Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5584. 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 chairTS Opt+Freq B3LYP631Gd logMOs.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity pop=full gfpri nt ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=-5,140=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=4,14=-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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-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 chairTS Opt+Freq B3LYP631Gd logMOs --------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97721 -1.20603 -0.2568 C 1.4125 0.00013 0.2777 H 1.30087 -2.12567 0.19846 H 0.8231 -1.27776 -1.31751 C 0.9769 1.20624 -0.25677 H 1.80411 0.0002 1.27975 H 0.82286 1.27811 -1.31746 H 1.30055 2.12585 0.19857 C -0.97692 -1.20628 0.25677 C -1.41255 -0.00018 -0.27759 H -1.30048 -2.12594 -0.19853 H -0.82252 -1.27809 1.31741 C -0.97712 1.20607 0.25672 H -1.80452 -0.00018 -1.2795 H -0.82294 1.27819 1.31737 H -1.30116 2.12552 -0.19869 Add virtual bond connecting atoms C9 and C1 Dist= 3.82D+00. Add virtual bond connecting atoms C13 and C5 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0205 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(5,13) 2.0204 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.3892 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0133 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8701 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 101.85 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.82 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 100.56 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 96.4433 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 120.4964 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 118.1941 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 118.1895 calculate D2E/DX2 analytically ! ! A10 A(2,5,7) 118.875 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 119.0035 calculate D2E/DX2 analytically ! ! A12 A(2,5,13) 101.8531 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 113.8163 calculate D2E/DX2 analytically ! ! A14 A(7,5,13) 96.4463 calculate D2E/DX2 analytically ! ! A15 A(8,5,13) 100.5697 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 101.8532 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 100.5669 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 96.4286 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 119.011 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8738 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 113.8209 calculate D2E/DX2 analytically ! ! A22 A(9,10,13) 120.5027 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 118.1932 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 118.187 calculate D2E/DX2 analytically ! ! A25 A(5,13,10) 101.8562 calculate D2E/DX2 analytically ! ! A26 A(5,13,15) 96.4378 calculate D2E/DX2 analytically ! ! A27 A(5,13,16) 100.581 calculate D2E/DX2 analytically ! ! A28 A(10,13,15) 118.882 calculate D2E/DX2 analytically ! ! A29 A(10,13,16) 118.9967 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 113.8127 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -177.7625 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -18.0848 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 35.8141 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -164.5081 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) -68.4636 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 91.2142 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 54.9772 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 177.882 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -66.3667 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 177.8808 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -59.2144 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 56.5369 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -66.3665 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) 56.5383 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) 172.2896 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,7) -35.8215 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,8) 177.7722 calculate D2E/DX2 analytically ! ! D18 D(1,2,5,13) 68.4635 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,7) 164.4998 calculate D2E/DX2 analytically ! ! D20 D(6,2,5,8) 18.0935 calculate D2E/DX2 analytically ! ! D21 D(6,2,5,13) -91.2152 calculate D2E/DX2 analytically ! ! D22 D(2,5,13,10) -54.9724 calculate D2E/DX2 analytically ! ! D23 D(2,5,13,15) 66.3837 calculate D2E/DX2 analytically ! ! D24 D(2,5,13,16) -177.8681 calculate D2E/DX2 analytically ! ! D25 D(7,5,13,10) 66.3782 calculate D2E/DX2 analytically ! ! D26 D(7,5,13,15) -172.2657 calculate D2E/DX2 analytically ! ! D27 D(7,5,13,16) -56.5174 calculate D2E/DX2 analytically ! ! D28 D(8,5,13,10) -177.8701 calculate D2E/DX2 analytically ! ! D29 D(8,5,13,15) -56.514 calculate D2E/DX2 analytically ! ! D30 D(8,5,13,16) 59.2342 calculate D2E/DX2 analytically ! ! D31 D(1,9,10,13) -68.4496 calculate D2E/DX2 analytically ! ! D32 D(1,9,10,14) 91.2367 calculate D2E/DX2 analytically ! ! D33 D(11,9,10,13) -177.7581 calculate D2E/DX2 analytically ! ! D34 D(11,9,10,14) -18.0718 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,13) 35.8139 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,14) -164.4998 calculate D2E/DX2 analytically ! ! D37 D(9,10,13,5) 68.4494 calculate D2E/DX2 analytically ! ! D38 D(9,10,13,15) -35.8298 calculate D2E/DX2 analytically ! ! D39 D(9,10,13,16) 177.7711 calculate D2E/DX2 analytically ! ! D40 D(14,10,13,5) -91.2382 calculate D2E/DX2 analytically ! ! D41 D(14,10,13,15) 164.4826 calculate D2E/DX2 analytically ! ! D42 D(14,10,13,16) 18.0835 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 0.977213 -1.206030 -0.256803 2 6 0 1.412503 0.000129 0.277703 3 1 0 1.300866 -2.125666 0.198464 4 1 0 0.823102 -1.277763 -1.317510 5 6 0 0.976898 1.206243 -0.256767 6 1 0 1.804107 0.000199 1.279747 7 1 0 0.822860 1.278107 -1.317465 8 1 0 1.300547 2.125853 0.198573 9 6 0 -0.976918 -1.206277 0.256765 10 6 0 -1.412552 -0.000179 -0.277592 11 1 0 -1.300480 -2.125937 -0.198535 12 1 0 -0.822520 -1.278086 1.317412 13 6 0 -0.977120 1.206075 0.256716 14 1 0 -1.804524 -0.000184 -1.279500 15 1 0 -0.822941 1.278195 1.317374 16 1 0 -1.301161 2.125515 -0.198690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389242 0.000000 3 H 1.075988 2.130199 0.000000 4 H 1.074241 2.127230 1.801492 0.000000 5 C 2.412273 1.389287 3.378432 2.705386 0.000000 6 H 2.121257 1.075847 2.437566 3.056354 2.121247 7 H 2.705507 2.127315 3.756621 2.555871 1.074231 8 H 3.378366 2.130141 4.251519 3.756470 1.075996 9 C 2.020490 2.676787 2.457026 2.392389 3.146643 10 C 2.676843 2.879113 3.479507 2.777013 2.676819 11 H 2.457135 3.479546 2.631466 2.545801 4.036492 12 H 2.392150 2.776716 2.545428 3.106587 3.447873 13 C 3.146644 2.676760 4.036473 3.447961 2.020359 14 H 3.199693 3.574093 4.042957 2.921998 3.199649 15 H 3.448183 2.776973 4.165187 4.023058 2.392178 16 H 4.036528 3.479682 5.000082 4.164919 2.457232 6 7 8 9 10 6 H 0.000000 7 H 3.056371 0.000000 8 H 2.437399 1.801452 0.000000 9 C 3.199402 3.448124 4.036499 0.000000 10 C 3.573822 2.777124 3.479605 1.389240 0.000000 11 H 4.042800 4.165104 5.000076 1.075995 2.130178 12 H 2.921403 4.022930 4.164854 1.074228 2.127257 13 C 3.199367 2.392313 2.457059 2.412351 1.389292 14 H 4.424021 2.922090 4.043043 2.121250 1.075853 15 H 2.921655 3.106612 2.545474 2.705772 2.127393 16 H 4.042948 2.545824 2.631863 3.378374 2.130072 11 12 13 14 15 11 H 0.000000 12 H 1.801497 0.000000 13 C 3.378479 2.705555 0.000000 14 H 2.437493 3.056356 2.121229 0.000000 15 H 3.756879 2.556280 1.074229 3.056389 0.000000 16 H 4.251452 3.756615 1.075996 2.437236 1.801415 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977213 1.206030 -0.256803 2 6 0 -1.412503 -0.000129 0.277703 3 1 0 -1.300866 2.125666 0.198464 4 1 0 -0.823102 1.277763 -1.317510 5 6 0 -0.976898 -1.206243 -0.256767 6 1 0 -1.804107 -0.000199 1.279747 7 1 0 -0.822860 -1.278107 -1.317465 8 1 0 -1.300547 -2.125853 0.198573 9 6 0 0.976918 1.206277 0.256765 10 6 0 1.412552 0.000179 -0.277592 11 1 0 1.300480 2.125937 -0.198535 12 1 0 0.822520 1.278086 1.317412 13 6 0 0.977120 -1.206075 0.256716 14 1 0 1.804524 0.000184 -1.279500 15 1 0 0.822941 -1.278195 1.317374 16 1 0 1.301161 -2.125515 -0.198690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908004 4.0336728 2.4716622 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.846665134844 2.279066541636 -0.485288151453 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 -1.846665134844 2.279066541636 -0.485288151453 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 -1.846665134844 2.279066541636 -0.485288151453 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.846665134844 2.279066541636 -0.485288151453 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.669244268149 -0.000243826624 0.524782390746 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 -2.669244268149 -0.000243826624 0.524782390746 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 -2.669244268149 -0.000243826624 0.524782390746 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.669244268149 -0.000243826624 0.524782390746 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -2.458281363148 4.016926565745 0.375042400600 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -2.458281363148 4.016926565745 0.375042400600 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -1.555436989525 2.414622675337 -2.489732546982 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -1.555436989525 2.414622675337 -2.489732546982 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -1.846070077500 -2.279468275867 -0.485218685121 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 14 SP 3 bf 36 - 39 -1.846070077500 -2.279468275867 -0.485218685121 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 15 SP 1 bf 40 - 43 -1.846070077500 -2.279468275867 -0.485218685121 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -1.846070077500 -2.279468275867 -0.485218685121 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.409267654721 -0.000376724187 2.418371709662 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.409267654721 -0.000376724187 2.418371709662 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -1.554979322830 -2.415272865328 -2.489647263642 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -1.554979322830 -2.415272865328 -2.489647263642 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 -2.457677392262 -4.017280200860 0.375249212228 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 -2.457677392262 -4.017280200860 0.375249212228 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 23 S 6 bf 56 - 56 1.846107717555 2.279532437822 0.485215588435 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 C9 Shell 24 SP 3 bf 57 - 60 1.846107717555 2.279532437822 0.485215588435 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 C9 Shell 25 SP 1 bf 61 - 64 1.846107717555 2.279532437822 0.485215588435 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 26 D 1 bf 65 - 70 1.846107717555 2.279532437822 0.485215588435 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 27 S 6 bf 71 - 71 2.669336955926 0.000337600590 -0.524573668030 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 C10 Shell 28 SP 3 bf 72 - 75 2.669336955926 0.000337600590 -0.524573668030 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 C10 Shell 29 SP 1 bf 76 - 79 2.669336955926 0.000337600590 -0.524573668030 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 30 D 1 bf 80 - 85 2.669336955926 0.000337600590 -0.524573668030 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 2.457551703283 4.017438849115 -0.375176398615 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 2.457551703283 4.017438849115 -0.375176398615 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 1.554336869352 2.415231731714 2.489547110622 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 1.554336869352 2.415231731714 2.489547110622 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 1.846489462620 -2.279150723191 0.485122821779 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 C13 Shell 36 SP 3 bf 91 - 94 1.846489462620 -2.279150723191 0.485122821779 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 C13 Shell 37 SP 1 bf 95 - 98 1.846489462620 -2.279150723191 0.485122821779 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 1.846489462620 -2.279150723191 0.485122821779 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.410055648336 0.000347117962 -2.417903829904 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 3.410055648336 0.000347117962 -2.417903829904 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 1.555132759262 -2.415438256500 2.489476812810 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 1.555132759262 -2.415438256500 2.489476812810 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 2.458837808607 -4.016641419194 -0.375468984912 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 2.458837808607 -4.016641419194 -0.375468984912 0.1612777588D+00 0.1000000000D+01 There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 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 231.7602436613 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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 canonical form, NReq=19626819. 