Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9148. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\TS with MOs for jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=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 -1.22562 -0.76254 -0.29377 C -0.37308 -1.43876 0.51652 C -0.47886 1.41489 0.51502 C -1.27886 0.677 -0.29434 H -1.77737 -1.27691 -1.08081 H -0.22367 -2.50658 0.42568 H -0.40564 2.49023 0.42155 H -1.86824 1.14851 -1.08102 H 0.00436 -1.0312 1.44864 H -0.06819 1.0368 1.44518 C 1.4777 0.72629 -0.25414 H 1.91186 1.31952 0.54015 H 1.23708 1.28954 -1.14718 C 1.52284 -0.62893 -0.25137 H 1.32566 -1.20998 -1.14394 H 1.99932 -1.18755 0.54414 Add virtual bond connecting atoms C11 and C3 Dist= 4.18D+00. Add virtual bond connecting atoms C11 and H10 Dist= 4.38D+00. Add virtual bond connecting atoms H12 and H10 Dist= 4.15D+00. Add virtual bond connecting atoms C14 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H9 Dist= 4.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3567 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4405 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.082 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0851 calculate D2E/DX2 analytically ! ! R6 R(2,14) 2.2 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3563 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0819 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.0848 calculate D2E/DX2 analytically ! ! R10 R(3,11) 2.2122 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(9,14) 2.3147 calculate D2E/DX2 analytically ! ! R13 R(10,11) 2.3182 calculate D2E/DX2 analytically ! ! R14 R(10,12) 2.1954 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0823 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0829 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.356 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0831 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0826 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.4362 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.9342 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 116.9049 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 121.9043 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 122.9849 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 98.6033 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 113.2507 calculate D2E/DX2 analytically ! ! A8 A(6,2,14) 102.4138 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.9456 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 123.0491 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 98.3285 calculate D2E/DX2 analytically ! ! A12 A(7,3,10) 113.2589 calculate D2E/DX2 analytically ! ! A13 A(7,3,11) 102.6796 calculate D2E/DX2 analytically ! ! A14 A(1,4,3) 121.4419 calculate D2E/DX2 analytically ! ! A15 A(1,4,8) 116.9019 calculate D2E/DX2 analytically ! ! A16 A(3,4,8) 120.943 calculate D2E/DX2 analytically ! ! A17 A(3,10,12) 86.7365 calculate D2E/DX2 analytically ! ! A18 A(3,11,12) 85.9288 calculate D2E/DX2 analytically ! ! A19 A(3,11,13) 85.8886 calculate D2E/DX2 analytically ! ! A20 A(3,11,14) 109.8665 calculate D2E/DX2 analytically ! ! A21 A(10,11,13) 112.7477 calculate D2E/DX2 analytically ! ! A22 A(10,11,14) 98.8922 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1589 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 122.207 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 121.9328 calculate D2E/DX2 analytically ! ! A26 A(2,14,11) 109.8725 calculate D2E/DX2 analytically ! ! A27 A(2,14,15) 86.1741 calculate D2E/DX2 analytically ! ! A28 A(2,14,16) 86.1507 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 98.8218 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 113.1146 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 70.0842 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 121.8983 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 122.1336 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1327 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -171.1032 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 25.4787 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) -60.5977 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -1.1587 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -164.5769 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) 109.3467 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0045 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) 170.4134 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.3271 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 0.0818 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,11) 52.105 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,15) -70.5074 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,16) 174.9613 calculate D2E/DX2 analytically ! ! D14 D(6,2,14,11) 177.5989 calculate D2E/DX2 analytically ! ! D15 D(6,2,14,15) 54.9864 calculate D2E/DX2 analytically ! ! D16 D(6,2,14,16) -59.5449 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,1) 170.8821 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,8) 0.8583 calculate D2E/DX2 analytically ! ! D19 D(10,3,4,1) -25.1943 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,8) 164.7819 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,1) 60.2287 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,8) -109.7951 calculate D2E/DX2 analytically ! ! D23 D(4,3,10,12) 117.5525 calculate D2E/DX2 analytically ! ! D24 D(7,3,10,12) -77.2664 calculate D2E/DX2 analytically ! ! D25 D(4,3,11,12) -174.9116 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,13) 70.4759 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,14) -52.063 calculate D2E/DX2 analytically ! ! D28 D(7,3,11,12) 59.5635 calculate D2E/DX2 analytically ! ! D29 D(7,3,11,13) -55.049 calculate D2E/DX2 analytically ! ! D30 D(7,3,11,14) -177.5879 calculate D2E/DX2 analytically ! ! D31 D(3,10,11,12) 122.535 calculate D2E/DX2 analytically ! ! D32 D(3,11,14,2) 0.0016 calculate D2E/DX2 analytically ! ! D33 D(3,11,14,9) -26.2394 calculate D2E/DX2 analytically ! ! D34 D(3,11,14,15) 98.1304 calculate D2E/DX2 analytically ! ! D35 D(3,11,14,16) -98.2046 calculate D2E/DX2 analytically ! ! D36 D(10,11,14,2) 26.1859 calculate D2E/DX2 analytically ! ! D37 D(10,11,14,9) -0.0551 calculate D2E/DX2 analytically ! ! D38 D(10,11,14,15) 124.3146 calculate D2E/DX2 analytically ! ! D39 D(10,11,14,16) -72.0204 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,2) 97.9563 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) 71.7153 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -163.9149 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.25 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,2) -97.7784 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,9) -124.0194 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.3504 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 164.0154 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 -1.225616 -0.762542 -0.293768 2 6 0 -0.373079 -1.438764 0.516523 3 6 0 -0.478856 1.414885 0.515024 4 6 0 -1.278855 0.677000 -0.294342 5 1 0 -1.777373 -1.276908 -1.080811 6 1 0 -0.223671 -2.506581 0.425681 7 1 0 -0.405642 2.490231 0.421549 8 1 0 -1.868236 1.148505 -1.081017 9 1 0 0.004357 -1.031205 1.448635 10 1 0 -0.068191 1.036804 1.445182 11 6 0 1.477703 0.726286 -0.254137 12 1 0 1.911862 1.319522 0.540150 13 1 0 1.237078 1.289536 -1.147179 14 6 0 1.522842 -0.628926 -0.251365 15 1 0 1.325663 -1.209984 -1.143940 16 1 0 1.999321 -1.187552 0.544135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356712 0.000000 3 C 2.439874 2.855609 0.000000 4 C 1.440526 2.440162 1.356299 0.000000 5 H 1.090158 2.133006 3.388006 2.164442 0.000000 6 H 2.136158 1.082039 3.930776 3.430311 2.489097 7 H 3.429952 3.930278 1.081881 2.136073 4.281363 8 H 2.164445 3.388449 2.132764 1.090204 2.427114 9 H 2.149647 1.085078 2.662420 2.757275 3.103712 10 H 2.757032 2.661541 1.084797 2.149677 3.828212 11 C 3.086440 2.950721 2.212216 2.757292 3.910460 12 H 3.856706 3.581851 2.392751 3.360043 4.793685 13 H 3.317257 3.578286 2.392292 2.726252 3.959540 14 C 2.752031 2.200001 2.961640 3.091407 3.463998 15 H 2.726173 2.386462 3.591433 3.326566 3.104400 16 H 3.359008 2.385823 3.593729 3.863423 4.112402 6 7 8 9 10 6 H 0.000000 7 H 5.000126 0.000000 8 H 4.281867 2.489400 0.000000 9 H 1.809742 3.691005 3.828430 0.000000 10 H 3.690411 1.809461 3.103920 2.069284 0.000000 11 C 3.715946 2.667404 3.472363 2.856389 2.318166 12 H 4.383226 2.599125 4.116621 3.160670 2.195364 13 H 4.360984 2.569262 3.109219 3.693737 2.913406 14 C 2.652223 3.728405 3.917524 2.314654 2.860824 15 H 2.558380 4.374902 3.970821 2.915348 3.700600 16 H 2.587578 4.396017 4.801695 2.196007 3.167689 11 12 13 14 15 11 C 0.000000 12 H 1.082273 0.000000 13 H 1.082901 1.817502 0.000000 14 C 1.355966 2.138757 2.136502 0.000000 15 H 2.136354 3.094865 2.501091 1.083143 0.000000 16 H 2.138247 2.508602 3.094757 1.082550 1.817668 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 1.225616 0.762542 -0.293768 2 6 0 0.373079 1.438764 0.516523 3 6 0 0.478856 -1.414885 0.515024 4 6 0 1.278855 -0.677000 -0.294342 5 1 0 1.777373 1.276908 -1.080811 6 1 0 0.223672 2.506581 0.425681 7 1 0 0.405642 -2.490231 0.421549 8 1 0 1.868236 -1.148505 -1.081017 9 1 0 -0.004357 1.031205 1.448635 10 1 0 0.068191 -1.036804 1.445182 11 6 0 -1.477703 -0.726286 -0.254137 12 1 0 -1.911862 -1.319522 0.540150 13 1 0 -1.237078 -1.289536 -1.147179 14 6 0 -1.522842 0.628926 -0.251365 15 1 0 -1.325663 1.209984 -1.143940 16 1 0 -1.999321 1.187552 0.544135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3367018 3.7667674 2.4004643 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.316078945816 1.440995177636 -0.555140861201 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 0.705017745588 2.718869875235 0.976087216742 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 0.904906260511 -2.673745252929 0.973254517268 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 2.416685547624 -1.279344978669 -0.556225564001 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 3.358748756301 2.413005847413 -2.042436586005 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.422677935020 4.736751620052 0.804420715378 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 H7 Shell 7 S 6 bf 19 - 19 0.766551457163 -4.705854664181 0.796612366997 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 20 - 20 3.530454052682 -2.170360515041 -2.042825869589 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 21 - 21 -0.008233076527 1.948695120622 2.737523621918 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.128862016765 -1.959275556319 2.730998397581 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.792454159860 -1.372481010216 -0.480249124828 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -3.612895985486 -2.493534423208 1.020735776083 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -2.337739015639 -2.436869342784 -2.167853929993 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -2.877754010910 1.188498538334 -0.475010803988 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.505139488720 2.286538953364 -2.161733107048 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -3.778168624172 2.244148863735 1.028266334723 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 143.6141145759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108217206098 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0051 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=1.61D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.53D-03 Max=3.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.41D-04 Max=4.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.52D-05 Max=6.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.25D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.41D-06 Max=2.19D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.76D-07 Max=3.76D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=7.27D-08 Max=8.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.49D-08 Max=1.27D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=9.67D-09 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 -- -1.05868 -0.95792 -0.93343 -0.80524 -0.75249 Alpha occ. eigenvalues -- -0.66043 -0.62069 -0.58876 -0.53678 -0.51516 Alpha occ. eigenvalues -- -0.50761 -0.46083 -0.45521 -0.43926 -0.42895 Alpha occ. eigenvalues -- -0.33574 -0.33337 Alpha virt. eigenvalues -- 0.01644 0.03819 0.09242 0.17663 0.19505 Alpha virt. eigenvalues -- 0.20992 0.21536 0.21695 0.21986 0.22176 Alpha virt. eigenvalues -- 0.22884 0.23606 0.23719 0.23874 0.24636 Alpha virt. eigenvalues -- 0.24642 0.24902 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05868 -0.95792 -0.93343 -0.80524 -0.75249 1 1 C 1S 0.41873 -0.28976 0.30404 -0.28020 -0.17260 2 1PX -0.08611 -0.01384 -0.09049 -0.15516 -0.01413 3 1PY -0.06117 0.05957 0.20383 0.19807 -0.11176 4 1PZ 0.06381 -0.01587 0.07080 0.18348 -0.00792 5 2 C 1S 0.35303 -0.10031 0.47183 0.36085 -0.03145 6 1PX 0.04386 -0.10962 0.06027 -0.07399 -0.15506 7 1PY -0.09831 0.03836 0.00447 0.08383 0.02057 8 1PZ -0.06173 0.04054 -0.06663 0.12297 0.06015 9 3 C 1S 0.35111 -0.11454 -0.46951 0.36215 0.02816 10 1PX 0.03688 -0.10697 -0.05748 -0.06704 0.15286 11 1PY 0.10147 -0.04639 0.00049 -0.08894 0.03094 12 1PZ -0.06144 0.04271 0.06585 0.12207 -0.06221 13 4 C 1S 0.41805 -0.29821 -0.29745 -0.27841 0.17491 14 1PX -0.08998 -0.00695 0.07577 -0.14033 0.02441 15 1PY 0.05514 -0.05447 0.21121 -0.21034 -0.10913 16 1PZ 0.06365 -0.01791 -0.07033 0.18348 0.00490 17 5 H 1S 0.13903 -0.11716 0.13808 -0.19445 -0.11053 18 6 H 1S 0.12175 -0.02083 0.22156 0.21490 0.01304 19 7 H 1S 0.12077 -0.02753 -0.22083 0.21536 -0.01390 20 8 H 1S 0.13873 -0.12091 -0.13523 -0.19348 0.11316 21 9 H 1S 0.16398 -0.00746 0.17140 0.23419 0.04749 22 10 H 1S 0.16325 -0.01260 -0.17154 0.23431 -0.05086 23 11 C 1S 0.27532 0.51146 -0.11084 -0.11880 -0.40889 24 1PX 0.04144 -0.04072 -0.02999 0.04822 0.01348 25 1PY 0.06710 0.15260 0.07211 -0.07525 0.28924 26 1PZ 0.01241 -0.00211 -0.00877 0.05670 -0.00136 27 12 H 1S 0.11374 0.20581 -0.07537 -0.01033 -0.29339 28 13 H 1S 0.11882 0.19264 -0.07809 -0.05218 -0.27547 29 14 C 1S 0.27638 0.51454 0.09471 -0.11468 0.40916 30 1PX 0.04614 -0.03014 0.02694 0.04333 -0.03446 31 1PY -0.06351 -0.15276 0.07930 0.08105 0.28731 32 1PZ 0.01226 -0.00255 0.00940 0.05735 0.00170 33 15 H 1S 0.11932 0.19493 0.07201 -0.04967 0.27561 34 16 H 1S 0.11430 0.20807 0.06880 -0.00760 0.29319 6 7 8 9 10 O O O O O Eigenvalues -- -0.66043 -0.62069 -0.58876 -0.53678 -0.51516 1 1 C 1S 0.27871 -0.00468 0.02479 -0.01695 -0.01285 2 1PX 0.06433 0.11351 0.19579 0.17081 0.13522 3 1PY 0.16011 0.30904 -0.03109 -0.27614 0.01267 4 1PZ -0.12144 -0.22945 -0.14368 -0.18697 -0.05132 5 2 C 1S -0.24294 0.06207 -0.00869 -0.00403 0.03624 6 1PX 0.16157 0.01385 -0.08628 -0.25804 -0.01292 7 1PY -0.11441 0.35299 0.09792 0.04060 0.04315 8 1PZ -0.25306 -0.15288 0.14809 0.28880 0.16708 9 3 C 1S 0.24317 0.06098 -0.00772 -0.00383 0.03241 10 1PX -0.15370 0.03984 -0.07977 -0.25476 -0.01424 11 1PY -0.12776 -0.34977 -0.10491 -0.05684 -0.07896 12 1PZ 0.25123 -0.15419 0.14793 0.28937 0.15994 13 4 C 1S -0.27848 -0.00359 0.02330 -0.01610 -0.01665 14 1PX -0.07613 0.13633 0.19211 0.14956 0.14678 15 1PY 0.15380 -0.30013 0.04635 0.28792 -0.00314 16 1PZ 0.12015 -0.23026 -0.14301 -0.18611 -0.06697 17 5 H 1S 0.25582 0.23860 0.14059 0.06098 0.07737 18 6 H 1S -0.19228 0.26415 0.06171 0.04243 0.03557 19 7 H 1S 0.19353 0.26288 0.06272 0.04051 0.05966 20 8 H 1S -0.25482 0.23965 0.13911 0.06108 0.08806 21 9 H 1S -0.24391 -0.15187 0.10013 0.23094 0.11496 22 10 H 1S 0.24286 -0.15254 0.10061 0.23238 0.10217 23 11 C 1S -0.14483 0.01684 -0.00418 -0.02421 0.01108 24 1PX 0.01972 -0.00154 -0.18742 0.13156 0.06922 25 1PY 0.10007 -0.07420 -0.05132 -0.20606 0.56314 26 1PZ 0.04061 -0.13451 0.43570 -0.21080 -0.04576 27 12 H 1S -0.07863 -0.02710 0.28156 -0.06012 -0.26229 28 13 H 1S -0.12201 0.11293 -0.24468 0.20157 -0.17420 29 14 C 1S 0.14538 0.01416 -0.00417 -0.02426 0.01202 30 1PX -0.02712 -0.00599 -0.19051 0.11690 0.10763 31 1PY 0.09765 0.07282 0.03694 0.21522 -0.55692 32 1PZ -0.04341 -0.13436 0.43616 -0.20935 -0.04456 33 15 H 1S 0.12359 0.11147 -0.24477 0.20092 -0.17627 34 16 H 1S 0.07727 -0.02901 0.28188 -0.05995 -0.26014 11 12 13 14 15 O O O O O Eigenvalues -- -0.50761 -0.46083 -0.45521 -0.43926 -0.42895 1 1 C 1S -0.05639 0.07527 0.02263 0.05038 -0.02046 2 1PX 0.16293 0.24212 0.32019 0.02119 -0.11218 3 1PY 0.01820 0.02820 0.13642 -0.41714 0.00586 4 1PZ -0.22600 -0.21347 0.28258 0.16835 0.12712 5 2 C 1S -0.04992 -0.04297 -0.00046 0.00688 0.00132 6 1PX -0.09705 -0.12289 0.30683 0.03510 0.10771 7 1PY 0.48407 -0.06549 -0.00847 0.32634 0.07582 8 1PZ -0.07695 0.31060 0.24126 -0.05877 -0.20109 9 3 C 1S 0.05230 0.04286 -0.00013 0.00683 -0.00136 10 1PX 0.06254 0.12891 0.30230 0.05688 -0.11209 11 1PY 0.48600 -0.05613 0.03010 -0.32228 0.06800 12 1PZ 0.08871 -0.31007 0.24073 -0.05979 0.20091 13 4 C 1S 0.05543 -0.07509 0.02230 0.05036 0.02062 14 1PX -0.15373 -0.24330 0.32965 -0.01016 0.11206 15 1PY 0.00434 0.00985 -0.11235 0.41748 0.01264 16 1PZ 0.22361 0.21419 0.28051 0.16730 -0.12609 17 5 H 1S 0.15558 0.27884 0.03383 -0.22962 -0.14038 18 6 H 1S 0.34197 -0.08337 -0.05696 0.27232 0.06346 19 7 H 1S -0.33907 0.08337 -0.05686 0.27182 -0.06392 20 8 H 1S -0.15015 -0.27911 0.03520 -0.22900 0.14078 21 9 H 1S -0.16211 0.23051 0.07285 -0.17379 -0.16769 22 10 H 1S 0.16893 -0.23076 0.07218 -0.17370 0.16721 23 11 C 1S 0.01507 0.00479 0.02031 0.00644 -0.00390 24 1PX 0.00638 0.09348 -0.30030 -0.14770 0.16867 25 1PY 0.01924 -0.00236 -0.06659 0.05906 0.00993 26 1PZ 0.03284 -0.24376 -0.18397 -0.03175 -0.39551 27 12 H 1S 0.01401 -0.17939 0.02460 0.00215 -0.30123 28 13 H 1S -0.02727 0.18385 0.08600 -0.02608 0.29198 29 14 C 1S -0.01422 -0.00471 0.02014 0.00563 0.00394 30 1PX -0.00121 -0.09438 -0.30555 -0.14384 -0.16948 31 1PY -0.02190 -0.00810 0.04711 -0.06897 -0.00312 32 1PZ -0.03502 0.24192 -0.18620 -0.03187 0.39572 33 15 H 1S 0.01368 -0.18229 0.08868 -0.02622 -0.29222 34 16 H 1S -0.03216 0.17949 0.02440 0.00239 0.30165 16 17 18 19 20 O O V V V Eigenvalues -- -0.33574 -0.33337 0.01644 0.03819 0.09242 1 1 C 1S 0.00552 0.00190 -0.00590 0.01548 0.05080 2 1PX 0.21431 0.33585 -0.29073 0.29833 0.33206 3 1PY 0.00494 0.04738 -0.05798 0.01206 0.01215 4 1PZ 0.16368 0.32583 -0.24484 0.23530 0.29655 5 2 C 1S -0.03741 -0.05584 -0.05495 -0.01455 0.03523 6 1PX -0.03044 0.46637 0.46812 -0.06906 -0.34216 7 1PY 0.02172 0.16380 0.13490 -0.00737 -0.09390 8 1PZ -0.07924 0.27197 0.30082 -0.05290 -0.19451 9 3 C 1S -0.05966 0.02749 -0.05439 0.01249 -0.03371 10 1PX 0.22546 -0.42400 0.47480 0.09098 0.34359 11 1PY -0.08885 0.09933 -0.10124 -0.00676 -0.06821 12 1PZ 0.07518 -0.27547 0.30053 0.06708 0.19275 13 4 C 1S 0.00541 0.00105 -0.00552 -0.01555 -0.05052 14 1PX 0.35763 -0.17957 -0.28349 -0.31006 -0.33080 15 1PY -0.00228 0.02393 0.03667 -0.00828 -0.01255 16 1PZ 0.30948 -0.19472 -0.23707 -0.24575 -0.29566 17 5 H 1S -0.00254 -0.04387 -0.02456 -0.00837 -0.00439 18 6 H 1S 0.00874 0.03529 0.00622 -0.00046 0.01799 19 7 H 1S 0.02697 -0.02567 0.00573 -0.00046 -0.01796 20 8 H 1S -0.02553 0.03635 -0.02471 0.00698 0.00456 21 9 H 1S -0.08109 -0.03775 0.01489 -0.05732 -0.01295 22 10 H 1S -0.08841 -0.00903 0.01211 0.05698 0.01303 23 11 C 1S 0.06957 -0.02114 0.02820 -0.04514 0.04068 24 1PX 0.46968 0.27956 0.15110 -0.53223 0.33721 25 1PY -0.07248 0.01777 -0.02286 0.03008 -0.02409 26 1PZ 0.17013 0.13600 0.06362 -0.20985 0.13839 27 12 H 1S 0.02499 -0.02559 0.03720 0.03492 0.00316 28 13 H 1S 0.04488 -0.05420 0.03119 0.02603 0.00180 29 14 C 1S 0.04974 0.05493 0.02644 0.04805 -0.04221 30 1PX 0.53983 0.00359 0.12293 0.53408 -0.33760 31 1PY 0.08927 0.05274 0.03009 0.06767 -0.04734 32 1PZ 0.21532 -0.02670 0.05309 0.21181 -0.13931 33 15 H 1S 0.00966 0.07018 0.03304 -0.02558 -0.00202 34 16 H 1S 0.00769 0.03521 0.03937 -0.03406 -0.00388 21 22 23 24 25 V V V V V Eigenvalues -- 0.17663 0.19505 0.20992 0.21536 0.21695 1 1 C 1S -0.20930 0.02159 0.03585 -0.02421 -0.24820 2 1PX -0.04226 -0.27165 -0.01173 -0.02744 0.11524 3 1PY 0.58082 0.02019 0.02376 -0.01311 -0.14142 4 1PZ 0.02598 0.29640 0.01245 0.01696 -0.11286 5 2 C 1S -0.01362 -0.10172 -0.02933 0.04926 0.13895 6 1PX -0.09545 -0.20263 -0.01530 -0.01481 0.13689 7 1PY 0.18622 0.02451 0.05264 0.00015 -0.42570 8 1PZ -0.00254 0.30727 -0.01156 0.04143 0.01052 9 3 C 1S 0.01369 -0.10087 -0.02894 -0.04986 0.13551 10 1PX 0.08125 -0.19946 -0.01077 0.01296 0.10351 11 1PY 0.19164 -0.03954 -0.05304 -0.00769 0.43053 12 1PZ 0.00347 0.30472 -0.01200 -0.04084 0.01192 13 4 C 1S 0.20978 0.01948 0.03507 0.02897 -0.24112 14 1PX -0.00136 -0.26849 -0.00984 0.02670 0.10269 15 1PY 0.58214 -0.04040 -0.02435 -0.01382 0.15142 16 1PZ -0.02520 0.29554 0.01200 -0.01550 -0.11160 17 5 H 1S -0.08278 0.35158 -0.02093 0.05368 0.11282 18 6 H 1S -0.24203 0.06847 -0.03232 -0.03243 0.31845 19 7 H 1S 0.24122 0.06765 -0.03211 0.02423 0.31770 20 8 H 1S 0.08283 0.35215 -0.02057 -0.05637 0.10952 21 9 H 1S 0.08557 -0.25344 0.04073 -0.07211 -0.23138 22 10 H 1S -0.08576 -0.25186 0.04064 0.07506 -0.22894 23 11 C 1S 0.00523 0.00823 -0.02484 0.11355 0.01900 24 1PX -0.00082 0.00532 0.16390 0.04028 0.00986 25 1PY 0.00679 -0.00579 0.02585 0.60508 -0.01104 26 1PZ 0.00094 -0.00412 -0.39686 0.01251 -0.05462 27 12 H 1S 0.00362 0.00182 0.40986 0.23200 0.03881 28 13 H 1S -0.00007 -0.01419 -0.36573 0.21961 -0.07226 29 14 C 1S -0.00502 0.00811 -0.02416 -0.11137 0.01734 30 1PX 0.00022 0.00507 0.16666 -0.08113 0.00731 31 1PY 0.00694 0.00618 -0.01677 0.60252 0.02251 32 1PZ -0.00072 -0.00425 -0.40008 -0.01212 -0.05543 33 15 H 1S 0.00005 -0.01407 -0.36669 -0.22326 -0.07684 34 16 H 1S -0.00407 0.00178 0.41363 -0.23257 0.03485 26 27 28 29 30 V V V V V Eigenvalues -- 0.21986 0.22176 0.22884 0.23606 0.23719 1 1 C 1S -0.32759 0.34995 -0.01787 0.09211 0.05634 2 1PX 0.24292 0.11835 0.07955 -0.06591 0.03300 3 1PY -0.08661 -0.03021 -0.04213 -0.26294 -0.01813 4 1PZ -0.19469 -0.16603 -0.10266 0.11227 -0.05224 5 2 C 1S 0.19545 -0.14689 0.41989 0.19721 0.05747 6 1PX 0.25336 0.01315 -0.05654 -0.05038 -0.00386 7 1PY -0.07002 0.15036 0.10765 0.36573 0.04826 8 1PZ -0.34879 -0.11369 0.13242 -0.02367 0.01780 9 3 C 1S -0.19685 0.14489 0.41505 -0.20187 -0.06394 10 1PX -0.24934 -0.02257 -0.04971 0.02834 0.00218 11 1PY -0.09352 0.15267 -0.10380 0.37009 0.04942 12 1PZ 0.34890 0.11080 0.13157 0.01771 -0.01953 13 4 C 1S 0.32867 -0.35358 -0.02401 -0.09906 -0.05606 14 1PX -0.23843 -0.11615 0.07533 0.08303 -0.03311 15 1PY -0.10506 -0.03674 0.04270 -0.25255 -0.02110 16 1PZ 0.19784 0.16651 -0.10019 -0.10900 0.05358 17 5 H 1S 0.04440 -0.41908 -0.06329 0.14230 -0.07431 18 6 H 1S -0.08992 -0.03963 -0.37227 -0.44680 -0.06143 19 7 H 1S 0.08653 0.04432 -0.36283 0.45129 0.06692 20 8 H 1S -0.04180 0.42274 -0.05904 -0.13305 0.07537 21 9 H 1S 0.21489 0.28585 -0.33548 -0.01442 -0.03075 22 10 H 1S -0.21343 -0.28349 -0.33490 0.02241 0.03629 23 11 C 1S 0.00474 0.07194 0.08515 0.04155 -0.50355 24 1PX 0.01579 -0.01739 -0.00574 -0.01156 0.09867 25 1PY 0.02155 0.10290 -0.06449 -0.02780 -0.13583 26 1PZ -0.00210 0.01621 -0.01595 0.01968 -0.08039 27 12 H 1S 0.01291 -0.00922 -0.06008 -0.06339 0.36963 28 13 H 1S 0.00519 0.01198 -0.09460 -0.02949 0.21383 29 14 C 1S -0.00476 -0.07213 0.09001 -0.04401 0.50829 30 1PX -0.01718 0.01075 -0.01137 0.01363 -0.09108 31 1PY 0.02041 0.10379 0.05845 -0.02871 -0.13891 32 1PZ 0.00195 -0.01591 -0.01719 -0.01923 0.07835 33 15 H 1S -0.00551 -0.01200 -0.09593 0.03226 -0.21941 34 16 H 1S -0.01249 0.00964 -0.06041 0.06518 -0.37381 31 32 33 34 V V V V Eigenvalues -- 0.23874 0.24636 0.24642 0.24902 1 1 C 1S -0.30833 0.01174 0.00155 0.03573 2 1PX -0.04397 0.01095 0.03548 0.18987 3 1PY -0.24497 -0.00423 0.01107 0.05394 4 1PZ 0.11512 -0.00456 -0.02994 -0.25860 5 2 C 1S 0.10355 0.03443 0.08616 0.32107 6 1PX 0.14047 -0.01991 -0.02934 -0.03234 7 1PY 0.13676 -0.00030 -0.02393 -0.10758 8 1PZ -0.23946 0.02135 0.04574 0.15996 9 3 C 1S 0.10786 0.04225 0.07245 -0.32633 10 1PX 0.15106 -0.01126 -0.03390 0.04266 11 1PY -0.13327 0.01683 0.01088 -0.10577 12 1PZ -0.24180 0.02055 0.04173 -0.16228 13 4 C 1S -0.30578 -0.00696 0.00854 -0.03554 14 1PX 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0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.04437 17 5 H 1S 0.00000 0.86291 18 6 H 1S 0.00000 0.00000 0.86193 19 7 H 1S 0.00000 0.00000 0.00000 0.86177 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86304 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84721 22 10 H 1S 0.00000 0.84711 23 11 C 1S 0.00000 0.00000 1.11794 24 1PX 0.00000 0.00000 0.00000 1.02474 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02802 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11755 27 12 H 1S 0.00000 0.86154 28 13 H 1S 0.00000 0.00000 0.85448 29 14 C 1S 0.00000 0.00000 0.00000 1.11785 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02453 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02748 32 1PZ 0.00000 1.11726 33 15 H 1S 0.00000 0.00000 0.85455 34 16 H 1S 0.00000 0.00000 0.00000 0.86156 Gross orbital populations: 1 1 1 C 1S 1.10231 2 1PX 1.00465 3 1PY 0.99025 4 1PZ 1.04531 5 2 C 1S 1.12342 6 1PX 0.99503 7 1PY 1.09525 8 1PZ 1.06806 9 3 C 1S 1.12338 10 1PX 0.99795 11 1PY 1.09389 12 1PZ 1.06847 13 4 C 1S 1.10223 14 1PX 1.00734 15 1PY 0.98664 16 1PZ 1.04437 17 5 H 1S 0.86291 18 6 H 1S 0.86193 19 7 H 1S 0.86177 20 8 H 1S 0.86304 21 9 H 1S 0.84721 22 10 H 1S 0.84711 23 11 C 1S 1.11794 24 1PX 1.02474 25 1PY 1.02802 26 1PZ 1.11755 27 12 H 1S 0.86154 28 13 H 1S 0.85448 29 14 C 1S 1.11785 30 1PX 1.02453 31 1PY 1.02748 32 1PZ 1.11726 33 15 H 1S 0.85455 34 16 H 1S 0.86156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142518 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.281749 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.283697 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140577 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862908 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861929 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861772 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863035 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847211 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847109 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288243 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861538 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854484 0.000000 0.000000 0.000000 14 C 0.000000 4.287113 0.000000 0.000000 15 H 0.000000 0.000000 0.854550 0.000000 16 H 0.000000 0.000000 0.000000 0.861564 Mulliken charges: 1 1 C -0.142518 2 C -0.281749 3 C -0.283697 4 C -0.140577 5 H 0.137092 6 H 0.138071 7 H 0.138228 8 H 0.136965 9 H 0.152789 10 H 0.152891 11 C -0.288243 12 H 0.138462 13 H 0.145516 14 C -0.287113 15 H 0.145450 16 H 0.138436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005426 2 C 0.009110 3 C 0.007421 4 C -0.003612 11 C -0.004266 14 C -0.003227 APT charges: 1 1 C -0.142518 2 C -0.281749 3 C -0.283697 4 C -0.140577 5 H 0.137092 6 H 0.138071 7 H 0.138228 8 H 0.136965 9 H 0.152789 10 H 0.152891 11 C -0.288243 12 H 0.138462 13 H 0.145516 14 C -0.287113 15 H 0.145450 16 H 0.138436 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005426 2 C 0.009110 3 C 0.007421 4 C -0.003612 11 C -0.004266 14 C -0.003227 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3132 Y= -0.0028 Z= 0.1316 Tot= 0.3398 N-N= 1.436141145759D+02 E-N=-2.452066202462D+02 KE=-2.102407159505D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058680 -1.073647 2 O -0.957917 -0.974658 3 O -0.933434 -0.943630 4 O -0.805239 -0.816501 5 O -0.752493 -0.778611 6 O -0.660432 -0.681619 7 O -0.620687 -0.612242 8 O -0.588755 -0.586162 9 O -0.536777 -0.502276 10 O -0.515164 -0.490778 11 O -0.507607 -0.505108 12 O -0.460834 -0.479659 13 O -0.455210 -0.447322 14 O -0.439263 -0.447021 15 O -0.428950 -0.459666 16 O -0.335745 -0.355867 17 O -0.333365 -0.357270 18 V 0.016440 -0.262574 19 V 0.038187 -0.252216 20 V 0.092418 -0.219794 21 V 0.176633 -0.175815 22 V 0.195055 -0.201262 23 V 0.209915 -0.237624 24 V 0.215362 -0.161108 25 V 0.216951 -0.197066 26 V 0.219856 -0.165447 27 V 0.221762 -0.241883 28 V 0.228840 -0.244862 29 V 0.236064 -0.196184 30 V 0.237187 -0.235227 31 V 0.238737 -0.203275 32 V 0.246359 -0.205171 33 V 0.246418 -0.222280 34 V 0.249017 -0.209130 Total kinetic energy from orbitals=-2.102407159505D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.492 -0.539 56.810 -12.592 -0.452 26.004 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 -0.000013691 -0.000000168 -0.000004734 2 6 -0.018003033 -0.007723834 0.007330216 3 6 -0.017905454 0.006386537 0.007064976 4 6 0.000021162 -0.000058545 -0.000016704 5 1 -0.000011686 -0.000004737 0.000010497 6 1 0.000006122 0.000022157 -0.000025424 7 1 -0.000003622 -0.000028669 -0.000006160 8 1 0.000004194 0.000005912 -0.000008086 9 1 -0.000020100 0.000012010 -0.000014492 10 1 -0.000005197 -0.000012362 0.000007504 11 6 0.017899475 -0.006290130 -0.007084379 12 1 0.000005419 -0.000012914 0.000020502 13 1 0.000014594 -0.000000867 0.000011275 14 6 0.018030577 0.007680066 -0.007322214 15 1 -0.000037818 0.000024502 0.000020023 16 1 0.000019058 0.000001041 0.000017201 ------------------------------------------------------------------- Cartesian Forces: Max 0.018030577 RMS 0.005945347 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017008844 RMS 0.002563015 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01613 0.00168 0.00604 0.00848 0.01035 Eigenvalues --- 0.01173 0.01311 0.01496 0.01624 0.01872 Eigenvalues --- 0.02108 0.02293 0.02540 0.02645 0.03103 Eigenvalues --- 0.03398 0.04022 0.04268 0.04504 0.05447 Eigenvalues --- 0.05855 0.06011 0.06612 0.08075 0.09138 Eigenvalues --- 0.10755 0.10973 0.12142 0.21817 0.22676 Eigenvalues --- 0.25045 0.26079 0.26439 0.27080 0.27241 Eigenvalues --- 0.27336 0.27686 0.27913 0.40322 0.60498 Eigenvalues --- 0.61927 0.69653 Eigenvectors required to have negative eigenvalues: R6 R10 D2 D19 D5 1 -0.52530 -0.48915 0.24809 -0.21829 0.19429 D42 D47 D20 A17 D23 1 0.18399 -0.17937 -0.16896 -0.15671 0.13766 RFO step: Lambda0=1.432244240D-02 Lambda=-3.97448249D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.615 Iteration 1 RMS(Cart)= 0.02611645 RMS(Int)= 0.00146415 Iteration 2 RMS(Cart)= 0.00113384 RMS(Int)= 0.00086488 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00086488 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56381 0.00044 0.00000 0.02315 0.02328 2.58709 R2 2.72220 0.00110 0.00000 -0.03169 -0.03148 2.69072 R3 2.06010 0.00000 0.00000 -0.00109 -0.00109 2.05901 R4 2.04476 -0.00002 0.00000 0.00129 0.00129 2.04605 R5 2.05050 -0.00080 0.00000 -0.00011 0.00032 2.05082 R6 4.15740 0.01701 0.00000 -0.15021 -0.15013 4.00727 R7 2.56303 0.00075 0.00000 0.02332 0.02342 2.58645 R8 2.04446 -0.00003 0.00000 0.00117 0.00117 2.04563 R9 2.04997 0.00001 0.00000 0.00004 0.00065 2.05062 R10 4.18048 0.01489 0.00000 -0.15924 -0.15959 4.02089 R11 2.06019 0.00001 0.00000 -0.00102 -0.00102 2.05916 R12 4.37406 0.00355 0.00000 -0.00474 -0.00501 4.36905 R13 4.38070 0.00369 0.00000 -0.01254 -0.01258 4.36812 R14 4.14864 0.00190 0.00000 0.07175 0.07162 4.22025 R15 2.04520 -0.00120 0.00000 0.00009 0.00021 2.04541 R16 2.04639 -0.00001 0.00000 0.00111 0.00111 2.04750 R17 2.56241 -0.00112 0.00000 0.02709 0.02688 2.58929 R18 2.04684 -0.00002 0.00000 0.00099 0.00099 2.04783 R19 2.04572 0.00002 0.00000 0.00078 0.00078 2.04651 A1 2.11946 -0.00007 0.00000 -0.01315 -0.01369 2.10577 A2 2.11070 0.00001 0.00000 -0.00743 -0.00730 2.10341 A3 2.04038 0.00013 0.00000 0.01683 0.01697 2.05734 A4 2.12763 -0.00004 0.00000 -0.01226 -0.01264 2.11499 A5 2.14649 0.00093 0.00000 -0.00906 -0.01110 2.13540 A6 1.72095 0.00327 0.00000 0.03197 0.03224 1.75319 A7 1.97660 -0.00022 0.00000 -0.00167 -0.00350 1.97309 A8 1.78746 -0.00034 0.00000 -0.01346 -0.01356 1.77389 A9 2.12835 -0.00022 0.00000 -0.01328 -0.01370 2.11466 A10 2.14761 0.00038 0.00000 -0.01035 -0.01345 2.13416 A11 1.71616 0.00319 0.00000 0.03477 0.03512 1.75127 A12 1.97674 0.00020 0.00000 0.00071 -0.00031 1.97644 A13 1.79210 -0.00005 0.00000 -0.01401 -0.01427 1.77783 A14 2.11956 0.00026 0.00000 -0.01279 -0.01337 2.10619 A15 2.04032 -0.00003 0.00000 0.01665 0.01679 2.05711 A16 2.11085 -0.00014 0.00000 -0.00757 -0.00741 2.10344 A17 1.51384 0.00494 0.00000 -0.06356 -0.06317 1.45066 A18 1.49974 -0.00099 0.00000 0.04598 0.04613 1.54587 A19 1.49904 0.00073 0.00000 0.06126 0.06221 1.56125 A20 1.91753 -0.00047 0.00000 0.00244 0.00226 1.91979 A21 1.96782 -0.00013 0.00000 0.06663 0.06652 2.03433 A22 1.72599 0.00042 0.00000 -0.00071 0.00007 1.72606 A23 1.99245 -0.00027 0.00000 0.00068 -0.00305 1.98940 A24 2.13291 0.00118 0.00000 -0.01175 -0.01264 2.12028 A25 2.12813 -0.00074 0.00000 -0.01673 -0.01883 2.10930 A26 1.91764 -0.00146 0.00000 0.00111 0.00074 1.91838 A27 1.50402 0.00102 0.00000 0.06448 0.06553 1.56956 A28 1.50361 0.00027 0.00000 0.04836 0.04892 1.55253 A29 1.72477 -0.00010 0.00000 -0.00289 -0.00184 1.72293 A30 1.97422 -0.00015 0.00000 0.06897 0.06882 2.04305 A31 1.22320 0.00039 0.00000 0.04492 0.04478 1.26798 A32 2.12753 -0.00068 0.00000 -0.01714 -0.01933 2.10820 A33 2.13163 0.00075 0.00000 -0.01296 -0.01445 2.11719 A34 1.99199 0.00000 0.00000 0.00015 -0.00345 1.98854 D1 -2.98631 -0.00040 0.00000 0.02040 0.02025 -2.96607 D2 0.44469 -0.00325 0.00000 0.12098 0.12060 0.56529 D3 -1.05763 0.00153 0.00000 0.02190 0.02138 -1.03625 D4 -0.02022 0.00013 0.00000 -0.00373 -0.00353 -0.02376 D5 -2.87241 -0.00272 0.00000 0.09685 0.09682 -2.77559 D6 1.90846 0.00206 0.00000 -0.00223 -0.00241 1.90606 D7 0.00008 -0.00008 0.00000 0.00066 0.00068 0.00076 D8 2.97428 0.00051 0.00000 -0.02473 -0.02477 2.94951 D9 -2.97277 -0.00058 0.00000 0.02606 0.02609 -2.94668 D10 0.00143 0.00001 0.00000 0.00066 0.00064 0.00207 D11 0.90940 -0.00160 0.00000 -0.00181 -0.00176 0.90765 D12 -1.23059 -0.00104 0.00000 -0.00848 -0.00778 -1.23837 D13 3.05365 -0.00091 0.00000 0.00315 0.00253 3.05618 D14 3.09969 -0.00052 0.00000 -0.00757 -0.00804 3.09165 D15 0.95969 0.00004 0.00000 -0.01424 -0.01406 0.94564 D16 -1.03925 0.00017 0.00000 -0.00261 -0.00375 -1.04300 D17 2.98246 0.00097 0.00000 -0.01927 -0.01932 2.96314 D18 0.01498 0.00034 0.00000 0.00488 0.00453 0.01951 D19 -0.43972 0.00262 0.00000 -0.12258 -0.12218 -0.56190 D20 2.87599 0.00198 0.00000 -0.09843 -0.09833 2.77766 D21 1.05119 -0.00118 0.00000 -0.02177 -0.02124 1.02994 D22 -1.91629 -0.00181 0.00000 0.00239 0.00261 -1.91368 D23 2.05168 -0.00007 0.00000 0.08253 0.08216 2.13384 D24 -1.34855 0.00138 0.00000 -0.01458 -0.01507 -1.36363 D25 -3.05278 0.00061 0.00000 0.00260 0.00245 -3.05033 D26 1.23004 0.00085 0.00000 0.01387 0.01300 1.24303 D27 -0.90867 0.00143 0.00000 0.00802 0.00773 -0.90094 D28 1.03958 -0.00035 0.00000 0.00847 0.00891 1.04849 D29 -0.96079 -0.00011 0.00000 0.01974 0.01945 -0.94133 D30 -3.09949 0.00047 0.00000 0.01389 0.01419 -3.08531 D31 2.13864 0.00017 0.00000 0.01188 0.01362 2.15226 D32 0.00003 0.00021 0.00000 -0.00340 -0.00336 -0.00333 D33 -0.45796 0.00090 0.00000 -0.00763 -0.00714 -0.46510 D34 1.71270 0.00019 0.00000 0.07097 0.07080 1.78350 D35 -1.71399 0.00054 0.00000 -0.05947 -0.05903 -1.77302 D36 0.45703 -0.00032 0.00000 0.00277 0.00222 0.45925 D37 -0.00096 0.00037 0.00000 -0.00146 -0.00157 -0.00253 D38 2.16970 -0.00034 0.00000 0.07714 0.07637 2.24607 D39 -1.25699 0.00000 0.00000 -0.05331 -0.05345 -1.31045 D40 1.70966 -0.00082 0.00000 0.05115 0.05075 1.76041 D41 1.25167 -0.00014 0.00000 0.04692 0.04696 1.29863 D42 -2.86086 -0.00084 0.00000 0.12553 0.12490 -2.73595 D43 -0.00436 -0.00050 0.00000 -0.00492 -0.00492 -0.00929 D44 -1.70656 -0.00006 0.00000 -0.07480 -0.07460 -1.78115 D45 -2.16455 0.00063 0.00000 -0.07903 -0.07838 -2.24293 D46 0.00612 -0.00008 0.00000 -0.00043 -0.00044 0.00567 D47 2.86261 0.00026 0.00000 -0.13087 -0.13027 2.73234 Item Value Threshold Converged? Maximum Force 0.017009 0.000450 NO RMS Force 0.002563 0.000300 NO Maximum Displacement 0.083267 0.001800 NO RMS Displacement 0.026291 0.001200 NO Predicted change in Energy= 5.604659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239408 -0.755136 -0.290415 2 6 0 -0.344379 -1.420286 0.503774 3 6 0 -0.445917 1.397986 0.499311 4 6 0 -1.290761 0.667806 -0.292135 5 1 0 -1.793921 -1.285876 -1.063730 6 1 0 -0.184143 -2.485762 0.397126 7 1 0 -0.361579 2.471401 0.387628 8 1 0 -1.883728 1.155082 -1.065643 9 1 0 -0.027858 -1.037478 1.468676 10 1 0 -0.100172 1.039293 1.463332 11 6 0 1.436659 0.732504 -0.235819 12 1 0 1.915297 1.314119 0.541476 13 1 0 1.261356 1.282519 -1.152717 14 6 0 1.482208 -0.636930 -0.235619 15 1 0 1.348893 -1.196540 -1.153984 16 1 0 2.006761 -1.182395 0.539058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369029 0.000000 3 C 2.426773 2.820104 0.000000 4 C 1.423869 2.426776 1.368690 0.000000 5 H 1.089581 2.139231 3.385754 2.159954 0.000000 6 H 2.140412 1.082723 3.893902 3.412430 2.482985 7 H 3.411871 3.893458 1.082499 2.139722 4.274947 8 H 2.159875 3.386029 2.139015 1.089662 2.442610 9 H 2.154524 1.085248 2.654417 2.757421 3.097380 10 H 2.755624 2.651399 1.085144 2.153409 3.829000 11 C 3.062252 2.890259 2.127763 2.728769 3.898197 12 H 3.863421 3.547467 2.363079 3.375120 4.805721 13 H 3.339076 3.553520 2.378510 2.762568 3.992404 14 C 2.724733 2.120558 2.898046 3.065108 3.440918 15 H 2.764035 2.380209 3.561782 3.344599 3.145379 16 H 3.377601 2.363407 3.560278 3.871405 4.126115 6 7 8 9 10 6 H 0.000000 7 H 4.960347 0.000000 8 H 4.275983 2.482263 0.000000 9 H 1.808362 3.686769 3.830711 0.000000 10 H 3.683730 1.810084 3.096804 2.078037 0.000000 11 C 3.658532 2.578004 3.448500 2.860585 2.311511 12 H 4.343683 2.558737 4.128040 3.188348 2.233263 13 H 4.323359 2.533776 3.148870 3.730438 2.959160 14 C 2.568126 3.667384 3.902534 2.312004 2.863579 15 H 2.533424 4.330828 3.998471 2.966327 3.734847 16 H 2.553227 4.356855 4.814018 2.241621 3.198335 11 12 13 14 15 11 C 0.000000 12 H 1.082385 0.000000 13 H 1.083490 1.816295 0.000000 14 C 1.370191 2.144303 2.138722 0.000000 15 H 2.138209 3.082013 2.480604 1.083665 0.000000 16 H 2.142963 2.498190 3.081158 1.082965 1.816420 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 1.245014 0.742405 -0.278495 2 6 0 0.348141 1.416824 0.505737 3 6 0 0.421514 -1.402325 0.503306 4 6 0 1.282141 -0.680980 -0.279187 5 1 0 1.813148 1.267232 -1.045936 6 1 0 0.199740 2.483803 0.397007 7 1 0 0.327652 -2.474891 0.391071 8 1 0 1.878539 -1.174503 -1.046068 9 1 0 0.017381 1.037625 1.467282 10 1 0 0.068962 -1.039768 1.463408 11 6 0 -1.446240 -0.718367 -0.252385 12 1 0 -1.939060 -1.294824 0.519874 13 1 0 -1.266536 -1.270512 -1.167149 14 6 0 -1.478082 0.651454 -0.253132 15 1 0 -1.329242 1.209298 -1.170185 16 1 0 -2.005505 1.202479 0.515639 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4119385 3.8554365 2.4476467 Standard basis: VSTO-6G (5D, 7F) 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 144.1002566956 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\TS with MOs for jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000080 0.005526 0.005055 Ang= 0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112944844975 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001964609 0.005799395 -0.003011488 2 6 -0.003390799 -0.005836626 0.005011727 3 6 -0.003958211 0.005277836 0.005008141 4 6 -0.001622587 -0.005961708 -0.003145204 5 1 -0.000371278 0.000102330 0.000166527 6 1 -0.000213137 -0.000182409 0.000074248 7 1 -0.000096534 0.000161094 0.000200288 8 1 -0.000315811 -0.000133097 0.000126909 9 1 -0.000207695 0.000355450 0.000452629 10 1 -0.000164465 -0.000134678 0.000536112 11 6 0.006362517 0.003023714 -0.003172564 12 1 0.000169994 0.000086311 0.000430024 13 1 -0.000541918 0.000348183 -0.000054433 14 6 0.007249086 -0.002302440 -0.003082794 15 1 -0.000730897 -0.000430038 0.000042167 16 1 -0.000203657 -0.000173318 0.000417712 ------------------------------------------------------------------- Cartesian Forces: Max 0.007249086 RMS 0.002752803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005422138 RMS 0.001245656 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03709 0.00168 0.00614 0.00848 0.01038 Eigenvalues --- 0.01190 0.01319 0.01500 0.01624 0.01872 Eigenvalues --- 0.02107 0.02286 0.02613 0.02669 0.03099 Eigenvalues --- 0.03399 0.04027 0.04277 0.04631 0.05442 Eigenvalues --- 0.05850 0.06092 0.06600 0.08054 0.09175 Eigenvalues --- 0.10749 0.10968 0.12138 0.21790 0.22656 Eigenvalues --- 0.25031 0.26078 0.26436 0.27077 0.27239 Eigenvalues --- 0.27331 0.27685 0.27912 0.40092 0.60489 Eigenvalues --- 0.61916 0.69265 Eigenvectors required to have negative eigenvalues: R6 R10 D2 D19 D5 1 -0.54057 -0.50321 0.23762 -0.20607 0.19914 D20 D42 D47 A17 R13 1 -0.17095 0.16892 -0.16456 -0.16433 -0.12543 RFO step: Lambda0=9.908537485D-04 Lambda=-5.73929358D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01260105 RMS(Int)= 0.00033455 Iteration 2 RMS(Cart)= 0.00023937 RMS(Int)= 0.00018541 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00018541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58709 0.00472 0.00000 0.02228 0.02228 2.60937 R2 2.69072 -0.00258 0.00000 -0.02988 -0.02985 2.66087 R3 2.05901 0.00002 0.00000 0.00013 0.00013 2.05914 R4 2.04605 0.00014 0.00000 -0.00056 -0.00056 2.04549 R5 2.05082 -0.00006 0.00000 0.00106 0.00132 2.05214 R6 4.00727 0.00542 0.00000 -0.05652 -0.05650 3.95078 R7 2.58645 0.00488 0.00000 0.02245 0.02248 2.60892 R8 2.04563 0.00013 0.00000 -0.00028 -0.00028 2.04535 R9 2.05062 0.00013 0.00000 0.00068 0.00103 2.05165 R10 4.02089 0.00468 0.00000 -0.06350 -0.06346 3.95743 R11 2.05916 0.00002 0.00000 0.00006 0.00006 2.05922 R12 4.36905 0.00171 0.00000 0.03053 0.03037 4.39942 R13 4.36812 0.00159 0.00000 0.03726 0.03697 4.40510 R14 4.22025 0.00091 0.00000 0.09000 0.09011 4.31037 R15 2.04541 0.00011 0.00000 0.00101 0.00098 2.04639 R16 2.04750 0.00031 0.00000 0.00000 0.00000 2.04750 R17 2.58929 0.00525 0.00000 0.02476 0.02474 2.61402 R18 2.04783 0.00028 0.00000 -0.00003 -0.00003 2.04780 R19 2.04651 0.00029 0.00000 0.00049 0.00049 2.04700 A1 2.10577 0.00057 0.00000 -0.00146 -0.00150 2.10427 A2 2.10341 -0.00007 0.00000 -0.00755 -0.00755 2.09586 A3 2.05734 -0.00037 0.00000 0.01039 0.01040 2.06775 A4 2.11499 0.00021 0.00000 -0.00733 -0.00745 2.10754 A5 2.13540 0.00009 0.00000 -0.01119 -0.01157 2.12383 A6 1.75319 0.00043 0.00000 -0.00579 -0.00582 1.74738 A7 1.97309 0.00002 0.00000 0.00337 0.00281 1.97590 A8 1.77389 0.00018 0.00000 0.00708 0.00707 1.78096 A9 2.11466 0.00020 0.00000 -0.00692 -0.00708 2.10758 A10 2.13416 0.00013 0.00000 -0.00964 -0.01011 2.12405 A11 1.75127 0.00048 0.00000 -0.00413 -0.00417 1.74711 A12 1.97644 -0.00008 0.00000 0.00087 0.00035 1.97679 A13 1.77783 0.00011 0.00000 0.00070 0.00065 1.77848 A14 2.10619 0.00058 0.00000 -0.00166 -0.00168 2.10451 A15 2.05711 -0.00038 0.00000 0.01039 0.01040 2.06752 A16 2.10344 -0.00008 0.00000 -0.00757 -0.00757 2.09587 A17 1.45066 0.00146 0.00000 -0.04466 -0.04460 1.40606 A18 1.54587 -0.00030 0.00000 0.02738 0.02734 1.57322 A19 1.56125 0.00011 0.00000 0.02210 0.02239 1.58364 A20 1.91979 -0.00041 0.00000 -0.00154 -0.00155 1.91824 A21 2.03433 -0.00014 0.00000 0.02024 0.02007 2.05440 A22 1.72606 -0.00003 0.00000 -0.00323 -0.00300 1.72307 A23 1.98940 -0.00013 0.00000 0.00117 0.00050 1.98990 A24 2.12028 0.00047 0.00000 -0.01256 -0.01278 2.10750 A25 2.10930 -0.00012 0.00000 -0.00596 -0.00632 2.10298 A26 1.91838 -0.00061 0.00000 0.00212 0.00210 1.92048 A27 1.56956 0.00009 0.00000 0.01622 0.01645 1.58601 A28 1.55253 0.00004 0.00000 0.01994 0.01990 1.57243 A29 1.72293 -0.00018 0.00000 -0.00083 -0.00069 1.72224 A30 2.04305 -0.00023 0.00000 0.01520 0.01508 2.05813 A31 1.26798 0.00009 0.00000 0.02167 0.02186 1.28985 A32 2.10820 -0.00009 0.00000 -0.00562 -0.00589 2.10230 A33 2.11719 0.00037 0.00000 -0.01045 -0.01061 2.10658 A34 1.98854 -0.00009 0.00000 0.00165 0.00128 1.98982 D1 -2.96607 -0.00052 0.00000 -0.00252 -0.00248 -2.96855 D2 0.56529 -0.00156 0.00000 0.04430 0.04427 