Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5604. 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 11-Mar-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Tran sition States Cope boatTS Opt+Freq B3LYP631Gd logMOs.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivity gfpri nt pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=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=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------------------------------------------------------- nik13 Transition States Cope boatTS Opt+Freq B3LYP631Gd logMOs -------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.17847 1.20642 -1.07022 C 0.41413 -0.00004 -1.38952 C -0.17847 -1.20636 -1.07091 C -0.17847 -1.20636 1.07091 C 0.41413 -0.00004 1.38952 C -0.17847 1.20642 1.07022 H 0.34044 -2.12393 1.2761 H -1.24979 -1.28095 -1.09627 H 0.34044 -2.12393 -1.2761 H -1.24982 1.2808 -1.09624 H 1.47576 -0.00005 1.56701 H -1.24982 1.2808 1.09624 H 0.34025 2.12398 1.27595 H 0.34025 2.12398 -1.27595 H 1.47576 -0.00005 -1.56701 H -1.24979 -1.28095 1.09627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1404 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0739 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3813 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1418 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3813 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3628 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 118.859 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 119.6476 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 91.388 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 101.0442 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 114.7025 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6901 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 117.464 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 117.4633 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3363 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.8857 calculate D2E/DX2 analytically ! ! A12 A(2,3,9) 119.6576 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 91.3532 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 101.0152 calculate D2E/DX2 analytically ! ! A15 A(8,3,9) 114.7121 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3363 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 101.0152 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 91.3532 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 119.6576 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 118.8857 calculate D2E/DX2 analytically ! ! A21 A(7,4,16) 114.7121 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6901 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 117.4633 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 117.464 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3628 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 91.388 calculate D2E/DX2 analytically ! ! A27 A(1,6,13) 101.0442 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 118.859 calculate D2E/DX2 analytically ! ! A29 A(5,6,13) 119.6476 calculate D2E/DX2 analytically ! ! A30 A(12,6,13) 114.7025 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.8314 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) -93.8733 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -34.3371 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,15) 166.9582 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) 176.04 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,15) 17.3353 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -120.1316 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) 124.3598 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,5) 120.1316 calculate D2E/DX2 analytically ! ! D11 D(10,1,6,12) 0.0 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,13) -115.5086 calculate D2E/DX2 analytically ! ! D13 D(14,1,6,5) -124.3598 calculate D2E/DX2 analytically ! ! D14 D(14,1,6,12) 115.5086 calculate D2E/DX2 analytically ! ! D15 D(14,1,6,13) 0.0 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.818 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) 34.3021 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,9) -175.9765 calculate D2E/DX2 analytically ! ! D19 D(15,2,3,4) 93.8868 calculate D2E/DX2 analytically ! ! D20 D(15,2,3,8) -166.9931 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,9) -17.2717 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,7) -124.348 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 120.145 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,5) -120.145 calculate D2E/DX2 analytically ! ! D26 D(8,3,4,7) 115.507 calculate D2E/DX2 analytically ! ! D27 D(8,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,5) 124.348 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,7) 0.0 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,16) -115.507 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.818 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,11) -93.8868 calculate D2E/DX2 analytically ! ! D33 D(7,4,5,6) 175.9765 calculate D2E/DX2 analytically ! ! D34 D(7,4,5,11) 17.2717 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) -34.3021 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,11) 166.9931 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.8314 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,12) 34.3371 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,13) -176.04 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,1) 93.8733 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,12) -166.9582 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,13) -17.3353 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 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 -0.178470 1.206420 -1.070220 2 6 0 0.414132 -0.000036 -1.389518 3 6 0 -0.178470 -1.206361 -1.070906 4 6 0 -0.178470 -1.206361 1.070906 5 6 0 0.414132 -0.000036 1.389518 6 6 0 -0.178470 1.206420 1.070220 7 1 0 0.340445 -2.123927 1.276099 8 1 0 -1.249785 -1.280948 -1.096274 9 1 0 0.340445 -2.123927 -1.276099 10 1 0 -1.249820 1.280804 -1.096241 11 1 0 1.475764 -0.000048 1.567014 12 1 0 -1.249820 1.280804 1.096241 13 1 0 0.340248 2.123985 1.275948 14 1 0 0.340248 2.123985 -1.275948 15 1 0 1.475764 -0.000048 -1.567014 16 1 0 -1.249785 -1.280948 1.096274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381544 0.000000 3 C 2.412781 1.381271 0.000000 4 C 3.225823 2.803584 2.141812 0.000000 5 C 2.803038 2.779036 2.803584 1.381271 0.000000 6 C 2.140440 2.803038 3.225823 2.412781 1.381544 7 H 4.106787 3.409084 2.572864 1.073920 2.128193 8 H 2.708393 2.120223 1.074208 2.418666 3.254000 9 H 3.376814 2.128193 1.073920 2.572864 3.409084 10 H 1.074245 2.120212 2.708214 3.468473 3.253964 11 H 3.338721 3.141360 3.339207 2.106610 1.076368 12 H 2.418031 3.253964 3.468473 2.708214 2.120212 13 H 2.572061 3.409052 4.107067 3.376731 2.128338 14 H 1.073926 2.128338 3.376731 4.107067 3.409052 15 H 2.106860 1.076368 2.106610 3.339207 3.141360 16 H 3.468200 3.254000 2.418666 1.074208 2.120223 6 7 8 9 10 6 C 0.000000 7 H 3.376814 0.000000 8 H 3.468200 2.977851 0.000000 9 H 4.106787 2.552197 1.808807 0.000000 10 H 2.418031 4.444000 2.561752 3.762112 0.000000 11 H 2.106860 2.425787 4.020252 3.726004 4.020239 12 H 1.074245 3.762112 3.371898 4.444000 2.192481 13 H 1.073926 4.247912 4.444008 4.955573 2.977675 14 H 2.572061 4.955573 3.762187 4.247912 1.808746 15 H 3.338721 3.726004 3.048101 2.425787 3.048117 16 H 2.708393 1.808807 2.192548 2.977851 3.371898 11 12 13 14 15 11 H 0.000000 12 H 3.048117 0.000000 13 H 2.426032 1.808746 0.000000 14 H 3.726037 2.977675 2.551896 0.000000 15 H 3.134029 4.020239 3.726037 2.426032 0.000000 16 H 3.048101 2.561752 3.762187 4.444008 4.020252 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178470 1.206420 1.070220 2 6 0 -0.414132 -0.000036 1.389518 3 6 0 0.178470 -1.206361 1.070906 4 6 0 0.178470 -1.206361 -1.070906 5 6 0 -0.414132 -0.000036 -1.389518 6 6 0 0.178470 1.206420 -1.070220 7 1 0 -0.340445 -2.123927 -1.276099 8 1 0 1.249785 -1.280948 1.096274 9 1 0 -0.340445 -2.123927 1.276099 10 1 0 1.249820 1.280804 1.096241 11 1 0 -1.475764 -0.000048 -1.567014 12 1 0 1.249820 1.280804 -1.096241 13 1 0 -0.340248 2.123985 -1.275948 14 1 0 -0.340248 2.123985 1.275948 15 1 0 -1.475764 -0.000048 1.567014 16 1 0 1.249785 -1.280948 -1.096274 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345353 3.7573955 2.3797385 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.337259441833 2.279803290317 2.022422323992 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.337259441833 2.279803290317 2.022422323992 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.337259441833 2.279803290317 2.022422323992 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.337259441833 2.279803290317 2.022422323992 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.782595118001 -0.000068764669 2.625808155462 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.782595118001 -0.000068764669 2.625808155462 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.782595118001 -0.000068764669 2.625808155462 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.782595118001 -0.000068764669 2.625808155462 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.337259441833 -2.279692320669 2.023718751708 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.337259441833 -2.279692320669 2.023718751708 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.337259441833 -2.279692320669 2.023718751708 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.337259441833 -2.279692320669 2.023718751708 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.337259441833 -2.279692320669 -2.023718751708 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 0.337259441833 -2.279692320669 -2.023718751708 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 0.337259441833 -2.279692320669 -2.023718751708 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.337259441833 -2.279692320669 -2.023718751708 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -0.782595118001 -0.000068764669 -2.625808155462 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -0.782595118001 -0.000068764669 -2.625808155462 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -0.782595118001 -0.000068764669 -2.625808155462 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -0.782595118001 -0.000068764669 -2.625808155462 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.337259441833 2.279803290317 -2.022422323992 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 0.337259441833 2.279803290317 -2.022422323992 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 0.337259441833 2.279803290317 -2.022422323992 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.337259441833 2.279803290317 -2.022422323992 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.643347643235 -4.013641109667 -2.411476948148 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.643347643235 -4.013641109667 -2.411476948148 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 2.361751526167 -2.420640435571 2.071657532117 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 2.361751526167 -2.420640435571 2.071657532117 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.643347643235 -4.013641109667 2.411476948148 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.643347643235 -4.013641109667 2.411476948148 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.361817912246 2.420369397082 2.071594698723 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.361817912246 2.420369397082 2.071594698723 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.788789607799 -0.000090874465 -2.961227873316 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.788789607799 -0.000090874465 -2.961227873316 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.361817912246 2.420369397082 -2.071594698723 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 2.361817912246 2.420369397082 -2.071594698723 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -0.642974781372 4.013749792747 -2.411192374289 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -0.642974781372 4.013749792747 -2.411192374289 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.642974781372 4.013749792747 2.411192374289 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.642974781372 4.013749792747 2.411192374289 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 -2.788789607799 -0.000090874465 2.961227873316 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 -2.788789607799 -0.000090874465 2.961227873316 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 2.361751526167 -2.420640435571 -2.071657532117 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 2.361751526167 -2.420640435571 -2.071657532117 0.1612777588D+00 0.1000000000D+01 There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8156416520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.92D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (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") (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540465188 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Keep R1 ints in memory in symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 9.10D-02 1.31D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.49D-02 4.55D-02. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 3.60D-04 3.46D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.98D-06 1.93D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.03D-09 9.79D-06. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 4.71D-12 5.12D-07. 6 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 4.98D-15 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 150 with 27 vectors. 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') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (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 -- -10.17906 -10.17906 -10.17901 -10.17901 -10.16595 Alpha occ. eigenvalues -- -10.16593 -0.80355 -0.75961 -0.69092 -0.63895 Alpha occ. eigenvalues -- -0.56781 -0.52637 -0.48257 -0.45118 -0.43956 Alpha occ. eigenvalues -- -0.39950 -0.38163 -0.37373 -0.35306 -0.34425 Alpha occ. eigenvalues -- -0.33467 -0.23442 -0.20699 Alpha virt. eigenvalues -- 0.00111 0.02197 0.09750 0.11803 0.13194 Alpha virt. eigenvalues -- 0.14515 0.14690 0.17900 0.18953 0.19801 Alpha virt. eigenvalues -- 0.20297 0.23939 0.24201 0.26947 0.33076 Alpha virt. eigenvalues -- 0.36948 0.41461 0.48172 0.50549 0.54219 Alpha virt. eigenvalues -- 0.55706 0.55973 0.57929 0.61227 0.62059 Alpha virt. eigenvalues -- 0.64044 0.64990 0.67847 0.72204 0.74139 Alpha virt. eigenvalues -- 0.78761 0.80575 0.84675 0.86295 0.88318 Alpha virt. eigenvalues -- 0.88547 0.89235 0.90496 0.91760 0.93645 Alpha virt. eigenvalues -- 0.95252 0.96988 0.99368 1.02597 1.13105 Alpha virt. eigenvalues -- 1.15332 1.22159 1.24601 1.29322 1.42454 Alpha virt. eigenvalues -- 1.52167 1.55475 1.56361 1.63358 1.66372 Alpha virt. eigenvalues -- 1.73479 1.77662 1.82313 1.86832 1.91855 Alpha virt. eigenvalues -- 1.97195 2.03236 2.05933 2.07494 2.09977 Alpha virt. eigenvalues -- 2.10167 2.17853 2.19823 2.27081 2.27181 Alpha virt. eigenvalues -- 2.32415 2.33696 2.38894 2.52140 2.53157 Alpha virt. eigenvalues -- 2.59513 2.60984 2.77428 2.82979 2.87329 Alpha virt. eigenvalues -- 2.92594 4.14240 4.27749 4.31843 4.40358 Alpha virt. eigenvalues -- 4.43182 4.54744 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.17906 -10.17906 -10.17901 -10.17901 -10.16595 1 1 C 1S 0.70033 0.70070 -0.04572 -0.04404 -0.01663 2 2S 0.03473 0.03605 -0.00240 -0.00266 -0.00122 3 2PX 0.00004 0.00002 -0.00004 -0.00003 0.00003 4 2PY -0.00001 -0.00005 0.00006 0.00012 0.00008 5 2PZ -0.00016 -0.00015 0.00006 0.00003 -0.00014 6 3S -0.00954 -0.01636 0.00094 0.00248 0.00592 7 3PX 0.00010 0.00031 0.00006 0.00006 -0.00051 8 3PY 0.00067 0.00144 -0.00041 -0.00102 -0.00230 9 3PZ -0.00050 0.00201 0.00002 -0.00026 -0.00002 10 4XX -0.00649 -0.00608 0.00041 0.00030 0.00007 11 4YY -0.00640 -0.00603 0.00046 0.00037 -0.00003 12 4ZZ -0.00662 -0.00663 0.00035 0.00031 0.00008 13 4XY 0.00003 -0.00001 0.00002 0.00003 -0.00011 14 4XZ -0.00004 -0.00004 -0.00003 -0.00005 0.00010 15 4YZ -0.00002 -0.00007 -0.00002 0.00003 0.00011 16 2 C 1S 0.01712 0.01736 0.01512 0.01541 0.70181 17 2S 0.00051 0.00056 0.00045 0.00050 0.03601 18 2PX -0.00015 -0.00010 -0.00013 -0.00009 0.00001 19 2PY -0.00021 -0.00009 0.00024 0.00011 0.00000 20 2PZ 0.00008 0.00000 0.00007 0.00000 -0.00054 21 3S 0.00301 0.00409 0.00264 0.00361 -0.01667 22 3PX 0.00062 0.00074 0.00054 0.00065 -0.00188 23 3PY 0.00134 0.00216 -0.00152 -0.00245 0.00000 24 3PZ -0.00029 -0.00083 -0.00025 -0.00073 0.00284 25 4XX -0.00035 -0.00024 -0.00031 -0.00021 -0.00621 26 4YY -0.00046 -0.00042 -0.00040 -0.00037 -0.00612 27 4ZZ -0.00027 -0.00024 -0.00024 -0.00021 -0.00648 28 4XY -0.00003 -0.00009 0.00003 0.00010 0.00000 29 4XZ 0.00003 0.00000 0.00002 0.00000 0.00007 30 4YZ 0.00002 -0.00003 -0.00003 0.00003 0.00000 31 3 C 1S 0.04529 0.04350 0.70035 0.70074 -0.01673 32 2S 0.00211 0.00185 0.03475 0.03610 -0.00123 33 2PX -0.00003 -0.00003 0.00004 0.00003 0.00003 34 2PY -0.00006 -0.00012 0.00001 0.00006 -0.00008 35 2PZ 0.00004 0.00001 -0.00017 -0.00016 -0.00014 36 3S -0.00030 0.00043 -0.00957 -0.01653 0.00592 37 3PX 0.00007 0.00010 0.00009 0.00030 -0.00051 38 3PY 0.00032 0.00084 -0.00071 -0.00155 0.00230 39 3PZ -0.00005 -0.00001 -0.00050 0.00202 -0.00002 40 4XX -0.00043 -0.00045 -0.00649 -0.00607 0.00008 41 4YY -0.00037 -0.00038 -0.00641 -0.00603 -0.00003 42 4ZZ -0.00051 -0.00052 -0.00661 -0.00662 0.00008 43 4XY -0.00003 -0.00003 -0.00003 0.00002 0.00011 44 4XZ -0.00003 -0.00006 -0.00003 -0.00003 0.00010 45 4YZ 0.00002 -0.00002 0.00002 0.00007 -0.00011 46 4 C 1S 0.04529 -0.04350 0.70035 -0.70074 0.01673 47 2S 0.00211 -0.00185 0.03475 -0.03610 0.00123 48 2PX -0.00003 0.00003 0.00004 -0.00003 -0.00003 49 2PY -0.00006 0.00012 0.00001 -0.00006 0.00008 50 2PZ -0.00004 0.00001 0.00017 -0.00016 -0.00014 51 3S -0.00030 -0.00043 -0.00957 0.01653 -0.00592 52 3PX 0.00007 -0.00010 0.00009 -0.00030 0.00051 53 3PY 0.00032 -0.00084 -0.00071 0.00155 -0.00230 54 3PZ 0.00005 -0.00001 0.00050 0.00202 -0.00002 55 4XX -0.00043 0.00045 -0.00649 0.00607 -0.00008 56 4YY -0.00037 0.00038 -0.00641 0.00603 0.00003 57 4ZZ -0.00051 0.00052 -0.00661 0.00662 -0.00008 58 4XY -0.00003 0.00003 -0.00003 -0.00002 -0.00011 59 4XZ 0.00003 -0.00006 0.00003 -0.00003 0.00010 60 4YZ -0.00002 -0.00002 -0.00002 0.00007 -0.00011 61 5 C 1S 0.01712 -0.01736 0.01512 -0.01541 -0.70181 62 2S 0.00051 -0.00056 0.00045 -0.00050 -0.03601 63 2PX -0.00015 0.00010 -0.00013 0.00009 -0.00001 64 2PY -0.00021 0.00009 0.00024 -0.00011 0.00000 65 2PZ -0.00008 0.00000 -0.00007 0.00000 -0.00054 66 3S 0.00301 -0.00409 0.00264 -0.00361 0.01667 67 3PX 0.00062 -0.00074 0.00054 -0.00065 0.00188 68 3PY 0.00134 -0.00216 -0.00152 0.00245 0.00000 69 3PZ 0.00029 -0.00083 0.00025 -0.00073 0.00284 70 4XX -0.00035 0.00024 -0.00031 0.00021 0.00621 71 4YY -0.00046 0.00042 -0.00040 0.00037 0.00612 72 4ZZ -0.00027 0.00024 -0.00024 0.00021 0.00648 73 4XY -0.00003 0.00009 0.00003 -0.00010 0.00000 74 4XZ -0.00003 0.00000 -0.00002 0.00000 0.00007 75 4YZ -0.00002 -0.00003 0.00003 0.00003 0.00000 76 6 C 1S 0.70033 -0.70070 -0.04572 0.04404 0.01663 77 2S 0.03473 -0.03605 -0.00240 0.00266 0.00122 78 2PX 0.00004 -0.00002 -0.00004 0.00003 -0.00003 79 2PY -0.00001 0.00005 0.00006 -0.00012 -0.00008 80 2PZ 0.00016 -0.00015 -0.00006 0.00003 -0.00014 81 3S -0.00954 0.01636 0.00094 -0.00248 -0.00592 82 3PX 0.00010 -0.00031 0.00006 -0.00006 0.00051 83 3PY 0.00067 -0.00144 -0.00041 0.00102 0.00230 84 3PZ 0.00050 0.00201 -0.00002 -0.00026 -0.00002 85 4XX -0.00649 0.00608 0.00041 -0.00030 -0.00007 86 4YY -0.00640 0.00603 0.00046 -0.00037 0.00003 87 4ZZ -0.00662 0.00663 0.00035 -0.00031 -0.00008 88 4XY 0.00003 0.00001 0.00002 -0.00003 0.00011 89 4XZ 0.00004 -0.00004 0.00003 -0.00005 0.00010 90 4YZ 0.00002 -0.00007 0.00002 0.00003 0.00011 91 7 H 1S -0.00001 0.00001 -0.00026 -0.00006 0.00010 92 2S 0.00037 -0.00054 0.00159 -0.00196 -0.00007 93 8 H 1S -0.00006 -0.00011 -0.00016 0.00018 -0.00022 94 2S 0.00002 -0.00004 0.00173 0.00253 -0.00022 95 9 H 1S -0.00001 -0.00001 -0.00026 0.00006 -0.00010 96 2S 0.00037 0.00054 0.00159 0.00196 0.00007 97 10 H 1S -0.00017 0.00016 -0.00004 -0.00013 -0.00022 98 2S 0.00172 0.00250 -0.00020 -0.00035 -0.00021 99 11 H 1S -0.00007 0.00015 -0.00006 0.00013 0.00002 100 2S 0.00003 -0.00012 0.00002 -0.00010 -0.00162 101 12 H 1S -0.00017 -0.00016 -0.00004 0.00013 0.00022 102 2S 0.00172 -0.00250 -0.00020 0.00035 0.00021 103 13 H 1S -0.00026 -0.00006 0.00002 0.00002 0.00010 104 2S 0.00163 -0.00201 0.00016 -0.00029 -0.00007 105 14 H 1S -0.00026 0.00006 0.00002 -0.00002 -0.00010 106 2S 0.00163 0.00201 0.00016 0.00029 0.00007 107 15 H 1S -0.00007 -0.00015 -0.00006 -0.00013 -0.00002 108 2S 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0.00128 75 4YZ -0.12521 0.00072 -0.01033 -0.12202 0.17358 76 6 C 1S 0.02976 -0.01966 -0.02504 0.05525 0.00075 77 2S 0.39314 -0.36975 -0.36422 0.92103 0.13564 78 2PX -0.00536 0.10630 -0.07287 0.01326 0.00905 79 2PY -0.15544 0.02290 -0.15000 -0.18638 0.03884 80 2PZ 0.01753 0.00134 -0.07253 0.06494 0.02502 81 3S -1.23132 1.15819 1.95469 -2.50712 -0.17114 82 3PX 0.30133 0.02567 -0.04403 0.35342 0.00793 83 3PY 0.29528 -0.57757 -0.57284 0.78845 0.12949 84 3PZ 0.17455 0.18920 0.37342 -0.35191 -0.36102 85 4XX -0.01698 0.11782 -0.27122 0.29175 0.30084 86 4YY -0.26821 -0.07269 -0.10784 -0.25288 0.15561 87 4ZZ 0.36038 -0.05634 0.43717 -0.03350 -0.46273 88 4XY 0.07177 0.34964 0.02479 -0.08041 -0.19899 89 4XZ -0.29285 -0.14703 -0.02794 -0.22478 0.14656 90 4YZ -0.00807 0.02033 0.10414 0.07922 0.11901 91 7 H 1S -0.31368 0.24982 0.01455 -0.24714 0.22468 92 2S -0.06240 -0.01661 -0.05285 0.00865 -0.01121 93 8 H 1S -0.03724 0.23556 -0.04177 -0.04595 -0.16479 94 2S -0.05292 0.09992 0.22068 0.17802 0.03591 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108 2S 0.00063 -0.00174 -0.01196 -0.00106 0.00049 109 16 H 1S 0.00619 -0.01324 -0.00405 0.02222 0.02484 110 2S 0.00634 -0.01389 0.01733 0.03035 0.03138 81 82 83 84 85 81 3S 0.29451 82 3PX 0.00154 0.06257 83 3PY -0.00099 0.00034 0.06636 84 3PZ 0.04373 -0.01317 0.00227 0.16852 85 4XX 0.00308 0.00819 0.00213 0.00140 0.00175 86 4YY 0.00101 -0.00510 0.00189 -0.00152 -0.00084 87 4ZZ -0.01371 -0.00154 -0.00125 0.00008 -0.00028 88 4XY -0.00167 0.00158 -0.00625 0.00178 0.00031 89 4XZ 0.00089 -0.00149 0.00033 -0.00223 -0.00016 90 4YZ -0.00209 0.00042 -0.00422 -0.00436 -0.00017 91 7 H 1S 0.05400 -0.01316 -0.01625 0.00122 -0.00007 92 2S 0.05838 -0.01109 -0.02854 -0.00051 -0.00035 93 8 H 1S 0.01269 -0.00415 -0.00638 0.00441 -0.00062 94 2S 0.01384 -0.00457 -0.00695 0.01233 -0.00058 95 9 H 1S -0.00007 0.00004 0.00141 0.00917 -0.00030 96 2S 0.00337 -0.00066 0.00066 0.01829 -0.00018 97 10 H 1S -0.02285 -0.00329 -0.00537 -0.01608 -0.00211 98 2S -0.01853 -0.00247 -0.00286 -0.01828 -0.00140 99 11 H 1S 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2S -0.00055 0.00001 0.00021 0.00002 -0.00002 76 77 78 79 80 76 6 C 1S 2.05469 77 2S -0.01347 0.31973 78 2PX 0.00000 0.00000 0.41445 79 2PY 0.00000 0.00000 0.00000 0.42213 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.31917 81 3S -0.03450 0.23746 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.09006 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.09380 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.13017 85 4XX -0.00154 0.00192 0.00000 0.00000 0.00000 86 4YY -0.00144 0.00027 0.00000 0.00000 0.00000 87 4ZZ -0.00087 -0.01130 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00017 0.00001 0.00053 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 -0.00001 0.00002 0.00006 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00001 97 10 H 1S 0.00000 -0.00003 -0.00004 0.00000 -0.00008 98 2S 0.00003 -0.00075 -0.00054 0.00001 -0.00156 99 11 H 1S 0.00000 -0.00024 -0.00046 -0.00026 -0.00008 100 2S 0.00026 -0.00405 -0.00647 -0.00349 -0.00087 101 12 H 1S -0.00209 0.03290 0.10018 0.00042 -0.00003 102 2S -0.00091 0.01482 0.06064 0.00020 -0.00002 103 13 H 1S -0.00210 0.03307 0.02412 0.07358 0.00341 104 2S -0.00108 0.01573 0.01488 0.04356 0.00235 105 14 H 1S 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 106 2S 0.00001 -0.00012 -0.00018 -0.00020 -0.00106 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00001 0.00005 0.00000 0.00000 109 16 H 1S 0.00000 -0.00001 0.00000 -0.00002 0.00000 110 2S 0.00002 -0.00045 0.00028 -0.00114 -0.00001 81 82 83 84 85 81 3S 0.29451 82 3PX 0.00000 0.06257 83 3PY 0.00000 0.00000 0.06636 84 3PZ 0.00000 0.00000 0.00000 0.16852 85 4XX 0.00194 0.00000 0.00000 0.00000 0.00175 86 4YY 0.00063 0.00000 0.00000 0.00000 -0.00028 87 4ZZ -0.00864 0.00000 0.00000 0.00000 -0.00009 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00015 0.00002 0.00018 0.00000 0.00000 92 2S 0.00203 0.00015 0.00251 0.00000 0.00000 93 8 H 1S 0.00003 -0.00001 0.00004 0.00002 0.00000 94 2S 0.00040 -0.00011 0.00038 0.00059 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 96 2S 0.00002 0.00000 -0.00001 0.00023 0.00000 97 10 H 1S -0.00090 -0.00017 -0.00002 -0.00171 0.00000 98 2S -0.00331 -0.00036 -0.00003 -0.00537 -0.00006 99 11 H 1S -0.00432 -0.00180 -0.00238 -0.00066 0.00010 100 2S -0.01567 -0.00774 -0.00694 -0.00195 0.00112 101 12 H 1S 0.04036 0.05294 0.00033 0.00002 0.00770 102 2S 0.01516 0.05018 0.00024 0.00007 0.00632 103 13 H 1S 0.03581 0.01077 0.04113 0.00216 -0.00084 104 2S 0.01088 0.01049 0.03752 0.00306 -0.00201 105 14 H 1S -0.00035 -0.00007 -0.00008 -0.00125 0.00000 106 2S -0.00101 -0.00036 -0.00002 -0.00414 0.00003 107 15 H 1S -0.00001 0.00000 0.00001 -0.00003 0.00000 108 2S 0.00002 0.00018 0.00011 0.00011 0.00000 109 16 H 1S -0.00064 -0.00016 -0.00059 -0.00001 0.00000 110 2S -0.00400 0.00019 -0.00313 -0.00006 0.00008 86 87 88 89 90 86 4YY 0.00129 87 4ZZ -0.00001 0.00144 88 4XY 0.00000 0.00000 0.00099 89 4XZ 0.00000 0.00000 0.00000 0.00017 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00061 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00003 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 98 2S 0.00003 0.00010 0.00000 0.00008 0.00000 99 11 H 1S -0.00003 0.00000 0.00008 0.00001 0.00000 100 2S -0.00064 0.00007 0.00022 0.00001 -0.00001 101 12 H 1S -0.00125 -0.00092 0.00010 0.00003 0.00000 102 2S -0.00354 -0.00121 0.00003 0.00001 0.00000 103 13 H 1S 0.00347 -0.00080 0.00302 0.00014 0.00059 104 2S 0.00365 -0.00071 0.00059 0.00002 0.00011 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 -0.00004 0.00000 0.00002 0.00003 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 0.00000 0.00000 0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S -0.00011 0.00001 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21582 92 2S 0.10692 0.13761 93 8 H 1S 0.00000 0.00011 0.21622 94 2S 0.00007 0.00093 0.10803 0.14253 95 9 H 1S -0.00001 -0.00033 -0.00055 -0.00845 0.21582 96 2S -0.00033 -0.00149 -0.00825 -0.02480 0.10692 97 10 H 1S 0.00000 0.00000 0.00000 0.00043 0.00000 98 2S 0.00000 -0.00001 0.00043 0.00448 0.00000 99 11 H 1S -0.00002 -0.00118 0.00000 0.00000 0.00000 100 2S -0.00107 -0.00525 0.00000 -0.00007 0.00000 101 12 H 1S 0.00000 0.00001 0.00000 -0.00002 0.00000 102 2S 0.00000 -0.00006 -0.00002 -0.00019 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00023 0.00000 -0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00001 -0.00005 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00050 -0.00002 108 2S 0.00000 0.00007 0.00044 0.00524 -0.00107 109 16 H 1S -0.00055 -0.00825 -0.00005 -0.00106 0.00000 110 2S -0.00845 -0.02480 -0.00106 -0.00293 0.00007 96 97 98 99 100 96 2S 0.13761 97 10 H 1S 0.00001 0.21622 98 2S -0.00006 0.10804 0.14255 99 11 H 1S 0.00000 0.00000 0.00000 0.21940 100 2S 0.00007 0.00000 -0.00007 0.11747 0.16531 101 12 H 1S 0.00000 -0.00005 -0.00107 0.00000 0.00044 102 2S -0.00001 -0.00107 -0.00294 0.00050 0.00524 103 13 H 1S 0.00000 0.00000 0.00007 -0.00002 -0.00107 104 2S 0.00000 0.00011 0.00094 -0.00118 -0.00524 105 14 H 1S 0.00000 -0.00055 -0.00845 0.00000 0.00000 106 2S -0.00023 -0.00824 -0.02478 0.00000 0.00007 107 15 H 1S -0.00118 0.00000 0.00050 0.00000 -0.00003 108 2S -0.00525 0.00044 0.00524 -0.00003 -0.00039 109 16 H 1S 0.00011 0.00000 -0.00002 0.00000 0.00044 110 2S 0.00093 -0.00002 -0.00019 0.00050 0.00524 101 102 103 104 105 101 12 H 1S 0.21622 102 2S 0.10804 0.14255 103 13 H 1S -0.00055 -0.00845 0.21582 104 2S -0.00824 -0.02478 0.10692 0.13762 105 14 H 1S 0.00000 0.00007 -0.00001 -0.00033 0.21582 106 2S 0.00011 0.00094 -0.00033 -0.00150 0.10692 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 108 2S 0.00000 -0.00007 0.00000 0.00007 -0.00107 109 16 H 1S 0.00000 0.00043 0.00000 0.00001 0.00000 110 2S 0.00043 0.00448 0.00000 -0.00005 0.00000 106 107 108 109 110 106 2S 0.13762 107 15 H 1S -0.00118 0.21940 108 2S -0.00524 0.11747 0.16531 109 16 H 1S 0.00000 0.00000 0.00000 0.21622 110 2S -0.00001 0.00000 -0.00007 0.10803 0.14253 Gross orbital populations: 1 1 1 C 1S 1.99225 2 2S 0.70098 3 2PX 0.73839 4 2PY 0.75733 5 2PZ 0.55066 6 3S 0.61432 7 3PX 0.28425 8 3PY 0.26833 9 3PZ 0.42313 10 4XX 0.01204 11 4YY 0.00719 12 4ZZ -0.02070 13 4XY 0.00838 14 4XZ 0.00136 15 4YZ 0.00486 16 2 C 1S 1.99202 17 2S 0.70796 18 2PX 0.73561 19 2PY 0.76004 20 2PZ 0.59462 21 3S 0.47273 22 3PX 0.20744 23 3PY 0.15016 24 3PZ 0.38678 25 4XX 0.01089 26 4YY 0.00041 27 4ZZ -0.02247 28 4XY 0.00919 29 4XZ 0.00194 30 4YZ 0.00832 31 3 C 1S 1.99225 32 2S 0.70103 33 2PX 0.73841 34 2PY 0.75741 35 2PZ 0.55062 36 3S 0.61419 37 3PX 0.28418 38 3PY 0.26829 39 3PZ 0.42330 40 4XX 0.01205 41 4YY 0.00720 42 4ZZ -0.02073 43 4XY 0.00839 44 4XZ 0.00135 45 4YZ 0.00486 46 4 C 1S 1.99225 47 2S 0.70103 48 2PX 0.73841 49 2PY 0.75741 50 2PZ 0.55062 51 3S 0.61419 52 3PX 0.28418 53 3PY 0.26829 54 3PZ 0.42330 55 4XX 0.01205 56 4YY 0.00720 57 4ZZ -0.02073 58 4XY 0.00839 59 4XZ 0.00135 60 4YZ 0.00486 61 5 C 1S 1.99202 62 2S 0.70796 63 2PX 0.73561 64 2PY 0.76004 65 2PZ 0.59462 66 3S 0.47273 67 3PX 0.20744 68 3PY 0.15016 69 3PZ 0.38678 70 4XX 0.01089 71 4YY 0.00041 72 4ZZ -0.02247 73 4XY 0.00919 74 4XZ 0.00194 75 4YZ 0.00832 76 6 C 1S 1.99225 77 2S 0.70098 78 2PX 0.73839 79 2PY 0.75733 80 2PZ 0.55066 81 3S 0.61432 82 3PX 0.28425 83 3PY 0.26833 84 3PZ 0.42313 85 4XX 0.01204 86 4YY 0.00719 87 4ZZ -0.02070 88 4XY 0.00838 89 4XZ 0.00136 90 4YZ 0.00486 91 7 H 1S 0.53471 92 2S 0.31991 93 8 H 1S 0.53486 94 2S 0.31785 95 9 H 1S 0.53471 96 2S 0.31991 97 10 H 1S 0.53485 98 2S 0.31784 99 11 H 1S 0.53951 100 2S 0.34469 101 12 H 1S 0.53485 102 2S 0.31784 103 13 H 1S 0.53471 104 2S 0.31990 105 14 H 1S 0.53471 106 2S 0.31990 107 15 H 1S 0.53951 108 2S 0.34469 109 16 H 1S 0.53486 110 2S 0.31785 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096601 0.575688 -0.041893 -0.025121 -0.029055 0.108988 2 C 0.575688 4.717534 0.576237 -0.028998 -0.050026 -0.029055 3 C -0.041893 0.576237 5.096500 0.108317 -0.028998 -0.025121 4 C -0.025121 -0.028998 0.108317 5.096500 0.576237 -0.041893 5 C -0.029055 -0.050026 -0.028998 0.576237 4.717534 0.575688 6 C 0.108988 -0.029055 -0.025121 -0.041893 0.575688 5.096601 7 H 0.000256 0.000404 -0.008811 0.366588 -0.025936 0.005718 8 H -0.009750 -0.035270 0.372698 -0.014615 -0.001678 0.001406 9 H 0.005718 -0.025936 0.366588 -0.008811 0.000404 0.000256 10 H 0.372675 -0.035267 -0.009745 0.001409 -0.001674 -0.014668 11 H 0.000437 -0.001397 0.000435 -0.056201 0.380596 -0.056220 12 H -0.014668 -0.001674 0.001409 -0.009745 -0.035267 0.372675 13 H -0.008873 0.000406 0.000256 0.005718 -0.025941 0.366585 14 H 0.366585 -0.025941 0.005718 0.000256 0.000406 -0.008873 15 H -0.056220 0.380596 -0.056201 0.000435 -0.001397 0.000437 16 H 0.001406 -0.001678 -0.014615 0.372698 -0.035270 -0.009750 7 8 9 10 11 12 1 C 0.000256 -0.009750 0.005718 0.372675 0.000437 -0.014668 2 C 0.000404 -0.035270 -0.025936 -0.035267 -0.001397 -0.001674 3 C -0.008811 0.372698 0.366588 -0.009745 0.000435 0.001409 4 C 0.366588 -0.014615 -0.008811 0.001409 -0.056201 -0.009745 5 C -0.025936 -0.001678 0.000404 -0.001674 0.380596 -0.035267 6 C 0.005718 0.001406 0.000256 -0.014668 -0.056220 0.372675 7 H 0.567266 0.001107 -0.002158 -0.000011 -0.007524 -0.000053 8 H 0.001107 0.574819 -0.042054 0.005330 -0.000071 -0.000225 9 H -0.002158 -0.042054 0.567266 -0.000053 0.000077 -0.000011 10 H -0.000011 0.005330 -0.000053 0.574844 -0.000072 -0.005126 11 H -0.007524 -0.000071 0.000077 -0.000072 0.619660 0.006183 12 H -0.000053 -0.000225 -0.000011 -0.005126 0.006183 0.574844 13 H -0.000240 -0.000011 -0.000002 0.001113 -0.007514 -0.042027 14 H -0.000002 -0.000053 -0.000240 -0.042027 0.000077 0.001113 15 H 0.000077 0.006184 -0.007524 0.006183 -0.000456 -0.000072 16 H -0.042054 -0.005112 0.001107 -0.000225 0.006184 0.005330 13 14 15 16 1 C -0.008873 0.366585 -0.056220 0.001406 2 C 0.000406 -0.025941 0.380596 -0.001678 3 C 0.000256 0.005718 -0.056201 -0.014615 4 C 0.005718 0.000256 0.000435 