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) = -234.554468961 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0088 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 canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-01 1.51D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.66D-02 4.53D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D-04 3.08D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.59D-07 8.07D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-10 1.95D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.65D-14 6.09D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 248 with 51 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 -- -10.18064 -10.18064 -10.18063 -10.18062 -10.16428 Alpha occ. eigenvalues -- -10.16427 -0.80947 -0.75412 -0.69867 -0.63358 Alpha occ. eigenvalues -- -0.55681 -0.54559 -0.47459 -0.45426 -0.43562 Alpha occ. eigenvalues -- -0.40537 -0.37428 -0.36277 -0.35923 -0.35145 Alpha occ. eigenvalues -- -0.33795 -0.25144 -0.19863 Alpha virt. eigenvalues -- 0.00314 0.05041 0.11105 0.11487 0.13349 Alpha virt. eigenvalues -- 0.14414 0.15287 0.15850 0.19326 0.19532 Alpha virt. eigenvalues -- 0.20366 0.20556 0.22949 0.31506 0.32010 Alpha virt. eigenvalues -- 0.36211 0.36528 0.50414 0.50719 0.51345 Alpha virt. eigenvalues -- 0.52545 0.57458 0.57526 0.60769 0.63211 Alpha virt. eigenvalues -- 0.63415 0.65707 0.67288 0.73333 0.75330 Alpha virt. eigenvalues -- 0.80034 0.81748 0.82565 0.85337 0.87110 Alpha virt. eigenvalues -- 0.87620 0.88490 0.91303 0.95033 0.95385 Alpha virt. eigenvalues -- 0.96031 0.97171 0.99105 1.07666 1.17184 Alpha virt. eigenvalues -- 1.18932 1.22737 1.23588 1.38005 1.39788 Alpha virt. eigenvalues -- 1.41905 1.54300 1.56241 1.56328 1.73334 Alpha virt. eigenvalues -- 1.74434 1.74775 1.79715 1.81797 1.90161 Alpha virt. eigenvalues -- 1.99382 2.02593 2.04830 2.07419 2.08759 Alpha virt. eigenvalues -- 2.10251 2.24496 2.27063 2.27313 2.27766 Alpha virt. eigenvalues -- 2.30197 2.31000 2.33057 2.50894 2.54260 Alpha virt. eigenvalues -- 2.60300 2.60517 2.77895 2.81349 2.86798 Alpha virt. eigenvalues -- 2.89752 4.17400 4.27040 4.28240 4.41851 Alpha virt. eigenvalues -- 4.42269 4.51021 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18064 -10.18064 -10.18063 -10.18062 -10.16428 1 1 C 1S 0.31718 0.68642 0.09545 -0.63629 0.01046 2 2S 0.01568 0.03440 0.00544 -0.03266 0.00043 3 2PX 0.00007 0.00024 0.00004 -0.00009 -0.00025 4 2PY 0.00006 -0.00004 -0.00011 0.00006 -0.00009 5 2PZ 0.00002 0.00006 -0.00006 -0.00003 0.00011 6 3S -0.00454 -0.01111 -0.00482 0.01431 -0.00123 7 3PX 0.00015 0.00040 -0.00077 0.00206 0.00099 8 3PY 0.00020 0.00121 0.00144 -0.00074 0.00008 9 3PZ 0.00000 -0.00042 -0.00010 0.00076 -0.00064 10 4XX -0.00302 -0.00638 -0.00079 0.00602 -0.00008 11 4YY -0.00283 -0.00624 -0.00077 0.00546 -0.00002 12 4ZZ -0.00294 -0.00625 -0.00072 0.00557 -0.00014 13 4XY 0.00003 0.00001 0.00005 -0.00004 0.00003 14 4XZ -0.00008 -0.00006 0.00000 0.00015 -0.00006 15 4YZ -0.00002 0.00000 0.00005 -0.00002 -0.00011 16 2 C 1S 0.01749 0.00595 -0.00926 -0.01346 -0.57608 17 2S 0.00027 0.00008 -0.00046 -0.00066 -0.02890 18 2PX -0.00010 -0.00004 0.00000 0.00000 -0.00032 19 2PY 0.00011 -0.00030 -0.00006 0.00005 0.00000 20 2PZ 0.00016 0.00005 -0.00007 -0.00011 -0.00004 21 3S 0.00552 0.00193 -0.00140 -0.00210 0.00807 22 3PX 0.00090 0.00031 -0.00025 -0.00037 0.00038 23 3PY -0.00102 0.00278 0.00222 -0.00163 0.00000 24 3PZ -0.00087 -0.00031 0.00015 0.00023 0.00036 25 4XX -0.00032 -0.00011 0.00011 0.00016 0.00548 26 4YY -0.00059 -0.00021 0.00021 0.00031 0.00524 27 4ZZ -0.00042 -0.00015 0.00006 0.00009 0.00529 28 4XY 0.00001 -0.00002 -0.00001 0.00001 0.00000 29 4XZ 0.00004 0.00001 -0.00002 -0.00002 0.00011 30 4YZ -0.00002 0.00006 0.00012 -0.00008 0.00000 31 3 H 1S -0.00010 -0.00015 0.00004 -0.00006 0.00007 32 2S 0.00093 0.00154 -0.00011 -0.00192 0.00048 33 4 H 1S -0.00008 -0.00014 0.00024 -0.00016 -0.00012 34 2S 0.00083 0.00186 0.00057 -0.00197 -0.00018 35 5 C 1S 0.69435 -0.34202 -0.61132 -0.11378 0.01045 36 2S 0.03465 -0.01728 -0.03158 -0.00534 0.00043 37 2PX 0.00021 -0.00014 -0.00009 0.00001 -0.00025 38 2PY -0.00001 -0.00007 -0.00009 0.00009 0.00009 39 2PZ 0.00005 -0.00003 0.00000 -0.00006 0.00011 40 3S -0.01089 0.00593 0.01478 0.00009 -0.00123 41 3PX 0.00032 -0.00019 0.00221 -0.00003 0.00099 42 3PY -0.00095 0.00079 0.00115 -0.00113 -0.00008 43 3PZ -0.00028 0.00034 0.00074 0.00016 -0.00064 44 4XX -0.00651 0.00314 0.00575 0.00118 -0.00008 45 4YY -0.00627 0.00313 0.00522 0.00101 -0.00002 46 4ZZ -0.00636 0.00308 0.00530 0.00110 -0.00014 47 4XY -0.00004 -0.00001 0.00006 -0.00003 -0.00003 48 4XZ -0.00010 0.00000 0.00014 0.00005 -0.00006 49 4YZ 0.00001 0.00002 0.00003 -0.00004 0.00011 50 6 H 1S -0.00013 -0.00004 0.00008 0.00012 0.00016 51 2S -0.00010 -0.00004 -0.00014 -0.00020 -0.00169 52 7 H 1S -0.00014 0.00006 -0.00024 0.00017 -0.00012 53 2S 0.00187 -0.00095 -0.00199 -0.00010 -0.00018 54 8 H 1S -0.00017 0.00005 -0.00008 0.00002 0.00007 55 2S 0.00174 -0.00065 -0.00172 -0.00073 0.00048 56 9 C 1S 0.28265 0.57754 -0.14062 0.74332 -0.01457 57 2S 0.01400 0.02874 -0.00772 0.03800 -0.00076 58 2PX -0.00008 -0.00022 0.00007 -0.00013 -0.00023 59 2PY 0.00004 -0.00002 0.00012 -0.00006 0.00016 60 2PZ -0.00001 -0.00006 -0.00005 -0.00004 0.00012 61 3S -0.00422 -0.00833 0.00555 -0.01594 0.00281 62 3PX -0.00018 -0.00078 -0.00071 0.00197 0.00098 63 3PY 0.00039 0.00087 -0.00155 0.00090 -0.00091 64 3PZ -0.00004 0.00030 -0.00015 0.00081 -0.00058 65 4XX -0.00267 -0.00537 0.00120 -0.00702 0.00004 66 4YY -0.00253 -0.00531 0.00119 -0.00643 -0.00002 67 4ZZ -0.00262 -0.00531 0.00112 -0.00655 0.00012 68 4XY -0.00004 0.00000 0.00004 -0.00005 0.00008 69 4XZ -0.00006 -0.00004 0.00000 -0.00017 0.00008 70 4YZ 0.00001 0.00001 0.00005 -0.00001 -0.00013 71 10 C 1S 0.01462 0.00559 0.01112 0.01549 0.80820 72 2S 0.00014 0.00007 0.00049 0.00069 0.04062 73 2PX 0.00010 0.00004 0.00001 0.00001 -0.00043 74 2PY 0.00010 -0.00027 0.00012 -0.00008 0.00000 75 2PZ -0.00013 -0.00005 -0.00009 -0.00012 -0.00004 76 3S 0.00504 0.00187 0.00202 0.00276 -0.01264 77 3PX -0.00082 -0.00030 -0.00035 -0.00048 0.00114 78 3PY -0.00074 0.00217 -0.00274 0.00188 0.00000 79 3PZ 0.00082 0.00030 0.00025 0.00034 -0.00026 80 4XX -0.00029 -0.00011 -0.00014 -0.00020 -0.00768 81 4YY -0.00053 -0.00020 -0.00027 -0.00038 -0.00732 82 4ZZ -0.00040 -0.00015 -0.00011 -0.00014 -0.00744 83 4XY 0.00000 0.00001 -0.00002 0.00001 0.00000 84 4XZ 0.00004 0.00001 0.00002 0.00003 -0.00012 85 4YZ 0.00001 -0.00003 0.00013 -0.00009 0.00000 86 11 H 1S -0.00010 -0.00016 -0.00003 0.00003 -0.00006 87 2S 0.00076 0.00128 0.00004 0.00217 -0.00028 88 12 H 1S -0.00005 -0.00019 -0.00023 0.00014 0.00002 89 2S 0.00077 0.00149 -0.00069 0.00225 0.00007 90 13 C 1S 0.56794 -0.25305 0.76397 0.12453 -0.01456 91 2S 0.02819 -0.01263 0.03921 0.00586 -0.00076 92 2PX -0.00019 0.00012 -0.00015 0.00002 -0.00023 93 2PY -0.00002 -0.00004 0.00010 -0.00009 -0.00016 94 2PZ -0.00004 0.00004 -0.00002 -0.00006 0.00012 95 3S -0.00816 0.00352 -0.01712 -0.00022 0.00281 96 3PX -0.00068 0.00052 0.00207 -0.00003 0.00098 97 3PY -0.00082 0.00045 -0.00139 0.00114 0.00091 98 3PZ 0.00014 -0.00024 0.00082 0.00013 -0.00058 99 4XX -0.00531 0.00232 -0.00717 -0.00129 0.00004 100 4YY -0.00518 0.00237 -0.00661 -0.00110 -0.00002 101 4ZZ -0.00524 0.00232 -0.00670 -0.00121 0.00012 102 4XY 0.00003 0.00002 0.00006 -0.00002 -0.00008 103 4XZ -0.00007 -0.00002 -0.00016 -0.00006 0.00008 104 4YZ -0.00002 -0.00001 0.00003 -0.00004 0.00013 105 14 H 1S -0.00010 -0.00004 -0.00009 -0.00013 -0.00023 106 2S -0.00014 -0.00005 0.00013 0.00018 0.00206 107 15 H 1S -0.00016 0.00011 0.00020 -0.00017 0.00002 108 2S 0.00149 -0.00063 0.00239 0.00013 0.00007 109 16 H 1S -0.00018 0.00006 0.00004 -0.00002 -0.00006 110 2S 0.00136 -0.00046 0.00207 0.00078 -0.00028 6 7 8 9 10 O O O O O Eigenvalues -- -10.16427 -0.80947 -0.75412 -0.69867 -0.63358 1 1 C 1S -0.01435 -0.08416 0.07923 0.10240 0.10146 2 2S -0.00108 0.15714 -0.15139 -0.19600 -0.20345 3 2PX -0.00001 -0.00189 0.04053 -0.00350 0.04962 4 2PY 0.00024 -0.04945 0.05637 -0.01568 -0.01250 5 2PZ -0.00004 0.01587 -0.01722 -0.00725 -0.00086 6 3S 0.00506 0.12949 -0.13026 -0.17916 -0.17988 7 3PX -0.00014 0.00460 0.00556 -0.00765 0.01394 8 3PY -0.00257 -0.01076 0.01287 -0.00988 -0.01710 9 3PZ -0.00007 -0.00019 0.00012 -0.00194 0.00216 10 4XX -0.00009 -0.00455 0.00859 0.00416 0.00952 11 4YY -0.00013 0.00362 -0.00561 0.00218 -0.00052 12 4ZZ -0.00003 -0.00124 0.00052 -0.00099 -0.00281 13 4XY -0.00014 0.00076 -0.00282 0.00111 0.00150 14 4XZ 0.00006 -0.00206 0.00346 0.00239 0.00495 15 4YZ 0.00008 -0.00209 0.00246 -0.00132 -0.00147 16 2 C 1S 0.80824 -0.10290 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0.67860 0.76574 -0.76037 82 4ZZ -0.00009 -0.00023 -0.50694 -0.47971 -0.82114 83 4XY -0.43247 -0.53687 0.00020 0.00002 0.00001 84 4XZ -0.00011 -0.00003 0.19465 0.10310 -0.03591 85 4YZ 0.68365 0.63400 -0.00029 -0.00013 -0.00003 86 11 H 1S 0.03786 0.10980 -0.22575 -0.21018 0.07030 87 2S -0.00813 -0.04974 0.00395 0.02808 -0.26227 88 12 H 1S -0.16213 -0.14455 0.15518 0.13264 0.10901 89 2S -0.05619 -0.11801 0.05264 -0.01198 -0.14240 90 13 C 1S -0.01950 -0.03140 0.01567 0.01570 -0.18132 91 2S 0.28937 0.01859 -0.13126 -0.16925 1.18087 92 2PX 0.06829 0.10892 -0.09059 -0.08575 0.02661 93 2PY 0.29645 0.27303 -0.16005 -0.18993 0.04966 94 2PZ -0.11794 -0.09531 0.11800 0.11894 -0.00614 95 3S 0.44505 1.19420 -0.32944 -0.47528 0.39504 96 3PX 0.37074 0.31499 -0.00257 -0.20208 0.04387 97 3PY 0.31874 0.54079 -0.21628 -0.42448 -0.20492 98 3PZ -0.25958 -0.59716 -0.15666 -0.03596 -0.07412 99 4XX -0.17737 -0.17291 -0.02126 0.06541 -0.68686 100 4YY 0.44433 0.48077 0.19782 0.08628 -0.69738 101 4ZZ -0.29112 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0.00000 0.00003 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S -0.00247 -0.00006 -0.00119 0.00004 0.00000 87 2S -0.00703 -0.00045 -0.00587 0.00021 -0.00005 88 12 H 1S -0.00201 0.00034 -0.00199 -0.00187 0.00000 89 2S -0.00484 0.00006 -0.00378 -0.00710 0.00007 90 13 C 1S 0.00008 -0.00057 -0.00089 -0.00001 0.00001 91 2S 0.00387 0.00577 0.01394 0.00073 -0.00028 92 2PX 0.00272 0.02295 0.00391 0.00282 0.00004 93 2PY 0.02211 0.00254 0.00477 0.00257 -0.00042 94 2PZ 0.00432 0.00222 0.00558 0.00104 -0.00006 95 3S -0.00569 0.01024 0.01199 0.00128 -0.00039 96 3PX 0.00222 0.04646 0.00310 0.00319 -0.00034 97 3PY 0.01620 -0.00221 -0.00137 0.00410 -0.00046 98 3PZ 0.00198 0.00223 0.00348 0.00374 0.00008 99 4XX -0.00030 -0.00066 -0.00031 0.00030 