0.60955 D3 -1.03625 0.00010 0.00000 -0.00096 -0.00097 -1.03723 D4 -0.02376 0.00015 0.00000 0.00681 0.00683 -0.01692 D5 -2.77559 -0.00089 0.00000 0.05363 0.05358 -2.72201 D6 1.90606 0.00077 0.00000 0.00837 0.00834 1.91440 D7 0.00076 0.00001 0.00000 -0.00296 -0.00295 -0.00218 D8 2.94951 0.00067 0.00000 0.00299 0.00306 2.95257 D9 -2.94668 -0.00068 0.00000 -0.01009 -0.01014 -2.95682 D10 0.00207 -0.00001 0.00000 -0.00414 -0.00413 -0.00206 D11 0.90765 -0.00074 0.00000 0.00425 0.00427 0.91192 D12 -1.23837 -0.00054 0.00000 0.00288 0.00299 -1.23538 D13 3.05618 -0.00045 0.00000 0.00175 0.00173 3.05791 D14 3.09165 -0.00028 0.00000 -0.00330 -0.00345 3.08820 D15 0.94564 -0.00007 0.00000 -0.00466 -0.00473 0.94091 D16 -1.04300 0.00002 0.00000 -0.00579 -0.00599 -1.04899 D17 2.96314 0.00059 0.00000 0.00297 0.00294 2.96608 D18 0.01951 -0.00006 0.00000 -0.00514 -0.00516 0.01435 D19 -0.56190 0.00136 0.00000 -0.04681 -0.04678 -0.60868 D20 2.77766 0.00071 0.00000 -0.05492 -0.05488 2.72278 D21 1.02994 0.00003 0.00000 0.00800 0.00804 1.03799 D22 -1.91368 -0.00062 0.00000 -0.00011 -0.00006 -1.91374 D23 2.13384 -0.00053 0.00000 0.02108 0.02110 2.15494 D24 -1.36363 0.00024 0.00000 -0.02648 -0.02651 -1.39014 D25 -3.05033 0.00035 0.00000 -0.00269 -0.00264 -3.05297 D26 1.24303 0.00047 0.00000 -0.00257 -0.00279 1.24025 D27 -0.90094 0.00065 0.00000 -0.00518 -0.00523 -0.90617 D28 1.04849 -0.00009 0.00000 0.00617 0.00640 1.05489 D29 -0.94133 0.00003 0.00000 0.00628 0.00625 -0.93508 D30 -3.08531 0.00021 0.00000 0.00368 0.00381 -3.08150 D31 2.15226 0.00018 0.00000 0.00765 0.00776 2.16003 D32 -0.00333 0.00007 0.00000 -0.00027 -0.00023 -0.00356 D33 -0.46510 0.00025 0.00000 0.00301 0.00341 -0.46169 D34 1.78350 -0.00028 0.00000 0.01892 0.01909 1.80259 D35 -1.77302 0.00026 0.00000 -0.02192 -0.02165 -1.79467 D36 0.45925 -0.00003 0.00000 -0.00389 -0.00429 0.45496 D37 -0.00253 0.00014 0.00000 -0.00061 -0.00065 -0.00317 D38 2.24607 -0.00038 0.00000 0.01531 0.01503 2.26110 D39 -1.31045 0.00015 0.00000 -0.02554 -0.02571 -1.33615 D40 1.76041 -0.00035 0.00000 0.02731 0.02705 1.78746 D41 1.29863 -0.00018 0.00000 0.03058 0.03069 1.32933 D42 -2.73595 -0.00070 0.00000 0.04650 0.04637 -2.68958 D43 -0.00929 -0.00017 0.00000 0.00566 0.00563 -0.00365 D44 -1.78115 0.00027 0.00000 -0.02423 -0.02435 -1.80551 D45 -2.24293 0.00045 0.00000 -0.02096 -0.02071 -2.26364 D46 0.00567 -0.00008 0.00000 -0.00504 -0.00503 0.00064 D47 2.73234 0.00046 0.00000 -0.04588 -0.04577 2.68657 Item Value Threshold Converged? Maximum Force 0.005422 0.000450 NO RMS Force 0.001246 0.000300 NO Maximum Displacement 0.051168 0.001800 NO RMS Displacement 0.012607 0.001200 NO Predicted change in Energy= 2.156746D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233132 -0.748347 -0.296362 2 6 0 -0.330017 -1.417733 0.505492 3 6 0 -0.430221 1.393081 0.501267 4 6 0 -1.282283 0.658863 -0.299311 5 1 0 -1.790697 -1.289228 -1.060498 6 1 0 -0.177049 -2.483732 0.396437 7 1 0 -0.350221 2.466332 0.386309 8 1 0 -1.874623 1.156170 -1.066936 9 1 0 -0.050949 -1.043405 1.485942 10 1 0 -0.127249 1.043291 1.483392 11 6 0 1.418633 0.740933 -0.234964 12 1 0 1.928106 1.311673 0.531438 13 1 0 1.259148 1.285874 -1.157762 14 6 0 1.464387 -0.641591 -0.235172 15 1 0 1.341769 -1.195041 -1.158727 16 1 0 2.013705 -1.176832 0.529774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380820 0.000000 3 C 2.422105 2.812603 0.000000 4 C 1.408071 2.422142 1.380584 0.000000 5 H 1.089649 2.145326 3.388921 2.152429 0.000000 6 H 2.146356 1.082426 3.886485 3.403162 2.480597 7 H 3.402900 3.885946 1.082351 2.146103 4.274629 8 H 2.152319 3.388704 2.145153 1.089691 2.446846 9 H 2.158987 1.085948 2.655165 2.756997 3.093786 10 H 2.756894 2.655945 1.085686 2.158685 3.831329 11 C 3.041970 2.875046 2.094181 2.702929 3.886240 12 H 3.862947 3.542521 2.359925 3.379779 4.809204 13 H 3.330393 3.549838 2.370197 2.754804 3.992764 14 C 2.700324 2.090661 2.876069 3.039653 3.419966 15 H 2.751967 2.369406 3.548789 3.325839 3.135421 16 H 3.377581 2.356195 3.546553 3.862732 4.124934 6 7 8 9 10 6 H 0.000000 7 H 4.953103 0.000000 8 H 4.274588 2.480372 0.000000 9 H 1.810377 3.690124 3.831593 0.000000 10 H 3.691049 1.810622 3.093578 2.088093 0.000000 11 C 3.652853 2.547907 3.422007 2.881849 2.331077 12 H 4.342235 2.558335 4.127921 3.220890 2.280949 13 H 4.322976 2.523432 3.137768 3.759131 2.992764 14 C 2.546905 3.652154 3.882365 2.328074 2.885410 15 H 2.527067 4.319216 3.985197 2.992813 3.761508 16 H 2.554441 4.345271 4.807439 2.279223 3.228315 11 12 13 14 15 11 C 0.000000 12 H 1.082903 0.000000 13 H 1.083491 1.817022 0.000000 14 C 1.383281 2.148946 2.146722 0.000000 15 H 2.146449 3.079621 2.482291 1.083650 0.000000 16 H 2.148664 2.489977 3.079294 1.083225 1.817379 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 1.257672 0.705435 -0.281065 2 6 0 0.367397 1.406157 0.508277 3 6 0 0.371940 -1.406442 0.507633 4 6 0 1.258943 -0.702635 -0.282236 5 1 0 1.843317 1.226080 -1.038221 6 1 0 0.252239 2.476605 0.396359 7 1 0 0.256983 -2.476494 0.392494 8 1 0 1.844056 -1.220764 -1.041586 9 1 0 0.062889 1.042767 1.485265 10 1 0 0.068163 -1.045319 1.485398 11 6 0 -1.443814 -0.692703 -0.253425 12 1 0 -1.982444 -1.244823 0.506655 13 1 0 -1.290848 -1.243908 -1.173602 14 6 0 -1.442488 0.690576 -0.255347 15 1 0 -1.288978 1.238378 -1.177651 16 1 0 -1.983282 1.245150 0.501862 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4149605 3.9067088 2.4750895 Standard basis: VSTO-6G (5D, 7F) 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 144.2606690361 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\TS with MOs for jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.000326 0.001238 0.011831 Ang= 1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112603170244 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003463203 0.005085652 -0.003214674 2 6 0.008263601 -0.000502485 0.000803095 3 6 0.008356241 0.001213760 0.000666794 4 6 -0.003145351 -0.005373224 -0.003248867 5 1 -0.000348127 -0.000051152 0.000235662 6 1 -0.000149519 -0.000138225 0.000135359 7 1 -0.000213103 0.000165556 0.000219050 8 1 -0.000377827 0.000028050 0.000258282 9 1 -0.000600115 -0.000093239 0.000381563 10 1 -0.000507615 0.000030395 0.000409786 11 6 -0.005400464 0.007567056 0.002092297 12 1 0.000647502 0.000002134 0.000000432 13 1 0.000393939 -0.000006952 -0.000392333 14 6 -0.004472927 -0.008017134 0.002088483 15 1 0.000396843 0.000030359 -0.000357041 16 1 0.000620124 0.000059450 -0.000077888 ------------------------------------------------------------------- Cartesian Forces: Max 0.008356241 RMS 0.002960879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006150223 RMS 0.001187177 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07845 0.00171 0.00775 0.00888 0.01051 Eigenvalues --- 0.01268 0.01400 0.01515 0.01682 0.01895 Eigenvalues --- 0.02107 0.02332 0.02630 0.02842 0.03209 Eigenvalues --- 0.03389 0.04053 0.04273 0.04746 0.05442 Eigenvalues --- 0.05841 0.06223 0.06605 0.08042 0.09180 Eigenvalues --- 0.10747 0.10971 0.12134 0.21746 0.22623 Eigenvalues --- 0.25010 0.26078 0.26433 0.27072 0.27236 Eigenvalues --- 0.27320 0.27684 0.27909 0.39549 0.60484 Eigenvalues --- 0.61887 0.68104 Eigenvectors required to have negative eigenvalues: R6 R10 D2 D5 D19 1 -0.54246 -0.50660 0.22629 0.20827 -0.19675 D20 A17 D42 D47 R2 1 -0.18030 -0.17994 0.15304 -0.14589 -0.13544 RFO step: Lambda0=7.893542995D-04 Lambda=-2.18073507D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00726050 RMS(Int)= 0.00007858 Iteration 2 RMS(Cart)= 0.00006068 RMS(Int)= 0.00004430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60937 0.00541 0.00000 -0.00261 -0.00262 2.60675 R2 2.66087 -0.00252 0.00000 0.00568 0.00568 2.66655 R3 2.05914 0.00004 0.00000 0.00017 0.00017 2.05931 R4 2.04549 0.00010 0.00000 -0.00081 -0.00081 2.04468 R5 2.05214 0.00035 0.00000 -0.00063 -0.00059 2.05156 R6 3.95078 -0.00394 0.00000 0.04545 0.04546 3.99624 R7 2.60892 0.00544 0.00000 -0.00265 -0.00264 2.60628 R8 2.04535 0.00013 0.00000 -0.00079 -0.00079 2.04455 R9 2.05165 0.00028 0.00000 -0.00045 -0.00037 2.05128 R10 3.95743 -0.00357 0.00000 0.04494 0.04496 4.00239 R11 2.05922 0.00004 0.00000 0.00016 0.00016 2.05938 R12 4.39942 -0.00058 0.00000 0.00708 0.00704 4.40647 R13 4.40510 -0.00090 0.00000 -0.00081 -0.00085 4.40425 R14 4.31037 -0.00015 0.00000 -0.01927 -0.01928 4.29109 R15 2.04639 0.00051 0.00000 -0.00011 -0.00011 2.04628 R16 2.04750 0.00027 0.00000 -0.00031 -0.00031 2.04719 R17 2.61402 0.00615 0.00000 -0.00368 -0.00369 2.61034 R18 2.04780 0.00024 0.00000 -0.00039 -0.00039 2.04741 R19 2.04700 0.00023 0.00000 -0.00053 -0.00053 2.04647 A1 2.10427 0.00015 0.00000 0.00349 0.00346 2.10773 A2 2.09586 -0.00001 0.00000 0.00082 0.00082 2.09668 A3 2.06775 -0.00012 0.00000 -0.00292 -0.00292 2.06482 A4 2.10754 0.00002 0.00000 0.00355 0.00353 2.11107 A5 2.12383 -0.00049 0.00000 0.00139 0.00130 2.12512 A6 1.74738 -0.00043 0.00000 -0.00312 -0.00314 1.74424 A7 1.97590 0.00002 0.00000 0.00281 0.00271 1.97862 A8 1.78096 0.00010 0.00000 0.00151 0.00151 1.78247 A9 2.10758 0.00011 0.00000 0.00387 0.00384 2.11142 A10 2.12405 -0.00033 0.00000 0.00224 0.00209 2.12613 A11 1.74711 -0.00047 0.00000 -0.00340 -0.00342 1.74369 A12 1.97679 -0.00009 0.00000 0.00179 0.00175 1.97853 A13 1.77848 0.00011 0.00000 0.00525 0.00524 1.78373 A14 2.10451 0.00008 0.00000 0.00333 0.00332 2.10783 A15 2.06752 -0.00008 0.00000 -0.00272 -0.00274 2.06478 A16 2.09587 0.00001 0.00000 0.00085 0.00083 2.09670 A17 1.40606 -0.00112 0.00000 0.01957 0.01961 1.42567 A18 1.57322 0.00039 0.00000 -0.01041 -0.01042 1.56279 A19 1.58364 0.00006 0.00000 -0.01361 -0.01355 1.57009 A20 1.91824 -0.00001 0.00000 0.00017 0.00017 1.91841 A21 2.05440 0.00028 0.00000 -0.01339 -0.01344 2.04096 A22 1.72307 -0.00021 0.00000 -0.00043 -0.00036 1.72270 A23 1.98990 0.00014 0.00000 0.00371 0.00353 1.99343 A24 2.10750 -0.00033 0.00000 0.00291 0.00287 2.11036 A25 2.10298 0.00002 0.00000 0.00348 0.00339 2.10637 A26 1.92048 -0.00001 0.00000 -0.00256 -0.00256 1.91792 A27 1.58601 0.00007 0.00000 -0.01346 -0.01341 1.57260 A28 1.57243 0.00025 0.00000 -0.00793 -0.00792 1.56451 A29 1.72224 -0.00026 0.00000 -0.00161 -0.00156 1.72068 A30 2.05813 0.00029 0.00000 -0.01434 -0.01437 2.04376 A31 1.28985 0.00024 0.00000 -0.00677 -0.00676 1.28308 A32 2.10230 0.00002 0.00000 0.00372 0.00361 2.10591 A33 2.10658 -0.00021 0.00000 0.00356 0.00349 2.11007 A34 1.98982 0.00006 0.00000 0.00300 0.00286 1.99268 D1 -2.96855 -0.00020 0.00000 -0.00530 -0.00530 -2.97385 D2 0.60955 0.00103 0.00000 -0.02716 -0.02716 0.58239 D3 -1.03723 -0.00037 0.00000 -0.00416 -0.00419 -1.04142 D4 -0.01692 -0.00011 0.00000 0.00292 0.00293 -0.01399 D5 -2.72201 0.00111 0.00000 -0.01894 -0.01893 -2.74094 D6 1.91440 -0.00029 0.00000 0.00406 0.00405 1.91844 D7 -0.00218 0.00002 0.00000 0.00268 0.00268 0.00050 D8 2.95257 0.00011 0.00000 0.01154 0.01154 2.96411 D9 -2.95682 -0.00007 0.00000 -0.00580 -0.00579 -2.96261 D10 -0.00206 0.00002 0.00000 0.00306 0.00307 0.00100 D11 0.91192 0.00017 0.00000 -0.00250 -0.00248 0.90943 D12 -1.23538 0.00012 0.00000 0.00007 0.00008 -1.23530 D13 3.05791 0.00005 0.00000 -0.00268 -0.00270 3.05521 D14 3.08820 0.00006 0.00000 0.00071 0.00070 3.08890 D15 0.94091 0.00001 0.00000 0.00327 0.00326 0.94417 D16 -1.04899 -0.00006 0.00000 0.00052 0.00048 -1.04851 D17 2.96608 0.00009 0.00000 0.00598 0.00599 2.97207 D18 0.01435 0.00001 0.00000 -0.00265 -0.00265 0.01170 D19 -0.60868 -0.00077 0.00000 0.02818 0.02818 -0.58050 D20 2.72278 -0.00086 0.00000 0.01955 0.01953 2.74232 D21 1.03799 0.00024 0.00000 0.00029 0.00033 1.03832 D22 -1.91374 0.00016 0.00000 -0.00833 -0.00831 -1.92205 D23 2.15494 0.00036 0.00000 -0.01682 -0.01680 2.13814 D24 -1.39014 -0.00039 0.00000 0.00432 0.00432 -1.38581 D25 -3.05297 0.00008 0.00000 0.00171 0.00170 -3.05127 D26 1.24025 -0.00007 0.00000 -0.00172 -0.00178 1.23847 D27 -0.90617 -0.00012 0.00000 0.00042 0.00038 -0.90579 D28 1.05489 0.00009 0.00000 -0.00309 -0.00306 1.05183 D29 -0.93508 -0.00005 0.00000 -0.00653 -0.00654 -0.94162 D30 -3.08150 -0.00010 0.00000 -0.00439 -0.00438 -3.08588 D31 2.16003 0.00004 0.00000 -0.00457 -0.00448 2.15555 D32 -0.00356 -0.00003 0.00000 0.00164 0.00165 -0.00191 D33 -0.46169 -0.00011 0.00000 0.00291 0.00297 -0.45873 D34 1.80259 0.00006 0.00000 -0.01530 -0.01529 1.78730 D35 -1.79467 -0.00024 0.00000 0.01166 0.01171 -1.78296 D36 0.45496 0.00009 0.00000 0.00096 0.00089 0.45585 D37 -0.00317 0.00001 0.00000 0.00223 0.00221 -0.00097 D38 2.26110 0.00018 0.00000 -0.01598 -0.01604 2.24506 D39 -1.33615 -0.00012 0.00000 0.01098 0.01095 -1.32520 D40 1.78746 0.00028 0.00000 -0.00998 -0.01001 1.77745 D41 1.32933 0.00021 0.00000 -0.00871 -0.00869 1.32063 D42 -2.68958 0.00037 0.00000 -0.02692 -0.02694 -2.71653 D43 -0.00365 0.00008 0.00000 0.00004 0.00005 -0.00361 D44 -1.80551 -0.00011 0.00000 0.01699 0.01698 -1.78852 D45 -2.26364 -0.00019 0.00000 0.01827 0.01830 -2.24534 D46 0.00064 -0.00002 0.00000 0.00005 0.00005 0.00069 D47 2.68657 -0.00032 0.00000 0.02702 0.02704 2.71361 Item Value Threshold Converged? Maximum Force 0.006150 0.000450 NO RMS Force 0.001187 0.000300 NO Maximum Displacement 0.029041 0.001800 NO RMS Displacement 0.007261 0.001200 NO Predicted change in Energy= 2.893101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234338 -0.749328 -0.297973 2 6 0 -0.338810 -1.422400 0.506913 3 6 0 -0.439105 1.398050 0.502598 4 6 0 -1.284579 0.660853 -0.299816 5 1 0 -1.793815 -1.287315 -1.062885 6 1 0 -0.188122 -2.488651 0.401451 7 1 0 -0.363337 2.471784 0.393384 8 1 0 -1.881650 1.155611 -1.065539 9 1 0 -0.046016 -1.040336 1.480006 10 1 0 -0.117520 1.040629 1.475801 11 6 0 1.432590 0.739609 -0.238368 12 1 0 1.930203 1.313751 0.533183 13 1 0 1.260149 1.286314 -1.157591 14 6 0 1.479754 -0.640915 -0.237489 15 1 0 1.345633 -1.198897 -1.156464 16 1 0 2.018269 -1.178453 0.533109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379434 0.000000 3 C 2.425807 2.822236 0.000000 4 C 1.411077 2.425950 1.379185 0.000000 5 H 1.089741 2.144657 3.390746 2.153359 0.000000 6 H 2.146859 1.081998 3.896109 3.407839 2.483090 7 H 3.407664 3.895916 1.081930 2.146784 4.277594 8 H 2.153361 3.391033 2.144474 1.089776 2.444506 9 H 2.158240 1.085638 2.656232 2.756056 3.095495 10 H 2.756356 2.655979 1.085491 2.158488 3.830694 11 C 3.054994 2.892678 2.117974 2.719004 3.898454 12 H 3.868001 3.554663 2.371004 3.384521 4.814695 13 H 3.332453 3.558704 2.378271 2.757285 3.994901 14 C 2.716930 2.114717 2.896053 3.056145 3.437349 15 H 2.755969 2.377840 3.561166 3.333247 3.142086 16 H 3.384419 2.369813 3.560616 3.871126 4.134130 6 7 8 9 10 6 H 0.000000 7 H 4.963535 0.000000 8 H 4.277937 2.483152 0.000000 9 H 1.811378 3.690044 3.830344 0.000000 10 H 3.689855 1.811148 3.095770 2.082197 0.000000 11 C 3.668479 2.573887 3.441142 2.882237 2.330629 12 H 4.354643 2.573113 4.136562 3.216152 2.270747 13 H 4.333412 2.539010 3.145864 3.751837 2.982128 14 C 2.569861 3.672040 3.900284 2.331802 2.883442 15 H 2.538300 4.335494 3.995915 2.985431 3.753014 16 H 2.569458 4.360711 4.817977 2.275294 3.220961 11 12 13 14 15 11 C 0.000000 12 H 1.082843 0.000000 13 H 1.083324 1.818912 0.000000 14 C 1.381330 2.148851 2.146863 0.000000 15 H 2.146688 3.083834 2.486681 1.083442 0.000000 16 H 2.148758 2.493760 3.083551 1.082944 1.818657 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 1.252204 0.718826 -0.284607 2 6 0 0.364391 1.414111 0.509877 3 6 0 0.396454 -1.407942 0.508542 4 6 0 1.268327 -0.692159 -0.284959 5 1 0 1.832947 1.242412 -1.043641 6 1 0 0.240720 2.483596 0.402047 7 1 0 0.295939 -2.479631 0.399210 8 1 0 1.861671 -1.201926 -1.043703 9 1 0 0.051711 1.040146 1.479924 10 1 0 0.072885 -1.041942 1.477892 11 6 0 -1.450465 -0.705114 -0.253518 12 1 0 -1.970313 -1.266333 0.512862 13 1 0 -1.281163 -1.256684 -1.170414 14 6 0 -1.464219 0.676148 -0.254077 15 1 0 -1.306497 1.229867 -1.171882 16 1 0 -1.998046 1.227271 0.510160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3979284 3.8639645 2.4536516 Standard basis: VSTO-6G (5D, 7F) 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 144.0325072090 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\TS with MOs for jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000120 -0.001312 -0.004861 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112859718071 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046094 -0.000593297 0.000032061 2 6 -0.000508328 -0.000090735 0.000214548 3 6 -0.000416493 0.000068418 0.000242405 4 6 -0.000007708 0.000552253 -0.000008094 5 1 0.000010742 -0.000013364 -0.000013111 6 1 0.000073813 0.000048181 -0.000027956 7 1 0.000073903 -0.000038774 -0.000035524 8 1 0.000029786 0.000011597 -0.000029147 9 1 0.000030791 -0.000011634 -0.000033004 10 1 -0.000052197 -0.000005298 0.000031102 11 6 0.000513842 -0.000227097 -0.000230061 12 1 -0.000060440 -0.000002835 -0.000030310 13 1 -0.000070148 -0.000009451 0.000052557 14 6 0.000556858 0.000298539 -0.000240490 15 1 -0.000082388 0.000013118 0.000056839 16 1 -0.000138125 0.000000379 0.000018184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593297 RMS 0.000209283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500963 RMS 0.000078837 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08636 0.00173 0.00798 0.00922 0.01051 Eigenvalues --- 0.01286 0.01436 0.01526 0.01705 0.01887 Eigenvalues --- 0.02109 0.02405 0.02634 0.02880 0.03318 Eigenvalues --- 0.03423 0.04089 0.04271 0.04709 0.05449 Eigenvalues --- 0.05847 0.06199 0.06610 0.08050 0.09146 Eigenvalues --- 0.10750 0.10972 0.12136 0.21769 0.22639 Eigenvalues --- 0.25017 0.26078 0.26433 0.27074 0.27236 Eigenvalues --- 0.27316 0.27685 0.27908 0.39475 0.60487 Eigenvalues --- 0.61882 0.67925 Eigenvectors required to have negative eigenvalues: R6 R10 D2 D5 D19 1 -0.54700 -0.50698 0.22243 0.20759 -0.19236 A17 D20 D42 R2 D47 1 -0.18171 -0.17817 0.15097 -0.14516 -0.14356 RFO step: Lambda0=3.860608833D-06 Lambda=-3.03418063D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146089 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60675 -0.00010 0.00000 0.00074 0.00074 2.60749 R2 2.66655 0.00050 0.00000 0.00020 0.00020 2.66675 R3 2.05931 0.00001 0.00000 -0.00018 -0.00018 2.05914 R4 2.04468 -0.00003 0.00000 -0.00012 -0.00012 2.04456 R5 2.05156 -0.00004 0.00000 -0.00007 -0.00007 2.05149 R6 3.99624 0.00035 0.00000 -0.00155 -0.00155 3.99468 R7 2.60628 -0.00003 0.00000 0.00096 0.00097 2.60725 R8 2.04455 -0.00003 0.00000 -0.00008 -0.00008 2.04447 R9 2.05128 -0.00002 0.00000 0.00010 0.00010 2.05138 R10 4.00239 0.00029 0.00000 -0.00462 -0.00463 3.99777 R11 2.05938 0.00001 0.00000 -0.00020 -0.00020 2.05918 R12 4.40647 0.00006 0.00000 0.00091 0.00091 4.40738 R13 4.40425 0.00012 0.00000 0.00392 0.00392 4.40817 R14 4.29109 0.00004 0.00000 0.00625 0.00625 4.29734 R15 2.04628 -0.00008 0.00000 -0.00014 -0.00014 2.04613 R16 2.04719 -0.00004 0.00000 -0.00005 -0.00005 2.04713 R17 2.61034 -0.00015 0.00000 0.00083 0.00083 2.61116 R18 2.04741 -0.00004 0.00000 -0.00014 -0.00014 2.04727 R19 2.04647 -0.00006 0.00000 -0.00021 -0.00021 2.04626 A1 2.10773 -0.00007 0.00000 -0.00103 -0.00103 2.10669 A2 2.09668 0.00002 0.00000 0.00027 0.00027 2.09695 A3 2.06482 0.00005 0.00000 0.00065 0.00065 2.06547 A4 2.11107 -0.00001 0.00000 0.00007 0.00007 2.11114 A5 2.12512 0.00005 0.00000 -0.00010 -0.00010 2.12502 A6 1.74424 0.00005 0.00000 0.00016 0.00016 1.74440 A7 1.97862 0.00001 0.00000 -0.00004 -0.00004 1.97858 A8 1.78247 -0.00005 0.00000 -0.00119 -0.00119 1.78128 A9 2.11142 -0.00001 0.00000 -0.00003 -0.00003 2.11138 A10 2.12613 0.00002 0.00000 -0.00080 -0.00080 2.12533 A11 1.74369 0.00005 0.00000 0.00013 0.00012 1.74381 A12 1.97853 0.00001 0.00000 0.00022 0.00023 1.97876 A13 1.78373 -0.00005 0.00000 -0.00273 -0.00273 1.78100 A14 2.10783 -0.00005 0.00000 -0.00100 -0.00100 2.10683 A15 2.06478 0.00004 0.00000 0.00061 0.00061 2.06539 A16 2.09670 0.00001 0.00000 0.00023 0.00023 2.09693 A17 1.42567 0.00006 0.00000 -0.00482 -0.00482 1.42085 A18 1.56279 -0.00004 0.00000 0.00022 0.00022 1.56302 A19 1.57009 -0.00001 0.00000 0.00167 0.00167 1.57176 A20 1.91841 0.00001 0.00000 -0.00063 -0.00064 1.91777 A21 2.04096 -0.00004 0.00000 0.00164 0.00163 2.04260 A22 1.72270 0.00001 0.00000 -0.00154 -0.00153 1.72117 A23 1.99343 0.00000 0.00000 0.00006 0.00006 1.99349 A24 2.11036 0.00000 0.00000 -0.00006 -0.00006 2.11030 A25 2.10637 0.00002 0.00000 -0.00046 -0.00046 2.10591 A26 1.91792 0.00002 0.00000 0.00005 0.00005 1.91797 A27 1.57260 -0.00003 0.00000 -0.00015 -0.00015 1.57245 A28 1.56451 -0.00005 0.00000 -0.00058 -0.00058 1.56393 A29 1.72068 0.00002 0.00000 0.00018 0.00018 1.72086 A30 2.04376 -0.00005 0.00000 -0.00022 -0.00022 2.04353 A31 1.28308 -0.00004 0.00000 -0.00066 -0.00066 1.28242 A32 2.10591 0.00002 0.00000 -0.00028 -0.00028 2.10563 A33 2.11007 0.00000 0.00000 0.00001 0.00001 2.11008 A34 1.99268 0.00000 0.00000 0.00058 0.00058 1.99327 D1 -2.97385 0.00007 0.00000 0.00188 0.00188 -2.97197 D2 0.58239 -0.00007 0.00000 0.00211 0.00211 0.58450 D3 -1.04142 0.00004 0.00000 0.00055 0.00055 -1.04087 D4 -0.01399 0.00005 0.00000 0.00120 0.00120 -0.01279 D5 -2.74094 -0.00009 0.00000 0.00143 0.00144 -2.73950 D6 1.91844 0.00002 0.00000 -0.00013 -0.00013 1.91831 D7 0.00050 -0.00001 0.00000 -0.00097 -0.00097 -0.00047 D8 2.96411 -0.00003 0.00000 -0.00196 -0.00196 2.96215 D9 -2.96261 0.00001 0.00000 -0.00027 -0.00027 -2.96287 D10 0.00100 0.00000 0.00000 -0.00126 -0.00126 -0.00026 D11 0.90943 0.00004 0.00000 -0.00010 -0.00010 0.90934 D12 -1.23530 0.00003 0.00000 0.00026 0.00026 -1.23504 D13 3.05521 0.00002 0.00000 -0.00033 -0.00033 3.05488 D14 3.08890 0.00003 0.00000 -0.00040 -0.00040 3.08850 D15 0.94417 0.00002 0.00000 -0.00004 -0.00004 0.94413 D16 -1.04851 0.00002 0.00000 -0.00062 -0.00062 -1.04913 D17 2.97207 -0.00004 0.00000 -0.00110 -0.00110 2.97097 D18 0.01170 -0.00002 0.00000 -0.00012 -0.00012 0.01158 D19 -0.58050 0.00004 0.00000 -0.00283 -0.00283 -0.58333 D20 2.74232 0.00005 0.00000 -0.00185 -0.00185 2.74047 D21 1.03832 0.00000 0.00000 0.00220 0.00220 1.04052 D22 -1.92205 0.00001 0.00000 0.00318 0.00318 -1.91887 D23 