Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10912. 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 06-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1 \Cyclohexene\hnt14_tsPM6.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 0.17192 0.2149 0. H 0.19493 1.2921 -0.09573 H 0.60632 -0.14202 0.92739 C -0.58614 -0.56242 -0.81057 H -1.1954 -0.1224 -1.60051 C -0.46528 -1.99941 -0.80659 C 0.41454 -2.63362 0.00707 H -0.99103 -2.53976 -1.59401 H 0.61222 -3.69398 -0.07933 H 0.77359 -2.20526 0.93714 C 2.27456 -1.74832 -0.76532 H 2.09865 -2.3351 -1.65878 H 2.77304 -2.29013 0.02856 C 2.17517 -0.39731 -0.76509 H 2.57654 0.21172 0.03423 H 1.90673 0.15919 -1.65417 Add virtual bond connecting atoms C11 and C7 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H10 Dist= 4.38D+00. Add virtual bond connecting atoms H13 and H10 Dist= 4.15D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.21D+00. Add virtual bond connecting atoms C14 and H3 Dist= 4.39D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0845 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.355 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2301 calculate D2E/DX2 analytically ! ! R5 R(3,14) 2.3218 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0903 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4421 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3559 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0901 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0821 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R12 R(7,11) 2.2 calculate D2E/DX2 analytically ! ! R13 R(10,11) 2.3152 calculate D2E/DX2 analytically ! ! R14 R(10,13) 2.1978 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0827 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3547 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0821 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0827 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2597 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.0233 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 102.9391 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 123.1514 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 98.0387 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.9652 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 121.542 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 116.8065 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 121.4766 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 116.8402 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 120.9681 calculate D2E/DX2 analytically ! ! A12 A(6,7,9) 121.9377 calculate D2E/DX2 analytically ! ! A13 A(6,7,10) 122.9854 calculate D2E/DX2 analytically ! ! A14 A(6,7,11) 98.61 calculate D2E/DX2 analytically ! ! A15 A(9,7,10) 113.2553 calculate D2E/DX2 analytically ! ! A16 A(9,7,11) 102.2308 calculate D2E/DX2 analytically ! ! A17 A(7,10,13) 86.0686 calculate D2E/DX2 analytically ! ! A18 A(7,11,12) 86.2331 calculate D2E/DX2 analytically ! ! A19 A(7,11,13) 86.0118 calculate D2E/DX2 analytically ! ! A20 A(7,11,14) 109.8302 calculate D2E/DX2 analytically ! ! A21 A(10,11,12) 113.2225 calculate D2E/DX2 analytically ! ! A22 A(10,11,14) 98.577 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1072 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 121.8997 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 122.1889 calculate D2E/DX2 analytically ! ! A26 A(1,14,11) 109.8618 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 85.7136 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 85.291 calculate D2E/DX2 analytically ! ! A29 A(3,14,11) 99.1696 calculate D2E/DX2 analytically ! ! A30 A(3,14,15) 69.5306 calculate D2E/DX2 analytically ! ! A31 A(3,14,16) 111.9963 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 122.2915 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 122.0501 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1581 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.6645 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 170.8663 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 165.4274 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -24.3708 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -110.1322 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 60.0696 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) -177.1664 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 59.9773 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -54.729 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,11) -51.5803 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) -174.4366 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) 70.8571 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) -0.1348 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) -170.533 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) 170.4554 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) 0.0572 calculate D2E/DX2 analytically ! ! D17 D(4,6,7,9) -171.2602 calculate D2E/DX2 analytically ! ! D18 D(4,6,7,10) 25.1519 calculate D2E/DX2 analytically ! ! D19 D(4,6,7,11) -60.9642 calculate D2E/DX2 analytically ! ! D20 D(8,6,7,9) -1.2558 calculate D2E/DX2 analytically ! ! D21 D(8,6,7,10) -164.8437 calculate D2E/DX2 analytically ! ! D22 D(8,6,7,11) 109.0402 calculate D2E/DX2 analytically ! ! D23 D(6,7,10,13) -118.3704 calculate D2E/DX2 analytically ! ! D24 D(9,7,10,13) 76.7576 calculate D2E/DX2 analytically ! ! D25 D(6,7,11,12) -70.0198 calculate D2E/DX2 analytically ! ! D26 D(6,7,11,13) 175.4663 calculate D2E/DX2 analytically ! ! D27 D(6,7,11,14) 52.6106 calculate D2E/DX2 analytically ! ! D28 D(9,7,11,12) 55.4501 calculate D2E/DX2 analytically ! ! D29 D(9,7,11,13) -59.0638 calculate D2E/DX2 analytically ! ! D30 D(9,7,11,14) 178.0805 calculate D2E/DX2 analytically ! ! D31 D(7,10,11,13) -121.9567 calculate D2E/DX2 analytically ! ! D32 D(7,11,14,1) -0.5281 calculate D2E/DX2 analytically ! ! D33 D(7,11,14,3) 25.6726 calculate D2E/DX2 analytically ! ! D34 D(7,11,14,15) 97.1891 calculate D2E/DX2 analytically ! ! D35 D(7,11,14,16) -97.6041 calculate D2E/DX2 analytically ! ! D36 D(10,11,14,1) -26.6567 calculate D2E/DX2 analytically ! ! D37 D(10,11,14,3) -0.4559 calculate D2E/DX2 analytically ! ! D38 D(10,11,14,15) 71.0606 calculate D2E/DX2 analytically ! ! D39 D(10,11,14,16) -123.7326 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,1) 97.6469 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,3) 123.8477 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -164.6358 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.571 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,1) -98.5548 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,3) -72.354 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.8375 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 164.3693 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 0.171920 0.214900 0.000000 2 1 0 0.194931 1.292101 -0.095728 3 1 0 0.606323 -0.142021 0.927392 4 6 0 -0.586144 -0.562421 -0.810572 5 1 0 -1.195402 -0.122402 -1.600507 6 6 0 -0.465282 -1.999411 -0.806590 7 6 0 0.414545 -2.633622 0.007067 8 1 0 -0.991028 -2.539755 -1.594009 9 1 0 0.612221 -3.693975 -0.079325 10 1 0 0.773588 -2.205259 0.937139 11 6 0 2.274560 -1.748321 -0.765324 12 1 0 2.098649 -2.335099 -1.658781 13 1 0 2.773039 -2.290126 0.028555 14 6 0 2.175171 -0.397311 -0.765086 15 1 0 2.576539 0.211720 0.034231 16 1 0 1.906735 0.159195 -1.654172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081691 0.000000 3 H 1.084507 1.809067 0.000000 4 C 1.354960 2.135493 2.149240 0.000000 5 H 2.131892 2.489619 3.104331 1.090325 0.000000 6 C 2.441268 3.431509 2.757703 1.442069 2.164842 7 C 2.858845 3.933205 2.663053 2.441267 3.388576 8 H 3.388427 4.281876 3.828593 2.165076 2.425986 9 H 3.934395 5.003534 3.691868 3.431826 4.282246 10 H 2.664095 3.692314 2.070030 2.757224 3.828167 11 C 2.976752 3.743979 2.868537 3.097101 3.921961 12 H 3.600880 4.384502 3.704716 3.327155 3.968652 13 H 3.611342 4.415251 3.180711 3.869523 4.806391 14 C 2.230061 2.687658 2.321840 2.766621 3.483427 15 H 2.404865 2.618429 2.191944 3.363859 4.124505 16 H 2.397701 2.577304 2.906248 2.728889 3.115354 6 7 8 9 10 6 C 0.000000 7 C 1.355860 0.000000 8 H 1.090142 2.132578 0.000000 9 H 2.135761 1.082076 2.489357 0.000000 10 H 2.148898 1.085099 3.103622 1.809838 0.000000 11 C 2.751633 2.200000 3.460802 2.649441 2.315187 12 H 2.722620 2.387545 3.097125 2.559432 2.917438 13 H 3.356889 2.383473 4.106486 2.579063 2.197847 14 C 3.088760 2.949086 3.911777 3.712287 2.851435 15 H 3.853408 3.573643 4.790544 4.373316 3.147644 16 H 3.317294 3.575776 3.960427 4.359223 3.686402 11 12 13 14 15 11 C 0.000000 12 H 1.083291 0.000000 13 H 1.082718 1.817671 0.000000 14 C 1.354661 2.135315 2.137770 0.000000 15 H 2.138280 3.095312 2.509557 1.082092 0.000000 16 H 2.136343 2.501670 3.095356 1.082696 1.817168 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551216 -1.398002 0.513005 2 1 0 0.528206 -2.475204 0.417277 3 1 0 0.116813 -1.041082 1.440397 4 6 0 1.309280 -0.620681 -0.297567 5 1 0 1.918538 -1.060699 -1.087502 6 6 0 1.188416 0.816309 -0.293585 7 6 0 0.308589 1.450519 0.520072 8 1 0 1.714162 1.356654 -1.081004 9 1 0 0.110912 2.510872 0.433680 10 1 0 -0.050454 1.022156 1.450144 11 6 0 -1.551425 0.565217 -0.252319 12 1 0 -1.375515 1.151995 -1.145776 13 1 0 -2.049905 1.107021 0.541560 14 6 0 -1.452035 -0.785793 -0.252081 15 1 0 -1.853403 -1.394825 0.547236 16 1 0 -1.183599 -1.342299 -1.141167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3313935 3.7531158 2.3941398 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.041647980492 -2.641841821594 0.969439160206 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.998165329965 -4.677456740916 0.788539456957 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 0.220744670344 -1.967359621534 2.721956058035 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.474180005718 -1.172916721129 -0.562319930779 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.625511520582 -2.004431085107 -2.055080743560 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.245781474591 1.542600628396 -0.554795041318 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 C7 Shell 7 SP 6 bf 16 - 19 0.583148318420 2.741084228028 0.982793854787 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 H8 Shell 8 S 6 bf 20 - 20 3.239296508318 2.563703702775 -2.042801303149 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 0.209593006598 4.744860665010 0.819536634715 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 -0.095343890797 1.931594860102 2.740375218652 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 -2.931769124469 1.068104619998 -0.476813602719 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 -2.599346511648 2.176954640873 -2.165202644228 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -3.873758841688 2.091966837107 1.023400289931 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 -2.743948829261 -1.484934113251 -0.476363847899 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -3.502423388864 -2.635836594351 1.034126375461 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -2.236677355751 -2.536577586653 -2.156492896482 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 143.5475919898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107532886371 A.U. after 15 cycles NFock= 14 Conv=0.53D-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=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.50D-03 Max=2.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.33D-04 Max=4.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.29D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.22D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.38D-06 Max=2.09D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.64D-07 Max=3.54D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=6.70D-08 Max=7.02D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.37D-08 Max=1.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.97D-09 Max=9.07D-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 -- -1.05843 -0.95833 -0.93371 -0.80526 -0.75245 Alpha occ. eigenvalues -- -0.66080 -0.62070 -0.58868 -0.53719 -0.51542 Alpha occ. eigenvalues -- -0.50793 -0.46075 -0.45470 -0.43921 -0.42903 Alpha occ. eigenvalues -- -0.33724 -0.33329 Alpha virt. eigenvalues -- 0.01633 0.03879 0.09192 0.17611 0.19504 Alpha virt. eigenvalues -- 0.20989 0.21558 0.21701 0.21989 0.22157 Alpha virt. eigenvalues -- 0.22889 0.23597 0.23732 0.23865 0.24642 Alpha virt. eigenvalues -- 0.24652 0.24900 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05843 -0.95833 -0.93371 -0.80526 -0.75245 1 1 C 1S 0.34960 -0.12510 -0.46800 0.36252 0.02576 2 1PX 0.03228 -0.10373 -0.05553 -0.06300 0.14943 3 1PY 0.10343 -0.05151 -0.00259 -0.09220 0.03713 4 1PZ -0.06146 0.04452 0.06592 0.12139 -0.06422 5 2 H 1S 0.11994 -0.03258 -0.22000 0.21553 -0.01415 6 3 H 1S 0.16259 -0.01638 -0.17156 0.23425 -0.05372 7 4 C 1S 0.41798 -0.30247 -0.29385 -0.27802 0.17441 8 1PX -0.09163 -0.00275 0.06564 -0.12995 0.03054 9 1PY 0.05075 -0.04962 0.21580 -0.21792 -0.10632 10 1PZ 0.06405 -0.01970 -0.07027 0.18368 0.00262 11 5 H 1S 0.13881 -0.12281 -0.13347 -0.19358 0.11362 12 6 C 1S 0.41990 -0.28233 0.30912 -0.28173 -0.17012 13 1PX -0.08323 -0.01845 -0.09930 -0.16394 -0.00818 14 1PY -0.06441 0.06192 0.19858 0.18967 -0.11132 15 1PZ 0.06417 -0.01462 0.07177 0.18434 -0.00987 16 7 C 1S 0.35475 -0.09120 0.47294 0.36001 -0.03233 17 1PX 0.04836 -0.10991 0.06228 -0.07874 -0.15480 18 1PY -0.09602 0.03319 0.00685 0.08011 0.01426 19 1PZ -0.06251 0.03927 -0.06775 0.12364 0.05882 20 8 H 1S 0.13961 -0.11387 0.14011 -0.19556 -0.10812 21 9 H 1S 0.12251 -0.01659 0.22151 0.21473 0.01324 22 10 H 1S 0.16457 -0.00415 0.17080 0.23407 0.04572 23 11 C 1S 0.27637 0.51719 0.08193 -0.11128 0.40962 24 1PX 0.04859 -0.02303 0.02442 0.03924 -0.04636 25 1PY -0.06101 -0.15290 0.08315 0.08356 0.28629 26 1PZ 0.01239 -0.00199 0.00960 0.05697 0.00067 27 12 H 1S 0.11951 0.19642 0.06679 -0.04787 0.27609 28 13 H 1S 0.11440 0.20939 0.06356 -0.00556 0.29353 29 14 C 1S 0.27365 0.51011 -0.12061 -0.11964 -0.40927 30 1PX 0.03809 -0.04643 -0.03091 0.05011 -0.00012 31 1PY 0.06927 0.15282 0.06624 -0.07090 0.29037 32 1PZ 0.01197 -0.00239 -0.00818 0.05575 -0.00271 33 15 H 1S 0.11299 0.20420 -0.07890 -0.01132 -0.29389 34 16 H 1S 0.11809 0.19118 -0.08173 -0.05246 -0.27612 6 7 8 9 10 O O O O O Eigenvalues -- -0.66080 -0.62070 -0.58868 -0.53719 -0.51542 1 1 C 1S 0.24369 0.05963 -0.00614 -0.00387 0.02958 2 1PX -0.14818 0.05714 -0.07426 -0.25230 -0.01231 3 1PY -0.13739 -0.34647 -0.10860 -0.06852 -0.10780 4 1PZ 0.24963 -0.15573 0.14793 0.28989 0.15301 5 2 H 1S 0.19521 0.26159 0.06326 0.03987 0.07928 6 3 H 1S 0.24186 -0.15351 0.10144 0.23339 0.09081 7 4 C 1S -0.27881 -0.00269 0.02164 -0.01520 -0.01953 8 1PX -0.08317 0.15080 0.18694 0.13475 0.15334 9 1PY 0.14806 -0.29382 0.05651 0.29426 0.00657 10 1PZ 0.11958 -0.23209 -0.14173 -0.18748 -0.07832 11 5 H 1S -0.25393 0.24103 0.13655 0.06290 0.09427 12 6 C 1S 0.27893 -0.00614 0.02593 -0.01758 -0.00912 13 1PX 0.05653 0.09879 0.19618 0.18278 0.12533 14 1PY 0.16443 0.31446 -0.02110 -0.26721 0.01502 15 1PZ -0.12221 -0.22832 -0.14467 -0.18959 -0.03814 16 7 C 1S -0.24261 0.06340 -0.00996 -0.00368 0.03917 17 1PX 0.16685 -0.00253 -0.08999 -0.26007 -0.00829 18 1PY -0.10456 0.35515 0.09259 0.03020 0.01487 19 1PZ -0.25489 -0.15026 0.14671 0.28878 0.17242 20 8 H 1S 0.25666 0.23757 0.14151 0.06177 0.06772 21 9 H 1S -0.19120 0.26554 0.06069 0.04448 0.01647 22 10 H 1S -0.24501 -0.15092 0.09865 0.23049 0.12455 23 11 C 1S 0.14511 0.01195 -0.00385 -0.02413 0.01230 24 1PX -0.03037 -0.00836 -0.19209 0.10817 0.12825 25 1PY 0.09599 0.06900 0.02999 0.21880 -0.55070 26 1PZ -0.04650 -0.13287 0.43731 -0.20813 -0.04080 27 12 H 1S 0.12487 0.10839 -0.24548 0.19991 -0.17770 28 13 H 1S 0.07543 -0.03027 0.28242 -0.05887 -0.25794 29 14 C 1S -0.14365 0.01944 -0.00450 -0.02440 0.00970 30 1PX 0.01509 0.00092 -0.18423 0.14036 0.04346 31 1PY 0.10071 -0.07436 -0.05698 -0.20045 0.56377 32 1PZ 0.03613 -0.13356 0.43716 -0.20984 -0.04926 33 15 H 1S -0.07973 -0.02594 0.28144 -0.05990 -0.26278 34 16 H 1S -0.11911 0.11343 -0.24548 0.20130 -0.17351 11 12 13 14 15 O O O O O Eigenvalues -- -0.50793 -0.46075 -0.45470 -0.43921 -0.42903 1 1 C 1S 0.05395 0.04217 -0.00075 0.00659 -0.00111 2 1PX 0.03945 0.13991 0.29504 0.06872 -0.11634 3 1PY 0.48354 -0.05146 0.04444 -0.31726 0.06792 4 1PZ 0.09646 -0.30560 0.24776 -0.05743 0.19919 5 2 H 1S -0.33519 0.08419 -0.05823 0.27001 -0.06823 6 3 H 1S 0.17274 -0.23157 0.07634 -0.17103 0.16809 7 4 C 1S 0.05409 -0.07452 0.02347 0.05108 0.02001 8 1PX -0.14536 -0.23448 0.34351 -0.02862 0.10907 9 1PY -0.00365 -0.00337 -0.09498 0.41707 0.01132 10 1PZ 0.22257 0.22301 0.27238 0.16431 -0.12794 11 5 H 1S -0.14675 -0.27965 0.04289 -0.22585 0.14302 12 6 C 1S -0.05643 0.07656 0.02058 0.05010 -0.02096 13 1PX 0.16987 0.24739 0.31017 0.03751 -0.11098 14 1PY 0.02855 0.04146 0.14824 -0.41695 0.00749 15 1PZ -0.22813 -0.20619 0.28925 0.16992 0.12430 16 7 C 1S -0.04777 -0.04243 0.00084 0.00699 0.00098 17 1PX -0.11800 -0.11243 0.31178 0.02261 0.10374 18 1PY 0.48048 -0.07366 0.00706 0.32931 0.07597 19 1PZ -0.06445 0.31683 0.23494 -0.06229 -0.19775 20 8 H 1S 0.16052 0.27881 0.02589 -0.23302 -0.13542 21 9 H 1S 0.34261 -0.08549 -0.05450 0.27365 0.05865 22 10 H 1S -0.15487 0.23306 0.06706 -0.17786 -0.16380 23 11 C 1S -0.01299 -0.00443 0.02088 0.00520 0.00403 24 1PX 0.00637 -0.10202 -0.30478 -0.14304 -0.16932 25 1PY -0.05372 -0.00924 0.03610 -0.07237 -0.00942 26 1PZ -0.03670 0.23382 -0.19272 -0.02656 0.39715 27 12 H 1S 0.00305 -0.17762 0.09397 -0.02941 -0.29361 28 13 H 1S -0.04612 0.17851 0.02045 0.00702 0.30242 29 14 C 1S 0.01510 0.00560 0.02058 0.00724 -0.00415 30 1PX 0.00768 0.08303 -0.29698 -0.14723 0.16893 31 1PY 0.05225 -0.00299 -0.08000 0.05021 0.01648 32 1PZ 0.02915 -0.24753 -0.17534 -0.03661 -0.39676 33 15 H 1S -0.00161 -0.17666 0.02834 -0.00108 -0.30262 34 16 H 1S -0.03720 0.18571 0.07946 -0.02139 0.29242 16 17 18 19 20 O O V V V Eigenvalues -- -0.33724 -0.33329 0.01633 0.03879 0.09192 1 1 C 1S -0.06179 0.01604 -0.05206 0.01119 -0.03191 2 1PX 0.30011 -0.38534 0.47691 0.10782 0.34340 3 1PY -0.09066 0.06420 -0.07752 -0.00504 -0.05081 4 1PZ 0.12187 -0.26015 0.29954 0.07852 0.19179 5 2 H 1S 0.03174 -0.01988 0.00536 -0.00127 -0.01753 6 3 H 1S -0.08478 -0.02203 0.01021 0.05527 0.01288 7 4 C 1S 0.00485 0.00186 -0.00520 -0.01538 -0.04975 8 1PX 0.38037 -0.12641 -0.28120 -0.31445 -0.33217 9 1PY 0.01237 0.01720 0.02365 -0.02189 -0.02816 10 1PZ 0.33340 -0.14471 -0.23245 -0.24854 -0.29460 11 5 H 1S -0.03123 0.03095 -0.02427 0.00606 0.00500 12 6 C 1S 0.00517 0.00276 -0.00619 0.01508 0.05051 13 1PX 0.15444 0.36446 -0.29755 0.28650 0.33412 14 1PY 0.00308 0.06357 -0.07140 0.02287 0.02744 15 1PZ 0.10653 0.34615 -0.25121 0.22474 0.29750 16 7 C 1S -0.02859 -0.06113 -0.05356 -0.01581 0.03510 17 1PX -0.10234 0.44685 0.46181 -0.05660 -0.34026 18 1PY -0.00804 0.18362 0.15379 -0.00657 -0.10886 19 1PZ -0.12047 0.25585 0.30179 -0.04488 -0.19658 20 8 H 1S 0.00386 -0.04288 -0.02378 -0.00885 -0.00413 21 9 H 1S 0.00311 0.03559 0.00634 -0.00090 0.01794 22 10 H 1S -0.07375 -0.05020 0.01673 -0.05616 -0.01287 23 11 C 1S 0.03982 0.06277 0.02420 0.04840 -0.04205 24 1PX 0.52690 0.09378 0.09910 0.53594 -0.33520 25 1PY 0.10084 0.06993 0.03147 0.09043 -0.06065 26 1PZ 0.21743 0.01125 0.04455 0.21432 -0.13985 27 12 H 1S -0.00233 0.06976 0.03308 -0.02423 -0.00266 28 13 H 1S 0.00289 0.03578 0.04033 -0.03307 -0.00420 29 14 C 1S 0.07014 -0.01068 0.02830 -0.04162 0.03848 30 1PX 0.42632 0.35016 0.16523 -0.53202 0.33446 31 1PY -0.05513 0.02177 -0.01584 0.00482 -0.00830 32 1PZ 0.14591 0.16121 0.06825 -0.20858 0.13611 33 15 H 1S 0.02739 -0.01943 0.03452 0.03415 0.00311 34 16 H 1S 0.05363 -0.04498 0.02942 0.02603 0.00154 21 22 23 24 25 V V V V V Eigenvalues -- 0.17611 0.19504 0.20989 0.21558 0.21701 1 1 C 1S 0.01249 -0.09869 -0.02909 -0.05166 0.13145 2 1PX 0.06946 -0.19576 -0.00741 0.01390 0.08064 3 1PY 0.19213 -0.04761 -0.05318 -0.01404 0.43269 4 1PZ 0.00556 0.30220 -0.01289 -0.04288 0.01126 5 2 H 1S 0.23999 0.06764 -0.03157 0.01836 0.31869 6 3 H 1S -0.08644 -0.25196 0.04129 0.08137 -0.22531 7 4 C 1S 0.21328 0.01558 0.03462 0.03532 -0.23558 8 1PX -0.03127 -0.26342 -0.00838 0.02794 0.09369 9 1PY 0.58153 -0.05274 -0.02428 -0.01248 0.15724 10 1PZ -0.02210 0.29606 0.01175 -0.01720 -0.11110 11 5 H 1S 0.08181 0.35433 -0.02025 -0.06247 0.10595 12 6 C 1S -0.21190 0.02053 0.03648 -0.02535 -0.25400 13 1PX -0.06859 -0.27153 -0.01425 -0.03064 0.12456 14 1PY 0.57894 0.00468 0.02364 -0.01198 -0.13409 15 1PZ 0.02699 0.29715 0.01362 0.02116 -0.11629 16 7 C 1S -0.01272 -0.10071 -0.02984 0.05030 0.14018 17 1PX -0.10246 -0.20256 -0.01867 -0.01783 0.15942 18 1PY 0.18040 0.01167 0.05186 0.00282 -0.42247 19 1PZ -0.00229 0.30802 -0.00930 0.04493 0.00380 20 8 H 1S -0.08090 0.35345 -0.02007 0.05819 0.11290 21 9 H 1S -0.24177 0.07036 -0.03201 -0.03640 0.32019 22 10 H 1S 0.08551 -0.25582 0.03900 -0.07541 -0.22843 23 11 C 1S -0.00466 0.00806 -0.02524 -0.10408 0.01570 24 1PX -0.00010 0.00481 0.16846 -0.10573 0.00549 25 1PY 0.00648 0.00579 -0.00795 0.59702 0.02957 26 1PZ -0.00049 -0.00407 -0.40166 -0.01068 -0.05586 27 12 H 1S 0.00029 -0.01351 -0.36905 -0.22508 -0.07937 28 13 H 1S -0.00428 0.00184 0.41451 -0.23959 0.03243 29 14 C 1S 0.00518 0.00861 -0.02341 0.10971 0.02039 30 1PX -0.00124 0.00499 0.16038 0.01339 0.01067 31 1PY 0.00608 -0.00648 0.03407 0.60196 -0.00341 32 1PZ 0.00118 -0.00340 -0.39539 0.01180 -0.05335 33 15 H 1S 0.00297 0.00085 0.40880 0.23118 0.04098 34 16 H 1S -0.00009 -0.01446 -0.36393 0.22257 -0.06882 26 27 28 29 30 V V V V V Eigenvalues -- 0.21989 0.22157 0.22889 0.23597 0.23732 1 1 C 1S 0.19850 0.14003 0.41171 -0.20726 -0.06451 2 1PX 0.24527 -0.03105 -0.04620 0.01343 0.00347 3 1PY 0.11492 0.15326 -0.09726 0.37306 0.04207 4 1PZ -0.34810 0.10968 0.13021 0.01409 -0.02376 5 2 H 1S -0.07922 0.04946 -0.35317 0.45659 0.06113 6 3 H 1S 0.20922 -0.28093 -0.33528 0.02844 0.04274 7 4 C 1S -0.33194 -0.35255 -0.02913 -0.10283 -0.05628 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0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12340 17 1PX 0.00000 0.99460 18 1PY 0.00000 0.00000 1.09619 19 1PZ 0.00000 0.00000 0.00000 1.06734 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86285 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 0.86180 22 10 H 1S 0.00000 0.84710 23 11 C 1S 0.00000 0.00000 1.11778 24 1PX 0.00000 0.00000 0.00000 1.02421 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02728 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 1.11706 27 12 H 1S 0.00000 0.85463 28 13 H 1S 0.00000 0.00000 0.86147 29 14 C 1S 0.00000 0.00000 0.00000 1.11794 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02512 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 1.02853 32 1PZ 0.00000 1.11791 33 15 H 1S 0.00000 0.00000 0.86159 34 16 H 1S 0.00000 0.00000 0.00000 0.85434 Gross orbital populations: 1 1 1 C 1S 1.12331 2 1PX 1.00144 3 1PY 1.09262 4 1PZ 1.06891 5 2 H 1S 0.86142 6 3 H 1S 0.84687 7 4 C 1S 1.10230 8 1PX 1.00859 9 1PY 0.98409 10 1PZ 1.04326 11 5 H 1S 0.86317 12 6 C 1S 1.10249 13 1PX 1.00259 14 1PY 0.99248 15 1PZ 1.04533 16 7 C 1S 1.12340 17 1PX 0.99460 18 1PY 1.09619 19 1PZ 1.06734 20 8 H 1S 0.86285 21 9 H 1S 0.86180 22 10 H 1S 0.84710 23 11 C 1S 1.11778 24 1PX 1.02421 25 1PY 1.02728 26 1PZ 1.11706 27 12 H 1S 0.85463 28 13 H 1S 0.86147 29 14 C 1S 1.11794 30 1PX 1.02512 31 1PY 1.02853 32 1PZ 1.11791 33 15 H 1S 0.86159 34 16 H 1S 0.85434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286276 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861422 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846871 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138251 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863173 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142895 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.281524 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862847 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861797 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847096 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.286323 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854631 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 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 0.861467 0.000000 0.000000 0.000000 14 C 0.000000 4.289502 0.000000 0.000000 15 H 0.000000 0.000000 0.861592 0.000000 16 H 0.000000 0.000000 0.000000 0.854335 Mulliken charges: 1 1 C -0.286276 2 H 0.138578 3 H 0.153129 4 C -0.138251 5 H 0.136827 6 C -0.142895 7 C -0.281524 8 H 0.137153 9 H 0.138203 10 H 0.152904 11 C -0.286323 12 H 0.145369 13 H 0.138533 14 C -0.289502 15 H 0.138408 16 H 0.145665 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005431 4 C -0.001423 6 C -0.005741 7 C 0.009584 11 C -0.002420 14 C -0.005430 APT charges: 1 1 C -0.286276 2 H 0.138578 3 H 0.153129 4 C -0.138251 5 H 0.136827 6 C -0.142895 7 C -0.281524 8 H 0.137153 9 H 0.138203 10 H 0.152904 11 C -0.286323 12 H 0.145369 13 H 0.138533 14 C -0.289502 15 H 0.138408 16 H 0.145665 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005431 4 C -0.001423 6 C -0.005741 7 C 0.009584 11 C -0.002420 14 C -0.005430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2982 Y= -0.0028 Z= 0.1281 Tot= 0.3246 N-N= 1.435475919898D+02 E-N=-2.450711798316D+02 KE=-2.102265918287D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058430 -1.073166 2 O -0.958326 -0.974917 3 O -0.933715 -0.943588 4 O -0.805262 -0.816428 5 O -0.752453 -0.778649 6 O -0.660805 -0.681760 7 O -0.620701 -0.612067 8 O -0.588679 -0.586077 9 O -0.537194 -0.502472 10 O -0.515419 -0.491024 11 O -0.507933 -0.504928 12 O -0.460746 -0.479427 13 O -0.454705 -0.446837 14 O -0.439215 -0.446957 15 O -0.429026 -0.459856 16 O -0.337238 -0.356832 17 O -0.333294 -0.356345 18 V 0.016330 -0.262807 19 V 0.038791 -0.251978 20 V 0.091916 -0.219946 21 V 0.176108 -0.176180 22 V 0.195035 -0.201877 23 V 0.209891 -0.237634 24 V 0.215581 -0.162124 25 V 0.217013 -0.196373 26 V 0.219888 -0.165050 27 V 0.221567 -0.241156 28 V 0.228891 -0.244785 29 V 0.235973 -0.196253 30 V 0.237319 -0.234642 31 V 0.238650 -0.203027 32 V 0.246420 -0.209588 33 V 0.246524 -0.217670 34 V 0.249003 -0.209195 Total kinetic energy from orbitals=-2.102265918287D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.675 -1.222 56.506 -12.773 -1.094 26.110 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 -0.018278988 0.005610546 0.006949180 2 1 0.000005133 -0.000020713 0.000000237 3 1 0.000005780 -0.000012508 0.000014864 4 6 0.000021633 -0.000017213 0.000008753 5 1 -0.000002490 0.000005503 0.000002379 6 6 -0.000008222 0.000025127 -0.000004266 7 6 -0.018508050 -0.008856609 0.007691330 8 1 -0.000008262 0.000000221 0.000000850 9 1 -0.000024575 -0.000004016 -0.000014450 10 1 0.000038782 0.000014533 -0.000014625 11 6 0.018551129 0.008825995 -0.007718868 12 1 -0.000010663 0.000000152 0.000031315 13 1 -0.000033139 0.000029981 0.000025342 14 6 0.018267186 -0.005577269 -0.006988145 15 1 -0.000011618 -0.000008161 -0.000010520 16 1 -0.000003635 -0.000015568 0.000026623 ------------------------------------------------------------------- Cartesian Forces: Max 0.018551129 RMS 0.006105494 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016688574 RMS 0.002626021 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 --- -0.01300 0.00168 0.00603 0.00833 0.01049 Eigenvalues --- 0.01153 0.01315 0.01488 0.01571 0.01866 Eigenvalues --- 0.02112 0.02311 0.02541 0.02627 0.03040 Eigenvalues --- 0.03382 0.03936 0.04276 0.04509 0.05407 Eigenvalues --- 0.05837 0.05999 0.06605 0.08053 0.09090 Eigenvalues --- 0.10755 0.10977 0.12123 0.21839 0.22728 Eigenvalues --- 0.25016 0.26097 0.26434 0.27084 0.27240 Eigenvalues --- 0.27346 0.27685 0.27929 0.40304 0.60810 Eigenvalues --- 0.62270 0.70063 Eigenvectors required to have negative eigenvalues: R4 R12 D4 D18 D47 1 -0.51293 -0.49088 -0.24502 0.22599 -0.18947 D3 D42 D21 A17 D23 1 -0.18881 0.18345 0.17272 -0.15525 -0.14395 RFO step: Lambda0=1.566834266D-02 Lambda=-4.33521060D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.580 Iteration 1 RMS(Cart)= 0.02688601 RMS(Int)= 0.00149323 Iteration 2 RMS(Cart)= 0.00117249 RMS(Int)= 0.00086383 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00086383 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04410 -0.00002 0.00000 0.00120 0.00120 2.04530 R2 2.04942 -0.00068 0.00000 -0.00002 0.00040 2.04982 R3 2.56050 0.00048 0.00000 0.02140 0.02157 2.58207 R4 4.21421 0.01669 0.00000 -0.15906 -0.15896 4.05524 R5 4.38764 0.00342 0.00000 -0.00947 -0.00968 4.37796 R6 2.06042 0.00000 0.00000 -0.00105 -0.00105 2.05936 R7 2.72512 0.00112 0.00000 -0.02985 -0.02964 2.69548 R8 2.56220 0.00071 0.00000 0.02212 0.02217 2.58438 R9 2.06007 0.00000 0.00000 -0.00110 -0.00110 2.05897 R10 2.04483 0.00000 0.00000 0.00149 0.00149 2.04631 R11 2.05054 -0.00002 0.00000 0.00013 0.00063 2.05117 R12 4.15740 0.01599 0.00000 -0.15199 -0.15235 4.00505 R13 4.37507 0.00391 0.00000 -0.01566 -0.01570 4.35937 R14 4.15333 0.00205 0.00000 0.06660 0.06646 4.21979 R15 2.04712 -0.00002 0.00000 0.00131 0.00131 2.04843 R16 2.04604 -0.00125 0.00000 0.00012 0.00026 2.04630 R17 2.55994 -0.00116 0.00000 0.02554 0.02532 2.58526 R18 2.04486 -0.00002 0.00000 0.00058 0.00058 2.04543 R19 2.04600 -0.00003 0.00000 0.00087 0.00087 2.04687 A1 1.97675 -0.00019 0.00000 -0.00099 -0.00269 1.97406 A2 2.12971 -0.00002 0.00000 -0.01117 -0.01141 2.11830 A3 1.79663 -0.00050 0.00000 -0.02185 -0.02203 1.77459 A4 2.14940 0.00078 0.00000 -0.00821 -0.01021 2.13918 A5 1.71110 0.00350 0.00000 0.03556 0.03590 1.74700 A6 2.11124 -0.00001 0.00000 -0.00698 -0.00687 2.10437 A7 2.12131 -0.00003 0.00000 -0.01308 -0.01364 2.10766 A8 2.03866 0.00011 0.00000 0.01609 0.01622 2.05488 A9 2.12017 0.00018 0.00000 -0.01309 -0.01378 2.10639 A10 2.03925 -0.00001 0.00000 0.01610 0.01626 2.05551 A11 2.11129 -0.00009 0.00000 -0.00706 -0.00686 2.10443 A12 2.12821 -0.00026 0.00000 -0.01381 -0.01430 2.11392 A13 2.14650 0.00046 0.00000 -0.00979 -0.01281 2.13369 A14 1.72107 0.00325 0.00000 0.03581 0.03613 1.75720 A15 1.97668 0.00021 0.00000 -0.00017 -0.00132 1.97536 A16 1.78426 0.00008 0.00000 -0.00894 -0.00914 1.77512 A17 1.50218 0.00531 0.00000 -0.05764 -0.05736 1.44482 A18 1.50505 0.00076 0.00000 0.06155 0.06248 1.56753 A19 1.50119 -0.00103 0.00000 0.04569 0.04588 1.54707 A20 1.91690 -0.00055 0.00000 0.00455 0.00438 1.92128 A21 1.97611 -0.00015 0.00000 0.06638 0.06636 2.04246 A22 1.72049 0.00039 0.00000 0.00267 0.00338 1.72387 A23 1.99155 -0.00030 0.00000 -0.00104 -0.00479 1.98676 A24 2.12755 -0.00073 0.00000 -0.01715 -0.01938 2.10817 A25 2.13260 0.00124 0.00000 -0.01109 -0.01212 2.12048 A26 1.91745 -0.00145 0.00000 -0.00047 -0.00091 1.91654 A27 1.49599 0.00021 0.00000 0.04729 0.04791 1.54389 A28 1.48861 0.00105 0.00000 0.06707 0.06812 1.55673 A29 1.73084 -0.00012 0.00000 -0.00558 -0.00440 1.72644 A30 1.21354 0.00038 0.00000 0.04410 0.04385 1.25739 A31 1.95470 -0.00011 0.00000 0.07287 0.07264 2.02734 A32 2.13439 0.00079 0.00000 -0.01173 -0.01318 2.12120 A33 2.13018 -0.00071 0.00000 -0.01633 -0.01852 2.11166 A34 1.99243 0.00000 0.00000 0.00095 -0.00268 1.98975 D1 0.01160 -0.00006 0.00000 0.00215 0.00203 0.01363 D2 2.98218 0.00051 0.00000 -0.02440 -0.02417 2.95801 D3 2.88725 0.00261 0.00000 -0.09533 -0.09529 2.79196 D4 -0.42535 0.00318 0.00000 -0.12188 -0.12148 -0.54683 D5 -1.92217 -0.00196 0.00000 0.00793 0.00816 -1.91401 D6 1.04841 -0.00139 0.00000 -0.01862 -0.01804 1.03038 D7 -3.09214 0.00053 0.00000 0.00776 0.00823 -3.08391 D8 1.04680 -0.00019 0.00000 0.00236 0.00357 1.05037 D9 -0.95520 -0.00003 0.00000 0.01540 0.01519 -0.94001 D10 -0.90025 0.00168 0.00000 0.00194 0.00183 -0.89842 D11 -3.04449 0.00096 0.00000 -0.00345 -0.00283 -3.04732 D12 1.23669 0.00112 0.00000 0.00958 0.00880 1.24549 D13 -0.00235 0.00005 0.00000 -0.00471 -0.00465 -0.00700 D14 -2.97636 -0.00051 0.00000 0.02281 0.02290 -2.95346 D15 2.97501 0.00058 0.00000 -0.03223 -0.03218 2.94282 D16 0.00100 0.00003 0.00000 -0.00471 -0.00463 -0.00363 D17 -2.98905 -0.00089 0.00000 0.01995 0.02001 -2.96904 D18 0.43898 -0.00277 0.00000 0.12487 0.12445 0.56343 D19 -1.06403 0.00145 0.00000 0.02924 0.02874 -1.03529 D20 -0.02192 -0.00030 0.00000 -0.00654 -0.00615 -0.02807 D21 -2.87707 -0.00218 0.00000 0.09838 0.09829 -2.77877 D22 1.90311 0.00204 0.00000 0.00275 0.00258 1.90569 D23 -2.06595 0.00031 0.00000 -0.08006 -0.07968 -2.14564 D24 1.33967 -0.00135 0.00000 0.01854 0.01901 1.35868 D25 -1.22208 -0.00084 0.00000 -0.01636 -0.01563 -1.23771 D26 3.06246 -0.00057 0.00000 -0.00399 -0.00396 3.05851 D27 0.91823 -0.00142 0.00000 -0.01032 -0.01015 0.90808 D28 0.96779 0.00012 0.00000 -0.02091 -0.02066 0.94713 D29 -1.03086 0.00040 0.00000 -0.00854 -0.00898 -1.03984 D30 3.10809 -0.00046 0.00000 -0.01487 -0.01517 3.09292 D31 -2.12855 -0.00016 0.00000 -0.01452 -0.01609 -2.14463 D32 -0.00922 -0.00018 0.00000 0.00397 0.00394 -0.00528 D33 0.44807 -0.00089 0.00000 0.00896 0.00852 0.45659 D34 1.69627 -0.00055 0.00000 0.05823 0.05787 1.75414 D35 -1.70351 -0.00021 0.00000 -0.07299 -0.07280 -1.77631 D36 -0.46525 0.00038 0.00000 -0.00286 -0.00241 -0.46766 D37 -0.00796 -0.00033 0.00000 0.00213 0.00217 -0.00579 D38 1.24024 0.00001 0.00000 0.05140 0.05152 1.29176 D39 -2.15954 0.00035 0.00000 -0.07982 -0.07915 -2.23869 D40 1.70426 0.00007 0.00000 0.07698 0.07672 1.78098 D41 2.16155 -0.00064 0.00000 0.08197 0.08129 2.24284 D42 -2.87344 -0.00029 0.00000 0.13124 0.13065 -2.74279 D43 0.00997 0.00004 0.00000 0.00002 -0.00003 0.00994 D44 -1.72011 0.00093 0.00000 -0.05195 -0.05157 -1.77167 D45 -1.26282 0.00022 0.00000 -0.04696 -0.04699 -1.30981 D46 -0.01462 0.00057 0.00000 0.00231 0.00236 -0.01226 D47 2.86879 0.00090 0.00000 -0.12892 -0.12831 2.74047 Item Value Threshold Converged? Maximum Force 0.016689 0.000450 NO RMS Force 0.002626 0.000300 NO Maximum Displacement 0.095212 0.001800 NO RMS Displacement 0.027051 0.001200 NO Predicted change in Energy= 6.026555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204749 0.197473 -0.013993 2 1 0 0.245315 1.272963 -0.128469 3 1 0 0.574732 -0.142536 0.947319 4 6 0 -0.598576 -0.572430 -0.807020 5 1 0 -1.210023 -0.116425 -1.585342 6 6 0 -0.481662 -1.994009 -0.802277 7 6 0 0.443115 -2.615616 -0.009368 8 1 0 -1.012435 -2.549639 -1.574736 9 1 0 0.648765 -3.673665 -0.113439 10 1 0 0.743690 -2.214635 0.953458 11 6 0 2.234229 -1.754885 -0.746132 12 1 0 2.124588 -2.321079 -1.663966 13 1 0 2.775857 -2.280655 0.030259 14 6 0 2.133364 -0.390548 -0.748659 15 1 0 2.581605 0.211712 0.031050 16 1 0 1.933049 0.152161 -1.664396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082326 0.000000 3 H 1.084719 1.808168 0.000000 4 C 1.366372 2.139640 2.153873 0.000000 5 H 2.137580 2.484127 3.098452 1.089768 0.000000 6 C 2.427992 3.414033 2.757718 1.426387 2.160793 7 C 2.823174 3.895428 2.654939 2.428164 3.385634 8 H 3.385864 4.276203 3.830667 2.161023 2.441247 9 H 3.897788 4.963077 3.687759 3.413880 4.274992 10 H 2.654182 3.685415 2.078985 2.756411 3.829489 11 C 2.909728 3.674935 2.867294 3.070292 3.905343 12 H 3.570896 4.336653 3.737234 3.347799 3.998289 13 H 3.571229 4.365437 3.202734 3.873741 4.814697 14 C 2.145941 2.591648 2.316719 2.738611 3.457373 15 H 2.377326 2.570983 2.234408 3.380946 4.134833 16 H 2.390168 2.542384 2.958534 2.769342 3.155518 6 7 8 9 10 6 C 0.000000 7 C 1.367593 0.000000 8 H 1.089558 2.138540 0.000000 9 H 2.138599 1.082862 2.481614 0.000000 10 H 2.152386 1.085433 3.096444 1.809986 0.000000 11 C 2.726975 2.119380 3.443697 2.568212 2.306877 12 H 2.764420 2.377351 3.146604 2.532129 2.961269 13 H 3.374420 2.357002 4.123047 2.546693 2.233016 14 C 3.067951 2.890402 3.903861 3.658742 2.855817 15 H 3.865649 3.545217 4.808403 4.341993 3.180555 16 H 3.343669 3.552409 3.997955 4.323401 3.724172 11 12 13 14 15 11 C 0.000000 12 H 1.083982 0.000000 13 H 1.082856 1.815539 0.000000 14 C 1.368062 2.136543 2.142898 0.000000 15 H 2.142938 3.081716 2.499925 1.082397 0.000000 16 H 2.137929 2.480646 3.082332 1.083159 1.816235 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468917 -1.394679 0.502887 2 1 0 0.399746 -2.468635 0.387716 3 1 0 0.097957 -1.044454 1.460146 4 6 0 1.302012 -0.647451 -0.281063 5 1 0 1.909089 -1.120325 -1.052711 6 6 0 1.224598 0.776828 -0.277272 7 6 0 0.308772 1.423948 0.505550 8 1 0 1.779083 1.317441 -1.043706 9 1 0 0.133759 2.487295 0.399471 10 1 0 -0.013417 1.031540 1.464913 11 6 0 -1.497343 0.613267 -0.251099 12 1 0 -1.361907 1.176132 -1.167536 13 1 0 -2.032672 1.153939 0.519404 14 6 0 -1.434405 -0.753345 -0.252837 15 1 0 -1.907770 -1.342863 0.521745 16 1 0 -1.239171 -1.301475 -1.166440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4084056 3.8406214 2.4400462 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 144.0331953110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_tsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.000072 0.005640 0.013690 Ang= 1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112752783756 A.U. after 15 cycles NFock= 14 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 -0.005472990 0.005680239 0.005208139 2 1 -0.000312193 0.000167832 0.000127533 3 1 -0.000064630 -0.000398053 0.000405820 4 6 -0.001002924 -0.005594358 -0.002789279 5 1 -0.000325973 -0.000163116 0.000133352 6 6 -0.001849828 0.005461859 -0.003055210 7 6 -0.005943864 -0.006704601 0.005898341 8 1 -0.000300974 0.000117454 0.000088093 9 1 0.000002734 -0.000146297 0.000154205 10 1 0.000029557 0.000229804 0.000418907 11 6 0.009273997 -0.000871405 -0.004294765 12 1 -0.000870254 -0.000492453 0.000075067 13 1 -0.000114771 -0.000075634 0.000589199 14 6 0.008285966 0.002265101 -0.003547737 15 1 -0.000378673 0.000150350 0.000474802 16 1 -0.000955181 0.000373278 0.000113533 ------------------------------------------------------------------- Cartesian Forces: Max 0.009273997 RMS 0.003170520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006492007 RMS 0.001360368 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 --- -0.03209 0.00168 0.00607 0.00833 0.01051 Eigenvalues --- 0.01168 0.01325 0.01491 0.01571 0.01866 Eigenvalues --- 0.02110 0.02305 0.02610 0.02645 0.03035 Eigenvalues --- 0.03384 0.03937 0.04287 0.04632 0.05403 Eigenvalues --- 0.05831 0.06075 0.06591 0.08032 0.09121 Eigenvalues --- 0.10749 0.10971 0.12117 0.21814 0.22710 Eigenvalues --- 0.25002 0.26097 0.26432 0.27080 0.27238 Eigenvalues --- 0.27342 0.27684 0.27928 0.40094 0.60800 Eigenvalues --- 0.62258 0.69701 Eigenvectors required to have negative eigenvalues: R4 R12 D4 D18 D3 1 -0.53250 -0.50473 -0.23668 0.21186 -0.19565 D47 D21 D42 A17 R13 1 -0.17413 0.17394 0.16821 -0.16312 -0.12744 RFO step: Lambda0=2.076466018D-03 Lambda=-6.76050300D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01724184 RMS(Int)= 0.00062049 Iteration 2 RMS(Cart)= 0.00045585 RMS(Int)= 0.00034911 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00034911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04530 0.00014 0.00000 -0.00001 -0.00001 2.04529 R2 2.04982 -0.00008 0.00000 0.00151 0.00207 2.05189 R3 2.58207 0.00439 0.00000 0.02701 0.02700 2.60907 R4 4.05524 0.00649 0.00000 -0.10902 -0.10894 3.94630 R5 4.37796 0.00191 0.00000 0.02351 0.02317 4.40114 R6 2.05936 0.00002 0.00000 -0.00009 -0.00009 2.05927 R7 2.69548 -0.00232 0.00000 -0.03676 -0.03673 2.65876 R8 2.58438 0.00453 0.00000 0.02700 0.02705 2.61143 R9 2.05897 0.00002 0.00000 -0.00007 -0.00007 2.05890 R10 2.04631 0.00013 0.00000 -0.00002 -0.00002 2.04630 R11 2.05117 0.00011 0.00000 0.00079 0.00132 2.05249 R12 4.00505 0.00630 0.00000 -0.08809 -0.08801 3.91703 R13 4.35937 0.00200 0.00000 0.03440 0.03393 4.39329 R14 4.21979 0.00103 0.00000 0.09452 0.09469 4.31448 R15 2.04843 0.00028 0.00000 0.00001 0.00001 2.04844 R16 2.04630 0.00001 0.00000 0.00106 0.00103 2.04733 R17 2.58526 0.00481 0.00000 0.03040 0.03037 2.61563 R18 2.04543 0.00027 0.00000 0.00099 0.00099 2.04642 R19 2.04687 0.00027 0.00000 0.00035 0.00035 2.04722 A1 1.97406 0.00002 0.00000 0.00261 0.00142 1.97549 A2 2.11830 0.00021 0.00000 -0.01069 -0.01100 2.10729 A3 1.77459 0.00017 0.00000 0.00331 0.00330 1.77789 A4 2.13918 0.00012 0.00000 -0.01345 -0.01437 2.12481 A5 1.74700 0.00066 0.00000 -0.00024 -0.00029 1.74671 A6 2.10437 -0.00008 0.00000 -0.00884 -0.00880 2.09557 A7 2.10766 0.00059 0.00000 -0.00443 -0.00452 2.10314 A8 2.05488 -0.00038 0.00000 0.01365 0.01370 2.06858 A9 2.10639 0.00060 0.00000 -0.00395 -0.00398 2.10241 A10 2.05551 -0.00040 0.00000 0.01355 0.01356 2.06907 A11 2.10443 -0.00007 0.00000 -0.00893 -0.00892 2.09552 A12 2.11392 0.00021 0.00000 -0.00937 -0.00963 2.10429 A13 2.13369 0.00023 0.00000 -0.01131 -0.01207 2.12162 A14 1.75720 0.00059 0.00000 -0.00346 -0.00347 1.75373 A15 1.97536 -0.00004 0.00000 0.00020 -0.00065 1.97470 A16 1.77512 0.00014 0.00000 0.00271 0.00266 1.77778 A17 1.44482 0.00198 0.00000 -0.05166 -0.05160 1.39321 A18 1.56753 0.00006 0.00000 0.02693 0.02736 1.59490 A19 1.54707 -0.00045 0.00000 0.03400 0.03396 1.58103 A20 1.92128 -0.00049 0.00000 -0.00071 -0.00071 1.92057 A21 2.04246 -0.00028 0.00000 0.02507 0.02481 2.06728 A22 1.72387 -0.00004 0.00000 -0.00063 -0.00028 1.72359 A23 1.98676 -0.00016 0.00000 0.00114 0.00010 1.98686 A24 2.10817 -0.00010 0.00000 -0.00791 -0.00848 2.09969 A25 2.12048 0.00060 0.00000 -0.01565 -0.01603 2.10446 A26 1.91654 -0.00064 0.00000 0.00314 0.00306 1.91961 A27 1.54389 -0.00002 0.00000 0.02895 0.02892 1.57282 A28 1.55673 0.00008 0.00000 0.03144 0.03200 1.58873 A29 1.72644 -0.00015 0.00000 -0.00342 -0.00298 1.72346 A30 1.25739 0.00005 0.00000 0.03083 0.03110 1.28849 A31 2.02734 -0.00030 0.00000 0.03297 0.03267 2.06001 A32 2.12120 0.00043 0.00000 -0.01426 -0.01472 2.10649 A33 2.11166 -0.00012 0.00000 -0.00902 -0.00976 2.10190 A34 1.98975 -0.00010 0.00000 0.00068 -0.00038 1.98938 D1 0.01363 -0.00009 0.00000 -0.00168 -0.00177 0.01186 D2 2.95801 0.00065 0.00000 0.00209 0.00202 2.96003 D3 2.79196 0.00111 0.00000 -0.07432 -0.07423 2.71773 D4 -0.54683 0.00186 0.00000 -0.07055 -0.07045 -0.61728 D5 -1.91401 -0.00086 0.00000 -0.00116 -0.00109 -1.91511 D6 1.03038 -0.00011 0.00000 0.00261 0.00269 1.03307 D7 -3.08391 0.00031 0.00000 0.00011 0.00036 -3.08356 D8 1.05037 -0.00003 0.00000 0.00295 0.00341 1.05378 D9 -0.94001 0.00008 0.00000 0.00419 0.00429 -0.93571 D10 -0.89842 0.00084 0.00000 -0.01037 -0.01048 -0.90890 D11 -3.04732 0.00051 0.00000 -0.00752 -0.00743 -3.05475 D12 1.24549 0.00061 0.00000 -0.00628 -0.00655 1.23894 D13 -0.00700 0.00002 0.00000 0.00428 0.00430 -0.00270 D14 -2.95346 -0.00071 0.00000 0.00140 0.00137 -2.95209 D15 2.94282 0.00077 0.00000 0.00553 0.00559 2.94841 D16 -0.00363 0.00005 0.00000 0.00265 0.00266 -0.00097 D17 -2.96904 -0.00059 0.00000 0.00113 0.00118 -2.96786 D18 0.56343 -0.00179 0.00000 0.06492 0.06486 0.62829 D19 -1.03529 0.00010 0.00000 -0.00201 -0.00208 -1.03736 D20 -0.02807 0.00013 0.00000 0.00661 0.00668 -0.02138 D21 -2.77877 -0.00107 0.00000 0.07040 0.07036 -2.70841 D22 1.90569 0.00081 0.00000 0.00347 0.00342 1.90912 D23 -2.14564 0.00080 0.00000 -0.02635 -0.02636 -2.17199 D24 1.35868 -0.00036 0.00000 0.03458 0.03462 1.39330 D25 -1.23771 -0.00053 0.00000 -0.00238 -0.00205 -1.23976 D26 3.05851 -0.00037 0.00000 -0.00231 -0.00236 3.05615 D27 0.90808 -0.00073 0.00000 0.00050 0.00060 0.90868 D28 0.94713 -0.00003 0.00000 -0.01289 -0.01287 0.93426 D29 -1.03984 0.00013 0.00000 -0.01282 -0.01318 -1.05302 D30 3.09292 -0.00023 0.00000 -0.01001 -0.01022 3.08270 D31 -2.14463 -0.00016 0.00000 -0.01556 -0.01571 -2.16034 D32 -0.00528 -0.00008 0.00000 0.00561 0.00568 0.00040 D33 0.45659 -0.00030 0.00000 0.00336 0.00265 0.45924 D34 1.75414 -0.00034 0.00000 0.03763 0.03721 1.79135 D35 -1.77631 0.00032 0.00000 -0.03190 -0.03209 -1.80840 D36 -0.46766 0.00008 0.00000 0.00746 0.00816 -0.45950 D37 -0.00579 -0.00014 0.00000 0.00520 0.00514 -0.00065 D38 1.29176 -0.00017 0.00000 0.03948 0.03969 1.33145 D39 -2.23869 0.00048 0.00000 -0.03006 -0.02960 -2.26829 D40 1.78098 -0.00040 0.00000 0.03530 0.03557 1.81655 D41 2.24284 -0.00062 0.00000 0.03305 0.03255 2.27539 D42 -2.74279 -0.00065 0.00000 0.06732 0.06710 -2.67569 D43 0.00994 0.00000 0.00000 -0.00221 -0.00219 0.00775 D44 -1.77167 0.00054 0.00000 -0.02943 -0.02893 -1.80060 D45 -1.30981 0.00032 0.00000 -0.03169 -0.03195 -1.34176 D46 -0.01226 0.00028 0.00000 0.00259 0.00260 -0.00966 D47 2.74047 0.00093 0.00000 -0.06694 -0.06669 2.67378 Item Value Threshold Converged? Maximum Force 0.006492 0.000450 NO RMS Force 0.001360 0.000300 NO Maximum Displacement 0.060880 0.001800 NO RMS Displacement 0.017237 0.001200 NO Predicted change in Energy= 7.557117D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231916 0.190493 -0.014216 2 1 0 0.267237 1.265737 -0.132646 3 1 0 0.546826 -0.141741 0.970390 4 6 0 -0.588299 -0.580907 -0.813219 5 1 0 -1.201715 -0.110380 -1.581210 6 6 0 -0.474581 -1.983253 -0.810009 7 6 0 0.462220 -2.608278 -0.009120 8 1 0 -1.004345 -2.550368 -1.574722 9 1 0 0.663338 -3.666494 -0.120038 10 1 0 0.711994 -2.227350 0.976876 11 6 0 2.207863 -1.763851 -0.741374 12 1 0 2.121460 -2.322937 -1.666027 13 1 0 2.785993 -2.268758 0.023210 14 6 0 2.101148 -0.383851 -0.747057 15 1 0 2.585938 0.211201 0.016887 16 1 0 1.923368 0.148926 -1.673434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082323 0.000000 3 H 1.085816 1.809932 0.000000 4 C 1.380659 2.145977 2.159314 0.000000 5 H 2.145063 2.479890 3.093387 1.089718 0.000000 6 C 2.420248 3.400743 2.757582 1.406953 2.152006 7 C 2.808235 3.880885 2.655259 2.420825 3.388162 8 H 3.387601 4.273074 3.832129 2.152152 2.447967 9 H 3.882483 4.948126 3.691407 3.401167 4.273101 10 H 2.656822 3.691952 2.092149 2.757893 3.832447 11 C 2.872731 3.648970 2.884514 3.036945 3.881303 12 H 3.551928 4.320646 3.766668 3.332378 3.993257 13 H 3.545790 4.342934 3.230359 3.864492 4.809842 14 C 2.088290 2.542021 2.328982 2.697468 3.417529 15 H 2.354318 2.551623 2.278533 3.375247 4.123548 16 H 2.369756 2.522709 2.994855 2.753379 3.137179 6 7 8 9 10 6 C 0.000000 7 C 1.381909 0.000000 8 H 1.089521 2.145990 0.000000 9 H 2.145744 1.082854 2.478509 0.000000 10 H 2.158819 1.086131 3.092056 1.810171 0.000000 11 C 2.692276 2.072805 3.410477 2.528174 2.324830 12 H 2.754556 2.362168 3.135398 2.514229 2.996776 13 H 3.377441 2.348668 4.123027 2.545555 2.283126 14 C 3.032562 2.859845 3.875940 3.638158 2.881004 15 H 3.855666 3.529917 4.801001 4.330318 3.221766 16 H 3.322928 3.536533 3.983395 4.307917 3.760087 11 12 13 14 15 11 C 0.000000 12 H 1.083986 0.000000 13 H 1.083399 1.816056 0.000000 14 C 1.384132 2.145921 2.148301 0.000000 15 H 2.149124 3.077303 2.488023 1.082921 0.000000 16 H 2.146716 2.479800 3.076998 1.083343 1.816607 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433106 -1.388797 0.506186 2 1 0 0.364445 -2.462395 0.387460 3 1 0 0.113650 -1.045677 1.485580 4 6 0 1.290758 -0.645294 -0.279851 5 1 0 1.900547 -1.136251 -1.037878 6 6 0 1.223031 0.760028 -0.278779 7 6 0 0.294614 1.416021 0.506962 8 1 0 1.783184 1.308900 -1.035102 9 1 0 0.130078 2.480175 0.392611 10 1 0 0.016852 1.044229 1.488949 11 6 0 -1.465914 0.628701 -0.252768 12 1 0 -1.346551 1.183957 -1.176061 13 1 0 -2.039260 1.152860 0.502405 14 6 0 -1.404415 -0.754059 -0.256429 15 1 0 -1.920527 -1.332327 0.499846 16 1 0 -1.229497 -1.293076 -1.179736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4247433 3.9260578 2.4842993 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 144.3677485516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_tsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000321 0.002592 0.002589 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112249870080 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 1.0053 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 0.013143564 0.002256242 0.001074397 2 1 -0.000428140 0.000289100 0.000291340 3 1 -0.000999904 0.000040131 0.000634487 4 6 -0.004422298 -0.009008910 -0.005018589 5 1 -0.000584491 0.000002219 0.000404358 6 6 -0.005555151 0.008031388 -0.004923140 7 6 0.012688288 -0.000287506 0.001062458 8 1 -0.000555161 -0.000100424 0.000392751 9 1 -0.000270892 -0.000261055 0.000288361 10 1 -0.000821434 -0.000158205 0.000617982 11 6 -0.006749677 -0.012594074 0.003151686 12 1 0.000612910 0.000085796 -0.000583701 13 1 0.000984252 0.000125431 -0.000019497 14 6 -0.008800346 0.011482103 0.003355465 15 1 0.001124029 0.000041548 -0.000112130 16 1 0.000634453 0.000056215 -0.000616228 ------------------------------------------------------------------- Cartesian Forces: Max 0.013143564 RMS 0.004630432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009504228 RMS 0.001848970 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 --- -0.08103 0.00169 0.00714 0.00859 0.01048 Eigenvalues --- 0.01247 0.01391 0.01500 0.01614 0.01878 Eigenvalues --- 0.02109 0.02327 0.02613 0.02826 0.03083 Eigenvalues --- 0.03366 0.03950 0.04285 0.04767 0.05400 Eigenvalues --- 0.05817 0.06209 0.06579 0.08004 0.09133 Eigenvalues --- 0.10743 0.10972 0.12110 0.21754 0.22661 Eigenvalues --- 0.24976 0.26096 0.26427 0.27073 0.27232 Eigenvalues --- 0.27330 0.27683 0.27925 0.39495 0.60791 Eigenvalues --- 0.62224 0.68417 Eigenvectors required to have negative eigenvalues: R4 R12 D4 D3 D18 1 0.55405 0.50472 0.22518 0.20480 -0.19183 D21 A17 D47 D42 R7 1 -0.17417 0.17246 0.14936 -0.14344 0.13777 RFO step: Lambda0=1.882838560D-03 Lambda=-5.10824581D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01086926 RMS(Int)= 0.00016926 Iteration 2 RMS(Cart)= 0.00013308 RMS(Int)= 0.00009584 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04529 0.00024 0.00000 -0.00095 -0.00095 2.04435 R2 2.05189 0.00056 0.00000 -0.00078 -0.00069 2.05120 R3 2.60907 0.00850 0.00000 -0.00345 -0.00346 2.60560 R4 3.94630 -0.00630 0.00000 0.06582 0.06585 4.01215 R5 4.40114 -0.00089 0.00000 0.01068 0.01061 4.41174 