0.372698 5 C -0.025941 0.000406 -0.001397 -0.035270 6 C 0.366585 -0.008873 0.000437 -0.009750 7 H -0.000240 -0.000002 0.000077 -0.042054 8 H -0.000011 -0.000053 0.006184 -0.005112 9 H -0.000002 -0.000240 -0.007524 0.001107 10 H 0.001113 -0.042027 0.006183 -0.000225 11 H -0.007514 0.000077 -0.000456 0.006184 12 H -0.042027 0.001113 -0.000072 0.005330 13 H 0.567278 -0.002163 0.000077 -0.000053 14 H -0.002163 0.567278 -0.007514 -0.000011 15 H 0.000077 -0.007514 0.619660 -0.000071 16 H -0.000053 -0.000011 -0.000071 0.574819 Mulliken charges: 1 1 C -0.342775 2 C -0.015624 3 C -0.342774 4 C -0.342774 5 C -0.015624 6 C -0.342775 7 H 0.145372 8 H 0.147293 9 H 0.145372 10 H 0.147313 11 H 0.115806 12 H 0.147313 13 H 0.145390 14 H 0.145390 15 H 0.115806 16 H 0.147293 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050072 2 C 0.100182 3 C -0.050110 4 C -0.050110 5 C 0.100182 6 C -0.050072 APT charges: 1 1 C -0.860970 2 C -0.426044 3 C -0.860673 4 C -0.860673 5 C -0.426044 6 C -0.860970 7 H 0.496026 8 H 0.377680 9 H 0.496026 10 H 0.377669 11 H 0.400196 12 H 0.377669 13 H 0.496116 14 H 0.496116 15 H 0.400196 16 H 0.377680 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012815 2 C -0.025848 3 C 0.013033 4 C 0.013033 5 C -0.025848 6 C 0.012815 Electronic spatial extent (au): = 585.6380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0559 Y= 0.0003 Z= 0.0000 Tot= 0.0559 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4702 YY= -35.5364 ZZ= -42.6495 XY= -0.0006 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4152 YY= 2.3489 ZZ= -4.7641 XY= -0.0006 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1649 YYY= -0.0040 ZZZ= 0.0000 XYY= -1.5981 XXY= -0.0017 XXZ= 0.0000 XZZ= -2.1690 YZZ= 0.0060 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.8016 YYYY= -311.9716 ZZZZ= -413.4797 XXXY= -0.0035 XXXZ= 0.0000 YYYX= -0.0034 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.7241 XXZZ= -75.5472 YYZZ= -115.8996 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0004 N-N= 2.288156416520D+02 E-N=-1.000050960953D+03 KE= 2.325250072985D+02 Symmetry A' KE= 1.161675407501D+02 Symmetry A" KE= 1.163574665484D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.179060 15.880578 2 O -10.179058 15.885474 3 O -10.179007 15.880710 4 O -10.179005 15.885819 5 O -10.165953 15.883385 6 O -10.165929 15.878374 7 O -0.803550 1.416365 8 O -0.759609 1.599424 9 O -0.690922 1.374969 10 O -0.638951 1.521975 11 O -0.567811 1.202333 12 O -0.526375 1.289010 13 O -0.482570 0.950087 14 O -0.451181 1.085415 15 O -0.439560 1.090804 16 O -0.399501 1.248030 17 O -0.381630 1.241853 18 O -0.373732 1.009940 19 O -0.353064 1.298089 20 O -0.344250 1.044199 21 O -0.334674 1.204444 22 O -0.234417 1.113558 23 O -0.206987 1.277668 24 V 0.001112 1.253709 25 V 0.021972 1.602367 26 V 0.097496 0.871243 27 V 0.118026 0.890970 28 V 0.131942 0.981575 29 V 0.145147 1.195287 30 V 0.146905 1.287989 31 V 0.179001 0.926340 32 V 0.189532 1.108435 33 V 0.198008 1.225474 34 V 0.202966 1.101179 35 V 0.239389 1.166381 36 V 0.242008 1.103516 37 V 0.269465 1.078924 38 V 0.330761 1.163200 39 V 0.369482 1.466883 40 V 0.414614 1.443094 41 V 0.481722 1.494201 42 V 0.505492 1.727293 43 V 0.542185 1.847397 44 V 0.557060 1.851572 45 V 0.559732 1.636792 46 V 0.579290 1.921554 47 V 0.612269 1.810242 48 V 0.620595 1.995274 49 V 0.640438 1.873520 50 V 0.649895 2.341799 51 V 0.678475 2.319270 52 V 0.722041 2.490691 53 V 0.741393 2.361204 54 V 0.787609 2.386763 55 V 0.805746 2.573432 56 V 0.846747 2.663662 57 V 0.862946 2.833738 58 V 0.883180 2.966829 59 V 0.885466 2.590197 60 V 0.892354 2.911742 61 V 0.904963 2.361822 62 V 0.917604 2.613732 63 V 0.936448 2.674354 64 V 0.952525 2.637112 65 V 0.969884 2.665237 66 V 0.993679 2.664764 67 V 1.025968 2.599440 68 V 1.131049 2.705922 69 V 1.153323 2.453586 70 V 1.221590 2.273492 71 V 1.246007 2.279094 72 V 1.293219 2.374162 73 V 1.424545 2.613708 74 V 1.521672 2.668612 75 V 1.554753 2.703862 76 V 1.563614 2.588709 77 V 1.633580 2.703663 78 V 1.663716 2.844116 79 V 1.734790 2.950220 80 V 1.776623 2.992217 81 V 1.823135 2.982707 82 V 1.868324 3.043541 83 V 1.918545 3.099868 84 V 1.971945 3.240914 85 V 2.032356 3.360583 86 V 2.059329 3.331423 87 V 2.074939 3.449690 88 V 2.099775 3.307137 89 V 2.101671 3.448203 90 V 2.178533 3.402249 91 V 2.198229 3.494791 92 V 2.270813 3.688305 93 V 2.271805 3.546750 94 V 2.324148 3.639517 95 V 2.336959 3.850404 96 V 2.388945 3.798799 97 V 2.521404 3.817960 98 V 2.531565 4.174545 99 V 2.595127 4.216022 100 V 2.609840 3.945960 101 V 2.774278 4.675407 102 V 2.829792 4.702283 103 V 2.873288 4.548792 104 V 2.925939 4.597585 105 V 4.142402 10.145602 106 V 4.277488 10.207147 107 V 4.318430 10.535482 108 V 4.403581 10.719459 109 V 4.431825 10.040185 110 V 4.547445 10.487141 Total kinetic energy from orbitals= 2.325250072985D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.730 -0.037 133.503 0.000 0.000 117.740 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 0.001201011 0.002067577 0.002588854 2 6 -0.002345575 -0.000008691 -0.009638656 3 6 0.001237440 -0.002071235 0.002408864 4 6 0.001237440 -0.002071235 -0.002408864 5 6 -0.002345575 -0.000008691 0.009638656 6 6 0.001201011 0.002067577 -0.002588854 7 1 0.003782436 -0.008253717 0.002894168 8 1 -0.008951245 -0.001033308 -0.000748784 9 1 0.003782436 -0.008253717 -0.002894168 10 1 -0.008932936 0.001044210 -0.000774560 11 1 0.010224196 0.000002834 0.001005652 12 1 -0.008932936 0.001044210 0.000774560 13 1 0.003784675 0.008252331 0.002889284 14 1 0.003784675 0.008252331 -0.002889284 15 1 0.010224196 0.000002834 -0.001005652 16 1 -0.008951245 -0.001033308 0.000748784 ------------------------------------------------------------------- Cartesian Forces: Max 0.010224196 RMS 0.004885415 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012849614 RMS 0.004346043 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03695 0.00248 0.00748 0.00943 0.01300 Eigenvalues --- 0.01491 0.02537 0.02668 0.03226 0.03330 Eigenvalues --- 0.03970 0.04138 0.04418 0.05091 0.05416 Eigenvalues --- 0.05565 0.05581 0.05660 0.05893 0.06178 Eigenvalues --- 0.07160 0.07241 0.08414 0.11009 0.11047 Eigenvalues --- 0.12235 0.13661 0.18805 0.37754 0.38004 Eigenvalues --- 0.38209 0.38332 0.38589 0.38816 0.38875 Eigenvalues --- 0.38881 0.38887 0.39100 0.40953 0.46163 Eigenvalues --- 0.46444 0.55004 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D4 D20 1 -0.56634 0.56533 0.12133 -0.12133 -0.12117 D36 D38 D3 D17 D35 1 0.12117 0.11915 -0.11915 -0.11906 0.11906 RFO step: Lambda0=2.613272255D-07 Lambda=-4.89329659D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02861636 RMS(Int)= 0.00011705 Iteration 2 RMS(Cart)= 0.00010726 RMS(Int)= 0.00003729 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003729 ClnCor: largest displacement from symmetrization is 1.15D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61074 0.01285 0.00000 0.02211 0.02211 2.63285 R2 4.04484 0.00641 0.00000 0.09007 0.09007 4.13492 R3 2.03003 0.00900 0.00000 0.02284 0.02284 2.05287 R4 2.02943 0.00943 0.00000 0.02368 0.02368 2.05311 R5 2.61022 0.01283 0.00000 0.02260 0.02260 2.63283 R6 2.03404 0.01025 0.00000 0.02642 0.02642 2.06046 R7 4.04744 0.00655 0.00000 0.08753 0.08753 4.13497 R8 2.02996 0.00902 0.00000 0.02290 0.02290 2.05286 R9 2.02941 0.00943 0.00000 0.02369 0.02369 2.05311 R10 2.61022 0.01283 0.00000 0.02260 0.02260 2.63283 R11 2.02941 0.00943 0.00000 0.02369 0.02369 2.05311 R12 2.02996 0.00902 0.00000 0.02290 0.02290 2.05286 R13 2.61074 0.01285 0.00000 0.02211 0.02211 2.63285 R14 2.03404 0.01025 0.00000 0.02642 0.02642 2.06046 R15 2.03003 0.00900 0.00000 0.02284 0.02284 2.05287 R16 2.02943 0.00943 0.00000 0.02368 0.02368 2.05311 A1 1.80402 0.00060 0.00000 0.00497 0.00490 1.80892 A2 2.07448 -0.00010 0.00000 -0.00002 -0.00002 2.07446 A3 2.08824 -0.00013 0.00000 -0.00007 -0.00017 2.08808 A4 1.59502 -0.00047 0.00000 -0.00958 -0.00955 1.58547 A5 1.76355 0.00091 0.00000 0.01485 0.01484 1.77840 A6 2.00194 -0.00033 0.00000 -0.00565 -0.00562 1.99632 A7 2.12389 0.00036 0.00000 0.00715 0.00712 2.13101 A8 2.05013 -0.00035 0.00000 -0.00512 -0.00512 2.04501 A9 2.05012 -0.00034 0.00000 -0.00511 -0.00511 2.04501 A10 1.80356 0.00058 0.00000 0.00543 0.00536 1.80892 A11 2.07495 -0.00010 0.00000 -0.00046 -0.00046 2.07449 A12 2.08842 -0.00012 0.00000 -0.00025 -0.00036 2.08806 A13 1.59441 -0.00048 0.00000 -0.00896 -0.00893 1.58548 A14 1.76305 0.00093 0.00000 0.01532 0.01532 1.77837 A15 2.00210 -0.00033 0.00000 -0.00580 -0.00578 1.99633 A16 1.80356 0.00058 0.00000 0.00543 0.00536 1.80892 A17 1.76305 0.00093 0.00000 0.01532 0.01532 1.77837 A18 1.59441 -0.00048 0.00000 -0.00896 -0.00893 1.58548 A19 2.08842 -0.00012 0.00000 -0.00025 -0.00036 2.08806 A20 2.07495 -0.00010 0.00000 -0.00046 -0.00046 2.07449 A21 2.00210 -0.00033 0.00000 -0.00580 -0.00578 1.99633 A22 2.12389 0.00036 0.00000 0.00715 0.00712 2.13101 A23 2.05012 -0.00034 0.00000 -0.00511 -0.00511 2.04501 A24 2.05013 -0.00035 0.00000 -0.00512 -0.00512 2.04501 A25 1.80402 0.00060 0.00000 0.00497 0.00490 1.80892 A26 1.59502 -0.00047 0.00000 -0.00958 -0.00955 1.58547 A27 1.76355 0.00091 0.00000 0.01485 0.01484 1.77840 A28 2.07448 -0.00010 0.00000 -0.00002 -0.00002 2.07446 A29 2.08824 -0.00013 0.00000 -0.00007 -0.00017 2.08808 A30 2.00194 -0.00033 0.00000 -0.00565 -0.00562 1.99632 D1 1.13152 -0.00143 0.00000 -0.01496 -0.01496 1.11656 D2 -1.63840 -0.00038 0.00000 -0.00446 -0.00445 -1.64285 D3 -0.59930 -0.00121 0.00000 -0.00653 -0.00652 -0.60582 D4 2.91397 -0.00015 0.00000 0.00397 0.00398 2.91796 D5 3.07248 0.00006 0.00000 0.00699 0.00698 3.07945 D6 0.30256 0.00111 0.00000 0.01749 0.01748 0.32004 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09669 0.00014 0.00000 0.00196 0.00198 -2.09471 D9 2.17049 0.00048 0.00000 0.00816 0.00824 2.17873 D10 2.09669 -0.00014 0.00000 -0.00196 -0.00198 2.09471 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01601 0.00034 0.00000 0.00620 0.00626 -2.00975 D13 -2.17049 -0.00048 0.00000 -0.00816 -0.00824 -2.17873 D14 2.01601 -0.00034 0.00000 -0.00620 -0.00626 2.00975 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.13129 0.00145 0.00000 0.01472 0.01473 -1.11655 D17 0.59868 0.00119 0.00000 0.00717 0.00716 0.60585 D18 -3.07137 -0.00006 0.00000 -0.00805 -0.00802 -3.07939 D19 1.63863 0.00039 0.00000 0.00422 0.00422 1.64286 D20 -2.91458 0.00014 0.00000 -0.00334 -0.00335 -2.91793 D21 -0.30145 -0.00111 0.00000 -0.01855 -0.01854 -0.31998 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17028 -0.00048 0.00000 -0.00832 -0.00841 -2.17869 D24 2.09693 -0.00015 0.00000 -0.00216 -0.00219 2.09474 D25 -2.09693 0.00015 0.00000 0.00216 0.00219 -2.09474 D26 2.01598 -0.00034 0.00000 -0.00616 -0.00622 2.00976 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17028 0.00048 0.00000 0.00832 0.00841 2.17869 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01598 0.00034 0.00000 0.00616 0.00622 -2.00976 D31 1.13129 -0.00145 0.00000 -0.01472 -0.01473 1.11655 D32 -1.63863 -0.00039 0.00000 -0.00422 -0.00422 -1.64286 D33 3.07137 0.00006 0.00000 0.00805 0.00802 3.07939 D34 0.30145 0.00111 0.00000 0.01855 0.01854 0.31998 D35 -0.59868 -0.00119 0.00000 -0.00717 -0.00716 -0.60585 D36 2.91458 -0.00014 0.00000 0.00334 0.00335 2.91793 D37 -1.13152 0.00143 0.00000 0.01496 0.01496 -1.11656 D38 0.59930 0.00121 0.00000 0.00653 0.00652 0.60582 D39 -3.07248 -0.00006 0.00000 -0.00699 -0.00698 -3.07945 D40 1.63840 0.00038 0.00000 0.00446 0.00445 1.64285 D41 -2.91397 0.00015 0.00000 -0.00397 -0.00398 -2.91796 D42 -0.30256 -0.00111 0.00000 -0.01749 -0.01748 -0.32004 Item Value Threshold Converged? Maximum Force 0.012850 0.000450 NO RMS Force 0.004346 0.000300 NO Maximum Displacement 0.079438 0.001800 NO RMS Displacement 0.028623 0.001200 NO Predicted change in Energy=-2.515924D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176916 1.219116 -1.094052 2 6 0 0.412034 -0.000006 -1.422696 3 6 0 -0.176862 -1.219143 -1.094065 4 6 0 -0.176862 -1.219143 1.094065 5 6 0 0.412034 -0.000006 1.422696 6 6 0 -0.176916 1.219116 1.094052 7 1 0 0.344835 -2.145474 1.317964 8 1 0 -1.260105 -1.299395 -1.110020 9 1 0 0.344835 -2.145474 -1.317964 10 1 0 -1.260167 1.299294 -1.109989 11 1 0 1.486518 0.000015 1.608008 12 1 0 -1.260167 1.299294 1.109989 13 1 0 0.344706 2.145482 1.317985 14 1 0 0.344706 2.145482 -1.317985 15 1 0 1.486518 0.000015 -1.608008 16 1 0 -1.260105 -1.299395 1.110020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393244 0.000000 3 C 2.438260 1.393231 0.000000 4 C 3.276121 2.857829 2.188131 0.000000 5 C 2.857821 2.845393 2.857829 1.393231 0.000000 6 C 2.188103 2.857821 3.276121 2.438260 1.393244 7 H 4.172591 3.481202 2.635933 1.086457 2.149074 8 H 2.741616 2.140614 1.086329 2.457203 3.301381 9 H 3.412159 2.149074 1.086457 2.635933 3.481202 10 H 1.086332 2.140613 2.741593 3.517660 3.301353 11 H 3.399168 3.215538 3.399174 2.125399 1.090347 12 H 2.457164 3.301353 3.517660 2.741593 2.140613 13 H 2.635937 3.481233 4.172616 3.412166 2.149097 14 H 1.086457 2.149097 3.412166 4.172616 3.481233 15 H 2.125411 1.090347 2.125399 3.399174 3.215538 16 H 3.517689 3.301381 2.457203 1.086329 2.140614 6 7 8 9 10 6 C 0.000000 7 H 3.412159 0.000000 8 H 3.517689 3.030972 0.000000 9 H 4.172591 2.635929 1.826177 0.000000 10 H 2.457164 4.509702 2.598689 3.806010 0.000000 11 H 2.125411 2.447589 4.076774 3.803667 4.076752 12 H 1.086332 3.806010 3.417839 4.509702 2.219977 13 H 1.086457 4.290957 4.509746 5.035925 3.030958 14 H 2.635937 5.035925 3.806028 4.290957 1.826175 15 H 3.399168 3.803667 3.079026 2.447589 3.079031 16 H 2.741616 1.826177 2.220040 3.030972 3.417839 11 12 13 14 15 11 H 0.000000 12 H 3.079031 0.000000 13 H 2.447627 1.826175 0.000000 14 H 3.803708 3.030958 2.635969 0.000000 15 H 3.216016 4.076752 3.803708 2.447627 0.000000 16 H 3.079026 2.598689 3.806028 4.509746 4.076774 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177120 1.219132 1.094052 2 6 0 -0.411803 -0.000003 1.422696 3 6 0 0.177120 -1.219128 1.094065 4 6 0 0.177120 -1.219128 -1.094065 5 6 0 -0.411803 -0.000003 -1.422696 6 6 0 0.177120 1.219132 -1.094052 7 1 0 -0.344557 -2.145470 -1.317964 8 1 0 1.260365 -1.299356 1.110020 9 1 0 -0.344557 -2.145470 1.317964 10 1 0 1.260370 1.299333 1.109989 11 1 0 -1.486287 -0.000005 -1.608008 12 1 0 1.260370 1.299333 -1.109989 13 1 0 -0.344521 2.145487 -1.317985 14 1 0 -0.344521 2.145487 1.317985 15 1 0 -1.486287 -0.000005 1.608008 16 1 0 1.260365 -1.299356 -1.110020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4484118 3.6067999 2.2980440 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6734812417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.09D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Cope boatTS Opt+Freq B3LYP631Gd logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000005 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543059676 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000248654 0.000018942 -0.000295305 2 6 -0.000438125 0.000005352 -0.000856378 3 6 0.000251648 -0.000024111 -0.000298440 4 6 0.000251648 -0.000024111 0.000298440 5 6 -0.000438125 0.000005352 0.000856378 6 6 0.000248654 0.000018942 0.000295305 7 1 0.000105702 -0.000382506 0.000255010 8 1 -0.000402044 -0.000060181 -0.000023890 9 1 0.000105702 -0.000382506 -0.000255010 10 1 -0.000400131 0.000060781 -0.000025987 11 1 0.000526967 0.000000299 -0.000037098 12 1 -0.000400131 0.000060781 0.000025987 13 1 0.000107329 0.000381423 0.000254214 14 1 0.000107329 0.000381423 -0.000254214 15 1 0.000526967 0.000000299 0.000037098 16 1 -0.000402044 -0.000060181 0.000023890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856378 RMS 0.000308305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000987442 RMS 0.000248806 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.03695 0.00248 0.00748 0.00933 0.01300 Eigenvalues --- 0.01493 0.02537 0.02667 0.03229 0.03330 Eigenvalues --- 0.03970 0.04138 0.04418 0.05091 0.05416 Eigenvalues --- 0.05563 0.05565 0.05660 0.05888 0.06178 Eigenvalues --- 0.07064 0.07240 0.08237 0.11008 0.11046 Eigenvalues --- 0.12235 0.13660 0.18764 0.37754 0.37871 Eigenvalues --- 0.38209 0.38332 0.38589 0.38816 0.38827 Eigenvalues --- 0.38881 0.38887 0.38897 0.40953 0.46159 Eigenvalues --- 0.46441 0.54720 Eigenvectors required to have negative eigenvalues: R2 R7 D4 D41 D20 1 -0.56735 0.56651 -0.12136 0.12136 -0.12119 D36 D3 D38 D17 D35 1 0.12119 -0.11921 0.11921 -0.11913 0.11913 RFO step: Lambda0=3.673164203D-11 Lambda=-5.62154249D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00517872 RMS(Int)= 0.00000731 Iteration 2 RMS(Cart)= 0.00000743 RMS(Int)= 0.00000362 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000362 ClnCor: largest displacement from symmetrization is 1.28D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63285 0.00052 0.00000 0.00019 0.00019 2.63304 R2 4.13492 0.00098 0.00000 0.02823 0.02823 4.16315 R3 2.05287 0.00040 0.00000 0.00103 0.00103 2.05390 R4 2.05311 0.00043 0.00000 0.00107 0.00107 2.05417 R5 2.63283 0.00052 0.00000 0.00021 0.00021 2.63304 R6 2.06046 0.00051 0.00000 0.00151 0.00151 2.06196 R7 4.13497 0.00099 0.00000 0.02822 0.02822 4.16319 R8 2.05286 0.00041 0.00000 0.00104 0.00104 2.05390 R9 2.05311 0.00043 0.00000 0.00107 0.00107 2.05417 R10 2.63283 0.00052 0.00000 0.00021 0.00021 2.63304 R11 2.05311 0.00043 0.00000 0.00107 0.00107 2.05417 R12 2.05286 0.00041 0.00000 0.00104 0.00104 2.05390 R13 2.63285 0.00052 0.00000 0.00019 0.00019 2.63304 R14 2.06046 0.00051 0.00000 0.00151 0.00151 2.06196 R15 2.05287 0.00040 0.00000 0.00103 0.00103 2.05390 R16 2.05311 0.00043 0.00000 0.00107 0.00107 2.05417 A1 1.80892 0.00009 0.00000 -0.00206 -0.00206 1.80687 A2 2.07446 -0.00001 0.00000 0.00117 0.00116 2.07563 A3 2.08808 -0.00003 0.00000 0.00130 0.00129 2.08937 A4 1.58547 -0.00010 0.00000 -0.00474 -0.00474 1.58073 A5 1.77840 0.00013 0.00000 0.00093 0.00093 1.77933 A6 1.99632 -0.00003 0.00000 0.00051 0.00050 1.99682 A7 2.13101 0.00000 0.00000 0.00262 0.00261 2.13362 A8 2.04501 -0.00002 0.00000 -0.00050 -0.00051 2.04450 A9 2.04501 -0.00002 0.00000 -0.00050 -0.00051 2.04450 A10 1.80892 0.00009 0.00000 -0.00206 -0.00206 1.80686 A11 2.07449 -0.00001 0.00000 0.00116 0.00114 2.07563 A12 2.08806 -0.00003 0.00000 0.00132 0.00131 2.08937 A13 1.58548 -0.00010 0.00000 -0.00476 -0.00476 1.58072 A14 1.77837 0.00013 0.00000 0.00096 0.00096 1.77932 A15 1.99633 -0.00003 0.00000 0.00050 0.00050 1.99682 A16 1.80892 0.00009 0.00000 -0.00206 -0.00206 1.80686 A17 1.77837 0.00013 0.00000 0.00096 0.00096 1.77932 A18 1.58548 -0.00010 0.00000 -0.00476 -0.00476 1.58072 A19 2.08806 -0.00003 0.00000 0.00132 0.00131 2.08937 A20 2.07449 -0.00001 0.00000 0.00116 0.00114 2.07563 A21 1.99633 -0.00003 0.00000 0.00050 0.00050 1.99682 A22 2.13101 0.00000 0.00000 0.00262 0.00261 2.13362 A23 2.04501 -0.00002 0.00000 -0.00050 -0.00051 2.04450 A24 2.04501 -0.00002 0.00000 -0.00050 -0.00051 2.04450 A25 1.80892 0.00009 0.00000 -0.00206 -0.00206 1.80687 A26 1.58547 -0.00010 0.00000 -0.00474 -0.00474 1.58073 A27 1.77840 0.00013 0.00000 0.00093 0.00093 1.77933 A28 2.07446 -0.00001 0.00000 0.00117 0.00116 2.07563 A29 2.08808 -0.00003 0.00000 0.00130 0.00129 2.08937 A30 1.99632 -0.00003 0.00000 0.00051 0.00050 1.99682 D1 1.11656 -0.00019 0.00000 0.00288 0.00288 1.11944 D2 -1.64285 -0.00006 0.00000 -0.00172 -0.00172 -1.64457 D3 -0.60582 -0.00012 0.00000 0.00935 0.00935 -0.59647 D4 2.91796 0.00001 0.00000 0.00475 0.00475 2.92271 D5 3.07945 0.00003 0.00000 0.00322 0.00322 3.08267 D6 0.32004 0.00016 0.00000 -0.00138 -0.00138 0.31866 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09471 0.00003 0.00000 0.00047 0.00046 -2.09424 D9 2.17873 0.00006 0.00000 0.00098 0.00098 2.17970 D10 2.09471 -0.00003 0.00000 -0.00047 -0.00046 2.09424 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.00975 0.00004 0.00000 0.00051 0.00051 -2.00924 D13 -2.17873 -0.00006 0.00000 -0.00098 -0.00098 -2.17970 D14 2.00975 -0.00004 0.00000 -0.00051 -0.00051 2.00924 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.11655 0.00019 0.00000 -0.00288 -0.00288 -1.11943 D17 0.60585 0.00012 0.00000 -0.00938 -0.00939 0.59646 D18 -3.07939 -0.00003 0.00000 -0.00326 -0.00326 -3.08265 D19 1.64286 0.00006 0.00000 0.00172 0.00172 1.64457 D20 -2.91793 -0.00001 0.00000 -0.00479 -0.00479 -2.92272 D21 -0.31998 -0.00016 0.00000 0.00134 0.00134 -0.31865 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17869 -0.00007 0.00000 -0.00101 -0.00101 -2.17970 D24 2.09474 -0.00003 0.00000 -0.00050 -0.00049 2.09425 D25 -2.09474 0.00003 0.00000 0.00050 0.00049 -2.09425 D26 2.00976 -0.00004 0.00000 -0.00052 -0.00052 2.00924 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17869 0.00007 0.00000 0.00101 0.00101 2.17970 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00976 0.00004 0.00000 0.00052 0.00052 -2.00924 D31 1.11655 -0.00019 0.00000 0.00288 0.00288 1.11943 D32 -1.64286 -0.00006 0.00000 -0.00172 -0.00172 -1.64457 D33 3.07939 0.00003 0.00000 0.00326 0.00326 3.08265 D34 0.31998 0.00016 0.00000 -0.00134 -0.00134 0.31865 D35 -0.60585 -0.00012 0.00000 0.00938 0.00939 -0.59646 D36 2.91793 0.00001 0.00000 0.00479 0.00479 2.92272 D37 -1.11656 0.00019 0.00000 -0.00288 -0.00288 -1.11944 D38 0.60582 0.00012 0.00000 -0.00935 -0.00935 0.59647 D39 -3.07945 -0.00003 0.00000 -0.00322 -0.00322 -3.08267 D40 1.64285 0.00006 0.00000 0.00172 0.00172 1.64457 D41 -2.91796 -0.00001 0.00000 -0.00475 -0.00475 -2.92271 D42 -0.32004 -0.00016 0.00000 0.00138 0.00138 -0.31866 Item Value Threshold Converged? Maximum Force 0.000987 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.016256 0.001800 NO RMS Displacement 0.005181 0.001200 NO Predicted change in Energy=-2.817214D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176716 1.220085 -1.101522 2 6 0 0.412009 -0.000001 -1.427404 3 6 0 -0.176653 -1.220120 -1.101533 4 6 0 -0.176653 -1.220120 1.101533 5 6 0 0.412009 -0.000001 1.427404 6 6 0 -0.176716 1.220085 1.101522 7 1 0 0.344712 -2.147026 1.326566 8 1 0 -1.260510 -1.300397 -1.112322 9 1 0 0.344712 -2.147026 -1.326566 10 1 0 -1.260577 1.300302 -1.112317 11 1 0 1.487182 0.000027 1.613407 12 1 0 -1.260577 1.300302 1.112317 13 1 0 0.344595 2.147019 1.326560 14 1 0 0.344595 2.147019 -1.326560 15 1 0 1.487182 0.000027 -1.613407 16 1 0 -1.260510 -1.300397 1.112322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393344 0.000000 3 C 2.440205 1.393343 0.000000 4 C 3.287560 2.868926 2.203066 0.000000 5 C 2.868915 2.854808 2.868926 1.393343 0.000000 6 C 2.203043 2.868915 3.287560 2.440205 1.393344 7 H 4.183890 3.492649 2.650782 1.087022 2.150445 8 H 2.743639 2.141874 1.086879 2.466241 3.307349 9 H 3.414670 2.150445 1.087022 2.650782 3.492649 10 H 1.086879 2.141871 2.743636 3.525415 3.307343 11 H 3.409976 3.225295 3.409986 2.125823 1.091144 12 H 2.466226 3.307343 3.525415 2.743636 2.141871 13 H 2.650765 3.492644 4.183894 3.414669 2.150445 14 H 1.087022 2.150445 3.414669 4.183894 3.492644 15 H 2.125823 1.091144 2.125823 3.409986 3.225295 16 H 3.525414 3.307349 2.466241 1.086879 2.141874 6 7 8 9 10 6 C 0.000000 7 H 3.414670 0.000000 8 H 3.525414 3.040015 0.000000 9 H 4.183890 2.653133 1.827407 0.000000 10 H 2.466226 4.517652 2.600700 3.808796 0.000000 11 H 2.125823 2.448950 4.082954 3.815563 4.082948 12 H 1.086879 3.808796 3.422376 4.517652 2.224634 13 H 1.087022 4.294046 4.517653 5.047565 3.040005 14 H 2.650765 5.047565 3.808798 4.294046 1.827404 15 H 3.409976 3.815563 3.080909 2.448950 3.080907 16 H 2.743639 1.827407 2.224644 3.040015 3.422376 11 12 13 14 15 11 H 0.000000 12 H 3.080907 0.000000 13 H 2.448951 1.827404 0.000000 14 H 3.815559 3.040005 2.653121 0.000000 15 H 3.226814 4.082948 3.815559 2.448951 0.000000 16 H 3.080909 2.600700 3.808798 4.517653 4.082954 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689617 1.021962 1.101522 2 6 0 -0.370790 0.178905 1.427404 3 6 0 -0.370790 -1.175795 1.101533 4 6 0 -0.370790 -1.175795 -1.101533 5 6 0 -0.370790 0.178905 -1.427404 6 6 0 0.689617 1.021962 -1.101522 7 1 0 -1.243131 -1.784068 -1.326566 8 1 0 0.570509 -1.719069 1.112322 9 1 0 -1.243131 -1.784068 1.326566 10 1 0 1.700659 0.623238 1.112317 11 1 0 -1.339138 0.646129 -1.613407 12 1 0 1.700659 0.623238 -1.112317 13 1 0 0.622878 2.083338 -1.326560 14 1 0 0.622878 2.083338 1.326560 15 1 0 -1.339138 0.646129 1.613407 16 1 0 0.570509 -1.719069 -1.112322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423590 3.5746504 2.2834283 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2305328929 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Cope boatTS Opt+Freq B3LYP631Gd logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974845 0.000000 0.000000 0.222884 Ang= 25.76 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.543078624 A.U. after 9 cycles NFock= 9 Conv=0.87D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000001202 0.000012865 -0.000072066 2 6 0.000042213 0.000030049 -0.000266665 3 6 -0.000012814 -0.000013631 0.000068226 4 6 -0.000012814 -0.000013631 -0.000068226 5 6 0.000042213 0.000030049 0.000266665 6 6 0.000001202 0.000012865 0.000072066 7 1 -0.000020276 0.000014151 0.000026491 8 1 0.000004327 0.000001230 -0.000026705 9 1 -0.000020276 0.000014151 -0.000026491 10 1 0.000006181 -0.000009332 0.000023894 11 1 -0.000008508 -0.000017684 -0.000051385 12 1 0.000006181 -0.000009332 -0.000023894 13 1 -0.000012325 -0.000017647 0.000020456 14 1 -0.000012325 -0.000017647 -0.000020456 15 1 -0.000008508 -0.000017684 0.000051385 16 1 0.000004327 0.000001230 0.000026705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266665 RMS 0.000061512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168500 RMS 0.000034506 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03713 0.00248 0.00748 0.01018 0.01300 Eigenvalues --- 0.01476 0.02537 0.02667 0.03218 0.03330 Eigenvalues --- 0.03970 0.04138 0.04418 0.05091 0.05416 Eigenvalues --- 0.05515 0.05565 0.05660 0.05864 0.06178 Eigenvalues --- 0.06919 0.07240 0.08070 0.11008 0.11046 Eigenvalues --- 0.12234 0.13660 0.18591 0.37753 0.37879 Eigenvalues --- 0.38209 0.38332 0.38588 0.38816 0.38834 Eigenvalues --- 0.38881 0.38887 0.38903 0.40953 0.46157 Eigenvalues --- 0.46440 0.54718 Eigenvectors required to have negative eigenvalues: R2 R7 D38 D3 D41 1 -0.58240 0.55073 0.12521 -0.12521 0.12514 D4 D36 D20 D35 D17 1 -0.12514 0.11827 -0.11827 0.11398 -0.11398 RFO step: Lambda0=1.500685765D-07 Lambda=-1.13970145D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066014 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 2.40D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 0.00002 0.00000 0.00028 0.00028 2.63331 R2 4.16315 0.00017 0.00000 0.00128 0.00128 4.16443 R3 2.05390 0.00000 0.00000 -0.00001 -0.00001 2.05389 R4 2.05417 -0.00002 0.00000 -0.00004 -0.00004 2.05414 R5 2.63304 0.00004 0.00000 -0.00011 -0.00011 2.63292 R6 2.06196 -0.00002 0.00000 -0.00004 -0.00004 2.06192 R7 4.16319 0.00010 0.00000 0.00392 0.00392 4.16711 R8 2.05390 -0.00001 0.00000 -0.00002 -0.00002 2.05389 R9 2.05417 -0.00001 0.00000 -0.00003 -0.00003 2.05414 R10 2.63304 0.00004 0.00000 -0.00011 -0.00011 2.63292 R11 2.05417 -0.00001 0.00000 -0.00003 -0.00003 2.05414 R12 2.05390 -0.00001 0.00000 -0.00002 -0.00002 2.05389 R13 2.63304 0.00002 0.00000 0.00028 0.00028 2.63331 R14 2.06196 -0.00002 0.00000 -0.00004 -0.00004 2.06192 R15 2.05390 0.00000 0.00000 -0.00001 -0.00001 2.05389 R16 2.05417 -0.00002 0.00000 -0.00004 -0.00004 2.05414 A1 1.80687 0.00004 0.00000 0.00042 0.00042 1.80729 A2 2.07563 0.00000 0.00000 -0.00029 -0.00029 2.07534 A3 2.08937 -0.00001 0.00000 0.00008 0.00008 2.08945 A4 1.58073 -0.00004 0.00000 -0.00047 -0.00047 1.58026 A5 1.77933 0.00001 0.00000 0.00034 0.00034 1.77967 A6 1.99682 0.00001 0.00000 0.00003 0.00003 1.99685 A7 2.13362 -0.00010 0.00000 -0.00041 -0.00041 2.13321 A8 2.04450 0.00005 0.00000 0.00019 0.00019 2.04469 A9 2.04450 0.00003 0.00000 -0.00002 -0.00002 2.04448 A10 1.80686 0.00005 0.00000 -0.00006 -0.00006 1.80680 A11 2.07563 -0.00001 0.00000 0.00006 0.00006 2.07569 A12 2.08937 -0.00002 0.00000 0.00015 0.00015 2.08952 A13 1.58072 -0.00001 0.00000 -0.00055 -0.00055 1.58018 A14 1.77932 0.00001 0.00000 0.00010 0.00010 1.77942 A15 1.99682 0.00000 0.00000 0.00004 0.00004 1.99686 A16 1.80686 0.00005 0.00000 -0.00006 -0.00006 1.80680 A17 1.77932 0.00001 0.00000 0.00010 0.00010 1.77942 A18 1.58072 -0.00001 0.00000 -0.00055 -0.00055 1.58018 A19 2.08937 -0.00002 0.00000 0.00015 0.00015 2.08952 A20 2.07563 -0.00001 0.00000 0.00006 0.00006 2.07569 A21 1.99682 0.00000 0.00000 0.00004 0.00004 1.99686 A22 2.13362 -0.00010 0.00000 -0.00041 -0.00041 2.13321 A23 2.04450 0.00003 0.00000 -0.00002 -0.00002 2.04448 A24 2.04450 0.00005 0.00000 0.00019 0.00019 2.04469 A25 1.80687 0.00004 0.00000 0.00042 0.00042 1.80729 A26 1.58073 -0.00004 0.00000 -0.00047 -0.00047 1.58026 A27 1.77933 0.00001 0.00000 0.00034 0.00034 1.77967 A28 2.07563 0.00000 0.00000 -0.00029 -0.00029 2.07534 A29 2.08937 -0.00001 0.00000 0.00008 0.00008 2.08945 A30 1.99682 0.00001 0.00000 0.00003 0.00003 1.99685 D1 1.11944 -0.00004 0.00000 -0.00003 -0.00003 1.11941 D2 -1.64457 0.00000 0.00000 0.00070 0.00071 -1.64386 D3 -0.59647 -0.00002 0.00000 0.00037 0.00037 -0.59610 D4 2.92271 0.00003 0.00000 0.00111 0.00111 2.92382 D5 3.08267 0.00000 0.00000 0.00073 0.00073 3.08340 D6 0.31866 0.00004 0.00000 0.00147 0.00147 0.32013 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09424 0.00001 0.00000 0.00037 0.00037 -2.09388 D9 2.17970 0.00001 0.00000 0.00042 0.00042 2.18012 D10 2.09424 -0.00001 0.00000 -0.00037 -0.00037 2.09388 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.00924 0.00000 0.00000 0.00005 0.00005 -2.00919 D13 -2.17970 -0.00001 0.00000 -0.00042 -0.00042 -2.18012 D14 2.00924 0.00000 0.00000 -0.00005 -0.00005 2.00919 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.11943 0.00003 0.00000 0.00027 0.00027 -1.11917 D17 0.59646 0.00005 0.00000 -0.00040 -0.00040 0.59606 D18 -3.08265 0.00000 0.00000 0.00012 0.00012 -3.08254 D19 1.64457 0.00000 0.00000 -0.00042 -0.00042 1.64415 D20 -2.92272 0.00001 0.00000 -0.00109 -0.00109 -2.92381 D21 -0.31865 -0.00004 0.00000 -0.00058 -0.00058 -0.31922 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17970 -0.00001 0.00000 -0.00019 -0.00019 -2.17989 D24 2.09425 -0.00001 0.00000 -0.00010 -0.00010 2.09414 D25 -2.09425 0.00001 0.00000 0.00010 0.00010 -2.09414 D26 2.00924 0.00000 0.00000 -0.00008 -0.00008 2.00916 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17970 0.00001 0.00000 0.00019 0.00019 2.17989 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00924 0.00000 0.00000 0.00008 0.00008 -2.00916 D31 1.11943 -0.00003 0.00000 -0.00027 -0.00027 1.11917 D32 -1.64457 0.00000 0.00000 0.00042 0.00042 -1.64415 D33 3.08265 0.00000 0.00000 -0.00012 -0.00012 3.08254 D34 0.31865 0.00004 0.00000 0.00058 0.00058 0.31922 D35 -0.59646 -0.00005 0.00000 0.00040 0.00040 -0.59606 D36 2.92272 -0.00001 0.00000 0.00109 0.00109 2.92381 D37 -1.11944 0.00004 0.00000 0.00003 0.00003 -1.11941 D38 0.59647 0.00002 0.00000 -0.00037 -0.00037 0.59610 D39 -3.08267 0.00000 0.00000 -0.00073 -0.00073 -3.08340 D40 1.64457 0.00000 0.00000 -0.00070 -0.00071 1.64386 D41 -2.92271 -0.00003 0.00000 -0.00111 -0.00111 -2.92382 D42 -0.31866 -0.00004 0.00000 -0.00147 -0.00147 -0.32013 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002148 0.001800 NO RMS Displacement 0.000660 0.001200 YES Predicted change in Energy=-4.948167D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176608 1.220034 -1.101860 2 6 0 0.412247 0.000006 -1.428347 3 6 0 -0.176621 -1.219970 -1.102571 4 6 0 -0.176621 -1.219970 1.102571 5 6 0 0.412247 0.000006 1.428347 6 6 0 -0.176608 1.220034 1.101860 7 1 0 0.344384 -2.147037 1.327703 8 1 0 -1.260498 -1.299937 -1.112765 9 1 0 0.344384 -2.147037 -1.327703 10 1 0 -1.260507 1.299739 -1.112145 11 1 0 1.487473 -0.000104 1.613914 12 1 0 -1.260507 1.299739 1.112145 13 1 0 0.344173 2.147158 1.327255 14 1 0 0.344173 2.147158 -1.327255 15 1 0 1.487473 -0.000104 -1.613914 16 1 0 -1.260498 -1.299937 1.112765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393489 0.000000 3 C 2.440004 1.393283 0.000000 4 C 3.288334 2.870653 2.205141 0.000000 5 C 2.870047 2.856694 2.870653 1.393283 0.000000 6 C 2.203721 2.870047 3.288334 2.440004 1.393489 7 H 4.184659 3.494311 2.652758 1.087006 2.150471 8 H 2.743208 2.141850 1.086871 2.467569 3.308349 9 H 3.414616 2.150471 1.087006 2.652758 3.494311 10 H 1.086874 2.141821 2.742962 3.525438 3.307796 11 H 3.410767 3.226680 3.411242 2.125736 1.091121 12 H 2.466376 3.307796 3.525438 2.742962 2.141821 13 H 2.651673 3.494028 4.184833 3.414566 2.150608 14 H 1.087002 2.150608 3.414566 4.184833 3.494028 15 H 2.126053 1.091121 2.125736 3.411242 3.226680 16 H 3.525569 3.308349 2.467569 1.086871 2.141850 6 7 8 9 10 6 C 0.000000 7 H 3.414616 0.000000 8 H 3.525569 3.041234 0.000000 9 H 4.184659 2.655406 1.827409 0.000000 10 H 2.466376 4.517610 2.599677 3.808202 0.000000 11 H 2.126053 2.449059 4.083587 3.816947 4.083183 12 H 1.086874 3.808202 3.421775 4.517610 2.224291 13 H 1.087002 4.294194 4.517867 5.048653 3.040360 14 H 2.651673 