2.13814 -0.00001 0.00000 0.00323 0.00323 2.14137 D24 -1.38581 0.00006 0.00000 0.00158 0.00158 -1.38423 D25 -3.05127 -0.00002 0.00000 -0.00251 -0.00251 -3.05378 D26 1.23847 -0.00002 0.00000 -0.00255 -0.00255 1.23591 D27 -0.90579 -0.00003 0.00000 -0.00262 -0.00262 -0.90842 D28 1.05183 -0.00001 0.00000 -0.00153 -0.00153 1.05030 D29 -0.94162 0.00000 0.00000 -0.00158 -0.00158 -0.94320 D30 -3.08588 -0.00002 0.00000 -0.00164 -0.00164 -3.08753 D31 2.15555 -0.00002 0.00000 -0.00230 -0.00230 2.15325 D32 -0.00191 0.00001 0.00000 0.00139 0.00139 -0.00052 D33 -0.45873 0.00002 0.00000 0.00143 0.00143 -0.45730 D34 1.78730 -0.00001 0.00000 0.00110 0.00110 1.78840 D35 -1.78296 0.00006 0.00000 0.00209 0.00209 -1.78087 D36 0.45585 -0.00002 0.00000 0.00048 0.00048 0.45633 D37 -0.00097 0.00000 0.00000 0.00052 0.00052 -0.00045 D38 2.24506 -0.00003 0.00000 0.00019 0.00019 2.24525 D39 -1.32520 0.00003 0.00000 0.00118 0.00118 -1.32402 D40 1.77745 -0.00004 0.00000 0.00121 0.00121 1.77865 D41 1.32063 -0.00002 0.00000 0.00124 0.00124 1.32188 D42 -2.71653 -0.00005 0.00000 0.00091 0.00091 -2.71561 D43 -0.00361 0.00001 0.00000 0.00191 0.00191 -0.00170 D44 -1.78852 0.00001 0.00000 -0.00005 -0.00005 -1.78858 D45 -2.24534 0.00003 0.00000 -0.00002 -0.00002 -2.24535 D46 0.00069 0.00000 0.00000 -0.00034 -0.00034 0.00035 D47 2.71361 0.00006 0.00000 0.00065 0.00065 2.71426 Item Value Threshold Converged? Maximum Force 0.000501 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.006722 0.001800 NO RMS Displacement 0.001461 0.001200 NO Predicted change in Energy= 4.132506D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234728 -0.749542 -0.298212 2 6 0 -0.338529 -1.422008 0.507104 3 6 0 -0.437767 1.396634 0.503390 4 6 0 -1.284119 0.660777 -0.300205 5 1 0 -1.794042 -1.287831 -1.062898 6 1 0 -0.186413 -2.487964 0.401353 7 1 0 -0.359780 2.470163 0.394155 8 1 0 -1.879479 1.156403 -1.066549 9 1 0 -0.046964 -1.040000 1.480544 10 1 0 -0.119691 1.038625 1.477589 11 6 0 1.431367 0.740442 -0.239037 12 1 0 1.929669 1.315130 0.531555 13 1 0 1.258785 1.286125 -1.158806 14 6 0 1.479035 -0.640502 -0.237382 15 1 0 1.344844 -1.198757 -1.156093 16 1 0 2.017120 -1.177388 0.533813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379825 0.000000 3 C 2.425651 2.820391 0.000000 4 C 1.411184 2.425671 1.379696 0.000000 5 H 1.089648 2.145094 3.391031 2.153786 0.000000 6 H 2.147200 1.081935 3.894058 3.407596 2.483712 7 H 3.407551 3.893867 1.081887 2.147188 4.278157 8 H 2.153757 3.391034 2.144983 1.089671 2.445729 9 H 2.158500 1.085600 2.654193 2.755769 3.095610 10 H 2.755779 2.654138 1.085544 2.158521 3.830134 11 C 3.054770 2.892309 2.115526 2.717343 3.898193 12 H 3.868436 3.554891 2.369007 3.383554 4.814947 13 H 3.331992 3.558181 2.377688 2.755834 3.994272 14 C 2.716634 2.113895 2.893579 3.054880 3.437084 15 H 2.755348 2.376932 3.559163 3.331945 3.141532 16 H 3.383760 2.368467 3.557104 3.869446 4.133599 6 7 8 9 10 6 H 0.000000 7 H 4.961162 0.000000 8 H 4.278156 2.483769 0.000000 9 H 1.811270 3.687728 3.830141 0.000000 10 H 3.687758 1.811290 3.095701 2.079899 0.000000 11 C 3.667412 2.569256 3.437951 2.883123 2.332702 12 H 4.354110 2.567987 4.133853 3.217810 2.274052 13 H 4.332025 2.536413 3.142299 3.752601 2.985303 14 C 2.568037 3.668285 3.898205 2.332283 2.883837 15 H 2.536225 4.332434 3.993877 2.985664 3.753268 16 H 2.567237 4.355891 4.815727 2.274999 3.219843 11 12 13 14 15 11 C 0.000000 12 H 1.082766 0.000000 13 H 1.083296 1.818858 0.000000 14 C 1.381767 2.149147 2.146957 0.000000 15 H 2.146851 3.083797 2.486374 1.083368 0.000000 16 H 2.149064 2.494053 3.083655 1.082832 1.818844 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 1.257667 0.710039 -0.284914 2 6 0 0.374108 1.411186 0.509839 3 6 0 0.385081 -1.409184 0.509611 4 6 0 1.262896 -0.701136 -0.285166 5 1 0 1.841987 1.229647 -1.043802 6 1 0 0.256620 2.481253 0.401506 7 1 0 0.274733 -2.479875 0.400425 8 1 0 1.850888 -1.216066 -1.044438 9 1 0 0.059973 1.039652 1.480307 10 1 0 0.067610 -1.040233 1.479917 11 6 0 -1.454264 -0.695698 -0.254065 12 1 0 -1.978810 -1.253589 0.511436 13 1 0 -1.288686 -1.247612 -1.171401 14 6 0 -1.458686 0.686063 -0.254108 15 1 0 -1.296925 1.238748 -1.171744 16 1 0 -1.988197 1.240447 0.510615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993147 3.8661810 2.4557010 Standard basis: VSTO-6G (5D, 7F) 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 144.0482759333 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\TS with MOs for jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000124 0.000066 0.003538 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860306596 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044444 0.000015532 0.000024489 2 6 -0.000089217 0.000003428 0.000005280 3 6 0.000002444 -0.000008069 -0.000023981 4 6 0.000006909 -0.000026855 0.000005295 5 1 -0.000000121 -0.000002648 0.000003339 6 1 -0.000003742 0.000002905 -0.000006070 7 1 -0.000027360 0.000008752 0.000009183 8 1 -0.000004591 0.000001766 0.000005830 9 1 -0.000008021 -0.000009128 0.000000132 10 1 -0.000025283 0.000010089 0.000013437 11 6 -0.000014065 -0.000064234 0.000017087 12 1 0.000046871 -0.000004377 -0.000022096 13 1 0.000006041 -0.000001506 -0.000000353 14 6 0.000043164 0.000063313 -0.000025605 15 1 0.000016366 0.000005334 0.000004231 16 1 0.000006161 0.000005697 -0.000010199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089217 RMS 0.000024473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053447 RMS 0.000011573 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08489 0.00115 0.00810 0.00907 0.00999 Eigenvalues --- 0.01315 0.01419 0.01554 0.01702 0.01911 Eigenvalues --- 0.02114 0.02434 0.02638 0.02871 0.03310 Eigenvalues --- 0.03455 0.04127 0.04271 0.04636 0.05447 Eigenvalues --- 0.05847 0.06160 0.06579 0.08048 0.09075 Eigenvalues --- 0.10747 0.10971 0.12134 0.21765 0.22637 Eigenvalues --- 0.25017 0.26078 0.26436 0.27074 0.27237 Eigenvalues --- 0.27316 0.27685 0.27907 0.39547 0.60490 Eigenvalues --- 0.61881 0.67997 Eigenvectors required to have negative eigenvalues: R6 R10 D2 D5 D19 1 -0.54926 -0.50520 0.21947 0.20583 -0.18976 D20 A17 D42 R2 D47 1 -0.17719 -0.17642 0.15302 -0.14755 -0.14641 RFO step: Lambda0=2.218788442D-08 Lambda=-2.13587863D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055208 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60749 -0.00005 0.00000 -0.00003 -0.00003 2.60746 R2 2.66675 -0.00003 0.00000 -0.00016 -0.00016 2.66659 R3 2.05914 0.00000 0.00000 0.00003 0.00003 2.05917 R4 2.04456 0.00000 0.00000 -0.00001 -0.00001 2.04455 R5 2.05149 -0.00001 0.00000 -0.00007 -0.00007 2.05142 R6 3.99468 0.00005 0.00000 0.00100 0.00100 3.99569 R7 2.60725 -0.00002 0.00000 0.00010 0.00010 2.60734 R8 2.04447 0.00001 0.00000 0.00004 0.00004 2.04451 R9 2.05138 0.00000 0.00000 0.00000 0.00000 2.05138 R10 3.99777 0.00002 0.00000 -0.00088 -0.00088 3.99688 R11 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R12 4.40738 0.00002 0.00000 0.00055 0.00055 4.40793 R13 4.40817 0.00001 0.00000 -0.00020 -0.00020 4.40797 R14 4.29734 0.00002 0.00000 0.00172 0.00172 4.29906 R15 2.04613 0.00000 0.00000 0.00003 0.00003 2.04616 R16 2.04713 0.00000 0.00000 0.00004 0.00004 2.04717 R17 2.61116 -0.00005 0.00000 0.00001 0.00001 2.61117 R18 2.04727 -0.00001 0.00000 -0.00005 -0.00005 2.04722 R19 2.04626 -0.00001 0.00000 -0.00005 -0.00005 2.04621 A1 2.10669 0.00001 0.00000 0.00016 0.00016 2.10685 A2 2.09695 -0.00001 0.00000 -0.00011 -0.00011 2.09684 A3 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06544 A4 2.11114 0.00000 0.00000 -0.00005 -0.00005 2.11109 A5 2.12502 0.00001 0.00000 0.00014 0.00014 2.12516 A6 1.74440 0.00000 0.00000 -0.00014 -0.00014 1.74425 A7 1.97858 0.00000 0.00000 0.00004 0.00004 1.97862 A8 1.78128 0.00000 0.00000 0.00000 0.00000 1.78128 A9 2.11138 0.00000 0.00000 -0.00017 -0.00017 2.11121 A10 2.12533 0.00000 0.00000 -0.00004 -0.00004 2.12529 A11 1.74381 0.00000 0.00000 0.00009 0.00009 1.74390 A12 1.97876 0.00000 0.00000 -0.00013 -0.00013 1.97862 A13 1.78100 0.00001 0.00000 0.00050 0.00050 1.78150 A14 2.10683 0.00000 0.00000 0.00000 0.00000 2.10683 A15 2.06539 0.00000 0.00000 0.00006 0.00006 2.06545 A16 2.09693 0.00000 0.00000 -0.00006 -0.00006 2.09687 A17 1.42085 0.00001 0.00000 -0.00061 -0.00061 1.42024 A18 1.56302 0.00001 0.00000 0.00061 0.00061 1.56363 A19 1.57176 0.00000 0.00000 0.00027 0.00027 1.57203 A20 1.91777 0.00000 0.00000 0.00008 0.00008 1.91785 A21 2.04260 0.00000 0.00000 0.00040 0.00040 2.04299 A22 1.72117 0.00001 0.00000 -0.00027 -0.00027 1.72090 A23 1.99349 0.00000 0.00000 -0.00017 -0.00017 1.99332 A24 2.11030 0.00000 0.00000 -0.00006 -0.00006 2.11024 A25 2.10591 -0.00001 0.00000 -0.00016 -0.00016 2.10574 A26 1.91797 -0.00001 0.00000 -0.00003 -0.00003 1.91793 A27 1.57245 0.00001 0.00000 -0.00046 -0.00046 1.57199 A28 1.56393 0.00001 0.00000 0.00031 0.00031 1.56423 A29 1.72086 0.00000 0.00000 0.00047 0.00047 1.72133 A30 2.04353 0.00000 0.00000 -0.00065 -0.00065 2.04288 A31 1.28242 0.00000 0.00000 -0.00006 -0.00006 1.28237 A32 2.10563 0.00000 0.00000 0.00007 0.00007 2.10570 A33 2.11008 0.00000 0.00000 -0.00001 -0.00001 2.11007 A34 1.99327 0.00000 0.00000 0.00001 0.00001 1.99328 D1 -2.97197 0.00000 0.00000 0.00018 0.00018 -2.97179 D2 0.58450 -0.00001 0.00000 -0.00020 -0.00020 0.58430 D3 -1.04087 0.00000 0.00000 0.00006 0.00006 -1.04081 D4 -0.01279 0.00000 0.00000 0.00031 0.00031 -0.01248 D5 -2.73950 0.00000 0.00000 -0.00007 -0.00007 -2.73957 D6 1.91831 0.00001 0.00000 0.00019 0.00019 1.91850 D7 -0.00047 0.00000 0.00000 0.00063 0.00063 0.00016 D8 2.96215 0.00001 0.00000 0.00059 0.00059 2.96274 D9 -2.96287 0.00000 0.00000 0.00051 0.00051 -2.96236 D10 -0.00026 0.00000 0.00000 0.00047 0.00047 0.00021 D11 0.90934 0.00000 0.00000 -0.00101 -0.00101 0.90833 D12 -1.23504 0.00000 0.00000 -0.00087 -0.00087 -1.23591 D13 3.05488 0.00000 0.00000 -0.00089 -0.00089 3.05399 D14 3.08850 -0.00001 0.00000 -0.00112 -0.00112 3.08739 D15 0.94413 0.00000 0.00000 -0.00098 -0.00098 0.94315 D16 -1.04913 0.00000 0.00000 -0.00100 -0.00100 -1.05013 D17 2.97097 0.00001 0.00000 0.00055 0.00055 2.97152 D18 0.01158 0.00001 0.00000 0.00058 0.00058 0.01216 D19 -0.58333 0.00000 0.00000 -0.00048 -0.00048 -0.58381 D20 2.74047 0.00000 0.00000 -0.00045 -0.00045 2.74002 D21 1.04052 0.00000 0.00000 -0.00005 -0.00006 1.04047 D22 -1.91887 -0.00001 0.00000 -0.00003 -0.00003 -1.91889 D23 2.14137 0.00000 0.00000 0.00050 0.00050 2.14187 D24 -1.38423 -0.00002 0.00000 -0.00048 -0.00048 -1.38471 D25 -3.05378 0.00000 0.00000 -0.00103 -0.00103 -3.05481 D26 1.23591 0.00000 0.00000 -0.00086 -0.00086 1.23505 D27 -0.90842 0.00001 0.00000 -0.00082 -0.00082 -0.90924 D28 1.05030 0.00000 0.00000 -0.00106 -0.00106 1.04923 D29 -0.94320 0.00000 0.00000 -0.00090 -0.00090 -0.94409 D30 -3.08753 0.00001 0.00000 -0.00085 -0.00085 -3.08838 D31 2.15325 0.00001 0.00000 -0.00073 -0.00073 2.15251 D32 -0.00052 0.00000 0.00000 0.00108 0.00108 0.00056 D33 -0.45730 0.00000 0.00000 0.00092 0.00092 -0.45637 D34 1.78840 0.00000 0.00000 0.00051 0.00051 1.78891 D35 -1.78087 -0.00001 0.00000 0.00072 0.00072 -1.78015 D36 0.45633 0.00000 0.00000 0.00094 0.00094 0.45727 D37 -0.00045 0.00000 0.00000 0.00079 0.00079 0.00034 D38 2.24525 0.00000 0.00000 0.00037 0.00037 2.24562 D39 -1.32402 -0.00001 0.00000 0.00058 0.00058 -1.32344 D40 1.77865 0.00001 0.00000 0.00188 0.00188 1.78053 D41 1.32188 0.00001 0.00000 0.00172 0.00173 1.32360 D42 -2.71561 0.00001 0.00000 0.00131 0.00131 -2.71430 D43 -0.00170 0.00001 0.00000 0.00152 0.00152 -0.00018 D44 -1.78858 0.00000 0.00000 0.00076 0.00076 -1.78782 D45 -2.24535 0.00000 0.00000 0.00060 0.00060 -2.24475 D46 0.00035 0.00000 0.00000 0.00019 0.00019 0.00054 D47 2.71426 -0.00001 0.00000 0.00040 0.00040 2.71466 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002188 0.001800 NO RMS Displacement 0.000552 0.001200 YES Predicted change in Energy=-9.570042D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234743 -0.749418 -0.298377 2 6 0 -0.338921 -1.422287 0.506994 3 6 0 -0.437429 1.396505 0.503466 4 6 0 -1.284078 0.660818 -0.300059 5 1 0 -1.793933 -1.287498 -1.063326 6 1 0 -0.186853 -2.488198 0.400782 7 1 0 -0.359937 2.470135 0.394635 8 1 0 -1.879604 1.156682 -1.066122 9 1 0 -0.047394 -1.040691 1.480569 10 1 0 -0.119447 1.038444 1.477673 11 6 0 1.431140 0.740576 -0.239290 12 1 0 1.930233 1.315816 0.530397 13 1 0 1.258223 1.285584 -1.159420 14 6 0 1.479305 -0.640352 -0.236937 15 1 0 1.345373 -1.199167 -1.155313 16 1 0 2.017372 -1.176644 0.534649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379809 0.000000 3 C 2.425622 2.820514 0.000000 4 C 1.411099 2.425692 1.379747 0.000000 5 H 1.089666 2.145026 3.390989 2.153709 0.000000 6 H 2.147150 1.081930 3.894130 3.407547 2.483546 7 H 3.407501 3.894099 1.081910 2.147152 4.278060 8 H 2.153716 3.391088 2.144991 1.089672 2.445683 9 H 2.158538 1.085565 2.654578 2.755931 3.095596 10 H 2.755846 2.654351 1.085542 2.158540 3.830220 11 C 3.054587 2.892755 2.115060 2.717069 3.897848 12 H 3.868995 3.556235 2.369190 3.383855 4.815247 13 H 3.331292 3.558141 2.377547 2.755382 3.993200 14 C 2.716933 2.114427 2.893243 3.055047 3.437413 15 H 2.755651 2.376951 3.559135 3.332419 3.141896 16 H 3.384184 2.369223 3.556419 3.869441 4.134230 6 7 8 9 10 6 H 0.000000 7 H 4.961356 0.000000 8 H 4.278126 2.483617 0.000000 9 H 1.811260 3.688202 3.830284 0.000000 10 H 3.688013 1.811227 3.095646 2.080385 0.000000 11 C 3.667775 2.569278 3.437705 2.883902 2.332597 12 H 4.355384 2.568222 4.133890 3.219776 2.274962 13 H 4.331732 2.537063 3.141859 3.753097 2.985517 14 C 2.568521 3.668354 3.898609 2.332575 2.883444 15 H 2.535892 4.332920 3.994803 2.985429 3.753027 16 H 2.568404 4.355479 4.815942 2.275193 3.218991 11 12 13 14 15 11 C 0.000000 12 H 1.082780 0.000000 13 H 1.083316 1.818789 0.000000 14 C 1.381770 2.149123 2.146878 0.000000 15 H 2.146871 3.083637 2.486282 1.083340 0.000000 16 H 2.149042 2.493986 3.083625 1.082806 1.818808 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 1.258674 0.708152 -0.285110 2 6 0 0.376462 1.410965 0.509640 3 6 0 0.382777 -1.409542 0.509762 4 6 0 1.261884 -0.702944 -0.284965 5 1 0 1.843606 1.226694 -1.044281 6 1 0 0.260517 2.481142 0.400778 7 1 0 0.271429 -2.480202 0.401049 8 1 0 1.849331 -1.218982 -1.043908 9 1 0 0.061840 1.040339 1.480258 10 1 0 0.065894 -1.040042 1.480048 11 6 0 -1.454997 -0.693827 -0.254320 12 1 0 -1.981134 -1.251468 0.510290 13 1 0 -1.289805 -1.245364 -1.171976 14 6 0 -1.458003 0.687939 -0.253754 15 1 0 -1.295698 1.240911 -1.171091 16 1 0 -1.986764 1.242512 0.511314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992172 3.8660859 2.4555902 Standard basis: VSTO-6G (5D, 7F) 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 144.0469018070 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\TS with MOs for jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 -0.000001 0.000703 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860205900 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028766 -0.000036928 0.000018959 2 6 -0.000040480 0.000010770 -0.000010592 3 6 -0.000006673 -0.000006129 -0.000005020 4 6 0.000016785 0.000019574 0.000002880 5 1 -0.000003849 -0.000002133 0.000003825 6 1 0.000000228 0.000002535 -0.000000635 7 1 -0.000001425 -0.000000161 -0.000003782 8 1 -0.000002100 0.000001231 0.000002017 9 1 -0.000004857 -0.000000969 0.000001986 10 1 -0.000014908 0.000002325 0.000013361 11 6 -0.000000814 -0.000028124 -0.000002503 12 1 0.000011428 -0.000002759 -0.000002859 13 1 0.000004076 0.000003600 -0.000001295 14 6 0.000008465 0.000037313 -0.000013155 15 1 0.000006122 0.000000891 0.000000031 16 1 -0.000000763 -0.000001036 -0.000003217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040480 RMS 0.000013199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040316 RMS 0.000006033 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08627 0.00184 0.00810 0.00883 0.00974 Eigenvalues --- 0.01322 0.01409 0.01568 0.01712 0.01902 Eigenvalues --- 0.02117 0.02431 0.02635 0.02883 0.03292 Eigenvalues --- 0.03473 0.04136 0.04271 0.04588 0.05445 Eigenvalues --- 0.05846 0.06132 0.06564 0.08039 0.09035 Eigenvalues --- 0.10752 0.10970 0.12133 0.21765 0.22637 Eigenvalues --- 0.25017 0.26078 0.26437 0.27074 0.27237 Eigenvalues --- 0.27317 0.27685 0.27908 0.39659 0.60487 Eigenvalues --- 0.61884 0.67960 Eigenvectors required to have negative eigenvalues: R6 R10 D2 D5 D19 1 -0.55998 -0.50296 0.21900 0.20482 -0.18540 A17 D20 R2 D47 D42 1 -0.17500 -0.17338 -0.14589 -0.14565 0.14456 RFO step: Lambda0=4.002548314D-09 Lambda=-3.44401915D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014878 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60746 -0.00004 0.00000 -0.00006 -0.00006 2.60740 R2 2.66659 0.00002 0.00000 0.00001 0.00001 2.66660 R3 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R4 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R5 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R6 3.99569 0.00002 0.00000 0.00053 0.00053 3.99621 R7 2.60734 -0.00001 0.00000 0.00004 0.00004 2.60738 R8 2.04451 0.00000 0.00000 0.00001 0.00001 2.04453 R9 2.05138 0.00000 0.00000 0.00003 0.00003 2.05141 R10 3.99688 0.00000 0.00000 -0.00060 -0.00060 3.99628 R11 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R12 4.40793 0.00001 0.00000 0.00028 0.00028 4.40821 R13 4.40797 0.00001 0.00000 0.00027 0.00027 4.40823 R14 4.29906 0.00001 0.00000 0.00065 0.00065 4.29970 R15 2.04616 0.00000 0.00000 0.00003 0.00003 2.04618 R16 2.04717 0.00000 0.00000 0.00002 0.00002 2.04719 R17 2.61117 -0.00003 0.00000 -0.00001 -0.00001 2.61116 R18 2.04722 0.00000 0.00000 -0.00002 -0.00002 2.04720 R19 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 A1 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A2 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A3 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A4 2.11109 0.00000 0.00000 0.00003 0.00003 2.11112 A5 2.12516 0.00000 0.00000 0.00002 0.00002 2.12518 A6 1.74425 0.00000 0.00000 -0.00017 -0.00017 1.74408 A7 1.97862 0.00000 0.00000 0.00002 0.00002 1.97863 A8 1.78128 0.00000 0.00000 0.00010 0.00010 1.78138 A9 2.11121 0.00000 0.00000 -0.00004 -0.00004 2.11117 A10 2.12529 0.00000 0.00000 -0.00006 -0.00006 2.12524 A11 1.74390 0.00000 0.00000 0.00003 0.00003 1.74393 A12 1.97862 0.00000 0.00000 -0.00001 -0.00001 1.97861 A13 1.78150 0.00000 0.00000 -0.00015 -0.00015 1.78134 A14 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A15 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A16 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A17 1.42024 0.00000 0.00000 -0.00039 -0.00039 1.41985 A18 1.56363 0.00000 0.00000 0.00019 0.00019 1.56382 A19 1.57203 0.00000 0.00000 0.00015 0.00015 1.57219 A20 1.91785 0.00000 0.00000 -0.00002 -0.00002 1.91784 A21 2.04299 0.00000 0.00000 0.00014 0.00014 2.04313 A22 1.72090 0.00000 0.00000 -0.00003 -0.00003 1.72087 A23 1.99332 0.00000 0.00000 -0.00005 -0.00005 1.99328 A24 2.11024 0.00000 0.00000 -0.00007 -0.00007 2.11017 A25 2.10574 0.00000 0.00000 -0.00002 -0.00002 2.10573 A26 1.91793 0.00000 0.00000 0.00002 0.00002 1.91796 A27 1.57199 0.00000 0.00000 -0.00001 -0.00001 1.57198 A28 1.56423 0.00000 0.00000 -0.00022 -0.00022 1.56401 A29 1.72133 0.00000 0.00000 0.00003 0.00003 1.72136 A30 2.04288 0.00000 0.00000 -0.00005 -0.00005 2.04283 A31 1.28237 0.00000 0.00000 -0.00019 -0.00019 1.28217 A32 2.10570 0.00000 0.00000 0.00004 0.00004 2.10574 A33 2.11007 0.00000 0.00000 0.00004 0.00004 2.11011 A34 1.99328 0.00000 0.00000 0.00000 0.00000 1.99328 D1 -2.97179 0.00000 0.00000 0.00014 0.00014 -2.97165 D2 0.58430 0.00000 0.00000 -0.00005 -0.00005 0.58424 D3 -1.04081 0.00000 0.00000 0.00016 0.00016 -1.04065 D4 -0.01248 0.00000 0.00000 0.00024 0.00024 -0.01224 D5 -2.73957 0.00000 0.00000 0.00004 0.00004 -2.73953 D6 1.91850 0.00000 0.00000 0.00025 0.00025 1.91876 D7 0.00016 0.00000 0.00000 -0.00008 -0.00008 0.00008 D8 2.96274 0.00000 0.00000 -0.00005 -0.00005 2.96269 D9 -2.96236 0.00000 0.00000 -0.00017 -0.00017 -2.96254 D10 0.00021 0.00000 0.00000 -0.00014 -0.00014 0.00007 D11 0.90833 0.00000 0.00000 0.00001 0.00001 0.90834 D12 -1.23591 0.00000 0.00000 -0.00003 -0.00003 -1.23594 D13 3.05399 0.00000 0.00000 -0.00003 -0.00003 3.05396 D14 3.08739 0.00000 0.00000 0.00002 0.00002 3.08741 D15 0.94315 0.00000 0.00000 -0.00002 -0.00002 0.94313 D16 -1.05013 0.00000 0.00000 -0.00002 -0.00002 -1.05016 D17 2.97152 0.00000 0.00000 0.00008 0.00008 2.97161 D18 0.01216 0.00000 0.00000 0.00005 0.00005 0.01221 D19 -0.58381 0.00000 0.00000 -0.00024 -0.00024 -0.58405 D20 2.74002 0.00000 0.00000 -0.00027 -0.00027 2.73974 D21 1.04047 0.00000 0.00000 0.00027 0.00027 1.04074 D22 -1.91889 0.00000 0.00000 0.00024 0.00024 -1.91865 D23 2.14187 0.00000 0.00000 0.00028 0.00028 2.14215 D24 -1.38471 0.00000 0.00000 -0.00003 -0.00003 -1.38474 D25 -3.05481 0.00000 0.00000 -0.00008 -0.00008 -3.05489 D26 1.23505 0.00000 0.00000 -0.00003 -0.00003 1.23502 D27 -0.90924 0.00000 0.00000 -0.00007 -0.00007 -0.90931 D28 1.04923 0.00000 0.00000 0.00002 0.00002 1.04925 D29 -0.94409 0.00000 0.00000 0.00006 0.00006 -0.94403 D30 -3.08838 0.00000 0.00000 0.00002 0.00002 -3.08836 D31 2.15251 0.00000 0.00000 0.00003 0.00003 2.15254 D32 0.00056 0.00000 0.00000 0.00001 0.00001 0.00057 D33 -0.45637 0.00000 0.00000 0.00005 0.00005 -0.45632 D34 1.78891 0.00000 0.00000 0.00004 0.00004 1.78895 D35 -1.78015 0.00000 0.00000 0.00026 0.00026 -1.77990 D36 0.45727 0.00000 0.00000 -0.00001 -0.00001 0.45726 D37 0.00034 0.00000 0.00000 0.00003 0.00003 0.00036 D38 2.24562 0.00000 0.00000 0.00001 0.00001 2.24563 D39 -1.32344 0.00000 0.00000 0.00023 0.00023 -1.32321 D40 1.78053 0.00000 0.00000 0.00021 0.00021 1.78074 D41 1.32360 0.00000 0.00000 0.00024 0.00024 1.32384 D42 -2.71430 0.00000 0.00000 0.00023 0.00023 -2.71407 D43 -0.00018 0.00000 0.00000 0.00045 0.00045 0.00027 D44 -1.78782 0.00000 0.00000 -0.00016 -0.00016 -1.78798 D45 -2.24475 0.00000 0.00000 -0.00012 -0.00012 -2.24487 D46 0.00054 0.00000 0.00000 -0.00014 -0.00014 0.00040 D47 2.71466 0.00000 0.00000 0.00008 0.00008 2.71474 