0.00000 100 4YY 0.00120 0.00023 -0.00015 0.00039 -0.00004 101 4ZZ -0.00066 0.00040 -0.00075 -0.00043 0.00001 102 4XY 0.00025 0.00064 0.00004 0.00006 0.00001 103 4XZ 0.00003 0.00007 0.00003 0.00003 0.00000 104 4YZ 0.00035 0.00013 0.00004 0.00032 -0.00001 105 14 H 1S 0.04549 0.00362 0.00000 0.03888 -0.00073 106 2S 0.03583 0.00148 0.00000 0.03911 -0.00035 107 15 H 1S -0.00201 0.00034 -0.00199 -0.00187 0.00000 108 2S -0.00484 0.00006 -0.00378 -0.00710 0.00007 109 16 H 1S -0.00247 -0.00006 -0.00119 0.00004 0.00000 110 2S -0.00703 -0.00045 -0.00587 0.00021 -0.00005 81 82 83 84 85 81 4YY 0.00136 82 4ZZ -0.00029 0.00172 83 4XY 0.00000 0.00000 0.00094 84 4XZ 0.00000 0.00000 0.00000 0.00044 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00078 86 11 H 1S 0.00015 -0.00001 0.00000 0.00000 0.00000 87 2S 0.00085 -0.00027 -0.00003 0.00000 -0.00002 88 12 H 1S -0.00002 0.00007 0.00000 0.00002 0.00008 89 2S -0.00051 0.00096 -0.00002 0.00007 0.00020 90 13 C 1S -0.00013 0.00001 -0.00006 -0.00001 -0.00009 91 2S 0.00178 -0.00051 0.00065 0.00005 0.00094 92 2PX 0.00077 -0.00016 0.00052 0.00008 0.00032 93 2PY -0.00122 -0.00073 0.00111 0.00024 0.00134 94 2PZ 0.00125 -0.00003 0.00039 0.00004 0.00025 95 3S 0.00269 -0.00163 0.00035 0.00000 0.00039 96 3PX 0.00044 -0.00013 0.00060 0.00009 0.00010 97 3PY -0.00049 -0.00090 0.00007 0.00001 0.00008 98 3PZ 0.00054 -0.00040 0.00010 0.00004 0.00026 99 4XX -0.00005 0.00001 0.00000 0.00000 -0.00004 100 4YY 0.00014 -0.00016 -0.00006 -0.00002 -0.00009 101 4ZZ -0.00012 0.00004 -0.00001 0.00000 0.00000 102 4XY -0.00005 0.00001 -0.00002 -0.00001 0.00003 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ -0.00013 0.00000 0.00003 -0.00001 -0.00001 105 14 H 1S -0.00135 0.00631 0.00000 0.00159 0.00000 106 2S -0.00365 0.00636 0.00000 0.00028 0.00000 107 15 H 1S -0.00002 0.00007 0.00000 0.00002 0.00008 108 2S -0.00051 0.00096 -0.00002 0.00007 0.00020 109 16 H 1S 0.00015 -0.00001 0.00000 0.00000 0.00000 110 2S 0.00085 -0.00027 -0.00003 0.00000 -0.00002 86 87 88 89 90 86 11 H 1S 0.21583 87 2S 0.10813 0.14254 88 12 H 1S -0.00055 -0.00849 0.21625 89 2S -0.00835 -0.02504 0.10722 0.14112 90 13 C 1S 0.00000 0.00000 0.00000 0.00002 2.05466 91 2S 0.00000 0.00016 -0.00001 -0.00040 -0.01334 92 2PX 0.00000 0.00000 0.00000 0.00009 0.00000 93 2PY 0.00000 0.00052 -0.00002 -0.00111 0.00000 94 2PZ 0.00000 0.00001 0.00000 0.00016 0.00000 95 3S 0.00014 0.00191 -0.00047 -0.00315 -0.03495 96 3PX 0.00000 0.00006 0.00009 0.00040 0.00000 97 3PY 0.00019 0.00272 -0.00066 -0.00341 0.00000 98 3PZ 0.00002 0.00012 -0.00030 -0.00045 0.00000 99 4XX 0.00000 0.00000 0.00000 0.00001 -0.00094 100 4YY 0.00000 -0.00003 0.00000 -0.00011 -0.00142 101 4ZZ 0.00000 0.00000 0.00000 0.00007 -0.00150 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00002 -0.00115 0.00000 0.00047 0.00000 106 2S -0.00103 -0.00537 0.00043 0.00509 0.00024 107 15 H 1S 0.00000 0.00000 0.00000 0.00043 -0.00210 108 2S 0.00000 -0.00010 0.00043 0.00446 -0.00100 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00204 110 2S 0.00000 -0.00022 0.00000 -0.00010 -0.00089 91 92 93 94 95 91 2S 0.31846 92 2PX 0.00000 0.32660 93 2PY 0.00000 0.00000 0.42092 94 2PZ 0.00000 0.00000 0.00000 0.40885 95 3S 0.24011 0.00000 0.00000 0.00000 0.30120 96 3PX 0.00000 0.12073 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.09296 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.09514 0.00000 99 4XX -0.00997 0.00000 0.00000 0.00000 -0.00783 100 4YY 0.00010 0.00000 0.00000 0.00000 0.00033 101 4ZZ 0.00117 0.00000 0.00000 0.00000 0.00172 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00023 -0.00016 -0.00026 -0.00036 -0.00415 106 2S -0.00380 -0.00206 -0.00338 -0.00527 -0.01434 107 15 H 1S 0.03313 0.00259 0.00034 0.09764 0.04221 108 2S 0.01543 0.00161 0.00014 0.05834 0.01799 109 16 H 1S 0.03224 0.00876 0.07357 0.01867 0.03594 110 2S 0.01372 0.00635 0.04410 0.01142 0.00835 96 97 98 99 100 96 3PX 0.14562 97 3PY 0.00000 0.06824 98 3PZ 0.00000 0.00000 0.07350 99 4XX 0.00000 0.00000 0.00000 0.00144 100 4YY 0.00000 0.00000 0.00000 -0.00001 0.00130 101 4ZZ 0.00000 0.00000 0.00000 -0.00011 -0.00028 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00116 -0.00251 -0.00122 0.00001 -0.00003 106 2S -0.00419 -0.00733 -0.00558 0.00010 -0.00062 107 15 H 1S 0.00128 0.00038 0.05199 -0.00101 -0.00123 108 2S 0.00093 0.00027 0.04875 -0.00146 -0.00345 109 16 H 1S 0.00498 0.04031 0.00842 -0.00071 0.00349 110 2S 0.00719 0.03628 0.00745 -0.00039 0.00373 101 102 103 104 105 101 4ZZ 0.00177 102 4XY 0.00000 0.00077 103 4XZ 0.00000 0.00000 0.00027 104 4YZ 0.00000 0.00000 0.00000 0.00087 105 14 H 1S 0.00007 0.00001 0.00002 0.00006 0.21824 106 2S 0.00098 0.00000 0.00007 0.00019 0.11706 107 15 H 1S 0.00755 0.00000 0.00024 0.00010 0.00000 108 2S 0.00632 0.00000 0.00003 0.00003 0.00047 109 16 H 1S -0.00097 0.00130 0.00021 0.00233 -0.00002 110 2S -0.00233 0.00023 0.00002 0.00048 -0.00115 106 107 108 109 110 106 2S 0.16545 107 15 H 1S 0.00043 0.21625 108 2S 0.00509 0.10722 0.14112 109 16 H 1S -0.00103 -0.00055 -0.00835 0.21583 110 2S -0.00537 -0.00850 -0.02504 0.10813 0.14256 Gross orbital populations: 1 1 1 C 1S 1.99228 2 2S 0.69894 3 2PX 0.56926 4 2PY 0.75426 5 2PZ 0.72658 6 3S 0.61969 7 3PX 0.38507 8 3PY 0.26884 9 3PZ 0.30463 10 4XX -0.01691 11 4YY 0.00678 12 4ZZ 0.01011 13 4XY 0.00611 14 4XZ 0.00214 15 4YZ 0.00739 16 2 C 1S 1.99195 17 2S 0.70400 18 2PX 0.62056 19 2PY 0.75354 20 2PZ 0.71585 21 3S 0.47903 22 3PX 0.38547 23 3PY 0.14674 24 3PZ 0.23217 25 4XX -0.01901 26 4YY -0.00021 27 4ZZ 0.00594 28 4XY 0.00887 29 4XZ 0.00352 30 4YZ 0.00823 31 3 H 1S 0.53421 32 2S 0.32078 33 4 H 1S 0.53514 34 2S 0.31376 35 5 C 1S 1.99228 36 2S 0.69893 37 2PX 0.56927 38 2PY 0.75424 39 2PZ 0.72658 40 3S 0.61970 41 3PX 0.38505 42 3PY 0.26885 43 3PZ 0.30463 44 4XX -0.01690 45 4YY 0.00678 46 4ZZ 0.01011 47 4XY 0.00611 48 4XZ 0.00214 49 4YZ 0.00739 50 6 H 1S 0.53788 51 2S 0.34737 52 7 H 1S 0.53514 53 2S 0.31375 54 8 H 1S 0.53421 55 2S 0.32079 56 9 C 1S 1.99228 57 2S 0.69893 58 2PX 0.56928 59 2PY 0.75426 60 2PZ 0.72656 61 3S 0.61968 62 3PX 0.38505 63 3PY 0.26885 64 3PZ 0.30464 65 4XX -0.01690 66 4YY 0.00678 67 4ZZ 0.01011 68 4XY 0.00611 69 4XZ 0.00215 70 4YZ 0.00739 71 10 C 1S 1.99195 72 2S 0.70400 73 2PX 0.62058 74 2PY 0.75355 75 2PZ 0.71581 76 3S 0.47901 77 3PX 0.38542 78 3PY 0.14674 79 3PZ 0.23225 80 4XX -0.01900 81 4YY -0.00021 82 4ZZ 0.00593 83 4XY 0.00887 84 4XZ 0.00353 85 4YZ 0.00823 86 11 H 1S 0.53421 87 2S 0.32079 88 12 H 1S 0.53514 89 2S 0.31375 90 13 C 1S 1.99228 91 2S 0.69892 92 2PX 0.56929 93 2PY 0.75424 94 2PZ 0.72656 95 3S 0.61969 96 3PX 0.38503 97 3PY 0.26887 98 3PZ 0.30464 99 4XX -0.01690 100 4YY 0.00677 101 4ZZ 0.01011 102 4XY 0.00611 103 4XZ 0.00215 104 4YZ 0.00739 105 14 H 1S 0.53788 106 2S 0.34737 107 15 H 1S 0.53514 108 2S 0.31375 109 16 H 1S 0.53421 110 2S 0.32080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088275 0.566720 0.362203 0.377038 -0.046246 -0.054913 2 C 0.566720 4.786351 -0.028271 -0.033455 0.566633 0.379948 3 H 0.362203 -0.028271 0.574623 -0.042441 0.005826 -0.007556 4 H 0.377038 -0.033455 -0.042441 0.571790 -0.009278 0.005999 5 C -0.046246 0.566633 0.005826 -0.009278 5.088262 -0.054913 6 H -0.054913 0.379948 -0.007556 0.005999 -0.054913 0.617822 7 H -0.009276 -0.033451 -0.000096 0.005323 0.377038 0.005998 8 H 0.005826 -0.028273 -0.000231 -0.000096 0.362201 -0.007557 9 C 0.137317 -0.038323 -0.008708 -0.020621 -0.023396 -0.001124 10 C -0.038315 -0.052442 0.001937 -0.006977 -0.038318 -0.000374 11 H -0.008699 0.001938 -0.000773 -0.002026 0.000595 -0.000045 12 H -0.020636 -0.006984 -0.002028 0.002259 -0.000205 0.001552 13 C -0.023396 -0.038325 0.000595 -0.000205 0.137420 -0.001123 14 H -0.001123 -0.000374 -0.000045 0.001550 -0.001121 0.000027 15 H -0.000205 -0.006983 -0.000044 0.000080 -0.020639 0.001551 16 H 0.000595 0.001939 -0.000002 -0.000044 -0.008702 -0.000045 7 8 9 10 11 12 1 C -0.009276 0.005826 0.137317 -0.038315 -0.008699 -0.020636 2 C -0.033451 -0.028273 -0.038323 -0.052442 0.001938 -0.006984 3 H -0.000096 -0.000231 -0.008708 0.001937 -0.000773 -0.002028 4 H 0.005323 -0.000096 -0.020621 -0.006977 -0.002026 0.002259 5 C 0.377038 0.362201 -0.023396 -0.038318 0.000595 -0.000205 6 H 0.005998 -0.007557 -0.001124 -0.000374 -0.000045 0.001552 7 H 0.571789 -0.042440 -0.000204 -0.006976 -0.000044 0.000080 8 H -0.042440 0.574638 0.000595 0.001938 -0.000002 -0.000044 9 C -0.000204 0.000595 5.088260 0.566728 0.362199 0.377045 10 C -0.006976 0.001938 0.566728 4.786318 -0.028270 -0.033455 11 H -0.000044 -0.000002 0.362199 -0.028270 0.574625 -0.042443 12 H 0.000080 -0.000044 0.377045 -0.033455 -0.042443 0.571800 13 C -0.020628 -0.008712 -0.046248 0.566632 0.005825 -0.009274 14 H 0.001550 -0.000045 -0.054911 0.379946 -0.007558 0.005999 15 H 0.002259 -0.002028 -0.009271 -0.033447 -0.000096 0.005319 16 H -0.002026 -0.000772 0.005826 -0.028273 -0.000231 -0.000096 13 14 15 16 1 C -0.023396 -0.001123 -0.000205 0.000595 2 C -0.038325 -0.000374 -0.006983 0.001939 3 H 0.000595 -0.000045 -0.000044 -0.000002 4 H -0.000205 0.001550 0.000080 -0.000044 5 C 0.137420 -0.001121 -0.020639 -0.008702 6 H -0.001123 0.000027 0.001551 -0.000045 7 H -0.020628 0.001550 0.002259 -0.002026 8 H -0.008712 -0.000045 -0.002028 -0.000772 9 C -0.046248 -0.054911 -0.009271 0.005826 10 C 0.566632 0.379946 -0.033447 -0.028273 11 H 0.005825 -0.007558 -0.000096 -0.000231 12 H -0.009274 0.005999 0.005319 -0.000096 13 C 5.088277 -0.054911 0.377044 0.362195 14 H -0.054911 0.617824 0.005998 -0.007560 15 H 0.377044 0.005998 0.571800 -0.042447 16 H 0.362195 -0.007560 -0.042447 0.574651 Mulliken charges: 1 1 C -0.335164 2 C -0.036647 3 H 0.145012 4 H 0.151104 5 C -0.335156 6 H 0.114751 7 H 0.151105 8 H 0.145004 9 C -0.335162 10 C -0.036651 11 H 0.145005 12 H 0.151111 13 C -0.335168 14 H 0.114755 15 H 0.151109 16 H 0.144993 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039048 2 C 0.078104 5 C -0.039047 9 C -0.039046 10 C 0.078103 13 C -0.039066 APT charges: 1 1 C -0.870105 2 C -0.409413 3 H 0.496862 4 H 0.367179 5 C -0.870205 6 H 0.421603 7 H 0.367228 8 H 0.496862 9 C -0.870075 10 C -0.409512 11 H 0.496872 12 H 0.367148 13 C -0.870248 14 H 0.421674 15 H 0.367259 16 H 0.496871 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006064 2 C 0.012189 5 C -0.006115 9 C -0.006055 10 C 0.012161 13 C -0.006118 Electronic spatial extent (au): = 567.5862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2006 YY= -35.4644 ZZ= -36.1374 XY= -0.0008 XZ= -1.7059 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2665 YY= 2.4697 ZZ= 1.7967 XY= -0.0008 XZ= -1.7059 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0029 YYY= 0.0034 ZZZ= 0.0001 XYY= -0.0001 XXY= -0.0018 XXZ= -0.0021 XZZ= -0.0011 YZZ= -0.0007 YYZ= 0.0005 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7186 YYYY= -312.4225 ZZZZ= -90.7526 XXXY= -0.0054 XXXZ= -10.3633 YYYX= -0.0011 YYYZ= -0.0019 ZZZX= -1.5162 ZZZY= -0.0005 XXYY= -110.9309 XXZZ= -72.9738 YYZZ= -69.1430 XXYZ= -0.0006 YYXZ= -3.5252 ZZXY= -0.0006 N-N= 2.317602436613D+02 E-N=-1.005915886547D+03 KE= 2.325128609581D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.180640 15.881206 2 O -10.180636 15.881950 3 O -10.180625 15.886263 4 O -10.180622 15.885053 5 O -10.164277 15.880218 6 O -10.164275 15.880918 7 O -0.809469 1.393051 8 O -0.754122 1.598178 9 O -0.698665 1.366781 10 O -0.633583 1.516082 11 O -0.556812 1.296603 12 O -0.545593 1.146054 13 O -0.474593 0.959614 14 O -0.454257 1.110178 15 O -0.435620 1.057893 16 O -0.405368 1.310435 17 O -0.374275 1.143968 18 O -0.362768 0.990839 19 O -0.359233 1.155969 20 O -0.351451 1.357105 21 O -0.337945 1.139577 22 O -0.251444 1.143089 23 O -0.198632 1.275408 24 V 0.003144 1.292165 25 V 0.050410 1.651164 26 V 0.111051 0.906798 27 V 0.114869 0.992232 28 V 0.133495 0.976228 29 V 0.144142 1.435580 30 V 0.152869 0.927513 31 V 0.158503 0.957528 32 V 0.193264 1.146095 33 V 0.195322 0.974548 34 V 0.203657 0.975634 35 V 0.205562 1.123065 36 V 0.229485 1.168092 37 V 0.315059 1.209987 38 V 0.320098 