R6 2.05927 0.00004 0.00000 0.00027 0.00027 2.05954 R7 2.65876 -0.00434 0.00000 0.00778 0.00779 2.66655 R8 2.61143 0.00813 0.00000 -0.00452 -0.00450 2.60693 R9 2.05890 0.00005 0.00000 0.00040 0.00040 2.05930 R10 2.04630 0.00018 0.00000 -0.00138 -0.00138 2.04491 R11 2.05249 0.00043 0.00000 -0.00089 -0.00075 2.05174 R12 3.91703 -0.00554 0.00000 0.07492 0.07494 3.99197 R13 4.39329 -0.00137 0.00000 0.01198 0.01192 4.40521 R14 4.31448 -0.00017 0.00000 -0.01308 -0.01309 4.30139 R15 2.04844 0.00040 0.00000 -0.00073 -0.00073 2.04770 R16 2.04733 0.00077 0.00000 -0.00049 -0.00050 2.04683 R17 2.61563 0.00950 0.00000 -0.00558 -0.00559 2.61004 R18 2.04642 0.00045 0.00000 -0.00041 -0.00041 2.04602 R19 2.04722 0.00045 0.00000 -0.00027 -0.00027 2.04695 A1 1.97549 0.00003 0.00000 0.00390 0.00374 1.97923 A2 2.10729 0.00004 0.00000 0.00453 0.00451 2.11180 A3 1.77789 0.00029 0.00000 0.00598 0.00596 1.78385 A4 2.12481 -0.00083 0.00000 0.00155 0.00137 2.12619 A5 1.74671 -0.00075 0.00000 -0.00533 -0.00536 1.74135 A6 2.09557 -0.00003 0.00000 0.00100 0.00099 2.09656 A7 2.10314 0.00027 0.00000 0.00554 0.00547 2.10861 A8 2.06858 -0.00020 0.00000 -0.00425 -0.00426 2.06432 A9 2.10241 0.00023 0.00000 0.00559 0.00555 2.10796 A10 2.06907 -0.00018 0.00000 -0.00426 -0.00429 2.06478 A11 2.09552 -0.00002 0.00000 0.00110 0.00107 2.09659 A12 2.10429 0.00018 0.00000 0.00642 0.00636 2.11064 A13 2.12162 -0.00050 0.00000 0.00372 0.00333 2.12495 A14 1.75373 -0.00079 0.00000 -0.00860 -0.00863 1.74510 A15 1.97470 -0.00015 0.00000 0.00347 0.00333 1.97803 A16 1.77778 0.00014 0.00000 0.00552 0.00552 1.78331 A17 1.39321 -0.00174 0.00000 0.02590 0.02598 1.41919 A18 1.59490 0.00011 0.00000 -0.02147 -0.02134 1.57356 A19 1.58103 0.00062 0.00000 -0.01510 -0.01509 1.56594 A20 1.92057 -0.00010 0.00000 -0.00172 -0.00172 1.91886 A21 2.06728 0.00043 0.00000 -0.02225 -0.02234 2.04494 A22 1.72359 -0.00038 0.00000 -0.00243 -0.00229 1.72130 A23 1.98686 0.00020 0.00000 0.00581 0.00538 1.99224 A24 2.09969 0.00003 0.00000 0.00613 0.00588 2.10557 A25 2.10446 -0.00049 0.00000 0.00515 0.00502 2.10948 A26 1.91961 0.00003 0.00000 -0.00201 -0.00203 1.91758 A27 1.57282 0.00040 0.00000 -0.00959 -0.00957 1.56325 A28 1.58873 0.00011 0.00000 -0.02102 -0.02091 1.56782 A29 1.72346 -0.00037 0.00000 -0.00095 -0.00083 1.72263 A30 1.28849 0.00039 0.00000 -0.00775 -0.00776 1.28073 A31 2.06001 0.00045 0.00000 -0.02217 -0.02223 2.03778 A32 2.10649 -0.00032 0.00000 0.00450 0.00439 2.11088 A33 2.10190 0.00000 0.00000 0.00543 0.00521 2.10711 A34 1.98938 0.00011 0.00000 0.00409 0.00382 1.99320 D1 0.01186 0.00028 0.00000 -0.00251 -0.00252 0.00934 D2 2.96003 0.00046 0.00000 0.01077 0.01080 2.97083 D3 2.71773 -0.00179 0.00000 0.02576 0.02573 2.74346 D4 -0.61728 -0.00161 0.00000 0.03904 0.03905 -0.57823 D5 -1.91511 0.00043 0.00000 -0.00801 -0.00797 -1.92308 D6 1.03307 0.00061 0.00000 0.00527 0.00535 1.03842 D7 -3.08356 -0.00006 0.00000 -0.00115 -0.00113 -3.08468 D8 1.05378 0.00011 0.00000 -0.00141 -0.00132 1.05246 D9 -0.93571 -0.00001 0.00000 -0.00509 -0.00507 -0.94079 D10 -0.90890 -0.00020 0.00000 0.00390 0.00387 -0.90503 D11 -3.05475 -0.00003 0.00000 0.00364 0.00368 -3.05108 D12 1.23894 -0.00015 0.00000 -0.00004 -0.00007 1.23887 D13 -0.00270 -0.00001 0.00000 0.00069 0.00069 -0.00201 D14 -2.95209 -0.00018 0.00000 -0.01366 -0.01366 -2.96575 D15 2.94841 0.00019 0.00000 0.01433 0.01432 2.96274 D16 -0.00097 0.00001 0.00000 -0.00003 -0.00003 -0.00101 D17 -2.96786 -0.00012 0.00000 -0.00782 -0.00783 -2.97569 D18 0.62829 0.00114 0.00000 -0.04417 -0.04419 0.58410 D19 -1.03736 -0.00042 0.00000 -0.00434 -0.00442 -1.04178 D20 -0.02138 0.00004 0.00000 0.00617 0.00621 -0.01518 D21 -2.70841 0.00130 0.00000 -0.03018 -0.03015 -2.73857 D22 1.90912 -0.00026 0.00000 0.00966 0.00962 1.91873 D23 -2.17199 -0.00048 0.00000 0.02795 0.02792 -2.14407 D24 1.39330 0.00061 0.00000 -0.00664 -0.00665 1.38666 D25 -1.23976 0.00012 0.00000 0.00447 0.00460 -1.23516 D26 3.05615 -0.00010 0.00000 -0.00040 -0.00036 3.05579 D27 0.90868 0.00018 0.00000 0.00106 0.00115 0.90983 D28 0.93426 0.00006 0.00000 0.01020 0.01022 0.94448 D29 -1.05302 -0.00016 0.00000 0.00533 0.00526 -1.04776 D30 3.08270 0.00013 0.00000 0.00679 0.00677 3.08947 D31 -2.16034 -0.00009 0.00000 0.00828 0.00808 -2.15227 D32 0.00040 0.00006 0.00000 -0.00298 -0.00299 -0.00259 D33 0.45924 0.00018 0.00000 -0.00474 -0.00484 0.45440 D34 1.79135 0.00042 0.00000 -0.01424 -0.01431 1.77703 D35 -1.80840 -0.00010 0.00000 0.02230 0.02227 -1.78613 D36 -0.45950 -0.00011 0.00000 -0.00023 -0.00011 -0.45961 D37 -0.00065 0.00001 0.00000 -0.00200 -0.00196 -0.00262 D38 1.33145 0.00025 0.00000 -0.01150 -0.01144 1.32002 D39 -2.26829 -0.00027 0.00000 0.02505 0.02515 -2.24314 D40 1.81655 0.00016 0.00000 -0.02824 -0.02823 1.78832 D41 2.27539 0.00028 0.00000 -0.03000 -0.03008 2.24531 D42 -2.67569 0.00052 0.00000 -0.03951 -0.03956 -2.71524 D43 0.00775 0.00000 0.00000 -0.00296 -0.00297 0.00478 D44 -1.80060 -0.00041 0.00000 0.01474 0.01480 -1.78580 D45 -1.34176 -0.00029 0.00000 0.01297 0.01295 -1.32881 D46 -0.00966 -0.00004 0.00000 0.00347 0.00348 -0.00618 D47 2.67378 -0.00057 0.00000 0.04001 0.04007 2.71385 Item Value Threshold Converged? Maximum Force 0.009504 0.000450 NO RMS Force 0.001849 0.000300 NO Maximum Displacement 0.042237 0.001800 NO RMS Displacement 0.010873 0.001200 NO Predicted change in Energy= 7.060382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218964 0.196286 -0.012225 2 1 0 0.247543 1.271952 -0.123857 3 1 0 0.554811 -0.145125 0.961863 4 6 0 -0.589337 -0.579776 -0.815679 5 1 0 -1.206385 -0.113759 -1.583713 6 6 0 -0.476119 -1.986296 -0.811492 7 6 0 0.447880 -2.617713 -0.004872 8 1 0 -1.010843 -2.549969 -1.575600 9 1 0 0.644464 -3.676834 -0.107862 10 1 0 0.721309 -2.222257 0.968610 11 6 0 2.229589 -1.759560 -0.747550 12 1 0 2.121983 -2.323909 -1.666307 13 1 0 2.791576 -2.271745 0.023825 14 6 0 2.123499 -0.382470 -0.750800 15 1 0 2.594654 0.214034 0.020203 16 1 0 1.926773 0.155329 -1.670255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081821 0.000000 3 H 1.085450 1.811439 0.000000 4 C 1.378826 2.146598 2.158160 0.000000 5 H 2.144136 2.482998 3.095602 1.089860 0.000000 6 C 2.426032 3.407742 2.756359 1.411076 2.153138 7 C 2.823305 3.896639 2.657010 2.426194 3.391034 8 H 3.390941 4.277636 3.830570 2.153325 2.444058 9 H 3.897596 4.964704 3.691249 3.408084 4.277765 10 H 2.657770 3.691537 2.083806 2.756670 3.830942 11 C 2.899767 3.675264 2.886758 3.056612 3.900480 12 H 3.564948 4.338536 3.756382 3.334190 3.996200 13 H 3.565222 4.364826 3.225763 3.872738 4.819208 14 C 2.123136 2.578640 2.334594 2.720776 3.442975 15 H 2.375978 2.578542 2.275231 3.386242 4.138585 16 H 2.380621 2.541261 2.983387 2.757080 3.145883 6 7 8 9 10 6 C 0.000000 7 C 1.379528 0.000000 8 H 1.089733 2.144678 0.000000 9 H 2.146793 1.082122 2.482764 0.000000 10 H 2.158304 1.085733 3.095279 1.811212 0.000000 11 C 2.715944 2.112460 3.436686 2.568610 2.331138 12 H 2.755871 2.376828 3.142281 2.538152 2.985802 13 H 3.384829 2.369268 4.134484 2.569378 2.276198 14 C 3.055153 2.891440 3.899032 3.667935 2.882244 15 H 3.868180 3.553599 4.815175 4.354135 3.216273 16 H 3.331355 3.556739 3.994645 4.332535 3.750957 11 12 13 14 15 11 C 0.000000 12 H 1.083597 0.000000 13 H 1.083135 1.818687 0.000000 14 C 1.381175 2.146471 2.148426 0.000000 15 H 2.148905 3.083648 2.493570 1.082705 0.000000 16 H 2.147064 2.486914 3.083583 1.083202 1.818560 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419753 -1.403824 0.508617 2 1 0 0.334637 -2.476589 0.397855 3 1 0 0.091032 -1.043096 1.478163 4 6 0 1.278327 -0.673835 -0.285818 5 1 0 1.878619 -1.173760 -1.045764 6 6 0 1.240979 0.736746 -0.284590 7 6 0 0.342645 1.418427 0.510020 8 1 0 1.814479 1.269454 -1.042770 9 1 0 0.204644 2.486410 0.403455 10 1 0 0.036570 1.039997 1.480548 11 6 0 -1.473588 0.656122 -0.253310 12 1 0 -1.324649 1.212224 -1.171325 13 1 0 -2.016457 1.199190 0.510595 14 6 0 -1.441784 -0.724687 -0.253721 15 1 0 -1.953663 -1.293588 0.512165 16 1 0 -1.263209 -1.273931 -1.170110 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3961293 3.8619369 2.4524668 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 144.0159596328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_tsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.000333 -0.002257 0.010518 Ang= 1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112859083678 A.U. after 14 cycles NFock= 13 Conv=0.82D-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 -0.000548482 -0.000026620 0.000245523 2 1 0.000104636 -0.000034327 -0.000011574 3 1 0.000081803 0.000016081 -0.000066958 4 6 -0.000083236 0.000848969 0.000037744 5 1 0.000048588 0.000014178 -0.000048810 6 6 0.000196717 -0.000910686 0.000170879 7 6 -0.000947935 -0.000167312 0.000316736 8 1 0.000062559 -0.000005670 -0.000058055 9 1 0.000123490 0.000096423 -0.000067841 10 1 0.000088794 0.000034644 -0.000096842 11 6 0.000943492 0.000575418 -0.000393950 12 1 -0.000159530 0.000008939 0.000112208 13 1 -0.000239262 -0.000011370 0.000017918 14 6 0.000664557 -0.000413401 -0.000262137 15 1 -0.000211338 -0.000001340 0.000046227 16 1 -0.000124852 -0.000023926 0.000058931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947935 RMS 0.000332873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000714340 RMS 0.000121022 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 --- -0.09090 0.00170 0.00746 0.00910 0.01043 Eigenvalues --- 0.01259 0.01418 0.01503 0.01642 0.01880 Eigenvalues --- 0.02110 0.02419 0.02613 0.02836 0.03230 Eigenvalues --- 0.03373 0.03986 0.04282 0.04686 0.05413 Eigenvalues --- 0.05826 0.06150 0.06595 0.08015 0.09088 Eigenvalues --- 0.10748 0.10976 0.12115 0.21788 0.22686 Eigenvalues --- 0.24987 0.26096 0.26428 0.27077 0.27234 Eigenvalues --- 0.27328 0.27684 0.27925 0.39365 0.60797 Eigenvalues --- 0.62221 0.68156 Eigenvectors required to have negative eigenvalues: R4 R12 D4 D3 D18 1 0.55209 0.51171 0.21947 0.20250 -0.18806 A17 D21 R7 D47 D42 1 0.17615 -0.17381 0.14787 0.14642 -0.14058 RFO step: Lambda0=9.009565254D-06 Lambda=-5.99464403D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00214406 RMS(Int)= 0.00000351 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04435 -0.00003 0.00000 0.00003 0.00003 2.04438 R2 2.05120 -0.00005 0.00000 0.00010 0.00011 2.05131 R3 2.60560 -0.00011 0.00000 0.00128 0.00128 2.60689 R4 4.01215 0.00037 0.00000 -0.01079 -0.01079 4.00135 R5 4.41174 0.00003 0.00000 -0.00053 -0.00053 4.41121 R6 2.05954 0.00001 0.00000 -0.00033 -0.00033 2.05921 R7 2.66655 0.00071 0.00000 0.00032 0.00032 2.66687 R8 2.60693 -0.00028 0.00000 0.00075 0.00075 2.60768 R9 2.05930 0.00001 0.00000 -0.00021 -0.00021 2.05909 R10 2.04491 -0.00007 0.00000 -0.00026 -0.00026 2.04466 R11 2.05174 -0.00005 0.00000 -0.00011 -0.00011 2.05163 R12 3.99197 0.00053 0.00000 -0.00020 -0.00020 3.99177 R13 4.40521 0.00013 0.00000 0.00347 0.00347 4.40869 R14 4.30139 -0.00002 0.00000 0.00149 0.00149 4.30288 R15 2.04770 -0.00008 0.00000 -0.00030 -0.00030 2.04740 R16 2.04683 -0.00014 0.00000 -0.00042 -0.00042 2.04641 R17 2.61004 -0.00033 0.00000 0.00100 0.00100 2.61104 R18 2.04602 -0.00006 0.00000 -0.00004 -0.00004 2.04598 R19 2.04695 -0.00004 0.00000 0.00007 0.00007 2.04703 A1 1.97923 0.00000 0.00000 -0.00051 -0.00051 1.97872 A2 2.11180 0.00000 0.00000 -0.00019 -0.00019 2.11161 A3 1.78385 -0.00010 0.00000 -0.00320 -0.00320 1.78066 A4 2.12619 0.00005 0.00000 -0.00057 -0.00058 2.12561 A5 1.74135 0.00010 0.00000 0.00169 0.00169 1.74304 A6 2.09656 0.00004 0.00000 0.00043 0.00043 2.09699 A7 2.10861 -0.00012 0.00000 -0.00180 -0.00180 2.10681 A8 2.06432 0.00007 0.00000 0.00106 0.00106 2.06538 A9 2.10796 -0.00008 0.00000 -0.00139 -0.00139 2.10657 A10 2.06478 0.00005 0.00000 0.00078 0.00078 2.06556 A11 2.09659 0.00002 0.00000 0.00038 0.00038 2.09697 A12 2.11064 -0.00003 0.00000 0.00024 0.00024 2.11088 A13 2.12495 0.00006 0.00000 -0.00039 -0.00039 2.12457 A14 1.74510 0.00008 0.00000 -0.00021 -0.00021 1.74489 A15 1.97803 0.00003 0.00000 0.00047 0.00047 1.97850 A16 1.78331 -0.00007 0.00000 -0.00256 -0.00256 1.78075 A17 1.41919 0.00015 0.00000 -0.00166 -0.00166 1.41754 A18 1.57356 -0.00004 0.00000 -0.00026 -0.00025 1.57330 A19 1.56594 -0.00008 0.00000 -0.00086 -0.00086 1.56508 A20 1.91886 0.00000 0.00000 -0.00067 -0.00067 1.91819 A21 2.04494 -0.00007 0.00000 -0.00061 -0.00061 2.04432 A22 1.72130 0.00000 0.00000 -0.00031 -0.00031 1.72099 A23 1.99224 -0.00001 0.00000 0.00066 0.00066 1.99290 A24 2.10557 0.00004 0.00000 -0.00018 -0.00018 2.10539 A25 2.10948 0.00001 0.00000 0.00030 0.00030 2.10978 A26 1.91758 0.00002 0.00000 -0.00013 -0.00013 1.91745 A27 1.56325 -0.00009 0.00000 -0.00046 -0.00045 1.56280 A28 1.56782 -0.00003 0.00000 0.00340 0.00340 1.57123 A29 1.72263 0.00003 0.00000 -0.00157 -0.00157 1.72106 A30 1.28073 -0.00007 0.00000 0.00054 0.00054 1.28127 A31 2.03778 -0.00005 0.00000 0.00393 0.00393 2.04171 A32 2.11088 0.00002 0.00000 -0.00023 -0.00023 2.11065 A33 2.10711 0.00002 0.00000 -0.00103 -0.00103 2.10608 A34 1.99320 0.00000 0.00000 0.00020 0.00020 1.99340 D1 0.00934 -0.00003 0.00000 0.00066 0.00066 0.01000 D2 2.97083 -0.00007 0.00000 -0.00124 -0.00124 2.96959 D3 2.74346 0.00012 0.00000 -0.00321 -0.00321 2.74025 D4 -0.57823 0.00008 0.00000 -0.00511 -0.00511 -0.58334 D5 -1.92308 0.00002 0.00000 0.00350 0.00350 -1.91957 D6 1.03842 -0.00002 0.00000 0.00159 0.00160 1.04002 D7 -3.08468 -0.00004 0.00000 -0.00288 -0.00288 -3.08756 D8 1.05246 -0.00003 0.00000 -0.00240 -0.00240 1.05006 D9 -0.94079 -0.00003 0.00000 -0.00257 -0.00257 -0.94336 D10 -0.90503 -0.00005 0.00000 -0.00359 -0.00359 -0.90862 D11 -3.05108 -0.00003 0.00000 -0.00311 -0.00312 -3.05419 D12 1.23887 -0.00003 0.00000 -0.00329 -0.00329 1.23558 D13 -0.00201 0.00001 0.00000 0.00143 0.00144 -0.00057 D14 -2.96575 0.00005 0.00000 0.00283 0.00283 -2.96292 D15 2.96274 -0.00004 0.00000 -0.00050 -0.00049 2.96224 D16 -0.00101 0.00001 0.00000 0.00090 0.00090 -0.00010 D17 -2.97569 0.00008 0.00000 0.00319 0.00319 -2.97250 D18 0.58410 -0.00009 0.00000 0.00215 0.00215 0.58625 D19 -1.04178 0.00005 0.00000 -0.00002 -0.00002 -1.04180 D20 -0.01518 0.00004 0.00000 0.00181 0.00181 -0.01337 D21 -2.73857 -0.00014 0.00000 0.00076 0.00076 -2.73781 D22 1.91873 0.00000 0.00000 -0.00141 -0.00141 1.91733 D23 -2.14407 0.00004 0.00000 -0.00070 -0.00070 -2.14477 D24 1.38666 -0.00011 0.00000 -0.00164 -0.00164 1.38502 D25 -1.23516 0.00004 0.00000 0.00015 0.00015 -1.23502 D26 3.05579 0.00004 0.00000 -0.00052 -0.00052 3.05527 D27 0.90983 0.00007 0.00000 -0.00032 -0.00032 0.90951 D28 0.94448 0.00001 0.00000 -0.00061 -0.00060 0.94387 D29 -1.04776 0.00002 0.00000 -0.00127 -0.00127 -1.04902 D30 3.08947 0.00004 0.00000 -0.00107 -0.00107 3.08840 D31 -2.15227 0.00004 0.00000 -0.00020 -0.00020 -2.15247 D32 -0.00259 0.00000 0.00000 0.00217 0.00217 -0.00041 D33 0.45440 -0.00002 0.00000 0.00167 0.00167 0.45607 D34 1.77703 -0.00009 0.00000 0.00139 0.00139 1.77843 D35 -1.78613 0.00001 0.00000 -0.00153 -0.00153 -1.78765 D36 -0.45961 0.00004 0.00000 0.00252 0.00252 -0.45709 D37 -0.00262 0.00002 0.00000 0.00202 0.00201 -0.00060 D38 1.32002 -0.00005 0.00000 0.00173 0.00173 1.32175 D39 -2.24314 0.00005 0.00000 -0.00119 -0.00118 -2.24433 D40 1.78832 -0.00003 0.00000 0.00130 0.00130 1.78962 D41 2.24531 -0.00005 0.00000 0.00080 0.00080 2.24611 D42 -2.71524 -0.00012 0.00000 0.00052 0.00052 -2.71473 D43 0.00478 -0.00002 0.00000 -0.00240 -0.00240 0.00238 D44 -1.78580 0.00010 0.00000 0.00357 0.00357 -1.78222 D45 -1.32881 0.00008 0.00000 0.00307 0.00307 -1.32574 D46 -0.00618 0.00001 0.00000 0.00279 0.00279 -0.00338 D47 2.71385 0.00011 0.00000 -0.00013 -0.00013 2.71372 Item Value Threshold Converged? Maximum Force 0.000714 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.010882 0.001800 NO RMS Displacement 0.002143 0.001200 NO Predicted change in Energy= 1.507814D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222077 0.193879 -0.011936 2 1 0 0.253301 1.269539 -0.123083 3 1 0 0.554372 -0.148104 0.963232 4 6 0 -0.589116 -0.579931 -0.815814 5 1 0 -1.204950 -0.112368 -1.583636 6 6 0 -0.476725 -1.986688 -0.811926 7 6 0 0.447524 -2.617323 -0.004307 8 1 0 -1.010151 -2.550450 -1.576717 9 1 0 0.646871 -3.675696 -0.108250 10 1 0 0.718714 -2.221821 0.969719 11 6 0 2.228812 -1.758783 -0.747248 12 1 0 2.121388 -2.323779 -1.665440 13 1 0 2.789966 -2.269921 0.025116 14 6 0 2.120913 -0.381308 -0.751579 15 1 0 2.592223 0.216246 0.018487 16 1 0 1.925143 0.154697 -1.672329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081837 0.000000 3 H 1.085507 1.811197 0.000000 4 C 1.379506 2.147110 2.158482 0.000000 5 H 2.144862 2.483823 3.095647 1.089687 0.000000 6 C 2.425527 3.407412 2.755856 1.411245 2.153816 7 C 2.820238 3.893523 2.654165 2.425723 3.391128 8 H 3.390910 4.278046 3.830189 2.153878 2.445862 9 H 3.894013 4.960893 3.687890 3.407649 4.278237 10 H 2.654412 3.687875 2.080230 2.755785 3.830130 11 C 2.894920 3.669190 2.885096 3.055341 3.898839 12 H 3.560907 4.333653 3.754866 3.333122 3.995191 13 H 3.558896 4.357110 3.221809 3.870584 4.816894 14 C 2.117426 2.570657 2.334312 2.718057 3.438897 15 H 2.370447 2.569051 2.275550 3.383913 4.134405 16 H 2.378839 2.537339 2.986115 2.755866 3.142718 6 7 8 9 10 6 C 0.000000 7 C 1.379923 0.000000 8 H 1.089622 2.145172 0.000000 9 H 2.147179 1.081987 2.483606 0.000000 10 H 2.158384 1.085675 3.095368 1.811333 0.000000 11 C 2.715889 2.112354 3.435934 2.566205 2.332976 12 H 2.755414 2.376416 3.140985 2.535098 2.986964 13 H 3.384100 2.368245 4.133456 2.566484 2.276988 14 C 3.054278 2.891091 3.897383 3.666014 2.883837 15 H 3.867938 3.553782 4.814186 4.352892 3.218548 16 H 3.330885 3.556649 3.992859 4.330385 3.752829 11 12 13 14 15 11 C 0.000000 12 H 1.083438 0.000000 13 H 1.082913 1.818757 0.000000 14 C 1.381701 2.146704 2.148894 0.000000 15 H 2.149223 3.083671 2.494028 1.082684 0.000000 16 H 2.146950 2.486243 3.083506 1.083239 1.818691 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398521 -1.406322 0.509601 2 1 0 0.296997 -2.477770 0.399766 3 1 0 0.077859 -1.040617 1.480045 4 6 0 1.269290 -0.690234 -0.285392 5 1 0 1.861926 -1.199644 -1.044801 6 6 0 1.250922 0.720892 -0.285105 7 6 0 0.360968 1.413666 0.510026 8 1 0 1.830078 1.246010 -1.044121 9 1 0 0.233932 2.482722 0.401963 10 1 0 0.052105 1.039453 1.481241 11 6 0 -1.464379 0.674006 -0.253549 12 1 0 -1.308285 1.228387 -1.171229 13 1 0 -1.999610 1.223261 0.511008 14 6 0 -1.448535 -0.707604 -0.254382 15 1 0 -1.968035 -1.270567 0.510730 16 1 0 -1.277689 -1.257668 -1.171796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992820 3.8657834 2.4557112 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 144.0459525364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_tsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000246 0.000170 0.006412 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860725560 A.U. after 13 cycles NFock= 12 Conv=0.59D-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 0.000121082 0.000064518 0.000012459 2 1 -0.000046153 0.000024628 0.000018224 3 1 0.000017939 -0.000006294 -0.000015951 4 6 -0.000047517 -0.000144464 -0.000054464 5 1 0.000006396 -0.000004364 -0.000005966 6 6 0.000027588 0.000063126 0.000036356 7 6 -0.000137894 -0.000032055 0.000026860 8 1 0.000005907 0.000003166 -0.000005653 9 1 0.000001507 0.000009450 -0.000001865 10 1 0.000053424 0.000001401 -0.000047890 11 6 0.000116869 0.000007230 -0.000031736 12 1 -0.000015929 0.000003438 0.000017847 13 1 -0.000041739 0.000000773 0.000004119 14 6 -0.000069073 0.000005890 0.000042264 15 1 0.000023316 -0.000001208 0.000009335 16 1 -0.000015724 0.000004764 -0.000003938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144464 RMS 0.000046899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097331 RMS 0.000018116 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 --- -0.09129 0.00108 0.00746 0.00776 0.00928 Eigenvalues --- 0.01313 0.01438 0.01498 0.01712 0.01957 Eigenvalues --- 0.02106 0.02427 0.02598 0.02812 0.03249 Eigenvalues --- 0.03425 0.04021 0.04271 0.04570 0.05415 Eigenvalues --- 0.05828 0.06065 0.06576 0.07992 0.09054 Eigenvalues --- 0.10746 0.10976 0.12113 0.21785 0.22683 Eigenvalues --- 0.24986 0.26096 0.26431 0.27076 0.27231 Eigenvalues --- 0.27325 0.27684 0.27925 0.39430 0.60810 Eigenvalues --- 0.62213 0.67987 Eigenvectors required to have negative eigenvalues: R4 R12 D4 D3 D18 1 0.55856 0.51224 0.21569 0.20094 -0.18290 A17 D21 R7 D47 D42 1 0.17467 -0.16947 0.15313 0.14189 -0.13689 RFO step: Lambda0=2.656154865D-09 Lambda=-1.03660472D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00166865 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000219 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 2.04438 0.00002 0.00000 0.00016 0.00016 2.04454 R2 2.05131 0.00000 0.00000 0.00007 0.00007 2.05138 R3 2.60689 0.00010 0.00000 0.00042 0.00042 2.60731 R4 4.00135 -0.00002 0.00000 -0.00518 -0.00518 3.99618 R5 4.41121 -0.00002 0.00000 -0.00268 -0.00268 4.40853 R6 2.05921 0.00000 0.00000 -0.00003 -0.00003 2.05918 R7 2.66687 -0.00007 0.00000 -0.00034 -0.00034 2.66653 R8 2.60768 -0.00004 0.00000 -0.00022 -0.00022 2.60745 R9 2.05909 0.00000 0.00000 0.00009 0.00009 2.05918 R10 2.04466 -0.00001 0.00000 -0.00010 -0.00010 2.04456 R11 2.05163 -0.00001 0.00000 -0.00023 -0.00022 2.05140 R12 3.99177 0.00005 0.00000 0.00463 0.00463 3.99640 R13 4.40869 -0.00001 0.00000 -0.00016 -0.00016 4.40852 R14 4.30288 -0.00002 0.00000 -0.00335 -0.00335 4.29953 R15 2.04740 -0.00002 0.00000 -0.00019 -0.00019 2.04721 R16 2.04641 -0.00002 0.00000 -0.00022 -0.00022 2.04619 R17 2.61104 0.00002 0.00000 0.00008 0.00008 2.61111 R18 2.04598 0.00002 0.00000 0.00019 0.00019 2.04617 R19 2.04703 0.00001 0.00000 0.00014 0.00014 2.04717 A1 1.97872 0.00000 0.00000 -0.00023 -0.00023 1.97849 A2 2.11161 0.00000 0.00000 -0.00044 -0.00044 2.11117 A3 1.78066 0.00003 0.00000 0.00083 0.00083 1.78149 A4 2.12561 -0.00001 0.00000 -0.00029 -0.00029 2.12532 A5 1.74304 -0.00001 0.00000 0.00064 0.00064 1.74368 A6 2.09699 0.00000 0.00000 -0.00015 -0.00015 2.09684 A7 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A8 2.06538 0.00000 0.00000 0.00011 0.00011 2.06549 A9 2.10657 0.00002 0.00000 0.00035 0.00035 2.10692 A10 2.06556 -0.00001 0.00000 -0.00012 -0.00012 2.06544 A11 2.09697 -0.00001 0.00000 -0.00019 -0.00019 2.09678 A12 2.11088 0.00000 0.00000 0.00012 0.00012 2.11101 A13 2.12457 0.00002 0.00000 0.00064 0.00064 2.12521 A14 1.74489 0.00000 0.00000 -0.00055 -0.00055 1.74435 A15 1.97850 0.00000 0.00000 0.00011 0.00011 1.97862 A16 1.78075 0.00000 0.00000 0.00054 0.00054 1.78129 A17 1.41754 0.00003 0.00000 0.00332 0.00332 1.42086 A18 1.57330 0.00000 0.00000 -0.00221 -0.00221 1.57109 A19 1.56508 0.00000 0.00000 -0.00033 -0.00033 1.56475 A20 1.91819 -0.00001 0.00000 -0.00014 -0.00015 1.91804 A21 2.04432 -0.00001 0.00000 -0.00262 -0.00262 2.04170 A22 1.72099 0.00000 0.00000 0.00138 0.00137 1.72236 A23 1.99290 -0.00001 0.00000 0.00042 0.00042 1.99332 A24 2.10539 0.00000 0.00000 0.00039 0.00039 2.10577 A25 2.10978 0.00001 0.00000 0.00028 0.00028 2.11006 A26 1.91745 0.00001 0.00000 0.00032 0.00032 1.91777 A27 1.56280 0.00000 0.00000 0.00074 0.00074 1.56354 A28 1.57123 0.00000 0.00000 0.00187 0.00188 1.57310 A29 1.72106 0.00001 0.00000 -0.00105 -0.00105 1.72001 A30 1.28127 0.00000 0.00000 0.00156 0.00156 1.28283 A31 2.04171 0.00000 0.00000 0.00250 0.00250 2.04421 A32 2.11065 0.00000 0.00000 -0.00042 -0.00042 2.11023 A33 2.10608 -0.00001 0.00000 -0.00051 -0.00052 2.10556 A34 1.99340 0.00001 0.00000 -0.00023 -0.00024 1.99317 D1 0.01000 0.00003 0.00000 0.00232 0.00232 0.01232 D2 2.96959 0.00004 0.00000 0.00204 0.00204 2.97162 D3 2.74025 0.00000 0.00000 -0.00053 -0.00053 2.73972 D4 -0.58334 0.00001 0.00000 -0.00081 -0.00081 -0.58415 D5 -1.91957 0.00000 0.00000 0.00102 0.00102 -1.91856 D6 1.04002 0.00001 0.00000 0.00074 0.00074 1.04075 D7 -3.08756 0.00001 0.00000 -0.00282 -0.00282 -3.09038 D8 1.05006 0.00001 0.00000 -0.00275 -0.00275 1.04730 D9 -0.94336 0.00000 0.00000 -0.00250 -0.00250 -0.94586 D10 -0.90862 0.00002 0.00000 -0.00276 -0.00276 -0.91138 D11 -3.05419 0.00002 0.00000 -0.00269 -0.00269 -3.05688 D12 1.23558 0.00001 0.00000 -0.00244 -0.00243 1.23315 D13 -0.00057 0.00000 0.00000 0.00127 0.00127 0.00069 D14 -2.96292 0.00000 0.00000 0.00102 0.00102 -2.96190 D15 2.96224 0.00001 0.00000 0.00097 0.00097 2.96321 D16 -0.00010 0.00001 0.00000 0.00072 0.00072 0.00061 D17 -2.97250 0.00000 0.00000 0.00090 0.00090 -2.97160 D18 0.58625 -0.00002 0.00000 -0.00166 -0.00166 0.58459 D19 -1.04180 0.00001 0.00000 0.00123 0.00123 -1.04057 D20 -0.01337 0.00000 0.00000 0.00116 0.00116 -0.01221 D21 -2.73781 -0.00002 0.00000 -0.00140 -0.00140 -2.73921 D22 1.91733 0.00001 0.00000 0.00149 0.00149 1.91882 D23 -2.14477 0.00002 0.00000 0.00299 0.00299 -2.14177 D24 1.38502 0.00000 0.00000 0.00062 0.00062 1.38564 D25 -1.23502 0.00000 0.00000 -0.00275 -0.00275 -1.23776 D26 3.05527 0.00001 0.00000 -0.00318 -0.00318 3.05209 D27 0.90951 0.00000 0.00000 -0.00332 -0.00331 0.90619 D28 0.94387 0.00000 0.00000 -0.00262 -0.00262 0.94125 D29 -1.04902 0.00001 0.00000 -0.00306 -0.00306 -1.05208 D30 3.08840 0.00000 0.00000 -0.00319 -0.00319 3.08520 D31 -2.15247 0.00000 0.00000 -0.00315 -0.00315 -2.15563 D32 -0.00041 0.00000 0.00000 0.00346 0.00346 0.00304 D33 0.45607 0.00001 0.00000 0.00320 0.00320 0.45927 D34 1.77843 0.00001 0.00000 0.00441 0.00441 1.78283 D35 -1.78765 0.00001 0.00000 0.00112 0.00112 -1.78653 D36 -0.45709 0.00000 0.00000 0.00280 0.00280 -0.45429 D37 -0.00060 0.00001 0.00000 0.00254 0.00254 0.00194 D38 1.32175 0.00001 0.00000 0.00375 0.00375 1.32550 D39 -2.24433 0.00001 0.00000 0.00046 0.00046 -2.24387 D40 1.78962 -0.00001 0.00000 0.00075 0.00075 1.79037 D41 2.24611 -0.00001 0.00000 0.00049 0.00049 2.24660 D42 -2.71473 0.00000 0.00000 0.00170 0.00170 -2.71303 D43 0.00238 0.00000 0.00000 -0.00159 -0.00159 0.00079 D44 -1.78222 0.00001 0.00000 0.00384 0.00384 -1.77839 D45 -1.32574 0.00001 0.00000 0.00358 0.00358 -1.32216 D46 -0.00338 0.00001 0.00000 0.00479 0.00479 0.00140 D47 2.71372 0.00001 0.00000 0.00150 0.00150 2.71522 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005537 0.001800 NO RMS Displacement 0.001668 0.001200 NO Predicted change in Energy=-5.169856D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223804 0.193119 -0.011893 2 1 0 0.253917 1.269023 -0.121809 3 1 0 0.555876 -0.149379 0.963211 4 6 0 -0.588635 -0.580020 -0.815539 5 1 0 -1.204494 -0.111682 -1.582850 6 6 0 -0.477163 -1.986671 -0.812211 7 6 0 0.446054 -2.618628 -0.004646 8 1 0 -1.010831 -2.549687 -1.577453 9 1 0 0.645179 -3.676883 -0.109659 10 1 0 0.718669 -2.223784 0.969115 11 6 0 2.229720 -1.757677 -0.746065 12 1 0 2.122542 -2.324509 -1.663034 13 1 0 2.789683 -2.267227 0.028046 14 6 0 2.119780 -0.380331 -0.752381 15 1 0 2.592274 0.218849 0.015835 16 1 0 1.923988 0.153673 -1.674378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081923 0.000000 3 H 1.085544 1.811163 0.000000 4 C 1.379728 2.147118 2.158544 0.000000 5 H 2.144958 2.483536 3.095602 1.089673 0.000000 6 C 2.425562 3.407445 2.755891 1.411065 2.153713 7 C 2.820526 3.894159 2.654430 2.425706 3.391137 8 H 3.390912 4.277971 3.830277 2.153683 2.445691 9 H 3.894102 4.961373 3.688131 3.407510 4.278112 10 H 2.654937 3.688606 2.080791 2.756084 3.830412 11 C 2.892804 3.668025 2.882708 3.055295 3.899145 12 H 3.559484 4.333660 3.752705 3.333462 3.996524 13 H 3.555086 4.354037 3.217097 3.869282 4.816099 14 C 2.114685 2.568937 2.332894 2.716501 3.436953 15 H 2.368772 2.567046 2.275968 3.383424 4.132855 16 H 2.378243 2.538428 2.986712 2.754847 3.141049 6 7 8 9 10 6 C 0.000000 7 C 1.379804 0.000000 8 H 1.089672 2.144991 0.000000 9 H 2.147102 1.081935 2.483417 0.000000 10 H 2.158555 1.085557 3.095545 1.811257 0.000000 11 C 2.717357 2.114805 3.437973 2.568877 2.332889 12 H 2.756175 2.376419 3.142620 2.534658 2.984831 13 H 3.384823 2.370053 4.135375 2.570018 2.275214 14 C 3.054181 2.893171 3.897124 3.668078 2.885304 15 H 3.869292 3.557802 4.815156 4.357024 3.222669 16 H 3.330155 3.557800 3.991330 4.330919 3.754084 11 12 13 14 15 11 C 0.000000 12 H 1.083336 0.000000 13 H 1.082796 1.818821 0.000000 14 C 1.381742 2.146887 2.149003 0.000000 15 H 2.149092 3.083491 2.493932 1.082785 0.000000 16 H 2.146741 2.486149 3.083575 1.083316 1.818701 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380885 -1.409638 0.510247 2 1 0 0.268356 -2.480243 0.402079 3 1 0 0.064497 -1.039441 1.480431 4 6 0 1.260987 -0.704520 -0.284661 5 1 0 1.847899 -1.221676 -1.043260 6 6 0 1.259471 0.706544 -0.285500 7 6 0 0.378416 1.410887 0.509171 8 1 0 1.844819 1.224012 -1.045091 9 1 0 0.263702 2.481128 0.399585 10 1 0 0.063839 1.041350 1.480210 11 6 0 -1.457636 0.689362 -0.252877 12 1 0 -1.295276 1.243421 -1.169542 13 1 0 -1.985699 1.243269 0.513142 14 6 0 -1.455326 -0.692376 -0.255103 15 1 0 -1.982545 -1.250656 0.508301 16 1 0 -1.290377 -1.242720 -1.173517 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991731 3.8661387 2.4556299 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 144.0467035567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_tsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000241 0.000053 0.005644 Ang= 0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860343425 A.U. after 13 cycles NFock= 12 Conv=0.55D-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 0.000043430 0.000034194 0.000011676 2 1 -0.000000298 0.000001598 -0.000007343 3 1 -0.000003133 -0.000006172 0.000008323 4 6 -0.000019600 -0.000003216 -0.000029230 5 1 -0.000001098 -0.000001211 -0.000002487 6 6 0.000023501 -0.000050311 0.000017686 7 6 -0.000024575 0.000007244 -0.000000251 8 1 -0.000004332 -0.000000791 0.000001712 9 1 0.000006705 0.000006322 0.000003366 10 1 0.000007881 0.000008014 -0.000011201 11 6 -0.000030941 -0.000031338 -0.000016694 12 1 0.000012931 0.000003484 -0.000003337 13 1 -0.000011653 -0.000005826 -0.000001939 14 6 0.000023647 0.000020526 0.000015861 15 1 -0.000000787 0.000000714 0.000013086 16 1 -0.000021677 0.000016769 0.000000772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050311 RMS 0.000016946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045293 RMS 0.000008917 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 --- -0.09249 0.00221 0.00707 0.00766 0.00932 Eigenvalues --- 0.01318 0.01460 0.01498 0.01728 0.01955 Eigenvalues --- 0.02106 0.02421 0.02593 0.02756 0.03230 Eigenvalues --- 0.03431 0.04033 0.04237 0.04430 0.05414 Eigenvalues --- 0.05827 0.05985 0.06560 0.07981 0.08990 Eigenvalues --- 0.10749 0.10975 0.12112 0.21786 0.22683 Eigenvalues --- 0.24985 0.26096 0.26432 0.27077 0.27231 Eigenvalues --- 0.27325 0.27684 0.27925 0.39477 0.60806 Eigenvalues --- 0.62214 0.67880 Eigenvectors required to have negative eigenvalues: R4 R12 D4 D3 D18 1 -0.56055 -0.51795 -0.21471 -0.19826 0.18244 A17 D21 R7 R17 D47 1 -0.17858 0.16868 -0.15059 0.13740 -0.13608 RFO step: Lambda0=1.202146861D-09 Lambda=-2.11495948D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079884 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04452 R2 2.05138 0.00001 0.00000 0.00002 0.00002 2.05140 R3 2.60731 0.00005 0.00000 0.00002 0.00002 2.60733 R4 3.99618 -0.00002 0.00000 0.00024 0.00024 3.99641 R5 4.40853 0.00000 0.00000 0.00025 0.00025 4.40878 R6 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R7 2.66653 0.00003 0.00000 0.00010 0.00010 2.66663 R8 2.60745 -0.00003 0.00000 -0.00004 -0.00004 2.60741 R9 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R10 2.04456 -0.00001 0.00000 -0.00001 -0.00001 2.04455 R11 2.05140 0.00000 0.00000 0.00001 0.00001 2.05142 R12 3.99640 0.00000 0.00000 -0.00026 -0.00026 3.99614 R13 4.40852 -0.00001 0.00000 0.00043 0.00043 4.40895 R14 4.29953 -0.00001 0.00000 0.00073 0.00073 4.30026 R15 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 R16 2.04619 0.00000 0.00000 0.00001 0.00001 2.04619 R17 2.61111 0.00003 0.00000 0.00001 0.00001 2.61112 R18 2.04617 0.00001 0.00000 0.00000 0.00000 2.04617 R19 2.04717 0.00001 0.00000 0.00001 0.00001 2.04718 A1 1.97849 0.00000 0.00000 0.00008 0.00008 1.97857 A2 2.11117 0.00001 0.00000 0.00001 0.00001 2.11118 A3 1.78149 0.00000 0.00000 -0.00026 -0.00026 1.78123 A4 2.12532 -0.00001 0.00000 -0.00005 -0.00005 2.12528 A5 1.74368 0.00000 0.00000 0.00013 0.00013 1.74381 A6 2.09684 0.00001 0.00000 0.00003 0.00003 2.09687 A7 2.10681 -0.00001 0.00000 0.00000 0.00000 2.10681 A8 2.06549 0.00000 0.00000 -0.00003 -0.00003 2.06546 A9 2.10692 0.00000 0.00000 -0.00010 -0.00010 2.10682 A10 2.06544 0.00000 0.00000 0.00003 0.00003 2.06548 A11 2.09678 0.00000 0.00000 0.00008 0.00008 2.09686 A12 2.11101 0.00000 0.00000 0.00006 0.00006 2.11107 A13 2.12521 0.00000 0.00000 -0.00010 -0.00010 2.12511 A14 1.74435 0.00000 0.00000 -0.00024 -0.00024 1.74411 A15 1.97862 0.00000 0.00000 0.00002 0.00002 1.97863 A16 1.78129 0.00000 0.00000 -0.00004 -0.00004 1.78125 A17 1.42086 0.00000 0.00000 -0.00093 -0.00093 1.41993 A18 1.57109 0.00000 0.00000 0.00083 0.00083 1.57192 A19 1.56475 0.00000 0.00000 -0.00050 -0.00050 1.56424 A20 1.91804 0.00000 0.00000 -0.00004 -0.00004 1.91800 A21 2.04170 0.00000 0.00000 0.00095 0.00095 2.04265 A22 1.72236 0.00000 0.00000 -0.00076 -0.00076 1.72161 A23 1.99332 0.00000 0.00000 -0.00009 -0.00009 1.99324 A24 2.10577 0.00001 0.00000 -0.00005 -0.00005 2.10572 A25 2.11006 -0.00001 0.00000 0.00002 0.00002 2.11009 A26 1.91777 0.00000 0.00000 0.00000 0.00000 1.91777 A27 1.56354 0.00000 0.00000 0.00038 0.00038 1.56392 A28 1.57310 -0.00001 0.00000 -0.00077 -0.00077 1.57234 A29 1.72001 0.00000 0.00000 0.00063 0.00063 1.72064 A30 1.28283 0.00000 0.00000 -0.00017 -0.00017 1.28266 A31 2.04421 -0.00001 0.00000 -0.00093 -0.00093 2.04327 A32 2.11023 0.00000 0.00000 -0.00004 -0.00004 2.11019 A33 2.10556 0.00000 0.00000 0.00015 0.00015 2.10571 A34 1.99317 0.00000 0.00000 0.00004 0.00004 1.99320 D1 0.01232 0.00000 0.00000 -0.00024 -0.00024 0.01208 D2 2.97162 0.00000 0.00000 -0.00020 -0.00020 2.97143 D3 2.73972 0.00000 0.00000 -0.00011 -0.00011 2.73961 D4 -0.58415 0.00000 0.00000 -0.00007 -0.00007 -0.58422 D5 -1.91856 0.00000 0.00000 -0.00002 -0.00002 -1.91857 D6 1.04075 0.00001 0.00000 0.00003 0.00002 1.04078 D7 -3.09038 0.00001 0.00000 0.00156 0.00156 -3.08883 D8 1.04730 0.00000 0.00000 0.00144 0.00144 1.04874 D9 -0.94586 0.00001 0.00000 0.00140 0.00140 -0.94446 D10 -0.91138 0.00001 0.00000 0.00152 0.00152 -0.90986 D11 -3.05688 0.00001 0.00000 0.00140 0.00140 -3.05548 D12 1.23315 0.00001 0.00000 0.00136 0.00136 1.23451 D13 0.00069 -0.00001 0.00000 -0.00045 -0.00045 0.00024 D14 -2.96190 0.00000 0.00000 -0.00048 -0.00048 -2.96238 D15 2.96321 0.00000 0.00000 -0.00040 -0.00040 2.96281 D16 0.00061 0.00000 0.00000 -0.00043 -0.00043 0.00018 D17 -2.97160 0.00001 0.00000 0.00002 0.00002 -2.97158 D18 0.58459 0.00000 0.00000 0.00008 0.00008 0.58467 D19 -1.04057 0.00000 0.00000 -0.00017 -0.00017 -1.04074 D20 -0.01221 0.00000 0.00000 0.00005 0.00005 -0.01216 D21 -2.73921 0.00000 0.00000 0.00011 0.00011 -2.73910 D22 1.91882 0.00000 0.00000 -0.00014 -0.00014 1.91867 D23 -2.14177 0.00000 0.00000 -0.00042 -0.00042 -2.14219 D24 1.38564 0.00000 0.00000 -0.00038 -0.00038 1.38526 D25 -1.23776 0.00001 0.00000 0.00144 0.00144 -1.23632 D26 3.05209 0.00001 0.00000 0.00153 0.00153 3.05363 D27 0.90619 0.00002 0.00000 0.00173 0.00173 0.90792 D28 0.94125 0.00000 0.00000 0.00140 0.00140 0.94265 D29 -1.05208 0.00000 0.00000 0.00150 0.00150 -1.05059 D30 3.08520 0.00001 0.00000 0.00169 0.00169 3.08690 D31 -2.15563 0.00001 0.00000 0.00172 0.00172 -2.15391 D32 0.00304 -0.00001 0.00000 -0.00190 -0.00190 0.00114 D33 0.45927 0.00000 0.00000 -0.00161 -0.00161 0.45767 D34 1.78283 -0.00001 0.00000 -0.00144 -0.00144 1.78139 D35 -1.78653 0.00000 0.00000 -0.00101 -0.00101 -1.78754 D36 -0.45429 0.00000 0.00000 -0.00149 -0.00149 -0.45578 D37 0.00194 0.00000 0.00000 -0.00119 -0.00119 0.00075 D38 1.32550 0.00000 0.00000 -0.00103 -0.00102 1.32448 D39 -2.24387 0.00001 0.00000 -0.00060 -0.00060 -2.24446 D40 1.79037 0.00000 0.00000 -0.00091 -0.00091 1.78946 D41 2.24660 0.00000 0.00000 -0.00061 -0.00061 2.24599 D42 -2.71303 0.00000 0.00000 -0.00045 -0.00045 -2.71348 D43 0.00079 0.00001 0.00000 -0.00002 -0.00002 0.00077 D44 -1.77839 0.00000 0.00000 -0.00125 -0.00125 -1.77964 D45 -1.32216 0.00000 0.00000 -0.00095 -0.00095 -1.32311 D46 0.00140 0.00000 0.00000 -0.00079 -0.00079 0.00062 D47 2.71522 0.00001 0.00000 -0.00036 -0.00036 2.71486 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002737 0.001800 NO RMS Displacement 0.000799 0.001200 YES Predicted change in Energy=-1.051452D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223620 0.193218 -0.012210 2 1 0 0.253915 1.269058 -0.122625 3 1 0 0.555310 -0.148944 0.963157 4 6 0 -0.588576 -0.580219 -0.815834 5 1 0 -1.204229 -0.112188 -1.583492 6 6 0 -0.477110 -1.986922 -0.811954 7 6 0 0.446239 -2.618422 -0.004221 8 1 0 -1.010892 -2.550270 -1.576863 9 1 0 0.645485 -3.676699 -0.108723 10 1 0 0.718828 -2.223052 0.969341 11 6 0 2.229394 -1.757747 -0.746791 12 1 0 2.121871 -2.323614 -1.664316 13 1 0 2.789465 -2.268280 0.026598 14 6 0 2.120056 -0.380343 -0.751791 15 1 0 2.592558 0.217843 0.017199 16 1 0 1.924428 0.154770 -1.673186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081916 0.000000 3 H 1.085557 1.811213 0.000000 4 C 1.379739 2.147128 2.158537 0.000000 5 H 2.144983 2.483578 3.095601 1.089669 0.000000 6 C 2.425618 3.407489 2.755916 1.411118 2.153741 7 C 2.820451 3.894035 2.654437 2.425660 3.391068 8 H 3.391000 4.278062 3.830281 2.153744 2.445744 9 H 3.894039 4.961254 3.688104 3.407507 4.278098 10 H 2.654625 3.688274 2.080553 2.755913 3.830254 11 C 2.892923 3.667921 2.883526 3.054880 3.898422 12 H 3.559109 4.332824 3.753254 3.332547 3.994982 13 H 3.555846 4.354773 3.218723 3.869161 4.815674 14 C 2.114811 2.568824 2.333028 2.716752 3.437224 15 H 2.369249 2.567850 2.275906 3.383853 4.133609 16 H 2.377619 2.537025 2.986140 2.755078 3.141307 6 7 8 9 10 6 C 0.000000 7 C 1.379781 0.000000 8 H 1.089665 2.145012 0.000000 9 H 2.147114 1.081929 2.483518 0.000000 10 H 2.158480 1.085562 3.095505 1.811268 0.000000 11 C 2.716970 2.114666 3.437523 2.568711 2.333115 12 H 2.755827 2.377093 3.142168 2.535828 2.985765 13 H 3.384205 2.369443 4.134406 2.568776 2.275599 14 C 3.054503 2.893013 3.897713 3.667951 2.884669 15 H 3.869282 3.556901 4.815426 4.355962 3.221088 16 H 3.331059 3.558241 3.992821 4.331673 3.753726 11 12 13 14 15 11 C 0.000000 12 H 1.083338 0.000000 13 H 1.082799 1.818773 0.000000 14 C 1.381746 2.146861 2.149024 0.000000 15 H 2.149075 3.083512 2.493926 1.082787 0.000000 16 H 2.146843 2.486252 3.083622 1.083322 1.818730 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380352 -1.409960 0.509968 2 1 0 0.267090 -2.480433 0.401334 3 1 0 0.064541 -1.039934 1.480420 4 6 0 1.260575 -0.705010 -0.284973 5 1 0 1.847013 -1.222172 -1.043928 6 6 0 1.259798 0.706108 -0.285302 7 6 0 0.378969 1.410490 0.509546 8 1 0 1.845524 1.223572 -1.044595 9 1 0 0.264684 2.480820 0.400443 10 1 0 0.064222 1.040619 1.480409 11 6 0 -1.456940 0.690132 -0.253561 12 1 0 -1.294048 1.243089 -1.170798 13 1 0 -1.984709 1.245323 0.511735 14 6 0 -1.455973 -0.691614 -0.254437 15 1 0 -1.983396 -1.248602 0.509773 16 1 0 -1.291601 -1.243162 -1.172240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991427 3.8662117 2.4557228 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 144.0470846557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_tsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 -0.000012 0.000252 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860215142 A.U. after 10 cycles NFock= 9 Conv=0.98D-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 0.000034258 0.000020244 0.000005678 2 1 -0.000007583 0.000004274 0.000000377 3 1 0.000001207 -0.000002983 -0.000002325 4 6 -0.000015402 -0.000032086 -0.000016108 5 1 -0.000000378 -0.000000955 -0.000000667 6 6 -0.000001664 0.000012808 0.000003128 7 6 -0.000010130 -0.000004533 0.000000416 8 1 0.000000799 0.000001614 -0.000002072 9 1 0.000002947 0.000002301 0.000002701 10 1 0.000019439 0.000004451 -0.000010576 11 6 -0.000002876 -0.000022679 -0.000000995 12 1 -0.000006678 -0.000000892 0.000003075 13 1 -0.000001154 -0.000001827 -0.000000081 14 6 -0.000006028 0.000015819 0.000012105 15 1 -0.000006617 0.000000155 0.000009090 16 1 -0.000000141 0.000004290 -0.000003746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034258 RMS 0.000010457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029039 RMS 0.000004674 Search for a saddle point. Step number 7 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 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09347 0.00147 0.00650 0.00764 0.00931 Eigenvalues --- 0.01318 0.01468 0.01521 0.01753 0.01975 Eigenvalues --- 0.02097 0.02419 0.02595 0.02705 0.03187 Eigenvalues --- 0.03432 0.04031 0.04167 0.04362 0.05413 Eigenvalues --- 0.05826 0.05917 0.06554 0.07970 0.08957 Eigenvalues --- 0.10748 0.10974 0.12111 0.21786 0.22683 Eigenvalues --- 0.24985 0.26096 0.26433 0.27077 0.27231 Eigenvalues --- 0.27325 0.27684 0.27923 0.39505 0.60793 Eigenvalues --- 0.62215 0.67846 Eigenvectors required to have negative eigenvalues: R4 R12 D4 D3 A17 1 -0.56473 -0.52086 -0.21260 -0.19619 -0.18128 D18 D21 R7 R17 D47 1 0.17920 0.16573 -0.15200 0.13883 -0.13262 RFO step: Lambda0=1.513987158D-09 Lambda=-6.16726857D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051650 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 R2 2.05140 0.00000 0.00000 -0.00001 -0.00001 2.05140 R3 2.60733 0.00003 0.00000 0.00002 0.00002 2.60735 R4 3.99641 -0.00001 0.00000 0.00007 0.00007 3.99648 R5 4.40878 0.00000 0.00000 -0.00033 -0.00033 4.40845 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.66663 -0.00001 0.00000 -0.00002 -0.00002 2.66660 R8 2.60741 0.00000 0.00000 -0.00002 -0.00002 2.60739 R9 2.05917 0.00000 0.00000 0.00001 0.00001 2.05917 R10 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R11 2.05142 0.00000 0.00000 0.00001 0.00001 2.05142 R12 3.99614 0.00000 0.00000 -0.00006 -0.00006 3.99608 R13 4.40895 -0.00001 0.00000 -0.00022 -0.00022 4.40873 R14 4.30026 -0.00001 0.00000 0.00037 0.00037 4.30063 R15 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04721 R16 2.04619 0.00000 0.00000 0.00001 0.00001 2.04620 R17 2.61112 0.00002 0.00000 0.00001 0.00001 2.61113 R18 2.04617 0.00000 0.00000 0.00000 0.00000 2.04618 R19 2.04718 0.00001 0.00000 0.00001 0.00001 2.04719 A1 1.97857 0.00000 0.00000 0.00005 0.00005 1.97862 A2 2.11118 0.00000 0.00000 -0.00006 -0.00006 2.11112 A3 1.78123 0.00001 0.00000 0.00018 0.00018 1.78141 A4 2.12528 0.00000 0.00000 -0.00004 -0.00004 2.12524 A5 1.74381 0.00000 0.00000 0.00015 0.00015 1.74396 A6 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09685 A7 2.10681 0.00000 0.00000 0.00003 0.00003 2.10684 A8 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06546 A9 2.10682 0.00000 0.00000 0.00001 0.00001 2.10682 A10 2.06548 0.00000 0.00000 -0.00001 -0.00001 2.06547 A11 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A12 2.11107 0.00000 0.00000 0.00005 0.00005 2.11112 A13 2.12511 0.00000 0.00000 0.00004 0.00004 2.12515 A14 1.74411 0.00000 0.00000 -0.00008 -0.00008 1.74403 A15 1.97863 0.00000 0.00000 -0.00002 -0.00002 1.97861 A16 1.78125 0.00000 0.00000 0.00000 0.00000 1.78124 A17 1.41993 0.00000 0.00000 -0.00026 -0.00026 1.41967 A18 1.57192 0.00000 0.00000 0.00022 0.00022 1.57214 A19 1.56424 0.00000 0.00000 -0.00007 -0.00007 1.56417 A20 1.91800 0.00000 0.00000 -0.00016 -0.00016 1.91784 A21 2.04265 0.00000 0.00000 0.00035 0.00035 2.04300 A22 1.72161 0.00000 0.00000 -0.00056 -0.00056 1.72105 A23 1.99324 0.00000 0.00000 -0.00004 -0.00004 1.99319 A24 2.10572 0.00000 0.00000 0.00001 0.00001 2.10573 A25 2.11009 0.00000 0.00000 0.00004 0.00004 2.11013 A26 1.91777 0.00000 0.00000 0.00018 0.00018 1.91795 A27 1.56392 0.00000 0.00000 0.00007 0.00007 1.56398 A28 1.57234 0.00000 0.00000 -0.00034 -0.00034 1.57200 A29 1.72064 0.00000 0.00000 0.00056 0.00056 1.72120 A30 1.28266 0.00000 0.00000 -0.00033 -0.00033 1.28233 A31 2.04327 0.00000 0.00000 -0.00041 -0.00041 2.04287 A32 2.11019 0.00000 0.00000 -0.00004 -0.00004 2.11015 A33 2.10571 0.00000 0.00000 0.00002 0.00002 2.10573 A34 1.99320 0.00000 0.00000 0.00005 0.00005 1.99325 D1 0.01208 0.00000 0.00000 0.00003 0.00003 0.01211 D2 2.97143 0.00001 0.00000 0.00010 0.00010 2.97153 D3 2.73961 0.00000 0.00000 -0.00010 -0.00010 2.73951 D4 -0.58422 0.00000 0.00000 -0.00003 -0.00003 -0.58425 D5 -1.91857 0.00000 0.00000 -0.00027 -0.00027 -1.91884 D6 1.04078 0.00000 0.00000 -0.00019 -0.00019 1.04058 D7 -3.08883 0.00000 0.00000 0.00102 0.00102 -3.08781 D8 1.04874 0.00000 0.00000 0.00099 0.00099 1.04973 D9 -0.94446 0.00000 0.00000 0.00093 0.00093 -0.94353 D10 -0.90986 0.00001 0.00000 0.00107 0.00107 -0.90878 D11 -3.05548 0.00000 0.00000 0.00104 0.00104 -3.05443 D12 1.23451 0.00000 0.00000 0.00099 0.00099 1.23550 D13 0.00024 0.00000 0.00000 -0.00017 -0.00017 0.00007 D14 -2.96238 0.00000 0.00000 -0.00017 -0.00017 -2.96255 D15 2.96281 0.00000 0.00000 -0.00010 -0.00010 2.96270 D16 0.00018 0.00000 0.00000 -0.00010 -0.00010 0.00009 D17 -2.97158 0.00000 0.00000 -0.00006 -0.00006 -2.97164 D18 0.58467 0.00000 0.00000 -0.00025 -0.00025 0.58442 D19 -1.04074 0.00000 0.00000 -0.00010 -0.00010 -1.04084 D20 -0.01216 0.00000 0.00000 -0.00007 -0.00007 -0.01223 D21 -2.73910 0.00000 0.00000 -0.00026 -0.00026 -2.73936 D22 1.91867 0.00000 0.00000 -0.00011 -0.00011 1.91856 D23 -2.14219 0.00000 0.00000 -0.00013 -0.00013 -2.14232 D24 1.38526 0.00000 0.00000 -0.00032 -0.00032 1.38495 D25 -1.23632 0.00000 0.00000 0.00091 0.00091 -1.23541 D26 3.05363 0.00000 0.00000 0.00096 0.00096 3.05458 D27 0.90792 0.00000 0.00000 0.00098 0.00098 0.90890 D28 0.94265 0.00000 0.00000 0.00094 0.00094 0.94359 D29 -1.05059 0.00000 0.00000 0.00098 0.00098 -1.04961 D30 3.08690 0.00000 0.00000 0.00100 0.00100 3.08790 D31 -2.15391 0.00000 0.00000 0.00093 0.00093 -2.15297 D32 0.00114 0.00000 0.00000 -0.00119 -0.00119 -0.00005 D33 0.45767 0.00000 0.00000 -0.00093 -0.00093 0.45674 D34 1.78139 0.00000 0.00000 -0.00100 -0.00100 1.78040 D35 -1.78754 0.00000 0.00000 -0.00089 -0.00089 -1.78844 D36 -0.45578 0.00000 0.00000 -0.00100 -0.00100 -0.45677 D37 0.00075 0.00000 0.00000 -0.00074 -0.00074 0.00001 D38 1.32448 0.00000 0.00000 -0.00081 -0.00081 1.32367 D39 -2.24446 0.00000 0.00000 -0.00070 -0.00070 -2.24516 D40 1.78946 0.00000 0.00000 -0.00101 -0.00101 1.78844 D41 2.24599 0.00000 0.00000 -0.00076 -0.00076 2.24522 D42 -2.71348 0.00000 0.00000 -0.00082 -0.00082 -2.71430 D43 0.00077 0.00000 0.00000 -0.00072 -0.00072 0.00005 D44 -1.77964 0.00000 0.00000 -0.00100 -0.00100 -1.78064 D45 -1.32311 0.00000 0.00000 -0.00075 -0.00075 -1.32386 D46 0.00062 0.00000 0.00000 -0.00081 -0.00081 -0.00020 D47 2.71486 0.00000 0.00000 -0.00071 -0.00071 2.71415 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001988 0.001800 NO RMS Displacement 0.000516 0.001200 YES Predicted change in Energy=-3.007947D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223503 0.193359 -0.012506 2 1 0 0.253642 1.269182 -0.123175 3 1 0 0.555089 -0.148566 0.962973 4 6 0 -0.588598 -0.580329 -0.816007 5 1 0 -1.204260 -0.112502 -1.583784 6 6 0 -0.477097 -1.987017 -0.811795 7 6 0 0.446336 -2.618298 -0.004005 8 1 0 -1.010936 -2.550556 -1.576525 9 1 0 0.645587 -3.676601 -0.108191 10 1 0 0.719210 -2.222597 0.969348 11 6 0 2.229306 -1.757844 -0.747186 12 1 0 2.121290 -2.323160 -1.664991 13 1 0 2.789603 -2.268971 0.025651 14 6 0 2.120212 -0.380415 -0.751332 15 1 0 2.592532 0.217157 0.018251 16 1 0 1.924942 0.155345 -1.672435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081920 0.000000 3 H 1.085552 1.811243 0.000000 4 C 1.379752 2.147109 2.158521 0.000000 5 H 2.144987 2.483527 3.095575 1.089671 0.000000 6 C 2.425643 3.407493 2.755923 1.411107 2.153727 7 C 2.820486 3.894077 2.654515 2.425645 3.391044 8 H 3.391028 4.278059 3.830280 2.153730 2.445718 9 H 3.894086 4.961312 3.688173 3.407509 4.278096 10 H 2.654544 3.688209 2.080524 2.755884 3.830237 11 C 2.893129 3.668178 2.883995 3.054810 3.898259 12 H 3.558816 4.332463 3.753404 3.331925 3.994106 13 H 3.556599 4.355661 3.219898 3.869385 4.815763 14 C 2.114849 2.569015 2.332854 2.716947 3.437567 15 H 2.369348 2.568495 2.275396 3.384014 4.134104 16 H 2.377331 2.536550 2.985672 2.755461 3.141895 6 7 8 9 10 6 C 0.000000 7 C 1.379771 0.000000 8 H 1.089667 2.145007 0.000000 9 H 2.147131 1.081925 2.483556 0.000000 10 H 2.158498 1.085567 3.095551 1.811254 0.000000 11 C 2.716857 2.114635 3.437349 2.568679 2.332998 12 H 2.755458 2.377278 3.141716 2.536361 2.985914 13 H 3.384101 2.369348 4.134049 2.568296 2.275795 14 C 3.054642 2.892832 3.898019 3.667833 2.883953 15 H 3.869105 3.556185 4.815447 4.355219 3.219677 16 H 3.331697 3.558515 3.993806 4.332138 3.753321 11 12 13 14 15 11 C 0.000000 12 H 1.083335 0.000000 13 H 1.082802 1.818748 0.000000 14 C 1.381749 2.146866 2.149054 0.000000 15 H 2.149059 3.083599 2.493937 1.082790 0.000000 16 H 2.146862 2.486282 3.083577 1.083329 1.818768 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381086 -1.409949 0.509691 2 1 0 0.268473 -2.480470 0.400806 3 1 0 0.065166 -1.040307 1.480249 4 6 0 1.260937 -0.704346 -0.285105 5 1 0 1.847657 -1.221043 -1.044161 6 6 0 1.259482 0.706760 -0.285106 7 6 0 0.378211 1.410535 0.509771 8 1 0 1.845067 1.224673 -1.044205 9 1 0 0.263440 2.480840 0.400977 10 1 0 0.063297 1.040216 1.480415 11 6 0 -1.457142 0.689550 -0.253995 12 1 0 -1.294022 1.241988 -1.171501 13 1 0 -1.985354 1.245112 0.510728 14 6 0 -1.455805 -0.692199 -0.254016 15 1 0 -1.982776 -1.248824 0.510775 16 1 0 -1.291569 -1.244292 -1.171524 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991628 3.8661737 2.4556693 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 144.0469329777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_tsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 0.000010 -0.000227 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860185116 A.U. after 10 cycles NFock= 9 Conv=0.61D-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 0.000006277 0.000005425 0.000004562 