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000490 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-1.521884D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0819 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0856 -DE/DX = 0.0 ! ! R6 R(2,14) 2.1144 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3797 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0819 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0855 -DE/DX = 0.0 ! ! R10 R(3,11) 2.1151 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,14) 2.3326 -DE/DX = 0.0 ! ! R13 R(10,11) 2.3326 -DE/DX = 0.0 ! ! R14 R(10,12) 2.275 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.7138 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.14 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3413 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.9564 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.7626 -DE/DX = 0.0 ! ! A6 A(1,2,14) 99.9383 -DE/DX = 0.0 ! ! A7 A(6,2,9) 113.3664 -DE/DX = 0.0 ! ! A8 A(6,2,14) 102.0597 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.9636 -DE/DX = 0.0 ! ! A10 A(4,3,10) 121.7702 -DE/DX = 0.0 ! ! A11 A(4,3,11) 99.9181 -DE/DX = 0.0 ! ! A12 A(7,3,10) 113.3667 -DE/DX = 0.0 ! ! A13 A(7,3,11) 102.0723 -DE/DX = 0.0 ! ! A14 A(1,4,3) 120.7125 -DE/DX = 0.0 ! ! A15 A(1,4,8) 118.3415 -DE/DX = 0.0 ! ! A16 A(3,4,8) 120.1416 -DE/DX = 0.0 ! ! A17 A(3,10,12) 81.374 -DE/DX = 0.0 ! ! A18 A(3,11,12) 89.5893 -DE/DX = 0.0 ! ! A19 A(3,11,13) 90.071 -DE/DX = 0.0 ! ! A20 A(3,11,14) 109.8849 -DE/DX = 0.0 ! ! A21 A(10,11,13) 117.055 -DE/DX = 0.0 ! ! A22 A(10,11,14) 98.6002 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2089 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9079 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6503 -DE/DX = 0.0 ! ! A26 A(2,14,11) 109.8896 -DE/DX = 0.0 ! ! A27 A(2,14,15) 90.0684 -DE/DX = 0.0 ! ! A28 A(2,14,16) 89.624 -DE/DX = 0.0 ! ! A29 A(9,14,11) 98.6249 -DE/DX = 0.0 ! ! A30 A(9,14,15) 117.0485 -DE/DX = 0.0 ! ! A31 A(9,14,16) 73.4742 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6477 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.8981 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2066 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -170.2713 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 33.4778 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) -59.6343 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.715 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -156.9658 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) 109.9221 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0093 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 169.7524 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -169.731 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.0121 -DE/DX = 0.0 ! ! D11 D(1,2,14,11) 52.0433 -DE/DX = 0.0 ! ! D12 D(1,2,14,15) -70.8124 -DE/DX = 0.0 ! ! D13 D(1,2,14,16) 174.9809 -DE/DX = 0.0 ! ! D14 D(6,2,14,11) 176.8942 -DE/DX = 0.0 ! ! D15 D(6,2,14,15) 54.0384 -DE/DX = 0.0 ! ! D16 D(6,2,14,16) -60.1683 -DE/DX = 0.0 ! ! D17 D(7,3,4,1) 170.2558 -DE/DX = 0.0 ! ! D18 D(7,3,4,8) 0.6968 -DE/DX = 0.0 ! ! D19 D(10,3,4,1) -33.4496 -DE/DX = 0.0 ! ! D20 D(10,3,4,8) 156.9914 -DE/DX = 0.0 ! ! D21 D(11,3,4,1) 59.6145 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) -109.9445 -DE/DX = 0.0 ! ! D23 D(4,3,10,12) 122.72 -DE/DX = 0.0 ! ! D24 D(7,3,10,12) -79.3378 -DE/DX = 0.0 ! ! D25 D(4,3,11,12) -175.028 -DE/DX = 0.0 ! ! D26 D(4,3,11,13) 70.7629 -DE/DX = 0.0 ! ! D27 D(4,3,11,14) -52.0956 -DE/DX = 0.0 ! ! D28 D(7,3,11,12) 60.1165 -DE/DX = 0.0 ! ! D29 D(7,3,11,13) -54.0925 -DE/DX = 0.0 ! ! D30 D(7,3,11,14) -176.9511 -DE/DX = 0.0 ! ! D31 D(3,10,11,12) 123.3299 -DE/DX = 0.0 ! ! D32 D(3,11,14,2) 0.032 -DE/DX = 0.0 ! ! D33 D(3,11,14,9) -26.1482 -DE/DX = 0.0 ! ! D34 D(3,11,14,15) 102.497 -DE/DX = 0.0 ! ! D35 D(3,11,14,16) -101.9953 -DE/DX = 0.0 ! ! D36 D(10,11,14,2) 26.1996 -DE/DX = 0.0 ! ! D37 D(10,11,14,9) 0.0193 -DE/DX = 0.0 ! ! D38 D(10,11,14,15) 128.6646 -DE/DX = 0.0 ! ! D39 D(10,11,14,16) -75.8277 -DE/DX = 0.0 ! ! D40 D(12,11,14,2) 102.017 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) 75.8367 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.518 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0103 -DE/DX = 0.0 ! ! D44 D(13,11,14,2) -102.4343 -DE/DX = 0.0 ! ! D45 D(13,11,14,9) -128.6146 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0307 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5384 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234743 -0.749418 -0.298377 2 6 0 -0.338921 -1.422287 0.506994 3 6 0 -0.437429 1.396505 0.503466 4 6 0 -1.284078 0.660818 -0.300059 5 1 0 -1.793933 -1.287498 -1.063326 6 1 0 -0.186853 -2.488198 0.400782 7 1 0 -0.359937 2.470135 0.394635 8 1 0 -1.879604 1.156682 -1.066122 9 1 0 -0.047394 -1.040691 1.480569 10 1 0 -0.119447 1.038444 1.477673 11 6 0 1.431140 0.740576 -0.239290 12 1 0 1.930233 1.315816 0.530397 13 1 0 1.258223 1.285584 -1.159420 14 6 0 1.479305 -0.640352 -0.236937 15 1 0 1.345373 -1.199167 -1.155313 16 1 0 2.017372 -1.176644 0.534649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379809 0.000000 3 C 2.425622 2.820514 0.000000 4 C 1.411099 2.425692 1.379747 0.000000 5 H 1.089666 2.145026 3.390989 2.153709 0.000000 6 H 2.147150 1.081930 3.894130 3.407547 2.483546 7 H 3.407501 3.894099 1.081910 2.147152 4.278060 8 H 2.153716 3.391088 2.144991 1.089672 2.445683 9 H 2.158538 1.085565 2.654578 2.755931 3.095596 10 H 2.755846 2.654351 1.085542 2.158540 3.830220 11 C 3.054587 2.892755 2.115060 2.717069 3.897848 12 H 3.868995 3.556235 2.369190 3.383855 4.815247 13 H 3.331292 3.558141 2.377547 2.755382 3.993200 14 C 2.716933 2.114427 2.893243 3.055047 3.437413 15 H 2.755651 2.376951 3.559135 3.332419 3.141896 16 H 3.384184 2.369223 3.556419 3.869441 4.134230 6 7 8 9 10 6 H 0.000000 7 H 4.961356 0.000000 8 H 4.278126 2.483617 0.000000 9 H 1.811260 3.688202 3.830284 0.000000 10 H 3.688013 1.811227 3.095646 2.080385 0.000000 11 C 3.667775 2.569278 3.437705 2.883902 2.332597 12 H 4.355384 2.568222 4.133890 3.219776 2.274962 13 H 4.331732 2.537063 3.141859 3.753097 2.985517 14 C 2.568521 3.668354 3.898609 2.332575 2.883444 15 H 2.535892 4.332920 3.994803 2.985429 3.753027 16 H 2.568404 4.355479 4.815942 2.275193 3.218991 11 12 13 14 15 11 C 0.000000 12 H 1.082780 0.000000 13 H 1.083316 1.818789 0.000000 14 C 1.381770 2.149123 2.146878 0.000000 15 H 2.146871 3.083637 2.486282 1.083340 0.000000 16 H 2.149042 2.493986 3.083625 1.082806 1.818808 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 1.258674 0.708152 -0.285110 2 6 0 0.376462 1.410965 0.509640 3 6 0 0.382777 -1.409542 0.509762 4 6 0 1.261884 -0.702944 -0.284965 5 1 0 1.843606 1.226694 -1.044281 6 1 0 0.260517 2.481142 0.400778 7 1 0 0.271429 -2.480202 0.401049 8 1 0 1.849331 -1.218982 -1.043908 9 1 0 0.061840 1.040339 1.480258 10 1 0 0.065894 -1.040042 1.480048 11 6 0 -1.454997 -0.693827 -0.254320 12 1 0 -1.981134 -1.251468 0.510290 13 1 0 -1.289805 -1.245364 -1.171976 14 6 0 -1.458003 0.687939 -0.253754 15 1 0 -1.295698 1.240911 -1.171091 16 1 0 -1.986764 1.242512 0.511314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992172 3.8660859 2.4555902 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.42076 -0.30384 0.28803 -0.26966 -0.18314 2 1PX -0.08903 -0.01607 -0.08355 -0.15034 -0.01567 3 1PY -0.06871 0.06956 0.20443 0.20358 -0.12124 4 1PZ 0.05900 -0.01157 0.06469 0.17735 -0.00877 5 2 C 1S 0.34938 -0.08894 0.47066 0.36863 -0.04144 6 1PX 0.04167 -0.11792 0.05608 -0.05868 -0.16485 7 1PY -0.09836 0.03957 0.01124 0.08481 0.02273 8 1PZ -0.05783 0.03542 -0.05757 0.12103 0.05065 9 3 C 1S 0.34934 -0.08966 -0.47051 0.36873 0.04124 10 1PX 0.04126 -0.11777 -0.05596 -0.05830 0.16474 11 1PY 0.09856 -0.04008 0.01101 -0.08506 0.02342 12 1PZ -0.05784 0.03553 0.05754 0.12101 -0.05074 13 4 C 1S 0.42076 -0.30426 -0.28764 -0.26955 0.18329 14 1PX -0.08934 -0.01562 0.08268 -0.14945 0.01637 15 1PY 0.06832 -0.06934 0.20487 -0.20430 -0.12108 16 1PZ 0.05898 -0.01165 -0.06469 0.17739 0.00864 17 5 H 1S 0.13872 -0.12354 0.13527 -0.18308 -0.11905 18 6 H 1S 0.12146 -0.01611 0.22683 0.21649 0.00731 19 7 H 1S 0.12143 -0.01646 -0.22678 0.21654 -0.00738 20 8 H 1S 0.13872 -0.12374 -0.13510 -0.18302 0.11920 21 9 H 1S 0.16155 -0.00761 0.17526 0.23628 0.03389 22 10 H 1S 0.16154 -0.00784 -0.17523 0.23630 -0.03409 23 11 C 1S 0.27703 0.50608 -0.11975 -0.12818 -0.40897 24 1PX 0.04579 -0.04516 -0.03293 0.05755 0.03627 25 1PY 0.06296 0.14398 0.08498 -0.08297 0.27853 26 1PZ 0.01260 -0.00504 -0.01091 0.06218 0.00327 27 12 H 1S 0.11321 0.21062 -0.07952 -0.01912 -0.28971 28 13 H 1S 0.11892 0.19656 -0.08222 -0.05952 -0.27193 29 14 C 1S 0.27706 0.50626 0.11898 -0.12792 0.40901 30 1PX 0.04608 -0.04451 0.03271 0.05722 -0.03760 31 1PY -0.06275 -0.14404 0.08536 0.08335 0.27832 32 1PZ 0.01254 -0.00514 0.01095 0.06223 -0.00310 33 15 H 1S 0.11893 0.19669 0.08195 -0.05934 0.27195 34 16 H 1S 0.11322 0.21074 0.07915 -0.01898 0.28969 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51234 1 1 C 1S 0.28062 0.00137 0.02506 -0.01992 -0.01971 2 1PX 0.07008 0.12954 0.20774 0.18710 0.13992 3 1PY 0.16675 0.29751 -0.03753 -0.28571 0.05553 4 1PZ -0.11746 -0.23166 -0.13231 -0.16012 -0.07054 5 2 C 1S -0.23982 0.06010 -0.00919 -0.00425 0.02887 6 1PX 0.15010 0.01475 -0.08329 -0.24106 -0.00974 7 1PY -0.11886 0.34625 0.09855 0.04771 0.04831 8 1PZ -0.25302 -0.15541 0.15888 0.30672 0.14806 9 3 C 1S 0.23980 0.06013 -0.00927 -0.00421 0.02870 10 1PX -0.14972 0.01630 -0.08298 -0.24091 -0.00983 11 1PY -0.11949 -0.34620 -0.09896 -0.04859 -0.04978 12 1PZ 0.25299 -0.15532 0.15872 0.30676 0.14773 13 4 C 1S -0.28057 0.00136 0.02505 -0.01988 -0.01985 14 1PX -0.07084 0.13090 0.20759 0.18580 0.14066 15 1PY 0.16651 -0.29696 0.03845 0.28651 -0.05495 16 1PZ 0.11734 -0.23158 -0.13238 -0.16014 -0.07114 17 5 H 1S 0.25963 0.24391 0.13831 0.04720 0.10200 18 6 H 1S -0.18742 0.26314 0.05772 0.03529 0.03339 19 7 H 1S 0.18744 0.26313 0.05775 0.03523 0.03441 20 8 H 1S -0.25958 0.24390 0.13835 0.04722 0.10245 21 9 H 1S -0.24392 -0.14808 0.10468 0.23677 0.10559 22 10 H 1S 0.24391 -0.14806 0.10457 0.23688 0.10503 23 11 C 1S -0.14383 0.01041 -0.00304 -0.02076 0.02205 24 1PX 0.03157 -0.00539 -0.20011 0.11034 0.11445 25 1PY 0.09379 -0.09568 -0.04530 -0.19052 0.56164 26 1PZ 0.04978 -0.13632 0.42613 -0.22208 -0.02980 27 12 H 1S -0.07766 -0.02113 0.28216 -0.07454 -0.25528 28 13 H 1S -0.12479 0.11915 -0.24207 0.19876 -0.16998 29 14 C 1S 0.14382 0.01031 -0.00306 -0.02076 0.02208 30 1PX -0.03210 -0.00578 -0.20027 0.10947 0.11695 31 1PY 0.09356 0.09571 0.04406 0.19120 -0.56111 32 1PZ -0.04966 -0.13631 0.42619 -0.22191 -0.03005 33 15 H 1S 0.12472 0.11915 -0.24208 0.19873 -0.17013 34 16 H 1S 0.07768 -0.02126 0.28216 -0.07456 -0.25515 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 1 1 C 1S -0.06371 0.02331 -0.06549 0.04698 -0.02027 2 1PX 0.14297 0.28506 -0.25020 0.04332 -0.14715 3 1PY 0.00447 0.18545 -0.02549 -0.38703 0.00489 4 1PZ -0.20146 0.27557 0.20759 0.19829 0.13776 5 2 C 1S -0.05070 -0.00722 0.05266 0.00572 0.01051 6 1PX -0.08857 0.31271 0.11472 0.07338 0.10601 7 1PY 0.48455 -0.04552 0.01153 0.33009 0.05737 8 1PZ -0.11744 0.22722 -0.29402 -0.03718 -0.23683 9 3 C 1S 0.05078 -0.00680 -0.05271 0.00577 -0.01050 10 1PX 0.08633 0.31302 -0.11299 0.07493 -0.10613 11 1PY 0.48484 0.04702 0.01129 -0.32975 0.05652 12 1PZ 0.11776 0.22549 0.29527 -0.03755 0.23673 13 4 C 1S 0.06363 0.02289 0.06566 0.04693 0.02033 14 1PX -0.14264 0.28430 0.25211 0.04122 0.14725 15 1PY 0.00364 -0.18392 -0.02532 0.38726 0.00587 16 1PZ 0.20119 0.27691 -0.20574 0.19842 -0.13743 17 5 H 1S 0.12711 0.05525 -0.27248 -0.22236 -0.16207 18 6 H 1S 0.34739 -0.08499 0.05357 0.26970 0.06276 19 7 H 1S -0.34730 -0.08474 -0.05400 0.26973 -0.06241 20 8 H 1S -0.12679 0.05358 0.27271 -0.22264 0.16183 21 9 H 1S -0.18654 0.09186 -0.20020 -0.15835 -0.18467 22 10 H 1S 0.18683 0.09063 0.20066 -0.15867 0.18443 23 11 C 1S 0.02237 0.01008 -0.00108 0.00362 -0.00035 24 1PX -0.00009 -0.30275 -0.12013 -0.16861 0.15847 25 1PY -0.00267 -0.03478 0.00139 0.10826 0.00148 26 1PZ 0.04555 -0.19035 0.26934 -0.04902 -0.37571 27 12 H 1S 0.03461 0.02437 0.20556 -0.00872 -0.28234 28 13 H 1S -0.02482 0.09223 -0.19961 -0.03146 0.27938 29 14 C 1S -0.02232 0.01003 0.00113 0.00355 0.00034 30 1PX 0.00045 -0.30375 0.11820 -0.16805 -0.15861 31 1PY -0.00437 0.03358 0.00229 -0.10898 0.00047 32 1PZ -0.04542 -0.18879 -0.27044 -0.04943 0.37573 33 15 H 1S 0.02417 0.09117 0.20009 -0.03120 -0.27939 34 16 H 1S -0.03532 0.02562 -0.20539 -0.00895 0.28240 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S 0.00060 0.00639 -0.00429 0.01678 -0.05368 2 1PX -0.19999 0.34563 -0.22963 0.34300 -0.30375 3 1PY -0.03537 0.02333 -0.04792 0.00998 -0.00364 4 1PZ -0.24842 0.30137 -0.20970 0.29193 -0.29856 5 2 C 1S 0.05670 -0.04559 -0.08127 -0.01842 -0.04932 6 1PX -0.46681 0.04396 0.47949 -0.02896 0.34790 7 1PY -0.16029 0.04135 0.14570 0.00674 0.09902 8 1PZ -0.26513 -0.03751 0.28362 -0.02078 0.17998 9 3 C 1S -0.05831 -0.04335 -0.08128 0.01801 0.04916 10 1PX 0.46894 0.02652 0.48005 0.03152 -0.34799 11 1PY -0.15969 -0.03520 -0.14361 0.00612 0.09734 12 1PZ 0.26381 -0.04751 0.28383 0.02232 -0.17996 13 4 C 1S -0.00034 0.00637 -0.00423 -0.01678 0.05368 14 1PX 0.21315 0.33772 -0.22820 -0.34417 0.30364 15 1PY -0.03515 -0.02036 0.04678 0.00860 -0.00218 16 1PZ 0.25977 0.29178 -0.20842 -0.29307 0.29856 17 5 H 1S 0.05357 -0.00764 -0.03352 -0.01109 0.00102 18 6 H 1S -0.04112 0.00946 0.00711 -0.00187 -0.02127 19 7 H 1S 0.04147 0.00798 0.00708 0.00184 0.02127 20 8 H 1S -0.05383 -0.00567 -0.03354 0.01087 -0.00103 21 9 H 1S 0.00473 -0.09717 0.01221 -0.07274 0.01732 22 10 H 1S -0.00847 -0.09690 0.01180 0.07275 -0.01730 23 11 C 1S 0.02699 0.07457 0.04552 -0.06992 -0.05840 24 1PX -0.20886 0.48163 0.21557 -0.48682 -0.34846 25 1PY -0.02506 -0.09853 -0.04187 0.06913 0.05554 26 1PZ -0.10544 0.18787 0.09143 -0.19682 -0.14644 27 12 H 1S 0.05236 0.00914 0.04844 0.04315 -0.00077 28 13 H 1S 0.07606 0.02206 0.04262 0.03134 0.00194 29 14 C 1S -0.02415 0.07562 0.04518 0.07026 0.05852 30 1PX 0.22690 0.47289 0.21260 0.48756 0.34847 31 1PY -0.02033 0.10137 0.04240 0.07140 0.05704 32 1PZ 0.11244 0.18369 0.09024 0.19723 0.14649 33 15 H 1S -0.07526 0.02493 0.04287 -0.03119 -0.00192 34 16 H 1S -0.05195 0.01104 0.04865 -0.04293 0.00083 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S -0.14337 0.07231 0.00614 0.02410 -0.24240 2 1PX -0.05855 -0.29684 -0.00652 -0.00120 0.07289 3 1PY 0.56914 0.06146 -0.03710 0.01697 -0.15049 4 1PZ 0.04738 0.29522 -0.00638 0.00451 -0.06988 5 2 C 1S -0.03960 -0.14406 0.02934 -0.01844 0.14565 6 1PX -0.13059 -0.22045 0.00111 -0.00925 0.11047 7 1PY 0.22570 0.08876 0.00178 0.04001 -0.40383 8 1PZ 0.02711 0.31198 0.00562 -0.01835 0.07967 9 3 C 1S 0.03954 -0.14399 -0.02907 -0.01892 0.14520 10 1PX 0.12944 -0.22008 -0.00101 -0.00914 0.10817 11 1PY 0.22614 -0.08976 0.00208 -0.03998 0.40412 12 1PZ -0.02692 0.31176 -0.00546 -0.01826 0.08015 13 4 C 1S 0.14344 0.07198 -0.00633 0.02411 -0.24159 14 1PX 0.05577 -0.29655 0.00673 -0.00115 0.07171 15 1PY 0.56933 -0.06309 -0.03692 -0.01751 0.15093 16 1PZ -0.04733 0.29514 0.00629 0.00465 -0.06951 17 5 H 1S -0.11070 0.31073 0.01456 -0.02068 0.16615 18 6 H 1S -0.24693 0.04567 -0.02652 -0.02847 0.29807 19 7 H 1S 0.24689 0.04547 0.02664 -0.02801 0.29827 20 8 H 1S 0.11085 0.31075 -0.01447 -0.02088 0.16607 21 9 H 1S 0.07514 -0.20594 -0.01976 0.03856 -0.28599 22 10 H 1S -0.07527 -0.20580 0.01939 0.03872 -0.28622 23 11 C 1S 0.01090 0.00311 0.20541 -0.02363 0.01628 24 1PX 0.00017 0.01143 0.06558 0.17258 0.00057 25 1PY 0.02358 -0.00178 0.62743 0.02595 -0.01604 26 1PZ 0.00050 -0.00454 0.02889 -0.39900 -0.04771 27 12 H 1S 0.00905 0.00541 0.16268 0.41344 0.02801 28 13 H 1S 0.00326 -0.00747 0.16898 -0.36453 -0.06334 29 14 C 1S -0.01086 0.00309 -0.20494 -0.02624 0.01618 30 1PX -0.00028 0.01141 -0.07066 0.17175 0.00042 31 1PY 0.02359 0.00195 0.62753 -0.01669 0.01640 32 1PZ -0.00048 -0.00453 -0.02316 -0.39959 -0.04773 33 15 H 1S -0.00330 -0.00749 -0.16433 -0.36689 -0.06343 34 16 H 1S -0.00909 0.00533 -0.16821 0.41139 0.02793 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S -0.35208 0.34007 -0.00591 0.07384 0.15116 2 1PX 0.24855 0.13174 0.05843 0.04254 -0.07805 3 1PY -0.03051 -0.05513 -0.03321 0.00486 -0.28480 4 1PZ -0.17375 -0.15563 -0.08063 -0.07041 0.10178 5 2 C 1S 0.21326 -0.16699 0.39969 0.00814 0.18649 6 1PX 0.23193 0.01921 -0.04616 0.01076 -0.05153 7 1PY -0.03784 0.11575 0.14286 0.01535 0.36961 8 1PZ -0.34138 -0.15142 0.14477 0.01112 -0.00802 9 3 C 1S -0.21355 0.16664 0.39959 -0.00847 -0.18671 10 1PX -0.23215 -0.01965 -0.04566 -0.01075 0.05020 11 1PY -0.03964 0.11589 -0.14257 0.01542 0.36992 12 1PZ 0.34130 0.15100 0.14480 -0.01122 0.00754 13 4 C 1S 0.35250 -0.34034 -0.00656 -0.07379 -0.15165 14 1PX -0.24873 -0.13157 0.05816 -0.04259 0.07923 15 1PY -0.03185 -0.05553 0.03310 0.00462 -0.28412 16 1PZ 0.17406 0.15576 -0.08037 0.07041 -0.10149 17 5 H 1S 0.04826 -0.39960 -0.05206 -0.11433 0.11059 18 6 H 1S -0.14884 -0.00124 -0.38467 0.00002 -0.43414 19 7 H 1S 0.14822 0.00162 -0.38426 0.00031 0.43436 20 8 H 1S -0.04830 0.39994 -0.05152 0.11427 -0.10995 21 9 H 1S 0.20158 0.31439 -0.32108 0.00320 -0.02445 22 10 H 1S -0.20116 -0.31393 -0.32123 -0.00296 0.02490 23 11 C 1S -0.00715 0.08902 0.09909 -0.47069 -0.02685 24 1PX 0.01917 -0.03854 -0.02231 0.13195 -0.00489 25 1PY -0.00758 0.02373 -0.06809 -0.03078 -0.04024 26 1PZ 0.00288 0.01456 -0.01950 -0.06236 0.02913 27 12 H 1S 0.00303 -0.07169 -0.07825 0.40763 -0.02320 28 13 H 1S 0.00454 -0.03596 -0.10344 0.25294 0.01893 29 14 C 1S 0.00711 -0.08908 0.09937 0.47085 0.02672 30 1PX -0.01922 0.03847 -0.02266 -0.13194 0.00505 31 1PY -0.00770 0.02387 0.06777 -0.03131 -0.04028 32 1PZ -0.00263 -0.01450 -0.01964 0.06230 -0.02909 33 15 H 1S -0.00426 0.03604 -0.10365 -0.25311 -0.01875 34 16 H 1S -0.00321 0.07173 -0.07822 -0.40781 0.02325 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S -0.29835 0.01277 0.01761 0.06278 2 1PX -0.06752 -0.00986 0.03875 0.19779 3 1PY -0.24335 -0.02360 0.01537 0.05250 4 1PZ 0.12825 0.01371 -0.02901 -0.26124 5 2 C 1S 0.09231 -0.00006 0.10191 0.31150 6 1PX 0.12629 -0.00516 -0.04618 -0.02323 7 1PY 0.14321 0.02427 -0.01168 -0.08963 8 1PZ -0.22862 -0.00986 0.05721 0.17355 9 3 C 1S 0.09252 0.00233 0.10152 -0.31183 10 1PX 0.12700 0.00412 -0.04630 0.02383 11 1PY -0.14326 0.02445 0.01095 -0.08963 12 1PZ -0.22876 0.01098 0.05677 -0.17366 13 4 C 1S -0.29802 -0.01250 0.01767 -0.06274 14 1PX -0.06863 0.01077 0.03834 -0.19815 15 1PY 0.24353 -0.02378 -0.01466 0.05164 16 1PZ 0.12817 -0.01430 -0.02835 0.26127 17 5 H 1S 0.39642 0.01045 -0.05177 -0.28372 18 6 H 1S -0.19887 -0.02508 -0.06145 -0.10411 19 7 H 1S -0.19950 0.02360 -0.06178 0.10427 20 8 H 1S 0.39634 -0.01143 -0.05106 0.28375 21 9 H 1S 0.17187 0.01463 -0.12880 -0.38421 22 10 H 1S 0.17211 -0.01733 -0.12807 0.38458 23 11 C 1S -0.04525 0.10389 -0.36035 0.06498 24 1PX 0.00371 0.16460 0.04992 0.01039 25 1PY 0.03332 0.00864 0.27304 -0.01633 26 1PZ 0.00751 -0.45072 0.05222 0.00106 27 12 H 1S 0.04097 0.27456 0.32870 -0.05613 28 13 H 1S 0.04582 -0.42253 0.37867 -0.05692 29 14 C 1S -0.04509 -0.11127 -0.35799 -0.06460 30 1PX 0.00386 -0.16341 0.05454 -0.01037 31 1PY -0.03323 0.00193 -0.27276 -0.01608 32 1PZ 0.00743 0.45156 0.04277 -0.00113 33 15 H 1S 0.04562 0.43005 0.36975 0.05653 34 16 H 1S 0.04086 -0.26758 0.33404 0.05576 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10057 2 1PX 0.05272 1.00947 3 1PY 0.02911 0.02698 0.99321 4 1PZ 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0.07691 -0.02616 0.55444 0.14335 34 16 H 1S -0.01898 -0.02605 0.07692 0.55472 -0.38472 31 32 33 34 31 1PY 1.02272 32 1PZ -0.00827 1.11573 33 15 H 1S 0.39710 -0.69499 0.85613 34 16 H 1S 0.39749 0.59536 -0.01060 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10057 2 1PX 0.00000 1.00947 3 1PY 0.00000 0.00000 0.99321 4 1PZ 0.00000 0.00000 0.00000 1.05073 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12398 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98512 7 1PY 0.00000 1.08813 8 1PZ 0.00000 0.00000 1.07116 9 3 C 1S 0.00000 0.00000 0.00000 1.12397 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98526 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.08813 12 1PZ 0.00000 1.07117 13 4 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00965 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99296 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05065 17 5 H 1S 0.00000 0.86249 18 6 H 1S 0.00000 0.00000 0.86534 19 7 H 1S 0.00000 0.00000 0.00000 0.86533 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S 0.00000 0.85078 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02282 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02279 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02288 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02272 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.10057 2 1PX 1.00947 3 1PY 0.99321 4 1PZ 1.05073 5 2 C 1S 1.12398 6 1PX 0.98512 7 1PY 1.08813 8 1PZ 1.07116 9 3 C 1S 1.12397 10 1PX 0.98526 11 1PY 1.08813 12 1PZ 1.07117 13 4 C 1S 1.10056 14 1PX 1.00965 15 1PY 0.99296 16 1PZ 1.05065 17 5 H 1S 0.86249 18 6 H 1S 0.86534 19 7 H 1S 0.86533 20 8 H 1S 0.86250 21 9 H 1S 0.85080 22 10 H 1S 0.85078 23 11 C 1S 1.11902 24 1PX 1.02282 25 1PY 1.02279 26 1PZ 1.11571 27 12 H 1S 0.86255 28 13 H 1S 0.85614 29 14 C 1S 1.11900 30 1PX 1.02288 31 1PY 1.02272 32 1PZ 1.11573 33 15 H 1S 0.85613 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153980 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268378 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268532 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153816 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862492 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865345 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865330 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862501 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850799 