5.048653 3.808338 4.294194 1.827399 15 H 3.410767 3.816947 3.080919 2.449059 3.081032 16 H 2.743208 1.827409 2.225529 3.041234 3.421775 11 12 13 14 15 11 H 0.000000 12 H 3.081032 0.000000 13 H 2.449498 1.827399 0.000000 14 H 3.816849 3.040360 2.654509 0.000000 15 H 3.227828 4.083183 3.816849 2.449498 0.000000 16 H 3.080919 2.599677 3.808338 4.517867 4.083587 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177011 1.220023 1.101860 2 6 0 -0.411850 -0.000002 1.428347 3 6 0 0.177011 -1.219982 1.102571 4 6 0 0.177011 -1.219982 -1.102571 5 6 0 -0.411850 -0.000002 -1.428347 6 6 0 0.177011 1.220023 -1.101860 7 1 0 -0.343998 -2.147045 -1.327703 8 1 0 1.260888 -1.299954 1.112765 9 1 0 -0.343998 -2.147045 1.327703 10 1 0 1.260911 1.299723 1.112145 11 1 0 -1.487075 -0.000107 -1.613914 12 1 0 1.260911 1.299723 -1.112145 13 1 0 -0.343765 2.147149 -1.327255 14 1 0 -0.343765 2.147149 1.327255 15 1 0 -1.487075 -0.000107 1.613914 16 1 0 1.260888 -1.299954 -1.112765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428337 3.5707262 2.2820271 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1900576763 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Cope boatTS Opt+Freq B3LYP631Gd logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974847 0.000000 0.000000 -0.222877 Ang= -25.76 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.543092633 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000015956 -0.000020891 -0.000014007 2 6 -0.000061915 -0.000037786 0.000133404 3 6 0.000027826 0.000025556 -0.000163165 4 6 0.000027826 0.000025556 0.000163165 5 6 -0.000061915 -0.000037786 -0.000133404 6 6 0.000015956 -0.000020891 0.000014007 7 1 0.000001377 0.000009118 0.000001535 8 1 0.000009693 0.000003890 0.000011151 9 1 0.000001377 0.000009118 -0.000001535 10 1 0.000012605 0.000010102 -0.000039845 11 1 -0.000007650 0.000016190 0.000047172 12 1 0.000012605 0.000010102 0.000039845 13 1 0.000002107 -0.000006179 0.000004139 14 1 0.000002107 -0.000006179 -0.000004139 15 1 -0.000007650 0.000016190 -0.000047172 16 1 0.000009693 0.000003890 -0.000011151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163165 RMS 0.000048636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102364 RMS 0.000021584 Search for a saddle point. Step number 4 out of a maximum of 98 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 --- -0.04934 -0.00042 0.00248 0.00748 0.01300 Eigenvalues --- 0.02113 0.02537 0.02947 0.03276 0.03329 Eigenvalues --- 0.03970 0.04138 0.04418 0.05112 0.05280 Eigenvalues --- 0.05416 0.05565 0.05660 0.06164 0.06259 Eigenvalues --- 0.06452 0.07244 0.07817 0.11008 0.11046 Eigenvalues --- 0.12269 0.13660 0.19425 0.37753 0.37862 Eigenvalues --- 0.38209 0.38332 0.38589 0.38810 0.38816 Eigenvalues --- 0.38881 0.38887 0.38894 0.40953 0.46157 Eigenvalues --- 0.46440 0.54677 Eigenvectors required to have negative eigenvalues: R7 R2 D17 D35 D20 1 0.70067 -0.39452 -0.15594 0.15594 -0.14017 D36 D5 D39 A18 A13 1 0.14017 0.11847 -0.11847 -0.11589 -0.11589 RFO step: Lambda0=2.175281995D-07 Lambda=-4.34974663D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.02539054 RMS(Int)= 0.00473276 Iteration 2 RMS(Cart)= 0.00662249 RMS(Int)= 0.00041642 Iteration 3 RMS(Cart)= 0.00000909 RMS(Int)= 0.00041639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041639 ClnCor: largest displacement from symmetrization is 8.95D-07 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63331 -0.00004 0.00000 -0.01863 -0.01864 2.61467 R2 4.16443 0.00002 0.00000 0.24376 0.24372 4.40815 R3 2.05389 -0.00001 0.00000 -0.00175 -0.00175 2.05214 R4 2.05414 0.00000 0.00000 -0.00169 -0.00169 2.05245 R5 2.63292 -0.00006 0.00000 -0.00154 -0.00153 2.63139 R6 2.06192 0.00000 0.00000 0.00043 0.00043 2.06235 R7 4.16711 0.00010 0.00000 0.13956 0.13961 4.30672 R8 2.05389 -0.00001 0.00000 -0.00137 -0.00137 2.05252 R9 2.05414 -0.00001 0.00000 -0.00171 -0.00171 2.05244 R10 2.63292 -0.00006 0.00000 -0.00154 -0.00153 2.63139 R11 2.05414 -0.00001 0.00000 -0.00171 -0.00171 2.05244 R12 2.05389 -0.00001 0.00000 -0.00137 -0.00137 2.05252 R13 2.63331 -0.00004 0.00000 -0.01863 -0.01864 2.61467 R14 2.06192 0.00000 0.00000 0.00043 0.00043 2.06235 R15 2.05389 -0.00001 0.00000 -0.00175 -0.00175 2.05214 R16 2.05414 0.00000 0.00000 -0.00169 -0.00169 2.05245 A1 1.80729 -0.00001 0.00000 -0.03717 -0.03689 1.77040 A2 2.07534 0.00000 0.00000 0.01565 0.01390 2.08924 A3 2.08945 -0.00001 0.00000 0.01344 0.01252 2.10197 A4 1.58026 0.00002 0.00000 -0.03758 -0.03733 1.54293 A5 1.77967 0.00001 0.00000 -0.00455 -0.00445 1.77521 A6 1.99685 0.00000 0.00000 0.01199 0.01108 2.00792 A7 2.13321 0.00006 0.00000 0.02361 0.02311 2.15633 A8 2.04469 -0.00004 0.00000 -0.00324 -0.00393 2.04076 A9 2.04448 -0.00001 0.00000 -0.00006 -0.00069 2.04379 A10 1.80680 -0.00002 0.00000 -0.01838 -0.01799 1.78881 A11 2.07569 0.00000 0.00000 0.00603 0.00553 2.08122 A12 2.08952 0.00000 0.00000 0.00597 0.00567 2.09519 A13 1.58018 0.00000 0.00000 -0.02095 -0.02107 1.55911 A14 1.77942 0.00002 0.00000 -0.00259 -0.00268 1.77674 A15 1.99686 0.00000 0.00000 0.00973 0.00951 2.00637 A16 1.80680 -0.00002 0.00000 -0.01838 -0.01799 1.78881 A17 1.77942 0.00002 0.00000 -0.00259 -0.00268 1.77674 A18 1.58018 0.00000 0.00000 -0.02095 -0.02107 1.55911 A19 2.08952 0.00000 0.00000 0.00597 0.00567 2.09519 A20 2.07569 0.00000 0.00000 0.00603 0.00553 2.08122 A21 1.99686 0.00000 0.00000 0.00973 0.00951 2.00637 A22 2.13321 0.00006 0.00000 0.02361 0.02311 2.15633 A23 2.04448 -0.00001 0.00000 -0.00006 -0.00069 2.04379 A24 2.04469 -0.00004 0.00000 -0.00324 -0.00393 2.04076 A25 1.80729 -0.00001 0.00000 -0.03717 -0.03689 1.77040 A26 1.58026 0.00002 0.00000 -0.03758 -0.03733 1.54293 A27 1.77967 0.00001 0.00000 -0.00455 -0.00445 1.77521 A28 2.07534 0.00000 0.00000 0.01565 0.01390 2.08924 A29 2.08945 -0.00001 0.00000 0.01344 0.01252 2.10197 A30 1.99685 0.00000 0.00000 0.01199 0.01108 2.00792 D1 1.11941 0.00001 0.00000 0.04098 0.04104 1.16045 D2 -1.64386 -0.00002 0.00000 -0.01934 -0.01934 -1.66321 D3 -0.59610 -0.00001 0.00000 0.10258 0.10297 -0.49313 D4 2.92382 -0.00004 0.00000 0.04225 0.04259 2.96641 D5 3.08340 0.00001 0.00000 0.01529 0.01509 3.09849 D6 0.32013 -0.00001 0.00000 -0.04504 -0.04529 0.27484 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09388 0.00000 0.00000 -0.00004 -0.00066 -2.09454 D9 2.18012 -0.00001 0.00000 -0.00290 -0.00315 2.17697 D10 2.09388 0.00000 0.00000 0.00004 0.00066 2.09454 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.00919 0.00000 0.00000 -0.00286 -0.00248 -2.01167 D13 -2.18012 0.00001 0.00000 0.00290 0.00315 -2.17697 D14 2.00919 0.00000 0.00000 0.00286 0.00248 2.01167 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.11917 0.00000 0.00000 -0.05031 -0.05036 -1.16953 D17 0.59606 -0.00002 0.00000 -0.08415 -0.08425 0.51181 D18 -3.08254 0.00000 0.00000 -0.03684 -0.03690 -3.11944 D19 1.64415 0.00002 0.00000 0.00936 0.00947 1.65362 D20 -2.92381 0.00000 0.00000 -0.02448 -0.02442 -2.94823 D21 -0.31922 0.00001 0.00000 0.02283 0.02293 -0.29629 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17989 0.00000 0.00000 0.00232 0.00237 -2.17752 D24 2.09414 0.00000 0.00000 -0.00241 -0.00224 2.09190 D25 -2.09414 0.00000 0.00000 0.00241 0.00224 -2.09190 D26 2.00916 0.00000 0.00000 0.00473 0.00461 2.01377 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17989 0.00000 0.00000 -0.00232 -0.00237 2.17752 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00916 0.00000 0.00000 -0.00473 -0.00461 -2.01377 D31 1.11917 0.00000 0.00000 0.05031 0.05036 1.16953 D32 -1.64415 -0.00002 0.00000 -0.00936 -0.00947 -1.65362 D33 3.08254 0.00000 0.00000 0.03684 0.03690 3.11944 D34 0.31922 -0.00001 0.00000 -0.02283 -0.02293 0.29629 D35 -0.59606 0.00002 0.00000 0.08415 0.08425 -0.51181 D36 2.92381 0.00000 0.00000 0.02448 0.02442 2.94823 D37 -1.11941 -0.00001 0.00000 -0.04098 -0.04104 -1.16045 D38 0.59610 0.00001 0.00000 -0.10258 -0.10297 0.49313 D39 -3.08340 -0.00001 0.00000 -0.01529 -0.01509 -3.09849 D40 1.64386 0.00002 0.00000 0.01934 0.01934 1.66321 D41 -2.92382 0.00004 0.00000 -0.04225 -0.04259 -2.96641 D42 -0.32013 0.00001 0.00000 0.04504 0.04529 -0.27484 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.121859 0.001800 NO RMS Displacement 0.030355 0.001200 NO Predicted change in Energy=-5.654067D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177625 1.222023 -1.166346 2 6 0 0.412214 0.000858 -1.440693 3 6 0 -0.178048 -1.223831 -1.139509 4 6 0 -0.178048 -1.223831 1.139509 5 6 0 0.412214 0.000858 1.440693 6 6 0 -0.177625 1.222023 1.166346 7 1 0 0.345551 -2.149107 1.361606 8 1 0 -1.261307 -1.301942 -1.126812 9 1 0 0.345551 -2.149107 -1.361606 10 1 0 -1.260197 1.302038 -1.136088 11 1 0 1.487593 0.002092 1.626695 12 1 0 -1.260197 1.302038 1.136088 13 1 0 0.345861 2.147758 1.386819 14 1 0 0.345861 2.147758 -1.386819 15 1 0 1.487593 0.002092 -1.626695 16 1 0 -1.261307 -1.301942 1.126812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383626 0.000000 3 C 2.446000 1.392474 0.000000 4 C 3.361423 2.916456 2.279019 0.000000 5 C 2.938674 2.881386 2.916456 1.392474 0.000000 6 C 2.332691 2.938674 3.361423 2.446000 1.383626 7 H 4.246030 3.532658 2.717696 1.086103 2.152452 8 H 2.747058 2.143941 1.086145 2.513118 3.330172 9 H 3.417069 2.152452 1.086103 2.717696 3.532658 10 H 1.085947 2.140751 2.747921 3.567829 3.336140 11 H 3.473076 3.250433 3.453858 2.124758 1.091347 12 H 2.545499 3.336140 3.567829 2.747921 2.140751 13 H 2.765804 3.550832 4.245518 3.421001 2.148601 14 H 1.086108 2.148601 3.421001 4.245518 3.550832 15 H 2.114971 1.091347 2.124758 3.453858 3.250433 16 H 3.578175 3.330172 2.513118 1.086145 2.143941 6 7 8 9 10 6 C 0.000000 7 H 3.417069 0.000000 8 H 3.578175 3.080893 0.000000 9 H 4.246030 2.723211 1.831613 0.000000 10 H 2.545499 4.552725 2.603997 3.813095 0.000000 11 H 2.114971 2.449938 4.103506 3.855109 4.107698 12 H 1.085947 3.813095 3.449845 4.552725 2.272176 13 H 1.086108 4.296939 4.560894 5.100675 3.108009 14 H 2.765804 5.100675 3.814580 4.296939 1.832356 15 H 3.473076 3.855109 3.083317 2.449938 3.079108 16 H 2.747058 1.831613 2.253624 3.080893 3.449845 11 12 13 14 15 11 H 0.000000 12 H 3.079108 0.000000 13 H 2.442329 1.832356 0.000000 14 H 3.871524 3.108009 2.773638 0.000000 15 H 3.253390 4.107698 3.871524 2.442329 0.000000 16 H 3.083317 2.603997 3.814580 4.560894 4.103506 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690543 1.023966 1.166346 2 6 0 -0.370998 0.179997 1.440693 3 6 0 -0.370998 -1.179515 1.139509 4 6 0 -0.370998 -1.179515 -1.139509 5 6 0 -0.370998 0.179997 -1.440693 6 6 0 0.690543 1.023966 -1.166346 7 1 0 -1.244401 -1.785699 -1.361606 8 1 0 0.570919 -1.720201 1.126812 9 1 0 -1.244401 -1.785699 1.361606 10 1 0 1.700497 0.626024 1.136088 11 1 0 -1.339195 0.648009 -1.626695 12 1 0 1.700497 0.626024 -1.136088 13 1 0 0.620900 2.085179 -1.386819 14 1 0 0.620900 2.085179 1.386819 15 1 0 -1.339195 0.648009 1.626695 16 1 0 0.570919 -1.720201 -1.126812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4266068 3.3992094 2.2072569 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.2186849411 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Cope boatTS Opt+Freq B3LYP631Gd logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974890 0.000000 0.000000 0.222686 Ang= 25.73 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542550535 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001611639 0.000966207 0.000683387 2 6 0.002964234 0.000512135 -0.001371932 3 6 -0.001174777 -0.000850401 0.006117632 4 6 -0.001174777 -0.000850401 -0.006117632 5 6 0.002964234 0.000512135 0.001371932 6 6 -0.001611639 0.000966207 -0.000683387 7 1 0.000111363 -0.000149813 -0.000259747 8 1 -0.000211390 -0.000190236 -0.000731734 9 1 0.000111363 -0.000149813 0.000259747 10 1 -0.000308777 0.000041264 0.000324982 11 1 -0.000098884 -0.000365339 0.000252752 12 1 -0.000308777 0.000041264 -0.000324982 13 1 0.000329870 0.000036181 -0.000527374 14 1 0.000329870 0.000036181 0.000527374 15 1 -0.000098884 -0.000365339 -0.000252752 16 1 -0.000211390 -0.000190236 0.000731734 ------------------------------------------------------------------- Cartesian Forces: Max 0.006117632 RMS 0.001527177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004486027 RMS 0.000707592 Search for a saddle point. Step number 5 out of a maximum of 98 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 --- -0.04669 0.00248 0.00748 0.00785 0.01300 Eigenvalues --- 0.02109 0.02535 0.02947 0.03279 0.03328 Eigenvalues --- 0.03966 0.04135 0.04415 0.05110 0.05415 Eigenvalues --- 0.05467 0.05562 0.05658 0.06163 0.06234 Eigenvalues --- 0.06743 0.07239 0.07904 0.10995 0.11027 Eigenvalues --- 0.12246 0.13640 0.19458 0.37753 0.37847 Eigenvalues --- 0.38209 0.38332 0.38588 0.38774 0.38816 Eigenvalues --- 0.38880 0.38887 0.38897 0.40942 0.46140 Eigenvalues --- 0.46434 0.54739 Eigenvectors required to have negative eigenvalues: R7 R2 D36 D20 D17 1 -0.61114 0.51551 -0.12907 0.12907 0.12288 D35 D38 D3 D41 D4 1 -0.12288 -0.11878 0.11878 -0.11708 0.11708 RFO step: Lambda0=2.156794744D-04 Lambda=-1.11952216D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02506223 RMS(Int)= 0.00161816 Iteration 2 RMS(Cart)= 0.00207009 RMS(Int)= 0.00030726 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00030726 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030726 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61467 0.00169 0.00000 0.01720 0.01720 2.63187 R2 4.40815 -0.00107 0.00000 -0.21460 -0.21462 4.19353 R3 2.05214 0.00032 0.00000 0.00154 0.00154 2.05368 R4 2.05245 0.00008 0.00000 0.00145 0.00145 2.05390 R5 2.63139 0.00184 0.00000 0.00077 0.00078 2.63217 R6 2.06235 -0.00005 0.00000 -0.00048 -0.00048 2.06186 R7 4.30672 -0.00449 0.00000 -0.11674 -0.11672 4.19000 R8 2.05252 0.00022 0.00000 0.00114 0.00114 2.05366 R9 2.05244 0.00013 0.00000 0.00145 0.00145 2.05389 R10 2.63139 0.00184 0.00000 0.00077 0.00078 2.63217 R11 2.05244 0.00013 0.00000 0.00145 0.00145 2.05389 R12 2.05252 0.00022 0.00000 0.00114 0.00114 2.05366 R13 2.61467 0.00169 0.00000 0.01720 0.01720 2.63187 R14 2.06235 -0.00005 0.00000 -0.00048 -0.00048 2.06186 R15 2.05214 0.00032 0.00000 0.00154 0.00154 2.05368 R16 2.05245 0.00008 0.00000 0.00145 0.00145 2.05390 A1 1.77040 -0.00005 0.00000 0.03192 0.03212 1.80252 A2 2.08924 0.00014 0.00000 -0.01074 -0.01205 2.07719 A3 2.10197 0.00001 0.00000 -0.01031 -0.01098 2.09099 A4 1.54293 -0.00017 0.00000 0.03275 0.03290 1.57583 A5 1.77521 -0.00029 0.00000 0.00323 0.00328 1.77849 A6 2.00792 0.00008 0.00000 -0.00845 -0.00912 1.99880 A7 2.15633 -0.00136 0.00000 -0.02037 -0.02068 2.13565 A8 2.04076 0.00101 0.00000 0.00480 0.00431 2.04507 A9 2.04379 0.00030 0.00000 0.00165 0.00121 2.04500 A10 1.78881 0.00059 0.00000 0.01406 0.01437 1.80318 A11 2.08122 -0.00008 0.00000 -0.00388 -0.00420 2.07702 A12 2.09519 -0.00006 0.00000 -0.00407 -0.00426 2.09093 A13 1.55911 0.00038 0.00000 0.01721 0.01710 1.57621 A14 1.77674 -0.00056 0.00000 0.00134 0.00126 1.77800 A15 2.00637 -0.00006 0.00000 -0.00750 -0.00762 1.99875 A16 1.78881 0.00059 0.00000 0.01406 0.01437 1.80318 A17 1.77674 -0.00056 0.00000 0.00134 0.00126 1.77800 A18 1.55911 0.00038 0.00000 0.01721 0.01710 1.57621 A19 2.09519 -0.00006 0.00000 -0.00407 -0.00426 2.09093 A20 2.08122 -0.00008 0.00000 -0.00388 -0.00420 2.07702 A21 2.00637 -0.00006 0.00000 -0.00750 -0.00762 1.99875 A22 2.15633 -0.00136 0.00000 -0.02037 -0.02068 2.13565 A23 2.04379 0.00030 0.00000 0.00165 0.00121 2.04500 A24 2.04076 0.00101 0.00000 0.00480 0.00431 2.04507 A25 1.77040 -0.00005 0.00000 0.03192 0.03212 1.80252 A26 1.54293 -0.00017 0.00000 0.03275 0.03290 1.57583 A27 1.77521 -0.00029 0.00000 0.00323 0.00328 1.77849 A28 2.08924 0.00014 0.00000 -0.01074 -0.01205 2.07719 A29 2.10197 0.00001 0.00000 -0.01031 -0.01098 2.09099 A30 2.00792 0.00008 0.00000 -0.00845 -0.00912 1.99880 D1 1.16045 -0.00004 0.00000 -0.03384 -0.03378 1.12666 D2 -1.66321 0.00005 0.00000 0.01640 0.01641 -1.64680 D3 -0.49313 0.00015 0.00000 -0.08855 -0.08823 -0.58135 D4 2.96641 0.00024 0.00000 -0.03831 -0.03803 2.92837 D5 3.09849 -0.00044 0.00000 -0.01182 -0.01197 3.08653 D6 0.27484 -0.00034 0.00000 0.03843 0.03822 0.31307 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09454 -0.00010 0.00000 0.00117 0.00068 -2.09387 D9 2.17697 -0.00013 0.00000 0.00252 0.00232 2.17930 D10 2.09454 0.00010 0.00000 -0.00117 -0.00068 2.09387 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01167 -0.00003 0.00000 0.00135 0.00165 -2.01002 D13 -2.17697 0.00013 0.00000 -0.00252 -0.00232 -2.17930 D14 2.01167 0.00003 0.00000 -0.00135 -0.00165 2.01002 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.16953 -0.00029 0.00000 0.04258 0.04254 -1.12699 D17 0.51181 0.00048 0.00000 0.07006 0.06999 0.58180 D18 -3.11944 0.00002 0.00000 0.03282 0.03275 -3.08669 D19 1.65362 -0.00026 0.00000 -0.00722 -0.00713 1.64648 D20 -2.94823 0.00051 0.00000 0.02026 0.02032 -2.92791 D21 -0.29629 0.00004 0.00000 -0.01699 -0.01692 -0.31321 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17752 0.00005 0.00000 -0.00181 -0.00178 -2.17930 D24 2.09190 0.00008 0.00000 0.00188 0.00198 2.09388 D25 -2.09190 -0.00008 0.00000 -0.00188 -0.00198 -2.09388 D26 2.01377 -0.00003 0.00000 -0.00369 -0.00377 2.01000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17752 -0.00005 0.00000 0.00181 0.00178 2.17930 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01377 0.00003 0.00000 0.00369 0.00377 -2.01000 D31 1.16953 0.00029 0.00000 -0.04258 -0.04254 1.12699 D32 -1.65362 0.00026 0.00000 0.00722 0.00713 -1.64648 D33 3.11944 -0.00002 0.00000 -0.03282 -0.03275 3.08669 D34 0.29629 -0.00004 0.00000 0.01699 0.01692 0.31321 D35 -0.51181 -0.00048 0.00000 -0.07006 -0.06999 -0.58180 D36 2.94823 -0.00051 0.00000 -0.02026 -0.02032 2.92791 D37 -1.16045 0.00004 0.00000 0.03384 0.03378 -1.12666 D38 0.49313 -0.00015 0.00000 0.08855 0.08823 0.58135 D39 -3.09849 0.00044 0.00000 0.01182 0.01197 -3.08653 D40 1.66321 -0.00005 0.00000 -0.01640 -0.01641 1.64680 D41 -2.96641 -0.00024 0.00000 0.03831 0.03803 -2.92837 D42 -0.27484 0.00034 0.00000 -0.03843 -0.03822 -0.31307 Item Value Threshold Converged? Maximum Force 0.004486 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.107311 0.001800 NO RMS Displacement 0.026663 0.001200 NO Predicted change in Energy=-5.098495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176963 1.220324 -1.109559 2 6 0 0.413116 -0.000001 -1.429406 3 6 0 -0.176881 -1.220301 -1.108627 4 6 0 -0.176881 -1.220301 1.108627 5 6 0 0.413116 -0.000001 1.429406 6 6 0 -0.176963 1.220324 1.109559 7 1 0 0.344160 -2.147559 1.332224 8 1 0 -1.260741 -1.299279 -1.114506 9 1 0 0.344160 -2.147559 -1.332224 10 1 0 -1.260842 1.299233 -1.115032 11 1 0 1.488207 -0.000045 1.615573 12 1 0 -1.260842 1.299233 1.115032 13 1 0 0.343986 2.147517 1.333675 14 1 0 0.343986 2.147517 -1.333675 15 1 0 1.488207 -0.000045 -1.615573 16 1 0 -1.260741 -1.299279 1.114506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392727 0.000000 3 C 2.440625 1.392885 0.000000 4 C 3.298030 2.877298 2.217255 0.000000 5 C 2.878147 2.858813 2.877298 1.392885 0.000000 6 C 2.219118 2.878147 3.298030 2.440625 1.392727 7 H 4.192434 3.499051 2.662526 1.086870 2.150861 8 H 2.742809 2.142214 1.086750 2.474533 3.310802 9 H 3.415228 2.150861 1.086870 2.662526 3.499051 10 H 1.086761 2.142189 2.742820 3.530960 3.311240 11 H 3.418835 3.229198 3.418013 2.125686 1.091091 12 H 2.475848 3.311240 3.530960 2.742820 2.142189 13 H 2.664670 3.500176 4.192654 3.415282 2.150763 14 H 1.086878 2.150763 3.415282 4.192654 3.500176 15 H 2.125591 1.091091 2.125686 3.418013 3.229198 16 H 3.531209 3.310802 2.474533 1.086750 2.142214 6 7 8 9 10 6 C 0.000000 7 H 3.415228 0.000000 8 H 3.531209 3.046600 0.000000 9 H 4.192434 2.664447 1.828302 0.000000 10 H 2.475848 4.521666 2.598512 3.808356 0.000000 11 H 2.125591 2.449684 4.086326 3.822325 4.086758 12 H 1.086761 3.808356 3.423902 4.521666 2.230064 13 H 1.086878 4.295077 4.522073 5.055165 3.048151 14 H 2.664670 5.055165 3.808358 4.295077 1.828349 15 H 3.418835 3.822325 3.081525 2.449684 3.081547 16 H 2.742809 1.828302 2.229012 3.046600 3.423902 11 12 13 14 15 11 H 0.000000 12 H 3.081547 0.000000 13 H 2.449639 1.828349 0.000000 14 H 3.823523 3.048151 2.667350 0.000000 15 H 3.231145 4.086758 3.823523 2.449639 0.000000 16 H 3.081525 2.598512 3.808358 4.522073 4.086326 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371510 1.175860 1.109559 2 6 0 -0.371510 -0.179642 1.429406 3 6 0 0.690871 -1.021410 1.108627 4 6 0 0.690871 -1.021410 -1.108627 5 6 0 -0.371510 -0.179642 -1.429406 6 6 0 -0.371510 1.175860 -1.109559 7 1 0 0.625446 -2.083018 -1.332224 8 1 0 1.701025 -0.620685 1.114506 9 1 0 0.625446 -2.083018 1.332224 10 1 0 0.569928 1.718735 1.115032 11 1 0 -1.339370 -0.647691 -1.615573 12 1 0 0.569928 1.718735 -1.115032 13 1 0 -1.244134 1.783810 -1.333675 14 1 0 -1.244134 1.783810 1.333675 15 1 0 -1.339370 -0.647691 1.615573 16 1 0 1.701025 -0.620685 -1.114506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4402189 3.5476151 2.2724757 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9214177985 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Cope boatTS Opt+Freq B3LYP631Gd logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.900551 0.000000 0.000000 -0.434751 Ang= -51.54 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543066979 A.U. after 13 cycles NFock= 13 Conv=0.17D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000042567 -0.000092646 0.000431077 2 6 -0.000060157 0.000054131 -0.000284598 3 6 0.000026602 0.000011446 0.000519289 4 6 0.000026602 0.000011446 -0.000519289 5 6 -0.000060157 0.000054131 0.000284598 6 6 0.000042567 -0.000092646 -0.000431077 7 1 0.000003534 -0.000006654 -0.000006396 8 1 -0.000007399 -0.000015716 -0.000054127 9 1 0.000003534 -0.000006654 0.000006396 10 1 -0.000003352 0.000017972 -0.000055603 11 1 -0.000003722 0.000021131 -0.000025595 12 1 -0.000003352 0.000017972 0.000055603 13 1 0.000001926 0.000010336 -0.000040573 14 1 0.000001926 0.000010336 0.000040573 15 1 -0.000003722 0.000021131 0.000025595 16 1 -0.000007399 -0.000015716 0.000054127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519289 RMS 0.000153283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323250 RMS 0.000054588 Search for a saddle point. Step number 6 out of a maximum of 98 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 --- -0.04578 0.00248 0.00748 0.00757 0.01300 Eigenvalues --- 0.02098 0.02537 0.02936 0.03260 0.03330 Eigenvalues --- 0.03970 0.04138 0.04418 0.05110 0.05416 Eigenvalues --- 0.05505 0.05565 0.05660 0.06159 0.06226 Eigenvalues --- 0.06859 0.07244 0.08023 0.11008 0.11045 Eigenvalues --- 0.12266 0.13660 0.19451 0.37753 0.37806 Eigenvalues --- 0.38209 0.38332 0.38588 0.38708 0.38816 Eigenvalues --- 0.38880 0.38887 0.38897 0.40941 0.46155 Eigenvalues --- 0.46440 0.54650 Eigenvectors required to have negative eigenvalues: R7 R2 D36 D20 D35 1 0.60412 -0.52557 0.13245 -0.13245 0.12830 D17 D41 D4 D38 D3 1 -0.12830 0.11096 -0.11096 0.10980 -0.10980 RFO step: Lambda0=9.655966084D-08 Lambda=-2.60069959D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00426293 RMS(Int)= 0.00001528 Iteration 2 RMS(Cart)= 0.00001430 RMS(Int)= 0.00000888 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000888 ClnCor: largest displacement from symmetrization is 2.37D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63187 -0.00005 0.00000 0.00126 0.00126 2.63313 R2 4.19353 -0.00031 0.00000 -0.03129 -0.03129 4.16223 R3 2.05368 0.00000 0.00000 0.00020 0.00020 2.05388 R4 2.05390 0.00000 0.00000 0.00024 0.00024 2.05414 R5 2.63217 0.00004 0.00000 0.00079 0.00079 2.63296 R6 2.06186 -0.00001 0.00000 0.00004 0.00004 2.06190 R7 4.19000 -0.00032 0.00000 -0.02521 -0.02521 4.16479 R8 2.05366 0.00001 0.00000 0.00024 0.00024 2.05390 R9 2.05389 0.00000 0.00000 0.00026 0.00026 2.05415 R10 2.63217 0.00004 0.00000 0.00079 0.00079 2.63296 R11 2.05389 0.00000 0.00000 0.00026 0.00026 2.05415 R12 2.05366 0.00001 0.00000 0.00024 0.00024 2.05390 R13 2.63187 -0.00005 0.00000 0.00126 0.00126 2.63313 R14 2.06186 -0.00001 0.00000 0.00004 0.00004 2.06190 R15 2.05368 0.00000 0.00000 0.00020 0.00020 2.05388 R16 2.05390 0.00000 0.00000 0.00024 0.00024 2.05414 A1 1.80252 0.00003 0.00000 0.00493 0.00494 1.80746 A2 2.07719 0.00000 0.00000 -0.00164 -0.00167 2.07552 A3 2.09099 0.00000 0.00000 -0.00150 -0.00151 2.08948 A4 1.57583 0.00001 0.00000 0.00478 0.00478 1.58061 A5 1.77849 -0.00003 0.00000 0.00038 0.00039 1.77887 A6 1.99880 -0.00001 0.00000 -0.00201 -0.00202 1.99678 A7 2.13565 -0.00006 0.00000 -0.00256 -0.00258 2.13307 A8 2.04507 0.00000 0.00000 -0.00060 -0.00062 2.04445 A9 2.04500 0.00003 0.00000 -0.00022 -0.00024 2.04476 A10 1.80318 0.00003 0.00000 0.00379 0.00379 1.80697 A11 2.07702 -0.00001 0.00000 -0.00151 -0.00153 2.07549 A12 2.09093 0.00000 0.00000 -0.00135 -0.00137 2.08956 A13 1.57621 0.00002 0.00000 0.00382 0.00382 1.58003 A14 1.77800 -0.00001 0.00000 0.00162 0.00162 1.77962 A15 1.99875 -0.00001 0.00000 -0.00185 -0.00186 1.99689 A16 1.80318 0.00003 0.00000 0.00379 0.00379 1.80697 A17 1.77800 -0.00001 0.00000 0.00162 0.00162 1.77962 A18 1.57621 0.00002 0.00000 0.00382 0.00382 1.58003 A19 2.09093 0.00000 0.00000 -0.00135 -0.00137 2.08956 A20 2.07702 -0.00001 0.00000 -0.00151 -0.00153 2.07549 A21 1.99875 -0.00001 0.00000 -0.00185 -0.00186 1.99689 A22 2.13565 -0.00006 0.00000 -0.00256 -0.00258 2.13307 A23 2.04500 0.00003 0.00000 -0.00022 -0.00024 2.04476 A24 2.04507 0.00000 0.00000 -0.00060 -0.00062 2.04445 A25 1.80252 0.00003 0.00000 0.00493 0.00494 1.80746 A26 1.57583 0.00001 0.00000 0.00478 0.00478 1.58061 A27 1.77849 -0.00003 0.00000 0.00038 0.00039 1.77887 A28 2.07719 0.00000 0.00000 -0.00164 -0.00167 2.07552 A29 2.09099 0.00000 0.00000 -0.00150 -0.00151 2.08948 A30 1.99880 -0.00001 0.00000 -0.00201 -0.00202 1.99678 D1 1.12666 -0.00004 0.00000 -0.00755 -0.00754 1.11912 D2 -1.64680 0.00002 0.00000 0.00291 0.00290 -1.64389 D3 -0.58135 -0.00007 0.00000 -0.01562 -0.01562 -0.59697 D4 2.92837 -0.00002 0.00000 -0.00517 -0.00517 2.92320 D5 3.08653 -0.00005 0.00000 -0.00426 -0.00427 3.08226 D6 0.31307 0.00000 0.00000 0.00619 0.00618 0.31925 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09387 0.00000 0.00000 -0.00032 -0.00033 -2.09419 D9 2.17930 0.00000 0.00000 0.00058 0.00058 2.17988 D10 2.09387 0.00000 0.00000 0.00032 0.00033 2.09419 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01002 0.00001 0.00000 0.00090 0.00091 -2.00911 D13 -2.17930 0.00000 0.00000 -0.00058 -0.00058 -2.17988 D14 2.01002 -0.00001 0.00000 -0.00090 -0.00091 2.00911 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.12699 0.00004 0.00000 0.00811 0.00811 -1.11888 D17 0.58180 0.00007 0.00000 0.01442 0.01441 0.59621 D18 -3.08669 0.00003 0.00000 0.00404 0.00404 -3.08265 D19 1.64648 -0.00002 0.00000 -0.00241 -0.00241 1.64407 D20 -2.92791 0.00001 0.00000 0.00389 0.00388 -2.92402 D21 -0.31321 -0.00003 0.00000 -0.00649 -0.00649 -0.31970 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17930 0.00000 0.00000 -0.00080 -0.00080 -2.18010 D24 2.09388 0.00000 0.00000 0.00003 0.00004 2.09392 D25 -2.09388 0.00000 0.00000 -0.00003 -0.00004 -2.09392 D26 2.01000 0.00000 0.00000 -0.00083 -0.00084 2.00917 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17930 0.00000 0.00000 0.00080 0.00080 2.18010 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01000 0.00000 0.00000 0.00083 0.00084 -2.00917 D31 1.12699 -0.00004 0.00000 -0.00811 -0.00811 1.11888 D32 -1.64648 0.00002 0.00000 0.00241 0.00241 -1.64407 D33 3.08669 -0.00003 0.00000 -0.00404 -0.00404 3.08265 D34 0.31321 0.00003 0.00000 0.00649 0.00649 0.31970 D35 -0.58180 -0.00007 0.00000 -0.01442 -0.01441 -0.59621 D36 2.92791 -0.00001 0.00000 -0.00389 -0.00388 2.92402 D37 -1.12666 0.00004 0.00000 0.00755 0.00754 -1.11912 D38 0.58135 0.00007 0.00000 0.01562 0.01562 0.59697 D39 -3.08653 0.00005 0.00000 0.00426 0.00427 -3.08226 D40 1.64680 -0.00002 0.00000 -0.00291 -0.00290 1.64389 D41 -2.92837 0.00002 0.00000 0.00517 0.00517 -2.92320 D42 -0.31307 0.00000 0.00000 -0.00619 -0.00618 -0.31925 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.015645 0.001800 NO RMS Displacement 0.004264 0.001200 NO Predicted change in Energy=-1.299848D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176678 1.219826 -1.101280 2 6 0 0.412198 -0.000026 -1.427974 3 6 0 -0.176553 -1.220017 -1.101957 4 6 0 -0.176553 -1.220017 1.101957 5 6 0 0.412198 -0.000026 1.427974 6 6 0 -0.176678 1.219826 1.101280 7 1 0 0.344312 -2.147111 1.327302 8 1 0 -1.260448 -1.299832 -1.111990 9 1 0 0.344312 -2.147111 -1.327302 10 1 0 -1.260545 1.299797 -1.111951 11 1 0 1.487404 0.000234 1.613601 12 1 0 -1.260545 1.299797 1.111951 13 1 0 0.344351 2.147016 1.325833 14 1 0 0.344351 2.147016 -1.325833 15 1 0 1.487404 0.000234 -1.613601 16 1 0 -1.260448 -1.299832 1.111990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393392 0.000000 3 C 2.439842 1.393303 0.000000 4 C 3.287413 2.869766 2.203914 0.000000 5 C 2.869136 2.855949 2.869766 1.393303 0.000000 6 C 2.202560 2.869136 3.287413 2.439842 1.393392 7 H 4.183982 3.493728 2.651812 1.087008 2.150516 8 H 2.742872 2.141748 1.086876 2.466325 3.307365 9 H 3.414496 2.150516 1.087008 2.651812 3.493728 10 H 1.086866 2.141840 2.743101 3.525038 3.307390 11 H 3.409860 3.226026 3.410574 2.125922 1.091112 12 H 2.465676 3.307390 3.525038 2.743101 2.141840 13 H 2.649911 3.492541 4.183589 3.414436 2.150541 14 H 1.087004 2.150541 3.414436 4.183589 3.492541 15 H 2.125804 1.091112 2.125922 3.410574 3.226026 16 H 3.524457 3.307365 2.466325 1.086876 2.141748 6 7 8 9 10 6 C 0.000000 7 H 3.414496 0.000000 8 H 3.524457 3.040278 0.000000 9 H 4.183982 2.654605 1.827429 0.000000 10 H 2.465676 4.517378 2.599629 3.808296 0.000000 11 H 2.125804 2.449432 4.082856 3.816630 4.082735 12 H 1.086866 3.808296 3.421109 4.517378 2.223903 13 H 1.087004 4.294128 4.516539 5.047639 3.039122 14 H 2.649911 5.047639 3.808132 4.294128 1.827352 15 H 3.409860 3.816630 3.080986 2.449432 3.080867 16 H 2.742872 1.827429 2.223981 3.040278 3.421109 11 12 13 14 15 11 H 0.000000 12 H 3.080867 0.000000 13 H 2.449092 1.827352 0.000000 14 H 3.815169 3.039122 2.651665 0.000000 15 H 3.227201 4.082735 3.815169 2.449092 0.000000 16 H 3.080986 2.599629 3.808132 4.516539 4.082856 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689653 1.021681 1.101280 2 6 0 -0.370872 0.179007 1.427974 3 6 0 -0.370872 -1.175617 1.101957 4 6 0 -0.370872 -1.175617 -1.101957 5 6 0 -0.370872 0.179007 -1.427974 6 6 0 0.689653 1.021681 -1.101280 7 1 0 -1.242906 -1.784189 -1.327302 8 1 0 0.570608 -1.718586 1.111990 9 1 0 -1.242906 -1.784189 1.327302 10 1 0 1.700555 0.622630 1.111951 11 1 0 -1.339102 0.646550 -1.613601 12 1 0 1.700555 0.622630 -1.111951 13 1 0 0.623387 2.083171 -1.325833 14 1 0 0.623387 2.083171 1.325833 15 1 0 -1.339102 0.646550 1.613601 16 1 0 0.570608 -1.718586 -1.111990 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4432855 3.5734047 2.2832142 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2261618530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Cope boatTS Opt+Freq B3LYP631Gd logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.900442 0.000000 0.000000 0.434977 Ang= 51.57 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.543078801 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000016001 0.000095620 0.000014636 2 6 0.000024609 -0.000037153 -0.000086997 3 6 -0.000002262 0.000000428 -0.000017759 4 6 -0.000002262 0.000000428 0.000017759 5 6 0.000024609 -0.000037153 0.000086997 6 6 -0.000016001 0.000095620 -0.000014636 7 1 -0.000007661 0.000004171 0.000006117 8 1 0.000007689 -0.000008831 -0.000039619 9 1 -0.000007661 0.000004171 -0.000006117 10 1 -0.000000343 -0.000006332 -0.000005603 11 1 0.000001918 -0.000037517 -0.000006108 12 1 -0.000000343 -0.000006332 0.000005603 13 1 -0.000007949 -0.000010386 0.000047059 14 1 -0.000007949 -0.000010386 -0.000047059 15 1 0.000001918 -0.000037517 0.000006108 16 1 0.000007689 -0.000008831 0.000039619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095620 RMS 0.000032413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097950 RMS 0.000023908 Search for a saddle point. Step number 7 out of a maximum of 98 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 --- -0.04648 0.00248 0.00748 0.00787 0.01300 Eigenvalues --- 0.01724 0.02537 0.03183 0.03329 0.03854 Eigenvalues --- 0.03970 0.04138 0.04418 0.05188 0.05416 Eigenvalues --- 0.05461 0.05565 0.05660 0.05829 0.06197 Eigenvalues --- 0.06913 0.07241 0.08029 0.11008 0.11046 Eigenvalues --- 0.12409 0.13660 0.19539 0.37753 0.37754 Eigenvalues --- 0.38209 0.38332 0.38585 0.38652 0.38816 Eigenvalues --- 0.38880 0.38887 0.38903 0.40925 0.46157 Eigenvalues --- 0.46441 0.54965 Eigenvectors required to have negative eigenvalues: R7 R2 D39 D5 D6 1 0.59500 -0.52108 -0.15212 0.15212 0.14361 D42 D21 D34 D18 D33 1 -0.14361 0.12216 -0.12216 0.11572 -0.11572 RFO step: Lambda0=9.171511075D-09 Lambda=-6.02243396D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063240 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.22D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63313 