2 1 0.000002171 0.000000177 0.000000432 3 1 0.000001672 -0.000001021 0.000000939 4 6 -0.000006320 -0.000007338 -0.000006903 5 1 0.000001042 -0.000000548 -0.000001494 6 6 -0.000004111 0.000001861 -0.000001003 7 6 0.000002284 -0.000006392 0.000004497 8 1 0.000000187 0.000000416 -0.000000610 9 1 -0.000000452 0.000000198 0.000000432 10 1 0.000009618 0.000001199 -0.000007012 11 6 -0.000002795 -0.000009126 0.000003702 12 1 -0.000001231 0.000000412 -0.000000357 13 1 -0.000007681 0.000000068 0.000003584 14 6 0.000000087 0.000012449 -0.000002893 15 1 0.000000133 0.000000660 0.000001831 16 1 -0.000000881 0.000001558 0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012449 RMS 0.000004146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012370 RMS 0.000002111 Search for a saddle point. Step number 8 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09477 0.00160 0.00585 0.00782 0.00941 Eigenvalues --- 0.01310 0.01469 0.01531 0.01769 0.01980 Eigenvalues --- 0.02088 0.02400 0.02588 0.02616 0.03132 Eigenvalues --- 0.03447 0.03998 0.04099 0.04336 0.05412 Eigenvalues --- 0.05814 0.05878 0.06553 0.07960 0.08929 Eigenvalues --- 0.10748 0.10973 0.12109 0.21785 0.22683 Eigenvalues --- 0.24985 0.26096 0.26434 0.27076 0.27230 Eigenvalues --- 0.27325 0.27683 0.27922 0.39522 0.60781 Eigenvalues --- 0.62215 0.67808 Eigenvectors required to have negative eigenvalues: R4 R12 D4 D3 A17 1 0.57567 0.51789 0.21166 0.19504 0.17968 D18 D21 R7 R17 D47 1 -0.17289 -0.15950 0.15388 -0.14074 0.12888 RFO step: Lambda0=1.842211592D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010680 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R2 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R3 2.60735 0.00001 0.00000 0.00003 0.00003 2.60738 R4 3.99648 0.00000 0.00000 -0.00030 -0.00030 3.99618 R5 4.40845 0.00000 0.00000 0.00002 0.00002 4.40847 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.66660 0.00000 0.00000 0.00000 0.00000 2.66661 R8 2.60739 0.00000 0.00000 -0.00002 -0.00002 2.60737 R9 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R10 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 R11 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R12 3.99608 0.00000 0.00000 0.00028 0.00028 3.99636 R13 4.40873 0.00000 0.00000 -0.00014 -0.00014 4.40859 R14 4.30063 -0.00001 0.00000 -0.00049 -0.00049 4.30014 R15 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R16 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R17 2.61113 0.00001 0.00000 0.00001 0.00001 2.61113 R18 2.04618 0.00000 0.00000 0.00002 0.00002 2.04619 R19 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 A1 1.97862 0.00000 0.00000 -0.00001 -0.00001 1.97861 A2 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A3 1.78141 0.00000 0.00000 -0.00012 -0.00012 1.78129 A4 2.12524 0.00000 0.00000 -0.00003 -0.00003 2.12520 A5 1.74396 0.00000 0.00000 0.00007 0.00007 1.74402 A6 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A7 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A8 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A9 2.10682 0.00000 0.00000 0.00001 0.00001 2.10684 A10 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06546 A11 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A12 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A13 2.12515 0.00000 0.00000 0.00005 0.00005 2.12520 A14 1.74403 0.00000 0.00000 -0.00009 -0.00009 1.74395 A15 1.97861 0.00000 0.00000 0.00000 0.00000 1.97861 A16 1.78124 0.00000 0.00000 0.00013 0.00013 1.78137 A17 1.41967 0.00000 0.00000 0.00019 0.00019 1.41986 A18 1.57214 0.00000 0.00000 -0.00005 -0.00005 1.57208 A19 1.56417 0.00000 0.00000 -0.00017 -0.00017 1.56400 A20 1.91784 0.00000 0.00000 0.00008 0.00008 1.91791 A21 2.04300 0.00000 0.00000 -0.00005 -0.00005 2.04295 A22 1.72105 0.00000 0.00000 0.00007 0.00007 1.72111 A23 1.99319 0.00000 0.00000 0.00004 0.00004 1.99324 A24 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A25 2.11013 0.00000 0.00000 0.00001 0.00001 2.11014 A26 1.91795 0.00000 0.00000 -0.00007 -0.00007 1.91788 A27 1.56398 0.00000 0.00000 0.00008 0.00008 1.56406 A28 1.57200 0.00000 0.00000 0.00011 0.00011 1.57211 A29 1.72120 0.00000 0.00000 -0.00006 -0.00006 1.72114 A30 1.28233 0.00000 0.00000 0.00006 0.00006 1.28239 A31 2.04287 0.00000 0.00000 0.00011 0.00011 2.04298 A32 2.11015 0.00000 0.00000 -0.00003 -0.00003 2.11012 A33 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A34 1.99325 0.00000 0.00000 -0.00003 -0.00003 1.99323 D1 0.01211 0.00000 0.00000 0.00007 0.00007 0.01218 D2 2.97153 0.00000 0.00000 0.00005 0.00005 2.97158 D3 2.73951 0.00000 0.00000 -0.00004 -0.00004 2.73947 D4 -0.58425 0.00000 0.00000 -0.00006 -0.00006 -0.58431 D5 -1.91884 0.00000 0.00000 0.00018 0.00018 -1.91866 D6 1.04058 0.00000 0.00000 0.00016 0.00016 1.04074 D7 -3.08781 0.00000 0.00000 0.00004 0.00004 -3.08777 D8 1.04973 0.00000 0.00000 0.00005 0.00005 1.04978 D9 -0.94353 0.00000 0.00000 0.00008 0.00008 -0.94345 D10 -0.90878 0.00000 0.00000 0.00002 0.00002 -0.90876 D11 -3.05443 0.00000 0.00000 0.00003 0.00003 -3.05440 D12 1.23550 0.00000 0.00000 0.00006 0.00006 1.23556 D13 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D14 -2.96255 0.00000 0.00000 -0.00009 -0.00009 -2.96264 D15 2.96270 0.00000 0.00000 -0.00010 -0.00010 2.96260 D16 0.00009 0.00000 0.00000 -0.00012 -0.00012 -0.00003 D17 -2.97164 0.00000 0.00000 0.00005 0.00005 -2.97159 D18 0.58442 0.00000 0.00000 -0.00013 -0.00013 0.58428 D19 -1.04084 0.00000 0.00000 0.00016 0.00016 -1.04069 D20 -0.01223 0.00000 0.00000 0.00007 0.00007 -0.01217 D21 -2.73936 0.00000 0.00000 -0.00012 -0.00012 -2.73948 D22 1.91856 0.00000 0.00000 0.00017 0.00017 1.91873 D23 -2.14232 0.00000 0.00000 0.00021 0.00021 -2.14211 D24 1.38495 0.00000 0.00000 0.00003 0.00003 1.38498 D25 -1.23541 0.00000 0.00000 0.00001 0.00001 -1.23540 D26 3.05458 0.00000 0.00000 -0.00003 -0.00003 3.05455 D27 0.90890 0.00000 0.00000 0.00002 0.00002 0.90892 D28 0.94359 0.00000 0.00000 0.00004 0.00004 0.94362 D29 -1.04961 0.00000 0.00000 -0.00001 -0.00001 -1.04962 D30 3.08790 0.00000 0.00000 0.00004 0.00004 3.08794 D31 -2.15297 0.00000 0.00000 0.00003 0.00003 -2.15294 D32 -0.00005 0.00000 0.00000 -0.00005 -0.00005 -0.00010 D33 0.45674 0.00000 0.00000 -0.00005 -0.00005 0.45669 D34 1.78040 0.00000 0.00000 -0.00001 -0.00001 1.78039 D35 -1.78844 0.00000 0.00000 -0.00015 -0.00015 -1.78858 D36 -0.45677 0.00000 0.00000 -0.00006 -0.00006 -0.45684 D37 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D38 1.32367 0.00000 0.00000 -0.00002 -0.00002 1.32365 D39 -2.24516 0.00000 0.00000 -0.00016 -0.00016 -2.24532 D40 1.78844 0.00000 0.00000 -0.00006 -0.00006 1.78838 D41 2.24522 0.00000 0.00000 -0.00006 -0.00006 2.24517 D42 -2.71430 0.00000 0.00000 -0.00002 -0.00002 -2.71432 D43 0.00005 0.00000 0.00000 -0.00016 -0.00016 -0.00011 D44 -1.78064 0.00000 0.00000 0.00011 0.00011 -1.78053 D45 -1.32386 0.00000 0.00000 0.00011 0.00011 -1.32374 D46 -0.00020 0.00000 0.00000 0.00015 0.00015 -0.00005 D47 2.71415 0.00000 0.00000 0.00001 0.00001 2.71417 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000320 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-4.617203D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1148 -DE/DX = 0.0 ! ! R5 R(3,14) 2.3329 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3798 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0897 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0856 -DE/DX = 0.0 ! ! R12 R(7,11) 2.1146 -DE/DX = 0.0 ! ! R13 R(10,11) 2.333 -DE/DX = 0.0 ! ! R14 R(10,13) 2.2758 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3665 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9581 -DE/DX = 0.0 ! ! A3 A(2,1,14) 102.0673 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.767 -DE/DX = 0.0 ! ! A5 A(4,1,14) 99.9213 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.1409 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.7133 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.3419 -DE/DX = 0.0 ! ! A9 A(4,6,7) 120.7121 -DE/DX = 0.0 ! ! A10 A(4,6,8) 118.3425 -DE/DX = 0.0 ! ! A11 A(7,6,8) 120.1413 -DE/DX = 0.0 ! ! A12 A(6,7,9) 120.9582 -DE/DX = 0.0 ! ! A13 A(6,7,10) 121.7619 -DE/DX = 0.0 ! ! A14 A(6,7,11) 99.9257 -DE/DX = 0.0 ! ! A15 A(9,7,10) 113.366 -DE/DX = 0.0 ! ! A16 A(9,7,11) 102.0578 -DE/DX = 0.0 ! ! A17 A(7,10,13) 81.341 -DE/DX = 0.0 ! ! A18 A(7,11,12) 90.077 -DE/DX = 0.0 ! ! A19 A(7,11,13) 89.6205 -DE/DX = 0.0 ! ! A20 A(7,11,14) 109.884 -DE/DX = 0.0 ! ! A21 A(10,11,12) 117.0553 -DE/DX = 0.0 ! ! A22 A(10,11,14) 98.6089 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2016 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6495 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.9013 -DE/DX = 0.0 ! ! A26 A(1,14,11) 109.8903 -DE/DX = 0.0 ! ! A27 A(1,14,15) 89.6095 -DE/DX = 0.0 ! ! A28 A(1,14,16) 90.069 -DE/DX = 0.0 ! ! A29 A(3,14,11) 98.6176 -DE/DX = 0.0 ! ! A30 A(3,14,15) 73.4719 -DE/DX = 0.0 ! ! A31 A(3,14,16) 117.0476 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.9028 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6496 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.205 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.6936 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 170.2561 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 156.9625 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -33.475 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -109.9414 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 59.6211 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) -176.9184 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 60.1449 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -54.0602 -DE/DX = 0.0 ! ! D10 D(4,1,14,11) -52.0694 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) -175.0061 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) 70.7888 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) 0.004 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) -169.7415 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) 169.7503 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) 0.0049 -DE/DX = 0.0 ! ! D17 D(4,6,7,9) -170.2624 -DE/DX = 0.0 ! ! D18 D(4,6,7,10) 33.4846 -DE/DX = 0.0 ! ! D19 D(4,6,7,11) -59.6359 -DE/DX = 0.0 ! ! D20 D(8,6,7,9) -0.7009 -DE/DX = 0.0 ! ! D21 D(8,6,7,10) -156.9538 -DE/DX = 0.0 ! ! D22 D(8,6,7,11) 109.9257 -DE/DX = 0.0 ! ! D23 D(6,7,10,13) -122.7459 -DE/DX = 0.0 ! ! D24 D(9,7,10,13) 79.3516 -DE/DX = 0.0 ! ! D25 D(6,7,11,12) -70.7837 -DE/DX = 0.0 ! ! D26 D(6,7,11,13) 175.0146 -DE/DX = 0.0 ! ! D27 D(6,7,11,14) 52.0763 -DE/DX = 0.0 ! ! D28 D(9,7,11,12) 54.0636 -DE/DX = 0.0 ! ! D29 D(9,7,11,13) -60.1381 -DE/DX = 0.0 ! ! D30 D(9,7,11,14) 176.9237 -DE/DX = 0.0 ! ! D31 D(7,10,11,13) -123.3562 -DE/DX = 0.0 ! ! D32 D(7,11,14,1) -0.0026 -DE/DX = 0.0 ! ! D33 D(7,11,14,3) 26.169 -DE/DX = 0.0 ! ! D34 D(7,11,14,15) 102.0092 -DE/DX = 0.0 ! ! D35 D(7,11,14,16) -102.4699 -DE/DX = 0.0 ! ! D36 D(10,11,14,1) -26.1712 -DE/DX = 0.0 ! ! D37 D(10,11,14,3) 0.0005 -DE/DX = 0.0 ! ! D38 D(10,11,14,15) 75.8406 -DE/DX = 0.0 ! ! D39 D(10,11,14,16) -128.6384 -DE/DX = 0.0 ! ! D40 D(12,11,14,1) 102.4703 -DE/DX = 0.0 ! ! D41 D(12,11,14,3) 128.6419 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.5179 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0031 -DE/DX = 0.0 ! ! D44 D(13,11,14,1) -102.0232 -DE/DX = 0.0 ! ! D45 D(13,11,14,3) -75.8515 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -0.0114 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5096 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223503 0.193359 -0.012506 2 1 0 0.253642 1.269182 -0.123175 3 1 0 0.555089 -0.148566 0.962973 4 6 0 -0.588598 -0.580329 -0.816007 5 1 0 -1.204260 -0.112502 -1.583784 6 6 0 -0.477097 -1.987017 -0.811795 7 6 0 0.446336 -2.618298 -0.004005 8 1 0 -1.010936 -2.550556 -1.576525 9 1 0 0.645587 -3.676601 -0.108191 10 1 0 0.719210 -2.222597 0.969348 11 6 0 2.229306 -1.757844 -0.747186 12 1 0 2.121290 -2.323160 -1.664991 13 1 0 2.789603 -2.268971 0.025651 14 6 0 2.120212 -0.380415 -0.751332 15 1 0 2.592532 0.217157 0.018251 16 1 0 1.924942 0.155345 -1.672435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081920 0.000000 3 H 1.085552 1.811243 0.000000 4 C 1.379752 2.147109 2.158521 0.000000 5 H 2.144987 2.483527 3.095575 1.089671 0.000000 6 C 2.425643 3.407493 2.755923 1.411107 2.153727 7 C 2.820486 3.894077 2.654515 2.425645 3.391044 8 H 3.391028 4.278059 3.830280 2.153730 2.445718 9 H 3.894086 4.961312 3.688173 3.407509 4.278096 10 H 2.654544 3.688209 2.080524 2.755884 3.830237 11 C 2.893129 3.668178 2.883995 3.054810 3.898259 12 H 3.558816 4.332463 3.753404 3.331925 3.994106 13 H 3.556599 4.355661 3.219898 3.869385 4.815763 14 C 2.114849 2.569015 2.332854 2.716947 3.437567 15 H 2.369348 2.568495 2.275396 3.384014 4.134104 16 H 2.377331 2.536550 2.985672 2.755461 3.141895 6 7 8 9 10 6 C 0.000000 7 C 1.379771 0.000000 8 H 1.089667 2.145007 0.000000 9 H 2.147131 1.081925 2.483556 0.000000 10 H 2.158498 1.085567 3.095551 1.811254 0.000000 11 C 2.716857 2.114635 3.437349 2.568679 2.332998 12 H 2.755458 2.377278 3.141716 2.536361 2.985914 13 H 3.384101 2.369348 4.134049 2.568296 2.275795 14 C 3.054642 2.892832 3.898019 3.667833 2.883953 15 H 3.869105 3.556185 4.815447 4.355219 3.219677 16 H 3.331697 3.558515 3.993806 4.332138 3.753321 11 12 13 14 15 11 C 0.000000 12 H 1.083335 0.000000 13 H 1.082802 1.818748 0.000000 14 C 1.381749 2.146866 2.149054 0.000000 15 H 2.149059 3.083599 2.493937 1.082790 0.000000 16 H 2.146862 2.486282 3.083577 1.083329 1.818768 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381086 -1.409949 0.509691 2 1 0 0.268473 -2.480470 0.400806 3 1 0 0.065166 -1.040307 1.480249 4 6 0 1.260937 -0.704346 -0.285105 5 1 0 1.847657 -1.221043 -1.044161 6 6 0 1.259482 0.706760 -0.285106 7 6 0 0.378211 1.410535 0.509771 8 1 0 1.845067 1.224673 -1.044205 9 1 0 0.263440 2.480840 0.400977 10 1 0 0.063297 1.040216 1.480415 11 6 0 -1.457142 0.689550 -0.253995 12 1 0 -1.294022 1.241988 -1.171501 13 1 0 -1.985354 1.245112 0.510728 14 6 0 -1.455805 -0.692199 -0.254016 15 1 0 -1.982776 -1.248824 0.510775 16 1 0 -1.291569 -1.244292 -1.171524 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991628 3.8661737 2.4556693 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34935 -0.08945 -0.47056 0.36868 0.04134 2 1PX 0.04138 -0.11779 -0.05601 -0.05840 0.16474 3 1PY 0.09850 -0.03993 0.01107 -0.08501 0.02321 4 1PZ -0.05785 0.03549 0.05756 0.12103 -0.05069 5 2 H 1S 0.12144 -0.01636 -0.22680 0.21652 -0.00733 6 3 H 1S 0.16152 -0.00780 -0.17524 0.23629 -0.03398 7 4 C 1S 0.42078 -0.30407 -0.28777 -0.26962 0.18318 8 1PX -0.08925 -0.01575 0.08291 -0.14968 0.01616 9 1PY 0.06842 -0.06939 0.20476 -0.20411 -0.12113 10 1PZ 0.05900 -0.01164 -0.06470 0.17739 0.00870 11 5 H 1S 0.13872 -0.12365 -0.13516 -0.18306 0.11911 12 6 C 1S 0.42078 -0.30392 0.28792 -0.26963 -0.18317 13 1PX -0.08911 -0.01594 -0.08331 -0.15009 -0.01590 14 1PY -0.06861 0.06947 0.20455 0.20379 -0.12113 15 1PZ 0.05900 -0.01161 0.06471 0.17739 -0.00872 16 7 C 1S 0.34937 -0.08919 0.47060 0.36868 -0.04133 17 1PX 0.04157 -0.11786 0.05605 -0.05855 -0.16479 18 1PY -0.09841 0.03970 0.01118 0.08489 0.02293 19 1PZ -0.05786 0.03544 -0.05758 0.12104 0.05065 20 8 H 1S 0.13872 -0.12358 0.13522 -0.18306 -0.11908 21 9 H 1S 0.12145 -0.01623 0.22681 0.21652 0.00738 22 10 H 1S 0.16152 -0.00773 0.17524 0.23629 0.03392 23 11 C 1S 0.27703 0.50622 0.11921 -0.12797 0.40901 24 1PX 0.04599 -0.04471 0.03276 0.05730 -0.03724 25 1PY -0.06281 -0.14405 0.08523 0.08320 0.27841 26 1PZ 0.01255 -0.00510 0.01093 0.06219 -0.00321 27 12 H 1S 0.11892 0.19666 0.08202 -0.05940 0.27197 28 13 H 1S 0.11319 0.21071 0.07925 -0.01904 0.28971 29 14 C 1S 0.27702 0.50616 -0.11948 -0.12799 -0.40901 30 1PX 0.04586 -0.04500 -0.03288 0.05745 0.03667 31 1PY 0.06290 0.14400 0.08509 -0.08307 0.27848 32 1PZ 0.01256 -0.00510 -0.01092 0.06219 0.00319 33 15 H 1S 0.11320 0.21067 -0.07938 -0.01904 -0.28972 34 16 H 1S 0.11892 0.19661 -0.08212 -0.05941 -0.27196 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53048 -0.51235 1 1 C 1S 0.23981 0.06008 -0.00921 -0.00422 0.02874 2 1PX -0.14979 0.01583 -0.08299 -0.24086 -0.00972 3 1PY -0.11936 -0.34620 -0.09879 -0.04839 -0.04943 4 1PZ 0.25301 -0.15538 0.15883 0.30687 0.14772 5 2 H 1S 0.18744 0.26312 0.05770 0.03524 0.03416 6 3 H 1S 0.24392 -0.14807 0.10465 0.23690 0.10511 7 4 C 1S -0.28061 0.00138 0.02505 -0.01988 -0.01982 8 1PX -0.07063 0.13054 0.20760 0.18622 0.14041 9 1PY 0.16655 -0.29710 0.03823 0.28628 -0.05520 10 1PZ 0.11738 -0.23168 -0.13228 -0.16012 -0.07097 11 5 H 1S -0.25960 0.24394 0.13828 0.04725 0.10232 12 6 C 1S 0.28062 0.00136 0.02507 -0.01991 -0.01972 13 1PX 0.07028 0.12992 0.20768 0.18680 0.14008 14 1PY 0.16673 0.29736 -0.03780 -0.28591 0.05548 15 1PZ -0.11744 -0.23166 -0.13229 -0.16013 -0.07070 16 7 C 1S -0.23980 0.06012 -0.00922 -0.00422 0.02880 17 1PX 0.14998 0.01511 -0.08317 -0.24091 -0.00970 18 1PY -0.11899 0.34626 0.09862 0.04796 0.04864 19 1PZ -0.25307 -0.15533 0.15884 0.30687 0.14791 20 8 H 1S 0.25964 0.24392 0.13828 0.04722 0.10215 21 9 H 1S -0.18740 0.26315 0.05770 0.03530 0.03361 22 10 H 1S -0.24395 -0.14803 0.10463 0.23686 0.10541 23 11 C 1S 0.14376 0.01029 -0.00304 -0.02073 0.02211 24 1PX -0.03193 -0.00568 -0.20029 0.10965 0.11627 25 1PY 0.09362 0.09570 0.04444 0.19084 -0.56129 26 1PZ -0.04974 -0.13623 0.42617 -0.22201 -0.02983 27 12 H 1S 0.12473 0.11908 -0.24209 0.19872 -0.17011 28 13 H 1S 0.07764 -0.02117 0.28216 -0.07458 -0.25517 29 14 C 1S -0.14377 0.01038 -0.00305 -0.02074 0.02206 30 1PX 0.03174 -0.00553 -0.20019 0.11004 0.11516 31 1PY 0.09366 -0.09576 -0.04484 -0.19061 0.56153 32 1PZ 0.04968 -0.13625 0.42619 -0.22201 -0.02990 33 15 H 1S -0.07765 -0.02112 0.28217 -0.07458 -0.25522 34 16 H 1S -0.12470 0.11915 -0.24211 0.19871 -0.17007 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.05076 -0.00688 -0.05270 0.00573 -0.01051 2 1PX 0.08699 0.31312 -0.11305 0.07456 -0.10604 3 1PY 0.48475 0.04672 0.01145 -0.32979 0.05685 4 1PZ 0.11771 0.22554 0.29529 -0.03725 0.23673 5 2 H 1S -0.34733 -0.08488 -0.05406 0.26964 -0.06261 6 3 H 1S 0.18674 0.09079 0.20072 -0.15841 0.18451 7 4 C 1S 0.06365 0.02292 0.06563 0.04698 0.02027 8 1PX -0.14271 0.28418 0.25192 0.04204 0.14714 9 1PY 0.00384 -0.18452 -0.02566 0.38709 0.00545 10 1PZ 0.20128 0.27667 -0.20602 0.19841 -0.13757 11 5 H 1S -0.12687 0.05382 0.27279 -0.22241 0.16193 12 6 C 1S -0.06369 0.02324 -0.06553 0.04695 -0.02028 13 1PX 0.14284 0.28508 -0.25044 0.04276 -0.14715 14 1PY 0.00427 0.18524 -0.02515 -0.38701 0.00531 15 1PZ -0.20143 0.27563 0.20737 0.19851 0.13753 16 7 C 1S -0.05072 -0.00718 0.05266 0.00573 0.01052 17 1PX -0.08803 0.31274 0.11453 0.07398 0.10588 18 1PY 0.48462 -0.04605 0.01139 0.33003 0.05695 19 1PZ -0.11752 0.22695 -0.29422 -0.03741 -0.23673 20 8 H 1S 0.12704 0.05516 -0.27246 -0.22253 -0.16184 21 9 H 1S 0.34736 -0.08508 0.05357 0.26972 0.06251 22 10 H 1S -0.18662 0.09176 -0.20026 -0.15855 -0.18446 23 11 C 1S -0.02235 0.01003 0.00111 0.00355 0.00033 24 1PX 0.00041 -0.30356 0.11848 -0.16835 -0.15854 25 1PY -0.00397 0.03387 0.00204 -0.10882 0.00081 26 1PZ -0.04544 -0.18894 -0.27023 -0.04929 0.37581 27 12 H 1S 0.02431 0.09123 0.19998 -0.03133 -0.27946 28 13 H 1S -0.03516 0.02551 -0.20536 -0.00883 0.28241 29 14 C 1S 0.02238 0.01005 -0.00106 0.00358 -0.00034 30 1PX -0.00014 -0.30286 -0.11985 -0.16854 0.15858 31 1PY -0.00309 -0.03446 0.00163 0.10849 0.00112 32 1PZ 0.04546 -0.19020 0.26934 -0.04934 -0.37578 33 15 H 1S 0.03476 0.02448 0.20548 -0.00887 -0.28241 34 16 H 1S -0.02461 0.09217 -0.19954 -0.03128 0.27945 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.05784 -0.04404 -0.08130 0.01814 -0.04923 2 1PX 0.46844 0.03194 0.47996 0.03068 0.34802 3 1PY -0.15989 -0.03709 -0.14424 0.00632 -0.09785 4 1PZ 0.26410 -0.04440 0.28363 0.02180 0.17988 5 2 H 1S 0.04139 0.00845 0.00709 0.00184 -0.02128 6 3 H 1S -0.00732 -0.09700 0.01196 0.07276 0.01734 7 4 C 1S -0.00044 0.00637 -0.00424 -0.01677 -0.05368 8 1PX 0.20907 0.34031 -0.22867 -0.34385 -0.30368 9 1PY -0.03521 -0.02123 0.04710 0.00897 0.00257 10 1PZ 0.25625 0.29481 -0.20880 -0.29270 -0.29852 11 5 H 1S -0.05379 -0.00628 -0.03356 0.01094 0.00100 12 6 C 1S 0.00054 0.00637 -0.00426 0.01677 0.05368 13 1PX -0.20410 0.34329 -0.22914 0.34344 0.30372 14 1PY -0.03534 0.02244 -0.04759 0.00960 0.00320 15 1PZ -0.25198 0.29842 -0.20925 0.29229 0.29852 16 7 C 1S 0.05723 -0.04489 -0.08130 -0.01828 0.04929 17 1PX -0.46757 0.03849 0.47970 -0.02979 -0.34794 18 1PY -0.16027 0.03941 0.14517 0.00652 -0.09859 19 1PZ -0.26460 -0.04062 0.28357 -0.02124 -0.17990 20 8 H 1S 0.05370 -0.00702 -0.03355 -0.01102 -0.00100 21 9 H 1S -0.04127 0.00899 0.00709 -0.00187 0.02129 22 10 H 1S 0.00592 -0.09709 0.01211 -0.07274 -0.01735 23 11 C 1S -0.02502 0.07532 0.04529 0.07018 -0.05851 24 1PX 0.22134 0.47561 0.21357 0.48725 -0.34845 25 1PY -0.02175 0.10064 0.04230 0.07082 -0.05667 26 1PZ 0.11029 0.18505 0.09067 0.19712 -0.14652 27 12 H 1S -0.07550 0.02403 0.04277 -0.03124 0.00194 28 13 H 1S -0.05211 0.01046 0.04859 -0.04304 -0.00079 29 14 C 1S 0.02609 0.07493 0.04543 -0.07006 0.05846 30 1PX -0.21455 0.47896 0.21465 -0.48704 0.34849 31 1PY -0.02365 -0.09938 -0.04200 0.06977 -0.05597 32 1PZ -0.10766 0.18656 0.09106 -0.19694 0.14646 33 15 H 1S 0.05225 0.00971 0.04850 0.04309 0.00079 34 16 H 1S 0.07585 0.02298 0.04271 0.03132 -0.00196 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.03954 -0.14399 -0.02922 -0.01866 0.14534 2 1PX 0.12978 -0.22010 -0.00108 -0.00915 0.10896 3 1PY 0.22602 -0.08952 0.00192 -0.03993 0.40411 4 1PZ -0.02698 0.31187 -0.00551 -0.01828 0.07991 5 2 H 1S 0.24691 0.04552 0.02657 -0.02818 0.29827 6 3 H 1S -0.07520 -0.20585 0.01955 0.03858 -0.28605 7 4 C 1S 0.14342 0.07208 -0.00623 0.02407 -0.24199 8 1PX 0.05652 -0.29661 0.00664 -0.00115 0.07211 9 1PY 0.56928 -0.06262 -0.03702 -0.01722 0.15079 10 1PZ -0.04734 0.29518 0.00636 0.00458 -0.06969 11 5 H 1S 0.11079 0.31075 -0.01450 -0.02076 0.16613 12 6 C 1S -0.14340 0.07219 0.00625 0.02404 -0.24200 13 1PX -0.05777 -0.29674 -0.00659 -0.00117 0.07246 14 1PY 0.56918 0.06189 -0.03702 0.01720 -0.15061 15 1PZ 0.04742 0.29522 -0.00633 0.00456 -0.06974 16 7 C 1S -0.03957 -0.14402 0.02918 -0.01860 0.14535 17 1PX -0.13030 -0.22027 0.00106 -0.00922 0.10983 18 1PY 0.22580 0.08900 0.00196 0.03992 -0.40390 19 1PZ 0.02708 0.31197 0.00550 -0.01828 0.07988 20 8 H 1S -0.11073 0.31075 0.01450 -0.02073 0.16607 21 9 H 1S -0.24692 0.04562 -0.02659 -0.02823 0.29826 22 10 H 1S 0.07516 -0.20593 -0.01951 0.03857 -0.28604 23 11 C 1S -0.01087 0.00309 -0.20514 -0.02502 0.01613 24 1PX -0.00027 0.01143 -0.06888 0.17222 0.00047 25 1PY 0.02359 0.00186 0.62744 -0.02078 0.01627 26 1PZ -0.00048 -0.00453 -0.02581 -0.39935 -0.04766 27 12 H 1S -0.00329 -0.00745 -0.16648 -0.36588 -0.06327 28 13 H 1S -0.00909 0.00537 -0.16571 0.41236 0.02794 29 14 C 1S 0.01088 0.00309 0.20518 -0.02481 0.01624 30 1PX 0.00021 0.01142 0.06745 0.17217 0.00048 31 1PY 0.02358 -0.00185 0.62754 0.02181 -0.01612 32 1PZ 0.00049 -0.00453 0.02626 -0.39926 -0.04763 33 15 H 1S 0.00907 0.00537 0.16524 0.41247 0.02791 34 16 H 1S 0.00329 -0.00747 0.16687 -0.36562 -0.06326 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.21334 0.16677 0.39967 -0.00835 -0.18665 2 1PX 0.23197 -0.01942 -0.04571 -0.01073 0.05056 3 1PY 0.03900 0.11581 -0.14259 0.01538 0.36979 4 1PZ -0.34145 0.15108 0.14482 -0.01123 0.00769 5 2 H 1S -0.14850 0.00147 -0.38431 0.00018 0.43426 6 3 H 1S 0.20148 -0.31400 -0.32128 -0.00299 0.02481 7 4 C 1S -0.35220 -0.34033 -0.00641 -0.07379 -0.15152 8 1PX 0.24865 -0.13158 0.05826 -0.04253 0.07889 9 1PY 0.03144 -0.05542 0.03318 0.00472 -0.28429 10 1PZ -0.17398 0.15568 -0.08049 0.07036 -0.10158 11 5 H 1S 0.04814 0.39986 -0.05167 0.11423 -0.11011 12 6 C 1S 0.35222 0.34029 -0.00615 0.07370 0.15127 13 1PX -0.24864 0.13163 0.05836 0.04249 -0.07838 14 1PY 0.03094 -0.05518 -0.03320 0.00475 -0.28464 15 1PZ 0.17390 -0.15561 -0.08059 -0.07033 0.10171 16 7 C 1S -0.21333 -0.16696 0.39970 0.00831 0.18657 17 1PX -0.23197 0.01918 -0.04597 0.01077 -0.05119 18 1PY 0.03844 0.11586 0.14268 0.01538 0.36972 19 1PZ 0.34144 -0.15124 0.14483 0.01117 -0.00788 20 8 H 1S -0.04826 -0.39975 -0.05188 -0.11412 0.11046 21 9 H 1S 0.14855 -0.00135 -0.38449 -0.00013 -0.43424 22 10 H 1S -0.20147 0.31424 -0.32121 0.00305 -0.02457 23 11 C 1S -0.00714 -0.08892 0.09918 0.47083 0.02674 24 1PX 0.01919 0.03847 -0.02259 -0.13199 0.00502 25 1PY 0.00768 0.02379 0.06789 -0.03121 -0.04028 26 1PZ 0.00275 -0.01450 -0.01958 0.06229 -0.02914 27 12 H 1S 0.00440 0.03594 -0.10349 -0.25307 -0.01882 28 13 H 1S 0.00312 0.07162 -0.07822 -0.40775 0.02328 29 14 C 1S 0.00713 0.08891 0.09919 -0.47077 -0.02680 30 1PX -0.01919 -0.03850 -0.02242 0.13201 -0.00494 31 1PY 0.00766 0.02373 -0.06792 -0.03099 -0.04025 32 1PZ -0.00278 0.01451 -0.01955 -0.06234 0.02915 33 15 H 1S -0.00308 -0.07161 -0.07822 0.40771 -0.02324 34 16 H 1S -0.00441 -0.03593 -0.10348 0.25298 0.01889 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S 