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850782 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280334 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856141 0.000000 0.000000 0.000000 14 C 0.000000 4.280337 0.000000 0.000000 15 H 0.000000 0.000000 0.856135 0.000000 16 H 0.000000 0.000000 0.000000 0.862551 Mulliken charges: 1 1 C -0.153980 2 C -0.268378 3 C -0.268532 4 C -0.153816 5 H 0.137508 6 H 0.134655 7 H 0.134670 8 H 0.137499 9 H 0.149201 10 H 0.149218 11 C -0.280334 12 H 0.137454 13 H 0.143859 14 C -0.280337 15 H 0.143865 16 H 0.137449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016472 2 C 0.015478 3 C 0.015355 4 C -0.016317 11 C 0.000979 14 C 0.000977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0008 Z= 0.1477 Tot= 0.5518 N-N= 1.440469018070D+02 E-N=-2.461437361244D+02 KE=-2.102705232275D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057663 -1.075208 2 O -0.952669 -0.971431 3 O -0.926214 -0.941258 4 O -0.805966 -0.818326 5 O -0.751849 -0.777571 6 O -0.656492 -0.680200 7 O -0.619265 -0.613091 8 O -0.588264 -0.586494 9 O -0.530480 -0.499584 10 O -0.512343 -0.489804 11 O -0.501747 -0.505150 12 O -0.462275 -0.453808 13 O -0.461053 -0.480595 14 O -0.440232 -0.447719 15 O -0.429252 -0.457702 16 O -0.327550 -0.360855 17 O -0.325334 -0.354731 18 V 0.017316 -0.260070 19 V 0.030664 -0.254562 20 V 0.098258 -0.218326 21 V 0.184945 -0.168039 22 V 0.193654 -0.188133 23 V 0.209693 -0.151709 24 V 0.210099 -0.237058 25 V 0.216290 -0.211603 26 V 0.218224 -0.178898 27 V 0.224917 -0.243697 28 V 0.229010 -0.244548 29 V 0.234951 -0.245864 30 V 0.238251 -0.189013 31 V 0.239726 -0.207085 32 V 0.244455 -0.201746 33 V 0.244614 -0.228602 34 V 0.249276 -0.209644 Total kinetic energy from orbitals=-2.102705232275D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RPM6|ZDO|C6H10|DP2615|14-Nov-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-1.2347427425,-0 .7494175302,-0.2983770438|C,-0.338920732,-1.4222865379,0.5069941263|C, -0.4374293179,1.3965049826,0.503465543|C,-1.2840780041,0.6608178436,-0 .3000585859|H,-1.7939334644,-1.2874977331,-1.0633259405|H,-0.186852624 1,-2.4881975152,0.4007818609|H,-0.3599371905,2.4701345479,0.3946347985 |H,-1.8796037189,1.1566822685,-1.0661216101|H,-0.047393848,-1.04069099 61,1.4805688055|H,-0.1194468317,1.0384441099,1.477672953|C,1.431139877 2,0.7405761719,-0.2392902181|H,1.9302328084,1.3158156217,0.5303969734| H,1.258222699,1.2855843749,-1.1594202626|C,1.4793052114,-0.6403520919, -0.2369370077|H,1.3453730401,-1.1991665233,-1.1553132557|H,2.017371838 ,-1.1766439934,0.5346488641||Version=EM64W-G09RevD.01|State=1-A|HF=0.1 128602|RMSD=6.164e-009|RMSF=1.320e-005|Dipole=0.2083999,0.0072019,0.06 04183|PG=C01 [X(C6H10)]||@ LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 11:59:43 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\TS with MOs for jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2347427425,-0.7494175302,-0.2983770438 C,0,-0.338920732,-1.4222865379,0.5069941263 C,0,-0.4374293179,1.3965049826,0.503465543 C,0,-1.2840780041,0.6608178436,-0.3000585859 H,0,-1.7939334644,-1.2874977331,-1.0633259405 H,0,-0.1868526241,-2.4881975152,0.4007818609 H,0,-0.3599371905,2.4701345479,0.3946347985 H,0,-1.8796037189,1.1566822685,-1.0661216101 H,0,-0.047393848,-1.0406909961,1.4805688055 H,0,-0.1194468317,1.0384441099,1.477672953 C,0,1.4311398772,0.7405761719,-0.2392902181 H,0,1.9302328084,1.3158156217,0.5303969734 H,0,1.258222699,1.2855843749,-1.1594202626 C,0,1.4793052114,-0.6403520919,-0.2369370077 H,0,1.3453730401,-1.1991665233,-1.1553132557 H,0,2.017371838,-1.1766439934,0.5346488641 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4111 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0819 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0856 calculate D2E/DX2 analytically ! ! R6 R(2,14) 2.1144 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3797 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0819 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.0855 calculate D2E/DX2 analytically ! ! R10 R(3,11) 2.1151 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(9,14) 2.3326 calculate D2E/DX2 analytically ! ! R13 R(10,11) 2.3326 calculate D2E/DX2 analytically ! ! R14 R(10,12) 2.275 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.7138 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.14 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.3413 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 120.9564 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.7626 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 99.9383 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 113.3664 calculate D2E/DX2 analytically ! ! A8 A(6,2,14) 102.0597 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.9636 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 121.7702 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 99.9181 calculate D2E/DX2 analytically ! ! A12 A(7,3,10) 113.3667 calculate D2E/DX2 analytically ! ! A13 A(7,3,11) 102.0723 calculate D2E/DX2 analytically ! ! A14 A(1,4,3) 120.7125 calculate D2E/DX2 analytically ! ! A15 A(1,4,8) 118.3415 calculate D2E/DX2 analytically ! ! A16 A(3,4,8) 120.1416 calculate D2E/DX2 analytically ! ! A17 A(3,10,12) 81.374 calculate D2E/DX2 analytically ! ! A18 A(3,11,12) 89.5893 calculate D2E/DX2 analytically ! ! A19 A(3,11,13) 90.071 calculate D2E/DX2 analytically ! ! A20 A(3,11,14) 109.8849 calculate D2E/DX2 analytically ! ! A21 A(10,11,13) 117.055 calculate D2E/DX2 analytically ! ! A22 A(10,11,14) 98.6002 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2089 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.9079 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.6503 calculate D2E/DX2 analytically ! ! A26 A(2,14,11) 109.8896 calculate D2E/DX2 analytically ! ! A27 A(2,14,15) 90.0684 calculate D2E/DX2 analytically ! ! A28 A(2,14,16) 89.624 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 98.6249 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 117.0485 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 73.4742 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.6477 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.8981 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2066 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -170.2713 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 33.4778 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) -59.6343 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.715 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -156.9658 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) 109.9221 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0093 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) 169.7524 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.731 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 0.0121 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,11) 52.0433 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,15) -70.8124 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,16) 174.9809 calculate D2E/DX2 analytically ! ! D14 D(6,2,14,11) 176.8942 calculate D2E/DX2 analytically ! ! D15 D(6,2,14,15) 54.0384 calculate D2E/DX2 analytically ! ! D16 D(6,2,14,16) -60.1683 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,1) 170.2558 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,8) 0.6968 calculate D2E/DX2 analytically ! ! D19 D(10,3,4,1) -33.4496 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,8) 156.9914 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,1) 59.6145 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,8) -109.9445 calculate D2E/DX2 analytically ! ! D23 D(4,3,10,12) 122.72 calculate D2E/DX2 analytically ! ! D24 D(7,3,10,12) -79.3378 calculate D2E/DX2 analytically ! ! D25 D(4,3,11,12) -175.028 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,13) 70.7629 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,14) -52.0956 calculate D2E/DX2 analytically ! ! D28 D(7,3,11,12) 60.1165 calculate D2E/DX2 analytically ! ! D29 D(7,3,11,13) -54.0925 calculate D2E/DX2 analytically ! ! D30 D(7,3,11,14) -176.9511 calculate D2E/DX2 analytically ! ! D31 D(3,10,11,12) 123.3299 calculate D2E/DX2 analytically ! ! D32 D(3,11,14,2) 0.032 calculate D2E/DX2 analytically ! ! D33 D(3,11,14,9) -26.1482 calculate D2E/DX2 analytically ! ! D34 D(3,11,14,15) 102.497 calculate D2E/DX2 analytically ! ! D35 D(3,11,14,16) -101.9953 calculate D2E/DX2 analytically ! ! D36 D(10,11,14,2) 26.1996 calculate D2E/DX2 analytically ! ! D37 D(10,11,14,9) 0.0193 calculate D2E/DX2 analytically ! ! D38 D(10,11,14,15) 128.6646 calculate D2E/DX2 analytically ! ! D39 D(10,11,14,16) -75.8277 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,2) 102.017 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) 75.8367 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -155.518 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.0103 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,2) -102.4343 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,9) -128.6146 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.0307 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 155.5384 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 -1.234743 -0.749418 -0.298377 2 6 0 -0.338921 -1.422287 0.506994 3 6 0 -0.437429 1.396505 0.503466 4 6 0 -1.284078 0.660818 -0.300059 5 1 0 -1.793933 -1.287498 -1.063326 6 1 0 -0.186853 -2.488198 0.400782 7 1 0 -0.359937 2.470135 0.394635 8 1 0 -1.879604 1.156682 -1.066122 9 1 0 -0.047394 -1.040691 1.480569 10 1 0 -0.119447 1.038444 1.477673 11 6 0 1.431140 0.740576 -0.239290 12 1 0 1.930233 1.315816 0.530397 13 1 0 1.258223 1.285584 -1.159420 14 6 0 1.479305 -0.640352 -0.236937 15 1 0 1.345373 -1.199167 -1.155313 16 1 0 2.017372 -1.176644 0.534649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379809 0.000000 3 C 2.425622 2.820514 0.000000 4 C 1.411099 2.425692 1.379747 0.000000 5 H 1.089666 2.145026 3.390989 2.153709 0.000000 6 H 2.147150 1.081930 3.894130 3.407547 2.483546 7 H 3.407501 3.894099 1.081910 2.147152 4.278060 8 H 2.153716 3.391088 2.144991 1.089672 2.445683 9 H 2.158538 1.085565 2.654578 2.755931 3.095596 10 H 2.755846 2.654351 1.085542 2.158540 3.830220 11 C 3.054587 2.892755 2.115060 2.717069 3.897848 12 H 3.868995 3.556235 2.369190 3.383855 4.815247 13 H 3.331292 3.558141 2.377547 2.755382 3.993200 14 C 2.716933 2.114427 2.893243 3.055047 3.437413 15 H 2.755651 2.376951 3.559135 3.332419 3.141896 16 H 3.384184 2.369223 3.556419 3.869441 4.134230 6 7 8 9 10 6 H 0.000000 7 H 4.961356 0.000000 8 H 4.278126 2.483617 0.000000 9 H 1.811260 3.688202 3.830284 0.000000 10 H 3.688013 1.811227 3.095646 2.080385 0.000000 11 C 3.667775 2.569278 3.437705 2.883902 2.332597 12 H 4.355384 2.568222 4.133890 3.219776 2.274962 13 H 4.331732 2.537063 3.141859 3.753097 2.985517 14 C 2.568521 3.668354 3.898609 2.332575 2.883444 15 H 2.535892 4.332920 3.994803 2.985429 3.753027 16 H 2.568404 4.355479 4.815942 2.275193 3.218991 11 12 13 14 15 11 C 0.000000 12 H 1.082780 0.000000 13 H 1.083316 1.818789 0.000000 14 C 1.381770 2.149123 2.146878 0.000000 15 H 2.146871 3.083637 2.486282 1.083340 0.000000 16 H 2.149042 2.493986 3.083625 1.082806 1.818808 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 1.258674 0.708152 -0.285110 2 6 0 0.376462 1.410965 0.509640 3 6 0 0.382777 -1.409542 0.509762 4 6 0 1.261884 -0.702944 -0.284965 5 1 0 1.843606 1.226694 -1.044281 6 1 0 0.260517 2.481142 0.400778 7 1 0 0.271429 -2.480202 0.401049 8 1 0 1.849331 -1.218982 -1.043908 9 1 0 0.061840 1.040339 1.480258 10 1 0 0.065894 -1.040042 1.480048 11 6 0 -1.454997 -0.693827 -0.254320 12 1 0 -1.981134 -1.251468 0.510290 13 1 0 -1.289805 -1.245364 -1.171976 14 6 0 -1.458003 0.687939 -0.253754 15 1 0 -1.295698 1.240911 -1.171091 16 1 0 -1.986764 1.242512 0.511314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992172 3.8660859 2.4555902 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.378549573362 1.338212643556 -0.538779224010 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 0.711410616899 2.666338186748 0.963080426737 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 0.723342914035 -2.663648405130 0.963310046547 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 2.384615022853 -1.328371245936 -0.538504910576 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 3.483909791418 2.318115858783 -1.973404155729 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.492306702378 4.688678656109 0.757359954014 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 H7 Shell 7 S 6 bf 19 - 19 0.512926876742 -4.686902655240 0.757872792340 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 20 - 20 3.494729077993 -2.303541633119 -1.972700925671 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 21 - 21 0.116860082046 1.965956325550 2.797282957912 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.124521542424 -1.965394571045 2.796885586324 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.749545232859 -1.311143578073 -0.480595859581 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -3.743800274838 -2.364930966277 0.964309089559 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -2.437379079217 -2.353397001986 -2.214714511778 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -2.755226235368 1.300016883716 -0.479526209494 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.448514079361 2.344981913122 -2.213040408019 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -3.754440593112 2.348007164818 0.966244003309 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 144.0469018070 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\TS with MOs for jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860205902 A.U. after 2 cycles NFock= 1 Conv=0.10D-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 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=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.59D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=5.10D-08 Max=6.48D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.38D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=1.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.42076 -0.30384 0.28803 -0.26966 -0.18314 2 1PX -0.08903 -0.01607 -0.08355 -0.15034 -0.01567 3 1PY -0.06871 0.06956 0.20443 0.20358 -0.12124 4 1PZ 0.05900 -0.01157 0.06469 0.17735 -0.00877 5 2 C 1S 0.34938 -0.08894 0.47066 0.36863 -0.04144 6 1PX 0.04167 -0.11792 0.05608 -0.05868 -0.16485 7 1PY -0.09836 0.03957 0.01124 0.08481 0.02273 8 1PZ -0.05783 0.03542 -0.05757 0.12103 0.05065 9 3 C 1S 0.34934 -0.08966 -0.47051 0.36873 0.04124 10 1PX 0.04126 -0.11777 -0.05596 -0.05830 0.16474 11 1PY 0.09856 -0.04008 0.01101 -0.08506 0.02342 12 1PZ -0.05784 0.03553 0.05754 0.12101 -0.05074 13 4 C 1S 0.42076 -0.30426 -0.28764 -0.26955 0.18329 14 1PX -0.08934 -0.01562 0.08268 -0.14945 0.01637 15 1PY 0.06832 -0.06934 0.20487 -0.20430 -0.12108 16 1PZ 0.05898 -0.01165 -0.06469 0.17739 0.00864 17 5 H 1S 0.13872 -0.12354 0.13527 -0.18308 -0.11905 18 6 H 1S 0.12146 -0.01611 0.22683 0.21649 0.00731 19 7 H 1S 0.12143 -0.01646 -0.22678 0.21654 -0.00738 20 8 H 1S 0.13872 -0.12374 -0.13510 -0.18302 0.11920 21 9 H 1S 0.16155 -0.00761 0.17526 0.23628 0.03389 22 10 H 1S 0.16154 -0.00784 -0.17523 0.23630 -0.03409 23 11 C 1S 0.27703 0.50608 -0.11975 -0.12818 -0.40897 24 1PX 0.04579 -0.04516 -0.03293 0.05755 0.03627 25 1PY 0.06296 0.14398 0.08498 -0.08297 0.27853 26 1PZ 0.01260 -0.00504 -0.01091 0.06218 0.00327 27 12 H 1S 0.11321 0.21062 -0.07952 -0.01912 -0.28971 28 13 H 1S 0.11892 0.19656 -0.08222 -0.05952 -0.27193 29 14 C 1S 0.27706 0.50626 0.11898 -0.12792 0.40901 30 1PX 0.04608 -0.04451 0.03271 0.05722 -0.03760 31 1PY -0.06275 -0.14404 0.08536 0.08335 0.27832 32 1PZ 0.01254 -0.00514 0.01095 0.06223 -0.00310 33 15 H 1S 0.11893 0.19669 0.08195 -0.05934 0.27195 34 16 H 1S 0.11322 0.21074 0.07915 -0.01898 0.28969 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51234 1 1 C 1S 0.28062 0.00137 0.02506 -0.01992 -0.01971 2 1PX 0.07008 0.12954 0.20774 0.18710 0.13992 3 1PY 0.16675 0.29751 -0.03753 -0.28571 0.05553 4 1PZ -0.11746 -0.23166 -0.13231 -0.16012 -0.07054 5 2 C 1S -0.23982 0.06010 -0.00919 -0.00425 0.02887 6 1PX 0.15010 0.01475 -0.08329 -0.24106 -0.00974 7 1PY -0.11886 0.34625 0.09855 0.04771 0.04831 8 1PZ -0.25302 -0.15541 0.15888 0.30672 0.14806 9 3 C 1S 0.23980 0.06013 -0.00927 -0.00421 0.02870 10 1PX -0.14972 0.01630 -0.08298 -0.24091 -0.00983 11 1PY -0.11949 -0.34620 -0.09896 -0.04859 -0.04978 12 1PZ 0.25299 -0.15532 0.15872 0.30676 0.14773 13 4 C 1S -0.28057 0.00136 0.02505 -0.01988 -0.01985 14 1PX -0.07084 0.13090 0.20759 0.18580 0.14066 15 1PY 0.16651 -0.29696 0.03845 0.28651 -0.05495 16 1PZ 0.11734 -0.23158 -0.13238 -0.16014 -0.07114 17 5 H 1S 0.25963 0.24391 0.13831 0.04720 0.10200 18 6 H 1S -0.18742 0.26314 0.05772 0.03529 0.03339 19 7 H 1S 0.18744 0.26313 0.05775 0.03523 0.03441 20 8 H 1S -0.25958 0.24390 0.13835 0.04722 0.10245 21 9 H 1S -0.24392 -0.14808 0.10468 0.23677 0.10559 22 10 H 1S 0.24391 -0.14806 0.10457 0.23688 0.10503 23 11 C 1S -0.14383 0.01041 -0.00304 -0.02076 0.02205 24 1PX 0.03157 -0.00539 -0.20011 0.11034 0.11445 25 1PY 0.09379 -0.09568 -0.04530 -0.19052 0.56164 26 1PZ 0.04978 -0.13632 0.42613 -0.22208 -0.02980 27 12 H 1S -0.07766 -0.02113 0.28216 -0.07454 -0.25528 28 13 H 1S -0.12479 0.11915 -0.24207 0.19876 -0.16998 29 14 C 1S 0.14382 0.01031 -0.00306 -0.02076 0.02208 30 1PX -0.03210 -0.00578 -0.20027 0.10947 0.11695 31 1PY 0.09356 0.09571 0.04406 0.19120 -0.56111 32 1PZ -0.04966 -0.13631 0.42619 -0.22191 -0.03005 33 15 H 1S 0.12472 0.11915 -0.24208 0.19873 -0.17013 34 16 H 1S 0.07768 -0.02126 0.28216 -0.07456 -0.25515 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 1 1 C 1S -0.06371 0.02331 -0.06549 0.04698 -0.02027 2 1PX 0.14297 0.28506 -0.25020 0.04332 -0.14715 3 1PY 0.00447 0.18545 -0.02549 -0.38703 0.00489 4 1PZ -0.20146 0.27557 0.20759 0.19829 0.13776 5 2 C 1S -0.05070 -0.00722 0.05266 0.00572 0.01051 6 1PX -0.08857 0.31271 0.11472 0.07338 0.10601 7 1PY 0.48455 -0.04552 0.01153 0.33009 0.05737 8 1PZ -0.11744 0.22722 -0.29402 -0.03718 -0.23683 9 3 C 1S 0.05078 -0.00680 -0.05271 0.00577 -0.01050 10 1PX 0.08633 0.31302 -0.11299 0.07493 -0.10613 11 1PY 0.48484 0.04702 0.01129 -0.32975 0.05652 12 1PZ 0.11776 0.22549 0.29527 -0.03755 0.23673 13 4 C 1S 0.06363 0.02289 0.06566 0.04693 0.02033 14 1PX -0.14264 0.28430 0.25211 0.04122 0.14725 15 1PY 0.00364 -0.18392 -0.02532 0.38726 0.00587 16 1PZ 0.20119 0.27691 -0.20574 0.19842 -0.13743 17 5 H 1S 0.12711 0.05525 -0.27248 -0.22236 -0.16207 18 6 H 1S 0.34739 -0.08499 0.05357 0.26970 0.06276 19 7 H 1S -0.34730 -0.08474 -0.05400 0.26973 -0.06241 20 8 H 1S -0.12679 0.05358 0.27271 -0.22264 0.16183 21 9 H 1S -0.18654 0.09186 -0.20020 -0.15835 -0.18467 22 10 H 1S 0.18683 0.09063 0.20066 -0.15867 0.18443 23 11 C 1S 0.02237 0.01008 -0.00108 0.00362 -0.00035 24 1PX -0.00009 -0.30275 -0.12013 -0.16861 0.15847 25 1PY -0.00267 -0.03478 0.00139 0.10826 0.00148 26 1PZ 0.04555 -0.19035 0.26934 -0.04902 -0.37571 27 12 H 1S 0.03461 0.02437 0.20556 -0.00872 -0.28234 28 13 H 1S -0.02482 0.09223 -0.19961 -0.03146 0.27938 29 14 C 1S -0.02232 0.01003 0.00113 0.00355 0.00034 30 1PX 0.00045 -0.30375 0.11820 -0.16805 -0.15861 31 1PY -0.00437 0.03358 0.00229 -0.10898 0.00047 32 1PZ -0.04542 -0.18879 -0.27044 -0.04943 0.37573 33 15 H 1S 0.02417 0.09117 0.20009 -0.03120 -0.27939 34 16 H 1S -0.03532 0.02562 -0.20539 -0.00895 0.28240 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S 0.00060 0.00639 -0.00429 0.01678 -0.05368 2 1PX -0.19999 0.34563 -0.22963 0.34300 -0.30375 3 1PY -0.03537 0.02333 -0.04792 0.00998 -0.00364 4 1PZ -0.24842 0.30137 -0.20970 0.29193 -0.29856 5 2 C 1S 0.05670 -0.04559 -0.08127 -0.01842 -0.04932 6 1PX -0.46681 0.04396 0.47949 -0.02896 0.34790 7 1PY -0.16029 0.04135 0.14570 0.00674 0.09902 8 1PZ -0.26513 -0.03751 0.28362 -0.02078 0.17998 9 3 C 1S -0.05831 -0.04335 -0.08128 0.01801 0.04916 10 1PX 0.46894 0.02652 0.48005 0.03152 -0.34799 11 1PY -0.15969 -0.03520 -0.14361 0.00612 0.09734 12 1PZ 0.26381 -0.04751 0.28383 0.02232 -0.17996 13 4 C 1S -0.00034 0.00637 -0.00423 -0.01678 0.05368 14 1PX 0.21315 0.33772 -0.22820 -0.34417 0.30364 15 1PY -0.03515 -0.02036 0.04678 0.00860 -0.00218 16 1PZ 0.25977 0.29178 -0.20842 -0.29307 0.29856 17 5 H 1S 0.05357 -0.00764 -0.03352 -0.01109 0.00102 18 6 H 1S -0.04112 0.00946 0.00711 -0.00187 -0.02127 19 7 H 1S 0.04147 0.00798 0.00708 0.00184 0.02127 20 8 H 1S -0.05383 -0.00567 -0.03354 0.01087 -0.00103 21 9 H 1S 0.00473 -0.09717 0.01221 -0.07274 0.01732 22 10 H 1S -0.00847 -0.09690 0.01180 0.07275 -0.01730 23 11 C 1S 0.02699 0.07457 0.04552 -0.06992 -0.05840 24 1PX -0.20886 0.48163 0.21557 -0.48682 -0.34846 25 1PY -0.02506 -0.09853 -0.04187 0.06913 0.05554 26 1PZ -0.10544 0.18787 0.09143 -0.19682 -0.14644 27 12 H 1S 0.05236 0.00914 0.04844 0.04315 -0.00077 28 13 H 1S 0.07606 0.02206 0.04262 0.03134 0.00194 29 14 C 1S -0.02415 0.07562 0.04518 0.07026 0.05852 30 1PX 0.22689 0.47289 0.21260 0.48756 0.34847 31 1PY -0.02033 0.10137 0.04240 0.07140 0.05704 32 1PZ 0.11244 0.18369 0.09024 0.19723 0.14649 33 15 H 1S -0.07526 0.02493 0.04287 -0.03119 -0.00192 34 16 H 1S -0.05195 0.01104 0.04865 -0.04293 0.00083 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S -0.14337 0.07231 0.00614 0.02410 -0.24240 2 1PX -0.05855 -0.29684 -0.00652 -0.00120 0.07289 3 1PY 0.56914 0.06146 -0.03710 0.01697 -0.15049 4 1PZ 0.04738 0.29522 -0.00638 0.00451 -0.06988 5 2 C 1S -0.03960 -0.14406 0.02934 -0.01844 0.14565 6 1PX -0.13059 -0.22045 0.00111 -0.00925 0.11047 7 1PY 0.22570 0.08876 0.00178 0.04001 -0.40383 8 1PZ 0.02711 0.31198 0.00562 -0.01835 0.07967 9 3 C 1S 0.03954 -0.14399 -0.02907 -0.01892 0.14520 10 1PX 0.12944 -0.22008 -0.00101 -0.00914 0.10817 11 1PY 0.22614 -0.08976 0.00208 -0.03998 0.40412 12 1PZ -0.02692 0.31176 -0.00546 -0.01826 0.08015 13 4 C 1S 0.14344 