0.00010 0.00000 0.00002 0.00002 2.63315 R2 4.16223 0.00010 0.00000 0.00316 0.00316 4.16540 R3 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R4 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 R5 2.63296 0.00001 0.00000 0.00001 0.00001 2.63297 R6 2.06190 0.00000 0.00000 0.00002 0.00002 2.06192 R7 4.16479 0.00008 0.00000 0.00194 0.00194 4.16674 R8 2.05390 -0.00001 0.00000 -0.00002 -0.00002 2.05388 R9 2.05415 0.00000 0.00000 -0.00001 -0.00001 2.05413 R10 2.63296 0.00001 0.00000 0.00001 0.00001 2.63297 R11 2.05415 0.00000 0.00000 -0.00001 -0.00001 2.05413 R12 2.05390 -0.00001 0.00000 -0.00002 -0.00002 2.05388 R13 2.63313 0.00010 0.00000 0.00002 0.00002 2.63315 R14 2.06190 0.00000 0.00000 0.00002 0.00002 2.06192 R15 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R16 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 A1 1.80746 0.00000 0.00000 -0.00034 -0.00034 1.80712 A2 2.07552 -0.00001 0.00000 -0.00002 -0.00002 2.07551 A3 2.08948 -0.00001 0.00000 -0.00004 -0.00004 2.08944 A4 1.58061 0.00000 0.00000 -0.00037 -0.00037 1.58025 A5 1.77887 0.00003 0.00000 0.00066 0.00066 1.77953 A6 1.99678 0.00000 0.00000 0.00008 0.00008 1.99686 A7 2.13307 0.00000 0.00000 0.00030 0.00030 2.13338 A8 2.04445 0.00003 0.00000 0.00015 0.00015 2.04460 A9 2.04476 -0.00003 0.00000 -0.00024 -0.00024 2.04452 A10 1.80697 0.00001 0.00000 -0.00010 -0.00010 1.80688 A11 2.07549 0.00000 0.00000 0.00014 0.00014 2.07563 A12 2.08956 -0.00001 0.00000 -0.00010 -0.00010 2.08947 A13 1.58003 0.00002 0.00000 0.00016 0.00016 1.58018 A14 1.77962 0.00000 0.00000 -0.00004 -0.00004 1.77958 A15 1.99689 -0.00001 0.00000 -0.00004 -0.00004 1.99685 A16 1.80697 0.00001 0.00000 -0.00010 -0.00010 1.80688 A17 1.77962 0.00000 0.00000 -0.00004 -0.00004 1.77958 A18 1.58003 0.00002 0.00000 0.00016 0.00016 1.58018 A19 2.08956 -0.00001 0.00000 -0.00010 -0.00010 2.08947 A20 2.07549 0.00000 0.00000 0.00014 0.00014 2.07563 A21 1.99689 -0.00001 0.00000 -0.00004 -0.00004 1.99685 A22 2.13307 0.00000 0.00000 0.00030 0.00030 2.13338 A23 2.04476 -0.00003 0.00000 -0.00024 -0.00024 2.04452 A24 2.04445 0.00003 0.00000 0.00015 0.00015 2.04460 A25 1.80746 0.00000 0.00000 -0.00034 -0.00034 1.80712 A26 1.58061 0.00000 0.00000 -0.00037 -0.00037 1.58025 A27 1.77887 0.00003 0.00000 0.00066 0.00066 1.77953 A28 2.07552 -0.00001 0.00000 -0.00002 -0.00002 2.07551 A29 2.08948 -0.00001 0.00000 -0.00004 -0.00004 2.08944 A30 1.99678 0.00000 0.00000 0.00008 0.00008 1.99686 D1 1.11912 -0.00001 0.00000 0.00023 0.00023 1.11935 D2 -1.64389 0.00000 0.00000 -0.00037 -0.00037 -1.64426 D3 -0.59697 -0.00001 0.00000 0.00087 0.00087 -0.59610 D4 2.92320 0.00000 0.00000 0.00027 0.00027 2.92348 D5 3.08226 0.00002 0.00000 0.00080 0.00080 3.08306 D6 0.31925 0.00004 0.00000 0.00020 0.00020 0.31944 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09419 0.00001 0.00000 0.00017 0.00017 -2.09402 D9 2.17988 0.00000 0.00000 0.00010 0.00010 2.17998 D10 2.09419 -0.00001 0.00000 -0.00017 -0.00017 2.09402 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.00911 -0.00001 0.00000 -0.00007 -0.00007 -2.00918 D13 -2.17988 0.00000 0.00000 -0.00010 -0.00010 -2.17998 D14 2.00911 0.00001 0.00000 0.00007 0.00007 2.00918 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.11888 0.00001 0.00000 -0.00035 -0.00035 -1.11923 D17 0.59621 0.00003 0.00000 -0.00018 -0.00018 0.59604 D18 -3.08265 0.00000 0.00000 -0.00018 -0.00018 -3.08283 D19 1.64407 0.00000 0.00000 0.00033 0.00033 1.64440 D20 -2.92402 0.00003 0.00000 0.00050 0.00050 -2.92352 D21 -0.31970 0.00000 0.00000 0.00050 0.00050 -0.31920 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.18010 0.00000 0.00000 0.00017 0.00017 -2.17993 D24 2.09392 0.00000 0.00000 0.00017 0.00017 2.09410 D25 -2.09392 0.00000 0.00000 -0.00017 -0.00017 -2.09410 D26 2.00917 0.00000 0.00000 -0.00001 -0.00001 2.00916 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.18010 0.00000 0.00000 -0.00017 -0.00017 2.17993 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00917 0.00000 0.00000 0.00001 0.00001 -2.00916 D31 1.11888 -0.00001 0.00000 0.00035 0.00035 1.11923 D32 -1.64407 0.00000 0.00000 -0.00033 -0.00033 -1.64440 D33 3.08265 0.00000 0.00000 0.00018 0.00018 3.08283 D34 0.31970 0.00000 0.00000 -0.00050 -0.00050 0.31920 D35 -0.59621 -0.00003 0.00000 0.00018 0.00018 -0.59604 D36 2.92402 -0.00003 0.00000 -0.00050 -0.00050 2.92352 D37 -1.11912 0.00001 0.00000 -0.00023 -0.00023 -1.11935 D38 0.59697 0.00001 0.00000 -0.00087 -0.00087 0.59610 D39 -3.08226 -0.00002 0.00000 -0.00080 -0.00080 -3.08306 D40 1.64389 0.00000 0.00000 0.00037 0.00037 1.64426 D41 -2.92320 0.00000 0.00000 -0.00027 -0.00027 -2.92348 D42 -0.31925 -0.00004 0.00000 -0.00020 -0.00020 -0.31944 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002901 0.001800 NO RMS Displacement 0.000632 0.001200 YES Predicted change in Energy=-2.965359D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176641 1.220026 -1.102116 2 6 0 0.412154 0.000001 -1.428357 3 6 0 -0.176591 -1.220036 -1.102471 4 6 0 -0.176591 -1.220036 1.102471 5 6 0 0.412154 0.000001 1.428357 6 6 0 -0.176641 1.220026 1.102116 7 1 0 0.344449 -2.147035 1.327774 8 1 0 -1.260459 -1.300060 -1.112675 9 1 0 0.344449 -2.147035 -1.327774 10 1 0 -1.260517 1.299929 -1.112390 11 1 0 1.487331 -0.000015 1.614205 12 1 0 -1.260517 1.299929 1.112390 13 1 0 0.344318 2.147079 1.327368 14 1 0 0.344318 2.147079 -1.327368 15 1 0 1.487331 -0.000015 -1.614205 16 1 0 -1.260459 -1.300060 1.112675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393403 0.000000 3 C 2.440062 1.393310 0.000000 4 C 3.288481 2.870576 2.204942 0.000000 5 C 2.870268 2.856715 2.870576 1.393310 0.000000 6 C 2.204233 2.870268 3.288481 2.440062 1.393403 7 H 4.184854 3.494368 2.652716 1.087001 2.150457 8 H 2.743284 2.141833 1.086866 2.467397 3.308268 9 H 3.414609 2.150457 1.087001 2.652716 3.494368 10 H 1.086866 2.141840 2.743214 3.525724 3.308027 11 H 3.411114 3.226947 3.411366 2.125784 1.091121 12 H 2.466822 3.308027 3.525724 2.743214 2.141840 13 H 2.652021 3.494076 4.184845 3.414585 2.150522 14 H 1.086998 2.150522 3.414585 4.184845 3.494076 15 H 2.125920 1.091121 2.125784 3.411366 3.226947 16 H 3.525733 3.308268 2.467397 1.086866 2.141833 6 7 8 9 10 6 C 0.000000 7 H 3.414609 0.000000 8 H 3.525733 3.041199 0.000000 9 H 4.184854 2.655548 1.827393 0.000000 10 H 2.466822 4.517951 2.599989 3.808395 0.000000 11 H 2.125920 2.449065 4.083668 3.817213 4.083484 12 H 1.086866 3.808395 3.422113 4.517951 2.224780 13 H 1.086998 4.294114 4.517951 5.048682 3.040654 14 H 2.652021 5.048682 3.808434 4.294114 1.827396 15 H 3.411114 3.817213 3.080909 2.449065 3.080964 16 H 2.743284 1.827393 2.225350 3.041199 3.422113 11 12 13 14 15 11 H 0.000000 12 H 3.080964 0.000000 13 H 2.449238 1.827396 0.000000 14 H 3.816980 3.040654 2.654735 0.000000 15 H 3.228409 4.083484 3.816980 2.449238 0.000000 16 H 3.080909 2.599989 3.808434 4.517951 4.083668 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176992 1.220036 1.102116 2 6 0 -0.411778 0.000000 1.428357 3 6 0 0.176992 -1.220026 1.102471 4 6 0 0.176992 -1.220026 -1.102471 5 6 0 -0.411778 0.000000 -1.428357 6 6 0 0.176992 1.220036 -1.102116 7 1 0 -0.344029 -2.147035 -1.327774 8 1 0 1.260862 -1.300027 1.112675 9 1 0 -0.344029 -2.147035 1.327774 10 1 0 1.260867 1.299962 1.112390 11 1 0 -1.486955 -0.000038 -1.614205 12 1 0 1.260867 1.299962 -1.112390 13 1 0 -0.343986 2.147079 -1.327368 14 1 0 -0.343986 2.147079 1.327368 15 1 0 -1.486955 -0.000038 1.614205 16 1 0 1.260862 -1.300027 -1.112675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427616 3.5704716 2.2818531 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1867997170 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Cope boatTS Opt+Freq B3LYP631Gd logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974833 0.000000 0.000000 -0.222938 Ang= -25.76 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.543092707 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000010291 -0.000008524 -0.000041256 2 6 -0.000036327 -0.000020381 0.000103979 3 6 0.000012648 0.000016208 -0.000121125 4 6 0.000012648 0.000016208 0.000121125 5 6 -0.000036327 -0.000020381 -0.000103979 6 6 0.000010291 -0.000008524 0.000041256 7 1 0.000002839 0.000004963 -0.000001200 8 1 0.000005955 0.000001266 0.000005560 9 1 0.000002839 0.000004963 0.000001200 10 1 0.000006957 0.000003791 -0.000019262 11 1 -0.000003112 0.000006613 0.000033367 12 1 0.000006957 0.000003791 0.000019262 13 1 0.000000749 -0.000003937 0.000008541 14 1 0.000000749 -0.000003937 -0.000008541 15 1 -0.000003112 0.000006613 -0.000033367 16 1 0.000005955 0.000001266 -0.000005560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121125 RMS 0.000036121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072909 RMS 0.000014993 Search for a saddle point. Step number 8 out of a maximum of 98 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 --- -0.03683 -0.00979 0.00248 0.00748 0.01300 Eigenvalues --- 0.01459 0.02537 0.03175 0.03329 0.03609 Eigenvalues --- 0.03970 0.04138 0.04418 0.04996 0.05289 Eigenvalues --- 0.05416 0.05565 0.05647 0.05660 0.06184 Eigenvalues --- 0.06415 0.07240 0.07741 0.11008 0.11046 Eigenvalues --- 0.12420 0.13660 0.20230 0.37716 0.37753 Eigenvalues --- 0.38209 0.38332 0.38578 0.38623 0.38816 Eigenvalues --- 0.38879 0.38887 0.38915 0.40932 0.46157 Eigenvalues --- 0.46440 0.55114 Eigenvectors required to have negative eigenvalues: R7 R2 D5 D39 D42 1 0.68454 -0.40042 0.17728 -0.17728 -0.14330 D6 D34 D21 D17 D35 1 0.14330 -0.13653 0.13653 -0.10949 0.10949 RFO step: Lambda0=8.524987745D-08 Lambda=-9.78624997D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.531 Iteration 1 RMS(Cart)= 0.03041443 RMS(Int)= 0.00486697 Iteration 2 RMS(Cart)= 0.00683614 RMS(Int)= 0.00051352 Iteration 3 RMS(Cart)= 0.00000943 RMS(Int)= 0.00051350 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051350 ClnCor: largest displacement from symmetrization is 1.04D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63315 -0.00002 0.00000 -0.01848 -0.01848 2.61468 R2 4.16540 0.00004 0.00000 0.24442 0.24445 4.40985 R3 2.05388 -0.00001 0.00000 -0.00205 -0.00205 2.05183 R4 2.05413 0.00000 0.00000 -0.00155 -0.00155 2.05258 R5 2.63297 -0.00004 0.00000 -0.00476 -0.00477 2.62821 R6 2.06192 0.00000 0.00000 0.00046 0.00046 2.06237 R7 4.16674 0.00007 0.00000 0.13853 0.13850 4.30524 R8 2.05388 -0.00001 0.00000 -0.00209 -0.00209 2.05179 R9 2.05413 0.00000 0.00000 -0.00201 -0.00201 2.05213 R10 2.63297 -0.00004 0.00000 -0.00476 -0.00477 2.62821 R11 2.05413 0.00000 0.00000 -0.00201 -0.00201 2.05213 R12 2.05388 -0.00001 0.00000 -0.00209 -0.00209 2.05179 R13 2.63315 -0.00002 0.00000 -0.01848 -0.01848 2.61468 R14 2.06192 0.00000 0.00000 0.00046 0.00046 2.06237 R15 2.05388 -0.00001 0.00000 -0.00205 -0.00205 2.05183 R16 2.05413 0.00000 0.00000 -0.00155 -0.00155 2.05258 A1 1.80712 -0.00001 0.00000 -0.04002 -0.03938 1.76774 A2 2.07551 0.00000 0.00000 0.01748 0.01623 2.09174 A3 2.08944 0.00000 0.00000 0.00450 0.00390 2.09334 A4 1.58025 0.00001 0.00000 -0.02646 -0.02618 1.55407 A5 1.77953 0.00001 0.00000 0.00648 0.00611 1.78564 A6 1.99686 0.00000 0.00000 0.00985 0.00948 2.00633 A7 2.13338 0.00004 0.00000 0.03328 0.03211 2.16549 A8 2.04460 -0.00002 0.00000 -0.00278 -0.00447 2.04013 A9 2.04452 -0.00001 0.00000 0.00142 -0.00015 2.04437 A10 1.80688 -0.00002 0.00000 -0.02060 -0.01983 1.78705 A11 2.07563 0.00000 0.00000 0.01092 0.01046 2.08609 A12 2.08947 0.00000 0.00000 0.00152 0.00108 2.09054 A13 1.58018 0.00000 0.00000 -0.01633 -0.01651 1.56368 A14 1.77958 0.00001 0.00000 -0.00444 -0.00473 1.77485 A15 1.99685 0.00000 0.00000 0.00951 0.00932 2.00616 A16 1.80688 -0.00002 0.00000 -0.02060 -0.01983 1.78705 A17 1.77958 0.00001 0.00000 -0.00444 -0.00473 1.77485 A18 1.58018 0.00000 0.00000 -0.01633 -0.01651 1.56368 A19 2.08947 0.00000 0.00000 0.00152 0.00108 2.09054 A20 2.07563 0.00000 0.00000 0.01092 0.01046 2.08609 A21 1.99685 0.00000 0.00000 0.00951 0.00932 2.00616 A22 2.13338 0.00004 0.00000 0.03328 0.03211 2.16549 A23 2.04452 -0.00001 0.00000 0.00142 -0.00015 2.04437 A24 2.04460 -0.00002 0.00000 -0.00278 -0.00447 2.04013 A25 1.80712 -0.00001 0.00000 -0.04002 -0.03938 1.76774 A26 1.58025 0.00001 0.00000 -0.02646 -0.02618 1.55407 A27 1.77953 0.00001 0.00000 0.00648 0.00611 1.78564 A28 2.07551 0.00000 0.00000 0.01747 0.01623 2.09174 A29 2.08944 0.00000 0.00000 0.00450 0.00390 2.09334 A30 1.99686 0.00000 0.00000 0.00985 0.00948 2.00633 D1 1.11935 0.00001 0.00000 0.04070 0.04090 1.16025 D2 -1.64426 -0.00001 0.00000 -0.05460 -0.05456 -1.69882 D3 -0.59610 0.00000 0.00000 0.09022 0.09058 -0.50552 D4 2.92348 -0.00002 0.00000 -0.00509 -0.00488 2.91859 D5 3.08306 0.00001 0.00000 0.02234 0.02248 3.10554 D6 0.31944 -0.00001 0.00000 -0.07296 -0.07298 0.24646 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09402 0.00000 0.00000 -0.00467 -0.00528 -2.09930 D9 2.17998 0.00000 0.00000 -0.00920 -0.00944 2.17055 D10 2.09402 0.00000 0.00000 0.00467 0.00528 2.09930 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.00918 0.00000 0.00000 -0.00453 -0.00416 -2.01334 D13 -2.17998 0.00000 0.00000 0.00920 0.00944 -2.17055 D14 2.00918 0.00000 0.00000 0.00453 0.00416 2.01334 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.11923 0.00000 0.00000 -0.05035 -0.05044 -1.16967 D17 0.59604 -0.00001 0.00000 -0.07843 -0.07861 0.51743 D18 -3.08283 0.00000 0.00000 -0.03076 -0.03100 -3.11383 D19 1.64440 0.00001 0.00000 0.04409 0.04437 1.68877 D20 -2.92352 0.00000 0.00000 0.01601 0.01621 -2.90731 D21 -0.31920 0.00001 0.00000 0.06368 0.06382 -0.25538 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17993 0.00000 0.00000 0.00905 0.00902 -2.17091 D24 2.09410 0.00000 0.00000 0.00365 0.00376 2.09785 D25 -2.09410 0.00000 0.00000 -0.00365 -0.00376 -2.09785 D26 2.00916 0.00000 0.00000 0.00540 0.00526 2.01442 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17993 0.00000 0.00000 -0.00905 -0.00902 2.17091 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00916 0.00000 0.00000 -0.00540 -0.00526 -2.01442 D31 1.11923 0.00000 0.00000 0.05035 0.05044 1.16967 D32 -1.64440 -0.00001 0.00000 -0.04409 -0.04437 -1.68877 D33 3.08283 0.00000 0.00000 0.03076 0.03100 3.11383 D34 0.31920 -0.00001 0.00000 -0.06368 -0.06382 0.25538 D35 -0.59604 0.00001 0.00000 0.07843 0.07861 -0.51743 D36 2.92352 0.00000 0.00000 -0.01601 -0.01621 2.90731 D37 -1.11935 -0.00001 0.00000 -0.04070 -0.04090 -1.16025 D38 0.59610 0.00000 0.00000 -0.09022 -0.09058 0.50552 D39 -3.08306 -0.00001 0.00000 -0.02234 -0.02248 -3.10554 D40 1.64426 0.00001 0.00000 0.05460 0.05456 1.69882 D41 -2.92348 0.00002 0.00000 0.00509 0.00488 -2.91859 D42 -0.31944 0.00001 0.00000 0.07296 0.07298 -0.24646 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.134161 0.001800 NO RMS Displacement 0.035942 0.001200 NO Predicted change in Energy=-8.101877D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178137 1.224910 -1.166795 2 6 0 0.406576 0.000479 -1.437537 3 6 0 -0.178557 -1.225430 -1.139116 4 6 0 -0.178557 -1.225430 1.139116 5 6 0 0.406576 0.000479 1.437537 6 6 0 -0.178137 1.224910 1.166795 7 1 0 0.354765 -2.145434 1.359170 8 1 0 -1.260665 -1.314067 -1.131389 9 1 0 0.354765 -2.145434 -1.359170 10 1 0 -1.260030 1.314901 -1.148638 11 1 0 1.475850 0.001613 1.655994 12 1 0 -1.260030 1.314901 1.148638 13 1 0 0.354240 2.142917 1.398363 14 1 0 0.354240 2.142917 -1.398363 15 1 0 1.475850 0.001613 -1.655994 16 1 0 -1.260665 -1.314067 1.131389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383627 0.000000 3 C 2.450496 1.390787 0.000000 4 C 3.364728 2.912796 2.278233 0.000000 5 C 2.936609 2.875075 2.912796 1.390787 0.000000 6 C 2.333591 2.936609 3.364728 2.450496 1.383627 7 H 4.245434 3.525507 2.715194 1.085939 2.147969 8 H 2.760349 2.145100 1.085760 2.516746 3.332733 9 H 3.417633 2.147969 1.085939 2.715194 3.525507 10 H 1.085781 2.142136 2.760970 3.585622 3.345682 11 H 3.492888 3.273115 3.472079 2.123642 1.091361 12 H 2.557308 3.345682 3.585622 2.760970 2.142136 13 H 2.776004 3.554590 4.250698 3.420065 2.143435 14 H 1.086180 2.143435 3.420065 4.250698 3.554590 15 H 2.114579 1.091361 2.123642 3.472079 3.273115 16 H 3.591647 3.332733 2.516746 1.085760 2.145100 6 7 8 9 10 6 C 0.000000 7 H 3.417633 0.000000 8 H 3.591647 3.082803 0.000000 9 H 4.245434 2.718341 1.831029 0.000000 10 H 2.557308 4.568433 2.629025 3.824370 0.000000 11 H 2.114579 2.440235 4.121775 3.867539 4.132278 12 H 1.085781 3.824370 3.479942 4.568433 2.297276 13 H 1.086180 4.288531 4.578024 5.098426 3.127090 14 H 2.776004 5.098426 3.824910 4.288531 1.831350 15 H 3.492888 3.867539 3.081353 2.440235 3.076877 16 H 2.760349 1.831029 2.262778 3.082803 3.479942 11 12 13 14 15 11 H 0.000000 12 H 3.076877 0.000000 13 H 2.430960 1.831350 0.000000 14 H 3.895162 3.127090 2.796725 0.000000 15 H 3.311988 4.132278 3.895162 2.430960 0.000000 16 H 3.081353 2.629025 3.824910 4.578024 4.121775 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686970 1.029408 1.166795 2 6 0 -0.368144 0.176263 1.437537 3 6 0 -0.368144 -1.182130 1.139116 4 6 0 -0.368144 -1.182130 -1.139116 5 6 0 -0.368144 0.176263 -1.437537 6 6 0 0.686970 1.029408 -1.166795 7 1 0 -1.245746 -1.782676 -1.359170 8 1 0 0.570245 -1.728245 1.131389 9 1 0 -1.245746 -1.782676 1.359170 10 1 0 1.702109 0.644592 1.148638 11 1 0 -1.332643 0.637880 -1.655994 12 1 0 1.702109 0.644592 -1.148638 13 1 0 0.601950 2.087205 -1.398363 14 1 0 0.601950 2.087205 1.398363 15 1 0 -1.332643 0.637880 1.655994 16 1 0 0.570245 -1.728245 -1.131389 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4199356 3.4001177 2.2031065 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1485392728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.09D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Cope boatTS Opt+Freq B3LYP631Gd logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975315 0.000000 0.000000 0.220820 Ang= 25.51 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542334325 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001398610 0.000987544 0.000307527 2 6 0.003161431 0.001054844 -0.004718441 3 6 -0.001121028 -0.001487048 0.006160417 4 6 -0.001121028 -0.001487048 -0.006160417 5 6 0.003161431 0.001054844 0.004718441 6 6 -0.001398610 0.000987544 -0.000307527 7 1 -0.000087306 -0.000386676 0.000032364 8 1 -0.000458834 0.000053502 -0.000028388 9 1 -0.000087306 -0.000386676 -0.000032364 10 1 -0.000503575 -0.000148519 0.001463270 11 1 0.000301768 -0.000398702 -0.001636379 12 1 -0.000503575 -0.000148519 -0.001463270 13 1 0.000106153 0.000325055 -0.000797934 14 1 0.000106153 0.000325055 0.000797934 15 1 0.000301768 -0.000398702 0.001636379 16 1 -0.000458834 0.000053502 0.000028388 ------------------------------------------------------------------- Cartesian Forces: Max 0.006160417 RMS 0.001874014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004080987 RMS 0.000915230 Search for a saddle point. Step number 9 out of a maximum of 98 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 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03541 0.00248 0.00748 0.00784 0.01299 Eigenvalues --- 0.01540 0.02534 0.03178 0.03329 0.03643 Eigenvalues --- 0.03967 0.04136 0.04416 0.05143 0.05415 Eigenvalues --- 0.05436 0.05563 0.05606 0.05658 0.06184 Eigenvalues --- 0.06492 0.07232 0.07791 0.10994 0.11008 Eigenvalues --- 0.12351 0.13625 0.20267 0.37682 0.37753 Eigenvalues --- 0.38209 0.38332 0.38569 0.38606 0.38816 Eigenvalues --- 0.38878 0.38887 0.38921 0.40922 0.46143 Eigenvalues --- 0.46431 0.55260 Eigenvectors required to have negative eigenvalues: R7 R2 D42 D6 D5 1 -0.59698 0.52322 0.17105 -0.17105 -0.16127 D39 D33 D18 D34 D21 1 0.16127 0.11607 -0.11607 0.10714 -0.10714 RFO step: Lambda0=2.063988244D-04 Lambda=-1.46824177D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03036352 RMS(Int)= 0.00144532 Iteration 2 RMS(Cart)= 0.00173309 RMS(Int)= 0.00036204 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00036204 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036204 ClnCor: largest displacement from symmetrization is 3.00D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61468 0.00200 0.00000 0.01719 0.01720 2.63188 R2 4.40985 -0.00151 0.00000 -0.21209 -0.21205 4.19780 R3 2.05183 0.00051 0.00000 0.00180 0.00180 2.05363 R4 2.05258 0.00016 0.00000 0.00129 0.00129 2.05387 R5 2.62821 0.00274 0.00000 0.00366 0.00365 2.63186 R6 2.06237 -0.00003 0.00000 -0.00057 -0.00057 2.06180 R7 4.30524 -0.00408 0.00000 -0.10969 -0.10973 4.19550 R8 2.05179 0.00045 0.00000 0.00179 0.00179 2.05358 R9 2.05213 0.00029 0.00000 0.00171 0.00171 2.05384 R10 2.62821 0.00274 0.00000 0.00366 0.00365 2.63186 R11 2.05213 0.00029 0.00000 0.00171 0.00171 2.05384 R12 2.05179 0.00045 0.00000 0.00179 0.00179 2.05358 R13 2.61468 0.00200 0.00000 0.01719 0.01720 2.63188 R14 2.06237 -0.00003 0.00000 -0.00057 -0.00057 2.06180 R15 2.05183 0.00051 0.00000 0.00180 0.00180 2.05363 R16 2.05258 0.00016 0.00000 0.00129 0.00129 2.05387 A1 1.76774 0.00044 0.00000 0.03368 0.03414 1.80188 A2 2.09174 0.00010 0.00000 -0.01351 -0.01434 2.07740 A3 2.09334 0.00029 0.00000 -0.00198 -0.00238 2.09095 A4 1.55407 -0.00089 0.00000 0.02074 0.02096 1.57503 A5 1.78564 -0.00078 0.00000 -0.00629 -0.00661 1.77903 A6 2.00633 0.00013 0.00000 -0.00701 -0.00725 1.99909 A7 2.16549 -0.00241 0.00000 -0.02852 -0.02928 2.13620 A8 2.04013 0.00150 0.00000 0.00680 0.00556 2.04569 A9 2.04437 0.00068 0.00000 0.00217 0.00108 2.04545 A10 1.78705 0.00086 0.00000 0.01470 0.01528 1.80233 A11 2.08609 -0.00019 0.00000 -0.00814 -0.00839 2.07770 A12 2.09054 0.00007 0.00000 0.00076 0.00050 2.09104 A13 1.56368 -0.00009 0.00000 0.01184 0.01167 1.57535 A14 1.77485 -0.00056 0.00000 0.00265 0.00243 1.77728 A15 2.00616 -0.00001 0.00000 -0.00688 -0.00696 1.99920 A16 1.78705 0.00086 0.00000 0.01470 0.01528 1.80233 A17 1.77485 -0.00056 0.00000 0.00265 0.00243 1.77728 A18 1.56368 -0.00009 0.00000 0.01184 0.01167 1.57535 A19 2.09054 0.00007 0.00000 0.00076 0.00050 2.09104 A20 2.08609 -0.00019 0.00000 -0.00814 -0.00839 2.07770 A21 2.00616 -0.00001 0.00000 -0.00688 -0.00696 1.99920 A22 2.16549 -0.00241 0.00000 -0.02852 -0.02928 2.13620 A23 2.04437 0.00068 0.00000 0.00217 0.00108 2.04545 A24 2.04013 0.00150 0.00000 0.00680 0.00556 2.04569 A25 1.76774 0.00044 0.00000 0.03368 0.03414 1.80188 A26 1.55407 -0.00089 0.00000 0.02074 0.02096 1.57503 A27 1.78564 -0.00078 0.00000 -0.00629 -0.00661 1.77903 A28 2.09174 0.00010 0.00000 -0.01351 -0.01434 2.07740 A29 2.09334 0.00029 0.00000 -0.00198 -0.00238 2.09095 A30 2.00633 0.00013 0.00000 -0.00701 -0.00725 1.99909 D1 1.16025 -0.00026 0.00000 -0.03245 -0.03227 1.12798 D2 -1.69882 0.00053 0.00000 0.04814 0.04819 -1.65063 D3 -0.50552 0.00051 0.00000 -0.07354 -0.07325 -0.57877 D4 2.91859 0.00130 0.00000 0.00705 0.00721 2.92580 D5 3.10554 -0.00079 0.00000 -0.01761 -0.01748 3.08806 D6 0.24646 0.00000 0.00000 0.06298 0.06298 0.30944 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09930 0.00005 0.00000 0.00598 0.00553 -2.09377 D9 2.17055 0.00019 0.00000 0.00887 0.00868 2.17923 D10 2.09930 -0.00005 0.00000 -0.00598 -0.00553 2.09377 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01334 0.00014 0.00000 0.00289 0.00315 -2.01019 D13 -2.17055 -0.00019 0.00000 -0.00887 -0.00868 -2.17923 D14 2.01334 -0.00014 0.00000 -0.00289 -0.00315 2.01019 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.16967 0.00002 0.00000 0.04153 0.04146 -1.12821 D17 0.51743 0.00038 0.00000 0.06197 0.06185 0.57928 D18 -3.11383 0.00008 0.00000 0.02759 0.02738 -3.08645 D19 1.68877 -0.00064 0.00000 -0.03857 -0.03832 1.65045 D20 -2.90731 -0.00029 0.00000 -0.01813 -0.01793 -2.92524 D21 -0.25538 -0.00058 0.00000 -0.05251 -0.05240 -0.30779 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17091 -0.00019 0.00000 -0.00782 -0.00785 -2.17876 D24 2.09785 -0.00011 0.00000 -0.00367 -0.00362 2.09424 D25 -2.09785 0.00011 0.00000 0.00367 0.00362 -2.09424 D26 2.01442 -0.00008 0.00000 -0.00415 -0.00423 2.01019 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17091 0.00019 0.00000 0.00782 0.00785 2.17876 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01442 0.00008 0.00000 0.00415 0.00423 -2.01019 D31 1.16967 -0.00002 0.00000 -0.04153 -0.04146 1.12821 D32 -1.68877 0.00064 0.00000 0.03857 0.03832 -1.65045 D33 3.11383 -0.00008 0.00000 -0.02759 -0.02738 3.08645 D34 0.25538 0.00058 0.00000 0.05251 0.05240 0.30779 D35 -0.51743 -0.00038 0.00000 -0.06197 -0.06185 -0.57928 D36 2.90731 0.00029 0.00000 0.01813 0.01793 2.92524 D37 -1.16025 0.00026 0.00000 0.03245 0.03227 -1.12798 D38 0.50552 -0.00051 0.00000 0.07354 0.07325 0.57877 D39 -3.10554 0.00079 0.00000 0.01761 0.01748 -3.08806 D40 1.69882 -0.00053 0.00000 -0.04814 -0.04819 1.65063 D41 -2.91859 -0.00130 0.00000 -0.00705 -0.00721 -2.92580 D42 -0.24646 0.00000 0.00000 -0.06298 -0.06298 -0.30944 Item Value Threshold Converged? Maximum Force 0.004081 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.119019 0.001800 NO RMS Displacement 0.031675 0.001200 NO Predicted change in Energy=-7.085881D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176899 1.220531 -1.110689 2 6 0 0.413222 -0.000003 -1.429674 3 6 0 -0.176989 -1.220322 -1.110083 4 6 0 -0.176989 -1.220322 1.110083 5 6 0 0.413222 -0.000003 1.429674 6 6 0 -0.176899 1.220531 1.110689 7 1 0 0.344495 -2.147487 1.332907 8 1 0 -1.260796 -1.299531 -1.115027 9 1 0 0.344495 -2.147487 -1.332907 10 1 0 -1.260757 1.299381 -1.115291 11 1 0 1.487682 -0.000225 1.619262 12 1 0 -1.260757 1.299381 1.115291 13 1 0 0.344085 2.147545 1.335380 14 1 0 0.344085 2.147545 -1.335380 15 1 0 1.487682 -0.000225 -1.619262 16 1 0 -1.260796 -1.299531 1.115027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392730 0.000000 3 C 2.440854 1.392719 0.000000 4 C 3.299939 2.878870 2.220165 0.000000 5 C 2.879478 2.859348 2.878870 1.392719 0.000000 6 C 2.221379 2.879478 3.299939 2.440854 1.392730 7 H 4.193634 3.499752 2.664541 1.086844 2.150761 8 H 2.743277 2.142454 1.086708 2.476292 3.311587 9 H 3.415374 2.150761 1.086844 2.664541 3.499752 10 H 1.086733 2.142298 2.742897 3.532102 3.311714 11 H 3.422530 3.232719 3.421855 2.125801 1.091059 12 H 2.477086 3.311714 3.532102 2.742897 2.142298 13 H 2.667215 3.501752 4.194560 3.415378 2.150729 14 H 1.086860 2.150729 3.415378 4.194560 3.501752 15 H 2.125964 1.091059 2.125801 3.421855 3.232719 16 H 3.532614 3.311587 2.476292 1.086708 2.142454 6 7 8 9 10 6 C 0.000000 7 H 3.415374 0.000000 8 H 3.532614 3.047682 0.000000 9 H 4.193634 2.665814 1.828512 0.000000 10 H 2.477086 4.522323 2.598913 3.808555 0.000000 11 H 2.125964 2.449410 4.088846 3.825299 4.089092 12 H 1.086733 3.808555 3.424714 4.522323 2.230581 13 H 1.086860 4.295032 4.523546 5.056388 3.049703 14 H 2.667215 5.056388 3.808744 4.295032 1.828480 15 H 3.422530 3.825299 3.081652 2.449410 3.081701 16 H 2.743277 1.828512 2.230054 3.047682 3.424714 11 12 13 14 15 11 H 0.000000 12 H 3.081701 0.000000 13 H 2.449759 1.828480 0.000000 14 H 3.827616 3.049703 2.670761 0.000000 15 H 3.238524 4.089092 3.827616 2.449759 0.000000 16 H 3.081652 2.598913 3.808744 4.523546 4.088846 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371582 1.176004 1.110689 2 6 0 -0.371582 -0.179705 1.429674 3 6 0 0.690967 -1.021439 1.110083 4 6 0 0.690967 -1.021439 -1.110083 5 6 0 -0.371582 -0.179705 -1.429674 6 6 0 -0.371582 1.176004 -1.110689 7 1 0 0.625060 -2.083153 -1.332907 8 1 0 1.701188 -0.620986 1.115027 9 1 0 0.625060 -2.083153 1.332907 10 1 0 0.569885 1.718779 1.115291 11 1 0 -1.338814 -0.647602 -1.619262 12 1 0 0.569885 1.718779 -1.115291 13 1 0 -1.244135 1.783810 -1.335380 14 1 0 -1.244135 1.783810 1.335380 15 1 0 -1.338814 -0.647602 1.619262 16 1 0 1.701188 -0.620986 -1.115027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4396394 3.5427348 2.2703156 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8608694458 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Cope boatTS Opt+Freq B3LYP631Gd logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.901386 0.000000 0.000000 -0.433017 Ang= -51.32 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543060408 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000099934 -0.000136123 0.000532837 2 6 -0.000203054 0.000048192 -0.000557048 3 6 0.000112892 0.000029028 0.000588109 4 6 0.000112892 0.000029028 -0.000588109 5 6 -0.000203054 0.000048192 0.000557048 6 6 0.000099934 -0.000136123 -0.000532837 7 1 -0.000019893 -0.000014641 0.000034443 8 1 -0.000010388 0.000002174 -0.000016995 9 1 -0.000019893 -0.000014641 -0.000034443 10 1 -0.000004522 0.000015499 -0.000035371 11 1 0.000029917 0.000032986 -0.000195714 12 1 -0.000004522 0.000015499 0.000035371 13 1 -0.000004886 0.000022886 -0.000055584 14 1 -0.000004886 0.000022886 0.000055584 15 1 0.000029917 0.000032986 0.000195714 16 1 -0.000010388 0.000002174 0.000016995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588109 RMS 0.000211481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000400333 RMS 0.000069324 Search for a saddle point. Step number 10 out of a maximum of 98 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03389 0.00248 0.00748 0.00756 0.01300 Eigenvalues --- 0.01449 0.02537 0.03179 0.03330 0.03609 Eigenvalues --- 0.03969 0.04138 0.04418 0.05154 0.05416 Eigenvalues --- 0.05512 0.05565 0.05571 0.05660 0.06183 Eigenvalues --- 0.06634 0.07236 0.07828 0.11007 0.11045 Eigenvalues --- 0.12412 0.13659 0.20296 0.37650 0.37753 Eigenvalues --- 0.38209 0.38332 0.38542 0.38599 0.38816 Eigenvalues --- 0.38878 0.38887 0.38924 0.40892 0.46155 Eigenvalues --- 0.46440 0.55110 Eigenvectors required to have negative eigenvalues: R7 R2 D42 D6 D5 1 0.58814 -0.54034 -0.15978 0.15978 0.15476 D39 D33 D18 D34 D21 1 -0.15476 -0.11646 0.11646 -0.11212 0.11212 RFO step: Lambda0=6.410290174D-09 Lambda=-4.00026911D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00529997 RMS(Int)= 0.00002247 Iteration 2 RMS(Cart)= 0.00001845 RMS(Int)= 0.00001451 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001451 ClnCor: largest displacement from symmetrization is 4.49D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63188 -0.00009 0.00000 0.00111 0.00111 2.63299 R2 4.19780 -0.00040 0.00000 -0.03579 -0.03579 4.16200 R3 2.05363 0.00000 0.00000 0.00024 0.00024 2.05387 R4 2.05387 0.00001 0.00000 0.00028 0.00028 2.05414 R5 2.63186 0.00000 0.00000 0.00114 0.00114 2.63299 R6 2.06180 0.00000 0.00000 0.00010 0.00010 2.06190 R7 4.19550 -0.00033 0.00000 -0.03139 -0.03139 4.16411 R8 2.05358 0.00001 0.00000 0.00032 0.00032 2.05390 R9 2.05384 0.00001 0.00000 0.00032 0.00032 2.05416 R10 2.63186 0.00000 0.00000 0.00114 0.00114 2.63299 R11 2.05384 0.00001 0.00000 0.00032 0.00032 2.05416 R12 2.05358 0.00001 0.00000 0.00032 0.00032 2.05390 R13 2.63188 -0.00009 0.00000 0.00111 0.00111 2.63299 R14 2.06180 0.00000 0.00000 0.00010 0.00010 2.06190 R15 2.05363 0.00000 0.00000 0.00024 0.00024 2.05387 R16 2.05387 0.00001 0.00000 0.00028 0.00028 2.05414 A1 1.80188 0.00005 0.00000 0.00567 0.00568 1.80756 A2 2.07740 -0.00001 0.00000 -0.00169 -0.00173 2.07567 A3 2.09095 0.00001 0.00000 -0.00144 -0.00145 2.08950 A4 1.57503 0.00001 0.00000 0.00538 0.00537 1.58041 A5 1.77903 -0.00006 0.00000 -0.00049 -0.00049 1.77855 A6 1.99909 -0.00001 0.00000 -0.00226 -0.00227 1.99682 A7 2.13620 -0.00006 0.00000 -0.00304 -0.00307 2.13313 A8 2.04569 -0.00002 0.00000 -0.00122 -0.00126 2.04444 A9 2.04545 0.00003 0.00000 -0.00065 -0.00069 2.04476 A10 1.80233 0.00003 0.00000 0.00481 0.00482 1.80715 A11 2.07770 -0.00002 0.00000 -0.00219 -0.00222 2.07548 A12 2.09104 0.00000 0.00000 -0.00155 -0.00158 2.08947 A13 1.57535 0.00000 0.00000 0.00464 0.00464 1.57999 A14 1.77728 0.00000 0.00000 0.00247 0.00247 1.77975 A15 1.99920 -0.00001 0.00000 -0.00232 -0.00235 1.99686 A16 1.80233 0.00003 0.00000 0.00481 0.00482 1.80715 A17 1.77728 0.00000 0.00000 0.00247 0.00247 1.77975 A18 1.57535 0.00000 0.00000 0.00464 0.00464 1.57999 A19 2.09104 0.00000 0.00000 -0.00155 -0.00158 2.08947 A20 2.07770 -0.00002 0.00000 -0.00219 -0.00222 2.07548 A21 1.99920 -0.00001 0.00000 -0.00232 -0.00235 1.99686 A22 2.13620 -0.00006 0.00000 -0.00304 -0.00307 2.13313 A23 2.04545 0.00003 0.00000 -0.00065 -0.00069 2.04476 A24 2.04569 -0.00002 0.00000 -0.00122 -0.00126 2.04444 A25 1.80188 0.00005 0.00000 0.00567 0.00568 1.80756 A26 1.57503 0.00001 0.00000 0.00538 0.00537 1.58041 A27 1.77903 -0.00006 0.00000 -0.00049 -0.00049 1.77855 A28 2.07740 -0.00001 0.00000 -0.00169 -0.00173 2.07567 A29 2.09095 0.00001 0.00000 -0.00144 -0.00145 2.08950 A30 1.99909 -0.00001 0.00000 -0.00226 -0.00227 1.99682 D1 1.12798 -0.00005 0.00000 -0.00922 -0.00922 1.11877 D2 -1.65063 0.00007 0.00000 0.00624 0.00623 -1.64440 D3 -0.57877 -0.00009 0.00000 -0.01842 -0.01841 -0.59718 D4 2.92580 0.00003 0.00000 -0.00297 -0.00296 2.92284 D5 3.08806 -0.00009 0.00000 -0.00647 -0.00647 3.08158 D6 0.30944 0.00004 0.00000 0.00899 0.00898 0.31842 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09377 0.00000 0.00000 -0.00052 -0.00054 -2.09431 D9 2.17923 0.00001 0.00000 0.00058 0.00058 2.17980 D10 2.09377 0.00000 0.00000 0.00052 0.00054 2.09431 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01019 0.00001 0.00000 