 0.16 0.14 0.20 -0.02 -0.01 -0.02 11 1 -0.37 0.32 -0.47 0.16 -0.14 0.20 0.01 -0.01 0.02 12 1 0.02 0.16 -0.01 -0.04 -0.28 0.03 0.06 0.50 -0.05 13 1 0.04 0.03 0.11 -0.02 -0.04 -0.07 -0.10 -0.13 -0.32 14 1 -0.04 0.03 -0.11 -0.02 0.03 -0.07 0.10 -0.13 0.32 15 1 -0.01 0.02 -0.04 -0.07 0.21 -0.36 0.04 -0.13 0.21 16 1 0.01 0.02 0.04 -0.07 -0.21 -0.36 -0.04 -0.13 -0.21 40 41 42 A A A Frequencies -- 2763.7517 2771.6738 2774.1401 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0238 24.8038 140.8837 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.01 0.02 0.00 0.01 0.04 0.00 2 6 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 3 6 -0.01 0.00 -0.02 0.01 -0.03 0.02 -0.01 0.01 -0.01 4 6 -0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 -0.02 0.01 0.03 0.02 0.01 0.01 0.01 7 1 -0.07 -0.07 -0.11 -0.12 -0.13 -0.18 -0.21 -0.22 -0.31 8 1 -0.07 0.07 -0.11 -0.12 0.13 -0.18 0.21 -0.22 0.31 9 1 0.01 -0.10 -0.01 -0.06 0.51 0.05 0.03 -0.26 -0.03 10 1 0.34 0.29 0.42 0.04 0.03 0.04 0.04 0.03 0.05 11 1 0.34 -0.29 0.42 0.04 -0.03 0.04 -0.04 0.03 -0.05 12 1 0.01 0.10 -0.01 -0.06 -0.51 0.05 -0.03 -0.26 0.03 13 1 0.07 0.07 0.20 -0.09 -0.12 -0.29 0.06 0.07 0.19 14 1 0.07 -0.07 0.20 -0.09 0.12 -0.29 -0.06 0.07 -0.19 15 1 0.03 -0.10 0.17 0.04 -0.12 0.20 0.07 -0.22 0.37 16 1 0.03 0.10 0.16 0.04 0.12 0.20 -0.07 -0.22 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.25119 466.80126 734.93656 X 0.99964 0.00024 0.02685 Y -0.00024 1.00000 -0.00002 Z -0.02685 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21112 0.18555 0.11785 Rotational constants (GHZ): 4.39911 3.86619 2.45564 1 imaginary frequencies ignored. Zero-point vibrational energy 339294.7 (Joules/Mol) 81.09337 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.72 288.47 391.83 510.87 585.40 (Kelvin) 672.57 852.36 952.48 1025.76 1146.38 1241.90 1291.97 1329.72 1333.78 1373.58 1400.70 1490.00 1507.61 1571.55 1572.10 1629.30 1692.66 1795.38 1867.65 1879.23 1905.17 1911.03 1998.04 2077.56 2310.52 2315.95 3891.44 3897.24 3901.60 3936.22 3959.62 3968.77 3974.75 3976.42 3987.82 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.129 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 0.129106D-45 -45.889054 -105.663452 Total V=0 0.357050D+14 13.552729 31.206312 Vib (Bot) 0.328917D-58 -58.482914 -134.661885 Vib (Bot) 1 0.139972D+01 0.146040 0.336269 Vib (Bot) 2 0.994321D+00 -0.002473 -0.005695 Vib (Bot) 3 0.708795D+00 -0.149479 -0.344189 Vib (Bot) 4 0.517890D+00 -0.285762 -0.657992 Vib (Bot) 5 0.435850D+00 -0.360663 -0.830456 Vib (Bot) 6 0.361604D+00 -0.441766 -1.017205 Vib (Bot) 7 0.254014D+00 -0.595142 -1.370364 Vib (V=0) 0.909640D+01 0.958869 2.207878 Vib (V=0) 1 0.198634D+01 0.298053 0.686293 Vib (V=0) 2 0.161296D+01 0.207623 0.478070 Vib (V=0) 3 0.136740D+01 0.135897 0.312914 Vib (V=0) 4 0.121987D+01 0.086313 0.198743 Vib (V=0) 5 0.116330D+01 0.065691 0.151260 Vib (V=0) 6 0.111706D+01 0.048075 0.110696 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 0.134296D+06 5.128062 11.807800 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000365 0.000013287 0.000003913 2 6 0.000010254 -0.000004490 -0.000004362 3 6 0.000017519 -0.000015851 -0.000009525 4 6 -0.000014181 0.000033420 0.000014796 5 6 -0.000002455 -0.000023180 0.000003875 6 6 -0.000003578 0.000002996 -0.000010435 7 1 0.000002294 -0.000001997 0.000004033 8 1 -0.000004261 0.000001164 -0.000003727 9 1 -0.000005143 -0.000003221 -0.000001726 10 1 -0.000001024 0.000000121 -0.000001607 11 1 0.000001482 -0.000000221 0.000001293 12 1 0.000000412 -0.000000861 -0.000000932 13 1 0.000003433 0.000000111 0.000004596 14 1 0.000000254 0.000001770 0.000001174 15 1 0.000000679 -0.000003746 -0.000001109 