1.410686 39 V 0.362112 1.252945 40 V 0.365280 1.338456 41 V 0.504141 1.809474 42 V 0.507186 1.523882 43 V 0.513454 1.530445 44 V 0.525445 1.854395 45 V 0.574579 2.023336 46 V 0.575261 1.903626 47 V 0.607689 1.959454 48 V 0.632113 2.088805 49 V 0.634149 1.785007 50 V 0.657068 2.350786 51 V 0.672882 2.400728 52 V 0.733330 2.011111 53 V 0.753302 2.819189 54 V 0.800337 2.581349 55 V 0.817481 2.690493 56 V 0.825649 2.715673 57 V 0.853369 2.855214 58 V 0.871103 2.806857 59 V 0.876200 2.989906 60 V 0.884903 2.619245 61 V 0.913034 2.571460 62 V 0.950330 2.668355 63 V 0.953847 2.726433 64 V 0.960307 2.237483 65 V 0.971705 2.627674 66 V 0.991054 2.652933 67 V 1.076655 2.397329 68 V 1.171837 2.366066 69 V 1.189320 2.430818 70 V 1.227372 2.274677 71 V 1.235879 2.610405 72 V 1.380049 2.261503 73 V 1.397880 2.576563 74 V 1.419053 2.600019 75 V 1.542995 2.797506 76 V 1.562413 2.692197 77 V 1.563281 2.695420 78 V 1.733343 2.923207 79 V 1.744339 2.914013 80 V 1.747749 2.967357 81 V 1.797150 2.986463 82 V 1.817969 2.909951 83 V 1.901612 3.102272 84 V 1.993821 3.228509 85 V 2.025932 3.378916 86 V 2.048303 3.273490 87 V 2.074187 3.432945 88 V 2.087590 3.417949 89 V 2.102508 3.440467 90 V 2.244960 3.461097 91 V 2.270632 3.600532 92 V 2.273133 3.711525 93 V 2.277657 3.586226 94 V 2.301972 3.614087 95 V 2.309995 3.662047 96 V 2.330574 3.800421 97 V 2.508940 3.798318 98 V 2.542601 4.219879 99 V 2.603000 4.136289 100 V 2.605173 3.945919 101 V 2.778952 4.685293 102 V 2.813488 4.646804 103 V 2.867978 4.490603 104 V 2.897523 4.556380 105 V 4.174001 10.191628 106 V 4.270405 10.240398 107 V 4.282397 10.532601 108 V 4.418507 10.753086 109 V 4.422686 10.114833 110 V 4.510207 10.275335 Total kinetic energy from orbitals= 2.325128609581D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.986 0.000 120.963 -11.612 -0.002 77.540 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005818953 -0.002159964 0.004180772 2 6 0.009011907 0.000002965 -0.004139978 3 1 0.003747023 -0.008019406 0.002746982 4 1 -0.000708741 -0.001047747 -0.009241948 5 6 -0.005840478 0.002167461 0.004204473 6 1 0.002585605 -0.000002515 0.009832644 7 1 -0.000705652 0.001039966 -0.009251157 8 1 0.003736681 0.008021255 0.002744976 9 6 0.005824715 -0.002158905 -0.004188399 10 6 -0.009013976 0.000002656 0.004134416 11 1 -0.003742877 -0.008016784 -0.002743453 12 1 0.000701690 -0.001047977 0.009250281 13 6 0.005832925 0.002166395 -0.004204844 14 1 -0.002581370 -0.000004153 -0.009829597 15 1 0.000703525 0.001032854 0.009252251 16 1 -0.003732025 0.008023901 -0.002747421 ------------------------------------------------------------------- Cartesian Forces: Max 0.009832644 RMS 0.005244579 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012664710 RMS 0.004220587 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 --- -0.03856 0.00490 0.00821 0.00998 0.01195 Eigenvalues --- 0.01536 0.02509 0.02618 0.03857 0.03978 Eigenvalues --- 0.04160 0.04305 0.05333 0.05412 0.05421 Eigenvalues --- 0.05606 0.05684 0.05846 0.06158 0.06830 Eigenvalues --- 0.06984 0.07277 0.08291 0.10892 0.11935 Eigenvalues --- 0.13777 0.14647 0.15278 0.37526 0.37939 Eigenvalues --- 0.38061 0.38169 0.38195 0.38308 0.38315 Eigenvalues --- 0.38601 0.38673 0.38734 0.38942 0.45591 Eigenvalues --- 0.49278 0.51987 Eigenvectors required to have negative eigenvalues: R9 R4 D1 D17 D33 1 0.56471 -0.56460 -0.11324 -0.11324 -0.11320 D39 D2 D20 D34 D42 1 -0.11315 -0.11034 -0.11033 -0.11030 -0.11026 RFO step: Lambda0=5.998976652D-09 Lambda=-4.49319686D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01622173 RMS(Int)= 0.00045595 Iteration 2 RMS(Cart)= 0.00033290 RMS(Int)= 0.00027460 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62529 0.01266 0.00000 0.02843 0.02843 2.65372 R2 2.03332 0.00915 0.00000 0.02416 0.02416 2.05748 R3 2.03002 0.00929 0.00000 0.02478 0.02478 2.05480 R4 3.81817 0.00278 0.00000 -0.04507 -0.04507 3.77311 R5 2.62537 0.01266 0.00000 0.02835 0.02835 2.65373 R6 2.03306 0.01011 0.00000 0.02610 0.02610 2.05915 R7 2.03000 0.00930 0.00000 0.02479 0.02479 2.05480 R8 2.03334 0.00914 0.00000 0.02414 0.02414 2.05748 R9 3.81793 0.00275 0.00000 -0.04479 -0.04479 3.77313 R10 2.62528 0.01266 0.00000 0.02844 0.02844 2.65372 R11 2.03334 0.00914 0.00000 0.02414 0.02414 2.05748 R12 2.03000 0.00930 0.00000 0.02480 0.02480 2.05480 R13 2.62538 0.01266 0.00000 0.02835 0.02835 2.65373 R14 2.03307 0.01010 0.00000 0.02609 0.02609 2.05915 R15 2.03000 0.00930 0.00000 0.02480 0.02480 2.05480 R16 2.03334 0.00915 0.00000 0.02414 0.02414 2.05748 A1 2.07717 0.00005 0.00000 -0.00695 -0.00766 2.06952 A2 2.07467 -0.00031 0.00000 -0.01057 -0.01109 2.06358 A3 1.77762 0.00058 0.00000 0.02116 0.02115 1.79877 A4 1.98653 -0.00042 0.00000 -0.01486 -0.01540 1.97114 A5 1.75510 0.00087 0.00000 0.02445 0.02443 1.77954 A6 1.68325 -0.00027 0.00000 0.01167 0.01180 1.69505 A7 2.10306 0.00018 0.00000 -0.00429 -0.00494 2.09812 A8 2.06288 -0.00026 0.00000 -0.00641 -0.00678 2.05610 A9 2.06280 -0.00025 0.00000 -0.00633 -0.00670 2.05609 A10 2.07476 -0.00032 0.00000 -0.01064 -0.01116 2.06360 A11 2.07700 0.00005 0.00000 -0.00681 -0.00750 2.06950 A12 1.77767 0.00059 0.00000 0.02112 0.02111 1.79879 A13 1.98647 -0.00041 0.00000 -0.01480 -0.01533 1.97114 A14 1.68331 -0.00027 0.00000 0.01160 0.01173 1.69503 A15 1.75527 0.00086 0.00000 0.02429 0.02427 1.77954 A16 1.77767 0.00058 0.00000 0.02111 0.02110 1.79878 A17 1.75522 0.00086 0.00000 0.02434 0.02433 1.77955 A18 1.68300 -0.00026 0.00000 0.01190 0.01203 1.69502 A19 2.07713 0.00005 0.00000 -0.00692 -0.00762 2.06951 A20 2.07474 -0.00032 0.00000 -0.01062 -0.01115 2.06359 A21 1.98655 -0.00042 0.00000 -0.01487 -0.01541 1.97114 A22 2.10317 0.00017 0.00000 -0.00438 -0.00503 2.09814 A23 2.06286 -0.00025 0.00000 -0.00639 -0.00676 2.05610 A24 2.06275 -0.00024 0.00000 -0.00628 -0.00666 2.05609 A25 1.77773 0.00059 0.00000 0.02108 0.02107 1.79879 A26 1.68316 -0.00026 0.00000 0.01174 0.01187 1.69503 A27 1.75547 0.00085 0.00000 0.02411 0.02409 1.77956 A28 2.07488 -0.00033 0.00000 -0.01075 -0.01127 2.06361 A29 2.07688 0.00006 0.00000 -0.00671 -0.00740 2.06949 A30 1.98641 -0.00041 0.00000 -0.01475 -0.01528 1.97113 D1 -3.10254 -0.00023 0.00000 -0.00128 -0.00114 -3.10368 D2 -0.31564 -0.00129 0.00000 -0.05604 -0.05583 -0.37147 D3 0.62507 0.00116 0.00000 0.06292 0.06268 0.68776 D4 -2.87121 0.00009 0.00000 0.00817 0.00800 -2.86321 D5 -1.19491 0.00123 0.00000 0.03957 0.03953 -1.15538 D6 1.59199 0.00016 0.00000 -0.01519 -0.01515 1.57683 D7 0.95953 -0.00066 0.00000 -0.01226 -0.01253 0.94700 D8 3.10463 -0.00008 0.00000 -0.00318 -0.00320 3.10142 D9 -1.15832 -0.00040 0.00000 -0.01029 -0.01045 -1.16877 D10 3.10461 -0.00008 0.00000 -0.00316 -0.00319 3.10142 D11 -1.03349 0.00050 0.00000 0.00593 0.00614 -1.02735 D12 0.98676 0.00018 0.00000 -0.00119 -0.00111 0.98565 D13 -1.15831 -0.00040 0.00000 -0.01029 -0.01045 -1.16877 D14 0.98678 0.00018 0.00000 -0.00120 -0.00113 0.98565 D15 3.00702 -0.00013 0.00000 -0.00832 -0.00837 2.99865 D16 -0.62520 -0.00116 0.00000 -0.06284 -0.06260 -0.68780 D17 3.10271 0.00022 0.00000 0.00107 0.00093 3.10364 D18 1.19491 -0.00123 0.00000 -0.03961 -0.03958 1.15534 D19 2.87106 -0.00009 0.00000 -0.00807 -0.00790 2.86317 D20 0.31579 0.00129 0.00000 0.05584 0.05563 0.37142 D21 -1.59201 -0.00016 0.00000 0.01516 0.01512 -1.57688 D22 -0.95945 0.00067 0.00000 0.01228 0.01254 -0.94691 D23 1.15861 0.00039 0.00000 0.01012 0.01028 1.16889 D24 -3.10438 0.00008 0.00000 0.00305 0.00308 -3.10131 D25 1.15852 0.00040 0.00000 0.01021 0.01037 1.16888 D26 -3.00660 0.00013 0.00000 0.00805 0.00810 -2.99850 D27 -0.98642 -0.00019 0.00000 0.00098 0.00090 -0.98552 D28 -3.10442 0.00008 0.00000 0.00309 0.00311 -3.10131 D29 -0.98636 -0.00019 0.00000 0.00093 0.00085 -0.98551 D30 1.03383 -0.00050 0.00000 -0.00614 -0.00635 1.02748 D31 -1.19467 0.00122 0.00000 0.03937 0.03933 -1.15534 D32 1.59238 0.00016 0.00000 -0.01549 -0.01545 1.57693 D33 -3.10246 -0.00023 0.00000 -0.00133 -0.00119 -3.10365 D34 -0.31541 -0.00130 0.00000 -0.05618 -0.05597 -0.37138 D35 0.62507 0.00116 0.00000 0.06295 0.06271 0.68778 D36 -2.87106 0.00009 0.00000 0.00810 0.00793 -2.86314 D37 1.19467 -0.00122 0.00000 -0.03941 -0.03937 1.15529 D38 -0.62535 -0.00116 0.00000 -0.06274 -0.06249 -0.68784 D39 3.10269 0.00022 0.00000 0.00106 0.00093 3.10362 D40 -1.59241 -0.00015 0.00000 0.01546 0.01543 -1.57698 D41 2.87076 -0.00009 0.00000 -0.00787 -0.00769 2.86307 D42 0.31562 0.00129 0.00000 0.05593 0.05573 0.37135 Item Value Threshold Converged? Maximum Force 0.012665 0.000450 NO RMS Force 0.004221 0.000300 NO Maximum Displacement 0.036752 0.001800 NO RMS Displacement 0.016081 0.001200 NO Predicted change in Energy=-2.373668D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966622 -1.217338 -0.250097 2 6 0 1.430009 0.000160 0.274306 3 1 0 1.316274 -2.144976 0.200075 4 1 0 0.827486 -1.294398 -1.325754 5 6 0 0.966369 1.217577 -0.250068 6 1 0 1.818012 0.000191 1.292542 7 1 0 0.827249 1.294668 -1.325724 8 1 0 1.315809 2.145265 0.200165 9 6 0 -0.966352 -1.217560 0.250091 10 6 0 -1.430025 -0.000164 -0.274297 11 1 0 -1.315804 -2.145273 -0.200082 12 1 0 -0.827171 -1.294600 1.325742 13 6 0 -0.966643 1.217372 0.250034 14 1 0 -1.818117 -0.000232 -1.292499 15 1 0 -0.827532 1.294540 1.325685 16 1 0 -1.316306 2.144964 -0.200226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404289 0.000000 3 H 1.088771 2.149431 0.000000 4 H 1.087352 2.144553 1.813987 0.000000 5 C 2.434915 1.404291 3.410545 2.736130 0.000000 6 H 2.141723 1.089656 2.459058 3.084246 2.141721 7 H 2.736160 2.144567 3.794516 2.589066 1.087351 8 H 3.410538 2.149422 4.290241 3.794492 1.088772 9 C 1.996641 2.688118 2.464342 2.388942 3.148882 10 C 2.688125 2.912175 3.516732 2.806592 2.688156 11 H 2.464352 3.516734 2.662322 2.566089 4.064427 12 H 2.388919 2.806561 2.566052 3.125431 3.465688 13 C 3.148882 2.688147 4.064429 3.465688 1.996656 14 H 3.212899 3.606273 4.080700 2.945367 3.212955 15 H 3.465777 2.806655 4.206325 4.058548 2.388933 16 H 4.064397 3.516761 5.049188 4.206170 2.464373 6 7 8 9 10 6 H 0.000000 7 H 3.084250 0.000000 8 H 2.459032 1.813986 0.000000 9 C 3.212834 3.465759 4.064399 0.000000 10 C 3.606207 2.806666 3.516758 1.404289 0.000000 11 H 4.080655 4.206298 5.049188 1.088772 2.149429 12 H 2.945264 4.058533 4.206181 1.087351 2.144556 13 C 3.212889 2.388940 2.464357 2.434932 1.404293 14 H 4.461376 2.945477 4.080771 2.141723 1.089657 15 H 2.945393 3.125423 2.566016 2.736205 2.144574 16 H 4.080730 2.566043 2.662394 3.410545 2.149417 11 12 13 14 15 11 H 0.000000 12 H 1.813986 0.000000 13 C 3.410557 2.736165 0.000000 14 H 2.459044 3.084242 2.141722 0.000000 15 H 3.794560 2.589140 1.087351 3.084247 0.000000 16 H 4.290237 3.794526 1.088772 2.459012 1.813981 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965133 1.217446 -0.255327 2 6 0 -1.431478 -0.000002 0.266566 3 1 0 -1.317122 2.145121 0.192940 4 1 0 -0.820168 1.294485 -1.330215 5 6 0 -0.965131 -1.217469 -0.255285 6 1 0 -1.824988 0.000012 1.282686 7 1 0 -0.820198 -1.294581 -1.330171 8 1 0 -1.317099 -2.145119 0.193055 9 6 0 0.965104 1.217471 0.255319 10 6 0 1.431484 0.000025 -0.266545 11 1 0 1.317084 2.145146 -0.192960 12 1 0 0.820110 1.294531 1.330200 13 6 0 0.965145 -1.217461 0.255275 14 1 0 1.825083 0.000047 -1.282631 15 1 0 0.820205 -1.294609 1.330158 16 1 0 1.317145 -2.145091 -0.193081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5176789 4.0191743 2.4440462 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 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 230.2078510331 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 4.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Cope chairTS Opt+Freq B3LYP631Gd logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000002 0.002834 0.000050 Ang= 0.32 deg. 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 canonical form, NReq=19626819. 