0.00110 0.00111 -2.00907 D13 -2.17923 -0.00001 0.00000 -0.00058 -0.00058 -2.17980 D14 2.01019 -0.00001 0.00000 -0.00110 -0.00111 2.00907 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.12821 0.00006 0.00000 0.00965 0.00964 -1.11856 D17 0.57928 0.00008 0.00000 0.01731 0.01730 0.59658 D18 -3.08645 0.00004 0.00000 0.00387 0.00388 -3.08257 D19 1.65045 -0.00007 0.00000 -0.00592 -0.00592 1.64454 D20 -2.92524 -0.00006 0.00000 0.00174 0.00174 -2.92350 D21 -0.30779 -0.00010 0.00000 -0.01169 -0.01169 -0.31948 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17876 -0.00002 0.00000 -0.00137 -0.00137 -2.18012 D24 2.09424 -0.00001 0.00000 -0.00032 -0.00031 2.09392 D25 -2.09424 0.00001 0.00000 0.00032 0.00031 -2.09392 D26 2.01019 0.00000 0.00000 -0.00105 -0.00105 2.00914 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17876 0.00002 0.00000 0.00137 0.00137 2.18012 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01019 0.00000 0.00000 0.00105 0.00105 -2.00914 D31 1.12821 -0.00006 0.00000 -0.00965 -0.00964 1.11856 D32 -1.65045 0.00007 0.00000 0.00592 0.00592 -1.64454 D33 3.08645 -0.00004 0.00000 -0.00387 -0.00388 3.08257 D34 0.30779 0.00010 0.00000 0.01169 0.01169 0.31948 D35 -0.57928 -0.00008 0.00000 -0.01731 -0.01730 -0.59658 D36 2.92524 0.00006 0.00000 -0.00174 -0.00174 2.92350 D37 -1.12798 0.00005 0.00000 0.00922 0.00922 -1.11877 D38 0.57877 0.00009 0.00000 0.01842 0.01841 0.59718 D39 -3.08806 0.00009 0.00000 0.00647 0.00647 -3.08158 D40 1.65063 -0.00007 0.00000 -0.00624 -0.00623 1.64440 D41 -2.92580 -0.00003 0.00000 0.00297 0.00296 -2.92284 D42 -0.30944 -0.00004 0.00000 -0.00899 -0.00898 -0.31842 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.018819 0.001800 NO RMS Displacement 0.005301 0.001200 NO Predicted change in Energy=-2.009808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176677 1.219790 -1.101219 2 6 0 0.412054 -0.000013 -1.428038 3 6 0 -0.176524 -1.220043 -1.101777 4 6 0 -0.176524 -1.220043 1.101777 5 6 0 0.412054 -0.000013 1.428038 6 6 0 -0.176677 1.219790 1.101219 7 1 0 0.344423 -2.147065 1.327261 8 1 0 -1.260409 -1.299997 -1.111765 9 1 0 0.344423 -2.147065 -1.327261 10 1 0 -1.260526 1.299973 -1.111662 11 1 0 1.487169 0.000277 1.614187 12 1 0 -1.260526 1.299973 1.111662 13 1 0 0.344532 2.146966 1.325422 14 1 0 0.344532 2.146966 -1.325422 15 1 0 1.487169 0.000277 -1.614187 16 1 0 -1.260409 -1.299997 1.111765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393319 0.000000 3 C 2.439834 1.393321 0.000000 4 C 3.287245 2.869645 2.203554 0.000000 5 C 2.869088 2.856076 2.869645 1.393321 0.000000 6 C 2.202437 2.869088 3.287245 2.439834 1.393319 7 H 4.183871 3.493720 2.651600 1.087013 2.150479 8 H 2.742976 2.141756 1.086876 2.465962 3.307218 9 H 3.414433 2.150479 1.087013 2.651600 3.493720 10 H 1.086861 2.141865 2.743290 3.524891 3.307199 11 H 3.410135 3.226608 3.410794 2.125940 1.091111 12 H 2.465360 3.307199 3.524891 2.743290 2.141865 13 H 2.649509 3.492223 4.183246 3.414421 2.150491 14 H 1.087005 2.150491 3.414421 4.183246 3.492223 15 H 2.125731 1.091111 2.125940 3.410794 3.226608 16 H 3.524358 3.307218 2.465962 1.086876 2.141756 6 7 8 9 10 6 C 0.000000 7 H 3.414433 0.000000 8 H 3.524358 3.040043 0.000000 9 H 4.183871 2.654522 1.827416 0.000000 10 H 2.465360 4.517331 2.599970 3.808466 0.000000 11 H 2.125731 2.449341 4.082978 3.816944 4.082804 12 H 1.086861 3.808466 3.421033 4.517331 2.223324 13 H 1.087005 4.294031 4.516334 5.047319 3.038583 14 H 2.649509 5.047319 3.808286 4.294031 1.827376 15 H 3.410135 3.816944 3.080962 2.449341 3.080839 16 H 2.742976 1.827416 2.223530 3.040043 3.421033 11 12 13 14 15 11 H 0.000000 12 H 3.080839 0.000000 13 H 2.448934 1.827376 0.000000 14 H 3.815126 3.038583 2.650844 0.000000 15 H 3.228373 4.082804 3.815126 2.448934 0.000000 16 H 3.080962 2.599970 3.808286 4.516334 4.082978 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689489 1.021758 1.101219 2 6 0 -0.370777 0.178929 1.428038 3 6 0 -0.370777 -1.175655 1.101777 4 6 0 -0.370777 -1.175655 -1.101777 5 6 0 -0.370777 0.178929 -1.428038 6 6 0 0.689489 1.021758 -1.101219 7 1 0 -1.242776 -1.784238 -1.327261 8 1 0 0.570703 -1.718624 1.111765 9 1 0 -1.242776 -1.784238 1.327261 10 1 0 1.700517 0.623033 1.111662 11 1 0 -1.338972 0.646337 -1.614187 12 1 0 1.700517 0.623033 -1.111662 13 1 0 0.622919 2.083305 -1.325422 14 1 0 0.622919 2.083305 1.325422 15 1 0 -1.338972 0.646337 1.614187 16 1 0 0.570703 -1.718624 -1.111765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4434384 3.5737496 2.2833057 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2316952379 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Cope boatTS Opt+Freq B3LYP631Gd logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.900469 0.000000 0.000000 0.434920 Ang= 51.56 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.543078612 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000026223 0.000134115 0.000011496 2 6 0.000054060 -0.000045289 -0.000111181 3 6 -0.000014215 -0.000020917 -0.000000476 4 6 -0.000014215 -0.000020917 0.000000476 5 6 0.000054060 -0.000045289 0.000111181 6 6 -0.000026223 0.000134115 -0.000011496 7 1 -0.000012980 0.000003959 0.000008177 8 1 0.000008383 -0.000008494 -0.000044521 9 1 -0.000012980 0.000003959 -0.000008177 10 1 0.000001139 -0.000010784 -0.000011595 11 1 0.000007051 -0.000039618 -0.000025666 12 1 0.000001139 -0.000010784 0.000011595 13 1 -0.000017216 -0.000012973 0.000069947 14 1 -0.000017216 -0.000012973 -0.000069947 15 1 0.000007051 -0.000039618 0.000025666 16 1 0.000008383 -0.000008494 0.000044521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134115 RMS 0.000044274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135177 RMS 0.000031141 Search for a saddle point. Step number 11 out of a maximum of 98 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03484 0.00248 0.00748 0.00777 0.01300 Eigenvalues --- 0.01777 0.02537 0.03162 0.03329 0.03672 Eigenvalues --- 0.03970 0.04138 0.04418 0.05144 0.05370 Eigenvalues --- 0.05416 0.05565 0.05660 0.05929 0.06196 Eigenvalues --- 0.06381 0.07241 0.07807 0.11008 0.11046 Eigenvalues --- 0.12445 0.13659 0.21116 0.37588 0.37753 Eigenvalues --- 0.38209 0.38332 0.38511 0.38596 0.38816 Eigenvalues --- 0.38879 0.38887 0.38937 0.40906 0.46157 Eigenvalues --- 0.46440 0.55299 Eigenvectors required to have negative eigenvalues: R7 R2 D42 D6 D5 1 0.60147 -0.53424 -0.15248 0.15248 0.14625 D39 D33 D18 D34 D21 1 -0.14625 -0.11871 0.11871 -0.11337 0.11337 RFO step: Lambda0=1.191312118D-09 Lambda=-9.80829548D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077650 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 9.96D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63299 0.00013 0.00000 0.00010 0.00010 2.63309 R2 4.16200 0.00014 0.00000 0.00367 0.00367 4.16567 R3 2.05387 0.00000 0.00000 0.00000 0.00000 2.05387 R4 2.05414 -0.00001 0.00000 -0.00001 -0.00001 2.05413 R5 2.63299 0.00003 0.00000 -0.00001 -0.00001 2.63299 R6 2.06190 0.00000 0.00000 0.00003 0.00003 2.06193 R7 4.16411 0.00007 0.00000 0.00235 0.00235 4.16647 R8 2.05390 -0.00001 0.00000 -0.00002 -0.00002 2.05388 R9 2.05416 -0.00001 0.00000 -0.00002 -0.00002 2.05413 R10 2.63299 0.00003 0.00000 -0.00001 -0.00001 2.63299 R11 2.05416 -0.00001 0.00000 -0.00002 -0.00002 2.05413 R12 2.05390 -0.00001 0.00000 -0.00002 -0.00002 2.05388 R13 2.63299 0.00013 0.00000 0.00010 0.00010 2.63309 R14 2.06190 0.00000 0.00000 0.00003 0.00003 2.06193 R15 2.05387 0.00000 0.00000 0.00000 0.00000 2.05387 R16 2.05414 -0.00001 0.00000 -0.00001 -0.00001 2.05413 A1 1.80756 -0.00001 0.00000 -0.00049 -0.00049 1.80708 A2 2.07567 -0.00001 0.00000 -0.00010 -0.00010 2.07558 A3 2.08950 -0.00001 0.00000 -0.00011 -0.00011 2.08940 A4 1.58041 0.00001 0.00000 -0.00009 -0.00009 1.58031 A5 1.77855 0.00005 0.00000 0.00095 0.00095 1.77950 A6 1.99682 0.00000 0.00000 0.00002 0.00002 1.99684 A7 2.13313 -0.00001 0.00000 0.00036 0.00036 2.13349 A8 2.04444 0.00003 0.00000 0.00010 0.00010 2.04453 A9 2.04476 -0.00003 0.00000 -0.00026 -0.00026 2.04450 A10 1.80715 0.00001 0.00000 -0.00022 -0.00022 1.80693 A11 2.07548 -0.00001 0.00000 0.00012 0.00012 2.07560 A12 2.08947 -0.00001 0.00000 -0.00005 -0.00005 2.08942 A13 1.57999 0.00002 0.00000 0.00024 0.00024 1.58023 A14 1.77975 0.00000 0.00000 -0.00007 -0.00007 1.77968 A15 1.99686 -0.00001 0.00000 -0.00003 -0.00003 1.99682 A16 1.80715 0.00001 0.00000 -0.00022 -0.00022 1.80693 A17 1.77975 0.00000 0.00000 -0.00007 -0.00007 1.77968 A18 1.57999 0.00002 0.00000 0.00024 0.00024 1.58023 A19 2.08947 -0.00001 0.00000 -0.00005 -0.00005 2.08942 A20 2.07548 -0.00001 0.00000 0.00012 0.00012 2.07560 A21 1.99686 -0.00001 0.00000 -0.00003 -0.00003 1.99682 A22 2.13313 -0.00001 0.00000 0.00036 0.00036 2.13349 A23 2.04476 -0.00003 0.00000 -0.00026 -0.00026 2.04450 A24 2.04444 0.00003 0.00000 0.00010 0.00010 2.04453 A25 1.80756 -0.00001 0.00000 -0.00049 -0.00049 1.80708 A26 1.58041 0.00001 0.00000 -0.00009 -0.00009 1.58031 A27 1.77855 0.00005 0.00000 0.00095 0.00095 1.77950 A28 2.07567 -0.00001 0.00000 -0.00010 -0.00010 2.07558 A29 2.08950 -0.00001 0.00000 -0.00011 -0.00011 2.08940 A30 1.99682 0.00000 0.00000 0.00002 0.00002 1.99684 D1 1.11877 -0.00001 0.00000 0.00049 0.00049 1.11925 D2 -1.64440 0.00001 0.00000 -0.00002 -0.00002 -1.64442 D3 -0.59718 -0.00001 0.00000 0.00091 0.00091 -0.59627 D4 2.92284 0.00000 0.00000 0.00041 0.00041 2.92325 D5 3.08158 0.00004 0.00000 0.00128 0.00128 3.08286 D6 0.31842 0.00005 0.00000 0.00077 0.00077 0.31919 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09431 0.00001 0.00000 0.00020 0.00020 -2.09411 D9 2.17980 0.00000 0.00000 0.00010 0.00010 2.17990 D10 2.09431 -0.00001 0.00000 -0.00020 -0.00020 2.09411 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.00907 -0.00001 0.00000 -0.00011 -0.00011 -2.00918 D13 -2.17980 0.00000 0.00000 -0.00010 -0.00010 -2.17990 D14 2.00907 0.00001 0.00000 0.00011 0.00011 2.00918 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.11856 0.00000 0.00000 -0.00062 -0.00062 -1.11918 D17 0.59658 0.00003 0.00000 -0.00042 -0.00042 0.59616 D18 -3.08257 -0.00001 0.00000 -0.00035 -0.00035 -3.08292 D19 1.64454 -0.00001 0.00000 -0.00004 -0.00004 1.64450 D20 -2.92350 0.00003 0.00000 0.00016 0.00016 -2.92334 D21 -0.31948 -0.00001 0.00000 0.00023 0.00023 -0.31924 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.18012 0.00000 0.00000 0.00018 0.00018 -2.17994 D24 2.09392 0.00000 0.00000 0.00017 0.00017 2.09409 D25 -2.09392 0.00000 0.00000 -0.00017 -0.00017 -2.09409 D26 2.00914 0.00000 0.00000 0.00002 0.00002 2.00916 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.18012 0.00000 0.00000 -0.00018 -0.00018 2.17994 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00914 0.00000 0.00000 -0.00002 -0.00002 -2.00916 D31 1.11856 0.00000 0.00000 0.00062 0.00062 1.11918 D32 -1.64454 0.00001 0.00000 0.00004 0.00004 -1.64450 D33 3.08257 0.00001 0.00000 0.00035 0.00035 3.08292 D34 0.31948 0.00001 0.00000 -0.00023 -0.00023 0.31924 D35 -0.59658 -0.00003 0.00000 0.00042 0.00042 -0.59616 D36 2.92350 -0.00003 0.00000 -0.00016 -0.00016 2.92334 D37 -1.11877 0.00001 0.00000 -0.00049 -0.00049 -1.11925 D38 0.59718 0.00001 0.00000 -0.00091 -0.00091 0.59627 D39 -3.08158 -0.00004 0.00000 -0.00128 -0.00128 -3.08286 D40 1.64440 -0.00001 0.00000 0.00002 0.00002 1.64442 D41 -2.92284 0.00000 0.00000 -0.00041 -0.00041 -2.92325 D42 -0.31842 -0.00005 0.00000 -0.00077 -0.00077 -0.31919 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003742 0.001800 NO RMS Displacement 0.000776 0.001200 YES Predicted change in Energy=-4.898190D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176659 1.220038 -1.102189 2 6 0 0.412066 -0.000003 -1.428360 3 6 0 -0.176576 -1.220078 -1.102400 4 6 0 -0.176576 -1.220078 1.102400 5 6 0 0.412066 -0.000003 1.428360 6 6 0 -0.176659 1.220038 1.102189 7 1 0 0.344515 -2.147023 1.327807 8 1 0 -1.260436 -1.300181 -1.112654 9 1 0 0.344515 -2.147023 -1.327807 10 1 0 -1.260521 1.300089 -1.112533 11 1 0 1.487227 0.000019 1.614321 12 1 0 -1.260521 1.300089 1.112533 13 1 0 0.344428 2.147028 1.327402 14 1 0 0.344428 2.147028 -1.327402 15 1 0 1.487227 0.000019 -1.614321 16 1 0 -1.260436 -1.300181 1.112654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393371 0.000000 3 C 2.440116 1.393317 0.000000 4 C 3.288522 2.870511 2.204800 0.000000 5 C 2.870326 2.856721 2.870511 1.393317 0.000000 6 C 2.204377 2.870326 3.288522 2.440116 1.393371 7 H 4.184925 3.494383 2.652671 1.087000 2.150434 8 H 2.743389 2.141821 1.086865 2.467313 3.308245 9 H 3.414618 2.150434 1.087000 2.652671 3.494383 10 H 1.086864 2.141853 2.743407 3.525920 3.308161 11 H 3.411215 3.227055 3.411371 2.125780 1.091125 12 H 2.467014 3.308161 3.525920 2.743407 2.141853 13 H 2.652123 3.494073 4.184828 3.414597 2.150467 14 H 1.086998 2.150467 3.414597 4.184828 3.494073 15 H 2.125851 1.091125 2.125780 3.411371 3.227055 16 H 3.525848 3.308245 2.467313 1.086865 2.141821 6 7 8 9 10 6 C 0.000000 7 H 3.414618 0.000000 8 H 3.525848 3.041194 0.000000 9 H 4.184925 2.655613 1.827375 0.000000 10 H 2.467014 4.518183 2.600270 3.808551 0.000000 11 H 2.125851 2.449014 4.083696 3.817289 4.083631 12 H 1.086864 3.808551 3.422406 4.518183 2.225067 13 H 1.086998 4.294050 4.518043 5.048663 3.040798 14 H 2.652123 5.048663 3.808537 4.294050 1.827385 15 H 3.411215 3.817289 3.080884 2.449014 3.080924 16 H 2.743389 1.827375 2.225308 3.041194 3.422406 11 12 13 14 15 11 H 0.000000 12 H 3.080924 0.000000 13 H 2.449073 1.827385 0.000000 14 H 3.816985 3.040798 2.654804 0.000000 15 H 3.228643 4.083631 3.816985 2.449073 0.000000 16 H 3.080884 2.600270 3.808537 4.518043 4.083696 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176974 1.220058 1.102189 2 6 0 -0.411709 -0.000003 1.428360 3 6 0 0.176974 -1.220058 1.102400 4 6 0 0.176974 -1.220058 -1.102400 5 6 0 -0.411709 -0.000003 -1.428360 6 6 0 0.176974 1.220058 -1.102189 7 1 0 -0.344086 -2.147020 -1.327807 8 1 0 1.260837 -1.300124 1.112654 9 1 0 -0.344086 -2.147020 1.327807 10 1 0 1.260833 1.300146 1.112533 11 1 0 -1.486871 -0.000017 -1.614321 12 1 0 1.260833 1.300146 -1.112533 13 1 0 -0.344144 2.147031 -1.327402 14 1 0 -0.344144 2.147031 1.327402 15 1 0 -1.486871 -0.000017 1.614321 16 1 0 1.260837 -1.300124 -1.112654 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426866 3.5704773 2.2817911 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1860928362 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Cope boatTS Opt+Freq B3LYP631Gd logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974845 0.000000 0.000000 -0.222883 Ang= -25.76 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.543092720 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000004574 -0.000003226 -0.000054904 2 6 -0.000011445 -0.000011204 0.000092850 3 6 -0.000000556 0.000009678 -0.000108545 4 6 -0.000000556 0.000009678 0.000108545 5 6 -0.000011445 -0.000011204 -0.000092850 6 6 0.000004574 -0.000003226 0.000054904 7 1 0.000003612 0.000003410 -0.000003606 8 1 0.000003348 0.000000536 0.000006316 9 1 0.000003612 0.000003410 0.000003606 10 1 0.000003882 0.000000385 -0.000006959 11 1 -0.000002835 0.000003188 0.000027344 12 1 0.000003882 0.000000385 0.000006959 13 1 -0.000000579 -0.000002766 0.000009677 14 1 -0.000000579 -0.000002766 -0.000009677 15 1 -0.000002835 0.000003188 -0.000027344 16 1 0.000003348 0.000000536 -0.000006316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108545 RMS 0.000032158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060477 RMS 0.000011594 Search for a saddle point. Step number 12 out of a maximum of 98 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02918 -0.00535 0.00248 0.00748 0.01300 Eigenvalues --- 0.01736 0.02537 0.03175 0.03329 0.03717 Eigenvalues --- 0.03970 0.04138 0.04418 0.04705 0.05274 Eigenvalues --- 0.05416 0.05565 0.05660 0.05759 0.06182 Eigenvalues --- 0.06434 0.07244 0.07697 0.11008 0.11046 Eigenvalues --- 0.12476 0.13660 0.22086 0.37573 0.37753 Eigenvalues --- 0.38209 0.38332 0.38483 0.38597 0.38816 Eigenvalues --- 0.38880 0.38887 0.38967 0.40920 0.46157 Eigenvalues --- 0.46440 0.55697 Eigenvectors required to have negative eigenvalues: R7 R2 D42 D6 D39 1 0.62099 -0.50455 -0.18113 0.18113 -0.15212 D5 A1 A25 D33 D18 1 0.15211 0.12209 0.12209 -0.11407 0.11407 RFO step: Lambda0=1.624674010D-08 Lambda=-5.34690944D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.03180231 RMS(Int)= 0.00087194 Iteration 2 RMS(Cart)= 0.00098739 RMS(Int)= 0.00046554 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00046554 ClnCor: largest displacement from symmetrization is 6.94D-07 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63309 -0.00001 0.00000 -0.00831 -0.00831 2.62478 R2 4.16567 0.00004 0.00000 0.20335 0.20336 4.36903 R3 2.05387 0.00000 0.00000 -0.00160 -0.00160 2.05228 R4 2.05413 0.00000 0.00000 -0.00160 -0.00160 2.05253 R5 2.63299 -0.00002 0.00000 -0.00967 -0.00967 2.62332 R6 2.06193 0.00000 0.00000 -0.00045 -0.00045 2.06147 R7 4.16647 0.00006 0.00000 0.19479 0.19478 4.36124 R8 2.05388 0.00000 0.00000 -0.00189 -0.00189 2.05199 R9 2.05413 0.00000 0.00000 -0.00196 -0.00196 2.05217 R10 2.63299 -0.00002 0.00000 -0.00967 -0.00967 2.62332 R11 2.05413 0.00000 0.00000 -0.00196 -0.00196 2.05217 R12 2.05388 0.00000 0.00000 -0.00189 -0.00189 2.05199 R13 2.63309 -0.00001 0.00000 -0.00831 -0.00831 2.62478 R14 2.06193 0.00000 0.00000 -0.00045 -0.00045 2.06147 R15 2.05387 0.00000 0.00000 -0.00160 -0.00160 2.05228 R16 2.05413 0.00000 0.00000 -0.00160 -0.00160 2.05253 A1 1.80708 -0.00001 0.00000 -0.03146 -0.03104 1.77603 A2 2.07558 0.00000 0.00000 0.01055 0.00953 2.08510 A3 2.08940 0.00000 0.00000 0.00655 0.00616 2.09556 A4 1.58031 0.00001 0.00000 -0.02814 -0.02813 1.55218 A5 1.77950 0.00001 0.00000 0.00609 0.00598 1.78548 A6 1.99684 0.00000 0.00000 0.01088 0.01060 2.00745 A7 2.13349 0.00003 0.00000 0.02262 0.02153 2.15502 A8 2.04453 -0.00001 0.00000 0.00318 0.00185 2.04638 A9 2.04450 -0.00001 0.00000 0.00365 0.00233 2.04683 A10 1.80693 -0.00001 0.00000 -0.02967 -0.02927 1.77767 A11 2.07560 0.00000 0.00000 0.01466 0.01356 2.08916 A12 2.08942 0.00000 0.00000 0.00813 0.00731 2.09672 A13 1.58023 0.00000 0.00000 -0.02769 -0.02755 1.55268 A14 1.77968 0.00000 0.00000 -0.01001 -0.01010 1.76958 A15 1.99682 0.00000 0.00000 0.01241 0.01171 2.00853 A16 1.80693 -0.00001 0.00000 -0.02967 -0.02927 1.77767 A17 1.77968 0.00000 0.00000 -0.01001 -0.01010 1.76958 A18 1.58023 0.00000 0.00000 -0.02769 -0.02755 1.55268 A19 2.08942 0.00000 0.00000 0.00813 0.00731 2.09672 A20 2.07560 0.00000 0.00000 0.01466 0.01356 2.08916 A21 1.99682 0.00000 0.00000 0.01241 0.01171 2.00853 A22 2.13349 0.00003 0.00000 0.02262 0.02153 2.15502 A23 2.04450 -0.00001 0.00000 0.00365 0.00233 2.04683 A24 2.04453 -0.00001 0.00000 0.00318 0.00185 2.04638 A25 1.80708 -0.00001 0.00000 -0.03146 -0.03104 1.77603 A26 1.58031 0.00001 0.00000 -0.02814 -0.02813 1.55218 A27 1.77950 0.00001 0.00000 0.00609 0.00598 1.78548 A28 2.07558 0.00000 0.00000 0.01055 0.00953 2.08510 A29 2.08940 0.00000 0.00000 0.00655 0.00616 2.09556 A30 1.99684 0.00000 0.00000 0.01088 0.01060 2.00745 D1 1.11925 0.00001 0.00000 0.05174 0.05182 1.17108 D2 -1.64442 -0.00001 0.00000 -0.03687 -0.03695 -1.68136 D3 -0.59627 0.00001 0.00000 0.10040 0.10062 -0.49565 D4 2.92325 -0.00001 0.00000 0.01180 0.01185 2.93509 D5 3.08286 0.00001 0.00000 0.04006 0.04011 3.12297 D6 0.31919 0.00000 0.00000 -0.04855 -0.04866 0.27053 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09411 0.00000 0.00000 0.00172 0.00122 -2.09288 D9 2.17990 0.00000 0.00000 -0.00343 -0.00362 2.17628 D10 2.09411 0.00000 0.00000 -0.00172 -0.00122 2.09288 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.00918 0.00000 0.00000 -0.00515 -0.00485 -2.01403 D13 -2.17990 0.00000 0.00000 0.00343 0.00362 -2.17628 D14 2.00918 0.00000 0.00000 0.00515 0.00485 2.01403 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.11918 -0.00001 0.00000 -0.05263 -0.05270 -1.17188 D17 0.59616 -0.00001 0.00000 -0.09836 -0.09869 0.49747 D18 -3.08292 0.00000 0.00000 -0.02283 -0.02281 -3.10573 D19 1.64450 0.00001 0.00000 0.03588 0.03599 1.68049 D20 -2.92334 0.00000 0.00000 -0.00986 -0.01000 -2.93335 D21 -0.31924 0.00001 0.00000 0.06567 0.06588 -0.25336 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17994 0.00000 0.00000 0.00801 0.00807 -2.17188 D24 2.09409 0.00000 0.00000 0.00295 0.00324 2.09732 D25 -2.09409 0.00000 0.00000 -0.00295 -0.00324 -2.09732 D26 2.00916 0.00000 0.00000 0.00505 0.00483 2.01399 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17994 0.00000 0.00000 -0.00801 -0.00807 2.17188 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00916 0.00000 0.00000 -0.00505 -0.00483 -2.01399 D31 1.11918 0.00001 0.00000 0.05263 0.05270 1.17188 D32 -1.64450 -0.00001 0.00000 -0.03588 -0.03599 -1.68049 D33 3.08292 0.00000 0.00000 0.02283 0.02281 3.10573 D34 0.31924 -0.00001 0.00000 -0.06567 -0.06588 0.25336 D35 -0.59616 0.00001 0.00000 0.09836 0.09869 -0.49747 D36 2.92334 0.00000 0.00000 0.00986 0.01000 2.93335 D37 -1.11925 -0.00001 0.00000 -0.05174 -0.05182 -1.17108 D38 0.59627 -0.00001 0.00000 -0.10040 -0.10062 0.49565 D39 -3.08286 -0.00001 0.00000 -0.04006 -0.04011 -3.12297 D40 1.64442 0.00001 0.00000 0.03687 0.03695 1.68136 D41 -2.92325 0.00001 0.00000 -0.01180 -0.01185 -2.93509 D42 -0.31919 0.00000 0.00000 0.04855 0.04866 -0.27053 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.113351 0.001800 NO RMS Displacement 0.032424 0.001200 NO Predicted change in Energy=-4.695261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177435 1.223953 -1.155996 2 6 0 0.414691 -0.000181 -1.439067 3 6 0 -0.179146 -1.222129 -1.153935 4 6 0 -0.179146 -1.222129 1.153935 5 6 0 0.414691 -0.000181 1.439067 6 6 0 -0.177435 1.223953 1.155996 7 1 0 0.347374 -2.147388 1.368385 8 1 0 -1.261848 -1.302572 -1.134263 9 1 0 0.347374 -2.147388 -1.368385 10 1 0 -1.260487 1.301583 -1.135782 11 1 0 1.485842 -0.001016 1.645625 12 1 0 -1.260487 1.301583 1.135782 13 1 0 0.345052 2.147638 1.387385 14 1 0 0.345052 2.147638 -1.387385 15 1 0 1.485842 -0.001016 -1.645625 16 1 0 -1.261848 -1.302572 1.134263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388973 0.000000 3 C 2.446084 1.388200 0.000000 4 C 3.364388 2.927364 2.307871 0.000000 5 C 2.929755 2.878133 2.927364 1.388200 0.000000 6 C 2.311992 2.929755 3.364388 2.446084 1.388973 7 H 4.244275 3.535083 2.737778 1.085963 2.149425 8 H 2.749500 2.144740 1.085865 2.532699 3.336020 9 H 3.418549 2.149425 1.085963 2.737778 3.535083 10 H 1.086019 2.143080 2.745679 3.575084 3.336264 11 H 3.480821 3.265377 3.478626 2.122513 1.090885 12 H 2.535996 3.336264 3.575084 2.745679 2.143080 13 H 2.755898 3.550606 4.253049 3.418277 2.149569 14 H 1.086153 2.149569 3.418277 4.253049 3.550606 15 H 2.122917 1.090885 2.122513 3.478626 3.265377 16 H 3.578347 3.336020 2.532699 1.085865 2.144740 6 7 8 9 10 6 C 0.000000 7 H 3.418549 0.000000 8 H 3.578347 3.092985 0.000000 9 H 4.244275 2.736770 1.832518 0.000000 10 H 2.535996 4.555378 2.604155 3.812443 0.000000 11 H 2.122917 2.445381 4.119663 3.871341 4.120111 12 H 1.086019 3.812443 3.454667 4.555378 2.271564 13 H 1.086153 4.295069 4.565609 5.103090 3.108044 14 H 2.755898 5.103090 3.814466 4.295069 1.832177 15 H 3.480821 3.871341 3.083073 2.445381 3.082049 16 H 2.749500 1.832518 2.268525 3.092985 3.454667 11 12 13 14 15 11 H 0.000000 12 H 3.082049 0.000000 13 H 2.446385 1.832177 0.000000 14 H 3.888092 3.108044 2.774770 0.000000 15 H 3.291250 4.120111 3.888092 2.446385 0.000000 16 H 3.083073 2.604155 3.814466 4.565609 4.119663 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372899 1.178855 1.155996 2 6 0 -0.372899 -0.180968 1.439067 3 6 0 0.693771 -1.022403 1.153935 4 6 0 0.693771 -1.022403 -1.153935 5 6 0 -0.372899 -0.180968 -1.439067 6 6 0 -0.372899 1.178855 -1.155996 7 1 0 0.622689 -2.084605 -1.368385 8 1 0 1.703465 -0.623363 1.134263 9 1 0 0.622689 -2.084605 1.368385 10 1 0 0.568278 1.720347 1.135782 11 1 0 -1.336803 -0.648145 -1.645625 12 1 0 0.568278 1.720347 -1.135782 13 1 0 -1.245464 1.782857 -1.387385 14 1 0 -1.245464 1.782857 1.387385 15 1 0 -1.336803 -0.648145 1.645625 16 1 0 1.703465 -0.623363 -1.134263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4246718 3.3911313 2.2043585 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0818173350 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.10D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Cope boatTS Opt+Freq B3LYP631Gd logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974700 0.000000 0.000000 -0.223517 Ang= -25.83 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542335273 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000420664 0.000071311 0.002801493 2 6 0.000639063 0.000485964 -0.003169991 3 6 -0.000172659 -0.000738293 0.003659344 4 6 -0.000172659 -0.000738293 -0.003659344 5 6 0.000639063 0.000485964 0.003169991 6 6 -0.000420664 0.000071311 -0.002801493 7 1 0.000013651 -0.000248174 -0.000021477 8 1 -0.000247154 0.000113901 0.000091789 9 1 0.000013651 -0.000248174 0.000021477 10 1 -0.000233950 0.000074524 0.000205791 11 1 0.000259329 -0.000012246 -0.000941005 12 1 -0.000233950 0.000074524 -0.000205791 13 1 0.000162384 0.000253013 -0.000768309 14 1 0.000162384 0.000253013 0.000768309 15 1 0.000259329 -0.000012246 0.000941005 16 1 -0.000247154 0.000113901 -0.000091789 ------------------------------------------------------------------- Cartesian Forces: Max 0.003659344 RMS 0.001200181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002863443 RMS 0.000542618 Search for a saddle point. Step number 13 out of a maximum of 98 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 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02871 0.00248 0.00748 0.00753 0.01299 Eigenvalues --- 0.01610 0.02534 0.03164 0.03329 0.03836 Eigenvalues --- 0.03966 0.04135 0.04415 0.04871 0.05319 Eigenvalues --- 0.05415 0.05562 0.05658 0.05732 0.06120 Eigenvalues --- 0.06222 0.07233 0.07703 0.10993 0.11016 Eigenvalues --- 0.12419 0.13627 0.21912 0.37533 0.37753 Eigenvalues --- 0.38209 0.38332 0.38472 0.38597 0.38816 Eigenvalues --- 0.38881 0.38887 0.38964 0.40932 0.46140 Eigenvalues --- 0.46435 0.55782 Eigenvectors required to have negative eigenvalues: R7 R2 D42 D6 D39 1 0.59133 -0.56425 -0.13688 0.13688 -0.12603 D5 A1 A25 D33 D18 1 0.12603 0.11563 0.11563 -0.11362 0.11362 RFO step: Lambda0=4.201997755D-07 Lambda=-1.25318223D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02857069 RMS(Int)= 0.00056586 Iteration 2 RMS(Cart)= 0.00047918 RMS(Int)= 0.00031957 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00031957 ClnCor: largest displacement from symmetrization is 5.02D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62478 0.00075 0.00000 0.00722 0.00723 2.63201 R2 4.36903 -0.00286 0.00000 -0.17458 -0.17456 4.19447 R3 2.05228 0.00024 0.00000 0.00139 0.00139 2.05367 R4 2.05253 0.00013 0.00000 0.00137 0.00137 2.05390 R5 2.62332 0.00121 0.00000 0.00852 0.00852 2.63184 R6 2.06147 0.00008 0.00000 0.00034 0.00034 2.06182 R7 4.36124 -0.00246 0.00000 -0.16584 -0.16585 4.19539 R8 2.05199 0.00024 0.00000 0.00166 0.00166 2.05364 R9 2.05217 0.00021 0.00000 0.00172 0.00172 2.05389 R10 2.62332 0.00121 0.00000 0.00852 0.00852 2.63184 R11 2.05217 0.00021 0.00000 0.00172 0.00172 2.05389 R12 2.05199 0.00024 0.00000 0.00166 0.00166 2.05364 R13 2.62478 0.00075 0.00000 0.00722 0.00723 2.63201 R14 2.06147 0.00008 0.00000 0.00034 0.00034 2.06182 R15 2.05228 0.00024 0.00000 0.00139 0.00139 2.05367 R16 2.05253 0.00013 0.00000 0.00137 0.00137 2.05390 A1 1.77603 0.00037 0.00000 0.02585 0.02615 1.80219 A2 2.08510 0.00004 0.00000 -0.00704 -0.00772 2.07738 A3 2.09556 0.00017 0.00000 -0.00415 -0.00437 2.09119 A4 1.55218 -0.00016 0.00000 0.02306 0.02304 1.57522 A5 1.78548 -0.00072 0.00000 -0.00738 -0.00748 1.77800 A6 2.00745 0.00000 0.00000 -0.00817 -0.00831 1.99914 A7 2.15502 -0.00092 0.00000 -0.01862 -0.01934 2.13568 A8 2.04638 0.00042 0.00000 0.00023 -0.00072 2.04566 A9 2.04683 0.00033 0.00000 -0.00021 -0.00115 2.04567 A10 1.77767 0.00026 0.00000 0.02406 0.02436 1.80202 A11 2.08916 -0.00012 0.00000 -0.01082 -0.01154 2.07762 A12 2.09672 0.00009 0.00000 -0.00485 -0.00539 2.09133 A13 1.55268 -0.00008 0.00000 0.02225 0.02232 1.57500 A14 1.76958 -0.00020 0.00000 0.00761 0.00751 1.77709 A15 2.00853 0.00002 0.00000 -0.00866 -0.00911 1.99942 A16 1.77767 0.00026 0.00000 0.02406 0.02436 1.80202 A17 1.76958 -0.00020 0.00000 0.00761 0.00751 1.77709 A18 1.55268 -0.00008 0.00000 0.02225 0.02232 1.57500 A19 2.09672 0.00009 0.00000 -0.00485 -0.00539 2.09133 A20 2.08916 -0.00012 0.00000 -0.01082 -0.01154 2.07762 A21 2.00853 0.00002 0.00000 -0.00866 -0.00911 1.99942 A22 2.15502 -0.00092 0.00000 -0.01862 -0.01934 2.13568 A23 2.04683 0.00033 0.00000 -0.00021 -0.00115 2.04567 A24 2.04638 0.00042 0.00000 0.00023 -0.00072 2.04566 A25 1.77603 0.00037 0.00000 0.02585 0.02615 1.80219 A26 1.55218 -0.00016 0.00000 0.02306 0.02304 1.57522 A27 1.78548 -0.00072 0.00000 -0.00738 -0.00748 1.77800 A28 2.08510 0.00004 0.00000 -0.00704 -0.00772 2.07738 A29 2.09556 0.00017 0.00000 -0.00415 -0.00437 2.09119 A30 2.00745 0.00000 0.00000 -0.00817 -0.00831 1.99914 D1 1.17108 -0.00017 0.00000 -0.04271 -0.04264 1.12844 D2 -1.68136 0.00046 0.00000 0.03226 0.03219 -1.64917 D3 -0.49565 -0.00021 0.00000 -0.08322 -0.08306 -0.57871 D4 2.93509 0.00042 0.00000 -0.00824 -0.00823 2.92687 D5 3.12297 -0.00073 0.00000 -0.03550 -0.03543 3.08755 D6 0.27053 -0.00010 0.00000 0.03948 0.03940 0.30994 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09288 -0.00004 0.00000 -0.00061 -0.00097 -2.09385 D9 2.17628 0.00005 0.00000 0.00303 0.00289 2.17916 D10 2.09288 0.00004 0.00000 0.00061 0.00097 2.09385 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01403 0.00009 0.00000 0.00364 0.00385 -2.01017 D13 -2.17628 -0.00005 0.00000 -0.00303 -0.00289 -2.17916 D14 2.01403 -0.00009 0.00000 -0.00364 -0.00385 2.01017 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.17188 0.00023 0.00000 0.04360 0.04353 -1.12836 D17 0.49747 0.00025 0.00000 0.08129 0.08104 0.57851 D18 -3.10573 0.00026 0.00000 0.01946 0.01946 -3.08628 D19 1.68049 -0.00039 0.00000 -0.03133 -0.03124 1.64925 D20 -2.93335 -0.00036 0.00000 0.00636 0.00628 -2.92707 D21 -0.25336 -0.00036 0.00000 -0.05546 -0.05531 -0.30867 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17188 -0.00012 0.00000 -0.00703 -0.00698 -2.17886 D24 2.09732 -0.00011 0.00000 -0.00351 -0.00331 2.09401 D25 -2.09732 0.00011 0.00000 0.00351 0.00331 -2.09401 D26 2.01399 -0.00001 0.00000 -0.00351 -0.00367 2.01031 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17188 0.00012 0.00000 0.00703 0.00698 2.17886 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01399 0.00001 0.00000 0.00351 0.00367 -2.01031 D31 1.17188 -0.00023 0.00000 -0.04360 -0.04353 1.12836 D32 -1.68049 0.00039 0.00000 0.03133 0.03124 -1.64925 D33 3.10573 -0.00026 0.00000 -0.01946 -0.01946 3.08628 D34 0.25336 0.00036 0.00000 0.05546 0.05531 0.30867 D35 -0.49747 -0.00025 0.00000 -0.08129 -0.08104 -0.57851 D36 2.93335 0.00036 0.00000 -0.00636 -0.00628 2.92707 D37 -1.17108 0.00017 0.00000 0.04271 0.04264 -1.12844 D38 0.49565 0.00021 0.00000 0.08322 0.08306 0.57871 D39 -3.12297 0.00073 0.00000 0.03550 0.03543 -3.08755 D40 1.68136 -0.00046 0.00000 -0.03226 -0.03219 1.64917 D41 -2.93509 -0.00042 0.00000 0.00824 0.00823 -2.92687 D42 -0.27053 0.00010 0.00000 -0.03948 -0.03940 -0.30994 Item Value Threshold Converged? Maximum Force 0.002863 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.102012 0.001800 NO RMS Displacement 0.028530 0.001200 NO Predicted change in Energy=-6.990104D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176972 1.220291 -1.109808 2 6 0 0.413547 -0.000016 -1.429220 3 6 0 -0.177023 -1.220260 -1.110054 4 6 0 -0.177023 -1.220260 1.110054 5 6 0 0.413547 -0.000016 1.429220 6 6 0 -0.176972 1.220291 1.109808 7 1 0 0.344157 -2.147676 1.332678 8 1 0 -1.260902 -1.298945 -1.114622 9 1 0 0.344157 -2.147676 -1.332678 10 1 0 -1.260874 1.298857 -1.114613 11 1 0 1.488233 -0.000029 1.617569 12 1 0 -1.260874 1.298857 1.114613 13 1 0 0.343877 2.147666 1.333402 14 1 0 0.343877 2.147666 -1.333402 15 1 0 1.488233 -0.000029 -1.617569 16 1 0 -1.260902 -1.298945 1.114622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392798 0.000000 3 C 2.440550 1.392707 0.000000 4 C 3.299102 2.878485 2.220107 0.000000 5 C 2.878285 2.858439 2.878485 1.392707 0.000000 6 C 2.219616 2.878285 3.299102 2.440550 1.392798 7 H 4.192913 3.499334 2.664333 1.086872 2.150949 8 H 2.742531 2.142421 1.086742 2.475918 3.310910 9 H 3.415326 2.150949 1.086872 2.664333 3.499334 10 H 1.086756 2.142366 2.742390 3.531264 3.310867 11 H 3.420625 3.230769 3.420814 2.125938 1.091067 12 H 2.475695 3.310867 3.531264 2.742390 2.142366 13 H 2.664693 3.499925 4.193416 3.415281 2.150947 14 H 1.086878 2.150947 3.415281 4.193416 3.499925 15 H 2.126008 1.091067 2.125938 3.420814 3.230769 16 H 3.531224 3.310910 2.475918 1.086742 2.142421 6 7 8 9 10 6 C 0.000000 7 H 3.415326 0.000000 8 H 3.531224 3.047267 0.000000 9 H 4.192913 2.665356 1.828691 0.000000 10 H 2.475695 4.521498 2.597801 3.808184 0.000000 11 H 2.126008 2.449992 4.087762 3.824298 4.087727 12 