0.09247 -0.00108 0.10159 -0.31175 2 1PX 0.12678 -0.00467 -0.04619 0.02358 3 1PY -0.14324 -0.02437 0.01122 -0.08961 4 1PZ -0.22878 -0.01037 0.05685 -0.17364 5 2 H 1S -0.19935 -0.02443 -0.06158 0.10424 6 3 H 1S 0.17206 0.01585 -0.12821 0.38446 7 4 C 1S -0.29813 0.01267 0.01749 -0.06274 8 1PX -0.06832 -0.01030 0.03845 -0.19805 9 1PY 0.24350 0.02368 -0.01491 0.05186 10 1PZ 0.12821 0.01398 -0.02853 0.26131 11 5 H 1S 0.39638 0.01088 -0.05116 0.28376 12 6 C 1S -0.29828 -0.01261 0.01761 0.06275 13 1PX -0.06782 0.01033 0.03858 0.19789 14 1PY -0.24340 0.02375 0.01497 0.05227 15 1PZ 0.12822 -0.01404 -0.02874 -0.26129 16 7 C 1S 0.09232 0.00128 0.10182 0.31161 17 1PX 0.12645 0.00461 -0.04617 -0.02330 18 1PY 0.14320 -0.02439 -0.01129 -0.08964 19 1PZ -0.22870 0.01050 0.05693 0.17356 20 8 H 1S 0.39641 -0.01101 -0.05142 -0.28374 21 9 H 1S -0.19899 0.02431 -0.06174 -0.10416 22 10 H 1S 0.17198 -0.01611 -0.12841 -0.38428 23 11 C 1S -0.04507 0.10722 -0.35931 -0.06465 24 1PX 0.00381 0.16408 0.05238 -0.01038 25 1PY -0.03316 -0.00539 -0.27287 -0.01610 26 1PZ 0.00745 -0.45107 0.04797 -0.00111 27 12 H 1S 0.04559 -0.42590 0.37467 0.05658 28 13 H 1S 0.04083 0.27137 0.33112 0.05579 29 14 C 1S -0.04500 -0.10795 -0.35913 0.06489 30 1PX 0.00372 -0.16398 0.05218 0.01038 31 1PY 0.03319 -0.00517 0.27302 -0.01627 32 1PZ 0.00746 0.45125 0.04703 0.00108 33 15 H 1S 0.04076 -0.27078 0.33173 -0.05603 34 16 H 1S 0.04557 0.42673 0.37382 -0.05683 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03116 0.98522 3 1PY -0.03052 -0.00303 1.08812 4 1PZ 0.03544 -0.02442 0.04791 1.07116 5 2 H 1S 0.55287 -0.07199 -0.80680 -0.10565 0.86534 6 3 H 1S 0.55217 -0.24710 0.30624 0.70772 -0.00634 7 4 C 1S 0.29854 0.33374 0.25646 -0.27037 -0.01343 8 1PX -0.36384 0.19710 -0.34387 0.51641 0.01603 9 1PY -0.23921 -0.30634 -0.06718 0.18130 0.00253 10 1PZ 0.25177 0.62753 0.12836 0.07685 -0.00266 11 5 H 1S -0.01270 -0.01418 -0.00703 0.02011 -0.01991 12 6 C 1S -0.00276 -0.00240 -0.01311 -0.00890 0.04892 13 1PX -0.00710 0.00219 -0.01878 -0.01477 0.00316 14 1PY 0.00747 0.02564 0.01553 -0.00071 -0.06705 15 1PZ -0.01580 -0.02080 -0.00116 -0.01489 0.00972 16 7 C 1S -0.03375 0.04142 -0.02942 0.01851 0.01343 17 1PX 0.04135 -0.22932 0.07200 -0.12792 -0.01321 18 1PY 0.02950 -0.07251 0.02696 -0.04471 -0.00997 19 1PZ 0.01849 -0.12796 0.04445 -0.11506 -0.00218 20 8 H 1S 0.03982 0.05909 0.02673 -0.02000 -0.01274 21 9 H 1S 0.01343 -0.01323 0.00995 -0.00218 0.00219 22 10 H 1S 0.00452 -0.00088 0.01641 0.00241 0.00060 23 11 C 1S -0.00427 -0.00868 -0.00409 -0.01254 0.00903 24 1PX -0.03244 0.00870 -0.00739 -0.01815 -0.00541 25 1PY -0.00095 -0.02250 0.01014 -0.01457 -0.01367 26 1PZ -0.01398 0.00304 -0.00282 -0.00979 -0.00214 27 12 H 1S 0.00882 -0.03342 0.01338 -0.01842 -0.00233 28 13 H 1S 0.00897 -0.03442 0.01414 -0.02080 -0.00197 29 14 C 1S 0.01372 -0.10902 0.04814 -0.06668 -0.00498 30 1PX 0.13452 -0.40001 0.14870 -0.22201 -0.00257 31 1PY -0.01930 0.08541 -0.01711 0.04969 -0.00106 32 1PZ 0.04803 -0.17386 0.05780 -0.09427 -0.00025 33 15 H 1S -0.00044 -0.02489 0.00037 -0.01253 0.00681 34 16 H 1S 0.00667 -0.01389 0.00270 -0.01080 0.00619 6 7 8 9 10 6 3 H 1S 0.85079 7 4 C 1S 0.00167 1.10056 8 1PX 0.02993 0.05281 1.00960 9 1PY 0.00610 -0.02893 -0.02691 0.99303 10 1PZ 0.00069 -0.03461 -0.00527 0.02304 1.05069 11 5 H 1S 0.07759 0.56720 0.42590 -0.37963 -0.56413 12 6 C 1S -0.01653 0.28490 0.01609 0.48758 0.03089 13 1PX -0.03884 0.01709 0.36982 0.01465 0.24247 14 1PY 0.01704 -0.48755 -0.01254 -0.64804 -0.01627 15 1PZ -0.03440 0.03088 0.24241 0.01677 0.31146 16 7 C 1S 0.00452 -0.00276 -0.00708 -0.00749 -0.01580 17 1PX -0.00085 -0.00243 0.00221 -0.02567 -0.02079 18 1PY -0.01641 0.01311 0.01874 0.01552 0.00111 19 1PZ 0.00242 -0.00890 -0.01476 0.00068 -0.01487 20 8 H 1S 0.00759 -0.01954 -0.00764 -0.01995 -0.01001 21 9 H 1S 0.00060 0.04892 0.00301 0.06705 0.00971 22 10 H 1S 0.04883 -0.01653 -0.03880 -0.01712 -0.03439 23 11 C 1S -0.00851 -0.00625 0.03934 -0.00575 0.02948 24 1PX -0.05382 -0.01330 0.21612 -0.02297 0.17248 25 1PY -0.00739 -0.00014 0.02954 -0.00577 0.02480 26 1PZ -0.01924 -0.00548 0.08629 -0.01100 0.06740 27 12 H 1S 0.00253 0.00161 -0.00247 -0.00099 -0.00104 28 13 H 1S 0.00585 0.00203 -0.00866 0.00211 -0.00719 29 14 C 1S 0.00531 -0.00181 0.02102 -0.00427 0.02366 30 1PX 0.02224 -0.00221 -0.00767 -0.00050 -0.01319 31 1PY 0.00137 0.00068 -0.02389 0.00596 -0.02097 32 1PZ 0.01236 0.00571 0.00273 -0.00784 0.00324 33 15 H 1S 0.00609 0.00801 0.03161 -0.00791 0.03351 34 16 H 1S 0.00105 0.00072 0.02823 -0.00426 0.02078 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10056 13 1PX -0.00768 0.05275 1.00951 14 1PY 0.01994 0.02905 0.02694 0.99314 15 1PZ -0.01000 -0.03461 -0.00519 -0.02304 1.05072 16 7 C 1S 0.03982 0.29853 -0.36434 0.23845 0.25176 17 1PX 0.05914 0.33425 0.19581 0.30687 0.62777 18 1PY -0.02662 -0.25575 0.34439 -0.06583 -0.12709 19 1PZ -0.02002 -0.27040 0.51675 -0.18026 0.07671 20 8 H 1S -0.01510 0.56720 0.42507 0.38051 -0.56415 21 9 H 1S -0.01274 -0.01343 0.01604 -0.00250 -0.00266 22 10 H 1S 0.00759 0.00167 0.02994 -0.00604 0.00069 23 11 C 1S 0.00346 -0.00181 0.02101 0.00431 0.02366 24 1PX 0.00329 -0.00221 -0.00771 0.00047 -0.01324 25 1PY 0.00007 -0.00068 0.02387 0.00601 0.02094 26 1PZ 0.00161 0.00571 0.00272 0.00784 0.00324 27 12 H 1S 0.00308 0.00072 0.02823 0.00432 0.02078 28 13 H 1S 0.00247 0.00802 0.03161 0.00798 0.03353 29 14 C 1S 0.00421 -0.00625 0.03933 0.00583 0.02948 30 1PX 0.02531 -0.01330 0.21623 0.02344 0.17259 31 1PY -0.00140 0.00011 -0.02910 -0.00579 -0.02445 32 1PZ 0.00861 -0.00548 0.08629 0.01118 0.06741 33 15 H 1S 0.00015 0.00204 -0.00865 -0.00213 -0.00719 34 16 H 1S 0.00670 0.00161 -0.00248 0.00098 -0.00104 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX -0.03122 0.98516 18 1PY 0.03045 0.00282 1.08813 19 1PZ 0.03545 -0.02434 -0.04796 1.07114 20 8 H 1S -0.01270 -0.01420 0.00700 0.02011 0.86249 21 9 H 1S 0.55286 -0.07362 0.80666 -0.10559 -0.01991 22 10 H 1S 0.55216 -0.24633 -0.30677 0.70777 0.07758 23 11 C 1S 0.01375 -0.10899 -0.04838 -0.06669 0.00421 24 1PX 0.13454 -0.39958 -0.14945 -0.22189 0.02531 25 1PY 0.01957 -0.08619 -0.01757 -0.05012 0.00145 26 1PZ 0.04808 -0.17381 -0.05816 -0.09425 0.00861 27 12 H 1S 0.00666 -0.01388 -0.00273 -0.01079 0.00670 28 13 H 1S -0.00044 -0.02489 -0.00042 -0.01252 0.00015 29 14 C 1S -0.00427 -0.00869 0.00407 -0.01254 0.00346 30 1PX -0.03244 0.00861 0.00736 -0.01818 0.00330 31 1PY 0.00089 0.02250 0.01021 0.01453 -0.00006 32 1PZ -0.01398 0.00303 0.00281 -0.00979 0.00161 33 15 H 1S 0.00897 -0.03438 -0.01421 -0.02079 0.00247 34 16 H 1S 0.00882 -0.03340 -0.01345 -0.01841 0.00308 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S -0.00635 0.85080 23 11 C 1S -0.00498 0.00531 1.11900 24 1PX -0.00255 0.02222 -0.01116 1.02286 25 1PY 0.00106 -0.00133 0.05836 -0.00964 1.02274 26 1PZ -0.00024 0.01233 -0.00607 -0.03901 -0.00819 27 12 H 1S 0.00619 0.00106 0.55444 0.14396 0.39667 28 13 H 1S 0.00680 0.00607 0.55472 -0.38431 0.39821 29 14 C 1S 0.00903 -0.00851 0.30558 0.07444 -0.49425 30 1PX -0.00547 -0.05384 0.07352 0.66164 0.05306 31 1PY 0.01366 0.00729 0.49439 -0.05051 -0.64642 32 1PZ -0.00215 -0.01924 0.03030 0.22469 0.02030 33 15 H 1S -0.00197 0.00585 -0.00971 -0.01902 0.01499 34 16 H 1S -0.00233 0.00253 -0.00745 -0.01685 0.01201 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S -0.69512 0.85615 28 13 H 1S 0.59514 -0.01058 0.86255 29 14 C 1S 0.03027 -0.00745 -0.00971 1.11901 30 1PX 0.22476 -0.01684 -0.01902 -0.01106 1.02283 31 1PY -0.01989 -0.01204 -0.01502 -0.05839 0.00965 32 1PZ 0.19354 0.00264 -0.01897 -0.00607 -0.03903 33 15 H 1S -0.01896 0.07692 -0.02605 0.55473 -0.38345 34 16 H 1S 0.00265 -0.02617 0.07692 0.55445 0.14475 31 32 33 34 31 1PY 1.02277 32 1PZ 0.00811 1.11572 33 15 H 1S -0.39898 0.59517 0.86255 34 16 H 1S -0.39637 -0.69512 -0.01059 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98522 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07116 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 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1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02277 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98522 3 1PY 1.08812 4 1PZ 1.07116 5 2 H 1S 0.86534 6 3 H 1S 0.85079 7 4 C 1S 1.10056 8 1PX 1.00960 9 1PY 0.99303 10 1PZ 1.05069 11 5 H 1S 0.86250 12 6 C 1S 1.10056 13 1PX 1.00951 14 1PY 0.99314 15 1PZ 1.05072 16 7 C 1S 1.12397 17 1PX 0.98516 18 1PY 1.08813 19 1PZ 1.07114 20 8 H 1S 0.86249 21 9 H 1S 0.86534 22 10 H 1S 0.85080 23 11 C 1S 1.11900 24 1PX 1.02286 25 1PY 1.02274 26 1PZ 1.11572 27 12 H 1S 0.85615 28 13 H 1S 0.86255 29 14 C 1S 1.11901 30 1PX 1.02283 31 1PY 1.02277 32 1PZ 1.11572 33 15 H 1S 0.86255 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268474 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865339 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850791 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153873 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862500 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153941 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268402 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862494 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865345 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850800 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280325 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856147 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 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 0.862551 0.000000 0.000000 0.000000 14 C 0.000000 4.280323 0.000000 0.000000 15 H 0.000000 0.000000 0.862553 0.000000 16 H 0.000000 0.000000 0.000000 0.856144 Mulliken charges: 1 1 C -0.268474 2 H 0.134661 3 H 0.149209 4 C -0.153873 5 H 0.137500 6 C -0.153941 7 C -0.268402 8 H 0.137506 9 H 0.134655 10 H 0.149200 11 C -0.280325 12 H 0.143853 13 H 0.137449 14 C -0.280323 15 H 0.137447 16 H 0.143856 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015397 4 C -0.016372 6 C -0.016435 7 C 0.015453 11 C 0.000978 14 C 0.000980 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0004 Z= 0.1478 Tot= 0.5518 N-N= 1.440469329777D+02 E-N=-2.461438674915D+02 KE=-2.102707137076D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057659 -1.075205 2 O -0.952670 -0.971436 3 O -0.926216 -0.941259 4 O -0.805962 -0.818324 5 O -0.751840 -0.777569 6 O -0.656494 -0.680203 7 O -0.619262 -0.613089 8 O -0.588253 -0.586490 9 O -0.530475 -0.499587 10 O -0.512346 -0.489807 11 O -0.501744 -0.505150 12 O -0.462292 -0.453824 13 O -0.461046 -0.480585 14 O -0.440216 -0.447707 15 O -0.429249 -0.457711 16 O -0.327548 -0.360860 17 O -0.325330 -0.354730 18 V 0.017322 -0.260071 19 V 0.030666 -0.254565 20 V 0.098261 -0.218328 21 V 0.184947 -0.168039 22 V 0.193659 -0.188135 23 V 0.209701 -0.151704 24 V 0.210098 -0.237066 25 V 0.216294 -0.211594 26 V 0.218230 -0.178888 27 V 0.224918 -0.243708 28 V 0.229015 -0.244549 29 V 0.234958 -0.245857 30 V 0.238253 -0.189014 31 V 0.239729 -0.207080 32 V 0.244455 -0.201745 33 V 0.244617 -0.228607 34 V 0.249277 -0.209639 Total kinetic energy from orbitals=-2.102707137076D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RPM6|ZDO|C6H10|HNT14|06-Mar-2018|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint||Title Card Required||0,1|C,0.2235032248,0.19 33591685,-0.0125062362|H,0.2536416664,1.2691824828,-0.1231753091|H,0.5 550890844,-0.1485657583,0.9629734676|C,-0.5885977745,-0.5803289148,-0. 8160071549|H,-1.2042595189,-0.1125018728,-1.5837839671|C,-0.477096523, -1.9870169907,-0.8117945205|C,0.4463362578,-2.6182977888,-0.0040049675 |H,-1.0109364147,-2.5505562683,-1.5765253439|H,0.6455866743,-3.6766010 917,-0.1081912184|H,0.7192096301,-2.2225967558,0.9693481833|C,2.229306 1958,-1.7578441474,-0.7471864119|H,2.1212902189,-2.3231602758,-1.66499 05722|H,2.7896030223,-2.2689711057,0.0256505847|C,2.1202122833,-0.3804 145374,-0.7513318043|H,2.5925315859,0.2171568193,0.0182507261|H,1.9249 41707,0.1553453968,-1.6724354556||Version=EM64W-G09RevD.01|State=1-A|H F=0.1128602|RMSD=6.055e-009|RMSF=4.146e-006|Dipole=0.2077585,0.0165798 ,0.0607131|PG=C01 [X(C6H10)]||@ Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 10:55:45 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_tsPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2235032248,0.1933591685,-0.0125062362 H,0,0.2536416664,1.2691824828,-0.1231753091 H,0,0.5550890844,-0.1485657583,0.9629734676 C,0,-0.5885977745,-0.5803289148,-0.8160071549 H,0,-1.2042595189,-0.1125018728,-1.5837839671 C,0,-0.477096523,-1.9870169907,-0.8117945205 C,0,0.4463362578,-2.6182977888,-0.0040049675 H,0,-1.0109364147,-2.5505562683,-1.5765253439 H,0,0.6455866743,-3.6766010917,-0.1081912184 H,0,0.7192096301,-2.2225967558,0.9693481833 C,0,2.2293061958,-1.7578441474,-0.7471864119 H,0,2.1212902189,-2.3231602758,-1.6649905722 H,0,2.7896030223,-2.2689711057,0.0256505847 C,0,2.1202122833,-0.3804145374,-0.7513318043 H,0,2.5925315859,0.2171568193,0.0182507261 H,0,1.924941707,0.1553453968,-1.6724354556 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0856 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1148 calculate D2E/DX2 analytically ! ! R5 R(3,14) 2.3329 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(7,11) 2.1146 calculate D2E/DX2 analytically ! ! R13 R(10,11) 2.333 calculate D2E/DX2 analytically ! ! R14 R(10,13) 2.2758 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3817 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3665 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9581 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 102.0673 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.767 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 99.9213 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.1409 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 120.7133 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 118.3419 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 120.7121 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 118.3425 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 120.1413 calculate D2E/DX2 analytically ! ! A12 A(6,7,9) 120.9582 calculate D2E/DX2 analytically ! ! A13 A(6,7,10) 121.7619 calculate D2E/DX2 analytically ! ! A14 A(6,7,11) 99.9257 calculate D2E/DX2 analytically ! ! A15 A(9,7,10) 113.366 calculate D2E/DX2 analytically ! ! A16 A(9,7,11) 102.0578 calculate D2E/DX2 analytically ! ! A17 A(7,10,13) 81.341 calculate D2E/DX2 analytically ! ! A18 A(7,11,12) 90.077 calculate D2E/DX2 analytically ! ! A19 A(7,11,13) 89.6205 calculate D2E/DX2 analytically ! ! A20 A(7,11,14) 109.884 calculate D2E/DX2 analytically ! ! A21 A(10,11,12) 117.0553 calculate D2E/DX2 analytically ! ! A22 A(10,11,14) 98.6089 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2016 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.6495 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.9013 calculate D2E/DX2 analytically ! ! A26 A(1,14,11) 109.8903 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 89.6095 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 90.069 calculate D2E/DX2 analytically ! ! A29 A(3,14,11) 98.6176 calculate D2E/DX2 analytically ! ! A30 A(3,14,15) 73.4719 calculate D2E/DX2 analytically ! ! A31 A(3,14,16) 117.0476 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.9028 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.6496 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.205 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.6936 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 170.2561 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 156.9625 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -33.475 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -109.9414 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 59.6211 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) -176.9184 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 60.1449 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -54.0602 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,11) -52.0694 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) -175.0061 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) 70.7888 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) 0.004 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) -169.7415 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) 169.7503 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) 0.0049 calculate D2E/DX2 analytically ! ! D17 D(4,6,7,9) -170.2624 calculate D2E/DX2 analytically ! ! D18 D(4,6,7,10) 33.4846 calculate D2E/DX2 analytically ! ! D19 D(4,6,7,11) -59.6359 calculate D2E/DX2 analytically ! ! D20 D(8,6,7,9) -0.7009 calculate D2E/DX2 analytically ! ! D21 D(8,6,7,10) -156.9538 calculate D2E/DX2 analytically ! ! D22 D(8,6,7,11) 109.9257 calculate D2E/DX2 analytically ! ! D23 D(6,7,10,13) -122.7459 calculate D2E/DX2 analytically ! ! D24 D(9,7,10,13) 79.3516 calculate D2E/DX2 analytically ! ! D25 D(6,7,11,12) -70.7837 calculate D2E/DX2 analytically ! ! D26 D(6,7,11,13) 175.0146 calculate D2E/DX2 analytically ! ! D27 D(6,7,11,14) 52.0763 calculate D2E/DX2 analytically ! ! D28 D(9,7,11,12) 54.0636 calculate D2E/DX2 analytically ! ! D29 D(9,7,11,13) -60.1381 calculate D2E/DX2 analytically ! ! D30 D(9,7,11,14) 176.9237 calculate D2E/DX2 analytically ! ! D31 D(7,10,11,13) -123.3562 calculate D2E/DX2 analytically ! ! D32 D(7,11,14,1) -0.0026 calculate D2E/DX2 analytically ! ! D33 D(7,11,14,3) 26.169 calculate D2E/DX2 analytically ! ! D34 D(7,11,14,15) 102.0092 calculate D2E/DX2 analytically ! ! D35 D(7,11,14,16) -102.4699 calculate D2E/DX2 analytically ! ! D36 D(10,11,14,1) -26.1712 calculate D2E/DX2 analytically ! ! D37 D(10,11,14,3) 0.0005 calculate D2E/DX2 analytically ! ! D38 D(10,11,14,15) 75.8406 calculate D2E/DX2 analytically ! ! D39 D(10,11,14,16) -128.6384 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,1) 102.4703 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,3) 128.6419 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -155.5179 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.0031 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,1) -102.0232 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,3) -75.8515 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.0114 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 155.5096 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223503 0.193359 -0.012506 2 1 0 0.253642 1.269182 -0.123175 3 1 0 0.555089 -0.148566 0.962973 4 6 0 -0.588598 -0.580329 -0.816007 5 1 0 -1.204260 -0.112502 -1.583784 6 6 0 -0.477097 -1.987017 -0.811795 7 6 0 0.446336 -2.618298 -0.004005 8 1 0 -1.010936 -2.550556 -1.576525 9 1 0 0.645587 -3.676601 -0.108191 10 1 0 0.719210 -2.222597 0.969348 11 6 0 2.229306 -1.757844 -0.747186 12 1 0 2.121290 -2.323160 -1.664991 13 1 0 2.789603 -2.268971 0.025651 14 6 0 2.120212 -0.380415 -0.751332 15 1 0 2.592532 0.217157 0.018251 16 1 0 1.924942 0.155345 -1.672435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081920 0.000000 3 H 1.085552 1.811243 0.000000 4 C 1.379752 2.147109 2.158521 0.000000 5 H 2.144987 2.483527 3.095575 1.089671 0.000000 6 C 2.425643 3.407493 2.755923 1.411107 2.153727 7 C 2.820486 3.894077 2.654515 2.425645 3.391044 8 H 3.391028 4.278059 3.830280 2.153730 2.445718 9 H 3.894086 4.961312 3.688173 3.407509 4.278096 10 H 2.654544 3.688209 2.080524 2.755884 3.830237 11 C 2.893129 3.668178 2.883995 3.054810 3.898259 12 H 3.558816 4.332463 3.753404 3.331925 3.994106 13 H 3.556599 4.355661 3.219898 3.869385 4.815763 14 C 2.114849 2.569015 2.332854 2.716947 3.437567 15 H 2.369348 2.568495 2.275396 3.384014 4.134104 16 H 2.377331 2.536550 2.985672 2.755461 3.141895 6 7 8 9 10 6 C 0.000000 7 C 1.379771 0.000000 8 H 1.089667 2.145007 0.000000 9 H 2.147131 1.081925 2.483556 0.000000 10 H 2.158498 1.085567 3.095551 1.811254 0.000000 11 C 2.716857 2.114635 3.437349 2.568679 2.332998 12 H 2.755458 2.377278 3.141716 2.536361 2.985914 13 H 3.384101 2.369348 4.134049 2.568296 2.275795 14 C 3.054642 2.892832 3.898019 3.667833 2.883953 15 H 3.869105 3.556185 4.815447 4.355219 3.219677 16 H 3.331697 3.558515 3.993806 4.332138 3.753321 11 12 13 14 15 11 C 0.000000 12 H 1.083335 0.000000 13 H 1.082802 1.818748 0.000000 14 C 1.381749 2.146866 2.149054 0.000000 15 H 2.149059 3.083599 2.493937 1.082790 0.000000 16 H 2.146862 2.486282 3.083577 1.083329 1.818768 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381086 -1.409949 0.509691 2 1 0 0.268473 -2.480470 0.400806 3 1 0 0.065166 -1.040307 1.480249 4 6 0 1.260937 -0.704346 -0.285105 5 1 0 1.847657 -1.221043 -1.044161 6 6 0 1.259482 0.706760 -0.285106 7 6 0 0.378211 1.410535 0.509771 8 1 0 1.845067 1.224673 -1.044205 9 1 0 0.263440 2.480840 0.400977 10 1 0 0.063297 1.040216 1.480415 11 6 0 -1.457142 0.689550 -0.253995 12 1 0 -1.294022 1.241988 -1.171501 13 1 0 -1.985354 1.245112 0.510728 14 6 0 -1.455805 -0.692199 -0.254016 15 1 0 -1.982776 -1.248824 0.510775 16 1 0 -1.291569 -1.244292 -1.171524 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991628 3.8661737 2.4556693 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.720148688945 -2.664418227981 0.963177130632 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.507339544991 -4.687408474450 0.757412627773 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 0.123146086934 -1.965895282903 2.797264568711 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.382825199260 -1.331020176670 -0.538770347904 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.491565733849 -2.307437730471 -1.973177552218 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.380076908657 1.335583279046 -0.538771738220 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 C7 Shell 7 SP 6 bf 16 - 19 0.714716111595 2.665525237392 0.963328474792 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 H8 Shell 8 S 6 bf 20 - 20 3.486670593212 2.314296589464 -1.973262247528 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 0.497829046989 4.688108362816 0.757736342807 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 0.119613306789 1.965723987653 2.797578193436 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 -2.753598477999 1.303059796762 -0.479981764392 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 -2.445346374888 2.347018024914 -2.213816956538 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -3.751775477348 2.352921560583 0.965135814299 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 -2.751072960390 -1.308066653009 -0.480021000522 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -3.746903689412 -2.359934679906 0.965224243172 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -2.440711591523 -2.351371890946 -2.213859560228 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 144.0469329777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Cyclohexene\hnt14_tsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860185116 A.U. after 2 cycles NFock= 1 Conv=0.69D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.49D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.09D-08 Max=3.08D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.17D-09 Max=9.21D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34935 -0.08945 -0.47056 0.36868 0.04134 2 1PX 0.04138 -0.11779 -0.05601 -0.05840 0.16474 3 1PY 0.09850 -0.03993 0.01107 -0.08501 0.02321 4 1PZ -0.05785 0.03549 0.05756 0.12103 -0.05069 5 2 H 1S 0.12144 -0.01636 -0.22680 0.21652 -0.00733 6 3 H 1S 0.16152 -0.00780 -0.17524 0.23629 -0.03398 7 4 C 1S 0.42078 -0.30407 -0.28777 -0.26962 0.18318 8 1PX -0.08925 -0.01575 0.08291 -0.14968 0.01616 9 1PY 0.06842 -0.06939 0.20476 -0.20411 -0.12113 10 1PZ 0.05900 -0.01164 -0.06470 0.17739 0.00870 11 5 H 1S 0.13872 -0.12365 -0.13516 -0.18306 0.11911 12 6 C 1S 0.42078 -0.30392 0.28792 -0.26963 -0.18317 13 1PX -0.08911 -0.01594 -0.08331 -0.15009 -0.01590 14 1PY -0.06861 0.06947 0.20455 0.20379 -0.12113 15 1PZ 0.05900 -0.01161 0.06471 0.17739 -0.00872 16 7 C 1S 0.34937 -0.08919 0.47060 0.36868 -0.04133 17 1PX 0.04157 -0.11786 0.05605 -0.05855 -0.16479 18 1PY -0.09841 0.03970 0.01118 0.08489 0.02293 19 1PZ -0.05786 0.03544 -0.05758 0.12104 0.05065 20 8 H 1S 0.13872 -0.12358 0.13522 -0.18306 -0.11908 21 9 H 1S 0.12145 -0.01623 0.22681 0.21652 0.00738 22 10 H 1S 0.16152 -0.00773 0.17524 0.23629 0.03392 23 11 C 1S 0.27703 0.50622 0.11921 -0.12797 0.40901 24 1PX 0.04599 -0.04471 0.03276 0.05730 -0.03724 25 1PY -0.06281 -0.14405 0.08523 0.08320 0.27841 26 1PZ 0.01255 -0.00510 0.01093 0.06219 -0.00321 27 12 H 1S 0.11892 0.19666 0.08202 -0.05940 0.27197 28 13 H 1S 0.11319 0.21071 0.07925 -0.01904 0.28971 29 14 C 1S 0.27702 0.50616 -0.11948 -0.12799 -0.40901 30 1PX 0.04586 -0.04500 -0.03288 0.05745 0.03667 31 1PY 0.06290 0.14400 0.08509 -0.08307 0.27848 32 1PZ 0.01256 -0.00510 -0.01092 0.06219 0.00319 33 15 H 1S 0.11320 0.21067 -0.07938 -0.01904 -0.28972 34 16 H 1S 0.11892 0.19661 -0.08212 -0.05941 -0.27196 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53048 -0.51235 1 1 C 1S 0.23981 0.06008 -0.00921 -0.00422 0.02874 2 1PX -0.14979 0.01583 -0.08299 -0.24086 -0.00972 3 1PY -0.11936 -0.34620 -0.09879 -0.04839 -0.04943 4 1PZ 0.25301 -0.15538 0.15883 0.30687 0.14772 5 2 H 1S 0.18744 0.26312 0.05770 0.03524 0.03416 6 3 H 1S 0.24392 -0.14807 0.10465 0.23690 0.10511 7 4 C 1S -0.28061 0.00138 0.02505 -0.01988 -0.01982 8 1PX -0.07063 0.13054 0.20760 0.18622 0.14041 9 1PY 0.16655 -0.29710 0.03823 0.28628 -0.05520 10 1PZ 0.11738 -0.23168 -0.13228 -0.16012 -0.07097 11 5 H 1S -0.25960 0.24394 0.13828 0.04725 0.10232 12 6 C 1S 0.28062 0.00136 0.02507 -0.01991 -0.01972 13 1PX 0.07028 0.12992 0.20768 0.18680 0.14008 14 1PY 0.16673 0.29736 -0.03780 -0.28591 0.05548 15 1PZ -0.11744 -0.23166 -0.13229 -0.16013 -0.07070 16 7 C 1S -0.23980 0.06012 -0.00922 -0.00422 0.02880 17 1PX 0.14998 0.01511 -0.08317 -0.24091 -0.00970 18 1PY -0.11899 0.34626 0.09862 0.04796 0.04864 19 1PZ -0.25307 -0.15533 0.15884 0.30687 0.14791 20 8 H 1S 0.25964 0.24392 0.13828 0.04722 0.10215 21 9 H 1S -0.18740 0.26315 0.05770 0.03530 0.03361 22 10 H 1S -0.24395 -0.14803 0.10463 0.23686 0.10541 23 11 C 1S 0.14376 0.01029 -0.00304 -0.02073 0.02211 24 1PX -0.03193 -0.00568 -0.20029 0.10965 0.11627 25 1PY 0.09362 0.09570 0.04444 0.19084 -0.56129 26 1PZ -0.04974 -0.13623 0.42617 -0.22201 -0.02983 27 12 H 1S 0.12473 0.11908 -0.24209 0.19872 -0.17011 28 13 H 1S 0.07764 -0.02117 0.28216 -0.07458 -0.25517 29 14 C 1S -0.14377 0.01038 -0.00305 -0.02074 0.02206 30 1PX 0.03174 -0.00553 -0.20019 0.11004 0.11516 31 1PY 0.09366 -0.09576 -0.04484 -0.19061 0.56153 32 1PZ 0.04968 -0.13625 0.42619 -0.22201 -0.02990 33 15 H 1S -0.07765 -0.02112 0.28217 -0.07458 -0.25522 34 16 H 1S -0.12470 0.11915 -0.24211 0.19871 -0.17007 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.05076 -0.00688 -0.05270 0.00573 -0.01051 2 1PX 0.08699 0.31312 -0.11305 0.07456 -0.10604 3 1PY 0.48475 0.04672 0.01145 -0.32979 0.05685 4 1PZ 0.11771 0.22554 0.29529 -0.03725 0.23673 5 2 H 1S -0.34733 -0.08488 -0.05406 0.26964 -0.06261 6 3 H 1S 0.18674 0.09079 0.20072 -0.15841 0.18451 7 4 C 1S 0.06365 0.02292 0.06563 0.04698 0.02027 8 1PX -0.14271 0.28418 0.25192 0.04204 0.14714 9 1PY 0.00384 -0.18452 -0.02566 0.38709 0.00545 10 1PZ 0.20128 0.27667 -0.20602 0.19841 -0.13757 11 5 H 1S -0.12687 0.05382 0.27279 -0.22241 0.16193 12 6 C 1S -0.06369 0.02324 -0.06553 0.04695 -0.02028 13 1PX 0.14284 0.28508 -0.25044 0.04276 -0.14715 14 1PY 0.00427 0.18524 -0.02515 -0.38701 0.00531 15 1PZ -0.20143 0.27563 0.20737 0.19851 0.13753 16 7 C 1S -0.05072 -0.00718 0.05266 0.00573 0.01052 17 1PX -0.08803 0.31274 0.11453 0.07398 0.10588 18 1PY 0.48462 -0.04605 0.01139 0.33003 0.05695 19 1PZ -0.11752 0.22695 -0.29422 -0.03741 -0.23673 20 8 H 1S 0.12704 0.05516 -0.27246 -0.22253 -0.16184 21 9 H 1S 0.34736 -0.08508 0.05357 0.26972 0.06251 22 10 H 1S -0.18662 0.09176 -0.20026 -0.15855 -0.18446 23 11 C 1S -0.02235 0.01003 0.00111 0.00355 0.00033 24 1PX 0.00041 -0.30356 0.11848 -0.16835 -0.15854 25 1PY -0.00397 0.03387 0.00204 -0.10882 0.00081 26 1PZ -0.04544 -0.18894 -0.27023 -0.04929 0.37581 27 12 H 1S 0.02431 0.09123 0.19998 -0.03133 -0.27946 28 13 H 1S -0.03516 0.02551 -0.20536 -0.00883 0.28241 29 14 C 1S 0.02238 0.01005 -0.00106 0.00358 -0.00034 30 1PX -0.00014 -0.30286 -0.11985 -0.16854 0.15858 31 1PY -0.00309 -0.03446 0.00163 0.10849 0.00112 32 1PZ 0.04546 -0.19020 0.26934 -0.04934 -0.37578 33 15 H 1S 0.03476 0.02448 0.20548 -0.00887 -0.28241 34 16 H 1S -0.02461 0.09217 -0.19954 -0.03128 0.27945 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.05784 -0.04404 -0.08130 0.01814 -0.04923 2 1PX 0.46844 0.03194 0.47996 0.03068 0.34802 3 1PY -0.15989 -0.03709 -0.14424 0.00632 -0.09785 4 1PZ 0.26410 -0.04440 0.28363 0.02180 0.17988 5 2 H 1S 0.04139 0.00845 0.00709 0.00184 -0.02128 6 3 H 1S -0.00732 -0.09700 0.01196 0.07276 0.01734 7 4 C 1S -0.00044 0.00637 -0.00424 -0.01677 -0.05368 8 1PX 0.20907 0.34031 -0.22867 -0.34385 -0.30368 9 1PY -0.03521 -0.02123 0.04710 0.00897 0.00257 10 1PZ 0.25625 0.29481 -0.20880 -0.29270 -0.29852 11 5 H 1S -0.05379 -0.00628 -0.03356 0.01094 0.00100 12 6 C 1S 0.00054 0.00637 -0.00426 0.01677 0.05368 13 1PX -0.20410 0.34329 -0.22914 0.34344 0.30372 14 1PY -0.03534 0.02244 -0.04759 0.00960 0.00320 15 1PZ -0.25198 0.29842 -0.20925 0.29229 0.29852 16 7 C 1S 0.05723 -0.04489 -0.08130 -0.01828 0.04929 17 1PX -0.46757 0.03849 0.47970 -0.02979 -0.34794 18 1PY -0.16027 0.03941 0.14517 0.00652 -0.09859 19 1PZ -0.26460 -0.04062 0.28357 -0.02124 -0.17990 20 8 H 1S 0.05370 -0.00702 -0.03355 -0.01102 -0.00100 21 9 H 1S -0.04127 0.00899 0.00709 -0.00187 0.02129 22 10 H 1S 0.00592 -0.09709 0.01211 -0.07274 -0.01735 23 11 C 1S -0.02502 0.07532 0.04529 0.07018 -0.05851 24 1PX 0.22134 0.47561 0.21357 0.48725 -0.34845 25 1PY -0.02175 0.10064 0.04230 0.07082 -0.05667 26 1PZ 0.11029 0.18505 0.09067 0.19712 -0.14652 27 12 H 1S -0.07550 0.02403 0.04277 -0.03124 0.00194 28 13 H 1S -0.05211 0.01046 0.04859 -0.04304 -0.00079 29 14 C 1S 0.02609 0.07493 0.04543 -0.07006 0.05846 30 1PX -0.21455 0.47896 0.21465 -0.48704 0.34849 31 1PY -0.02365 -0.09938 -0.04200 0.06977 -0.05597 32 1PZ -0.10766 0.18656 0.09106 -0.19694 0.14646 33 15 H 1S 0.05225 0.00971 0.04850 0.04309 0.00079 34 16 H 1S 0.07585 0.02298 0.04271 0.03132 -0.00196 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.03954 -0.14399 -0.02922 -0.01866 0.14534 2 1PX 0.12978 -0.22010 -0.00108 -0.00915 0.10896 3 1PY 0.22602 -0.08952 0.00192 -0.03993 0.40411 4 1PZ -0.02698 0.31187 -0.00551 -0.01828 0.07991 5 2 H 1S 0.24691 0.04552 0.02657 -0.02818 0.29827 6 3 H 1S -0.07520 -0.20585 0.01955 0.03858 -0.28605 7 4 C 1S 0.14342 0.07208 -0.00623 0.02407 -0.24199 8 1PX 0.05652 -0.29661 0.00664 -0.00115 0.07211 9 1PY 0.56928 -0.06262 -0.03702 -0.01722 0.15079 10 1PZ -0.04734 0.29518 0.00636 0.00458 -0.06969 11 5 H 1S 0.11079 0.31075 -0.01450 -0.02076 0.16613 12 6 C 1S -0.14340 0.07219 0.00625 0.02404 -0.24200 13 1PX -0.05777 -0.29674 -0.00659 -0.00117 0.07246 14 1PY 0.56918 0.06189 -0.03702 0.01720 -0.15061 15 1PZ 0.04742 0.29522 -0.00633 0.00456 -0.06974 16 7 C 1S -0.03957 -0.14402 0.02918 -0.01860 0.14535 17 1PX -0.13030 -0.22027 0.00106 -0.00922 0.10983 18 1PY 0.22580 0.08900 0.00196 0.03992 -0.40390 19 1PZ 0.02708 0.31197 0.00550 -0.01828 0.07988 20 8 H 1S -0.11073 0.31075 0.01450 -0.02073 0.16607 21 9 H 1S -0.24692 0.04562 -0.02659 -0.02823 0.29826 22 10 H 1S 0.07516 -0.20593 -0.01951 0.03857 -0.28604 23 11 C 1S -0.01087 0.00309 -0.20514 -0.02502 0.01613 24 1PX -0.00027 0.01143 -0.06888 0.17222 0.00047 25 1PY 0.02359 0.00186 0.62744 -0.02078 0.01627 26 1PZ -0.00048 -0.00453 -0.02581 -0.39935 -0.04766 27 12 H 1S -0.00329 -0.00745 -0.16648 -0.36588 -0.06327 28 13 H 1S -0.00909 0.00537 -0.16571 0.41236 0.02794 29 14 C 1S 0.01088 0.00309 0.20518 -0.02481 0.01624 30 1PX 0.00021 0.01142 0.06745 0.17217 0.00048 31 1PY 0.02358 -0.00185 0.62754 0.02181 -0.01612 32 1PZ 0.00049 -0.00453 0.02626 -0.39926 -0.04763 33 15 H 1S 0.00907 0.00537 0.16524 0.41247 0.02791 34 16 H 1S 0.00329 -0.00747 0.16687 -0.36562 -0.06326 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.21334 0.16677 0.39967 -0.00835 -0.18665 2 1PX 0.23197 -0.01942 -0.04571 -0.01073 0.05056 3 1PY 0.03900 0.11581 -0.14259 0.01538 0.36979 4 1PZ -0.34145 0.15108 0.14482 -0.01123 0.00769 5 2 H 1S -0.14850 0.00147 -0.38431 0.00018 0.43426 6 3 H 1S 0.20148 -0.31400 -0.32128 -0.00299 0.02481 7 4 C 1S -0.35220 -0.34033 -0.00641 -0.07379 -0.15152 8 1PX 0.24865 -0.13158 0.05826 -0.04253 0.07889 9 1PY 0.03144 -0.05542 0.03318 0.00472 -0.28429 10 1PZ -0.17398 0.15568 -0.08049 0.07036 -0.10158 11 5 H 1S 0.04814 0.39986 -0.05167 0.11423 -0.11011 12 6 C 1S 0.35222 0.34029 -0.00615 0.07370 0.15127 13 1PX -0.24864 0.13163 0.05836 0.04249 -0.07838 14 1PY 0.03094 -0.05518 -0.03320 0.00475 -0.28464 15 1PZ 0.17390 -0.15561 -0.08059 -0.07033 0.10171 16 7 C 1S -0.21333 -0.16696 0.39970 0.00831 0.18657 17 1PX -0.23197 0.01918 -0.04597 0.01077 -0.05119 18 1PY 0.03844 0.11586 0.14268 0.01538 0.36972 19 1PZ 0.34144 -0.15124 0.14483 0.01117 -0.00788 20 8 H 1S -0.04826 -0.39975 -0.05188 -0.11412 0.11046 21 9 H 1S 0.14855 -0.00135 -0.38449 -0.00013 -0.43424 22 10 H 1S -0.20147 0.31424 -0.32121 0.00305 -0.02457 23 11 C 1S -0.00714 -0.08892 0.09918 0.47083 0.02674 24 1PX 0.01919 0.03847 -0.02259 -0.13199 0.00502 25 1PY 0.00768 0.02379 0.06789 -0.03121 -0.04028 26 1PZ 0.00275 -0.01450 -0.01958 0.06229 -0.02914 27 12 H 1S 0.00440 0.03594 -0.10349 -0.25307 -0.01882 28 13 H 1S 0.00312 0.07162 -0.07822 -0.40775 0.02328 29 14 C 1S 0.00713 0.08891 0.09919 -0.47077 -0.02680 30 1PX -0.01919 -0.03850 -0.02242 0.13201 -0.00494 31 1PY 0.00766 0.02373 -0.06792 -0.03099 -0.04025 32 1PZ -0.00278 0.01451 -0.01955 -0.06234 0.02915 33 15 H 1S -0.00308 -0.07161 -0.07822 0.40771 -0.02324 34 16 H 1S -0.00441 -0.03593 -0.10348 0.25298 0.01889 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S 0.09247 -0.00109 0.10159 -0.31175 2 1PX 0.12678 -0.00467 -0.04619 0.02358 3 1PY -0.14324 -0.02437 0.01122 -0.08961 4 1PZ -0.22878 -0.01037 0.05685 -0.17364 5 2 H 1S -0.19935 -0.02443 -0.06158 0.10424 6 3 H 1S 0.17206 0.01585 -0.12821 0.38446 7 4 C 1S -0.29813 0.01267 0.01749 -0.06274 8 1PX -0.06832 -0.01030 0.03845 -0.19805 9 1PY 0.24350 0.02368 -0.01491 0.05186 10 1PZ 0.12821 0.01398 -0.02853 0.26131 11 5 H 1S 0.39638 0.01088 -0.05116 0.28376 12 6 C 1S -0.29828 -0.01261 0.01761 0.06275 13 1PX -0.06782 0.01033 0.03858 0.19789 14 1PY -0.24340 0.02375 0.01497 0.05227 15 1PZ 0.12822 -0.01404 -0.02874 -0.26129 16 7 C 1S 0.09232 0.00128 0.10182 0.31161 17 1PX 0.12645 0.00461 -0.04617 -0.02330 18 1PY 0.14320 -0.02439 -0.01129 -0.08964 19 1PZ -0.22870 0.01050 0.05693 0.17356 20 8 H 1S 0.39641 -0.01101 -0.05142 -0.28374 21 9 H 1S -0.19899 0.02431 -0.06174 -0.10416 22 10 H 1S 0.17198 -0.01611 -0.12841 -0.38428 23 11 C 1S -0.04507 0.10722 -0.35931 -0.06465 24 1PX 0.00381 0.16408 0.05238 -0.01038 25 1PY -0.03316 -0.00539 -0.27287 -0.01610 26 1PZ 0.00745 -0.45107 0.04797 -0.00111 27 12 H 1S 0.04559 -0.42590 0.37467 0.05658 28 13 H 1S 0.04083 0.27137 0.33112 0.05579 29 14 C 1S -0.04500 -0.10795 -0.35913 0.06489 30 1PX 0.00372 -0.16398 0.05218 0.01038 31 1PY 0.03319 -0.00517 0.27302 -0.01627 32 1PZ 0.00746 0.45125 0.04703 0.00108 33 15 H 1S 0.04076 -0.27078 0.33173 -0.05603 34 16 H 1S 0.04557 0.42673 0.37383 -0.05683 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03116 0.98522 3 1PY -0.03052 -0.00303 1.08812 4 1PZ 0.03544 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1PX -0.03244 0.00870 -0.00739 -0.01815 -0.00541 25 1PY -0.00095 -0.02250 0.01014 -0.01457 -0.01367 26 1PZ -0.01398 0.00304 -0.00282 -0.00979 -0.00214 27 12 H 1S 0.00882 -0.03342 0.01338 -0.01842 -0.00233 28 13 H 1S 0.00897 -0.03442 0.01414 -0.02080 -0.00197 29 14 C 1S 0.01372 -0.10902 0.04814 -0.06668 -0.00498 30 1PX 0.13452 -0.40001 0.14870 -0.22201 -0.00257 31 1PY -0.01930 0.08541 -0.01711 0.04969 -0.00106 32 1PZ 0.04803 -0.17386 0.05780 -0.09427 -0.00025 33 15 H 1S -0.00044 -0.02489 0.00037 -0.01253 0.00681 34 16 H 1S 0.00667 -0.01389 0.00270 -0.01080 0.00619 6 7 8 9 10 6 3 H 1S 0.85079 7 4 C 1S 0.00167 1.10056 8 1PX 0.02993 0.05281 1.00960 9 1PY 0.00610 -0.02893 -0.02691 0.99303 10 1PZ 0.00069 -0.03461 -0.00527 0.02304 1.05069 11 5 H 1S 0.07759 0.56720 0.42590 -0.37963 -0.56413 12 6 C 1S -0.01653 0.28490 0.01609 0.48758 0.03089 13 1PX -0.03884 0.01709 0.36982 0.01465 0.24247 14 1PY 0.01704 -0.48755 -0.01254 -0.64804 -0.01627 15 1PZ -0.03440 0.03088 0.24241 0.01677 0.31146 16 7 C 1S 0.00452 -0.00276 -0.00708 -0.00749 -0.01580 17 1PX -0.00085 -0.00243 0.00221 -0.02567 -0.02079 18 1PY -0.01641 0.01311 0.01874 0.01552 0.00111 19 1PZ 0.00242 -0.00890 -0.01476 0.00068 -0.01487 20 8 H 1S 0.00759 -0.01954 -0.00764 -0.01995 -0.01001 21 9 H 1S 0.00060 0.04892 0.00301 0.06705 0.00971 22 10 H 1S 0.04883 -0.01653 -0.03880 -0.01712 -0.03439 23 11 C 1S -0.00851 -0.00625 0.03934 -0.00575 0.02948 24 1PX -0.05382 -0.01330 0.21612 -0.02297 0.17248 25 1PY -0.00739 -0.00014 0.02954 -0.00577 0.02480 26 1PZ -0.01924 -0.00548 0.08629 -0.01100 0.06740 27 12 H 1S 0.00253 0.00161 -0.00247 -0.00099 -0.00104 28 13 H 1S 0.00585 0.00203 -0.00866 0.00211 -0.00719 29 14 C 1S 0.00531 -0.00181 0.02102 -0.00427 0.02366 30 1PX 0.02224 -0.00221 -0.00767 -0.00050 -0.01319 31 1PY 0.00137 0.00068 -0.02389 0.00596 -0.02097 32 1PZ 0.01236 0.00571 0.00273 -0.00784 0.00324 33 15 H 1S 0.00609 0.00801 0.03161 -0.00791 0.03351 34 16 H 1S 0.00105 0.00072 0.02823 -0.00426 0.02078 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10056 13 1PX -0.00768 0.05275 1.00951 14 1PY 0.01994 0.02905 0.02694 0.99314 15 1PZ -0.01000 -0.03461 -0.00519 -0.02304 1.05072 16 7 C 1S 0.03982 0.29853 -0.36434 0.23845 0.25176 17 1PX 0.05914 0.33425 0.19581 0.30687 0.62777 18 1PY -0.02662 -0.25575 0.34439 -0.06583 -0.12709 19 1PZ -0.02002 -0.27040 0.51675 -0.18026 0.07671 20 8 H 1S -0.01510 0.56720 0.42507 0.38051 -0.56415 21 9 H 1S -0.01274 -0.01343 0.01604 -0.00250 -0.00266 22 10 H 1S 0.00759 0.00167 0.02994 -0.00604 0.00069 23 11 C 1S 0.00346 -0.00181 0.02101 0.00431 0.02366 24 1PX 0.00329 -0.00221 -0.00771 0.00047 -0.01324 25 1PY 0.00007 -0.00068 0.02387 0.00601 0.02094 26 1PZ 0.00161 0.00571 0.00272 0.00784 0.00324 27 12 H 1S 0.00308 0.00072 0.02823 0.00432 0.02078 28 13 H 1S 0.00247 0.00802 0.03161 0.00798 0.03353 29 14 C 1S 0.00421 -0.00625 0.03933 0.00583 0.02948 30 1PX 0.02531 -0.01330 0.21623 0.02344 0.17259 31 1PY -0.00140 0.00011 -0.02910 -0.00579 -0.02445 32 1PZ 0.00861 -0.00548 0.08629 0.01118 0.06741 33 15 H 1S 0.00015 0.00204 -0.00865 -0.00213 -0.00719 34 16 H 1S 0.00670 0.00161 -0.00248 0.00098 -0.00104 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX -0.03122 0.98516 18 1PY 0.03045 0.00282 1.08813 19 1PZ 0.03545 -0.02434 -0.04796 1.07114 20 8 H 1S -0.01270 -0.01420 0.00700 0.02011 0.86249 21 9 H 1S 0.55286 -0.07362 0.80666 -0.10559 -0.01991 22 10 H 1S 0.55216 -0.24633 -0.30677 0.70777 0.07758 23 11 C 1S 0.01375 -0.10899 -0.04838 -0.06669 0.00421 24 1PX 0.13454 -0.39958 -0.14945 -0.22189 0.02531 25 1PY 0.01957 -0.08619 -0.01757 -0.05012 0.00145 26 1PZ 0.04808 -0.17381 -0.05816 -0.09425 0.00861 27 12 H 1S 0.00666 -0.01388 -0.00273 -0.01079 0.00670 28 13 H 1S -0.00044 -0.02489 -0.00042 -0.01252 0.00015 29 14 C 1S -0.00427 -0.00869 0.00407 -0.01254 0.00346 30 1PX -0.03244 0.00861 0.00736 -0.01818 0.00330 31 1PY 0.00089 0.02250 0.01021 0.01453 -0.00006 32 1PZ -0.01398 0.00303 0.00281 -0.00979 0.00161 33 15 H 1S 0.00897 -0.03438 -0.01421 -0.02079 0.00247 34 16 H 1S 0.00882 -0.03340 -0.01345 -0.01841 0.00308 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S -0.00635 0.85080 23 11 C 1S -0.00498 0.00531 1.11900 24 1PX -0.00255 0.02222 -0.01116 1.02286 25 1PY 0.00106 -0.00133 0.05836 -0.00964 1.02274 26 1PZ -0.00024 0.01233 -0.00607 -0.03901 -0.00819 27 12 H 1S 0.00619 0.00106 0.55444 0.14396 0.39667 28 13 H 1S 0.00680 0.00607 0.55472 -0.38431 0.39821 29 14 C 1S 0.00903 -0.00851 0.30558 0.07444 -0.49425 30 1PX -0.00547 -0.05384 0.07352 0.66164 0.05306 31 1PY 0.01366 0.00729 0.49439 -0.05051 -0.64642 32 1PZ -0.00215 -0.01924 0.03030 0.22469 0.02030 33 15 H 1S -0.00197 0.00585 -0.00971 -0.01902 0.01499 34 16 H 1S -0.00233 0.00253 -0.00745 -0.01685 0.01201 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S -0.69512 0.85615 28 13 H 1S 0.59514 -0.01058 0.86255 29 14 C 1S 0.03027 -0.00745 -0.00971 1.11901 30 1PX 0.22476 -0.01684 -0.01902 -0.01106 1.02283 31 1PY -0.01989 -0.01204 -0.01502 -0.05839 0.00965 32 1PZ 0.19354 0.00264 -0.01897 -0.00607 -0.03903 33 15 H 1S -0.01896 0.07692 -0.02605 0.55473 -0.38345 34 16 H 1S 0.00265 -0.02617 0.07692 0.55445 0.14475 31 32 33 34 31 1PY 1.02277 32 1PZ 0.00811 1.11572 33 15 H 1S -0.39898 0.59517 0.86255 34 16 H 1S -0.39637 -0.69512 -0.01059 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98522 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07116 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 3 H 1S 0.85079 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00960 9 1PY 0.00000 0.00000 0.00000 0.99303 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05069 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 5 H 1S 0.86250 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00951 14 1PY 0.00000 0.00000 0.00000 0.99314 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05072 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 7 C 1S 1.12397 17 1PX 0.00000 0.98516 18 1PY 0.00000 0.00000 1.08813 19 1PZ 0.00000 0.00000 0.00000 1.07114 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02286 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02274 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 1.11572 27 12 H 1S 0.00000 0.85615 28 13 H 1S 0.00000 0.00000 0.86255 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02283 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 1.02277 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98522 3 1PY 1.08812 4 1PZ 1.07116 5 2 H 1S 0.86534 6 3 H 1S 0.85079 7 4 C 1S 1.10056 8 1PX 1.00960 9 1PY 0.99303 10 1PZ 1.05069 11 5 H 1S 0.86250 12 6 C 1S 1.10056 13 1PX 1.00951 14 1PY 0.99314 15 1PZ 1.05072 16 7 C 1S 1.12397 17 1PX 0.98516 18 1PY 1.08813 19 1PZ 1.07114 20 8 H 1S 0.86249 21 9 H 1S 0.86534 22 10 H 1S 0.85080 23 11 C 1S 1.11900 24 1PX 1.02286 25 1PY 1.02274 26 1PZ 1.11572 27 12 H 1S 0.85615 28 13 H 1S 0.86255 29 14 C 1S 1.11901 30 1PX 1.02283 31 1PY 1.02277 32 1PZ 1.11572 33 15 H 1S 0.86255 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268474 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865339 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850791 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153873 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862500 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153941 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268402 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862494 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865345 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850800 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280325 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856147 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 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 0.862551 0.000000 0.000000 0.000000 14 C 0.000000 4.280323 0.000000 0.000000 15 H 0.000000 0.000000 0.862553 0.000000 16 H 0.000000 0.000000 0.000000 0.856144 Mulliken charges: 1 1 C -0.268474 2 H 0.134661 3 H 0.149209 4 C -0.153873 5 H 0.137500 6 C -0.153941 7 C -0.268402 8 H 0.137506 9 H 0.134655 10 H 0.149200 11 C -0.280325 12 H 0.143853 13 H 0.137449 14 C -0.280323 15 H 0.137447 16 H 0.143856 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015397 4 C -0.016372 6 C -0.016435 7 C 0.015453 11 C 0.000978 14 C 0.000980 APT charges: 1 1 C -0.219815 2 H 0.154924 3 H 0.122237 4 C -0.194266 5 H 0.154264 6 C -0.194479 7 C -0.219651 8 H 0.154282 9 H 0.154921 10 H 0.122219 11 C -0.303765 12 H 0.135700 13 H 0.150705 14 C -0.303737 15 H 0.150691 16 H 0.135695 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057345 4 C -0.040001 6 C -0.040197 7 C 0.057489 11 C -0.017360 14 C -0.017351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0004 Z= 0.1478 Tot= 0.5518 N-N= 1.440469329777D+02 E-N=-2.461438674896D+02 KE=-2.102707137126D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057659 -1.075205 2 O -0.952670 -0.971436 3 O -0.926216 -0.941259 4 O -0.805962 -0.818324 5 O -0.751840 -0.777569 6 O -0.656494 -0.680203 7 O -0.619262 -0.613089 8 O -0.588253 -0.586490 9 O -0.530475 -0.499587 10 O -0.512346 -0.489807 11 O -0.501744 -0.505150 12 O -0.462292 -0.453824 13 O -0.461046 -0.480585 14 O -0.440216 -0.447707 15 O -0.429249 -0.457711 16 O -0.327548 -0.360860 17 O -0.325330 -0.354730 18 V 0.017322 -0.260071 19 V 0.030666 -0.254565 20 V 0.098261 -0.218328 21 V 0.184947 -0.168039 22 V 0.193659 -0.188135 23 V 0.209701 -0.151704 24 V 0.210098 -0.237066 25 V 0.216294 -0.211594 26 V 0.218230 -0.178888 27 V 0.224918 -0.243708 28 V 0.229015 -0.244549 29 V 0.234958 -0.245857 30 V 0.238253 -0.189014 31 V 0.239729 -0.207080 32 V 0.244455 -0.201745 33 V 0.244617 -0.228607 34 V 0.249277 -0.209639 Total kinetic energy from orbitals=-2.102707137126D+01 Exact polarizability: 62.761 -0.006 67.155 -6.715 -0.008 33.560 Approx polarizability: 52.478 -0.008 60.149 -7.643 -0.008 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.7239 -2.2459 -1.0173 -0.2048 -0.0063 2.7883 Low frequencies --- 3.5791 145.0489 200.5218 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5131600 4.9022437 3.6311827 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 -- -948.7239 145.0489 200.5218 Red. masses -- 6.8318 2.0454 4.7273 Frc consts -- 3.6229 0.0254 0.1120 IR Inten -- 15.7292 0.5777 2.1964 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 0.09 -0.07 0.05 0.05 0.24 -0.15 0.10 2 1 0.10 -0.06 0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 3 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 4 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 5 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 6 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 7 6 0.33 0.09 0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.10 8 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 9 1 0.10 0.06 0.07 0.06 0.04 -0.14 -0.26 -0.14 -0.10 10 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 11 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 0.01 0.21 0.09 12 1 0.19 0.05 0.08 -0.20 0.21 0.29 -0.17 0.30 0.09 13 1 0.19 0.05 0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 14 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 15 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 16 1 0.19 -0.05 0.08 0.20 0.21 -0.29 0.17 0.30 -0.09 4 5 6 A A A Frequencies -- 272.3135 355.0748 406.8578 Red. masses -- 2.6566 2.7484 2.0295 Frc consts -- 0.1161 0.2042 0.1979 IR Inten -- 0.4118 0.6348 1.2563 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.16 -0.02 0.22 0.01 -0.05 0.01 -0.06 2 1 0.03 0.06 0.35 -0.09 0.21 0.26 0.06 0.00 -0.09 3 1 0.12 0.22 0.14 -0.02 0.47 -0.07 -0.29 -0.02 -0.13 4 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 0.03 0.12 5 1 -0.33 -0.04 -0.21 0.19 -0.11 0.10 0.39 -0.01 0.36 6 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 0.03 -0.12 7 6 0.03 -0.07 0.16 -0.02 -0.22 0.01 0.05 0.01 0.06 8 1 -0.33 0.04 -0.21 0.19 0.11 0.10 -0.39 -0.01 -0.36 9 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 -0.06 0.00 0.09 10 1 0.13 -0.22 0.14 -0.02 -0.47 -0.07 0.29 -0.02 0.13 11 6 0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 -0.03 0.02 12 1 0.20 0.00 -0.06 -0.09 0.01 0.01 0.18 -0.06 0.01 13 1 0.03 0.01 -0.13 -0.09 0.01 0.01 0.17 0.03 0.01 14 6 0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 -0.03 -0.02 15 1 0.03 -0.01 -0.13 -0.09 -0.01 0.01 -0.17 0.03 -0.01 16 1 0.20 0.00 -0.06 -0.09 -0.01 0.01 -0.18 -0.06 -0.01 7 8 9 A A A Frequencies -- 467.4198 592.4196 662.0025 Red. masses -- 3.6316 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5569 3.2334 5.9974 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 2 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 3 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 4 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 5 1 -0.25 0.07 -0.22 -0.22 0.04 0.08 -0.03 0.00 -0.01 6 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 7 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 8 1 0.25 0.07 0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 9 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 10 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 11 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 12 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.07 -0.08 13 1 0.30 -0.06 0.14 0.00 0.00 0.01 0.41 -0.08 0.29 14 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 15 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 16 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.08 -0.08 10 11 12 A A A Frequencies -- 712.9357 796.7739 863.1583 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7661 0.0022 9.0562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 2 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 3 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 0.02 0.01 0.01 4 6 0.05 0.01 0.03 -0.07 0.02 -0.03 -0.01 0.00 0.00 5 1 -0.28 0.02 -0.24 0.05 0.01 0.06 0.03 0.00 0.03 6 6 0.05 -0.01 0.03 0.07 0.02 0.03 -0.01 0.00 0.00 7 6 0.00 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 8 1 -0.28 -0.03 -0.24 -0.05 0.01 -0.06 0.03 0.00 0.03 9 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 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 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 -0.04 -0.42 -0.26 13 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 0.22 0.42 -0.16 14 6 -0.03 