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) = -234.556905146 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001308719 -0.000203800 0.000736190 2 6 0.001425607 0.000002230 -0.000806283 3 1 0.000281228 -0.000418104 0.000031166 4 1 0.000136895 -0.000159550 -0.000507681 5 6 -0.001307898 0.000203264 0.000738841 6 1 -0.000119761 -0.000000264 0.000602573 7 1 0.000136754 0.000158087 -0.000508232 8 1 0.000280621 0.000418185 0.000030110 9 6 0.001309500 -0.000202768 -0.000735876 10 6 -0.001427967 0.000002626 0.000804895 11 1 -0.000281608 -0.000417700 -0.000030750 12 1 -0.000136960 -0.000159550 0.000508490 13 6 0.001306350 0.000202210 -0.000737994 14 1 0.000122465 -0.000000241 -0.000603395 15 1 -0.000135830 0.000157258 0.000508113 16 1 -0.000280679 0.000418118 -0.000030164 ------------------------------------------------------------------- Cartesian Forces: Max 0.001427967 RMS 0.000604431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000855566 RMS 0.000268754 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 --- -0.03855 0.00490 0.00872 0.01045 0.01195 Eigenvalues --- 0.01539 0.02509 0.02618 0.03855 0.03976 Eigenvalues --- 0.04158 0.04309 0.05332 0.05409 0.05425 Eigenvalues --- 0.05604 0.05682 0.05845 0.06161 0.06826 Eigenvalues --- 0.06981 0.07274 0.08312 0.10884 0.11915 Eigenvalues --- 0.13764 0.14646 0.15268 0.37523 0.37939 Eigenvalues --- 0.37979 0.38169 0.38195 0.38299 0.38314 Eigenvalues --- 0.38519 0.38601 0.38673 0.38941 0.45587 Eigenvalues --- 0.49277 0.51556 Eigenvectors required to have negative eigenvalues: R9 R4 D17 D1 D33 1 -0.56633 0.56622 0.11125 0.11123 0.11120 D39 D20 D2 D34 D42 1 0.11117 0.10805 0.10804 0.10800 0.10799 RFO step: Lambda0=8.525333217D-12 Lambda=-1.32306971D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00572516 RMS(Int)= 0.00006859 Iteration 2 RMS(Cart)= 0.00004950 RMS(Int)= 0.00004930 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65372 0.00086 0.00000 0.00502 0.00502 2.65875 R2 2.05748 0.00046 0.00000 0.00204 0.00204 2.05951 R3 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R4 3.77311 -0.00027 0.00000 -0.04541 -0.04541 3.72770 R5 2.65373 0.00085 0.00000 0.00502 0.00502 2.65874 R6 2.05915 0.00052 0.00000 0.00178 0.00178 2.06093 R7 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R8 2.05748 0.00046 0.00000 0.00203 0.00203 2.05951 R9 3.77313 -0.00027 0.00000 -0.04542 -0.04542 3.72771 R10 2.65372 0.00086 0.00000 0.00502 0.00503 2.65875 R11 2.05748 0.00046 0.00000 0.00203 0.00203 2.05951 R12 2.05480 0.00050 0.00000 0.00223 0.00223 2.05703 R13 2.65373 0.00085 0.00000 0.00502 0.00502 2.65875 R14 2.05915 0.00052 0.00000 0.00177 0.00177 2.06093 R15 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R16 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 A1 2.06952 0.00002 0.00000 -0.00455 -0.00463 2.06488 A2 2.06358 -0.00007 0.00000 -0.00399 -0.00412 2.05946 A3 1.79877 0.00008 0.00000 0.00854 0.00856 1.80733 A4 1.97114 -0.00009 0.00000 -0.00640 -0.00650 1.96464 A5 1.77954 0.00009 0.00000 0.00646 0.00646 1.78600 A6 1.69505 0.00005 0.00000 0.00910 0.00911 1.70416 A7 2.09812 0.00004 0.00000 -0.00382 -0.00395 2.09417 A8 2.05610 -0.00006 0.00000 -0.00242 -0.00249 2.05361 A9 2.05609 -0.00006 0.00000 -0.00241 -0.00248 2.05361 A10 2.06360 -0.00007 0.00000 -0.00400 -0.00413 2.05947 A11 2.06950 0.00002 0.00000 -0.00454 -0.00462 2.06488 A12 1.79879 0.00008 0.00000 0.00853 0.00855 1.80734 A13 1.97114 -0.00009 0.00000 -0.00640 -0.00650 1.96464 A14 1.69503 0.00005 0.00000 0.00911 0.00912 1.70415 A15 1.77954 0.00009 0.00000 0.00646 0.00646 1.78600 A16 1.79878 0.00008 0.00000 0.00853 0.00855 1.80733 A17 1.77955 0.00009 0.00000 0.00645 0.00645 1.78600 A18 1.69502 0.00005 0.00000 0.00912 0.00913 1.70416 A19 2.06951 0.00002 0.00000 -0.00455 -0.00463 2.06488 A20 2.06359 -0.00007 0.00000 -0.00399 -0.00412 2.05946 A21 1.97114 -0.00009 0.00000 -0.00640 -0.00650 1.96464 A22 2.09814 0.00004 0.00000 -0.00384 -0.00397 2.09417 A23 2.05610 -0.00006 0.00000 -0.00242 -0.00249 2.05361 A24 2.05609 -0.00006 0.00000 -0.00241 -0.00248 2.05361 A25 1.79879 0.00008 0.00000 0.00852 0.00854 1.80734 A26 1.69503 0.00005 0.00000 0.00912 0.00913 1.70415 A27 1.77956 0.00009 0.00000 0.00644 0.00644 1.78600 A28 2.06361 -0.00007 0.00000 -0.00401 -0.00414 2.05947 A29 2.06949 0.00002 0.00000 -0.00453 -0.00461 2.06488 A30 1.97113 -0.00009 0.00000 -0.00639 -0.00649 1.96464 D1 -3.10368 0.00001 0.00000 0.00356 0.00358 -3.10011 D2 -0.37147 -0.00025 0.00000 -0.02013 -0.02009 -0.39156 D3 0.68776 0.00027 0.00000 0.02985 0.02981 0.71756 D4 -2.86321 0.00002 0.00000 0.00617 0.00614 -2.85708 D5 -1.15538 0.00019 0.00000 0.01518 0.01516 -1.14022 D6 1.57683 -0.00007 0.00000 -0.00851 -0.00851 1.56833 D7 0.94700 -0.00012 0.00000 -0.00347 -0.00348 0.94352 D8 3.10142 -0.00003 0.00000 -0.00232 -0.00232 3.09910 D9 -1.16877 -0.00009 0.00000 -0.00483 -0.00485 -1.17361 D10 3.10142 -0.00003 0.00000 -0.00232 -0.00232 3.09910 D11 -1.02735 0.00006 0.00000 -0.00117 -0.00116 -1.02850 D12 0.98565 0.00000 0.00000 -0.00367 -0.00368 0.98197 D13 -1.16877 -0.00008 0.00000 -0.00483 -0.00485 -1.17361 D14 0.98565 0.00000 0.00000 -0.00368 -0.00369 0.98197 D15 2.99865 -0.00005 0.00000 -0.00618 -0.00621 2.99244 D16 -0.68780 -0.00027 0.00000 -0.02982 -0.02978 -0.71757 D17 3.10364 -0.00001 0.00000 -0.00353 -0.00355 3.10009 D18 1.15534 -0.00019 0.00000 -0.01514 -0.01513 1.14021 D19 2.86317 -0.00002 0.00000 -0.00613 -0.00610 2.85706 D20 0.37142 0.00025 0.00000 0.02016 0.02013 0.39155 D21 -1.57688 0.00007 0.00000 0.00855 0.00854 -1.56834 D22 -0.94691 0.00012 0.00000 0.00339 0.00341 -0.94350 D23 1.16889 0.00008 0.00000 0.00473 0.00475 1.17364 D24 -3.10131 0.00003 0.00000 0.00223 0.00223 -3.09907 D25 1.16888 0.00008 0.00000 0.00473 0.00475 1.17364 D26 -2.99850 0.00005 0.00000 0.00606 0.00609 -2.99241 D27 -0.98552 -0.00001 0.00000 0.00357 0.00358 -0.98194 D28 -3.10131 0.00003 0.00000 0.00223 0.00223 -3.09908 D29 -0.98551 -0.00001 0.00000 0.00356 0.00357 -0.98194 D30 1.02748 -0.00006 0.00000 0.00107 0.00105 1.02853 D31 -1.15534 0.00019 0.00000 0.01514 0.01512 -1.14021 D32 1.57693 -0.00007 0.00000 -0.00859 -0.00859 1.56834 D33 -3.10365 0.00001 0.00000 0.00354 0.00356 -3.10010 D34 -0.37138 -0.00025 0.00000 -0.02019 -0.02016 -0.39154 D35 0.68778 0.00027 0.00000 0.02984 0.02979 0.71757 D36 -2.86314 0.00002 0.00000 0.00611 0.00608 -2.85706 D37 1.15529 -0.00019 0.00000 -0.01510 -0.01509 1.14020 D38 -0.68784 -0.00027 0.00000 -0.02979 -0.02974 -0.71758 D39 3.10362 -0.00001 0.00000 -0.00351 -0.00353 3.10009 D40 -1.57698 0.00007 0.00000 0.00863 0.00862 -1.56835 D41 2.86307 -0.00002 0.00000 -0.00605 -0.00602 2.85705 D42 0.37135 0.00025 0.00000 0.02022 0.02018 0.39153 Item Value Threshold Converged? Maximum Force 0.000856 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.022141 0.001800 NO RMS Displacement 0.005718 0.001200 NO Predicted change in Energy=-6.697731D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954921 -1.218254 -0.247338 2 6 0 1.429825 0.000173 0.271706 3 1 0 1.311657 -2.145212 0.201280 4 1 0 0.825244 -1.298656 -1.325123 5 6 0 0.954652 1.218491 -0.247342 6 1 0 1.814372 0.000217 1.292256 7 1 0 0.824967 1.298867 -1.325128 8 1 0 1.311177 2.145528 0.201281 9 6 0 -0.954660 -1.218468 0.247339 10 6 0 -1.429839 -0.000153 -0.271716 11 1 0 -1.311186 -2.145510 -0.201272 12 1 0 -0.824967 -1.298833 1.325125 13 6 0 -0.954940 1.218280 0.247314 14 1 0 -1.814399 -0.000208 -1.292261 15 1 0 -0.825273 1.298705 1.325098 16 1 0 -1.311671 2.145229 -0.201327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406948 0.000000 3 H 1.089848 2.149790 0.000000 4 H 1.088532 2.145305 1.811949 0.000000 5 C 2.436745 1.406947 3.412215 2.741238 0.000000 6 H 2.143286 1.090596 2.458824 3.084820 2.143286 7 H 2.741244 2.145306 3.798483 2.597523 1.088532 8 H 3.412214 2.149788 4.290740 3.798479 1.089848 9 C 1.972614 2.677956 2.448911 2.376368 3.135116 10 C 2.677955 2.910838 3.512947 2.807343 2.677963 11 H 2.448911 3.512948 2.653555 2.558229 4.056187 12 H 2.376370 2.807346 2.558231 3.122020 3.460725 13 C 3.135115 2.677962 4.056188 3.460719 1.972619 14 H 3.200724 3.601525 4.074792 2.941898 3.200739 15 H 3.460741 2.807363 4.205948 4.061301 2.376371 16 H 4.056178 3.512951 5.044980 4.205909 2.448915 6 7 8 9 10 6 H 0.000000 7 H 3.084820 0.000000 8 H 2.458819 1.811949 0.000000 9 C 3.200716 3.460737 4.056182 0.000000 10 C 3.601515 2.807362 3.512953 1.406948 0.000000 11 H 4.074786 4.205941 5.044982 1.089848 2.149790 12 H 2.941890 4.061301 4.205919 1.088532 2.145306 13 C 3.200730 2.376370 2.448916 2.436749 1.406947 14 H 4.455077 2.941927 4.074810 2.143287 1.090596 15 H 2.941918 3.122018 2.558221 2.741253 2.145308 16 H 4.074803 2.558219 2.653568 3.412216 2.149787 11 12 13 14 15 11 H 0.000000 12 H 1.811949 0.000000 13 C 3.412217 2.741246 0.000000 14 H 2.458821 3.084819 2.143286 0.000000 15 H 3.798491 2.597537 1.088532 3.084820 0.000000 16 H 4.290739 3.798486 1.089848 2.458815 1.811949 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952929 1.218383 -0.254362 2 6 0 -1.431793 0.000019 0.261178 3 1 0 -1.312842 2.145389 0.191613 4 1 0 -0.815310 1.298762 -1.331163 5 6 0 -0.952964 -1.218362 -0.254351 6 1 0 -1.823844 0.000030 1.278869 7 1 0 -0.815358 -1.298761 -1.331153 8 1 0 -1.312898 -2.145351 0.191640 9 6 0 0.952958 1.218362 0.254361 10 6 0 1.431793 -0.000015 -0.261175 11 1 0 1.312893 2.145357 -0.191618 12 1 0 0.815343 1.298750 1.331162 13 6 0 0.952934 -1.218386 0.254350 14 1 0 1.823858 -0.000015 -1.278861 15 1 0 0.815326 -1.298788 1.331152 16 1 0 1.312843 -2.145382 -0.191646 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155655 4.0607781 2.4562888 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 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 230.5406207169 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Cope chairTS Opt+Freq B3LYP631Gd logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001252 0.000011 Ang= 0.14 deg. 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 canonical form, NReq=19626819. 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) = -234.556981072 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194950 -0.000157088 0.000020211 2 6 0.000190180 -0.000000091 0.000054499 3 1 -0.000004420 0.000019818 -0.000028165 4 1 0.000031547 -0.000029026 0.000018619 5 6 -0.000194309 0.000157191 0.000019983 6 1 -0.000059645 -0.000000008 -0.000033405 7 1 0.000031274 0.000028774 0.000018731 8 1 -0.000004543 -0.000019696 -0.000028245 9 6 0.000194944 -0.000156472 -0.000020117 10 6 -0.000190600 -0.000000046 -0.000054284 11 1 0.000004262 0.000019774 0.000028253 12 1 -0.000031262 -0.000029016 -0.000018729 13 6 0.000194150 0.000157058 -0.000020044 14 1 0.000060150 -0.000000029 0.000033087 15 1 -0.000031073 0.000028619 -0.000018818 16 1 0.000004295 -0.000019761 0.000028423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194950 RMS 0.000085744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169434 RMS 0.000043126 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 --- -0.03854 0.00490 0.00777 0.01001 0.01194 Eigenvalues --- 0.01537 0.02508 0.02617 0.03853 0.03975 Eigenvalues --- 0.04155 0.04306 0.05331 0.05407 0.05425 Eigenvalues --- 0.05600 0.05679 0.05843 0.06162 0.06822 Eigenvalues --- 0.06978 0.07272 0.08313 0.10875 0.11893 Eigenvalues --- 0.13750 0.14637 0.15256 0.37520 0.37938 Eigenvalues --- 0.37979 0.38169 0.38195 0.38299 0.38314 Eigenvalues --- 0.38523 0.38601 0.38673 0.38940 0.45584 Eigenvalues --- 0.49277 0.51428 Eigenvectors required to have negative eigenvalues: R9 R4 D17 D1 D33 1 -0.56666 0.56661 0.11055 0.11053 0.11050 D39 D2 D20 D34 D42 1 0.11047 0.10721 0.10720 0.10716 0.10713 RFO step: Lambda0=2.899087220D-12 Lambda=-4.00990095D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133392 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65875 0.00017 0.00000 0.00104 0.00104 2.65978 R2 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R3 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R4 3.72770 -0.00010 0.00000 -0.00958 -0.00958 3.71812 R5 2.65874 0.00017 0.00000 0.00104 0.00104 2.65978 R6 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R7 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R8 