H 1.086756 3.808184 3.423165 4.521498 2.229227 13 H 1.086878 4.295342 4.521865 5.055487 3.047701 14 H 2.664693 5.055487 3.808190 4.295342 1.828544 15 H 3.420625 3.824298 3.081864 2.449992 3.081827 16 H 2.742531 1.828691 2.229244 3.047267 3.423165 11 12 13 14 15 11 H 0.000000 12 H 3.081827 0.000000 13 H 2.450080 1.828544 0.000000 14 H 3.824967 3.047701 2.666805 0.000000 15 H 3.235138 4.087727 3.824967 2.450080 0.000000 16 H 3.081864 2.597801 3.808190 4.521865 4.087762 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177511 1.220289 1.109808 2 6 0 -0.413034 -0.000006 1.429220 3 6 0 0.177511 -1.220262 1.110054 4 6 0 0.177511 -1.220262 -1.110054 5 6 0 -0.413034 -0.000006 -1.429220 6 6 0 0.177511 1.220289 -1.109808 7 1 0 -0.343688 -2.147668 -1.332678 8 1 0 1.261389 -1.298969 1.114622 9 1 0 -0.343688 -2.147668 1.332678 10 1 0 1.261414 1.298832 1.114613 11 1 0 -1.487720 0.000004 -1.617569 12 1 0 1.261414 1.298832 -1.114613 13 1 0 -0.343320 2.147675 -1.333402 14 1 0 -0.343320 2.147675 1.333402 15 1 0 -1.487720 0.000004 1.617569 16 1 0 1.261389 -1.298969 -1.114622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4400268 3.5451329 2.2716254 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8933175203 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Cope boatTS Opt+Freq B3LYP631Gd logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974697 0.000000 0.000000 0.223532 Ang= 25.83 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543080242 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000132882 -0.000079127 0.000522286 2 6 -0.000322851 -0.000025885 -0.000441513 3 6 0.000176993 0.000103776 0.000495506 4 6 0.000176993 0.000103776 -0.000495506 5 6 -0.000322851 -0.000025885 0.000441513 6 6 0.000132882 -0.000079127 -0.000522286 7 1 -0.000032005 0.000009122 0.000040266 8 1 0.000024346 -0.000017426 -0.000091278 9 1 -0.000032005 0.000009122 -0.000040266 10 1 0.000024470 0.000015864 -0.000091355 11 1 0.000008986 -0.000000488 -0.000107212 12 1 0.000024470 0.000015864 0.000091355 13 1 -0.000012821 -0.000005836 -0.000001656 14 1 -0.000012821 -0.000005836 0.000001656 15 1 0.000008986 -0.000000488 0.000107212 16 1 0.000024346 -0.000017426 0.000091278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522286 RMS 0.000195479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268357 RMS 0.000056534 Search for a saddle point. Step number 14 out of a maximum of 98 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 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02824 0.00248 0.00748 0.00812 0.01300 Eigenvalues --- 0.01552 0.02537 0.03160 0.03330 0.03834 Eigenvalues --- 0.03969 0.04138 0.04418 0.05311 0.05416 Eigenvalues --- 0.05460 0.05565 0.05660 0.05939 0.06139 Eigenvalues --- 0.06772 0.07244 0.07911 0.11007 0.11045 Eigenvalues --- 0.12542 0.13659 0.22662 0.37481 0.37753 Eigenvalues --- 0.38209 0.38332 0.38455 0.38598 0.38816 Eigenvalues --- 0.38884 0.38887 0.38993 0.40950 0.46155 Eigenvalues --- 0.46440 0.55800 Eigenvectors required to have negative eigenvalues: R7 R2 D6 D42 D39 1 0.59400 -0.57752 0.13361 -0.13361 -0.11976 D5 D33 D18 A1 A25 1 0.11976 -0.11131 0.11131 0.11004 0.11004 RFO step: Lambda0=1.433786152D-07 Lambda=-2.58138166D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00374764 RMS(Int)= 0.00001480 Iteration 2 RMS(Cart)= 0.00001197 RMS(Int)= 0.00001008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001008 ClnCor: largest displacement from symmetrization is 5.67D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63201 -0.00008 0.00000 0.00051 0.00051 2.63252 R2 4.19447 -0.00027 0.00000 -0.02339 -0.02339 4.17108 R3 2.05367 -0.00002 0.00000 0.00012 0.00012 2.05379 R4 2.05390 -0.00001 0.00000 0.00015 0.00015 2.05405 R5 2.63184 -0.00012 0.00000 0.00124 0.00124 2.63307 R6 2.06182 -0.00001 0.00000 0.00003 0.00003 2.06184 R7 4.19539 -0.00019 0.00000 -0.02798 -0.02798 4.16741 R8 2.05364 -0.00002 0.00000 0.00015 0.00015 2.05380 R9 2.05389 -0.00001 0.00000 0.00016 0.00016 2.05405 R10 2.63184 -0.00012 0.00000 0.00124 0.00124 2.63307 R11 2.05389 -0.00001 0.00000 0.00016 0.00016 2.05405 R12 2.05364 -0.00002 0.00000 0.00015 0.00015 2.05380 R13 2.63201 -0.00008 0.00000 0.00051 0.00051 2.63252 R14 2.06182 -0.00001 0.00000 0.00003 0.00003 2.06184 R15 2.05367 -0.00002 0.00000 0.00012 0.00012 2.05379 R16 2.05390 -0.00001 0.00000 0.00015 0.00015 2.05405 A1 1.80219 0.00003 0.00000 0.00387 0.00387 1.80606 A2 2.07738 -0.00002 0.00000 -0.00139 -0.00141 2.07597 A3 2.09119 0.00000 0.00000 -0.00121 -0.00122 2.08997 A4 1.57522 0.00004 0.00000 0.00379 0.00379 1.57901 A5 1.77800 0.00000 0.00000 0.00092 0.00092 1.77892 A6 1.99914 -0.00001 0.00000 -0.00176 -0.00177 1.99737 A7 2.13568 0.00004 0.00000 -0.00213 -0.00216 2.13352 A8 2.04566 -0.00003 0.00000 -0.00090 -0.00093 2.04473 A9 2.04567 -0.00004 0.00000 -0.00086 -0.00088 2.04479 A10 1.80202 0.00002 0.00000 0.00470 0.00470 1.80672 A11 2.07762 -0.00002 0.00000 -0.00196 -0.00199 2.07563 A12 2.09133 -0.00001 0.00000 -0.00158 -0.00160 2.08973 A13 1.57500 0.00004 0.00000 0.00452 0.00453 1.57953 A14 1.77709 0.00003 0.00000 0.00201 0.00201 1.77910 A15 1.99942 -0.00002 0.00000 -0.00215 -0.00217 1.99724 A16 1.80202 0.00002 0.00000 0.00470 0.00470 1.80672 A17 1.77709 0.00003 0.00000 0.00201 0.00201 1.77910 A18 1.57500 0.00004 0.00000 0.00452 0.00453 1.57953 A19 2.09133 -0.00001 0.00000 -0.00158 -0.00160 2.08973 A20 2.07762 -0.00002 0.00000 -0.00196 -0.00199 2.07563 A21 1.99942 -0.00002 0.00000 -0.00215 -0.00217 1.99724 A22 2.13568 0.00004 0.00000 -0.00213 -0.00216 2.13352 A23 2.04567 -0.00004 0.00000 -0.00086 -0.00088 2.04479 A24 2.04566 -0.00003 0.00000 -0.00090 -0.00093 2.04473 A25 1.80219 0.00003 0.00000 0.00387 0.00387 1.80606 A26 1.57522 0.00004 0.00000 0.00379 0.00379 1.57901 A27 1.77800 0.00000 0.00000 0.00092 0.00092 1.77892 A28 2.07738 -0.00002 0.00000 -0.00139 -0.00141 2.07597 A29 2.09119 0.00000 0.00000 -0.00121 -0.00122 2.08997 A30 1.99914 -0.00001 0.00000 -0.00176 -0.00177 1.99737 D1 1.12844 -0.00007 0.00000 -0.00810 -0.00810 1.12034 D2 -1.64917 0.00004 0.00000 0.00420 0.00420 -1.64497 D3 -0.57871 -0.00012 0.00000 -0.01445 -0.01444 -0.59315 D4 2.92687 -0.00001 0.00000 -0.00214 -0.00214 2.92472 D5 3.08755 -0.00005 0.00000 -0.00478 -0.00478 3.08277 D6 0.30994 0.00005 0.00000 0.00753 0.00752 0.31746 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09385 0.00000 0.00000 -0.00014 -0.00015 -2.09399 D9 2.17916 0.00001 0.00000 0.00068 0.00068 2.17984 D10 2.09385 0.00000 0.00000 0.00014 0.00015 2.09399 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01017 0.00000 0.00000 0.00082 0.00082 -2.00935 D13 -2.17916 -0.00001 0.00000 -0.00068 -0.00068 -2.17984 D14 2.01017 0.00000 0.00000 -0.00082 -0.00082 2.00935 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.12836 0.00007 0.00000 0.00769 0.00769 -1.12067 D17 0.57851 0.00012 0.00000 0.01522 0.01521 0.59372 D18 -3.08628 0.00003 0.00000 0.00258 0.00258 -3.08369 D19 1.64925 -0.00004 0.00000 -0.00463 -0.00462 1.64463 D20 -2.92707 0.00001 0.00000 0.00291 0.00290 -2.92417 D21 -0.30867 -0.00008 0.00000 -0.00973 -0.00973 -0.31840 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17886 -0.00001 0.00000 -0.00108 -0.00108 -2.17994 D24 2.09401 -0.00001 0.00000 -0.00013 -0.00013 2.09388 D25 -2.09401 0.00001 0.00000 0.00013 0.00013 -2.09388 D26 2.01031 -0.00001 0.00000 -0.00095 -0.00096 2.00936 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17886 0.00001 0.00000 0.00108 0.00108 2.17994 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01031 0.00001 0.00000 0.00095 0.00096 -2.00936 D31 1.12836 -0.00007 0.00000 -0.00769 -0.00769 1.12067 D32 -1.64925 0.00004 0.00000 0.00463 0.00462 -1.64463 D33 3.08628 -0.00003 0.00000 -0.00258 -0.00258 3.08369 D34 0.30867 0.00008 0.00000 0.00973 0.00973 0.31840 D35 -0.57851 -0.00012 0.00000 -0.01522 -0.01521 -0.59372 D36 2.92707 -0.00001 0.00000 -0.00291 -0.00290 2.92417 D37 -1.12844 0.00007 0.00000 0.00810 0.00810 -1.12034 D38 0.57871 0.00012 0.00000 0.01445 0.01444 0.59315 D39 -3.08755 0.00005 0.00000 0.00478 0.00478 -3.08277 D40 1.64917 -0.00004 0.00000 -0.00420 -0.00420 1.64497 D41 -2.92687 0.00001 0.00000 0.00214 0.00214 -2.92472 D42 -0.30994 -0.00005 0.00000 -0.00753 -0.00752 -0.31746 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.013991 0.001800 NO RMS Displacement 0.003749 0.001200 NO Predicted change in Energy=-1.287610D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176699 1.219913 -1.103620 2 6 0 0.412409 0.000016 -1.428339 3 6 0 -0.176613 -1.219998 -1.102650 4 6 0 -0.176613 -1.219998 1.102650 5 6 0 0.412409 0.000016 1.428339 6 6 0 -0.176699 1.219913 1.103620 7 1 0 0.344267 -2.147159 1.327434 8 1 0 -1.260477 -1.299584 -1.112137 9 1 0 0.344267 -2.147159 -1.327434 10 1 0 -1.260563 1.299513 -1.112545 11 1 0 1.487513 0.000075 1.614371 12 1 0 -1.260563 1.299513 1.112545 13 1 0 0.344206 2.147112 1.328206 14 1 0 0.344206 2.147112 -1.328206 15 1 0 1.487513 0.000075 -1.614371 16 1 0 -1.260477 -1.299584 1.112137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393069 0.000000 3 C 2.439912 1.393361 0.000000 4 C 3.289498 2.870764 2.205300 0.000000 5 C 2.871587 2.856678 2.870764 1.393361 0.000000 6 C 2.207239 2.871587 3.289498 2.439912 1.393069 7 H 4.185523 3.494179 2.652593 1.086955 2.150625 8 H 2.742720 2.141843 1.086824 2.467059 3.307798 9 H 3.414480 2.150625 1.086955 2.652593 3.494179 10 H 1.086820 2.141788 2.742806 3.525617 3.308114 11 H 3.412489 3.227063 3.411759 2.125971 1.091080 12 H 2.468295 3.308114 3.525617 2.742806 2.141788 13 H 2.654207 3.494741 4.185421 3.414610 2.150511 14 H 1.086958 2.150511 3.414610 4.185421 3.494741 15 H 2.125670 1.091080 2.125971 3.411759 3.227063 16 H 3.525907 3.307798 2.467059 1.086824 2.141843 6 7 8 9 10 6 C 0.000000 7 H 3.414480 0.000000 8 H 3.525907 3.040575 0.000000 9 H 4.185523 2.654868 1.827550 0.000000 10 H 2.468295 4.517579 2.599097 3.808045 0.000000 11 H 2.125670 2.449481 4.083431 3.817308 4.083691 12 H 1.086820 3.808045 3.421186 4.517579 2.225089 13 H 1.086958 4.294271 4.517743 5.049078 3.041541 14 H 2.654207 5.049078 3.808071 4.294271 1.827626 15 H 3.412489 3.817308 3.081039 2.449481 3.080956 16 H 2.742720 1.827550 2.224275 3.040575 3.421186 11 12 13 14 15 11 H 0.000000 12 H 3.080956 0.000000 13 H 2.449247 1.827626 0.000000 14 H 3.817811 3.041541 2.656413 0.000000 15 H 3.228742 4.083691 3.817811 2.449247 0.000000 16 H 3.081039 2.599097 3.808071 4.517743 4.083431 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177070 1.219939 1.103620 2 6 0 -0.411995 0.000022 1.428339 3 6 0 0.177070 -1.219972 1.102650 4 6 0 0.177070 -1.219972 -1.102650 5 6 0 -0.411995 0.000022 -1.428339 6 6 0 0.177070 1.219939 -1.103620 7 1 0 -0.343777 -2.147151 -1.327434 8 1 0 1.260937 -1.299520 1.112137 9 1 0 -0.343777 -2.147151 1.327434 10 1 0 1.260932 1.299577 1.112545 11 1 0 -1.487098 0.000042 -1.614371 12 1 0 1.260932 1.299577 -1.112545 13 1 0 -0.343867 2.147120 -1.328206 14 1 0 -0.343867 2.147120 1.328206 15 1 0 -1.487098 0.000042 1.614371 16 1 0 1.260937 -1.299520 -1.112137 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4429742 3.5680395 2.2810526 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1670280286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Cope boatTS Opt+Freq B3LYP631Gd logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000015 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.543092989 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000031745 -0.000007884 -0.000084533 2 6 -0.000059704 0.000051473 0.000003674 3 6 0.000018713 -0.000022865 0.000132778 4 6 0.000018713 -0.000022865 -0.000132778 5 6 -0.000059704 0.000051473 -0.000003674 6 6 0.000031745 -0.000007884 0.000084533 7 1 -0.000000333 -0.000009054 0.000031530 8 1 -0.000005416 -0.000017917 -0.000071383 9 1 -0.000000333 -0.000009054 -0.000031530 10 1 -0.000004056 0.000011391 -0.000025038 11 1 0.000017892 -0.000008103 0.000028387 12 1 -0.000004056 0.000011391 0.000025038 13 1 0.000001157 0.000002959 0.000022908 14 1 0.000001157 0.000002959 -0.000022908 15 1 0.000017892 -0.000008103 -0.000028387 16 1 -0.000005416 -0.000017917 0.000071383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132778 RMS 0.000041817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128511 RMS 0.000024411 Search for a saddle point. Step number 15 out of a maximum of 98 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 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03445 0.00248 0.00748 0.00810 0.01300 Eigenvalues --- 0.01581 0.02537 0.03170 0.03330 0.03751 Eigenvalues --- 0.03970 0.04138 0.04418 0.05308 0.05416 Eigenvalues --- 0.05481 0.05565 0.05660 0.05810 0.06126 Eigenvalues --- 0.06715 0.07246 0.07877 0.11008 0.11046 Eigenvalues --- 0.12553 0.13660 0.22399 0.37416 0.37753 Eigenvalues --- 0.38209 0.38332 0.38428 0.38598 0.38816 Eigenvalues --- 0.38884 0.38887 0.38989 0.40971 0.46157 Eigenvalues --- 0.46440 0.55568 Eigenvectors required to have negative eigenvalues: R7 R2 D6 D42 D5 1 0.61240 -0.54979 0.13330 -0.13330 0.12561 D39 D33 D18 D3 D38 1 -0.12561 -0.10581 0.10581 -0.10580 0.10580 RFO step: Lambda0=2.914951636D-07 Lambda=-5.54084870D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058331 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 5.58D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63252 -0.00001 0.00000 0.00024 0.00024 2.63276 R2 4.17108 0.00013 0.00000 -0.00049 -0.00049 4.17059 R3 2.05379 0.00001 0.00000 0.00003 0.00003 2.05382 R4 2.05405 0.00001 0.00000 0.00002 0.00002 2.05408 R5 2.63307 0.00004 0.00000 -0.00018 -0.00018 2.63289 R6 2.06184 0.00002 0.00000 0.00006 0.00006 2.06190 R7 4.16741 0.00000 0.00000 0.00243 0.00243 4.16985 R8 2.05380 0.00001 0.00000 0.00002 0.00002 2.05382 R9 2.05405 0.00001 0.00000 0.00003 0.00003 2.05408 R10 2.63307 0.00004 0.00000 -0.00018 -0.00018 2.63289 R11 2.05405 0.00001 0.00000 0.00003 0.00003 2.05408 R12 2.05380 0.00001 0.00000 0.00002 0.00002 2.05382 R13 2.63252 -0.00001 0.00000 0.00024 0.00024 2.63276 R14 2.06184 0.00002 0.00000 0.00006 0.00006 2.06190 R15 2.05379 0.00001 0.00000 0.00003 0.00003 2.05382 R16 2.05405 0.00001 0.00000 0.00002 0.00002 2.05408 A1 1.80606 -0.00003 0.00000 0.00023 0.00023 1.80629 A2 2.07597 0.00000 0.00000 -0.00016 -0.00016 2.07581 A3 2.08997 -0.00001 0.00000 -0.00035 -0.00035 2.08962 A4 1.57901 0.00002 0.00000 0.00049 0.00049 1.57950 A5 1.77892 0.00003 0.00000 0.00078 0.00078 1.77969 A6 1.99737 -0.00001 0.00000 -0.00026 -0.00026 1.99712 A7 2.13352 0.00006 0.00000 0.00043 0.00043 2.13396 A8 2.04473 -0.00002 0.00000 -0.00010 -0.00010 2.04462 A9 2.04479 -0.00004 0.00000 -0.00024 -0.00024 2.04455 A10 1.80672 0.00000 0.00000 -0.00030 -0.00030 1.80642 A11 2.07563 -0.00001 0.00000 0.00024 0.00024 2.07587 A12 2.08973 -0.00001 0.00000 -0.00019 -0.00019 2.08954 A13 1.57953 0.00004 0.00000 0.00027 0.00027 1.57980 A14 1.77910 0.00002 0.00000 0.00025 0.00025 1.77935 A15 1.99724 -0.00001 0.00000 -0.00015 -0.00015 1.99709 A16 1.80672 0.00000 0.00000 -0.00030 -0.00030 1.80642 A17 1.77910 0.00002 0.00000 0.00025 0.00025 1.77935 A18 1.57953 0.00004 0.00000 0.00027 0.00027 1.57980 A19 2.08973 -0.00001 0.00000 -0.00019 -0.00019 2.08954 A20 2.07563 -0.00001 0.00000 0.00024 0.00024 2.07587 A21 1.99724 -0.00001 0.00000 -0.00015 -0.00015 1.99709 A22 2.13352 0.00006 0.00000 0.00043 0.00043 2.13396 A23 2.04479 -0.00004 0.00000 -0.00024 -0.00024 2.04455 A24 2.04473 -0.00002 0.00000 -0.00010 -0.00010 2.04462 A25 1.80606 -0.00003 0.00000 0.00023 0.00023 1.80629 A26 1.57901 0.00002 0.00000 0.00049 0.00049 1.57950 A27 1.77892 0.00003 0.00000 0.00078 0.00078 1.77969 A28 2.07597 0.00000 0.00000 -0.00016 -0.00016 2.07581 A29 2.08997 -0.00001 0.00000 -0.00035 -0.00035 2.08962 A30 1.99737 -0.00001 0.00000 -0.00026 -0.00026 1.99712 D1 1.12034 -0.00001 0.00000 -0.00004 -0.00004 1.12030 D2 -1.64497 -0.00001 0.00000 -0.00025 -0.00025 -1.64522 D3 -0.59315 -0.00001 0.00000 -0.00071 -0.00071 -0.59387 D4 2.92472 -0.00002 0.00000 -0.00092 -0.00092 2.92380 D5 3.08277 0.00001 0.00000 0.00093 0.00093 3.08369 D6 0.31746 0.00001 0.00000 0.00072 0.00072 0.31818 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09399 0.00000 0.00000 -0.00001 -0.00001 -2.09400 D9 2.17984 0.00000 0.00000 0.00005 0.00005 2.17990 D10 2.09399 0.00000 0.00000 0.00001 0.00001 2.09400 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.00935 0.00000 0.00000 0.00006 0.00006 -2.00929 D13 -2.17984 0.00000 0.00000 -0.00005 -0.00005 -2.17990 D14 2.00935 0.00000 0.00000 -0.00006 -0.00006 2.00929 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.12067 0.00000 0.00000 0.00031 0.00031 -1.12036 D17 0.59372 0.00004 0.00000 0.00053 0.00053 0.59425 D18 -3.08369 -0.00002 0.00000 0.00030 0.00030 -3.08339 D19 1.64463 0.00000 0.00000 0.00054 0.00054 1.64517 D20 -2.92417 0.00005 0.00000 0.00077 0.00077 -2.92340 D21 -0.31840 -0.00001 0.00000 0.00054 0.00054 -0.31786 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17994 0.00001 0.00000 0.00022 0.00022 -2.17972 D24 2.09388 0.00000 0.00000 0.00029 0.00029 2.09417 D25 -2.09388 0.00000 0.00000 -0.00029 -0.00029 -2.09417 D26 2.00936 0.00000 0.00000 -0.00006 -0.00006 2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17994 -0.00001 0.00000 -0.00022 -0.00022 2.17972 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00936 0.00000 0.00000 0.00006 0.00006 -2.00930 D31 1.12067 0.00000 0.00000 -0.00031 -0.00031 1.12036 D32 -1.64463 0.00000 0.00000 -0.00054 -0.00054 -1.64517 D33 3.08369 0.00002 0.00000 -0.00030 -0.00030 3.08339 D34 0.31840 0.00001 0.00000 -0.00054 -0.00054 0.31786 D35 -0.59372 -0.00004 0.00000 -0.00053 -0.00053 -0.59425 D36 2.92417 -0.00005 0.00000 -0.00077 -0.00077 2.92340 D37 -1.12034 0.00001 0.00000 0.00004 0.00004 -1.12030 D38 0.59315 0.00001 0.00000 0.00071 0.00071 0.59387 D39 -3.08277 -0.00001 0.00000 -0.00093 -0.00093 -3.08369 D40 1.64497 0.00001 0.00000 0.00025 0.00025 1.64522 D41 -2.92472 0.00002 0.00000 0.00092 0.00092 -2.92380 D42 -0.31746 -0.00001 0.00000 -0.00072 -0.00072 -0.31818 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001777 0.001800 YES RMS Displacement 0.000583 0.001200 YES Predicted change in Energy=-1.312926D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2072 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.0868 -DE/DX = 0.0 ! ! R4 R(1,14) 1.087 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3934 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2053 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0868 -DE/DX = 0.0 ! ! R9 R(3,9) 1.087 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3934 -DE/DX = 0.0 ! ! R11 R(4,7) 1.087 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3931 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,13) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4794 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.9442 -DE/DX = 0.0 ! ! A3 A(2,1,14) 119.7463 -DE/DX = 0.0 ! ! A4 A(6,1,10) 90.4705 -DE/DX = 0.0 ! ! A5 A(6,1,14) 101.9243 -DE/DX = 0.0 ! ! A6 A(10,1,14) 114.441 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2418 -DE/DX = 0.0001 ! ! A8 A(1,2,15) 117.1544 -DE/DX = 0.0 ! ! A9 A(3,2,15) 117.158 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.5176 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.9247 -DE/DX = 0.0 ! ! A12 A(2,3,9) 119.7326 -DE/DX = 0.0 ! ! A13 A(4,3,8) 90.5002 -DE/DX = 0.0 ! ! A14 A(4,3,9) 101.935 -DE/DX = 0.0 ! ! A15 A(8,3,9) 114.4336 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.5176 -DE/DX = 0.0 ! ! A17 A(3,4,7) 101.935 -DE/DX = 0.0 ! ! A18 A(3,4,16) 90.5002 -DE/DX = 0.0 ! ! A19 A(5,4,7) 119.7326 -DE/DX = 0.0 ! ! A20 A(5,4,16) 118.9247 -DE/DX = 0.0 ! ! A21 A(7,4,16) 114.4336 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2418 -DE/DX = 0.0001 ! ! A23 A(4,5,11) 117.158 -DE/DX = 0.0 ! ! A24 A(6,5,11) 117.1544 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4794 -DE/DX = 0.0 ! ! A26 A(1,6,12) 90.4705 -DE/DX = 0.0 ! ! A27 A(1,6,13) 101.9243 -DE/DX = 0.0 ! ! A28 A(5,6,12) 118.9442 -DE/DX = 0.0 ! ! A29 A(5,6,13) 119.7463 -DE/DX = 0.0 ! ! A30 A(12,6,13) 114.441 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1908 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -94.2497 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -33.9851 -DE/DX = 0.0 ! ! D4 D(10,1,2,15) 167.5744 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) 176.6297 -DE/DX = 0.0 ! ! D6 D(14,1,2,15) 18.1892 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -119.9769 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) 124.8959 -DE/DX = 0.0 ! ! D10 D(10,1,6,5) 119.9769 -DE/DX = 0.0 ! ! D11 D(10,1,6,12) 0.0 -DE/DX = 0.0 ! ! D12 D(10,1,6,13) -115.1272 -DE/DX = 0.0 ! ! D13 D(14,1,6,5) -124.8959 -DE/DX = 0.0 ! ! D14 D(14,1,6,12) 115.1272 -DE/DX = 0.0 ! ! D15 D(14,1,6,13) 0.0 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.2097 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 34.0177 -DE/DX = 0.0 ! ! D18 D(1,2,3,9) -176.6825 -DE/DX = 0.0 ! ! D19 D(15,2,3,4) 94.2301 -DE/DX = 0.0 ! ! D20 D(15,2,3,8) -167.5425 -DE/DX = 0.0 ! ! D21 D(15,2,3,9) -18.2427 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,7) -124.9015 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 119.9708 -DE/DX = 0.0 ! ! D25 D(8,3,4,5) -119.9708 -DE/DX = 0.0 ! ! D26 D(8,3,4,7) 115.1278 -DE/DX = 0.0 ! ! D27 D(8,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(9,3,4,5) 124.9015 -DE/DX = 0.0 ! ! D29 D(9,3,4,7) 0.0 -DE/DX = 0.0 ! ! D30 D(9,3,4,16) -115.1278 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.2097 -DE/DX = 0.0 ! ! D32 D(3,4,5,11) -94.2301 -DE/DX = 0.0 ! ! D33 D(7,4,5,6) 176.6825 -DE/DX = 0.0 ! ! D34 D(7,4,5,11) 18.2427 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -34.0177 -DE/DX = 0.0 ! ! D36 D(16,4,5,11) 167.5425 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1908 -DE/DX = 0.0 ! ! D38 D(4,5,6,12) 33.9851 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) -176.6297 -DE/DX = 0.0 ! ! D40 D(11,5,6,1) 94.2497 -DE/DX = 0.0 ! ! D41 D(11,5,6,12) -167.5744 -DE/DX = 0.0 ! ! D42 D(11,5,6,13) -18.1892 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176699 1.219913 -1.103620 2 6 0 0.412409 0.000016 -1.428339 3 6 0 -0.176613 -1.219998 -1.102650 4 6 0 -0.176613 -1.219998 1.102650 5 6 0 0.412409 0.000016 1.428339 6 6 0 -0.176699 1.219913 1.103620 7 1 0 0.344267 -2.147159 1.327434 8 1 0 -1.260477 -1.299584 -1.112137 9 1 0 0.344267 -2.147159 -1.327434 10 1 0 -1.260563 1.299513 -1.112545 11 1 0 1.487513 0.000075 1.614371 12 1 0 -1.260563 1.299513 1.112545 13 1 0 0.344206 2.147112 1.328206 14 1 0 0.344206 2.147112 -1.328206 15 1 0 1.487513 0.000075 -1.614371 16 1 0 -1.260477 -1.299584 1.112137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393069 0.000000 3 C 2.439912 1.393361 0.000000 4 C 3.289498 2.870764 2.205300 0.000000 5 C 2.871587 2.856678 2.870764 1.393361 0.000000 6 C 2.207239 2.871587 3.289498 2.439912 1.393069 7 H 4.185523 3.494179 2.652593 1.086955 2.150625 8 H 2.742720 2.141843 1.086824 2.467059 3.307798 9 H 3.414480 2.150625 1.086955 2.652593 3.494179 10 H 1.086820 2.141788 2.742806 3.525617 3.308114 11 H 3.412489 3.227063 3.411759 2.125971 1.091080 12 H 2.468295 3.308114 3.525617 2.742806 2.141788 13 H 2.654207 3.494741 4.185421 3.414610 2.150511 14 H 1.086958 2.150511 3.414610 4.185421 3.494741 15 H 2.125670 1.091080 2.125971 3.411759 3.227063 16 H 3.525907 3.307798 2.467059 1.086824 2.141843 6 7 8 9 10 6 C 0.000000 7 H 3.414480 0.000000 8 H 3.525907 3.040575 0.000000 9 H 4.185523 2.654868 1.827550 0.000000 10 H 2.468295 4.517579 2.599097 3.808045 0.000000 11 H 2.125670 2.449481 4.083431 3.817308 4.083691 12 H 1.086820 3.808045 3.421186 4.517579 2.225089 13 H 1.086958 4.294271 4.517743 5.049078 3.041541 14 H 2.654207 5.049078 3.808071 4.294271 1.827626 15 H 3.412489 3.817308 3.081039 2.449481 3.080956 16 H 2.742720 1.827550 2.224275 3.040575 3.421186 11 12 13 14 15 11 H 0.000000 12 H 3.080956 0.000000 13 H 2.449247 1.827626 0.000000 14 H 3.817811 3.041541 2.656413 0.000000 15 H 3.228742 4.083691 3.817811 2.449247 0.000000 16 H 3.081039 2.599097 3.808071 4.517743 4.083431 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177070 1.219939 1.103620 2 6 0 -0.411995 0.000022 1.428339 3 6 0 0.177070 -1.219972 1.102650 4 6 0 0.177070 -1.219972 -1.102650 5 6 0 -0.411995 0.000022 -1.428339 6 6 0 0.177070 1.219939 -1.103620 7 1 0 -0.343777 -2.147151 -1.327434 8 1 0 1.260937 -1.299520 1.112137 9 1 0 -0.343777 -2.147151 1.327434 10 1 0 1.260932 1.299577 1.112545 11 1 0 -1.487098 0.000042 -1.614371 12 1 0 1.260932 1.299577 -1.112545 13 1 0 -0.343867 2.147120 -1.328206 14 1 0 -0.343867 2.147120 1.328206 15 1 0 -1.487098 0.000042 1.614371 16 1 0 1.260937 -1.299520 -1.112137 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4429742 3.5680395 2.2810526 ********************************************************************** 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') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (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 -- -10.18444 -10.18444 -10.18438 -10.18438 -10.17263 Alpha occ. eigenvalues -- -10.17261 -0.79553 -0.75758 -0.68440 -0.63883 Alpha occ. eigenvalues -- -0.56265 -0.52546 -0.47620 -0.44915 -0.43522 Alpha occ. eigenvalues -- -0.39882 -0.37909 -0.36757 -0.35433 -0.34043 Alpha occ. eigenvalues -- -0.33400 -0.22863 -0.21275 Alpha virt. eigenvalues -- 0.00178 0.00848 0.09661 0.11574 0.12928 Alpha virt. eigenvalues -- 0.13500 0.14038 0.17728 0.18736 0.19106 Alpha virt. eigenvalues -- 0.19585 0.23227 0.23478 0.26873 0.32844 Alpha virt. eigenvalues -- 0.36271 0.40851 0.48507 0.49968 0.54633 Alpha virt. eigenvalues -- 0.55119 0.55847 0.58259 0.60944 0.62006 Alpha virt. eigenvalues -- 0.64527 0.64795 0.67150 0.70494 0.72821 Alpha virt. eigenvalues -- 0.78206 0.79565 0.83981 0.85405 0.87110 Alpha virt. eigenvalues -- 0.87696 0.88173 0.89981 0.91147 0.92632 Alpha virt. eigenvalues -- 0.94186 0.95482 0.98050 1.01399 1.09328 Alpha virt. eigenvalues -- 1.13659 1.21507 1.21896 1.27771 1.42531 Alpha virt. eigenvalues -- 1.53001 1.53120 1.53274 1.60704 1.64535 Alpha virt. eigenvalues -- 1.73581 1.78177 1.81227 1.86664 1.89447 Alpha virt. eigenvalues -- 1.96351 2.01930 2.05451 2.05805 2.06434 Alpha virt. eigenvalues -- 2.07113 2.13723 2.17981 2.25922 2.25976 Alpha virt. eigenvalues -- 2.30151 2.31335 2.35469 2.50901 2.51914 Alpha virt. eigenvalues -- 2.56685 2.58132 2.76037 2.81163 2.85088 Alpha virt. eigenvalues -- 2.89333 4.11771 4.27093 4.29082 4.38732 Alpha virt. eigenvalues -- 4.42737 4.53561 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18444 -10.18444 -10.18438 -10.18438 -10.17263 1 1 C 1S 0.03225 0.03558 0.70134 0.70092 -0.01705 2 2S 0.00130 0.00163 0.03586 0.03456 -0.00124 3 2PX -0.00003 -0.00003 0.00003 0.00004 0.00003 4 2PY 0.00012 0.00006 -0.00006 -0.00001 0.00009 5 2PZ 0.00002 0.00004 -0.00017 -0.00013 -0.00013 6 3S 0.00050 -0.00022 -0.01572 -0.00929 0.00560 7 3PX 0.00006 0.00005 0.00021 0.00007 -0.00046 8 3PY -0.00074 -0.00028 0.00150 0.00067 -0.00218 9 3PZ -0.00003 -0.00004 0.00179 -0.00054 -0.00001 10 4XX -0.00035 -0.00034 -0.00607 -0.00649 0.00006 11 4YY -0.00029 -0.00029 -0.00602 -0.00641 -0.00004 12 4ZZ -0.00041 -0.00041 -0.00658 -0.00657 0.00008 13 4XY 0.00003 0.00003 -0.00002 0.00003 -0.00011 14 4XZ -0.00006 -0.00003 -0.00003 -0.00003 0.00010 15 4YZ 0.00002 -0.00002 -0.00007 -0.00001 0.00011 16 2 C 1S 0.01743 0.01721 0.01600 0.01566 0.70180 17 2S 0.00056 0.00053 0.00051 0.00049 0.03571 18 2PX -0.00010 -0.00015 -0.00009 -0.00013 0.00001 19 2PY 0.00010 0.00022 -0.00011 -0.00024 0.00000 20 2PZ 0.00000 0.00008 0.00000 0.00007 -0.00053 21 3S 0.00396 0.00289 0.00361 0.00260 -0.01581 22 3PX 0.00080 0.00062 0.00073 0.00056 -0.00174 23 3PY -0.00209 -0.00130 0.00229 0.00144 0.00000 24 3PZ -0.00081 -0.00028 -0.00074 -0.00025 0.00262 25 4XX -0.00025 -0.00035 -0.00023 -0.00031 -0.00620 26 4YY -0.00043 -0.00046 -0.00039 -0.00042 -0.00611 27 4ZZ -0.00024 -0.00028 -0.00022 -0.00026 -0.00643 28 4XY 0.00009 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0.31115 110 2S -0.12440 -0.00282 0.06090 -0.04819 -0.01862 101 102 103 104 105 V V V V V Eigenvalues -- 2.76037 2.81163 2.85088 2.89333 4.11771 1 1 C 1S 0.02877 0.03019 0.02033 0.02089 -0.15709 2 2S -0.06535 -0.16887 -0.11738 -0.15391 1.04707 3 2PX 0.12539 0.09480 0.12651 0.14667 -0.03926 4 2PY 0.27607 0.28646 0.19154 0.18773 -0.08074 5 2PZ -0.08370 -0.03775 -0.07673 -0.05922 0.03492 6 3S -0.90538 -1.02672 -0.44163 -0.61679 0.38018 7 3PX 0.31363 0.67728 0.04195 -0.15716 0.01764 8 3PY 0.43796 0.46022 0.24507 0.46065 0.08477 9 3PZ -0.13757 -0.31894 -0.06314 -0.11831 0.00487 10 4XX 0.26334 0.31118 -0.14912 -0.17347 -0.60074 11 4YY -0.46309 -0.47793 0.10232 0.12621 -0.56327 12 4ZZ 0.16829 0.19107 0.06206 0.07957 -0.61482 13 4XY -0.22882 -0.19251 -0.42021 -0.41256 0.05645 14 4XZ 0.05848 0.01016 0.11888 0.12748 -0.02016 15 4YZ 0.16867 0.11831 0.21553 0.20945 -0.03406 16 2 C 1S -0.00004 -0.00001 -0.04997 -0.05155 -0.24367 17 2S 0.00030 0.00045 0.19852 0.10537 1.65365 18 2PX 0.00042 0.00028 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-0.05645 59 4XZ 0.05854 -0.01024 -0.11903 0.12763 0.02024 60 4YZ -0.16886 0.11844 0.21563 -0.20961 -0.03415 61 5 C 1S -0.00004 0.00001 -0.04997 0.05155 -0.24367 62 2S 0.00030 -0.00045 0.19852 -0.10537 1.65365 63 2PX 0.00042 -0.00028 0.13460 -0.08240 0.01553 64 2PY 0.47735 -0.41325 0.00016 -0.00012 -0.00012 65 2PZ 0.00000 0.00002 0.07095 -0.06453 0.00009 66 3S 0.00188 -0.00070 0.97089 -1.27103 0.56764 67 3PX 0.00048 -0.00038 0.23161 -0.66270 -0.00880 68 3PY 1.03843 -1.45220 -0.00051 0.00057 0.00021 69 3PZ -0.00014 0.00045 0.08307 -0.16311 -0.00814 70 4XX -0.00001 0.00012 -0.54411 0.53268 -0.93666 71 4YY 0.00082 -0.00058 0.73006 -0.72681 -0.94629 72 4ZZ -0.00063 0.00043 -0.32767 0.30978 -0.96134 73 4XY 0.73489 -0.71854 -0.00033 0.00027 -0.00013 74 4XZ -0.00006 0.00024 -0.08420 0.07294 0.00607 75 4YZ 0.34770 -0.36730 -0.00055 0.00051 -0.00007 76 6 C 1S 0.02877 -0.03019 0.02033 -0.02089 -0.15709 77 2S -0.06535 0.16887 -0.11738 0.15391 1.04707 78 2PX 0.12539 -0.09480 0.12651 -0.14667 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2S 0.32419 95 9 H 1S 0.52981 96 2S 0.32586 97 10 H 1S 0.53020 98 2S 0.32424 99 11 H 1S 0.53413 100 2S 0.34881 101 12 H 1S 0.53020 102 2S 0.32424 103 13 H 1S 0.52981 104 2S 0.32590 105 14 H 1S 0.52981 106 2S 0.32590 107 15 H 1S 0.53413 108 2S 0.34881 109 16 H 1S 0.53020 110 2S 0.32419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092647 0.566871 -0.042801 -0.021227 -0.023294 0.107322 2 C 0.566871 4.723732 0.566238 -0.023374 -0.041582 -0.023294 3 C -0.042801 0.566238 5.092837 0.108062 -0.023374 -0.021227 4 C -0.021227 -0.023374 0.108062 5.092837 0.566238 -0.042801 5 C -0.023294 -0.041582 -0.023374 0.566238 4.723732 0.566871 6 C 0.107322 -0.023294 -0.021227 -0.042801 0.566871 5.092647 7 H 0.000207 0.000375 -0.007235 0.364843 -0.025872 0.005212 8 H -0.008943 -0.035398 0.370471 -0.013173 -0.001340 0.001186 9 H 0.005212 -0.025872 0.364843 -0.007235 0.000375 0.000207 10 H 0.370487 -0.035412 -0.008949 0.001183 -0.001343 -0.013096 11 H 0.000338 -0.001129 0.000340 -0.054239 0.377124 -0.054225 12 H -0.013096 -0.001343 0.001183 -0.008949 -0.035412 0.370487 13 H -0.007162 0.000373 0.000207 0.005212 -0.025867 0.364848 14 H 0.364848 -0.025867 0.005212 0.000207 0.000373 -0.007162 15 H -0.054225 0.377124 -0.054239 0.000340 -0.001129 0.000338 16 H 0.001186 -0.001340 -0.013173 0.370471 -0.035398 -0.008943 7 8 9 10 11 12 1 C 0.000207 -0.008943 0.005212 0.370487 0.000338 -0.013096 2 C 0.000375 -0.035398 -0.025872 -0.035412 -0.001129 -0.001343 3 C -0.007235 0.370471 0.364843 -0.008949 0.000340 0.001183 4 C 0.364843 -0.013173 -0.007235 0.001183 -0.054239 -0.008949 5 C -0.025872 -0.001340 0.000375 -0.001343 0.377124 -0.035412 6 C 0.005212 0.001186 0.000207 -0.013096 -0.054225 0.370487 7 H 0.567506 0.000866 -0.001480 -0.000008 -0.007024 -0.000053 8 H 0.000866 0.575637 -0.041510 0.005010 -0.000052 -0.000174 9 H -0.001480 -0.041510 0.567506 -0.000053 0.000054 -0.000008 10 H -0.000008 0.005010 -0.000053 0.575629 -0.000051 -0.003861 11 H -0.007024 -0.000052 0.000054 -0.000051 0.617598 0.005751 12 H -0.000053 -0.000174 -0.000008 -0.003861 0.005751 0.575629 13 H -0.000208 -0.000008 -0.000002 0.000860 -0.007034 -0.041539 14 H -0.000002 -0.000054 -0.000208 -0.041539 0.000054 0.000860 15 H 0.000054 0.005748 -0.007024 0.005751 -0.000315 -0.000051 16 H -0.041510 -0.003883 0.000866 -0.000174 0.005748 0.005010 13 14 15 16 1 C -0.007162 0.364848 -0.054225 0.001186 2 C 0.000373 -0.025867 0.377124 -0.001340 3 C 0.000207 0.005212 -0.054239 -0.013173 4 C 0.005212 0.000207 0.000340 0.370471 5 C -0.025867 0.000373 -0.001129 -0.035398 6 C 0.364848 -0.007162 0.000338 -0.008943 7 H -0.000208 -0.000002 0.000054 -0.041510 8 H -0.000008 -0.000054 0.005748 -0.003883 9 H -0.000002 -0.000208 -0.007024 0.000866 10 H 0.000860 -0.041539 0.005751 -0.000174 11 H -0.007034 0.000054 -0.000315 0.005748 12 H -0.041539 0.000860 -0.000051 0.005010 13 H 0.567497 -0.001472 0.000054 -0.000054 14 H -0.001472 0.567497 -0.007034 -0.000008 15 H 0.000054 -0.007034 0.617598 -0.000052 16 