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 0.03 15 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 0.22 -0.42 -0.16 16 1 0.01 0.02 -0.02 0.03 -0.02 0.03 -0.04 0.42 -0.26 13 14 15 A A A Frequencies -- 897.9506 924.2040 927.0237 Red. masses -- 1.2696 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9191 26.7629 0.8797 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 2 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 3 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 4 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 5 1 0.20 -0.06 0.19 -0.33 0.02 -0.27 0.00 -0.02 0.03 6 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 7 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 8 1 0.20 0.06 0.19 -0.33 -0.02 -0.27 0.00 -0.02 -0.03 9 1 0.32 0.02 -0.06 0.45 0.03 0.03 0.01 0.00 -0.02 10 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.04 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 -0.23 0.01 -0.07 -0.10 -0.02 -0.03 0.46 0.02 0.13 13 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 -0.45 -0.02 -0.25 14 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 15 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 16 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 -0.46 0.02 -0.13 16 17 18 A A A Frequencies -- 954.6994 973.5308 1035.6141 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4582 2.0768 0.7643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 0.03 0.03 0.02 2 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 -0.19 0.08 -0.27 3 1 0.31 0.23 -0.01 0.20 0.00 0.07 -0.39 0.02 -0.12 4 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 -0.01 -0.02 -0.02 5 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 -0.03 -0.07 0.00 6 6 0.04 0.02 0.03 0.10 0.02 0.08 0.01 -0.02 0.02 7 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 -0.03 0.03 -0.02 8 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 0.03 -0.07 0.00 9 1 -0.04 0.11 0.42 0.17 0.01 0.05 0.19 0.08 0.27 10 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 0.39 0.02 0.12 11 6 -0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 -0.02 -0.07 -0.04 0.01 0.00 -0.29 -0.10 -0.10 13 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 -0.05 -0.16 14 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 -0.05 0.16 16 1 -0.20 0.02 -0.07 0.04 0.01 0.00 0.29 -0.10 0.10 19 20 21 A A A Frequencies -- 1047.8481 1092.2869 1092.6710 Red. masses -- 1.4826 1.2139 1.3308 Frc consts -- 0.9591 0.8533 0.9361 IR Inten -- 10.1478 110.8322 2.6110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.04 -0.06 0.02 -0.05 -0.06 0.03 -0.03 2 1 -0.39 -0.05 0.28 0.28 -0.04 0.16 0.30 -0.03 0.08 3 1 0.15 0.31 -0.10 0.35 -0.06 0.12 0.30 -0.13 0.14 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 0.05 0.00 0.00 -0.08 0.04 6 6 0.01 0.06 -0.07 0.00 -0.02 0.02 -0.01 -0.02 -0.01 7 6 0.01 -0.10 0.04 -0.05 -0.02 -0.04 0.07 0.04 0.04 8 1 0.04 0.20 0.06 0.00 -0.06 -0.01 0.00 -0.07 -0.04 9 1 0.39 -0.05 -0.28 0.23 0.04 0.14 -0.34 -0.03 -0.11 10 1 -0.15 0.31 0.10 0.31 0.04 0.10 -0.35 -0.14 -0.16 11 6 0.03 0.00 0.01 -0.04 -0.01 -0.02 0.09 0.01 0.02 12 1 -0.20 -0.04 -0.05 0.34 0.08 0.10 -0.37 -0.02 -0.08 13 1 -0.13 -0.02 -0.08 0.29 0.07 0.15 -0.29 -0.10 -0.14 14 6 -0.03 0.00 -0.01 -0.05 0.01 -0.02 -0.08 0.01 -0.02 15 1 0.13 -0.02 0.08 0.32 -0.08 0.17 0.24 -0.08 0.12 16 1 0.20 -0.04 0.05 0.39 -0.08 0.11 0.32 0.00 0.06 22 23 24 A A A Frequencies -- 1132.4171 1176.4493 1247.8518 Red. masses -- 1.4927 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3244 3.2346 0.8774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 2 1 0.03 0.00 0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 3 1 0.07 -0.04 0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 4 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 5 1 0.01 -0.01 0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 6 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 7 6 0.01 0.00 0.00 0.03 -0.04 -0.02 0.05 0.00 -0.05 8 1 -0.01 -0.01 -0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 9 1 -0.03 0.00 -0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 10 1 -0.07 -0.04 -0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.03 -0.44 -0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 13 1 0.14 0.46 -0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 14 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.14 0.46 0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 16 1 0.03 -0.44 0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 1298.0854 1306.1381 1324.1648 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1904 0.3242 23.8891 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 2 1 0.16 0.01 -0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 3 1 0.19 0.42 -0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 4 6 -0.04 0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 6 6 -0.04 -0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 7 6 0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 8 1 -0.19 0.30 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 9 1 0.16 -0.01 -0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 10 1 0.19 -0.42 -0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 11 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 12 1 -0.02 0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 13 1 -0.03 0.00 -0.02 0.08 0.43 -0.23 -0.07 -0.39 0.28 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 15 1 -0.03 0.00 -0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.29 16 1 -0.02 -0.01 0.00 -0.11 -0.44 0.22 -0.15 -0.41 0.26 28 29 30 A A A Frequencies -- 1328.2380 1388.7184 1444.0011 Red. masses -- 1.1035 2.1699 3.9010 Frc consts -- 1.1471 2.4656 4.7925 IR Inten -- 9.6697 15.5359 1.3764 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 0.03 -0.08 0.06 2 1 0.26 0.00 -0.42 -0.25 0.06 0.41 -0.24 -0.02 0.05 3 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 -0.25 0.08 -0.09 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 6 0.02 -0.03 -0.03 -0.07 -0.12 0.07 0.05 -0.21 -0.04 7 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 0.03 0.08 0.06 8 1 -0.06 0.17 0.05 -0.15 0.18 0.18 -0.09 0.03 -0.01 9 1 -0.26 -0.01 0.42 -0.25 -0.06 0.41 -0.24 0.02 0.05 10 1 -0.15 0.44 0.09 -0.01 0.32 0.01 -0.25 -0.08 -0.09 11 6 0.00 0.00 0.00 0.02 -0.04 0.01 -0.07 0.26 -0.03 12 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 0.30 -0.05 -0.12 13 1 0.00 0.00 0.01 -0.05 0.02 -0.08 0.14 -0.04 0.31 14 6 0.00 0.00 0.00 0.02 0.04 0.01 -0.07 -0.26 -0.03 15 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 0.14 0.04 0.31 16 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 0.30 0.06 -0.12 31 32 33 A A A Frequencies -- 1605.9283 1609.7518 2704.6717 Red. masses -- 8.9514 7.0487 1.0872 Frc consts -- 13.6017 10.7616 4.6858 IR Inten -- 1.6007 0.1671 0.7412 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.15 -0.13 -0.20 -0.19 0.20 0.00 0.01 0.01 2 1 0.05 0.09 -0.05 0.02 -0.16 -0.09 -0.01 -0.08 0.00 3 1 0.11 -0.13 -0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 4 6 -0.14 -0.35 0.12 0.25 0.21 -0.23 0.00 0.00 0.00 5 1 0.01 -0.03 0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 6 6 -0.14 0.35 0.12 -0.25 0.21 0.23 0.00 0.00 0.00 7 6 0.12 -0.15 -0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 8 1 0.01 0.02 0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 9 1 0.05 -0.10 -0.04 -0.02 -0.16 0.09 0.01 -0.08 0.00 10 1 0.11 0.14 -0.02 0.09 0.16 -0.09 -0.05 -0.05 0.14 11 6 0.01 0.39 0.01 0.01 0.01 0.01 -0.02 0.00 0.05 12 1 0.08 0.00 -0.19 0.00 -0.02 -0.01 0.06 0.26 -0.39 13 1 -0.11 -0.01 0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 14 6 0.01 -0.39 0.01 -0.01 0.01 -0.01 0.02 0.00 -0.05 15 1 -0.11 0.00 0.18 0.06 -0.03 0.02 -0.24 -0.27 0.33 16 1 0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 34 35 36 A A A Frequencies -- 2708.7069 2711.7435 2735.7976 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4485 10.0145 86.9567 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 2 1 0.05 0.35 0.01 0.05 0.37 0.01 0.01 0.06 0.00 3 1 -0.18 0.16 0.52 -0.17 0.16 0.49 -0.01 0.01 0.03 4 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 5 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 0.02 -0.02 -0.02 6 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 8 1 0.09 0.08 -0.11 -0.11 -0.10 0.14 0.02 0.02 -0.02 9 1 0.05 -0.36 0.01 -0.05 0.37 -0.01 0.01 -0.06 0.00 10 1 -0.18 -0.16 0.53 0.16 0.16 -0.48 -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 0.00 0.02 -0.02 0.01 0.07 -0.10 -0.06 -0.27 0.39 13 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 -0.24 0.29 0.34 14 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 15 1 0.03 0.04 -0.04 -0.06 -0.07 0.09 -0.24 -0.29 0.34 16 1 0.00 -0.02 -0.02 -0.01 0.07 0.10 -0.06 0.27 0.39 37 38 39 A A A Frequencies -- 2752.0788 2758.4374 2762.5912 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8884 90.7970 28.2024 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 2 1 0.02 0.16 0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 3 1 -0.04 0.03 0.11 -0.02 0.03 0.07 0.10 -0.13 -0.32 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 0.01 -0.01 -0.02 6 6 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 7 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 8 1 0.37 0.32 -0.47 0.16 0.14 -0.20 -0.02 -0.01 0.02 9 1 -0.02 0.16 -0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 10 1 0.04 0.03 -0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 11 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 12 1 0.01 0.02 -0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 13 1 -0.01 0.01 0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 14 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 15 1 0.01 0.01 -0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 16 1 -0.01 0.02 0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 40 41 42 A A A Frequencies -- 2763.7512 2771.6698 2774.1379 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0567 24.7711 140.8645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 -0.01 -0.01 0.01 2 1 0.01 0.10 0.01 0.06 0.51 0.05 0.03 0.26 0.03 3 1 0.07 -0.07 -0.20 0.09 -0.12 -0.29 0.06 -0.07 -0.19 4 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.34 -0.29 -0.42 -0.04 0.03 0.04 0.04 -0.03 -0.05 6 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.02 -0.01 0.03 0.02 0.01 -0.01 -0.01 8 1 0.33 0.29 -0.42 -0.04 -0.03 0.04 -0.04 -0.03 0.05 9 1 0.01 -0.10 0.01 0.06 -0.51 0.05 -0.03 0.26 -0.03 10 1 0.07 0.07 -0.20 0.09 0.12 -0.29 -0.06 -0.07 0.19 11 6 0.00 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.04 0.00 12 1 0.03 0.10 -0.16 -0.04 -0.12 0.20 0.07 0.22 -0.37 13 1 -0.07 0.07 0.11 0.13 -0.13 -0.18 -0.21 0.22 0.31 14 6 0.00 0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 15 1 -0.07 -0.07 0.11 0.12 0.13 -0.18 0.21 0.22 -0.31 16 1 0.03 -0.10 -0.17 -0.04 0.11 0.20 -0.07 0.22 0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 -- 410.24652 466.80293 734.92843 X 0.99964 -0.00042 -0.02685 Y 0.00042 1.00000 -0.00003 Z 0.02685 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39916 3.86617 2.45567 1 imaginary frequencies ignored. Zero-point vibrational energy 339294.9 (Joules/Mol) 81.09344 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.69 288.51 391.80 510.87 585.38 (Kelvin) 672.51 852.36 952.47 1025.75 1146.38 1241.89 1291.95 1329.72 1333.78 1373.60 1400.69 1490.02 1507.62 1571.56 1572.11 1629.29 1692.65 1795.38 1867.65 1879.24 1905.18 1911.04 1998.05 2077.59 2310.57 2316.07 3891.41 3897.22 3901.59 3936.20 3959.62 3968.77 3974.75 3976.42 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 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 0.129101D-45 -45.889070 -105.663489 Total V=0 0.357077D+14 13.552762 31.206388 Vib (Bot) 0.328908D-58 -58.482926 -134.661913 Vib (Bot) 1 0.139990D+01 0.146098 0.336402 Vib (Bot) 2 0.994184D+00 -0.002533 -0.005833 Vib (Bot) 3 0.708863D+00 -0.149438 -0.344094 Vib (Bot) 4 0.517888D+00 -0.285764 -0.657996 Vib (Bot) 5 0.435870D+00 -0.360643 -0.830411 Vib (Bot) 6 0.361646D+00 -0.441717 -1.017090 Vib (Bot) 7 0.254014D+00 -0.595143 -1.370367 Vib (V=0) 0.909717D+01 0.958906 2.207964 Vib (V=0) 1 0.198651D+01 0.298092 0.686382 Vib (V=0) 2 0.161283D+01 0.207590 0.477993 Vib (V=0) 3 0.136746D+01 0.135914 0.312955 Vib (V=0) 4 0.121987D+01 0.086312 0.198742 Vib (V=0) 5 0.116331D+01 0.065696 0.151271 Vib (V=0) 6 0.111708D+01 0.048084 0.110718 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 0.134294D+06 5.128058 11.807790 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006276 0.000005425 0.000004562 2 1 0.000002171 0.000000177 0.000000431 3 1 0.000001672 -0.000001021 0.000000939 4 6 -0.000006321 -0.000007338 -0.000006904 5 1 0.000001043 -0.000000548 -0.000001494 6 6 -0.000004111 0.000001862 -0.000001003 7 6 0.000002285 -0.000006392 0.000004497 8 1 0.000000187 0.000000416 -0.000000610 9 1 -0.000000452 0.000000198 0.000000432 10 1 0.000009617 0.000001199 -0.000007012 11 6 -0.000002795 -0.000009125 0.000003703 12 1 -0.000001231 0.000000412 -0.000000357 13 1 -0.000007681 0.000000068 0.000003584 14 6 0.000000087 0.000012449 -0.000002894 15 1 0.000000132 0.000000660 0.000001831 16 1 -0.000000881 0.000001558 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012449 RMS 0.000004146 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012370 RMS 0.000002111 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 --- -0.09130 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01521 0.01628 0.01867 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02869 0.03190 Eigenvalues --- 0.03911 0.04280 0.04495 0.04597 0.05590 Eigenvalues --- 0.06031 0.06100 0.06877 0.08286 0.09890 Eigenvalues --- 0.10821 0.10937 0.12412 0.21575 0.22378 Eigenvalues --- 0.24866 0.26005 0.26487 0.26986 0.27082 Eigenvalues --- 0.27194 0.27698 0.27825 0.39935 0.54364 Eigenvalues --- 0.55807 0.63933 Eigenvectors required to have negative eigenvalues: R4 R12 D4 D3 D18 1 -0.56909 -0.51742 -0.21225 -0.19265 0.17150 A17 R7 R17 D21 R3 1 -0.16755 -0.15591 0.15366 0.15363 0.13785 Angle between quadratic step and forces= 63.97 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008765 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R2 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R3 2.60735 0.00001 0.00000 0.00003 0.00003 2.60738 R4 3.99648 0.00000 0.00000 -0.00022 -0.00022 3.99626 R5 4.40845 0.00000 0.00000 -0.00007 -0.00007 4.40839 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.66660 0.00000 0.00000 0.00000 0.00000 2.66661 R8 2.60739 0.00000 0.00000 -0.00001 -0.00001 2.60738 R9 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R10 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R11 2.05142 0.00000 0.00000 -0.00002 -0.00002 2.05141 R12 3.99608 0.00000 0.00000 0.00018 0.00018 3.99626 R13 4.40873 0.00000 0.00000 -0.00034 -0.00034 4.40839 R14 4.30063 -0.00001 0.00000 -0.00076 -0.00076 4.29987 R15 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R16 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R17 2.61113 0.00001 0.00000 0.00001 0.00001 2.61114 R18 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R19 2.04719 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A2 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A3 1.78141 0.00000 0.00000 -0.00007 -0.00007 1.78134 A4 2.12524 0.00000 0.00000 -0.00003 -0.00003 2.12521 A5 1.74396 0.00000 0.00000 0.00005 0.00005 1.74401 A6 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 A7 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A8 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A9 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A10 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06545 A11 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A12 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A13 2.12515 0.00000 0.00000 0.00006 0.00006 2.12521 A14 1.74403 0.00000 0.00000 -0.00002 -0.00002 1.74401 A15 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A16 1.78124 0.00000 0.00000 0.00010 0.00010 1.78134 A17 1.41967 0.00000 0.00000 0.00028 0.00028 1.41994 A18 1.57214 0.00000 0.00000 -0.00005 -0.00005 1.57209 A19 1.56417 0.00000 0.00000 -0.00017 -0.00017 1.56401 A20 1.91784 0.00000 0.00000 0.00006 0.00006 1.91790 A21 2.04300 0.00000 0.00000 -0.00004 -0.00004 2.04296 A22 1.72105 0.00000 0.00000 0.00008 0.00008 1.72113 A23 1.99319 0.00000 0.00000 0.00005 0.00005 1.99325 A24 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A25 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A26 1.91795 0.00000 0.00000 -0.00005 -0.00005 1.91790 A27 1.56398 0.00000 0.00000 0.00002 0.00002 1.56401 A28 1.57200 0.00000 0.00000 0.00009 0.00009 1.57209 A29 1.72120 0.00000 0.00000 -0.00007 -0.00007 1.72113 A30 1.28233 0.00000 0.00000 0.00003 0.00003 1.28235 A31 2.04287 0.00000 0.00000 0.00010 0.00010 2.04296 A32 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A33 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A34 1.99325 0.00000 0.00000 -0.00001 -0.00001 1.99325 D1 0.01211 0.00000 0.00000 0.00008 0.00008 0.01219 D2 2.97153 0.00000 0.00000 0.00006 0.00006 2.97159 D3 2.73951 0.00000 0.00000 0.00002 0.00002 2.73953 D4 -0.58425 0.00000 0.00000 0.00000 0.00000 -0.58425 D5 -1.91884 0.00000 0.00000 0.00012 0.00012 -1.91871 D6 1.04058 0.00000 0.00000 0.00011 0.00011 1.04069 D7 -3.08781 0.00000 0.00000 -0.00004 -0.00004 -3.08785 D8 1.04973 0.00000 0.00000 -0.00002 -0.00002 1.04971 D9 -0.94353 0.00000 0.00000 -0.00001 -0.00001 -0.94354 D10 -0.90878 0.00000 0.00000 -0.00004 -0.00004 -0.90882 D11 -3.05443 0.00000 0.00000 -0.00001 -0.00001 -3.05445 D12 1.23550 0.00000 0.00000 -0.00001 -0.00001 1.23549 D13 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D14 -2.96255 0.00000 0.00000 -0.00007 -0.00007 -2.96261 D15 2.96270 0.00000 0.00000 -0.00009 -0.00009 2.96261 D16 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D17 -2.97164 0.00000 0.00000 0.00005 0.00005 -2.97159 D18 0.58442 0.00000 0.00000 -0.00017 -0.00017 0.58425 D19 -1.04084 0.00000 0.00000 0.00015 0.00015 -1.04069 D20 -0.01223 0.00000 0.00000 0.00004 0.00004 -0.01219 D21 -2.73936 0.00000 0.00000 -0.00017 -0.00017 -2.73953 D22 1.91856 0.00000 0.00000 0.00015 0.00015 1.91871 D23 -2.14232 0.00000 0.00000 0.00018 0.00018 -2.14214 D24 1.38495 0.00000 0.00000 -0.00001 -0.00001 1.38493 D25 -1.23541 0.00000 0.00000 -0.00008 -0.00008 -1.23549 D26 3.05458 0.00000 0.00000 -0.00014 -0.00014 3.05445 D27 0.90890 0.00000 0.00000 -0.00008 -0.00008 0.90882 D28 0.94359 0.00000 0.00000 -0.00005 -0.00005 0.94354 D29 -1.04961 0.00000 0.00000 -0.00010 -0.00010 -1.04971 D30 3.08790 0.00000 0.00000 -0.00005 -0.00005 3.08785 D31 -2.15297 0.00000 0.00000 -0.00007 -0.00007 -2.15304 D32 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D33 0.45674 0.00000 0.00000 0.00004 0.00004 0.45678 D34 1.78040 0.00000 0.00000 0.00003 0.00003 1.78043 D35 -1.78844 0.00000 0.00000 -0.00003 -0.00003 -1.78847 D36 -0.45677 0.00000 0.00000 -0.00001 -0.00001 -0.45678 D37 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D38 1.32367 0.00000 0.00000 -0.00002 -0.00002 1.32365 D39 -2.24516 0.00000 0.00000 -0.00008 -0.00008 -2.24525 D40 1.78844 0.00000 0.00000 0.00002 0.00002 1.78847 D41 2.24522 0.00000 0.00000 0.00002 0.00002 2.24525 D42 -2.71430 0.00000 0.00000 0.00001 0.00001 -2.71429 D43 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D44 -1.78064 0.00000 0.00000 0.00021 0.00021 -1.78043 D45 -1.32386 0.00000 0.00000 0.00021 0.00021 -1.32365 D46 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D47 2.71415 0.00000 0.00000 0.00013 0.00013 2.71429 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000343 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-5.435072D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1148 -DE/DX = 0.0 ! ! R5 R(3,14) 2.3329 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3798 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0897 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0856 -DE/DX = 0.0 ! ! R12 R(7,11) 2.1146 -DE/DX = 0.0 ! ! R13 R(10,11) 2.333 -DE/DX = 0.0 ! ! R14 R(10,13) 2.2758 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3665 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9581 -DE/DX = 0.0 ! ! A3 A(2,1,14) 102.0673 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.767 -DE/DX = 0.0 ! ! A5 A(4,1,14) 99.9213 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.1409 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.7133 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.3419 -DE/DX = 0.0 ! ! A9 A(4,6,7) 120.7121 -DE/DX = 0.0 ! ! A10 A(4,6,8) 118.3425 -DE/DX = 0.0 ! ! A11 A(7,6,8) 120.1413 -DE/DX = 0.0 ! ! A12 A(6,7,9) 120.9582 -DE/DX = 0.0 ! ! A13 A(6,7,10) 121.7619 -DE/DX = 0.0 ! ! A14 A(6,7,11) 99.9257 -DE/DX = 0.0 ! ! A15 A(9,7,10) 113.366 -DE/DX = 0.0 ! ! A16 A(9,7,11) 102.0578 -DE/DX = 0.0 ! ! A17 A(7,10,13) 81.341 -DE/DX = 0.0 ! ! A18 A(7,11,12) 90.077 -DE/DX = 0.0 ! ! A19 A(7,11,13) 89.6205 -DE/DX = 0.0 ! ! A20 A(7,11,14) 109.884 -DE/DX = 0.0 ! ! A21 A(10,11,12) 117.0553 -DE/DX = 0.0 ! ! A22 A(10,11,14) 98.6089 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2016 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6495 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.9013 -DE/DX = 0.0 ! ! A26 A(1,14,11) 109.8903 -DE/DX = 0.0 ! ! A27 A(1,14,15) 89.6095 -DE/DX = 0.0 ! ! A28 A(1,14,16) 90.069 -DE/DX = 0.0 ! ! A29 A(3,14,11) 98.6176 -DE/DX = 0.0 ! ! A30 A(3,14,15) 73.4719 -DE/DX = 0.0 ! ! A31 A(3,14,16) 117.0476 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.9028 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6496 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.205 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.6936 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 170.2561 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 156.9625 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -33.475 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -109.9414 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 59.6211 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) -176.9184 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 60.1449 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -54.0602 -DE/DX = 0.0 ! ! D10 D(4,1,14,11) -52.0694 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) -175.0061 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) 70.7888 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) 0.004 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) -169.7415 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) 169.7503 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) 0.0049 -DE/DX = 0.0 ! ! D17 D(4,6,7,9) -170.2624 -DE/DX = 0.0 ! ! D18 D(4,6,7,10) 33.4846 -DE/DX = 0.0 ! ! D19 D(4,6,7,11) -59.6359 -DE/DX = 0.0 ! ! D20 D(8,6,7,9) -0.7009 -DE/DX = 0.0 ! ! D21 D(8,6,7,10) -156.9538 -DE/DX = 0.0 ! ! D22 D(8,6,7,11) 109.9257 -DE/DX = 0.0 ! ! D23 D(6,7,10,13) -122.7459 -DE/DX = 0.0 ! ! D24 D(9,7,10,13) 79.3516 -DE/DX = 0.0 ! ! D25 D(6,7,11,12) -70.7837 -DE/DX = 0.0 ! ! D26 D(6,7,11,13) 175.0146 -DE/DX = 0.0 ! ! D27 D(6,7,11,14) 52.0763 -DE/DX = 0.0 ! ! D28 D(9,7,11,12) 54.0636 -DE/DX = 0.0 ! ! D29 D(9,7,11,13) -60.1381 -DE/DX = 0.0 ! ! D30 D(9,7,11,14) 176.9237 -DE/DX = 0.0 ! ! D31 D(7,10,11,13) -123.3562 -DE/DX = 0.0 ! ! D32 D(7,11,14,1) -0.0026 -DE/DX = 0.0 ! ! D33 D(7,11,14,3) 26.169 -DE/DX = 0.0 ! ! D34 D(7,11,14,15) 102.0092 -DE/DX = 0.0 ! ! D35 D(7,11,14,16) -102.4699 -DE/DX = 0.0 ! ! D36 D(10,11,14,1) -26.1712 -DE/DX = 0.0 ! ! D37 D(10,11,14,3) 0.0005 -DE/DX = 0.0 ! ! D38 D(10,11,14,15) 75.8406 -DE/DX = 0.0 ! ! D39 D(10,11,14,16) -128.6384 -DE/DX = 0.0 ! ! D40 D(12,11,14,1) 102.4703 -DE/DX = 0.0 ! ! D41 D(12,11,14,3) 128.6419 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.5179 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0031 -DE/DX = 0.0 ! ! D44 D(13,11,14,1) -102.0232 -DE/DX = 0.0 ! ! D45 D(13,11,14,3) -75.8515 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -0.0114 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5096 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RPM6|ZDO|C6H10|HNT14|06-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.2235032248,0.1933591685,-0.0125062362|H,0.2536 416664,1.2691824828,-0.1231753091|H,0.5550890844,-0.1485657583,0.96297 34676|C,-0.5885977745,-0.5803289148,-0.8160071549|H,-1.2042595189,-0.1 125018728,-1.5837839671|C,-0.477096523,-1.9870169907,-0.8117945205|C,0 .4463362578,-2.6182977888,-0.0040049675|H,-1.0109364147,-2.5505562683, -1.5765253439|H,0.6455866743,-3.6766010917,-0.1081912184|H,0.719209630 1,-2.2225967558,0.9693481833|C,2.2293061958,-1.7578441474,-0.747186411 9|H,2.1212902189,-2.3231602758,-1.6649905722|H,2.7896030223,-2.2689711 057,0.0256505847|C,2.1202122833,-0.3804145374,-0.7513318043|H,2.592531 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You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 10:55:48 2018.