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R9 3.72771 -0.00010 0.00000 -0.00959 -0.00959 3.71812 R10 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R11 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R12 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R13 2.65875 0.00017 0.00000 0.00104 0.00104 2.65978 R14 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R15 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R16 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 A1 2.06488 0.00002 0.00000 -0.00096 -0.00097 2.06392 A2 2.05946 -0.00001 0.00000 -0.00059 -0.00059 2.05887 A3 1.80733 -0.00001 0.00000 0.00142 0.00142 1.80876 A4 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A5 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A6 1.70416 0.00002 0.00000 0.00191 0.00191 1.70606 A7 2.09417 0.00003 0.00000 -0.00060 -0.00060 2.09356 A8 2.05361 -0.00002 0.00000 -0.00048 -0.00048 2.05313 A9 2.05361 -0.00002 0.00000 -0.00048 -0.00049 2.05313 A10 2.05947 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A11 2.06488 0.00002 0.00000 -0.00096 -0.00096 2.06392 A12 1.80734 -0.00001 0.00000 0.00142 0.00142 1.80876 A13 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A14 1.70415 0.00002 0.00000 0.00191 0.00191 1.70606 A15 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A16 1.80733 0.00000 0.00000 0.00142 0.00143 1.80876 A17 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A18 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A19 2.06488 0.00002 0.00000 -0.00096 -0.00097 2.06392 A20 2.05946 -0.00001 0.00000 -0.00059 -0.00059 2.05887 A21 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A22 2.09417 0.00003 0.00000 -0.00060 -0.00061 2.09356 A23 2.05361 -0.00002 0.00000 -0.00048 -0.00049 2.05313 A24 2.05361 -0.00002 0.00000 -0.00048 -0.00048 2.05313 A25 1.80734 -0.00001 0.00000 0.00142 0.00142 1.80876 A26 1.70415 0.00002 0.00000 0.00191 0.00191 1.70606 A27 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A28 2.05947 -0.00001 0.00000 -0.00060 -0.00060 2.05887 A29 2.06488 0.00002 0.00000 -0.00096 -0.00096 2.06392 A30 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 D1 -3.10011 0.00000 0.00000 0.00078 0.00078 -3.09932 D2 -0.39156 -0.00002 0.00000 -0.00326 -0.00326 -0.39481 D3 0.71756 0.00002 0.00000 0.00550 0.00550 0.72306 D4 -2.85708 0.00000 0.00000 0.00146 0.00146 -2.85562 D5 -1.14022 0.00000 0.00000 0.00256 0.00256 -1.13766 D6 1.56833 -0.00002 0.00000 -0.00148 -0.00148 1.56684 D7 0.94352 -0.00003 0.00000 -0.00067 -0.00067 0.94285 D8 3.09910 -0.00001 0.00000 -0.00070 -0.00070 3.09840 D9 -1.17361 -0.00002 0.00000 -0.00117 -0.00117 -1.17478 D10 3.09910 -0.00001 0.00000 -0.00070 -0.00070 3.09840 D11 -1.02850 0.00001 0.00000 -0.00072 -0.00072 -1.02923 D12 0.98197 -0.00001 0.00000 -0.00119 -0.00119 0.98078 D13 -1.17361 -0.00002 0.00000 -0.00117 -0.00117 -1.17478 D14 0.98197 -0.00001 0.00000 -0.00119 -0.00119 0.98078 D15 2.99244 -0.00002 0.00000 -0.00166 -0.00166 2.99078 D16 -0.71757 -0.00002 0.00000 -0.00549 -0.00549 -0.72306 D17 3.10009 0.00000 0.00000 -0.00077 -0.00077 3.09932 D18 1.14021 0.00000 0.00000 -0.00255 -0.00254 1.13766 D19 2.85706 0.00000 0.00000 -0.00145 -0.00145 2.85562 D20 0.39155 0.00002 0.00000 0.00327 0.00327 0.39481 D21 -1.56834 0.00002 0.00000 0.00150 0.00150 -1.56684 D22 -0.94350 0.00003 0.00000 0.00065 0.00065 -0.94285 D23 1.17364 0.00002 0.00000 0.00114 0.00114 1.17478 D24 -3.09907 0.00001 0.00000 0.00067 0.00067 -3.09840 D25 1.17364 0.00002 0.00000 0.00114 0.00114 1.17478 D26 -2.99241 0.00002 0.00000 0.00163 0.00163 -2.99078 D27 -0.98194 0.00001 0.00000 0.00116 0.00116 -0.98078 D28 -3.09908 0.00001 0.00000 0.00067 0.00067 -3.09840 D29 -0.98194 0.00001 0.00000 0.00116 0.00116 -0.98078 D30 1.02853 -0.00001 0.00000 0.00070 0.00070 1.02923 D31 -1.14021 0.00000 0.00000 0.00255 0.00255 -1.13766 D32 1.56834 -0.00002 0.00000 -0.00150 -0.00150 1.56684 D33 -3.10010 0.00000 0.00000 0.00078 0.00078 -3.09932 D34 -0.39154 -0.00002 0.00000 -0.00327 -0.00327 -0.39481 D35 0.71757 0.00002 0.00000 0.00549 0.00549 0.72306 D36 -2.85706 0.00000 0.00000 0.00144 0.00144 -2.85562 D37 1.14020 0.00000 0.00000 -0.00254 -0.00254 1.13766 D38 -0.71758 -0.00002 0.00000 -0.00548 -0.00548 -0.72306 D39 3.10009 0.00000 0.00000 -0.00077 -0.00077 3.09932 D40 -1.56835 0.00002 0.00000 0.00151 0.00151 -1.56684 D41 2.85705 0.00000 0.00000 -0.00143 -0.00143 2.85562 D42 0.39153 0.00002 0.00000 0.00328 0.00328 0.39481 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004730 0.001800 NO RMS Displacement 0.001334 0.001200 NO Predicted change in Energy=-2.004918D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952424 -1.218517 -0.246870 2 6 0 1.429334 0.000175 0.271196 3 1 0 1.310363 -2.145105 0.201638 4 1 0 0.824626 -1.299797 -1.324875 5 6 0 0.952149 1.218753 -0.246885 6 1 0 1.813286 0.000224 1.291909 7 1 0 0.824333 1.299990 -1.324891 8 1 0 1.309880 2.145427 0.201612 9 6 0 -0.952164 -1.218728 0.246872 10 6 0 -1.429349 -0.000150 -0.271209 11 1 0 -1.309895 -2.145402 -0.201625 12 1 0 -0.824348 -1.299966 1.324878 13 6 0 -0.952439 1.218541 0.246857 14 1 0 -1.813301 -0.000200 -1.291922 15 1 0 -0.824641 1.299822 1.324861 16 1 0 -1.310378 2.145129 -0.201652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407496 0.000000 3 H 1.089883 2.149701 0.000000 4 H 1.088592 2.145470 1.811278 0.000000 5 C 2.437269 1.407496 3.412481 2.742520 0.000000 6 H 2.143421 1.090539 2.458467 3.084649 2.143421 7 H 2.742520 2.145469 3.799368 2.599787 1.088592 8 H 3.412481 2.149701 4.290531 3.799368 1.089883 9 C 1.967546 2.675416 2.445250 2.373593 3.132334 10 C 2.675416 2.909685 3.511472 2.807079 2.675416 11 H 2.445251 3.511472 2.651108 2.555957 4.054187 12 H 2.373593 2.807079 2.555957 3.120946 3.459816 13 C 3.132335 2.675416 4.054187 3.459816 1.967546 14 H 3.197759 3.599725 4.072913 2.940867 3.197759 15 H 3.459816 2.807080 4.205638 4.061921 2.373592 16 H 4.054187 3.511472 5.043514 4.205637 2.445250 6 7 8 9 10 6 H 0.000000 7 H 3.084649 0.000000 8 H 2.458467 1.811278 0.000000 9 C 3.197759 3.459816 4.054187 0.000000 10 C 3.599725 2.807079 3.511472 1.407496 0.000000 11 H 4.072913 4.205638 5.043514 1.089883 2.149701 12 H 2.940867 4.061921 4.205638 1.088592 2.145470 13 C 3.197760 2.373593 2.445250 2.437270 1.407496 14 H 4.452900 2.940867 4.072913 2.143421 1.090539 15 H 2.940867 3.120946 2.555957 2.742520 2.145470 16 H 4.072913 2.555957 2.651108 3.412481 2.149701 11 12 13 14 15 11 H 0.000000 12 H 1.811278 0.000000 13 C 3.412481 2.742520 0.000000 14 H 2.458467 3.084649 2.143421 0.000000 15 H 3.799368 2.599788 1.088592 3.084649 0.000000 16 H 4.290531 3.799368 1.089883 2.458466 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950366 1.218633 -0.254200 2 6 0 -1.431388 -0.000002 0.260182 3 1 0 -1.311647 2.145264 0.191532 4 1 0 -0.814257 1.299892 -1.331189 5 6 0 -0.950362 -1.218636 -0.254200 6 1 0 -1.823193 -0.000003 1.277907 7 1 0 -0.814253 -1.299895 -1.331189 8 1 0 -1.311640 -2.145268 0.191532 9 6 0 0.950362 1.218636 0.254200 10 6 0 1.431388 0.000002 -0.260182 11 1 0 1.311641 2.145268 -0.191532 12 1 0 0.814253 1.299895 1.331189 13 6 0 0.950366 -1.218633 0.254200 14 1 0 1.823193 0.000003 -1.277907 15 1 0 0.814257 -1.299893 1.331189 16 1 0 1.311647 -2.145263 -0.191532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147761 4.0709068 2.4592537 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 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 230.6276516252 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Cope chairTS Opt+Freq B3LYP631Gd logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000234 -0.000007 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.556983030 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001619 -0.000024975 -0.000014111 2 6 0.000016163 -0.000000051 0.000034622 3 1 -0.000002297 0.000006047 0.000001015 4 1 0.000004255 0.000000337 0.000007476 5 6 -0.000001562 0.000024976 -0.000014214 6 1 -0.000005170 0.000000008 -0.000007506 7 1 0.000004226 -0.000000326 0.000007509 8 1 -0.000002301 -0.000006022 0.000001039 9 6 0.000001586 -0.000024912 0.000014138 10 6 -0.000016216 -0.000000119 -0.000034549 11 1 0.000002305 0.000006019 -0.000001020 12 1 -0.000004240 0.000000343 -0.000007517 13 6 0.000001680 0.000025055 0.000014180 14 1 0.000005167 -0.000000010 0.000007452 15 1 -0.000004257 -0.000000352 -0.000007500 16 1 0.000002279 -0.000006017 -0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034622 RMS 0.000011953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022338 RMS 0.000005456 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 --- -0.03853 0.00490 0.00787 0.01006 0.01194 Eigenvalues --- 0.01538 0.02508 0.02617 0.03853 0.03974 Eigenvalues --- 0.04155 0.04306 0.05331 0.05406 0.05424 Eigenvalues --- 0.05600 0.05679 0.05843 0.06158 0.06821 Eigenvalues --- 0.06978 0.07272 0.08305 0.10873 0.11889 Eigenvalues --- 0.13747 0.14635 0.15254 0.37519 0.37938 Eigenvalues --- 0.37963 0.38169 0.38195 0.38298 0.38314 Eigenvalues --- 0.38514 0.38601 0.38673 0.38940 0.45584 Eigenvalues --- 0.49276 0.51440 Eigenvectors required to have negative eigenvalues: R9 R4 D17 D1 D33 1 -0.56673 0.56667 0.11042 0.11041 0.11037 D39 D2 D20 D34 D42 1 0.11035 0.10705 0.10704 0.10701 0.10698 RFO step: Lambda0=7.112366252D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R2 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R3 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R4 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R5 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R6 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R7 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R8 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R9 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R10 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R11 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R12 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R13 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R14 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R15 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R16 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 A1 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A2 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A3 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A4 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A5 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A6 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A7 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A8 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A9 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A10 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A11 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A15 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A16 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A17 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A18 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A19 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A20 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A21 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A22 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A23 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A24 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A27 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A28 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A29 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D2 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D3 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D4 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D5 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D6 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D7 0.94285 0.00000 0.00000 0.00002 0.00002 0.94286 D8 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D9 -1.17478 0.00000 0.00000 0.00001 0.00001 -1.17476 D10 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D11 -1.02923 