H -0.000054 -0.000008 -0.000052 0.575637 Mulliken charges: 1 1 C -0.338371 2 C -0.020103 3 C -0.338395 4 C -0.338395 5 C -0.020103 6 C -0.338371 7 H 0.144328 8 H 0.145615 9 H 0.144328 10 H 0.145567 11 H 0.117063 12 H 0.145567 13 H 0.144295 14 H 0.144295 15 H 0.117063 16 H 0.145615 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048509 2 C 0.096960 3 C -0.048451 4 C -0.048451 5 C 0.096960 6 C -0.048509 Electronic spatial extent (au): = 605.3928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0611 Y= -0.0008 Z= 0.0000 Tot= 0.0611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6101 YY= -35.5678 ZZ= -42.4927 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2801 YY= 2.3224 ZZ= -4.6025 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2115 YYY= 0.0030 ZZZ= 0.0000 XYY= -1.5486 XXY= 0.0006 XXZ= 0.0000 XZZ= -2.5304 YZZ= -0.0025 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8401 YYYY= -319.0176 ZZZZ= -436.0175 XXXY= 0.0016 XXXZ= 0.0000 YYYX= 0.0024 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2629 XXZZ= -79.0050 YYZZ= -119.4637 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0006 N-N= 2.251670280286D+02 E-N=-9.924820984501D+02 KE= 2.321704011700D+02 Symmetry A' KE= 1.160488567172D+02 Symmetry A" KE= 1.161215444528D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184444 15.886620 2 O -10.184444 15.881850 3 O -10.184381 15.886854 4 O -10.184380 15.881938 5 O -10.172631 15.884515 6 O -10.172609 15.879832 7 O -0.795531 1.415568 8 O -0.757578 1.582012 9 O -0.684398 1.372321 10 O -0.638834 1.509915 11 O -0.562652 1.198494 12 O -0.525459 1.284702 13 O -0.476195 0.945917 14 O -0.449151 1.064868 15 O -0.435220 1.088586 16 O -0.398817 1.238827 17 O -0.379086 1.225213 18 O -0.367571 1.018870 19 O -0.354329 1.272495 20 O -0.340432 1.016404 21 O -0.333996 1.187651 22 O -0.228628 1.099434 23 O -0.212755 1.262314 24 V 0.001778 1.254360 25 V 0.008479 1.581241 26 V 0.096608 0.883643 27 V 0.115742 0.899478 28 V 0.129277 0.992934 29 V 0.135000 1.480747 30 V 0.140379 1.037304 31 V 0.177275 0.939376 32 V 0.187359 1.130297 33 V 0.191063 1.204280 34 V 0.195849 1.106233 35 V 0.232266 1.178516 36 V 0.234782 1.110814 37 V 0.268734 1.096353 38 V 0.328444 1.173013 39 V 0.362712 1.505054 40 V 0.408509 1.461380 41 V 0.485072 1.500673 42 V 0.499676 1.754721 43 V 0.546326 1.850135 44 V 0.551188 1.864884 45 V 0.558466 1.719277 46 V 0.582593 1.841376 47 V 0.609443 1.853733 48 V 0.620060 1.941330 49 V 0.645265 2.262847 50 V 0.647949 1.912862 51 V 0.671498 2.295195 52 V 0.704936 2.465248 53 V 0.728207 2.423965 54 V 0.782056 2.329926 55 V 0.795650 2.523055 56 V 0.839808 2.653751 57 V 0.854050 2.856889 58 V 0.871100 2.935567 59 V 0.876963 2.576566 60 V 0.881726 2.824948 61 V 0.899810 2.289961 62 V 0.911465 2.597966 63 V 0.926318 2.644485 64 V 0.941855 2.624077 65 V 0.954815 2.632067 66 V 0.980497 2.634690 67 V 1.013989 2.522049 68 V 1.093275 2.665519 69 V 1.136593 2.419272 70 V 1.215069 2.264780 71 V 1.218956 2.274650 72 V 1.277705 2.352449 73 V 1.425314 2.604110 74 V 1.530013 2.674527 75 V 1.531200 2.656950 76 V 1.532736 2.527645 77 V 1.607042 2.694464 78 V 1.645355 2.815545 79 V 1.735810 2.954197 80 V 1.781766 2.985134 81 V 1.812270 2.968448 82 V 1.866640 3.037044 83 V 1.894470 3.063641 84 V 1.963506 3.237204 85 V 2.019299 3.335397 86 V 2.054511 3.425299 87 V 2.058051 3.317631 88 V 2.064338 3.261615 89 V 2.071128 3.428082 90 V 2.137235 3.356276 91 V 2.179809 3.483099 92 V 2.259216 3.514066 93 V 2.259763 3.672922 94 V 2.301511 3.616879 95 V 2.313349 3.808327 96 V 2.354692 3.735139 97 V 2.509009 3.796124 98 V 2.519137 4.109882 99 V 2.566850 4.155926 100 V 2.581318 3.905879 101 V 2.760371 4.623521 102 V 2.811630 4.656597 103 V 2.850883 4.535480 104 V 2.893331 4.576242 105 V 4.117715 10.116256 106 V 4.270932 10.173106 107 V 4.290820 10.478199 108 V 4.387317 10.660343 109 V 4.427368 10.028348 110 V 4.535611 10.439731 Total kinetic energy from orbitals= 2.321704011700D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RB3LYP|6-31G(d)|C6H10|NIK13|11-Mar- 2016|0||# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivi ty gfprint pop=full||nik13 Transition States Cope boatTS Opt+Freq B3LY P631Gd logMOs||0,1|C,-0.1766987375,1.2199134488,-1.1036195577|C,0.4124 091152,0.0000162714,-1.428339035|C,-0.1766128085,-1.2199984956,-1.1026 500225|C,-0.1766128085,-1.2199984956,1.1026500225|C,0.4124091152,0.000 0162714,1.428339035|C,-0.1766987375,1.2199134488,1.1036195577|H,0.3442 670392,-2.1471590626,1.327433799|H,-1.2604769879,-1.299583872,-1.11213 74445|H,0.3442670392,-2.1471590626,-1.327433799|H,-1.260563266,1.29951 30905,-1.1125445063|H,1.4875125469,0.0000749678,1.6143711237|H,-1.2605 63266,1.2995130905,1.1125445063|H,0.3442057814,2.147112151,1.328206428 7|H,0.3442057814,2.147112151,-1.3282064287|H,1.4875125469,0.0000749678 ,-1.6143711237|H,-1.2604769879,-1.299583872,1.1121374445||Version=EM64 W-G09RevD.01|State=1-A'|HF=-234.543093|RMSD=4.171e-009|RMSF=4.182e-005 |Dipole=-0.0240403,-0.000314,0.|Quadrupole=1.6952004,1.7266726,-3.4218 73,-0.0004279,0.,0.|PG=CS [X(C6H10)]||@ IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 3 minutes 11.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 11 13:02:36 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Cope boatTS Opt+Freq B3LYP631Gd logMOs.chk" -------------------------------------------------------------- nik13 Transition States Cope boatTS Opt+Freq B3LYP631Gd logMOs -------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1766987375,1.2199134488,-1.1036195577 C,0,0.4124091152,0.0000162714,-1.428339035 C,0,-0.1766128085,-1.2199984956,-1.1026500225 C,0,-0.1766128085,-1.2199984956,1.1026500225 C,0,0.4124091152,0.0000162714,1.428339035 C,0,-0.1766987375,1.2199134488,1.1036195577 H,0,0.3442670392,-2.1471590626,1.327433799 H,0,-1.2604769879,-1.299583872,-1.1121374445 H,0,0.3442670392,-2.1471590626,-1.327433799 H,0,-1.260563266,1.2995130905,-1.1125445063 H,0,1.4875125469,0.0000749678,1.6143711237 H,0,-1.260563266,1.2995130905,1.1125445063 H,0,0.3442057814,2.147112151,1.3282064287 H,0,0.3442057814,2.147112151,-1.3282064287 H,0,1.4875125469,0.0000749678,-1.6143711237 H,0,-1.2604769879,-1.299583872,1.1121374445 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2072 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0868 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.087 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3934 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2053 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0868 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.087 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3934 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.087 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0868 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3931 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4794 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 118.9442 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 119.7463 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 90.4705 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 101.9243 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 114.441 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2418 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 117.1544 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 117.158 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.5176 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.9247 calculate D2E/DX2 analytically ! ! A12 A(2,3,9) 119.7326 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 90.5002 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 101.935 calculate D2E/DX2 analytically ! ! A15 A(8,3,9) 114.4336 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.5176 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 101.935 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 90.5002 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 119.7326 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 118.9247 calculate D2E/DX2 analytically ! ! A21 A(7,4,16) 114.4336 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2418 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 117.158 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 117.1544 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4794 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 90.4705 calculate D2E/DX2 analytically ! ! A27 A(1,6,13) 101.9243 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 118.9442 calculate D2E/DX2 analytically ! ! A29 A(5,6,13) 119.7463 calculate D2E/DX2 analytically ! ! A30 A(12,6,13) 114.441 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1908 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) -94.2497 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -33.9851 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,15) 167.5744 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) 176.6297 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,15) 18.1892 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -119.9769 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) 124.8959 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,5) 119.9769 calculate D2E/DX2 analytically ! ! D11 D(10,1,6,12) 0.0 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,13) -115.1272 calculate D2E/DX2 analytically ! ! D13 D(14,1,6,5) -124.8959 calculate D2E/DX2 analytically ! ! D14 D(14,1,6,12) 115.1272 calculate D2E/DX2 analytically ! ! D15 D(14,1,6,13) 0.0 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.2097 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) 34.0177 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,9) -176.6825 calculate D2E/DX2 analytically ! ! D19 D(15,2,3,4) 94.2301 calculate D2E/DX2 analytically ! ! D20 D(15,2,3,8) -167.5425 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,9) -18.2427 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,7) -124.9015 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 119.9708 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,5) -119.9708 calculate D2E/DX2 analytically ! ! D26 D(8,3,4,7) 115.1278 calculate D2E/DX2 analytically ! ! D27 D(8,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,5) 124.9015 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,7) 0.0 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,16) -115.1278 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.2097 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,11) -94.2301 calculate D2E/DX2 analytically ! ! D33 D(7,4,5,6) 176.6825 calculate D2E/DX2 analytically ! ! D34 D(7,4,5,11) 18.2427 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) -34.0177 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,11) 167.5425 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1908 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,12) 33.9851 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,13) -176.6297 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,1) 94.2497 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,12) -167.5744 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,13) -18.1892 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 -0.176699 1.219913 -1.103620 2 6 0 0.412409 0.000016 -1.428339 3 6 0 -0.176613 -1.219998 -1.102650 4 6 0 -0.176613 -1.219998 1.102650 5 6 0 0.412409 0.000016 1.428339 6 6 0 -0.176699 1.219913 1.103620 7 1 0 0.344267 -2.147159 1.327434 8 1 0 -1.260477 -1.299584 -1.112137 9 1 0 0.344267 -2.147159 -1.327434 10 1 0 -1.260563 1.299513 -1.112545 11 1 0 1.487513 0.000075 1.614371 12 1 0 -1.260563 1.299513 1.112545 13 1 0 0.344206 2.147112 1.328206 14 1 0 0.344206 2.147112 -1.328206 15 1 0 1.487513 0.000075 -1.614371 16 1 0 -1.260477 -1.299584 1.112137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393069 0.000000 3 C 2.439912 1.393361 0.000000 4 C 3.289498 2.870764 2.205300 0.000000 5 C 2.871587 2.856678 2.870764 1.393361 0.000000 6 C 2.207239 2.871587 3.289498 2.439912 1.393069 7 H 4.185523 3.494179 2.652593 1.086955 2.150625 8 H 2.742720 2.141843 1.086824 2.467059 3.307798 9 H 3.414480 2.150625 1.086955 2.652593 3.494179 10 H 1.086820 2.141788 2.742806 3.525617 3.308114 11 H 3.412489 3.227063 3.411759 2.125971 1.091080 12 H 2.468295 3.308114 3.525617 2.742806 2.141788 13 H 2.654207 3.494741 4.185421 3.414610 2.150511 14 H 1.086958 2.150511 3.414610 4.185421 3.494741 15 H 2.125670 1.091080 2.125971 3.411759 3.227063 16 H 3.525907 3.307798 2.467059 1.086824 2.141843 6 7 8 9 10 6 C 0.000000 7 H 3.414480 0.000000 8 H 3.525907 3.040575 0.000000 9 H 4.185523 2.654868 1.827550 0.000000 10 H 2.468295 4.517579 2.599097 3.808045 0.000000 11 H 2.125670 2.449481 4.083431 3.817308 4.083691 12 H 1.086820 3.808045 3.421186 4.517579 2.225089 13 H 1.086958 4.294271 4.517743 5.049078 3.041541 14 H 2.654207 5.049078 3.808071 4.294271 1.827626 15 H 3.412489 3.817308 3.081039 2.449481 3.080956 16 H 2.742720 1.827550 2.224275 3.040575 3.421186 11 12 13 14 15 11 H 0.000000 12 H 3.080956 0.000000 13 H 2.449247 1.827626 0.000000 14 H 3.817811 3.041541 2.656413 0.000000 15 H 3.228742 4.083691 3.817811 2.449247 0.000000 16 H 3.081039 2.599097 3.808071 4.517743 4.083431 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177070 1.219939 1.103620 2 6 0 -0.411995 0.000022 1.428339 3 6 0 0.177070 -1.219972 1.102650 4 6 0 0.177070 -1.219972 -1.102650 5 6 0 -0.411995 0.000022 -1.428339 6 6 0 0.177070 1.219939 -1.103620 7 1 0 -0.343777 -2.147151 -1.327434 8 1 0 1.260937 -1.299520 1.112137 9 1 0 -0.343777 -2.147151 1.327434 10 1 0 1.260932 1.299577 1.112545 11 1 0 -1.487098 0.000042 -1.614371 12 1 0 1.260932 1.299577 -1.112545 13 1 0 -0.343867 2.147120 -1.328206 14 1 0 -0.343867 2.147120 1.328206 15 1 0 -1.487098 0.000042 1.614371 16 1 0 1.260937 -1.299520 -1.112137 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4429742 3.5680395 2.2810526 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.334614079414 2.305351524659 2.085538718876 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.334614079414 2.305351524659 2.085538718876 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.334614079414 2.305351524659 2.085538718876 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.334614079414 2.305351524659 2.085538718876 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.778557237016 0.000040743965 2.699169600997 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.778557237016 0.000040743965 2.699169600997 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.778557237016 0.000040743965 2.699169600997 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.778557237016 0.000040743965 2.699169600997 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.334614079414 -2.305413841448 2.083706562977 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.334614079414 -2.305413841448 2.083706562977 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.334614079414 -2.305413841448 2.083706562977 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.334614079414 -2.305413841448 2.083706562977 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.334614079414 -2.305413841448 -2.083706562977 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 0.334614079414 -2.305413841448 -2.083706562977 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 0.334614079414 -2.305413841448 -2.083706562977 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.334614079414 -2.305413841448 -2.083706562977 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -0.778557237016 0.000040743965 -2.699169600997 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -0.778557237016 0.000040743965 -2.699169600997 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -0.778557237016 0.000040743965 -2.699169600997 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -0.778557237016 0.000040743965 -2.699169600997 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.334614079414 2.305351524659 -2.085538718876 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 0.334614079414 2.305351524659 -2.085538718876 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 0.334614079414 2.305351524659 -2.085538718876 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.334614079414 2.305351524659 -2.085538718876 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.649644475312 -4.057528059099 -2.508486339722 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.649644475312 -4.057528059099 -2.508486339722 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 2.382825839145 -2.455736272904 2.101635192302 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 2.382825839145 -2.455736272904 2.101635192302 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.649644475312 -4.057528059099 2.508486339722 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.649644475312 -4.057528059099 2.508486339722 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.382815904711 2.455845181638 2.102404427518 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.382815904711 2.455845181638 2.102404427518 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.810208289997 0.000080113228 -3.050719300688 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.810208289997 0.000080113228 -3.050719300688 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.382815904711 2.455845181638 -2.102404427518 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 2.382815904711 2.455845181638 -2.102404427518 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -0.649814509419 4.057468474079 -2.509946398238 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -0.649814509419 4.057468474079 -2.509946398238 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.649814509419 4.057468474079 2.509946398238 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.649814509419 4.057468474079 2.509946398238 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 -2.810208289997 0.000080113228 3.050719300688 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 -2.810208289997 0.000080113228 3.050719300688 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 2.382825839145 -2.455736272904 -2.101635192302 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 2.382825839145 -2.455736272904 -2.101635192302 0.1612777588D+00 0.1000000000D+01 There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1670280286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Cope boatTS Opt+Freq B3LYP631Gd logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (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") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.543092989 A.U. after 1 cycles NFock= 1 Conv=0.73D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Keep R1 ints in memory in symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D+02 8.40D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.02D+01 9.15D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 6.84D-01 1.64D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 2.38D-03 1.14D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 5.50D-06 4.63D-04. 26 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.90D-09 1.61D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 6.84D-12 4.84D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 8.41D-15 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 167 with 27 vectors. Isotropic polarizability for W= 0.000000 69.66 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') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (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 -- -10.18444 -10.18444 -10.18438 -10.18438 -10.17263 Alpha occ. eigenvalues -- -10.17261 -0.79553 -0.75758 -0.68440 -0.63883 Alpha occ. eigenvalues -- -0.56265 -0.52546 -0.47620 -0.44915 -0.43522 Alpha occ. eigenvalues -- -0.39882 -0.37909 -0.36757 -0.35433 -0.34043 Alpha occ. eigenvalues -- -0.33400 -0.22863 -0.21275 Alpha virt. eigenvalues -- 0.00178 0.00848 0.09661 0.11574 0.12928 Alpha virt. eigenvalues -- 0.13500 0.14038 0.17728 0.18736 0.19106 Alpha virt. eigenvalues -- 0.19585 0.23227 0.23478 0.26873 0.32844 Alpha virt. eigenvalues -- 0.36271 0.40851 0.48507 0.49968 0.54633 Alpha virt. eigenvalues -- 0.55119 0.55847 0.58259 0.60944 0.62006 Alpha virt. eigenvalues -- 0.64527 0.64795 0.67150 0.70494 0.72821 Alpha virt. eigenvalues -- 0.78206 0.79565 0.83981 0.85405 0.87110 Alpha virt. eigenvalues -- 0.87696 0.88173 0.89981 0.91147 0.92632 Alpha virt. eigenvalues -- 0.94186 0.95482 0.98050 1.01399 1.09328 Alpha virt. eigenvalues -- 1.13659 1.21507 1.21896 1.27771 1.42531 Alpha virt. eigenvalues -- 1.53001 1.53120 1.53274 1.60704 1.64535 Alpha virt. eigenvalues -- 1.73581 1.78177 1.81227 1.86664 1.89447 Alpha virt. eigenvalues -- 1.96351 2.01930 2.05451 2.05805 2.06434 Alpha virt. eigenvalues -- 2.07113 2.13723 2.17981 2.25922 2.25976 Alpha virt. eigenvalues -- 2.30151 2.31335 2.35469 2.50901 2.51914 Alpha virt. eigenvalues -- 2.56685 2.58132 2.76037 2.81163 2.85088 Alpha virt. eigenvalues -- 2.89333 4.11771 4.27093 4.29082 4.38732 Alpha virt. eigenvalues -- 4.42737 4.53561 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18444 -10.18444 -10.18438 -10.18438 -10.17263 1 1 C 1S 0.03224 0.03557 0.70134 0.70092 -0.01705 2 2S 0.00130 0.00163 0.03586 0.03456 -0.00124 3 2PX -0.00003 -0.00003 0.00003 0.00004 0.00003 4 2PY 0.00012 0.00006 -0.00006 -0.00001 0.00009 5 2PZ 0.00002 0.00004 -0.00017 -0.00013 -0.00013 6 3S 0.00050 -0.00022 -0.01572 -0.00929 0.00560 7 3PX 0.00006 0.00005 0.00021 0.00007 -0.00046 8 3PY -0.00074 -0.00028 0.00150 0.00067 -0.00218 9 3PZ -0.00003 -0.00004 0.00179 -0.00054 -0.00001 10 4XX -0.00035 -0.00034 -0.00607 -0.00649 0.00006 11 4YY -0.00029 -0.00029 -0.00602 -0.00641 -0.00004 12 4ZZ -0.00041 -0.00041 -0.00658 -0.00657 0.00008 13 4XY 0.00003 0.00003 -0.00002 0.00003 -0.00011 14 4XZ -0.00006 -0.00003 -0.00003 -0.00003 0.00010 15 4YZ 0.00002 -0.00002 -0.00007 -0.00001 0.00011 16 2 C 1S 0.01743 0.01721 0.01600 0.01566 0.70180 17 2S 0.00056 0.00053 0.00051 0.00049 0.03571 18 2PX -0.00010 -0.00015 -0.00009 -0.00013 0.00001 19 2PY 0.00010 0.00022 -0.00011 -0.00024 0.00000 20 2PZ 0.00000 0.00008 0.00000 0.00007 -0.00053 21 3S 0.00396 0.00289 0.00361 0.00260 -0.01581 22 3PX 0.00080 0.00062 0.00073 0.00056 -0.00174 23 3PY -0.00209 -0.00130 0.00229 0.00144 0.00000 24 3PZ -0.00081 -0.00028 -0.00074 -0.00025 0.00262 25 4XX -0.00025 -0.00035 -0.00023 -0.00031 -0.00620 26 4YY -0.00043 -0.00046 -0.00039 -0.00042 -0.00611 27 4ZZ -0.00024 -0.00028 -0.00022 -0.00026 -0.00643 28 4XY 0.00009 0.00004 -0.00010 -0.00004 0.00000 29 4XZ 0.00000 0.00003 0.00000 0.00003 0.00007 30 4YZ 0.00003 -0.00003 -0.00003 0.00004 0.00000 31 3 C 1S 0.70132 0.70090 -0.03278 -0.03601 -0.01693 32 2S 0.03582 0.03454 -0.00202 -0.00190 -0.00123 33 2PX 0.00003 0.00004 -0.00003 -0.00003 0.00003 34 2PY 0.00005 0.00001 -0.00013 -0.00007 -0.00009 35 2PZ -0.00016 -0.00012 0.00003 0.00005 -0.00013 36 3S -0.01561 -0.00927 0.00196 0.00073 0.00560 37 3PX 0.00022 0.00007 0.00004 0.00004 -0.00046 38 3PY -0.00142 -0.00064 0.00088 0.00035 0.00218 39 3PZ 0.00178 -0.00054 -0.00020 0.00001 -0.00001 40 4XX -0.00607 -0.00649 0.00021 0.00032 0.00006 41 4YY -0.00602 -0.00640 0.00027 0.00037 -0.00004 42 4ZZ -0.00659 -0.00658 0.00020 0.00027 0.00008 43 4XY 0.00002 -0.00004 -0.00003 -0.00002 0.00011 44 4XZ -0.00004 -0.00004 -0.00006 -0.00003 0.00010 45 4YZ 0.00007 0.00001 -0.00002 0.00002 -0.00011 46 4 C 1S -0.70132 0.70090 0.03278 -0.03601 0.01693 47 2S -0.03582 0.03454 0.00202 -0.00190 0.00123 48 2PX -0.00003 0.00004 0.00003 -0.00003 -0.00003 49 2PY -0.00005 0.00001 0.00013 -0.00007 0.00009 50 2PZ -0.00016 0.00012 0.00003 -0.00005 -0.00013 51 3S 0.01561 -0.00927 -0.00196 0.00073 -0.00560 52 3PX -0.00022 0.00007 -0.00004 0.00004 0.00046 53 3PY 0.00142 -0.00064 -0.00088 0.00035 -0.00218 54 3PZ 0.00178 0.00054 -0.00020 -0.00001 -0.00001 55 4XX 0.00607 -0.00649 -0.00021 0.00032 -0.00006 56 4YY 0.00602 -0.00640 -0.00027 0.00037 0.00004 57 4ZZ 0.00659 -0.00658 -0.00020 0.00027 -0.00008 58 4XY -0.00002 -0.00004 0.00003 -0.00002 -0.00011 59 4XZ -0.00004 0.00004 -0.00006 0.00003 0.00010 60 4YZ 0.00007 -0.00001 -0.00002 -0.00002 -0.00011 61 5 C 1S -0.01743 0.01721 -0.01600 0.01566 -0.70180 62 2S -0.00056 0.00053 -0.00051 0.00049 -0.03571 63 2PX 0.00010 -0.00015 0.00009 -0.00013 -0.00001 64 2PY -0.00010 0.00022 0.00011 -0.00024 0.00000 65 2PZ 0.00000 -0.00008 0.00000 -0.00007 -0.00053 66 3S -0.00396 0.00289 -0.00361 0.00260 0.01581 67 3PX -0.00080 0.00062 -0.00073 0.00056 0.00174 68 3PY 0.00209 -0.00130 -0.00229 0.00144 0.00000 69 3PZ -0.00081 0.00028 -0.00074 0.00025 0.00262 70 4XX 0.00025 -0.00035 0.00023 -0.00031 0.00620 71 4YY 0.00043 -0.00046 0.00039 -0.00042 0.00611 72 4ZZ 0.00024 -0.00028 0.00022 -0.00026 0.00643 73 4XY -0.00009 0.00004 0.00010 -0.00004 0.00000 74 4XZ 0.00000 -0.00003 0.00000 -0.00003 0.00007 75 4YZ 0.00003 0.00003 -0.00003 -0.00004 0.00000 76 6 C 1S -0.03224 0.03557 -0.70134 0.70092 0.01705 77 2S -0.00130 0.00163 -0.03586 0.03456 0.00124 78 2PX 0.00003 -0.00003 -0.00003 0.00004 -0.00003 79 2PY -0.00012 0.00006 0.00006 -0.00001 -0.00009 80 2PZ 0.00002 -0.00004 -0.00017 0.00013 -0.00013 81 3S -0.00050 -0.00022 0.01572 -0.00929 -0.00560 82 3PX -0.00006 0.00005 -0.00021 0.00007 0.00046 83 3PY 0.00074 -0.00028 -0.00150 0.00067 0.00218 84 3PZ -0.00003 0.00004 0.00179 0.00054 -0.00001 85 4XX 0.00035 -0.00034 0.00607 -0.00649 -0.00006 86 4YY 0.00029 -0.00029 0.00602 -0.00641 0.00004 87 4ZZ 0.00041 -0.00041 0.00658 -0.00657 -0.00008 88 4XY -0.00003 0.00003 0.00002 0.00003 0.00011 89 4XZ -0.00006 0.00003 -0.00003 0.00003 0.00010 90 4YZ 0.00002 0.00002 -0.00007 0.00001 0.00011 91 7 H 1S -0.00003 -0.00026 0.00001 0.00002 0.00009 92 2S -0.00191 0.00158 -0.00028 0.00016 -0.00006 93 8 H 1S 0.00015 -0.00017 -0.00012 -0.00003 -0.00022 94 2S 0.00245 0.00166 -0.00027 -0.00015 -0.00021 95 9 H 1S 0.00003 -0.00026 -0.00001 0.00002 -0.00009 96 2S 0.00191 0.00158 0.00028 0.00016 0.00006 97 10 H 1S -0.00010 -0.00005 0.00016 -0.00016 -0.00022 98 2S -0.00004 0.00002 0.00247 0.00166 -0.00021 99 11 H 1S 0.00014 -0.00007 0.00013 -0.00006 0.00004 100 2S -0.00015 0.00005 -0.00014 0.00004 -0.00156 101 12 H 1S 0.00010 -0.00005 -0.00016 -0.00016 0.00022 102 2S 0.00004 0.00002 -0.00247 0.00166 0.00021 103 13 H 1S 0.00001 -0.00001 -0.00003 -0.00026 0.00009 104 2S -0.00046 0.00032 -0.00187 0.00155 -0.00006 105 14 H 1S -0.00001 -0.00001 0.00003 -0.00026 -0.00009 106 2S 0.00046 0.00032 0.00187 0.00155 0.00006 107 15 H 1S -0.00014 -0.00007 -0.00013 -0.00006 -0.00004 108 2S 0.00015 0.00005 0.00014 0.00004 0.00156 109 16 H 1S -0.00015 -0.00017 0.00012 -0.00003 0.00022 110 2S -0.00245 0.00166 0.00027 -0.00015 0.00021 6 7 8 9 10 O O O O O Eigenvalues -- -10.17261 -0.79553 -0.75758 -0.68440 -0.63883 1 1 C 1S -0.01678 -0.08244 -0.08016 0.10180 0.10218 2 2S -0.00107 0.15618 0.15310 -0.19779 -0.20365 3 2PX 0.00015 -0.01651 -0.02125 0.00387 0.01051 4 2PY 0.00023 -0.05137 -0.05685 -0.01330 -0.00988 5 2PZ -0.00006 0.00593 0.03137 -0.00388 -0.04085 6 3S 0.00296 0.12798 0.13179 -0.17728 -0.18231 7 3PX -0.00043 0.00181 0.00244 -0.00295 0.00008 8 3PY -0.00101 -0.01161 -0.01308 -0.01000 -0.01629 9 3PZ 0.00025 -0.00226 0.00430 0.00523 -0.01150 10 4XX -0.00003 -0.00041 -0.00003 -0.00213 -0.00341 11 4YY -0.00010 0.00420 0.00536 0.00175 -0.00019 12 4ZZ 0.00004 -0.00657 -0.00907 0.00685 0.01012 13 4XY -0.00009 0.00232 0.00269 0.00133 0.00159 14 4XZ 0.00008 -0.00164 -0.00204 0.00209 0.00231 15 4YZ 0.00008 -0.00087 -0.00221 -0.00063 -0.00095 16 2 C 1S 0.70157 -0.10629 -0.11768 0.00008 -0.00003 17 2S 0.03473 0.20691 0.23019 -0.00015 0.00006 18 2PX 0.00004 0.03387 0.03333 -0.00001 0.00000 19 2PY 0.00000 0.00000 0.00006 -0.13564 -0.15992 20 2PZ -0.00018 -0.03356 -0.01996 -0.00004 -0.00005 21 3S -0.00953 0.12284 0.14750 -0.00013 0.00005 22 3PX -0.00060 -0.01015 -0.01296 0.00000 0.00000 23 3PY 0.00000 -0.00001 0.00000 -0.02750 -0.03628 24 3PZ 0.00046 -0.00014 0.00275 0.00000 -0.00001 25 4XX -0.00665 -0.00065 -0.00028 0.00000 0.00000 26 4YY -0.00643 0.00275 0.00265 0.00000 0.00000 27 4ZZ -0.00680 -0.00864 -0.01179 0.00001 0.00000 28 4XY 0.00000 0.00000 0.00000 -0.00788 -0.00860 29 4XZ -0.00006 -0.00366 -0.00364 0.00000 0.00000 30 4YZ 0.00000 0.00001 0.00000 0.00511 0.00393 31 3 C 1S -0.01666 -0.08249 -0.08009 -0.10181 -0.10221 32 2S -0.00106 0.15627 0.15297 0.19779 0.20373 33 2PX 0.00015 -0.01649 -0.02122 -0.00380 -0.01051 34 2PY -0.00023 0.05134 0.05681 -0.01343 -0.00985 35 2PZ -0.00006 0.00594 0.03145 0.00382 0.04098 36 3S 0.00295 0.12808 0.13171 0.17735 0.18239 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0.15618 -0.15310 -0.19779 0.20365 78 2PX 0.00015 -0.01651 0.02125 0.00387 -0.01051 79 2PY 0.00023 -0.05137 0.05685 -0.01330 0.00988 80 2PZ 0.00006 -0.00593 0.03137 0.00388 -0.04085 81 3S 0.00296 0.12798 -0.13179 -0.17728 0.18231 82 3PX -0.00043 0.00181 -0.00244 -0.00295 -0.00008 83 3PY -0.00101 -0.01161 0.01308 -0.01000 0.01629 84 3PZ -0.00025 0.00226 0.00430 -0.00523 -0.01150 85 4XX -0.00003 -0.00041 0.00003 -0.00213 0.00341 86 4YY -0.00010 0.00420 -0.00536 0.00175 0.00019 87 4ZZ 0.00004 -0.00657 0.00907 0.00685 -0.01012 88 4XY -0.00009 0.00232 -0.00269 0.00133 -0.00159 89 4XZ -0.00008 0.00164 -0.00204 -0.00209 0.00231 90 4YZ -0.00008 0.00087 -0.00221 0.00063 -0.00095 91 7 H 1S -0.00004 0.03891 -0.03988 0.07700 -0.08489 92 2S -0.00010 0.00790 -0.00898 0.02381 -0.02646 93 8 H 1S -0.00005 0.04372 0.04081 0.07156 0.07167 94 2S -0.00007 0.00660 0.00490 0.02015 0.02171 95 9 H 1S -0.00004 0.03891 0.03988 0.07700 0.08489 96 2S -0.00010 0.00790 0.00898 0.02381 0.02646 97 10 H 1S -0.00005 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0.00648 0.00354 0.02184 77 2S -0.91619 0.89371 0.08146 -0.11964 0.08816 78 2PX 0.02467 0.00593 -0.04408 -0.07146 0.05302 79 2PY -0.02548 -0.12574 -0.01059 0.18969 -0.01304 80 2PZ -0.06400 0.10140 0.08414 -0.01093 0.01586 81 3S 3.19871 -2.22802 0.17499 -0.50187 -0.65494 82 3PX -0.42188 -0.28635 0.86787 0.56396 -0.25102 83 3PY -0.33804 0.63430 -0.43476 -0.15951 0.12649 84 3PZ 0.43050 -0.52796 -0.10852 0.18755 0.07223 85 4XX -0.04502 0.03876 -0.00493 -0.11283 -0.09036 86 4YY 0.04224 -0.02167 -0.00831 0.20350 -0.19600 87 4ZZ -0.09800 0.06066 -0.00815 -0.13277 0.34076 88 4XY 0.01470 0.06607 -0.04008 -0.09265 0.18911 89 4XZ 0.04916 0.30960 0.18704 -0.38220 0.11601 90 4YZ 0.08067 -0.13869 0.21291 0.12819 -0.12316 91 7 H 1S -0.33734 -0.06547 0.23862 -0.03085 0.18635 92 2S -0.46393 0.05715 0.21195 -0.25667 -0.00899 93 8 H 1S 0.16543 0.27533 0.17483 -0.01309 0.13640 94 2S 0.21053 0.37095 0.32112 0.25591 0.18933 95 9 H 1S 0.33734 0.06547 -0.23862 -0.03085 0.18635 96 2S 0.46393 -0.05715 -0.21195 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-0.05645 59 4XZ 0.05854 -0.01024 -0.11903 0.12763 0.02024 60 4YZ -0.16886 0.11844 0.21563 -0.20961 -0.03415 61 5 C 1S -0.00004 0.00001 -0.04997 0.05155 -0.24367 62 2S 0.00030 -0.00045 0.19852 -0.10537 1.65365 63 2PX 0.00042 -0.00028 0.13460 -0.08240 0.01553 64 2PY 0.47735 -0.41325 0.00016 -0.00012 -0.00012 65 2PZ 0.00000 0.00002 0.07095 -0.06453 0.00009 66 3S 0.00188 -0.00070 0.97089 -1.27103 0.56764 67 3PX 0.00048 -0.00038 0.23161 -0.66270 -0.00880 68 3PY 1.03843 -1.45220 -0.00051 0.00057 0.00021 69 3PZ -0.00014 0.00045 0.08307 -0.16311 -0.00814 70 4XX -0.00001 0.00012 -0.54411 0.53268 -0.93666 71 4YY 0.00082 -0.00058 0.73006 -0.72681 -0.94629 72 4ZZ -0.00063 0.00043 -0.32767 0.30978 -0.96134 73 4XY 0.73489 -0.71854 -0.00033 0.00027 -0.00013 74 4XZ -0.00006 0.00024 -0.08420 0.07294 0.00607 75 4YZ 0.34770 -0.36730 -0.00055 0.00051 -0.00007 76 6 C 1S 0.02877 -0.03019 0.02033 -0.02089 -0.15709 77 2S -0.06535 0.16887 -0.11738 0.15391 1.04707 78 2PX 0.12539 -0.09480 0.12651 -0.14667 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1S -0.00051 -0.00826 0.21412 104 2S -0.00806 -0.02470 0.10727 0.13883 105 14 H 1S 0.00000 0.00005 0.00000 -0.00021 0.21412 106 2S 0.00008 0.00073 -0.00021 -0.00105 0.10727 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 108 2S 0.00000 -0.00005 0.00000 0.00005 -0.00100 109 16 H 1S 0.00000 0.00039 0.00000 0.00000 0.00000 110 2S 0.00039 0.00423 0.00000 -0.00005 0.00000 106 107 108 109 110 106 2S 0.13883 107 15 H 1S -0.00107 0.21750 108 2S -0.00494 0.11731 0.16547 109 16 H 1S 0.00000 0.00000 0.00000 0.21452 110 2S -0.00001 0.00000 -0.00005 0.10849 0.14414 Gross orbital populations: 1 1 1 C 1S 1.99221 2 2S 0.70103 3 2PX 0.73076 4 2PY 0.74961 5 2PZ 0.54428 6 3S 0.62520 7 3PX 0.28676 8 3PY 0.26800 9 3PZ 0.42917 10 4XX 0.01155 11 4YY 0.00699 12 4ZZ -0.02147 13 4XY 0.00814 14 4XZ 0.00125 15 4YZ 0.00489 16 2 C 1S 1.99199 17 2S 0.70855 18 2PX 0.72772 19 2PY 0.75399 20 2PZ 0.58822 21 3S 0.48316 22 3PX 0.21752 23 3PY 0.15124 24 3PZ 0.39009 25 4XX 0.01035 26 4YY 0.00080 27 4ZZ -0.02250 28 4XY 0.00893 29 4XZ 0.00190 30 4YZ 0.00815 31 3 C 1S 1.99221 32 2S 0.70098 33 2PX 0.73077 34 2PY 0.74954 35 2PZ 0.54431 36 3S 0.62534 37 3PX 0.28683 38 3PY 0.26807 39 3PZ 0.42896 40 4XX 0.01154 41 4YY 0.00699 42 4ZZ -0.02143 43 4XY 0.00814 44 4XZ 0.00125 45 4YZ 