0.07198 -0.00633 0.02411 -0.24159 14 1PX 0.05577 -0.29655 0.00673 -0.00115 0.07171 15 1PY 0.56933 -0.06309 -0.03692 -0.01751 0.15093 16 1PZ -0.04733 0.29514 0.00629 0.00465 -0.06951 17 5 H 1S -0.11070 0.31073 0.01456 -0.02068 0.16615 18 6 H 1S -0.24693 0.04567 -0.02652 -0.02847 0.29807 19 7 H 1S 0.24689 0.04547 0.02664 -0.02801 0.29827 20 8 H 1S 0.11085 0.31075 -0.01447 -0.02088 0.16607 21 9 H 1S 0.07514 -0.20594 -0.01976 0.03856 -0.28599 22 10 H 1S -0.07527 -0.20580 0.01939 0.03872 -0.28622 23 11 C 1S 0.01090 0.00311 0.20541 -0.02363 0.01628 24 1PX 0.00017 0.01143 0.06558 0.17258 0.00057 25 1PY 0.02358 -0.00178 0.62743 0.02595 -0.01604 26 1PZ 0.00050 -0.00454 0.02889 -0.39900 -0.04771 27 12 H 1S 0.00905 0.00541 0.16268 0.41344 0.02801 28 13 H 1S 0.00326 -0.00747 0.16898 -0.36453 -0.06334 29 14 C 1S -0.01086 0.00309 -0.20494 -0.02624 0.01618 30 1PX -0.00028 0.01141 -0.07066 0.17175 0.00042 31 1PY 0.02359 0.00195 0.62753 -0.01669 0.01640 32 1PZ -0.00048 -0.00453 -0.02316 -0.39959 -0.04773 33 15 H 1S -0.00330 -0.00749 -0.16433 -0.36689 -0.06343 34 16 H 1S -0.00909 0.00533 -0.16821 0.41139 0.02793 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S -0.35208 0.34007 -0.00591 0.07384 0.15116 2 1PX 0.24855 0.13174 0.05843 0.04254 -0.07805 3 1PY -0.03051 -0.05513 -0.03321 0.00486 -0.28480 4 1PZ -0.17375 -0.15563 -0.08063 -0.07041 0.10178 5 2 C 1S 0.21326 -0.16699 0.39969 0.00814 0.18649 6 1PX 0.23193 0.01921 -0.04616 0.01076 -0.05153 7 1PY -0.03784 0.11575 0.14286 0.01535 0.36961 8 1PZ -0.34138 -0.15142 0.14477 0.01112 -0.00802 9 3 C 1S -0.21355 0.16664 0.39959 -0.00847 -0.18671 10 1PX -0.23215 -0.01965 -0.04566 -0.01075 0.05020 11 1PY -0.03964 0.11589 -0.14257 0.01542 0.36992 12 1PZ 0.34130 0.15100 0.14480 -0.01122 0.00754 13 4 C 1S 0.35250 -0.34034 -0.00656 -0.07379 -0.15165 14 1PX -0.24873 -0.13157 0.05816 -0.04259 0.07923 15 1PY -0.03185 -0.05553 0.03310 0.00462 -0.28412 16 1PZ 0.17406 0.15576 -0.08037 0.07041 -0.10149 17 5 H 1S 0.04826 -0.39960 -0.05206 -0.11433 0.11059 18 6 H 1S -0.14884 -0.00124 -0.38467 0.00002 -0.43414 19 7 H 1S 0.14822 0.00162 -0.38426 0.00031 0.43436 20 8 H 1S -0.04830 0.39994 -0.05152 0.11427 -0.10995 21 9 H 1S 0.20158 0.31439 -0.32108 0.00320 -0.02445 22 10 H 1S -0.20116 -0.31393 -0.32123 -0.00296 0.02490 23 11 C 1S -0.00715 0.08902 0.09909 -0.47069 -0.02685 24 1PX 0.01917 -0.03854 -0.02231 0.13195 -0.00489 25 1PY -0.00758 0.02373 -0.06809 -0.03078 -0.04024 26 1PZ 0.00288 0.01456 -0.01950 -0.06236 0.02913 27 12 H 1S 0.00303 -0.07169 -0.07825 0.40763 -0.02320 28 13 H 1S 0.00454 -0.03596 -0.10344 0.25294 0.01893 29 14 C 1S 0.00711 -0.08908 0.09937 0.47085 0.02672 30 1PX -0.01922 0.03847 -0.02266 -0.13194 0.00505 31 1PY -0.00770 0.02387 0.06777 -0.03131 -0.04028 32 1PZ -0.00263 -0.01450 -0.01964 0.06230 -0.02909 33 15 H 1S -0.00426 0.03604 -0.10365 -0.25311 -0.01875 34 16 H 1S -0.00321 0.07173 -0.07822 -0.40781 0.02325 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S -0.29835 0.01277 0.01761 0.06278 2 1PX -0.06752 -0.00986 0.03875 0.19779 3 1PY -0.24335 -0.02360 0.01537 0.05250 4 1PZ 0.12825 0.01371 -0.02901 -0.26124 5 2 C 1S 0.09231 -0.00006 0.10191 0.31150 6 1PX 0.12629 -0.00516 -0.04618 -0.02323 7 1PY 0.14321 0.02427 -0.01168 -0.08963 8 1PZ -0.22862 -0.00986 0.05721 0.17355 9 3 C 1S 0.09252 0.00234 0.10152 -0.31183 10 1PX 0.12700 0.00412 -0.04630 0.02383 11 1PY -0.14326 0.02445 0.01095 -0.08963 12 1PZ -0.22876 0.01098 0.05677 -0.17366 13 4 C 1S -0.29802 -0.01250 0.01767 -0.06274 14 1PX -0.06863 0.01077 0.03834 -0.19815 15 1PY 0.24353 -0.02378 -0.01466 0.05164 16 1PZ 0.12817 -0.01430 -0.02835 0.26127 17 5 H 1S 0.39642 0.01045 -0.05177 -0.28372 18 6 H 1S -0.19887 -0.02508 -0.06145 -0.10411 19 7 H 1S -0.19950 0.02360 -0.06178 0.10427 20 8 H 1S 0.39634 -0.01143 -0.05106 0.28375 21 9 H 1S 0.17187 0.01463 -0.12880 -0.38421 22 10 H 1S 0.17211 -0.01733 -0.12807 0.38458 23 11 C 1S -0.04525 0.10388 -0.36035 0.06498 24 1PX 0.00371 0.16460 0.04992 0.01039 25 1PY 0.03332 0.00864 0.27304 -0.01633 26 1PZ 0.00751 -0.45072 0.05222 0.00106 27 12 H 1S 0.04097 0.27456 0.32870 -0.05613 28 13 H 1S 0.04582 -0.42253 0.37867 -0.05692 29 14 C 1S -0.04508 -0.11127 -0.35799 -0.06460 30 1PX 0.00386 -0.16341 0.05454 -0.01037 31 1PY -0.03323 0.00193 -0.27276 -0.01608 32 1PZ 0.00743 0.45156 0.04276 -0.00113 33 15 H 1S 0.04562 0.43006 0.36974 0.05653 34 16 H 1S 0.04086 -0.26757 0.33405 0.05576 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10057 2 1PX 0.05272 1.00947 3 1PY 0.02911 0.02698 0.99321 4 1PZ -0.03460 -0.00515 -0.02304 1.05073 5 2 C 1S 0.29851 -0.36466 0.23802 0.25170 1.12398 6 1PX 0.33459 0.19495 0.30727 0.62790 -0.03125 7 1PY -0.25538 0.34475 -0.06509 -0.12633 0.03042 8 1PZ -0.27033 0.51698 -0.17959 0.07685 0.03544 9 3 C 1S -0.00277 -0.00711 0.00747 -0.01580 -0.03375 10 1PX -0.00238 0.00219 0.02562 -0.02080 0.04146 11 1PY -0.01312 -0.01880 0.01554 -0.00119 -0.02937 12 1PZ -0.00891 -0.01477 -0.00072 -0.01490 0.01853 13 4 C 1S 0.28490 0.01768 -0.48752 0.03093 -0.00276 14 1PX 0.01548 0.36973 -0.01124 0.24235 -0.00707 15 1PY 0.48761 0.01592 -0.64803 0.01717 -0.00750 16 1PZ 0.03085 0.24247 -0.01587 0.31147 -0.01581 17 5 H 1S 0.56720 0.42462 0.38097 -0.56418 -0.01270 18 6 H 1S -0.01343 0.01606 -0.00248 -0.00265 0.55287 19 7 H 1S 0.04892 0.00325 -0.06704 0.00973 0.01342 20 8 H 1S -0.01954 -0.00770 0.01993 -0.01000 0.03982 21 9 H 1S 0.00167 0.02995 -0.00600 0.00069 0.55216 22 10 H 1S -0.01653 -0.03885 0.01699 -0.03439 0.00452 23 11 C 1S -0.00625 0.03930 0.00588 0.02947 -0.00427 24 1PX -0.01329 0.21627 0.02374 0.17267 -0.03246 25 1PY 0.00009 -0.02885 -0.00580 -0.02426 0.00085 26 1PZ -0.00547 0.08631 0.01130 0.06744 -0.01398 27 12 H 1S 0.00204 -0.00863 -0.00214 -0.00718 0.00897 28 13 H 1S 0.00161 -0.00248 0.00098 -0.00104 0.00881 29 14 C 1S -0.00181 0.02102 0.00434 0.02368 0.01375 30 1PX -0.00222 -0.00771 0.00045 -0.01326 0.13455 31 1PY -0.00069 0.02387 0.00604 0.02093 0.01972 32 1PZ 0.00571 0.00270 0.00785 0.00323 0.04805 33 15 H 1S 0.00072 0.02827 0.00436 0.02082 0.00667 34 16 H 1S 0.00802 0.03158 0.00803 0.03353 -0.00045 6 7 8 9 10 6 1PX 0.98512 7 1PY 0.00269 1.08813 8 1PZ -0.02428 -0.04798 1.07116 9 3 C 1S 0.04129 0.02954 0.01848 1.12397 10 1PX -0.22927 -0.07280 -0.12800 -0.03112 0.98526 11 1PY 0.07165 0.02695 0.04427 -0.03056 -0.00317 12 1PZ -0.12795 -0.04489 -0.11513 0.03544 -0.02448 13 4 C 1S -0.00245 0.01311 -0.00891 0.29855 0.33348 14 1PX 0.00223 0.01872 -0.01477 -0.36355 0.19775 15 1PY -0.02569 0.01551 0.00066 -0.23966 -0.30597 16 1PZ -0.02077 0.00109 -0.01487 0.25179 0.62745 17 5 H 1S -0.01421 0.00699 0.02011 0.03982 0.05906 18 6 H 1S -0.07452 0.80657 -0.10565 0.01343 -0.01325 19 7 H 1S -0.01319 -0.00998 -0.00218 0.55288 -0.07101 20 8 H 1S 0.05916 -0.02656 -0.02002 -0.01270 -0.01419 21 9 H 1S -0.24603 -0.30700 0.70777 0.00452 -0.00090 22 10 H 1S -0.00081 -0.01641 0.00243 0.55217 -0.24778 23 11 C 1S -0.00869 0.00406 -0.01254 0.01368 -0.10896 24 1PX 0.00858 0.00736 -0.01823 0.13446 -0.40013 25 1PY 0.02249 0.01025 0.01451 -0.01912 0.08492 26 1PZ 0.00301 0.00282 -0.00981 0.04800 -0.17389 27 12 H 1S -0.03437 -0.01425 -0.02080 -0.00043 -0.02492 28 13 H 1S -0.03334 -0.01347 -0.01839 0.00667 -0.01389 29 14 C 1S -0.10896 -0.04852 -0.06672 -0.00428 -0.00868 30 1PX -0.39930 -0.14991 -0.22183 -0.03244 0.00876 31 1PY -0.08661 -0.01783 -0.05036 -0.00098 -0.02249 32 1PZ -0.17365 -0.05832 -0.09422 -0.01398 0.00307 33 15 H 1S -0.01391 -0.00275 -0.01082 0.00882 -0.03346 34 16 H 1S -0.02488 -0.00045 -0.01252 0.00896 -0.03440 11 12 13 14 15 11 1PY 1.08813 12 1PZ 0.04787 1.07117 13 4 C 1S 0.25683 -0.27032 1.10056 14 1PX -0.34349 0.51635 0.05285 1.00965 15 1PY -0.06795 0.18189 -0.02887 -0.02689 0.99296 16 1PZ 0.12910 0.07711 -0.03461 -0.00532 0.02304 17 5 H 1S 0.02680 -0.01999 -0.01954 -0.00762 -0.01996 18 6 H 1S 0.00993 -0.00218 0.04892 0.00292 0.06705 19 7 H 1S -0.80689 -0.10553 -0.01343 0.01602 0.00256 20 8 H 1S -0.00705 0.02010 0.56720 0.42645 -0.37916 21 9 H 1S 0.01640 0.00241 -0.01652 -0.03877 -0.01717 22 10 H 1S 0.30610 0.70754 0.00167 0.02990 0.00614 23 11 C 1S 0.04796 -0.06668 -0.00181 0.02101 -0.00424 24 1PX 0.14816 -0.22218 -0.00221 -0.00765 -0.00052 25 1PY -0.01682 0.04945 0.00067 -0.02390 0.00593 26 1PZ 0.05758 -0.09435 0.00572 0.00273 -0.00784 27 12 H 1S 0.00034 -0.01255 0.00800 0.03163 -0.00787 28 13 H 1S 0.00269 -0.01079 0.00072 0.02820 -0.00422 29 14 C 1S -0.00410 -0.01256 -0.00624 0.03933 -0.00570 30 1PX -0.00740 -0.01813 -0.01330 0.21602 -0.02267 31 1PY 0.01010 -0.01459 -0.00015 0.02976 -0.00575 32 1PZ -0.00282 -0.00978 -0.00548 0.08624 -0.01088 33 15 H 1S 0.01335 -0.01844 0.00161 -0.00247 -0.00099 34 16 H 1S 0.01409 -0.02080 0.00203 -0.00866 0.00210 16 17 18 19 20 16 1PZ 1.05065 17 5 H 1S -0.01001 0.86249 18 6 H 1S 0.00969 -0.01991 0.86534 19 7 H 1S -0.00267 -0.01274 0.00219 0.86533 20 8 H 1S -0.56403 -0.01510 -0.01274 -0.01991 0.86250 21 9 H 1S -0.03439 0.07758 -0.00635 0.00059 0.00759 22 10 H 1S 0.00067 0.00759 0.00060 -0.00634 0.07759 23 11 C 1S 0.02367 0.00346 0.00903 -0.00498 0.00420 24 1PX -0.01317 0.00329 -0.00549 -0.00257 0.02529 25 1PY -0.02099 -0.00006 0.01366 -0.00106 -0.00137 26 1PZ 0.00325 0.00160 -0.00215 -0.00026 0.00860 27 12 H 1S 0.03352 0.00247 -0.00197 0.00682 0.00015 28 13 H 1S 0.02075 0.00308 -0.00232 0.00619 0.00670 29 14 C 1S 0.02948 0.00421 -0.00498 0.00903 0.00346 30 1PX 0.17242 0.02530 -0.00256 -0.00538 0.00329 31 1PY 0.02497 0.00147 0.00106 -0.01367 0.00007 32 1PZ 0.06737 0.00860 -0.00024 -0.00214 0.00160 33 15 H 1S -0.00103 0.00669 0.00619 -0.00233 0.00308 34 16 H 1S -0.00719 0.00014 0.00680 -0.00197 0.00247 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S 0.04884 0.85078 23 11 C 1S -0.00851 0.00532 1.11902 24 1PX -0.05388 0.02228 -0.01101 1.02282 25 1PY 0.00723 0.00140 -0.05840 0.00966 1.02279 26 1PZ -0.01926 0.01239 -0.00611 -0.03905 0.00804 27 12 H 1S 0.00584 0.00612 0.55475 -0.38288 -0.39972 28 13 H 1S 0.00253 0.00104 0.55446 0.14540 -0.39593 29 14 C 1S 0.00532 -0.00851 0.30557 0.07292 0.49446 30 1PX 0.02225 -0.05379 0.07498 0.66172 -0.04897 31 1PY -0.00130 -0.00745 -0.49419 0.05458 -0.64641 32 1PZ 0.01235 -0.01922 0.03004 0.22477 -0.01993 33 15 H 1S 0.00105 0.00253 -0.00745 -0.01683 -0.01206 34 16 H 1S 0.00609 0.00585 -0.00970 -0.01900 -0.01504 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.59502 0.86255 28 13 H 1S -0.69523 -0.01059 0.85614 29 14 C 1S 0.03050 -0.00972 -0.00744 1.11900 30 1PX 0.22471 -0.01902 -0.01684 -0.01124 1.02288 31 1PY 0.02024 0.01498 0.01200 0.05836 -0.00965 32 1PZ 0.19352 -0.01894 0.00267 -0.00604 -0.03897 33 15 H 1S 0.00263 0.07691 -0.02616 0.55444 0.14335 34 16 H 1S -0.01898 -0.02605 0.07692 0.55472 -0.38472 31 32 33 34 31 1PY 1.02272 32 1PZ -0.00827 1.11573 33 15 H 1S 0.39710 -0.69499 0.85613 34 16 H 1S 0.39749 0.59536 -0.01060 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10057 2 1PX 0.00000 1.00947 3 1PY 0.00000 0.00000 0.99321 4 1PZ 0.00000 0.00000 0.00000 1.05073 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12398 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98512 7 1PY 0.00000 1.08813 8 1PZ 0.00000 0.00000 1.07116 9 3 C 1S 0.00000 0.00000 0.00000 1.12397 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98526 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.08813 12 1PZ 0.00000 1.07117 13 4 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00965 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99296 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05065 17 5 H 1S 0.00000 0.86249 18 6 H 1S 0.00000 0.00000 0.86534 19 7 H 1S 0.00000 0.00000 0.00000 0.86533 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S 0.00000 0.85078 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02282 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02279 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02288 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02272 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.10057 2 1PX 1.00947 3 1PY 0.99321 4 1PZ 1.05073 5 2 C 1S 1.12398 6 1PX 0.98512 7 1PY 1.08813 8 1PZ 1.07116 9 3 C 1S 1.12397 10 1PX 0.98526 11 1PY 1.08813 12 1PZ 1.07117 13 4 C 1S 1.10056 14 1PX 1.00965 15 1PY 0.99296 16 1PZ 1.05065 17 5 H 1S 0.86249 18 6 H 1S 0.86534 19 7 H 1S 0.86533 20 8 H 1S 0.86250 21 9 H 1S 0.85080 22 10 H 1S 0.85078 23 11 C 1S 1.11902 24 1PX 1.02282 25 1PY 1.02279 26 1PZ 1.11571 27 12 H 1S 0.86255 28 13 H 1S 0.85614 29 14 C 1S 1.11900 30 1PX 1.02288 31 1PY 1.02272 32 1PZ 1.11573 33 15 H 1S 0.85613 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153980 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268378 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268532 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153816 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862492 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865345 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865330 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862501 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850799 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850782 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280334 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856141 0.000000 0.000000 0.000000 14 C 0.000000 4.280337 0.000000 0.000000 15 H 0.000000 0.000000 0.856135 0.000000 16 H 0.000000 0.000000 0.000000 0.862551 Mulliken charges: 1 1 C -0.153980 2 C -0.268378 3 C -0.268532 4 C -0.153816 5 H 0.137508 6 H 0.134655 7 H 0.134670 8 H 0.137499 9 H 0.149201 10 H 0.149218 11 C -0.280334 12 H 0.137454 13 H 0.143859 14 C -0.280337 15 H 0.143865 16 H 0.137449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016472 2 C 0.015478 3 C 0.015355 4 C -0.016317 11 C 0.000979 14 C 0.000977 APT charges: 1 1 C -0.194595 2 C -0.219600 3 C -0.219949 4 C -0.194125 5 H 0.154296 6 H 0.154942 7 H 0.154937 8 H 0.154259 9 H 0.122214 10 H 0.122243 11 C -0.303712 12 H 0.150705 13 H 0.135692 14 C -0.303818 15 H 0.135733 16 H 0.150703 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040299 2 C 0.057556 3 C 0.057231 4 C -0.039865 11 C -0.017315 14 C -0.017383 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0008 Z= 0.1477 Tot= 0.5518 N-N= 1.440469018070D+02 E-N=-2.461437361223D+02 KE=-2.102705232288D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057663 -1.075208 2 O -0.952669 -0.971431 3 O -0.926214 -0.941258 4 O -0.805966 -0.818326 5 O -0.751849 -0.777571 6 O -0.656492 -0.680200 7 O -0.619265 -0.613091 8 O -0.588264 -0.586494 9 O -0.530480 -0.499584 10 O -0.512343 -0.489804 11 O -0.501747 -0.505150 12 O -0.462275 -0.453808 13 O -0.461053 -0.480595 14 O -0.440232 -0.447719 15 O -0.429252 -0.457702 16 O -0.327550 -0.360855 17 O -0.325334 -0.354731 18 V 0.017316 -0.260070 19 V 0.030664 -0.254562 20 V 0.098258 -0.218326 21 V 0.184945 -0.168039 22 V 0.193654 -0.188133 23 V 0.209693 -0.151709 24 V 0.210099 -0.237058 25 V 0.216290 -0.211603 26 V 0.218224 -0.178898 27 V 0.224917 -0.243697 28 V 0.229010 -0.244548 29 V 0.234951 -0.245864 30 V 0.238251 -0.189013 31 V 0.239726 -0.207085 32 V 0.244455 -0.201746 33 V 0.244614 -0.228602 34 V 0.249276 -0.209644 Total kinetic energy from orbitals=-2.102705232288D+01 Exact polarizability: 62.761 -0.012 67.156 -6.717 -0.017 33.557 Approx polarizability: 52.478 -0.016 60.150 -7.645 -0.017 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.5610 -3.1660 -1.2434 -0.1325 -0.0060 2.3131 Low frequencies --- 4.9588 145.0957 200.5399 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5142945 4.9014597 3.6315808 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 -- -948.5610 145.0956 200.5399 Red. masses -- 6.8313 2.0455 4.7250 Frc consts -- 3.6215 0.0254 0.1120 IR Inten -- 15.7343 0.5780 2.1964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 0.04 -0.01 0.02 0.05 0.12 0.08 0.06 2 6 0.33 0.09 0.09 -0.07 -0.05 0.05 0.24 0.15 0.10 3 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 -0.24 0.14 -0.10 4 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 -0.12 0.08 -0.06 5 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 0.04 0.12 6 1 0.10 0.06 0.07 -0.06 -0.04 0.14 0.26 0.14 0.10 7 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 -0.26 0.14 -0.10 8 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 0.04 -0.12 9 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 0.03 0.10 0.01 10 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 -0.03 0.10 -0.01 11 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 0.02 -0.21 0.09 12 1 0.19 -0.05 0.08 -0.02 0.28 0.37 -0.09 -0.09 0.12 13 1 0.19 -0.05 0.08 -0.20 -0.21 0.29 -0.17 -0.30 0.09 14 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 -0.01 -0.21 -0.09 15 1 0.19 0.05 0.08 0.20 -0.21 -0.30 0.17 -0.30 -0.09 16 1 0.19 0.05 0.08 0.02 0.28 -0.37 0.09 -0.09 -0.12 4 5 6 A A A Frequencies -- 272.3331 355.0723 406.8767 Red. masses -- 2.6565 2.7483 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6349 1.2541 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 -0.03 0.12 2 6 -0.03 0.07 -0.16 0.02 0.22 -0.01 -0.05 -0.01 -0.06 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 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 0.39 0.01 0.36 6 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 7 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 8 1 0.33 0.04 0.21 -0.19 0.10 -0.10 -0.39 0.01 -0.36 9 1 -0.13 0.22 -0.14 0.02 0.47 0.07 -0.29 0.02 -0.13 10 1 -0.12 -0.22 -0.14 0.02 -0.47 0.07 0.28 0.02 0.13 11 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 0.03 0.02 12 1 -0.03 0.01 0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 13 1 -0.20 0.00 0.06 0.09 0.01 -0.01 0.18 0.06 0.01 14 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 15 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 16 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 7 8 9 A A A Frequencies -- 467.5030 592.4203 662.0005 Red. masses -- 3.6315 2.3565 1.0869 Frc consts -- 0.4676 0.4873 0.2806 IR Inten -- 3.5597 3.2312 5.9897 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 0.02 2 6 -0.09 0.02 -0.08 -0.03 0.09 0.07 -0.01 -0.01 0.01 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 1 0.25 0.07 0.22 -0.22 -0.05 0.08 -0.03 0.00 -0.01 6 1 -0.09 0.02 -0.17 0.14 0.08 -0.30 -0.02 -0.01 0.02 7 1 0.09 0.02 0.17 -0.14 0.08 0.30 -0.02 0.01 0.02 8 1 -0.25 0.07 -0.22 0.22 -0.04 -0.08 -0.03 0.00 -0.01 9 1 -0.01 0.13 0.00 -0.10 0.48 0.17 0.02 -0.02 0.02 10 1 0.01 0.13 0.00 0.10 0.48 -0.17 0.02 0.02 0.02 11 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 12 1 -0.29 -0.06 -0.14 0.00 0.00 0.01 0.41 0.08 0.29 13 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 -0.47 -0.08 -0.08 14 6 0.27 -0.07 0.11 0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.29 -0.05 0.11 0.04 -0.01 0.00 -0.47 0.07 -0.08 16 1 0.30 -0.06 0.14 0.00 0.00 -0.01 0.41 -0.07 0.29 10 11 12 A A A Frequencies -- 712.9473 796.7950 863.1598 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7827 0.0024 9.0555 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.03 0.07 0.02 0.03 0.01 0.00 0.00 2 6 0.01 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 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 1 -0.28 -0.03 -0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 6 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 7 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 8 1 -0.28 0.02 -0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 9 1 0.29 0.16 0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 10 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 11 6 -0.03 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 -0.03 12 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 -0.22 0.42 0.16 13 1 0.01 0.02 -0.02 0.03 -0.02 0.03 0.05 -0.42 0.26 14 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 15 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 16 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 -0.21 -0.42 0.16 13 14 15 A A A Frequencies -- 898.0075 924.2186 927.0534 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8771 26.7940 0.8784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 2 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 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 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 -0.02 -0.03 6 1 0.32 0.02 -0.06 0.45 0.03 0.03 0.01 0.00 -0.02 7 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 8 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 -0.02 0.03 9 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.05 0.01 -0.02 10 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 12 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 13 1 -0.24 -0.01 -0.07 -0.09 0.02 -0.03 -0.46 0.02 -0.13 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 15 1 -0.24 0.01 -0.07 -0.10 -0.02 -0.03 0.46 0.02 0.13 16 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 -0.45 -0.03 -0.25 16 17 18 A A A Frequencies -- 954.6900 973.5436 1035.6140 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4544 2.0755 0.7627 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 -0.01 0.02 -0.02 2 6 -0.01 0.10 -0.03 0.02 0.02 0.02 0.03 -0.03 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 1 -0.10 -0.11 -0.17 0.48 0.04 0.42 -0.03 0.07 0.00 6 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 -0.19 -0.08 -0.27 7 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 0.19 -0.07 0.27 8 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 0.03 0.07 0.00 9 1 0.31 -0.23 -0.01 0.20 0.00 0.07 -0.39 -0.02 -0.12 10 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 0.39 -0.02 0.12 11 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 0.05 -0.16 13 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 -0.10 14 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.20 -0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 0.10 16 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 0.05 0.16 19 20 21 A A A Frequencies -- 1047.8399 1092.2854 1092.6949 Red. masses -- 1.4826 1.2174 1.3266 Frc consts -- 0.9591 0.8558 0.9332 IR Inten -- 10.1520 107.3884 6.1195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.07 0.00 0.02 -0.02 0.01 0.01 0.01 2 6 -0.01 0.10 -0.04 0.05 0.01 0.04 -0.07 -0.04 -0.05 3 6 0.01 0.10 0.04 0.07 -0.02 0.05 0.05 -0.03 0.03 4 6 0.01 -0.06 -0.07 0.00 -0.01 -0.03 -0.01 0.02 0.00 5 1 -0.04 -0.20 -0.06 0.00 0.07 0.01 0.00 0.06 0.03 6 1 -0.39 0.05 0.28 -0.19 -0.03 -0.13 0.37 0.04 0.12 7 1 0.39 0.05 -0.28 -0.31 0.04 -0.16 -0.26 0.02 -0.06 8 1 0.04 -0.20 0.06 0.00 -0.04 0.00 0.00 0.09 -0.04 9 1 0.15 -0.31 -0.10 -0.26 -0.03 -0.08 0.38 0.14 0.17 10 1 -0.15 -0.31 0.10 -0.38 0.07 -0.14 -0.25 0.12 -0.12 11 6 0.03 0.00 0.01 0.06 -0.01 0.02 0.08 -0.01 0.02 12 1 -0.13 0.01 -0.08 -0.35 0.09 -0.18 -0.20 0.07 -0.10 13 1 -0.20 0.04 -0.05 -0.42 0.08 -0.12 -0.26 -0.01 -0.05 14 6 -0.03 0.00 -0.01 0.03 0.01 0.02 -0.09 -0.01 -0.02 15 1 0.20 0.04 0.05 -0.29 -0.08 -0.09 0.41 0.03 0.09 16 1 0.13 0.02 0.08 -0.25 -0.06 -0.13 0.32 0.10 0.16 22 23 24 A A A Frequencies -- 1132.4239 1176.4500 1247.8480 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0597 IR Inten -- 0.3242 3.2343 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 2 6 -0.01 0.00 0.00 -0.04 0.04 0.02 0.05 0.00 -0.05 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 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 6 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 7 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 8 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 9 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 10 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 13 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 16 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 25 26 27 A A A Frequencies -- 1298.0766 1306.1312 1324.1632 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1909 0.3229 23.8758 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 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 1 0.19 -0.29 -0.16 0.00 0.01 0.01 0.00 0.01 0.00 6 1 -0.16 0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 7 1 -0.16 -0.02 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 8 1 0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 0.01 0.00 9 1 -0.19 0.42 0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 10 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.07 0.00 12 1 0.03 0.00 0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 13 1 0.02 0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 16 1 0.03 0.00 0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 28 29 30 A A A Frequencies -- 1328.2320 1388.7029 1443.9652 Red. masses -- 1.1035 2.1698 3.9007 Frc consts -- 1.1470 2.4655 4.7919 IR Inten -- 9.6774 15.5378 1.3766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.03 0.07 0.12 -0.07 -0.05 0.21 0.04 2 6 -0.03 0.02 0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 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 -0.06 -0.05 -0.21 0.04 5 1 0.06 -0.17 -0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 6 1 0.26 0.01 -0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 7 1 -0.26 0.00 0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 8 1 -0.05 -0.17 0.05 0.15 0.18 -0.18 0.09 0.03 0.01 9 1 0.15 -0.44 -0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 10 1 -0.15 -0.44 0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 11 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 12 1 0.00 0.00 0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 13 1 0.00 0.02 -0.01 0.08 0.03 -0.02 -0.30 -0.06 0.12 14 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.25 0.03 15 1 0.00 0.02 0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 16 1 0.00 0.00 -0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 31 32 33 A A A Frequencies -- 1605.8658 1609.6783 2704.6837 Red. masses -- 8.9509 7.0480 1.0872 Frc consts -- 13.5999 10.7595 4.6859 IR Inten -- 1.6015 0.1675 0.7441 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.35 -0.13 -0.25 0.20 0.23 0.00 0.00 0.00 2 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 3 6 -0.12 -0.14 0.12 -0.20 -0.19 0.20 0.00 -0.01 -0.01 4 6 0.14 0.34 -0.12 0.25 0.21 -0.24 0.00 0.00 0.00 5 1 -0.01 -0.02 -0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 6 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 -0.01 0.09 0.00 7 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 8 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 9 1 -0.12 -0.14 0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 10 1 -0.11 0.13 0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 11 6 -0.01 0.39 0.00 -0.01 0.02 -0.01 -0.02 0.00 0.05 12 1 0.11 0.00 -0.18 0.06 -0.03 0.02 0.24 0.27 -0.33 13 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 14 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 0.02 0.00 -0.05 15 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 -0.26 0.39 16 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 34 35 36 A A A Frequencies -- 2708.7079 2711.7493 2735.8089 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4369 10.0222 86.9649 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 2 6 -0.01 -0.04 0.04 0.01 0.04 -0.04 0.00 0.00 0.00 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 1 -0.09 -0.08 0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 6 1 -0.05 0.36 -0.01 0.05 -0.36 0.01 0.01 -0.06 0.00 7 1 -0.05 -0.35 -0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 8 1 -0.09 0.08 0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 9 1 0.18 0.17 -0.53 -0.16 -0.16 0.48 -0.01 -0.01 0.03 10 1 0.18 -0.16 -0.52 0.17 -0.16 -0.49 -0.01 0.01 0.03 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 12 1 -0.03 -0.04 0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 13 1 0.00 0.02 0.02 0.02 -0.07 -0.10 -0.06 0.27 0.39 14 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 15 1 0.00 -0.01 0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 16 1 -0.03 0.03 0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 37 38 39 A A A Frequencies -- 2752.0801 2758.4321 2762.5916 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.8985 90.7337 28.1573 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 2 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 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 1 -0.37 -0.32 0.47 -0.16 -0.14 0.20 -0.02 -0.02 0.03 6 1 0.02 -0.16 0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 7 1 -0.02 -0.16 -0.01 0.03 0.28 0.03 0.06 0.50 0.05 8 1 0.37 -0.32 -0.47 -0.16 0.14 0.20 0.01 -0.01 -0.02 9 1 -0.04 -0.03 0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 10 1 0.04 -0.03 -0.11 0.02 -0.03 -0.07 0.10 -0.13 -0.32 11 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 12 1 -0.01 -0.01 0.02 -0.19 -0.20 0.28 -0.11 -0.12 0.16 13 1 0.01 -0.02 -0.04 0.07 -0.21 -0.35 0.04 -0.13 -0.21 14 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 15 1 -0.01 -0.02 0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 16 1 0.01 -0.01 -0.02 -0.19 0.20 0.28 0.11 -0.12 -0.16 40 41 42 A A A Frequencies -- 2763.7516 2771.6703 2774.1341 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0902 24.7902 140.9378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 0.01 -0.01 -0.01 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 1 0.33 0.29 -0.42 0.04 0.03 -0.04 -0.04 -0.03 0.05 6 1 0.01 -0.09 0.01 -0.06 0.51 -0.05 -0.03 0.25 -0.03 7 1 0.01 0.10 0.02 -0.06 -0.51 -0.05 0.03 0.26 0.03 8 1 0.34 -0.29 -0.42 0.04 -0.03 -0.05 0.04 -0.03 -0.05 9 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 -0.06 -0.07 0.18 10 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 0.06 -0.07 -0.19 11 6 0.00 0.01 0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 12 1 -0.07 -0.08 0.11 -0.12 -0.12 0.18 0.21 0.22 -0.31 13 1 0.03 -0.10 -0.17 0.04 -0.11 -0.20 -0.07 0.22 0.37 14 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.04 0.00 15 1 0.03 0.10 -0.16 0.04 0.12 -0.20 0.07 0.22 -0.37 16 1 -0.07 0.07 0.11 -0.13 0.13 0.18 -0.21 0.22 0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24144 466.81352 734.95210 X 0.99964 -0.00092 -0.02686 Y 0.00092 1.00000 -0.00006 Z 0.02686 0.00004 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39922 3.86609 2.45559 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.9 (Joules/Mol) 81.09366 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.76 288.53 391.83 510.87 585.40 (Kelvin) 672.63 852.36 952.47 1025.77 1146.41 1241.89 1292.03 1329.74 1333.82 1373.58 1400.71 1490.02 1507.61 1571.55 1572.14 1629.30 1692.65 1795.37 1867.64 1879.23 1905.17 1911.03 1998.03 2077.54 2310.48 2315.97 3891.43 3897.22 3901.60 3936.21 3959.62 3968.76 3974.75 3976.42 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.933 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129007D-45 -45.889385 -105.664215 Total V=0 0.356949D+14 13.552606 31.206029 Vib (Bot) 0.328662D-58 -58.483250 -134.662660 Vib (Bot) 1 0.139943D+01 0.145952 0.336067 Vib (Bot) 2 0.994087D+00 -0.002576 -0.005931 Vib (Bot) 3 0.708804D+00 -0.149474 -0.344176 Vib (Bot) 4 0.517892D+00 -0.285760 -0.657988 Vib (Bot) 5 0.435844D+00 -0.360669 -0.830471 Vib (Bot) 6 0.361556D+00 -0.441824 -1.017338 Vib (Bot) 7 0.254013D+00 -0.595144 -1.370369 Vib (V=0) 0.909372D+01 0.958741 2.207584 Vib (V=0) 1 0.198607D+01 0.297995 0.686159 Vib (V=0) 2 0.161275D+01 0.207567 0.477940 Vib (V=0) 3 0.136741D+01 0.135899 0.312920 Vib (V=0) 4 0.121987D+01 0.086313 0.198744 Vib (V=0) 5 0.116329D+01 0.065690 0.151256 Vib (V=0) 6 0.111703D+01 0.048064 0.110671 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134297D+06 5.128067 11.807812 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028767 -0.000036926 0.000018958 2 6 -0.000040480 0.000010769 -0.000010591 3 6 -0.000006671 -0.000006130 -0.000005021 4 6 0.000016783 0.000019574 0.000002879 5 1 -0.000003849 -0.000002133 0.000003825 6 1 0.000000228 0.000002535 -0.000000634 7 1 -0.000001425 -0.000000161 -0.000003782 8 1 -0.000002101 0.000001230 0.000002017 9 1 -0.000004857 -0.000000969 0.000001986 10 1 -0.000014908 0.000002325 0.000013361 11 6 -0.000000815 -0.000028123 -0.000002502 12 1 0.000011428 -0.000002759 -0.000002859 13 1 0.000004076 0.000003600 -0.000001294 14 6 0.000008464 0.000037313 -0.000013156 15 1 0.000006123 0.000000891 0.000000030 16 1 -0.000000763 -0.000001037 -0.000003216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040480 RMS 0.000013199 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040316 RMS 0.000006033 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 --- -0.09127 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01522 0.01627 0.01868 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02867 0.03190 Eigenvalues --- 0.03912 0.04279 0.04494 0.04598 0.05591 Eigenvalues --- 0.06032 0.06100 0.06876 0.08287 0.09888 Eigenvalues --- 0.10821 0.10937 0.12412 0.21575 0.22377 Eigenvalues --- 0.24867 0.26004 0.26487 0.26987 0.27083 Eigenvalues --- 0.27194 0.27698 0.27824 0.39937 0.54361 Eigenvalues --- 0.55800 0.63930 Eigenvectors required to have negative eigenvalues: R6 R10 D2 D5 D19 1 -0.56922 -0.51731 0.21229 0.19269 -0.17145 A17 R2 R17 D20 R1 1 -0.16754 -0.15589 0.15365 -0.15357 0.13790 Angle between quadratic step and forces= 72.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029705 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60746 -0.00004 0.00000 -0.00008 -0.00008 2.60738 R2 2.66659 0.00002 0.00000 0.00001 0.00001 2.66661 R3 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R4 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R5 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R6 3.99569 0.00002 0.00000 0.00057 0.00057 3.99626 R7 2.60734 -0.00001 0.00000 0.00004 0.00004 2.60738 R8 2.04451 0.00000 0.00000 0.00002 0.00002 2.04454 R9 2.05138 0.00000 0.00000 0.00003 0.00003 2.05141 R10 3.99688 0.00000 0.00000 -0.00062 -0.00062 3.99626 R11 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R12 4.40793 0.00001 0.00000 0.00046 0.00046 4.40838 R13 4.40797 0.00001 0.00000 0.00042 0.00042 4.40839 R14 4.29906 0.00001 0.00000 0.00081 0.00081 4.29987 R15 2.04616 0.00000 0.00000 0.00003 0.00003 2.04619 R16 2.04717 0.00000 0.00000 0.00003 0.00003 2.04720 R17 2.61117 -0.00003 0.00000 -0.00002 -0.00002 2.61114 R18 2.04722 0.00000 0.00000 -0.00002 -0.00002 2.04720 R19 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 A1 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A2 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A3 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A4 2.11109 0.00000 0.00000 0.00004 0.00004 2.11113 A5 2.12516 0.00000 0.00000 0.00005 0.00005 2.12521 A6 1.74425 0.00000 0.00000 -0.00024 -0.00024 1.74401 A7 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A8 1.78128 0.00000 0.00000 0.00007 0.00007 1.78134 A9 2.11121 0.00000 0.00000 -0.00009 -0.00009 2.11113 A10 2.12529 0.00000 0.00000 -0.00008 -0.00008 2.12521 A11 1.74390 0.00000 0.00000 0.00011 0.00011 1.74401 A12 1.97862 0.00000 0.00000 -0.00001 -0.00001 1.97862 A13 1.78150 0.00000 0.00000 -0.00015 -0.00015 1.78134 A14 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A15 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A16 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A17 1.42024 0.00000 0.00000 -0.00030 -0.00030 1.41994 A18 1.56363 0.00000 0.00000 0.00038 0.00038 1.56401 A19 1.57203 0.00000 0.00000 0.00005 0.00005 1.57209 A20 1.91785 0.00000 0.00000 0.00005 0.00005 1.91790 A21 2.04299 0.00000 0.00000 -0.00003 -0.00003 2.04296 A22 1.72090 0.00000 0.00000 0.00023 0.00023 1.72113 A23 1.99332 0.00000 0.00000 -0.00008 -0.00008 1.99325 A24 2.11024 0.00000 0.00000 -0.00011 -0.00011 2.11013 A25 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A26 1.91793 0.00000 0.00000 -0.00004 -0.00004 1.91790 A27 1.57199 0.00000 0.00000 0.00010 0.00010 1.57209 A28 1.56423 0.00000 0.00000 -0.00023 -0.00023 1.56401 A29 1.72133 0.00000 0.00000 -0.00020 -0.00020 1.72113 A30 2.04288 0.00000 0.00000 0.00008 0.00008 2.04296 A31 1.28237 0.00000 0.00000 -0.00001 -0.00001 1.28235 A32 2.10570 0.00000 0.00000 0.00004 0.00004 2.10574 A33 2.11007 0.00000 0.00000 0.00006 0.00006 2.11013 A34 1.99328 0.00000 0.00000 -0.00004 -0.00004 1.99325 D1 -2.97179 0.00000 0.00000 0.00020 0.00020 -2.97159 D2 0.58430 0.00000 0.00000 -0.00005 -0.00005 0.58425 D3 -1.04081 0.00000 0.00000 0.00012 0.00012 -1.04069 D4 -0.01248 0.00000 0.00000 0.00029 0.00029 -0.01219 D5 -2.73957 0.00000 0.00000 0.00004 0.00004 -2.73953 D6 1.91850 0.00000 0.00000 0.00021 0.00021 1.91871 D7 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D8 2.96274 0.00000 0.00000 -0.00012 -0.00012 2.96261 D9 -2.96236 0.00000 0.00000 -0.00025 -0.00025 -2.96261 D10 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D11 0.90833 0.00000 0.00000 0.00049 0.00049 0.90882 D12 -1.23591 0.00000 0.00000 0.00042 0.00042 -1.23549 D13 3.05399 0.00000 0.00000 0.00045 0.00045 3.05444 D14 3.08739 0.00000 0.00000 0.00047 0.00047 3.08785 D15 0.94315 0.00000 0.00000 0.00039 0.00039 0.94354 D16 -1.05013 0.00000 0.00000 0.00043 0.00043 -1.04971 D17 2.97152 0.00000 0.00000 0.00007 0.00007 2.97159 D18 0.01216 0.00000 0.00000 0.00003 0.00003 0.01219 D19 -0.58381 0.00000 0.00000 -0.00044 -0.00044 -0.58425 D20 2.74002 0.00000 0.00000 -0.00049 -0.00049 2.73953 D21 1.04047 0.00000 0.00000 0.00022 0.00022 1.04069 D22 -1.91889 0.00000 0.00000 0.00018 0.00018 -1.91871 D23 2.14187 0.00000 0.00000 0.00027 0.00027 2.14214 D24 -1.38471 0.00000 0.00000 -0.00022 -0.00022 -1.38493 D25 -3.05481 0.00000 0.00000 0.00037 0.00037 -3.05445 D26 1.23505 0.00000 0.00000 0.00045 0.00045 1.23549 D27 -0.90924 0.00000 0.00000 0.00042 0.00042 -0.90882 D28 1.04923 0.00000 0.00000 0.00048 0.00048 1.04971 D29 -0.94409 0.00000 0.00000 0.00055 0.00055 -0.94354 D30 -3.08838 0.00000 0.00000 0.00053 0.00053 -3.08785 D31 2.15251 0.00000 0.00000 0.00053 0.00053 2.15304 D32 0.00056 0.00000 0.00000 -0.00056 -0.00056 0.00000 D33 -0.45637 0.00000 0.00000 -0.00040 -0.00040 -0.45678 D34 1.78891 0.00000 0.00000 -0.00044 -0.00044 1.78847 D35 -1.78015 0.00000 0.00000 -0.00027 -0.00027 -1.78043 D36 0.45727 0.00000 0.00000 -0.00049 -0.00049 0.45678 D37 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D38 2.24562 0.00000 0.00000 -0.00037 -0.00037 2.24525 D39 -1.32344 0.00000 0.00000 -0.00021 -0.00021 -1.32365 D40 1.78053 0.00000 0.00000 -0.00010 -0.00010 1.78043 D41 1.32360 0.00000 0.00000 0.00005 0.00005 1.32365 D42 -2.71430 0.00000 0.00000 0.00001 0.00001 -2.71429 D43 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D44 -1.78782 0.00000 0.00000 -0.00065 -0.00065 -1.78847 D45 -2.24475 0.00000 0.00000 -0.00050 -0.00050 -2.24525 D46 0.00054 0.00000 0.00000 -0.00053 -0.00053 0.00000 D47 2.71466 0.00000 0.00000 -0.00037 -0.00037 2.71429 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000950 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-2.621372D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0819 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0856 -DE/DX = 0.0 ! ! R6 R(2,14) 2.1144 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3797 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0819 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0855 -DE/DX = 0.0 ! ! R10 R(3,11) 2.1151 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,14) 2.3326 -DE/DX = 0.0 ! ! R13 R(10,11) 2.3326 -DE/DX = 0.0 ! ! R14 R(10,12) 2.275 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.7138 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.14 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3413 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.9564 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.7626 -DE/DX = 0.0 ! ! A6 A(1,2,14) 99.9383 -DE/DX = 0.0 ! ! A7 A(6,2,9) 113.3664 -DE/DX = 0.0 ! ! A8 A(6,2,14) 102.0597 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.9636 -DE/DX = 0.0 ! ! A10 A(4,3,10) 121.7702 -DE/DX = 0.0 ! ! A11 A(4,3,11) 99.9181 -DE/DX = 0.0 ! ! A12 A(7,3,10) 113.3667 -DE/DX = 0.0 ! ! A13 A(7,3,11) 102.0723 -DE/DX = 0.0 ! ! A14 A(1,4,3) 120.7125 -DE/DX = 0.0 ! ! A15 A(1,4,8) 118.3415 -DE/DX = 0.0 ! ! A16 A(3,4,8) 120.1416 -DE/DX = 0.0 ! ! A17 A(3,10,12) 81.374 -DE/DX = 0.0 ! ! A18 A(3,11,12) 89.5893 -DE/DX = 0.0 ! ! A19 A(3,11,13) 90.071 -DE/DX = 0.0 ! ! A20 A(3,11,14) 109.8849 -DE/DX = 0.0 ! ! A21 A(10,11,13) 117.055 -DE/DX = 0.0 ! ! A22 A(10,11,14) 98.6002 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2089 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9079 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6503 -DE/DX = 0.0 ! ! A26 A(2,14,11) 109.8896 -DE/DX = 0.0 ! ! A27 A(2,14,15) 90.0684 -DE/DX = 0.0 ! ! A28 A(2,14,16) 89.624 -DE/DX = 0.0 ! ! A29 A(9,14,11) 98.6249 -DE/DX = 0.0 ! ! A30 A(9,14,15) 117.0485 -DE/DX = 0.0 ! ! A31 A(9,14,16) 73.4742 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6477 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.8981 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2066 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -170.2713 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 33.4778 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) -59.6343 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.715 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -156.9658 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) 109.9221 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0093 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 169.7524 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -169.731 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.0121 -DE/DX = 0.0 ! ! D11 D(1,2,14,11) 52.0433 -DE/DX = 0.0 ! ! D12 D(1,2,14,15) -70.8124 -DE/DX = 0.0 ! ! D13 D(1,2,14,16) 174.9809 -DE/DX = 0.0 ! ! D14 D(6,2,14,11) 176.8942 -DE/DX = 0.0 ! ! D15 D(6,2,14,15) 54.0384 -DE/DX = 0.0 ! ! D16 D(6,2,14,16) -60.1683 -DE/DX = 0.0 ! ! D17 D(7,3,4,1) 170.2558 -DE/DX = 0.0 ! ! D18 D(7,3,4,8) 0.6968 -DE/DX = 0.0 ! ! D19 D(10,3,4,1) -33.4496 -DE/DX = 0.0 ! ! D20 D(10,3,4,8) 156.9914 -DE/DX = 0.0 ! ! D21 D(11,3,4,1) 59.6145 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) -109.9445 -DE/DX = 0.0 ! ! D23 D(4,3,10,12) 122.72 -DE/DX = 0.0 ! ! D24 D(7,3,10,12) -79.3378 -DE/DX = 0.0 ! ! D25 D(4,3,11,12) -175.028 -DE/DX = 0.0 ! ! D26 D(4,3,11,13) 70.7629 -DE/DX = 0.0 ! ! D27 D(4,3,11,14) -52.0956 -DE/DX = 0.0 ! ! D28 D(7,3,11,12) 60.1165 -DE/DX = 0.0 ! ! D29 D(7,3,11,13) -54.0925 -DE/DX = 0.0 ! ! D30 D(7,3,11,14) -176.9511 -DE/DX = 0.0 ! ! D31 D(3,10,11,12) 123.3299 -DE/DX = 0.0 ! ! D32 D(3,11,14,2) 0.032 -DE/DX = 0.0 ! ! D33 D(3,11,14,9) -26.1482 -DE/DX = 0.0 ! ! D34 D(3,11,14,15) 102.497 -DE/DX = 0.0 ! ! D35 D(3,11,14,16) -101.9953 -DE/DX = 0.0 ! ! D36 D(10,11,14,2) 26.1996 -DE/DX = 0.0 ! ! D37 D(10,11,14,9) 0.0193 -DE/DX = 0.0 ! ! D38 D(10,11,14,15) 128.6646 -DE/DX = 0.0 ! ! D39 D(10,11,14,16) -75.8277 -DE/DX = 0.0 ! ! D40 D(12,11,14,2) 102.017 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) 75.8367 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.518 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0103 -DE/DX = 0.0 ! ! D44 D(13,11,14,2) -102.4343 -DE/DX = 0.0 ! ! D45 D(13,11,14,9) -128.6146 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0307 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5384 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C6H10|DP2615|14-Nov-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.2347427425,-0.7494175302,-0.2983770438|C,-0. 338920732,-1.4222865379,0.5069941263|C,-0.4374293179,1.3965049826,0.50 3465543|C,-1.2840780041,0.6608178436,-0.3000585859|H,-1.7939334644,-1. 2874977331,-1.0633259405|H,-0.1868526241,-2.4881975152,0.4007818609|H, -0.3599371905,2.4701345479,0.3946347985|H,-1.8796037189,1.1566822685,- 1.0661216101|H,-0.047393848,-1.0406909961,1.4805688055|H,-0.1194468317 ,1.0384441099,1.477672953|C,1.4311398772,0.7405761719,-0.2392902181|H, 1.9302328084,1.3158156217,0.5303969734|H,1.258222699,1.2855843749,-1.1 594202626|C,1.4793052114,-0.6403520919,-0.2369370077|H,1.3453730401,-1 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 11:59:47 2017.