16 1 -0.000005323 0.000000698 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033420 RMS 0.000008418 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022879 RMS 0.000003886 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10197 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10733 Eigenvalues --- 0.11016 0.12590 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26064 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40490 0.56157 Eigenvalues --- 0.56699 0.64385 Eigenvectors required to have negative eigenvalues: R2 R5 R1 R11 D6 1 -0.59269 -0.59261 0.16022 -0.15734 0.15624 D8 D32 D40 R13 R8 1 -0.15613 0.13975 -0.13972 0.13641 0.13640 Angle between quadratic step and forces= 77.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025287 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61116 -0.00001 0.00000 -0.00002 -0.00002 2.61114 R2 3.99614 -0.00001 0.00000 0.00012 0.00012 3.99626 R3 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R4 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R5 3.99642 0.00000 0.00000 -0.00016 -0.00016 3.99626 R6 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R7 2.04719 0.00000 0.00000 0.00000 0.00000 2.04720 R8 2.60742 -0.00002 0.00000 -0.00004 -0.00004 2.60738 R9 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R10 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R11 2.66655 0.00002 0.00000 0.00005 0.00005 2.66661 R12 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R13 2.60740 -0.00001 0.00000 -0.00002 -0.00002 2.60738 R14 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R15 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R16 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 A1 1.91784 0.00000 0.00000 0.00006 0.00006 1.91790 A2 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A3 2.10569 0.00000 0.00000 0.00005 0.00005 2.10574 A4 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A5 1.57227 0.00000 0.00000 -0.00019 -0.00019 1.57209 A6 1.99324 0.00000 0.00000 0.00000 0.00000 1.99325 A7 1.91796 0.00000 0.00000 -0.00006 -0.00006 1.91790 A8 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A9 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A10 1.56403 0.00000 0.00000 -0.00002 -0.00002 1.56401 A11 1.57183 0.00000 0.00000 0.00025 0.00025 1.57209 A12 1.99332 0.00000 0.00000 -0.00007 -0.00007 1.99325 A13 1.74405 0.00000 0.00000 -0.00004 -0.00004 1.74401 A14 1.78150 -0.00001 0.00000 -0.00015 -0.00015 1.78134 A15 1.52517 0.00000 0.00000 0.00020 0.00020 1.52537 A16 2.11110 0.00000 0.00000 0.00002 0.00002 2.11113 A17 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A18 1.97863 0.00000 0.00000 -0.00002 -0.00002 1.97862 A19 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A20 2.09683 0.00000 0.00000 0.00003 0.00003 2.09686 A21 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A22 2.10686 0.00000 0.00000 -0.00001 -0.00001 2.10684 A23 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A24 2.09683 0.00000 0.00000 0.00002 0.00002 2.09686 A25 1.74394 0.00000 0.00000 0.00007 0.00007 1.74401 A26 1.78132 0.00000 0.00000 0.00002 0.00002 1.78134 A27 1.52549 0.00000 0.00000 -0.00012 -0.00012 1.52537 A28 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A29 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A30 1.97860 0.00000 0.00000 0.00002 0.00002 1.97862 D1 0.00057 0.00000 0.00000 -0.00057 -0.00057 0.00000 D2 -1.77993 0.00000 0.00000 -0.00050 -0.00050 -1.78043 D3 1.78876 0.00000 0.00000 -0.00029 -0.00029 1.78847 D4 1.78096 0.00000 0.00000 -0.00053 -0.00053 1.78043 D5 0.00046 0.00000 0.00000 -0.00046 -0.00046 0.00000 D6 -2.71403 0.00000 0.00000 -0.00025 -0.00025 -2.71429 D7 -1.78807 