0.00000 0.00000 -0.00003 -0.00003 -1.02926 D12 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D13 -1.17478 0.00000 0.00000 0.00001 0.00001 -1.17476 D14 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D15 2.99078 0.00000 0.00000 0.00001 0.00001 2.99079 D16 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D17 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D18 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D19 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D20 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D21 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D22 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94286 D23 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D24 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D25 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D26 -2.99078 0.00000 0.00000 -0.00001 -0.00001 -2.99079 D27 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D28 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D29 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D30 1.02923 0.00000 0.00000 0.00003 0.00003 1.02926 D31 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D32 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D33 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D34 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D35 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D36 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D37 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D38 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D39 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D40 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D41 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D42 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.405676D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9675 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4075 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(5,13) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4075 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0886 -DE/DX = 0.0 ! ! R13 R(10,13) 1.4075 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2537 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9645 -DE/DX = 0.0 ! ! A3 A(2,1,9) 103.6341 -DE/DX = 0.0 ! ! A4 A(3,1,4) 112.4945 -DE/DX = 0.0 ! ! A5 A(3,1,9) 102.3892 -DE/DX = 0.0 ! ! A6 A(4,1,9) 97.7501 -DE/DX = 0.0 ! ! A7 A(1,2,5) 119.9524 -DE/DX = 0.0 ! ! A8 A(1,2,6) 117.6354 -DE/DX = 0.0 ! ! A9 A(5,2,6) 117.6355 -DE/DX = 0.0 ! ! A10 A(2,5,7) 117.9645 -DE/DX = 0.0 ! ! A11 A(2,5,8) 118.2537 -DE/DX = 0.0 ! ! A12 A(2,5,13) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,5,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,5,13) 97.7502 -DE/DX = 0.0 ! ! A15 A(8,5,13) 102.3893 -DE/DX = 0.0 ! ! A16 A(1,9,10) 103.6341 -DE/DX = 0.0 ! ! A17 A(1,9,11) 102.3893 -DE/DX = 0.0 ! ! A18 A(1,9,12) 97.7501 -DE/DX = 0.0 ! ! A19 A(10,9,11) 118.2537 -DE/DX = 0.0 ! ! A20 A(10,9,12) 117.9645 -DE/DX = 0.0 ! ! A21 A(11,9,12) 112.4945 -DE/DX = 0.0 ! ! A22 A(9,10,13) 119.9524 -DE/DX = 0.0 ! ! A23 A(9,10,14) 117.6354 -DE/DX = 0.0 ! ! A24 A(13,10,14) 117.6354 -DE/DX = 0.0 ! ! A25 A(5,13,10) 103.6341 -DE/DX = 0.0 ! ! A26 A(5,13,15) 97.7501 -DE/DX = 0.0 ! ! A27 A(5,13,16) 102.3892 -DE/DX = 0.0 ! ! A28 A(10,13,15) 117.9645 -DE/DX = 0.0 ! ! A29 A(10,13,16) 118.2537 -DE/DX = 0.0 ! ! A30 A(15,13,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -177.578 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -22.6211 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 41.4284 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -163.6148 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -65.1833 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 89.7735 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 54.0211 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 177.5253 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -67.3099 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 177.5253 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -58.9705 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 56.1943 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -67.3099 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 56.1943 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) 171.3592 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) -41.4284 -DE/DX = 0.0 ! ! D17 D(1,2,5,8) 177.578 -DE/DX = 0.0 ! ! D18 D(1,2,5,13) 65.1833 -DE/DX = 0.0 ! ! D19 D(6,2,5,7) 163.6147 -DE/DX = 0.0 ! ! D20 D(6,2,5,8) 22.6211 -DE/DX = 0.0 ! ! D21 D(6,2,5,13) -89.7735 -DE/DX = 0.0 ! ! D22 D(2,5,13,10) -54.0211 -DE/DX = 0.0 ! ! D23 D(2,5,13,15) 67.3099 -DE/DX = 0.0 ! ! D24 D(2,5,13,16) -177.5253 -DE/DX = 0.0 ! ! D25 D(7,5,13,10) 67.3099 -DE/DX = 0.0 ! ! D26 D(7,5,13,15) -171.3591 -DE/DX = 0.0 ! ! D27 D(7,5,13,16) -56.1943 -DE/DX = 0.0 ! ! D28 D(8,5,13,10) -177.5253 -DE/DX = 0.0 ! ! D29 D(8,5,13,15) -56.1943 -DE/DX = 0.0 ! ! D30 D(8,5,13,16) 58.9705 -DE/DX = 0.0 ! ! D31 D(1,9,10,13) -65.1834 -DE/DX = 0.0 ! ! D32 D(1,9,10,14) 89.7736 -DE/DX = 0.0 ! ! D33 D(11,9,10,13) -177.578 -DE/DX = 0.0 ! ! D34 D(11,9,10,14) -22.6211 -DE/DX = 0.0 ! ! D35 D(12,9,10,13) 41.4284 -DE/DX = 0.0 ! ! D36 D(12,9,10,14) -163.6147 -DE/DX = 0.0 ! ! D37 D(9,10,13,5) 65.1833 -DE/DX = 0.0 ! ! D38 D(9,10,13,15) -41.4284 -DE/DX = 0.0 ! ! D39 D(9,10,13,16) 177.578 -DE/DX = 0.0 ! ! D40 D(14,10,13,5) -89.7736 -DE/DX = 0.0 ! ! D41 D(14,10,13,15) 163.6147 -DE/DX = 0.0 ! ! D42 D(14,10,13,16) 22.621 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952424 -1.218517 -0.246870 2 6 0 1.429334 0.000175 0.271196 3 1 0 1.310363 -2.145105 0.201638 4 1 0 0.824626 -1.299797 -1.324875 5 6 0 0.952149 1.218753 -0.246885 6 1 0 1.813286 0.000224 1.291909 7 1 0 0.824333 1.299990 -1.324891 8 1 0 1.309880 2.145427 0.201612 9 6 0 -0.952164 -1.218728 0.246872 10 6 0 -1.429349 -0.000150 -0.271209 11 1 0 -1.309895 -2.145402 -0.201625 12 1 0 -0.824348 -1.299966 1.324878 13 6 0 -0.952439 1.218541 0.246857 14 1 0 -1.813301 -0.000200 -1.291922 15 1 0 -0.824641 1.299822 1.324861 16 1 0 -1.310378 2.145129 -0.201652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407496 0.000000 3 H 1.089883 2.149701 0.000000 4 H 1.088592 2.145470 1.811278 0.000000 5 C 2.437269 1.407496 3.412481 2.742520 0.000000 6 H 2.143421 1.090539 2.458467 3.084649 2.143421 7 H 2.742520 2.145469 3.799368 2.599787 1.088592 8 H 3.412481 2.149701 4.290531 3.799368 1.089883 9 C 1.967546 2.675416 2.445250 2.373593 3.132334 10 C 2.675416 2.909685 3.511472 2.807079 2.675416 11 H 2.445251 3.511472 2.651108 2.555957 4.054187 12 H 2.373593 2.807079 2.555957 3.120946 3.459816 13 C 3.132335 2.675416 4.054187 3.459816 1.967546 14 H 3.197759 3.599725 4.072913 2.940867 3.197759 15 H 3.459816 2.807080 4.205638 4.061921 2.373592 16 H 4.054187 3.511472 5.043514 4.205637 2.445250 6 7 8 9 10 6 H 0.000000 7 H 3.084649 0.000000 8 H 2.458467 1.811278 0.000000 9 C 3.197759 3.459816 4.054187 0.000000 10 C 3.599725 2.807079 3.511472 1.407496 0.000000 11 H 4.072913 4.205638 5.043514 1.089883 2.149701 12 H 2.940867 4.061921 4.205638 1.088592 2.145470 13 C 3.197760 2.373593 2.445250 2.437270 1.407496 14 H 4.452900 2.940867 4.072913 2.143421 1.090539 15 H 2.940867 3.120946 2.555957 2.742520 2.145470 16 H 4.072913 2.555957 2.651108 3.412481 2.149701 11 12 13 14 15 11 H 0.000000 12 H 1.811278 0.000000 13 C 3.412481 2.742520 0.000000 14 H 2.458467 3.084649 2.143421 0.000000 15 H 3.799368 2.599788 1.088592 3.084649 0.000000 16 H 4.290531 3.799368 1.089883 2.458466 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950366 1.218633 -0.254200 2 6 0 -1.431388 -0.000002 0.260182 3 1 0 -1.311647 2.145264 0.191532 4 1 0 -0.814257 1.299892 -1.331189 5 6 0 -0.950362 -1.218636 -0.254200 6 1 0 -1.823193 -0.000003 1.277907 7 1 0 -0.814253 -1.299895 -1.331189 8 1 0 -1.311640 -2.145268 0.191532 9 6 0 0.950362 1.218636 0.254200 10 6 0 1.431388 0.000002 -0.260182 11 1 0 1.311641 2.145268 -0.191532 12 1 0 0.814253 1.299895 1.331189 13 6 0 0.950366 -1.218633 0.254200 14 1 0 1.823193 0.000003 -1.277907 15 1 0 0.814257 -1.299893 1.331189 16 1 0 1.311647 -2.145263 -0.191532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147761 4.0709068 2.4592537 ********************************************************************** 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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04006 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 1 1 C 1S 0.49947 -0.49333 -0.49696 0.49609 -0.01064 2 2S 0.02475 -0.02463 -0.02573 0.02497 -0.00048 3 2PX 0.00014 -0.00018 -0.00008 0.00004 0.00024 4 2PY 0.00005 0.00005 0.00013 0.00003 0.00011 5 2PZ 0.00003 -0.00005 0.00005 0.00005 -0.00012 6 3S -0.00745 0.00767 0.01283 -0.00941 0.00192 7 3PX 0.00041 -0.00057 0.00178 -0.00121 -0.00099 8 3PY 0.00064 -0.00087 -0.00165 -0.00017 -0.00044 9 3PZ -0.00008 0.00032 0.00047 -0.00053 0.00064 10 4XX -0.00467 0.00455 0.00456 -0.00470 0.00003 11 4YY -0.00449 0.00449 0.00423 -0.00428 -0.00004 12 4ZZ -0.00458 0.00446 0.00424 -0.00440 0.00012 13 4XY 0.00003 0.00001 -0.00006 0.00001 -0.00007 14 4XZ -0.00009 0.00002 0.00009 -0.00012 0.00006 15 4YZ -0.00001 -0.00001 -0.00005 -0.00001 0.00012 16 2 C 1S 0.01423 0.00009 -0.00001 0.01486 0.70356 17 2S 0.00009 0.00000 0.00000 0.00070 0.03513 18 2PX -0.00012 0.00000 0.00000 -0.00002 0.00041 19 2PY 0.00000 0.00030 0.00009 0.00000 0.00000 20 2PZ 0.00013 0.00000 0.00000 0.00013 0.00008 21 3S 0.00567 0.00004 0.00000 0.00295 -0.01028 22 3PX 0.00102 0.00001 0.00000 0.00060 -0.00082 23 3PY 0.00002 -0.00266 -0.00284 0.00000 0.00000 24 3PZ -0.00084 -0.00001 0.00000 -0.00039 -0.00024 25 4XX -0.00032 0.00000 0.00000 -0.00021 -0.00662 26 4YY -0.00059 0.00000 0.00000 -0.00040 -0.00637 27 4ZZ -0.00041 0.00000 0.00000 -0.00011 -0.00644 28 4XY 0.00000 0.00003 0.00003 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105 14 H 1S -0.00002 -0.00107 0.00000 0.00043 0.00000 106 2S -0.00097 -0.00522 0.00039 0.00480 0.00022 107 15 H 1S 0.00000 0.00000 0.00000 0.00037 -0.00193 108 2S 0.00000 -0.00012 0.00037 0.00406 -0.00096 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00188 110 2S 0.00000 -0.00020 0.00000 -0.00012 -0.00084 91 92 93 94 95 91 2S 0.31775 92 2PX 0.00000 0.32547 93 2PY 0.00000 0.00000 0.41627 94 2PZ 0.00000 0.00000 0.00000 0.40527 95 3S 0.24430 0.00000 0.00000 0.00000 0.31151 96 3PX 0.00000 0.11684 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.09353 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.09719 0.00000 99 4XX -0.00927 0.00000 0.00000 0.00000 -0.00740 100 4YY -0.00006 0.00000 0.00000 0.00000 0.00015 101 4ZZ 0.00088 0.00000 0.00000 0.00000 0.00158 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00021 -0.00017 -0.00024 -0.00031 -0.00387 106 2S -0.00350 -0.00222 -0.00323 -0.00481 -0.01328 107 15 H 1S 0.03132 0.00205 0.00041 0.09510 0.04150 108 2S 0.01484 0.00134 0.00018 0.05893 0.01815 109 16 H 1S 0.03062 0.01011 0.07069 0.01722 0.03563 110 2S 0.01293 0.00742 0.04390 0.01091 0.00793 96 97 98 99 100 96 3PX 0.13785 97 3PY 0.00000 0.07094 98 3PZ 0.00000 0.00000 0.07658 99 4XX 0.00000 0.00000 0.00000 0.00144 100 4YY 0.00000 0.00000 0.00000 -0.00001 0.00127 101 4ZZ 0.00000 0.00000 0.00000 -0.00012 -0.00028 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00132 -0.00247 -0.00120 0.00000 -0.00003 106 2S -0.00475 -0.00731 -0.00540 0.00008 -0.00058 107 15 H 1S 0.00110 0.00044 0.05341 -0.00098 -0.00116 108 2S 0.00085 0.00032 0.05124 -0.00164 -0.00332 109 16 H 1S 0.00597 0.04038 0.00836 -0.00065 0.00331 110 2S 0.00848 0.03684 0.00756 -0.00028 0.00364 101 102 103 104 105 101 4ZZ 0.00180 102 4XY 0.00000 0.00084 103 4XZ 0.00000 0.00000 0.00028 104 4YZ 0.00000 0.00000 0.00000 0.00082 105 14 H 1S 0.00006 0.00001 0.00002 0.00006 0.21617 106 2S 0.00092 0.00000 0.00007 0.00019 0.11716 107 15 H 1S 0.00743 0.00000 0.00016 0.00012 0.00000 108 2S 0.00640 0.00000 0.00002 0.00004 0.00043 109 16 H 1S -0.00095 0.00150 0.00024 0.00210 -0.00002 110 2S -0.00235 0.00028 0.00003 