0.00490 46 4 C 1S 1.99221 47 2S 0.70098 48 2PX 0.73077 49 2PY 0.74954 50 2PZ 0.54431 51 3S 0.62534 52 3PX 0.28683 53 3PY 0.26807 54 3PZ 0.42896 55 4XX 0.01154 56 4YY 0.00699 57 4ZZ -0.02143 58 4XY 0.00814 59 4XZ 0.00125 60 4YZ 0.00490 61 5 C 1S 1.99199 62 2S 0.70855 63 2PX 0.72772 64 2PY 0.75399 65 2PZ 0.58822 66 3S 0.48316 67 3PX 0.21752 68 3PY 0.15124 69 3PZ 0.39009 70 4XX 0.01035 71 4YY 0.00080 72 4ZZ -0.02250 73 4XY 0.00893 74 4XZ 0.00190 75 4YZ 0.00815 76 6 C 1S 1.99221 77 2S 0.70103 78 2PX 0.73076 79 2PY 0.74961 80 2PZ 0.54428 81 3S 0.62520 82 3PX 0.28676 83 3PY 0.26800 84 3PZ 0.42917 85 4XX 0.01155 86 4YY 0.00699 87 4ZZ -0.02147 88 4XY 0.00814 89 4XZ 0.00125 90 4YZ 0.00489 91 7 H 1S 0.52981 92 2S 0.32586 93 8 H 1S 0.53020 94 2S 0.32419 95 9 H 1S 0.52981 96 2S 0.32586 97 10 H 1S 0.53020 98 2S 0.32424 99 11 H 1S 0.53413 100 2S 0.34881 101 12 H 1S 0.53020 102 2S 0.32424 103 13 H 1S 0.52981 104 2S 0.32590 105 14 H 1S 0.52981 106 2S 0.32590 107 15 H 1S 0.53413 108 2S 0.34881 109 16 H 1S 0.53020 110 2S 0.32419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092647 0.566871 -0.042801 -0.021227 -0.023294 0.107322 2 C 0.566871 4.723733 0.566238 -0.023374 -0.041582 -0.023294 3 C -0.042801 0.566238 5.092837 0.108062 -0.023374 -0.021227 4 C -0.021227 -0.023374 0.108062 5.092837 0.566238 -0.042801 5 C -0.023294 -0.041582 -0.023374 0.566238 4.723733 0.566871 6 C 0.107322 -0.023294 -0.021227 -0.042801 0.566871 5.092647 7 H 0.000207 0.000375 -0.007235 0.364843 -0.025872 0.005212 8 H -0.008943 -0.035398 0.370471 -0.013173 -0.001340 0.001186 9 H 0.005212 -0.025872 0.364843 -0.007235 0.000375 0.000207 10 H 0.370487 -0.035412 -0.008949 0.001183 -0.001343 -0.013096 11 H 0.000338 -0.001129 0.000340 -0.054239 0.377124 -0.054225 12 H -0.013096 -0.001343 0.001183 -0.008949 -0.035412 0.370487 13 H -0.007162 0.000373 0.000207 0.005212 -0.025867 0.364848 14 H 0.364848 -0.025867 0.005212 0.000207 0.000373 -0.007162 15 H -0.054225 0.377124 -0.054239 0.000340 -0.001129 0.000338 16 H 0.001186 -0.001340 -0.013173 0.370471 -0.035398 -0.008943 7 8 9 10 11 12 1 C 0.000207 -0.008943 0.005212 0.370487 0.000338 -0.013096 2 C 0.000375 -0.035398 -0.025872 -0.035412 -0.001129 -0.001343 3 C -0.007235 0.370471 0.364843 -0.008949 0.000340 0.001183 4 C 0.364843 -0.013173 -0.007235 0.001183 -0.054239 -0.008949 5 C -0.025872 -0.001340 0.000375 -0.001343 0.377124 -0.035412 6 C 0.005212 0.001186 0.000207 -0.013096 -0.054225 0.370487 7 H 0.567506 0.000866 -0.001480 -0.000008 -0.007024 -0.000053 8 H 0.000866 0.575637 -0.041510 0.005010 -0.000052 -0.000174 9 H -0.001480 -0.041510 0.567506 -0.000053 0.000054 -0.000008 10 H -0.000008 0.005010 -0.000053 0.575629 -0.000051 -0.003861 11 H -0.007024 -0.000052 0.000054 -0.000051 0.617598 0.005751 12 H -0.000053 -0.000174 -0.000008 -0.003861 0.005751 0.575629 13 H -0.000208 -0.000008 -0.000002 0.000860 -0.007034 -0.041539 14 H -0.000002 -0.000054 -0.000208 -0.041539 0.000054 0.000860 15 H 0.000054 0.005748 -0.007024 0.005751 -0.000315 -0.000051 16 H -0.041510 -0.003883 0.000866 -0.000174 0.005748 0.005010 13 14 15 16 1 C -0.007162 0.364848 -0.054225 0.001186 2 C 0.000373 -0.025867 0.377124 -0.001340 3 C 0.000207 0.005212 -0.054239 -0.013173 4 C 0.005212 0.000207 0.000340 0.370471 5 C -0.025867 0.000373 -0.001129 -0.035398 6 C 0.364848 -0.007162 0.000338 -0.008943 7 H -0.000208 -0.000002 0.000054 -0.041510 8 H -0.000008 -0.000054 0.005748 -0.003883 9 H -0.000002 -0.000208 -0.007024 0.000866 10 H 0.000860 -0.041539 0.005751 -0.000174 11 H -0.007034 0.000054 -0.000315 0.005748 12 H -0.041539 0.000860 -0.000051 0.005010 13 H 0.567497 -0.001472 0.000054 -0.000054 14 H -0.001472 0.567497 -0.007034 -0.000008 15 H 0.000054 -0.007034 0.617598 -0.000052 16 H -0.000054 -0.000008 -0.000052 0.575637 Mulliken charges: 1 1 C -0.338371 2 C -0.020103 3 C -0.338395 4 C -0.338395 5 C -0.020103 6 C -0.338371 7 H 0.144328 8 H 0.145615 9 H 0.144328 10 H 0.145567 11 H 0.117063 12 H 0.145567 13 H 0.144295 14 H 0.144295 15 H 0.117063 16 H 0.145615 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048509 2 C 0.096960 3 C -0.048451 4 C -0.048451 5 C 0.096960 6 C -0.048509 APT charges: 1 1 C 0.081134 2 C -0.122064 3 C 0.081445 4 C 0.081445 5 C -0.122064 6 C 0.081134 7 H -0.008599 8 H -0.013915 9 H -0.008599 10 H -0.013812 11 H 0.004236 12 H -0.013812 13 H -0.008425 14 H -0.008425 15 H 0.004236 16 H -0.013915 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058897 2 C -0.117828 3 C 0.058931 4 C 0.058931 5 C -0.117828 6 C 0.058897 Electronic spatial extent (au): = 605.3928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0611 Y= -0.0008 Z= 0.0000 Tot= 0.0611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6101 YY= -35.5678 ZZ= -42.4927 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2801 YY= 2.3224 ZZ= -4.6025 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2115 YYY= 0.0030 ZZZ= 0.0000 XYY= -1.5486 XXY= 0.0006 XXZ= 0.0000 XZZ= -2.5304 YZZ= -0.0025 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8401 YYYY= -319.0176 ZZZZ= -436.0175 XXXY= 0.0016 XXXZ= 0.0000 YYYX= 0.0024 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2629 XXZZ= -79.0050 YYZZ= -119.4637 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0006 N-N= 2.251670280286D+02 E-N=-9.924820986224D+02 KE= 2.321704012399D+02 Symmetry A' KE= 1.160488567459D+02 Symmetry A" KE= 1.161215444940D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184444 15.886620 2 O -10.184444 15.881850 3 O -10.184381 15.886854 4 O -10.184380 15.881938 5 O -10.172631 15.884515 6 O -10.172609 15.879832 7 O -0.795531 1.415568 8 O -0.757578 1.582012 9 O -0.684398 1.372321 10 O -0.638834 1.509915 11 O -0.562652 1.198494 12 O -0.525459 1.284702 13 O -0.476195 0.945917 14 O -0.449151 1.064868 15 O -0.435220 1.088586 16 O -0.398817 1.238827 17 O -0.379086 1.225213 18 O -0.367571 1.018870 19 O -0.354329 1.272495 20 O -0.340432 1.016404 21 O -0.333996 1.187651 22 O -0.228628 1.099434 23 O -0.212755 1.262314 24 V 0.001778 1.254360 25 V 0.008479 1.581241 26 V 0.096608 0.883643 27 V 0.115742 0.899478 28 V 0.129277 0.992934 29 V 0.135000 1.480747 30 V 0.140379 1.037304 31 V 0.177275 0.939376 32 V 0.187359 1.130297 33 V 0.191063 1.204280 34 V 0.195849 1.106233 35 V 0.232266 1.178516 36 V 0.234782 1.110814 37 V 0.268734 1.096353 38 V 0.328444 1.173013 39 V 0.362712 1.505054 40 V 0.408509 1.461380 41 V 0.485072 1.500673 42 V 0.499676 1.754721 43 V 0.546326 1.850135 44 V 0.551188 1.864884 45 V 0.558466 1.719277 46 V 0.582593 1.841376 47 V 0.609443 1.853733 48 V 0.620060 1.941330 49 V 0.645265 2.262847 50 V 0.647949 1.912862 51 V 0.671498 2.295195 52 V 0.704936 2.465248 53 V 0.728207 2.423965 54 V 0.782056 2.329926 55 V 0.795650 2.523055 56 V 0.839808 2.653751 57 V 0.854050 2.856889 58 V 0.871100 2.935567 59 V 0.876963 2.576566 60 V 0.881726 2.824948 61 V 0.899810 2.289961 62 V 0.911465 2.597966 63 V 0.926318 2.644485 64 V 0.941855 2.624077 65 V 0.954815 2.632067 66 V 0.980497 2.634690 67 V 1.013989 2.522049 68 V 1.093275 2.665519 69 V 1.136593 2.419272 70 V 1.215069 2.264780 71 V 1.218956 2.274650 72 V 1.277705 2.352449 73 V 1.425314 2.604110 74 V 1.530013 2.674527 75 V 1.531200 2.656950 76 V 1.532736 2.527645 77 V 1.607042 2.694464 78 V 1.645355 2.815545 79 V 1.735810 2.954197 80 V 1.781766 2.985134 81 V 1.812270 2.968448 82 V 1.866640 3.037044 83 V 1.894470 3.063641 84 V 1.963506 3.237204 85 V 2.019299 3.335397 86 V 2.054511 3.425299 87 V 2.058051 3.317631 88 V 2.064338 3.261615 89 V 2.071128 3.428082 90 V 2.137235 3.356276 91 V 2.179809 3.483099 92 V 2.259216 3.514066 93 V 2.259763 3.672922 94 V 2.301511 3.616879 95 V 2.313349 3.808327 96 V 2.354692 3.735139 97 V 2.509009 3.796124 98 V 2.519137 4.109882 99 V 2.566850 4.155926 100 V 2.581318 3.905879 101 V 2.760371 4.623521 102 V 2.811630 4.656597 103 V 2.850883 4.535480 104 V 2.893331 4.576242 105 V 4.117715 10.116256 106 V 4.270932 10.173106 107 V 4.290820 10.478199 108 V 4.387317 10.660343 109 V 4.427368 10.028348 110 V 4.535611 10.439731 Total kinetic energy from orbitals= 2.321704012399D+02 Exact polarizability: 55.240 0.011 80.948 0.000 0.000 72.782 Approx polarizability: 81.668 0.045 140.113 0.000 0.000 124.867 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.4482 -10.5483 -0.0010 -0.0008 0.0005 14.1574 Low frequencies --- 16.6579 135.2299 261.9807 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.5204270 1.2029297 4.5785069 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 -- -530.4482 135.1760 261.9807 Red. masses -- 9.1659 2.2433 6.7730 Frc consts -- 1.5195 0.0242 0.2739 IR Inten -- 0.3337 0.0000 0.2896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.43 0.16 -0.04 -0.01 0.01 0.01 0.35 2 6 0.00 0.06 0.00 0.00 0.04 0.00 -0.03 0.00 0.14 3 6 0.01 -0.03 -0.43 -0.16 -0.04 0.01 0.01 -0.01 0.35 4 6 0.01 -0.03 0.43 0.16 0.04 0.01 0.01 -0.01 -0.35 5 6 0.00 0.06 0.00 0.00 -0.04 0.00 -0.03 0.00 -0.14 6 6 -0.01 -0.03 -0.43 -0.16 0.04 -0.01 0.01 0.01 -0.35 7 1 0.02 0.01 0.20 0.33 -0.04 -0.04 0.01 -0.02 -0.28 8 1 0.02 -0.04 0.15 -0.17 -0.22 0.11 0.01 0.02 0.13 9 1 0.02 0.01 -0.20 -0.33 0.04 -0.04 0.01 -0.02 0.28 10 1 -0.02 -0.04 -0.15 0.17 -0.22 -0.11 0.01 -0.02 0.14 11 1 0.00 0.02 0.00 0.00 -0.19 0.00 -0.01 0.00 -0.20 12 1 -0.02 -0.04 0.15 -0.17 0.22 -0.11 0.01 -0.02 -0.14 13 1 -0.02 0.01 -0.20 -0.33 -0.04 0.04 0.01 0.02 -0.28 14 1 -0.02 0.01 0.20 0.33 0.04 0.04 0.01 0.02 0.28 15 1 0.00 0.02 0.00 0.00 0.19 0.00 -0.01 0.00 0.20 16 1 0.02 -0.04 -0.15 0.17 0.22 0.11 0.01 0.02 -0.13 4 5 6 A" A" A" Frequencies -- 339.3731 384.8465 401.5725 Red. masses -- 4.4909 2.0930 1.7247 Frc consts -- 0.3047 0.1826 0.1639 IR Inten -- 0.0004 6.2767 1.9957 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.16 0.21 0.09 0.00 0.07 -0.03 0.09 0.01 2 6 0.00 0.13 0.00 -0.01 0.00 -0.15 0.12 0.00 -0.03 3 6 -0.05 0.16 -0.20 0.09 0.00 0.08 -0.03 -0.09 0.01 4 6 0.05 -0.16 -0.20 -0.09 0.00 0.08 0.03 0.09 0.01 5 6 0.00 -0.13 0.00 0.01 0.00 -0.15 -0.12 0.00 -0.03 6 6 -0.05 -0.16 0.21 -0.09 0.00 0.07 0.03 -0.09 0.01 7 1 0.04 -0.15 -0.24 -0.08 0.00 0.02 0.28 -0.04 -0.02 8 1 -0.05 0.16 -0.21 0.09 0.05 0.25 -0.05 -0.37 0.08 9 1 -0.04 0.15 -0.24 0.08 0.00 0.02 -0.28 0.04 -0.02 10 1 0.05 0.16 0.22 0.09 -0.05 0.25 -0.05 0.37 0.08 11 1 0.00 -0.17 0.00 0.08 0.00 -0.53 -0.10 0.00 -0.11 12 1 -0.05 -0.16 0.22 -0.09 0.05 0.25 0.05 -0.37 0.08 13 1 -0.04 -0.15 0.24 -0.08 0.00 0.02 0.28 0.04 -0.02 14 1 0.04 0.15 0.24 0.08 0.00 0.02 -0.28 -0.04 -0.02 15 1 0.00 0.17 0.00 -0.08 0.00 -0.53 0.10 0.00 -0.11 16 1 0.05 -0.16 -0.21 -0.09 -0.05 0.25 0.05 0.37 0.08 7 8 9 A' A' A' Frequencies -- 404.0841 437.2090 747.6260 Red. masses -- 2.0931 1.8401 1.4067 Frc consts -- 0.2014 0.2072 0.4632 IR Inten -- 0.1495 0.0644 0.0125 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.04 0.02 -0.09 -0.03 0.01 -0.03 0.00 2 6 -0.12 0.00 -0.16 -0.08 0.00 0.11 0.00 0.00 0.13 3 6 0.05 0.04 0.04 0.02 0.09 -0.03 0.01 0.03 0.00 4 6 0.05 0.04 -0.04 0.02 0.09 0.03 0.01 0.03 0.00 5 6 -0.12 0.00 0.16 -0.08 0.00 -0.11 0.00 0.00 -0.13 6 6 0.05 -0.04 -0.04 0.02 -0.09 0.03 0.01 -0.03 0.00 7 1 0.12 -0.02 0.07 0.25 -0.03 -0.01 -0.13 0.02 0.38 8 1 0.06 0.19 0.17 0.04 0.32 -0.11 0.01 -0.08 0.21 9 1 0.12 -0.02 -0.07 0.25 -0.03 0.01 -0.13 0.02 -0.38 10 1 0.06 -0.19 0.17 0.04 -0.32 -0.11 0.01 0.08 0.22 11 1 -0.17 0.00 0.49 -0.05 0.00 -0.30 -0.06 0.00 0.23 12 1 0.06 -0.19 -0.17 0.04 -0.32 0.11 0.01 0.08 -0.22 13 1 0.12 0.02 0.07 0.25 0.03 -0.01 -0.13 -0.02 0.38 14 1 0.12 0.02 -0.07 0.25 0.03 0.01 -0.13 -0.02 -0.38 15 1 -0.17 0.00 -0.49 -0.05 0.00 0.30 -0.06 0.00 -0.23 16 1 0.06 0.19 -0.17 0.04 0.32 0.11 0.01 -0.08 -0.21 10 11 12 A" A' A' Frequencies -- 769.4272 783.3026 831.6420 Red. masses -- 1.4516 1.1063 1.0968 Frc consts -- 0.5063 0.3999 0.4469 IR Inten -- 39.7935 1.7501 23.1746 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 -0.04 0.01 -0.02 -0.02 -0.03 0.00 2 6 0.01 0.00 0.13 0.00 0.01 0.00 0.00 0.05 0.00 3 6 0.02 0.03 -0.03 0.04 0.01 0.02 0.02 -0.03 0.00 4 6 -0.02 -0.03 -0.03 0.04 0.01 -0.02 0.02 -0.03 0.00 5 6 -0.01 0.00 0.13 0.00 0.01 0.00 0.00 0.05 0.00 6 6 -0.02 0.03 -0.03 -0.04 0.01 0.02 -0.02 -0.03 0.00 7 1 0.06 0.01 -0.39 -0.19 0.07 0.28 0.01 0.06 -0.38 8 1 0.02 -0.03 0.14 0.03 -0.19 0.30 0.02 -0.06 0.30 9 1 -0.06 -0.01 -0.39 -0.19 0.07 -0.28 0.01 0.06 0.38 10 1 0.02 0.03 0.14 -0.03 -0.19 -0.30 -0.02 -0.06 -0.30 11 1 0.08 0.00 -0.35 0.00 -0.06 0.00 0.00 0.07 0.00 12 1 -0.02 -0.03 0.14 -0.03 -0.19 0.30 -0.02 -0.06 0.30 13 1 0.06 -0.01 -0.39 0.19 0.07 -0.28 -0.01 0.06 0.38 14 1 -0.06 0.01 -0.39 0.19 0.07 0.28 -0.01 0.06 -0.38 15 1 -0.08 0.00 -0.35 0.00 -0.06 0.00 0.00 0.07 0.00 16 1 -0.02 0.03 0.14 0.03 -0.19 -0.30 0.02 -0.06 -0.30 13 14 15 A" A" A' Frequencies -- 864.9207 960.5419 981.7158 Red. masses -- 1.1890 1.0635 1.2356 Frc consts -- 0.5241 0.5781 0.7016 IR Inten -- 0.0002 0.0002 2.4451 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.00 -0.03 0.01 0.01 0.01 -0.02 0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.08 3 6 -0.06 -0.03 0.00 0.03 0.01 -0.01 0.01 0.02 0.04 4 6 0.06 0.03 0.00 -0.03 -0.01 -0.01 0.01 0.02 -0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.08 6 6 -0.06 0.02 0.00 0.03 -0.01 0.01 0.01 -0.02 -0.04 7 1 -0.17 0.08 0.30 0.16 -0.17 0.20 -0.07 -0.02 0.35 8 1 -0.05 0.16 -0.29 0.01 -0.28 -0.22 -0.01 -0.02 -0.28 9 1 0.17 -0.08 0.30 -0.16 0.17 0.20 -0.07 -0.02 -0.35 10 1 0.05 0.16 0.29 -0.01 -0.28 0.22 0.00 0.03 -0.28 11 1 0.00 -0.11 0.00 0.00 0.22 0.00 0.06 0.00 -0.28 12 1 -0.05 -0.16 0.29 0.01 0.28 0.22 0.00 0.03 0.28 13 1 0.17 0.08 -0.30 -0.16 -0.17 -0.20 -0.07 0.02 0.35 14 1 -0.17 -0.08 -0.30 0.16 0.17 -0.20 -0.07 0.02 -0.35 15 1 0.00 0.11 0.00 0.00 -0.22 0.00 0.06 0.00 0.28 16 1 0.05 -0.16 -0.29 -0.01 0.28 -0.22 -0.01 -0.02 0.28 16 17 18 A' A" A" Frequencies -- 989.4184 1012.9434 1020.1121 Red. masses -- 1.0829 1.3878 1.2414 Frc consts -- 0.6246 0.8390 0.7611 IR Inten -- 0.0952 0.2462 0.0008 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.01 0.04 0.07 0.00 0.01 -0.07 2 6 0.00 0.00 0.00 -0.04 0.00 -0.05 0.00 0.01 0.00 3 6 -0.03 -0.02 0.01 0.01 -0.04 0.07 0.00 0.01 0.07 4 6 -0.03 -0.02 -0.01 -0.01 0.04 0.07 0.00 -0.01 0.07 5 6 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 0.01 -0.01 -0.04 0.07 0.00 -0.01 -0.07 7 1 0.16 -0.17 0.15 -0.03 0.15 -0.36 0.03 0.07 -0.35 8 1 -0.01 0.27 0.24 0.01 -0.01 -0.23 -0.01 -0.01 -0.37 9 1 0.16 -0.17 -0.15 0.03 -0.15 -0.36 -0.03 -0.07 -0.35 10 1 0.01 0.27 -0.24 0.01 0.01 -0.26 0.01 -0.01 0.35 11 1 0.00 0.27 0.00 -0.01 0.00 0.20 0.00 -0.01 0.01 12 1 0.01 0.27 0.24 -0.01 -0.01 -0.26 -0.01 0.01 0.35 13 1 -0.16 -0.17 -0.16 -0.03 -0.15 -0.38 -0.03 0.06 0.32 14 1 -0.16 -0.17 0.16 0.03 0.15 -0.38 0.03 -0.06 0.32 15 1 0.00 0.27 0.00 0.01 0.00 0.20 0.00 0.01 0.01 16 1 -0.01 0.27 -0.24 -0.01 0.01 -0.23 0.01 0.01 -0.37 19 20 21 A' A" A' Frequencies -- 1037.4287 1040.7278 1080.1232 Red. masses -- 1.4361 1.4135 1.3456 Frc consts -- 0.9107 0.9020 0.9249 IR Inten -- 0.1730 42.6507 0.0355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 0.01 0.03 -0.08 0.01 -0.01 -0.08 0.01 2 6 0.00 0.00 0.05 -0.01 0.00 -0.06 0.05 0.00 0.03 3 6 -0.02 -0.09 0.01 0.03 0.08 0.01 -0.01 0.08 0.01 4 6 -0.02 -0.09 -0.01 -0.03 -0.08 0.01 -0.01 0.08 -0.01 5 6 0.00 0.00 -0.05 0.01 0.00 -0.06 0.05 0.00 -0.03 6 6 -0.02 0.09 -0.01 -0.03 0.08 0.01 -0.01 -0.08 -0.01 7 1 0.21 -0.25 0.12 0.20 -0.18 -0.13 -0.10 0.16 -0.13 8 1 0.00 0.08 -0.24 0.01 -0.07 0.20 -0.03 -0.03 -0.31 9 1 0.21 -0.25 -0.12 -0.20 0.18 -0.13 -0.10 0.16 0.13 10 1 0.00 -0.08 -0.24 0.01 0.07 0.20 -0.03 0.03 -0.31 11 1 -0.07 0.00 0.34 -0.09 0.00 0.44 -0.03 0.00 0.42 12 1 0.00 -0.08 0.24 -0.01 -0.07 0.20 -0.03 0.03 0.31 13 1 0.21 0.25 0.11 0.20 0.18 -0.13 -0.10 -0.16 -0.13 14 1 0.21 0.25 -0.11 -0.20 -0.18 -0.13 -0.10 -0.16 0.13 15 1 -0.07 0.00 -0.34 0.09 0.00 0.44 -0.03 0.00 -0.42 16 1 0.00 0.08 0.24 -0.01 0.07 0.20 -0.03 -0.03 0.31 22 23 24 A" A' A" Frequencies -- 1081.2830 1284.7115 1286.7660 Red. masses -- 1.3310 1.3790 2.1734 Frc consts -- 0.9169 1.3410 2.1203 IR Inten -- 7.2416 0.8528 0.2286 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.04 -0.05 -0.04 -0.01 -0.09 -0.03 0.03 2 6 0.01 0.00 0.00 0.00 0.09 0.00 0.17 0.00 -0.05 3 6 0.00 0.08 0.04 0.05 -0.04 0.01 -0.09 0.04 0.03 4 6 0.00 -0.08 0.04 0.05 -0.04 -0.01 0.09 -0.04 0.03 5 6 -0.01 0.00 0.00 0.00 0.09 0.00 -0.17 0.00 -0.05 6 6 0.00 0.08 0.04 -0.05 -0.04 0.01 0.09 0.03 0.03 7 1 0.16 -0.18 0.06 0.06 -0.07 0.06 0.02 0.02 -0.12 8 1 -0.02 -0.09 -0.37 0.05 -0.21 -0.18 -0.07 0.43 0.04 9 1 -0.16 0.18 0.06 0.06 -0.07 -0.06 -0.02 -0.02 -0.12 10 1 -0.02 0.09 -0.37 -0.04 -0.20 0.17 -0.07 -0.43 0.04 11 1 0.03 0.00 -0.28 0.00 0.56 0.00 -0.18 0.01 -0.06 12 1 0.02 -0.09 -0.37 -0.04 -0.20 -0.17 0.07 0.43 0.04 13 1 0.16 0.18 0.06 -0.06 -0.07 -0.06 0.02 -0.02 -0.12 14 1 -0.16 -0.18 0.06 -0.06 -0.07 0.06 -0.02 0.02 -0.12 15 1 -0.03 0.00 -0.28 0.00 0.56 0.00 0.18 -0.01 -0.06 16 1 0.02 0.09 -0.37 0.05 -0.21 0.18 0.07 -0.43 0.04 25 26 27 A' A" A' Frequencies -- 1294.0685 1305.0469 1447.5807 Red. masses -- 2.0193 1.2586 1.3212 Frc consts -- 1.9924 1.2630 1.6312 IR Inten -- 0.5660 0.0000 3.9971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 0.02 0.05 0.04 -0.02 0.03 -0.01 -0.01 2 6 0.17 0.00 -0.04 0.00 -0.05 0.00 0.00 0.11 0.00 3 6 -0.09 0.02 0.02 -0.05 0.03 0.02 -0.03 -0.01 0.01 4 6 -0.09 0.02 -0.02 0.05 -0.03 0.02 -0.03 -0.01 -0.01 5 6 0.17 0.00 0.04 0.00 0.05 0.00 0.00 0.11 0.00 6 6 -0.09 -0.03 -0.02 -0.05 -0.04 -0.02 0.03 -0.01 0.01 7 1 0.02 -0.05 0.09 0.05 -0.03 -0.01 0.27 -0.20 0.06 8 1 -0.06 0.41 0.16 -0.05 0.19 0.04 -0.03 -0.20 0.02 9 1 0.02 -0.05 -0.09 -0.05 0.03 -0.01 0.27 -0.20 -0.06 10 1 -0.06 -0.42 0.16 0.05 0.19 -0.04 0.03 -0.20 -0.02 11 1 0.17 0.01 0.03 0.00 0.63 0.00 0.00 -0.41 0.00 12 1 -0.06 -0.42 -0.16 -0.05 -0.19 -0.04 0.03 -0.20 0.02 13 1 0.01 0.04 0.09 -0.05 -0.03 0.01 -0.27 -0.20 -0.06 14 1 0.01 0.04 -0.09 0.05 0.03 0.01 -0.27 -0.20 0.06 15 1 0.17 0.01 -0.03 0.00 -0.63 0.00 0.00 -0.41 0.00 16 1 -0.06 0.41 -0.16 0.05 -0.19 0.04 -0.03 -0.20 -0.02 28 29 30 A" A" A' Frequencies -- 1459.9949 1542.4551 1556.6831 Red. masses -- 1.1881 1.3411 1.2926 Frc consts -- 1.4921 1.8799 1.8455 IR Inten -- 0.0000 0.3389 5.4911 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.04 0.07 -0.01 -0.04 -0.06 0.01 2 6 0.00 0.08 0.00 -0.04 0.00 0.02 0.03 0.00 -0.02 3 6 -0.02 0.01 -0.01 0.04 -0.07 -0.01 -0.04 0.06 0.01 4 6 0.02 -0.01 -0.01 -0.04 0.07 -0.01 -0.04 0.06 -0.01 5 6 0.00 -0.08 0.00 0.04 0.00 0.02 0.03 0.00 0.02 6 6 -0.02 -0.01 0.01 -0.04 -0.07 -0.01 -0.04 -0.06 -0.01 7 1 -0.31 0.19 -0.03 0.34 -0.16 0.03 0.33 -0.16 0.02 8 1 -0.03 -0.28 0.05 0.07 0.31 -0.05 -0.06 -0.32 0.07 9 1 0.31 -0.19 -0.03 -0.34 0.16 0.03 0.33 -0.16 -0.02 10 1 0.03 -0.28 -0.05 0.07 -0.31 -0.05 -0.06 0.31 0.07 11 1 0.00 0.24 0.00 0.05 0.00 0.00 0.04 0.00 0.00 12 1 -0.03 0.28 -0.05 -0.07 0.31 -0.05 -0.06 0.31 -0.07 13 1 0.31 0.19 0.03 0.34 0.16 0.03 0.33 0.15 0.02 14 1 -0.31 -0.19 0.03 -0.34 -0.16 0.03 0.33 0.15 -0.02 15 1 0.00 -0.24 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 16 1 0.03 0.28 0.05 -0.07 -0.31 -0.05 -0.06 -0.32 -0.07 31 32 33 A' A" A" Frequencies -- 1575.1471 1639.2344 3135.5184 Red. masses -- 1.8795 3.4715 1.0843 Frc consts -- 2.7475 5.4961 6.2806 IR Inten -- 0.2000 0.0000 8.4841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.01 0.04 0.14 -0.02 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.06 0.00 -0.01 3 6 0.03 -0.09 0.01 -0.04 0.14 0.02 0.00 -0.01 0.00 4 6 0.03 -0.09 -0.01 0.04 -0.14 0.02 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.06 0.00 -0.01 6 6 -0.03 -0.09 0.01 -0.04 -0.14 -0.02 0.00 -0.01 0.00 7 1 -0.26 0.05 0.05 -0.20 -0.01 0.01 -0.06 -0.10 -0.02 8 1 0.06 0.33 -0.09 -0.09 -0.29 0.02 -0.03 0.00 0.00 9 1 -0.26 0.05 -0.05 0.20 0.01 0.01 0.06 0.10 -0.02 10 1 -0.06 0.33 0.09 0.09 -0.29 -0.02 -0.03 0.00 0.00 11 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.67 0.00 0.12 12 1 -0.06 0.33 -0.09 -0.09 0.29 -0.02 0.03 0.00 0.00 13 1 0.26 0.06 -0.05 0.20 -0.01 -0.01 -0.06 0.10 -0.02 14 1 0.26 0.06 0.05 -0.20 0.01 -0.01 0.06 -0.10 -0.02 15 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.67 0.00 0.12 16 1 0.06 0.33 0.09 0.09 0.29 0.02 0.03 0.00 0.00 34 35 36 A' A" A" Frequencies -- 3138.7315 3148.0140 3152.0031 Red. masses -- 1.0856 1.0582 1.0616 Frc consts -- 6.3010 6.1789 6.2141 IR Inten -- 33.3347 0.0017 10.7882 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.03 0.00 -0.02 -0.03 0.00 2 6 -0.06 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.01 0.00 -0.02 0.03 0.00 -0.02 0.03 0.00 4 6 0.00 0.01 0.00 0.02 -0.03 0.00 0.02 -0.03 0.00 5 6 -0.06 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.01 0.00 -0.02 -0.03 0.00 0.02 0.03 0.00 7 1 -0.05 -0.09 -0.02 0.16 0.27 0.06 0.15 0.25 0.06 8 1 0.01 0.00 0.00 0.39 -0.02 0.00 0.38 -0.02 -0.01 9 1 -0.05 -0.09 0.02 -0.16 -0.27 0.06 -0.15 -0.25 0.06 10 1 0.01 0.00 0.00 -0.38 -0.02 0.00 0.39 0.02 -0.01 11 1 0.68 0.00 0.12 0.00 0.00 0.00 0.13 0.00 0.02 12 1 0.01 0.00 0.00 0.38 0.02 0.00 -0.39 -0.02 -0.01 13 1 -0.05 0.09 -0.02 -0.16 0.26 -0.06 0.15 -0.25 0.06 14 1 -0.05 0.09 0.02 0.16 -0.26 -0.06 -0.15 0.25 0.06 15 1 0.68 0.00 -0.12 0.00 0.00 0.00 -0.13 0.00 0.02 16 1 0.01 0.00 0.00 -0.39 0.02 0.00 -0.38 0.02 -0.01 37 38 39 A' A' A" Frequencies -- 3157.5235 3163.1655 3226.4249 Red. masses -- 1.0552 1.0597 1.1166 Frc consts -- 6.1987 6.2468 6.8482 IR Inten -- 31.4920 5.2268 0.0007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 -0.02 -0.03 0.00 0.04 -0.03 -0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.03 0.01 -0.02 0.03 0.00 -0.04 -0.03 0.01 4 6 0.02 -0.03 -0.01 -0.02 0.03 0.00 0.04 0.03 0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.03 0.01 -0.02 -0.03 0.00 -0.04 0.03 -0.01 7 1 0.17 0.29 0.07 -0.17 -0.28 -0.06 -0.19 -0.34 -0.08 8 1 -0.37 0.02 0.00 0.36 -0.02 -0.01 0.32 -0.03 0.00 9 1 0.17 0.29 -0.07 -0.17 -0.28 0.06 0.19 0.34 -0.08 10 1 0.36 0.02 0.00 0.36 0.02 -0.01 -0.30 -0.02 0.00 11 1 0.00 0.00 0.00 -0.10 0.00 -0.02 0.00 0.00 0.00 12 1 0.36 0.02 0.00 0.36 0.02 0.01 0.30 0.02 0.00 13 1 -0.17 0.28 -0.07 -0.17 0.28 -0.07 0.18 -0.33 0.07 14 1 -0.17 0.28 0.07 -0.17 0.28 0.07 -0.18 0.33 0.07 15 1 0.00 0.00 0.00 -0.10 0.00 0.02 0.00 0.00 0.00 16 1 -0.37 0.02 0.00 0.36 -0.02 0.01 -0.32 0.03 0.00 40 41 42 A" A' A' Frequencies -- 3227.5253 3237.7650 3241.5459 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8470 6.8858 6.8987 IR Inten -- 1.2070 14.6045 48.4098 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.01 -0.04 0.02 0.01 0.04 -0.02 -0.01 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.04 0.03 -0.01 0.04 0.02 -0.01 0.04 0.02 -0.01 4 6 -0.04 -0.03 -0.01 0.04 0.02 0.01 0.04 0.02 0.01 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 -0.04 0.03 -0.01 -0.04 0.02 -0.01 0.04 -0.02 0.01 7 1 0.18 0.32 0.07 -0.17 -0.31 -0.07 -0.17 -0.30 -0.07 8 1 -0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 9 1 -0.18 -0.32 0.07 -0.17 -0.31 0.07 -0.17 -0.30 0.07 10 1 -0.31 -0.03 0.00 0.33 0.03 0.00 -0.34 -0.03 0.00 11 1 0.11 0.00 0.02 0.00 0.00 0.00 -0.10 0.00 -0.02 12 1 0.31 0.03 0.00 0.33 0.03 0.00 -0.34 -0.03 0.00 13 1 0.19 -0.34 0.08 0.17 -0.31 0.07 -0.17 0.30 -0.07 14 1 -0.19 0.34 0.08 0.17 -0.31 -0.07 -0.17 0.30 0.07 15 1 -0.11 0.00 0.02 0.00 0.00 0.00 -0.10 0.00 0.02 16 1 0.30 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.20115 505.80752 791.18789 X 0.00000 -0.00001 1.00000 Y 0.00000 1.00000 0.00001 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21323 0.17124 0.10947 Rotational constants (GHZ): 4.44297 3.56804 2.28105 1 imaginary frequencies ignored. Zero-point vibrational energy 369558.5 (Joules/Mol) 88.32661 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.49 376.93 488.28 553.71 577.77 (Kelvin) 581.39 629.05 1075.67 1107.03 1127.00 1196.55 1244.43 1382.00 1412.47 1423.55 1457.40 1467.71 1492.63 1497.37 1554.05 1555.72 1848.41 1851.37 1861.87 1877.67 2082.74 2100.60 2219.25 2239.72 2266.28 2358.49 4511.31 4515.93 4529.28 4535.02 4542.97 4551.08 4642.10 4643.68 4658.42 4663.86 Zero-point correction= 0.140757 (Hartree/Particle) Thermal correction to Energy= 0.147092 Thermal correction to Enthalpy= 0.148036 Thermal correction to Gibbs Free Energy= 0.111347 Sum of electronic and zero-point Energies= -234.402336 Sum of electronic and thermal Energies= -234.396001 Sum of electronic and thermal Enthalpies= -234.395057 Sum of electronic and thermal Free Energies= -234.431746 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.302 24.518 77.219 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.524 18.556 11.501 Vibration 1 0.613 1.918 2.871 Vibration 2 0.669 1.742 1.649 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.503 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.461 0.948 Vibration 7 0.798 1.389 0.835 Q Log10(Q) Ln(Q) Total Bot 0.608273D-51 -51.215902 -117.928972 Total V=0 0.337189D+14 13.527873 31.149079 Vib (Bot) 0.144195D-63 -63.841048 -146.999447 Vib (Bot) 1 0.150615D+01 0.177870 0.409560 Vib (Bot) 2 0.740673D+00 -0.130374 -0.300197 Vib (Bot) 3 0.547358D+00 -0.261728 -0.602652 Vib (Bot) 4 0.468214D+00 -0.329556 -0.758830 Vib (Bot) 5 0.443335D+00 -0.353268 -0.813430 Vib (Bot) 6 0.439765D+00 -0.356780 -0.821515 Vib (Bot) 7 0.396274D+00 -0.402005 -0.925650 Vib (V=0) 0.799330D+01 0.902726 2.078604 Vib (V=0) 1 0.208698D+01 0.319518 0.735717 Vib (V=0) 2 0.139364D+01 0.144151 0.331920 Vib (V=0) 3 0.124135D+01 0.093894 0.216200 Vib (V=0) 4 0.118500D+01 0.073718 0.169742 Vib (V=0) 5 0.116824D+01 0.067532 0.155499 Vib (V=0) 6 0.116588D+01 0.066653 0.153474 Vib (V=0) 7 0.113799D+01 0.056139 0.129265 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144328D+06 5.159349 11.879841 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031744 -0.000007894 -0.000084542 2 6 -0.000059708 0.000051491 0.000003675 3 6 0.000018700 -0.000022871 0.000132785 4 6 0.000018700 -0.000022871 -0.000132785 5 6 -0.000059708 0.000051491 -0.000003675 6 6 0.000031744 -0.000007894 0.000084542 7 1 -0.000000330 -0.000009056 0.000031531 8 1 -0.000005410 -0.000017917 -0.000071384 9 1 -0.000000330 -0.000009056 -0.000031531 10 1 -0.000004052 0.000011391 -0.000025036 11 1 0.000017897 -0.000008104 0.000028388 12 1 -0.000004052 0.000011391 0.000025036 13 1 0.000001159 0.000002960 0.000022908 14 1 0.000001159 0.000002960 -0.000022908 15 1 0.000017897 -0.000008104 -0.000028388 16 1 -0.000005410 -0.000017917 0.000071384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132785 RMS 0.000041820 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000128515 RMS 0.000024412 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 --- -0.03652 0.00233 0.00720 0.00820 0.01311 Eigenvalues --- 0.01482 0.02386 0.02475 0.02992 0.03104 Eigenvalues --- 0.03793 0.03890 0.04165 0.04846 0.05287 Eigenvalues --- 0.05328 0.05489 0.05492 0.05598 0.05864 Eigenvalues --- 0.06509 0.06973 0.07574 0.10573 0.10824 Eigenvalues --- 0.12091 0.13132 0.17803 0.34718 0.34961 Eigenvalues --- 0.35545 0.35681 0.35880 0.36085 0.36106 Eigenvalues --- 0.36149 0.36172 0.36392 0.37921 0.43332 Eigenvalues --- 0.43579 0.51532 Eigenvectors required to have negative eigenvalues: R7 R2 D36 D20 D4 1 0.57639 -0.57520 0.11819 -0.11819 -0.11788 D41 D35 D17 D3 D38 1 0.11788 0.11586 -0.11586 -0.11566 0.11566 Angle between quadratic step and forces= 80.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060808 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 8.37D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63252 -0.00001 0.00000 0.00030 0.00030 2.63281 R2 4.17108 0.00013 0.00000 -0.00085 -0.00085 4.17022 R3 2.05379 0.00001 0.00000 0.00004 0.00004 2.05384 R4 2.05405 0.00001 0.00000 0.00004 0.00004 2.05409 R5 2.63307 0.00004 0.00000 -0.00026 -0.00026 2.63281 R6 2.06184 0.00002 0.00000 0.00008 0.00008 2.06192 R7 4.16741 0.00000 0.00000 0.00281 0.00281 4.17022 R8 2.05380 0.00001 0.00000 0.00004 0.00004 2.05384 R9 2.05405 0.00001 0.00000 0.00005 0.00005 2.05409 R10 2.63307 0.00004 0.00000 -0.00026 -0.00026 2.63281 R11 2.05405 0.00001 0.00000 0.00005 0.00005 2.05409 R12 2.05380 0.00001 0.00000 0.00004 0.00004 2.05384 R13 2.63252 -0.00001 0.00000 0.00030 0.00030 2.63281 R14 2.06184 0.00002 0.00000 0.00008 0.00008 2.06192 R15 2.05379 0.00001 0.00000 0.00004 0.00004 2.05384 R16 2.05405 0.00001 0.00000 0.00004 0.00004 2.05409 A1 1.80606 -0.00003 0.00000 0.00026 0.00026 1.80632 A2 2.07597 0.00000 0.00000 -0.00008 -0.00008 2.07589 A3 2.08997 -0.00001 0.00000 -0.00038 -0.00038 2.08959 A4 1.57901 0.00002 0.00000 0.00063 0.00063 1.57963 A5 1.77892 0.00003 0.00000 0.00051 0.00051 1.77942 A6 1.99737 -0.00001 0.00000 -0.00025 -0.00025 1.99713 A7 2.13352 0.00006 0.00000 0.00049 0.00049 2.13401 A8 2.04473 -0.00002 0.00000 -0.00014 -0.00014 2.04459 A9 2.04479 -0.00004 0.00000 -0.00020 -0.00020 2.04459 A10 1.80672 0.00000 0.00000 -0.00040 -0.00040 1.80632 A11 2.07563 -0.00001 0.00000 0.00026 0.00026 2.07589 A12 2.08973 -0.00001 0.00000 -0.00014 -0.00014 2.08959 A13 1.57953 0.00004 0.00000 0.00011 0.00011 1.57963 A14 1.77910 0.00002 0.00000 0.00032 0.00032 1.77942 A15 1.99724 -0.00001 0.00000 -0.00012 -0.00012 1.99713 A16 1.80672 0.00000 0.00000 -0.00040 -0.00040 1.80632 A17 1.77910 0.00002 0.00000 0.00032 0.00032 1.77942 A18 1.57953 0.00004 0.00000 0.00011 0.00011 1.57963 A19 2.08973 -0.00001 0.00000 -0.00014 -0.00014 2.08959 A20 2.07563 -0.00001 0.00000 0.00026 0.00026 2.07589 A21 1.99724 -0.00001 0.00000 -0.00012 -0.00012 1.99713 A22 2.13352 0.00006 0.00000 0.00049 0.00049 2.13401 A23 2.04479 -0.00004 0.00000 -0.00020 -0.00020 2.04459 A24 2.04473 -0.00002 0.00000 -0.00014 -0.00014 2.04459 A25 1.80606 -0.00003 0.00000 0.00026 0.00026 1.80632 A26 1.57901 0.00002 0.00000 0.00063 0.00063 1.57963 A27 1.77892 0.00003 0.00000 0.00051 0.00051 1.77942 A28 2.07597 0.00000 0.00000 -0.00008 -0.00008 2.07589 A29 2.08997 -0.00001 0.00000 -0.00038 -0.00038 2.08959 A30 1.99737 -0.00001 0.00000 -0.00025 -0.00025 1.99713 D1 1.12034 -0.00001 0.00000 0.00004 0.00004 1.12038 D2 -1.64497 -0.00001 0.00000 -0.00038 -0.00038 -1.64535 D3 -0.59315 -0.00001 0.00000 -0.00083 -0.00083 -0.59399 D4 2.92472 -0.00002 0.00000 -0.00126 -0.00126 2.92347 D5 3.08277 0.00001 0.00000 0.00068 0.00068 3.08345 D6 0.31746 0.00001 0.00000 0.00026 0.00026 0.31772 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09399 0.00000 0.00000 -0.00013 -0.00013 -2.09413 D9 2.17984 0.00000 0.00000 -0.00008 -0.00008 2.17976 D10 2.09399 0.00000 0.00000 0.00013 0.00013 2.09413 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.00935 0.00000 0.00000 0.00005 0.00005 -2.00930 D13 -2.17984 0.00000 0.00000 0.00008 0.00008 -2.17976 D14 2.00935 0.00000 0.00000 -0.00005 -0.00005 2.00930 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.12067 0.00000 0.00000 0.00029 0.00029 -1.12038 D17 0.59372 0.00004 0.00000 0.00026 0.00026 0.59399 D18 -3.08369 -0.00002 0.00000 0.00025 0.00025 -3.08344 D19 1.64463 0.00000 0.00000 0.00073 0.00073 1.64535 D20 -2.92417 0.00005 0.00000 0.00070 0.00070 -2.92347 D21 -0.31840 -0.00001 0.00000 0.00068 0.00068 -0.31772 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17994 0.00001 0.00000 0.00018 0.00018 -2.17976 D24 2.09388 0.00000 0.00000 0.00024 0.00024 2.09413 D25 -2.09388 0.00000 0.00000 -0.00024 -0.00024 -2.09413 D26 2.00936 0.00000 0.00000 -0.00006 -0.00006 2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17994 -0.00001 0.00000 -0.00018 -0.00018 2.17976 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00936 0.00000 0.00000 0.00006 0.00006 -2.00930 D31 1.12067 0.00000 0.00000 -0.00029 -0.00029 1.12038 D32 -1.64463 0.00000 0.00000 -0.00073 -0.00073 -1.64535 D33 3.08369 0.00002 0.00000 -0.00025 -0.00025 3.08344 D34 0.31840 0.00001 0.00000 -0.00068 -0.00068 0.31772 D35 -0.59372 -0.00004 0.00000 -0.00026 -0.00026 -0.59399 D36 2.92417 -0.00005 0.00000 -0.00070 -0.00070 2.92347 D37 -1.12034 0.00001 0.00000 -0.00004 -0.00004 -1.12038 D38 0.59315 0.00001 0.00000 0.00083 0.00083 0.59399 D39 -3.08277 -0.00001 0.00000 -0.00068 -0.00068 -3.08345 D40 1.64497 0.00001 0.00000 0.00038 0.00038 1.64535 D41 -2.92472 0.00002 0.00000 0.00126 0.00126 -2.92347 D42 -0.31746 -0.00001 0.00000 -0.00026 -0.00026 -0.31772 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002061 0.001800 NO RMS Displacement 0.000608 0.001200 YES Predicted change in Energy=-8.408814D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RB3LYP|6-31G(d)|C6H10|NIK13|11-Mar -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||nik13 Transition States Cope boatTS Opt+Freq B3LYP631Gd logMO s||0,1|C,-0.1766987375,1.2199134488,-1.1036195577|C,0.4124091152,0.000 0162714,-1.428339035|C,-0.1766128085,-1.2199984956,-1.1026500225|C,-0. 1766128085,-1.2199984956,1.1026500225|C,0.4124091152,0.0000162714,1.42 8339035|C,-0.1766987375,1.2199134488,1.1036195577|H,0.3442670392,-2.14 71590626,1.327433799|H,-1.2604769879,-1.299583872,-1.1121374445|H,0.34 42670392,-2.1471590626,-1.327433799|H,-1.260563266,1.2995130905,-1.112 5445063|H,1.4875125469,0.0000749678,1.6143711237|H,-1.260563266,1.2995 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Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 11 13:03:23 2016.