0.00000 0.00000 -0.00039 -0.00039 -1.78847 D8 2.71461 0.00000 0.00000 -0.00032 -0.00032 2.71429 D9 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D10 -0.90931 0.00000 0.00000 0.00049 0.00049 -0.90882 D11 -3.08831 0.00000 0.00000 0.00045 0.00045 -3.08785 D12 1.21662 0.00000 0.00000 0.00046 0.00046 1.21709 D13 -3.05492 0.00000 0.00000 0.00048 0.00048 -3.05445 D14 1.04927 0.00000 0.00000 0.00044 0.00044 1.04971 D15 -0.92898 0.00000 0.00000 0.00045 0.00045 -0.92854 D16 1.23502 0.00000 0.00000 0.00047 0.00047 1.23549 D17 -0.94397 0.00000 0.00000 0.00043 0.00043 -0.94354 D18 -2.92223 0.00000 0.00000 0.00044 0.00044 -2.92179 D19 0.90830 0.00000 0.00000 0.00052 0.00052 0.90882 D20 3.08738 0.00000 0.00000 0.00047 0.00047 3.08785 D21 -1.21758 0.00000 0.00000 0.00049 0.00049 -1.21709 D22 3.05395 0.00000 0.00000 0.00050 0.00050 3.05445 D23 -1.05016 0.00000 0.00000 0.00045 0.00045 -1.04971 D24 0.92807 0.00000 0.00000 0.00047 0.00047 0.92854 D25 -1.23592 0.00000 0.00000 0.00042 0.00042 -1.23549 D26 0.94316 0.00000 0.00000 0.00038 0.00038 0.94354 D27 2.92139 0.00000 0.00000 0.00040 0.00040 2.92179 D28 -1.04054 0.00000 0.00000 -0.00015 -0.00015 -1.04069 D29 1.91893 0.00000 0.00000 -0.00022 -0.00022 1.91871 D30 -2.97165 0.00000 0.00000 0.00006 0.00006 -2.97159 D31 -0.01218 0.00000 0.00000 -0.00001 -0.00001 -0.01219 D32 0.58419 0.00000 0.00000 0.00006 0.00006 0.58425 D33 -2.73953 0.00000 0.00000 0.00000 0.00000 -2.73953 D34 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D35 2.96260 0.00000 0.00000 0.00002 0.00002 2.96261 D36 -2.96268 0.00000 0.00000 0.00007 0.00007 -2.96261 D37 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D38 1.04084 0.00000 0.00000 -0.00015 -0.00015 1.04069 D39 2.97167 0.00000 0.00000 -0.00007 -0.00007 2.97159 D40 -0.58420 0.00000 0.00000 -0.00005 -0.00005 -0.58425 D41 -1.91856 0.00000 0.00000 -0.00016 -0.00016 -1.91871 D42 0.01227 0.00000 0.00000 -0.00008 -0.00008 0.01219 D43 2.73959 0.00000 0.00000 -0.00006 -0.00006 2.73953 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000877 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-9.404364D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1147 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0828 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0833 -DE/DX = 0.0 ! ! R5 R(2,3) 2.1148 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0828 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0833 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3798 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0855 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4111 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0897 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3798 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0819 -DE/DX = 0.0 ! ! R16 R(6,14) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.8842 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.9013 -DE/DX = 0.0 ! ! A3 A(2,1,15) 120.6474 -DE/DX = 0.0 ! ! A4 A(6,1,7) 89.6111 -DE/DX = 0.0 ! ! A5 A(6,1,15) 90.0846 -DE/DX = 0.0 ! ! A6 A(7,1,15) 114.2045 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8912 -DE/DX = 0.0 ! ! A8 A(1,2,8) 120.9013 -DE/DX = 0.0 ! ! A9 A(1,2,16) 120.65 -DE/DX = 0.0 ! ! A10 A(3,2,8) 89.6123 -DE/DX = 0.0 ! ! A11 A(3,2,16) 90.0593 -DE/DX = 0.0 ! ! A12 A(8,2,16) 114.2087 -DE/DX = 0.0 ! ! A13 A(2,3,4) 99.9265 -DE/DX = 0.0 ! ! A14 A(2,3,9) 102.0723 -DE/DX = 0.0 ! ! A15 A(2,3,13) 87.3858 -DE/DX = 0.0 ! ! A16 A(4,3,9) 120.9573 -DE/DX = 0.0 ! ! A17 A(4,3,13) 121.7659 -DE/DX = 0.0 ! ! A18 A(9,3,13) 113.3673 -DE/DX = 0.0 ! ! A19 A(3,4,5) 120.7144 -DE/DX = 0.0 ! ! A20 A(3,4,10) 120.1394 -DE/DX = 0.0 ! ! A21 A(5,4,10) 118.3427 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.714 -DE/DX = 0.0 ! ! A23 A(4,5,11) 118.3422 -DE/DX = 0.0 ! ! A24 A(6,5,11) 120.1396 -DE/DX = 0.0 ! ! A25 A(1,6,5) 99.9203 -DE/DX = 0.0 ! ! A26 A(1,6,12) 102.0624 -DE/DX = 0.0 ! ! A27 A(1,6,14) 87.4041 -DE/DX = 0.0 ! ! A28 A(5,6,12) 120.9583 -DE/DX = 0.0 ! ! A29 A(5,6,14) 121.7662 -DE/DX = 0.0 ! ! A30 A(12,6,14) 113.3655 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0327 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -101.9825 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 102.4885 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 102.0415 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.0263 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) -155.5027 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -102.449 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) 155.5358 -DE/DX = 0.0 ! ! D9 D(15,1,2,16) 0.0068 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -52.0999 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -176.9469 -DE/DX = 0.0 ! ! D12 D(2,1,6,14) 69.7074 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -175.0342 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 60.1188 -DE/DX = 0.0 ! ! D15 D(7,1,6,14) -53.2269 -DE/DX = 0.0 ! ! D16 D(15,1,6,5) 70.7613 -DE/DX = 0.0 ! ! D17 D(15,1,6,12) -54.0857 -DE/DX = 0.0 ! ! D18 D(15,1,6,14) -167.4314 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 52.042 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 176.8938 -DE/DX = 0.0 ! ! D21 D(1,2,3,13) -69.7622 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 174.9784 -DE/DX = 0.0 ! ! D23 D(8,2,3,9) -60.1698 -DE/DX = 0.0 ! ! D24 D(8,2,3,13) 53.1742 -DE/DX = 0.0 ! ! D25 D(16,2,3,4) -70.8128 -DE/DX = 0.0 ! ! D26 D(16,2,3,9) 54.039 -DE/DX = 0.0 ! ! D27 D(16,2,3,13) 167.383 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -59.6185 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) 109.9468 -DE/DX = 0.0 ! ! D30 D(9,3,4,5) -170.263 -DE/DX = 0.0 ! ! D31 D(9,3,4,10) -0.6978 -DE/DX = 0.0 ! ! D32 D(13,3,4,5) 33.4714 -DE/DX = 0.0 ! ! D33 D(13,3,4,10) -156.9634 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -0.0004 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) 169.7442 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) -169.7493 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) -0.0047 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 59.6357 -DE/DX = 0.0 ! ! D39 D(4,5,6,12) 170.264 -DE/DX = 0.0 ! ! D40 D(4,5,6,14) -33.4721 -DE/DX = 0.0 ! ! D41 D(11,5,6,1) -109.9252 -DE/DX = 0.0 ! ! D42 D(11,5,6,12) 0.7031 -DE/DX = 0.0 ! ! D43 D(11,5,6,14) 156.967 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-149|Freq|RPM6|ZDO|C6H10|JS5515|08-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.456761,-0.69017,-0.254207|C,-1.456187,0.6915 97,-0.253834|C,0.380462,1.410161,0.509592|C,1.260636,0.70483,-0.285151 |C,1.259805,-0.706248,-0.285019|C,0.378809,-1.41038,0.50986|H,-1.98471 1,-1.246237,0.510317|H,-1.983324,1.247689,0.511232|H,0.267483,2.480639 ,0.400655|H,1.847155,1.221728,-1.044224|H,1.845657,-1.223971,-1.044048 |H,0.26456,-2.480746,0.401154|H,0.064669,1.040444,1.480159|H,0.063466, -1.040112,1.480369|H,-1.293228,-1.24222,-1.171864|H,-1.292308,1.24405, -1.171189||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=8.794e -010|RMSF=8.418e-006|ZeroPoint=0.1292305|Thermal=0.1356487|Dipole=-0.2 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0000343,-0.00000011,-0.00000460,-0.00000025,-0.00000177,-0.00000117,-0 .00000068,0.00000375,0.00000111,0.00000532,-0.00000070,0.00000026|||@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 15:04:13 2018.