0.00046 -0.00107 106 107 108 109 110 106 2S 0.16644 107 15 H 1S 0.00039 0.21470 108 2S 0.00480 0.10829 0.14436 109 16 H 1S -0.00097 -0.00052 -0.00813 0.21424 110 2S -0.00522 -0.00828 -0.02479 0.10887 0.14538 Gross orbital populations: 1 1 1 C 1S 1.99228 2 2S 0.69647 3 2PX 0.57044 4 2PY 0.74514 5 2PZ 0.71884 6 3S 0.63100 7 3PX 0.37325 8 3PY 0.27327 9 3PZ 0.31307 10 4XX -0.01499 11 4YY 0.00613 12 4ZZ 0.00947 13 4XY 0.00655 14 4XZ 0.00221 15 4YZ 0.00691 16 2 C 1S 1.99196 17 2S 0.70329 18 2PX 0.61715 19 2PY 0.74283 20 2PZ 0.70583 21 3S 0.49666 22 3PX 0.38808 23 3PY 0.14931 24 3PZ 0.24429 25 4XX -0.01855 26 4YY -0.00013 27 4ZZ 0.00554 28 4XY 0.00879 29 4XZ 0.00331 30 4YZ 0.00754 31 3 H 1S 0.52949 32 2S 0.32587 33 4 H 1S 0.53041 34 2S 0.31869 35 5 C 1S 1.99228 36 2S 0.69647 37 2PX 0.57044 38 2PY 0.74514 39 2PZ 0.71884 40 3S 0.63100 41 3PX 0.37325 42 3PY 0.27327 43 3PZ 0.31307 44 4XX -0.01499 45 4YY 0.00613 46 4ZZ 0.00947 47 4XY 0.00655 48 4XZ 0.00221 49 4YZ 0.00691 50 6 H 1S 0.53243 51 2S 0.35271 52 7 H 1S 0.53041 53 2S 0.31869 54 8 H 1S 0.52949 55 2S 0.32587 56 9 C 1S 1.99228 57 2S 0.69647 58 2PX 0.57044 59 2PY 0.74514 60 2PZ 0.71884 61 3S 0.63100 62 3PX 0.37325 63 3PY 0.27327 64 3PZ 0.31307 65 4XX -0.01499 66 4YY 0.00613 67 4ZZ 0.00947 68 4XY 0.00655 69 4XZ 0.00221 70 4YZ 0.00691 71 10 C 1S 1.99196 72 2S 0.70329 73 2PX 0.61715 74 2PY 0.74283 75 2PZ 0.70583 76 3S 0.49666 77 3PX 0.38808 78 3PY 0.14931 79 3PZ 0.24429 80 4XX -0.01855 81 4YY -0.00013 82 4ZZ 0.00554 83 4XY 0.00879 84 4XZ 0.00331 85 4YZ 0.00754 86 11 H 1S 0.52949 87 2S 0.32587 88 12 H 1S 0.53041 89 2S 0.31869 90 13 C 1S 1.99228 91 2S 0.69647 92 2PX 0.57044 93 2PY 0.74514 94 2PZ 0.71884 95 3S 0.63100 96 3PX 0.37325 97 3PY 0.27327 98 3PZ 0.31307 99 4XX -0.01499 100 4YY 0.00613 101 4ZZ 0.00947 102 4XY 0.00655 103 4XZ 0.00221 104 4YZ 0.00691 105 14 H 1S 0.53243 106 2S 0.35271 107 15 H 1S 0.53041 108 2S 0.31869 109 16 H 1S 0.52949 110 2S 0.32587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092114 0.552866 0.359563 0.375396 -0.047609 -0.053272 2 C 0.552866 4.831592 -0.028095 -0.033089 0.552866 0.377856 3 H 0.359563 -0.028095 0.577363 -0.041723 0.005478 -0.007270 4 H 0.375396 -0.033089 -0.041723 0.575623 -0.008052 0.005619 5 C -0.047609 0.552866 0.005478 -0.008052 5.092114 -0.053272 6 H -0.053272 0.377856 -0.007270 0.005619 -0.053272 0.616932 7 H -0.008052 -0.033089 -0.000122 0.004809 0.375396 0.005619 8 H 0.005478 -0.028095 -0.000204 -0.000122 0.359563 -0.007270 9 C 0.148781 -0.040062 -0.009392 -0.023416 -0.021657 -0.001121 10 C -0.040062 -0.055274 0.002172 -0.007663 -0.040063 -0.000547 11 H -0.009392 0.002172 -0.000788 -0.002091 0.000565 -0.000048 12 H -0.023416 -0.007663 -0.002091 0.002412 -0.000150 0.001524 13 C -0.021657 -0.040063 0.000565 -0.000150 0.148781 -0.001121 14 H -0.001121 -0.000547 -0.000048 0.001524 -0.001121 0.000027 15 H -0.000150 -0.007663 -0.000044 0.000066 -0.023416 0.001524 16 H 0.000565 0.002172 -0.000002 -0.000044 -0.009392 -0.000048 7 8 9 10 11 12 1 C -0.008052 0.005478 0.148781 -0.040062 -0.009392 -0.023416 2 C -0.033089 -0.028095 -0.040062 -0.055274 0.002172 -0.007663 3 H -0.000122 -0.000204 -0.009392 0.002172 -0.000788 -0.002091 4 H 0.004809 -0.000122 -0.023416 -0.007663 -0.002091 0.002412 5 C 0.375396 0.359563 -0.021657 -0.040063 0.000565 -0.000150 6 H 0.005619 -0.007270 -0.001121 -0.000547 -0.000048 0.001524 7 H 0.575623 -0.041723 -0.000150 -0.007663 -0.000044 0.000066 8 H -0.041723 0.577363 0.000565 0.002172 -0.000002 -0.000044 9 C -0.000150 0.000565 5.092114 0.552866 0.359563 0.375396 10 C -0.007663 0.002172 0.552866 4.831592 -0.028095 -0.033089 11 H -0.000044 -0.000002 0.359563 -0.028095 0.577363 -0.041723 12 H 0.000066 -0.000044 0.375396 -0.033089 -0.041723 0.575623 13 C -0.023416 -0.009392 -0.047609 0.552866 0.005478 -0.008052 14 H 0.001524 -0.000048 -0.053272 0.377856 -0.007270 0.005619 15 H 0.002412 -0.002091 -0.008052 -0.033089 -0.000122 0.004809 16 H -0.002091 -0.000788 0.005478 -0.028095 -0.000204 -0.000122 13 14 15 16 1 C -0.021657 -0.001121 -0.000150 0.000565 2 C -0.040063 -0.000547 -0.007663 0.002172 3 H 0.000565 -0.000048 -0.000044 -0.000002 4 H -0.000150 0.001524 0.000066 -0.000044 5 C 0.148781 -0.001121 -0.023416 -0.009392 6 H -0.001121 0.000027 0.001524 -0.000048 7 H -0.023416 0.001524 0.002412 -0.002091 8 H -0.009392 -0.000048 -0.002091 -0.000788 9 C -0.047609 -0.053272 -0.008052 0.005478 10 C 0.552866 0.377856 -0.033089 -0.028095 11 H 0.005478 -0.007270 -0.000122 -0.000204 12 H -0.008052 0.005619 0.004809 -0.000122 13 C 5.092114 -0.053272 0.375396 0.359563 14 H -0.053272 0.616932 0.005619 -0.007270 15 H 0.375396 0.005619 0.575623 -0.041723 16 H 0.359563 -0.007270 -0.041723 0.577363 Mulliken charges: 1 1 C -0.330029 2 C -0.045884 3 H 0.144637 4 H 0.150901 5 C -0.330029 6 H 0.114868 7 H 0.150900 8 H 0.144637 9 C -0.330029 10 C -0.045884 11 H 0.144637 12 H 0.150901 13 C -0.330029 14 H 0.114868 15 H 0.150901 16 H 0.144637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034492 2 C 0.068984 5 C -0.034492 9 C -0.034492 10 C 0.068984 13 C -0.034492 Electronic spatial extent (au): = 571.0628 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= 0.0000 XZ= -1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= 0.0000 XZ= -1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0147 YYYY= -319.8184 ZZZZ= -91.2957 XXXY= -0.0001 XXXZ= -10.2055 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= -3.3160 ZZXY= 0.0000 N-N= 2.306276516252D+02 E-N=-1.003390450356D+03 KE= 2.321956821504D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186562 15.882608 2 O -10.186561 15.883541 3 O -10.186545 15.888962 4 O -10.186541 15.885389 5 O -10.169370 15.881708 6 O -10.169368 15.882547 7 O -0.806559 1.373389 8 O -0.748156 1.577813 9 O -0.699424 1.356478 10 O -0.629577 1.496213 11 O -0.556177 1.294839 12 O -0.541528 1.139248 13 O -0.469743 0.948026 14 O -0.448937 1.095186 15 O -0.432222 1.039371 16 O -0.400243 1.310320 17 O -0.371796 1.117401 18 O -0.364227 0.990788 19 O -0.357358 1.144724 20 O -0.347404 1.347112 21 O -0.334471 1.137515 22 O -0.264151 1.151912 23 O -0.193487 1.272752 24 V -0.011222 1.296805 25 V 0.063541 1.689755 26 V 0.109455 0.882368 27 V 0.111770 0.996809 28 V 0.130357 0.979913 29 V 0.146521 1.316616 30 V 0.151989 1.117197 31 V 0.154298 0.968183 32 V 0.189203 1.164064 33 V 0.191520 0.989210 34 V 0.197909 0.989276 35 V 0.199160 1.117522 36 V 0.223330 1.209113 37 V 0.304199 1.244168 38 V 0.316745 1.456909 39 V 0.352327 1.363199 40 V 0.352809 1.291424 41 V 0.502566 1.797495 42 V 0.511317 1.547359 43 V 0.516331 1.548519 44 V 0.524060 1.863054 45 V 0.575050 2.027275 46 V 0.576225 1.931866 47 V 0.609418 2.032893 48 V 0.625358 2.079037 49 V 0.634295 1.793214 50 V 0.649071 2.290969 51 V 0.668906 2.361959 52 V 0.743354 2.015403 53 V 0.747483 2.850823 54 V 0.795509 2.537646 55 V 0.806371 2.737092 56 V 0.810271 2.674154 57 V 0.839029 2.738441 58 V 0.859560 2.746602 59 V 0.861252 2.921774 60 V 0.878283 2.607120 61 V 0.906008 2.558932 62 V 0.937958 2.652134 63 V 0.941674 2.679794 64 V 0.942370 2.207476 65 V 0.960539 2.561707 66 V 0.976543 2.640430 67 V 1.048083 2.368406 68 V 1.164740 2.358014 69 V 1.179925 2.228687 70 V 1.223150 2.273044 71 V 1.244826 2.726793 72 V 1.375307 2.251291 73 V 1.395910 2.562981 74 V 1.405473 2.596907 75 V 1.529191 2.767491 76 V 1.563647 2.689171 77 V 1.585102 2.714689 78 V 1.714911 2.958465 79 V 1.733947 2.916279 80 V 1.745783 2.928191 81 V 1.800358 2.993077 82 V 1.809317 2.896362 83 V 1.892001 3.100271 84 V 1.953306 3.156212 85 V 2.015503 3.377120 86 V 2.040055 3.248097 87 V 2.085112 3.420597 88 V 2.085823 3.442846 89 V 2.091681 3.428312 90 V 2.242390 3.642989 91 V 2.245312 3.585286 92 V 2.264157 3.547561 93 V 2.274648 3.492437 94 V 2.287089 3.650961 95 V 2.295891 3.729376 96 V 2.310011 3.587643 97 V 2.472944 3.769177 98 V 2.516506 4.150979 99 V 2.586359 4.065254 100 V 2.593986 3.914528 101 V 2.761959 4.622160 102 V 2.791591 4.587150 103 V 2.813192 4.430763 104 V 2.847133 4.491628 105 V 4.144632 10.154283 106 V 4.252957 10.222062 107 V 4.266511 10.494789 108 V 4.421822 10.736627 109 V 4.422751 10.124121 110 V 4.507331 10.274054 Total kinetic energy from orbitals= 2.321956821504D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RB3LYP|6-31G(d)|C6H10|NIK13|11-Mar- 2016|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity pop=fu ll gfprint||nik13 Transition States Cope chairTS Opt+Freq B3LYP631Gd l ogMOs||0,1|C,0.9524238212,-1.2185168017,-0.2468700208|C,1.429333885,0. 0001748799,0.2711959103|H,1.3103632825,-2.1451046378,0.2016380858|H,0. 8246256716,-1.2997969089,-1.3248747638|C,0.9521491234,1.2187526079,-0. 2468849748|H,1.813286408,0.0002243105,1.2919089869|H,0.8243331863,1.29 99904494,-1.3248908507|H,1.3098799527,2.145426584,0.2016115272|C,-0.95 21642016,-1.2187282997,0.2468719174|C,-1.429348685,-0.0001504435,-0.27 12091267|H,-1.3098951468,-2.1454020998,-0.201624864|H,-0.8243480172,-1 .2999664021,1.3248777456|C,-0.9524388415,1.2185412309,0.2468565585|H,- 1.8133014727,-0.0002000397,-1.2919220115|H,-0.8246408708,1.2998218941, 1.32486132|H,-1.3103780852,2.1451288465,-0.2016520693||Version=EM64W-G 09RevD.01|State=1-A|HF=-234.556983|RMSD=5.924e-009|RMSF=1.195e-005|Dip ole=-0.0000005,0.,0.|Quadrupole=-3.215111,1.9222822,1.2928289,-0.00057 11,1.2074038,0.0001321|PG=C01 [X(C6H10)]||@ NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 0 hours 1 minutes 57.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 11 12:53:34 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=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Cope chairTS Opt+Freq B3LYP631Gd logMOs.chk" --------------------------------------------------------------- nik13 Transition States Cope chairTS Opt+Freq B3LYP631Gd logMOs --------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9524238212,-1.2185168017,-0.2468700208 C,0,1.429333885,0.0001748799,0.2711959103 H,0,1.3103632825,-2.1451046378,0.2016380858 H,0,0.8246256716,-1.2997969089,-1.3248747638 C,0,0.9521491234,1.2187526079,-0.2468849748 H,0,1.813286408,0.0002243105,1.2919089869 H,0,0.8243331863,1.2999904494,-1.3248908507 H,0,1.3098799527,2.145426584,0.2016115272 C,0,-0.9521642016,-1.2187282997,0.2468719174 C,0,-1.429348685,-0.0001504435,-0.2712091267 H,0,-1.3098951468,-2.1454020998,-0.201624864 H,0,-0.8243480172,-1.2999664021,1.3248777456 C,0,-0.9524388415,1.2185412309,0.2468565585 H,0,-1.8133014727,-0.0002000397,-1.2919220115 H,0,-0.8246408708,1.2998218941,1.32486132 H,0,-1.3103780852,2.1451288465,-0.2016520693 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.9675 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4075 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0899 calculate D2E/DX2 analytically ! ! R9 R(5,13) 1.9675 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4075 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.0886 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.4075 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0905 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2537 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.9645 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 103.6341 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 112.4945 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 102.3892 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 97.7501 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 119.9524 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 117.6354 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 117.6355 calculate D2E/DX2 analytically ! ! A10 A(2,5,7) 117.9645 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 118.2537 calculate D2E/DX2 analytically ! ! A12 A(2,5,13) 103.6341 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 112.4945 calculate D2E/DX2 analytically ! ! A14 A(7,5,13) 97.7502 calculate D2E/DX2 analytically ! ! A15 A(8,5,13) 102.3893 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 103.6341 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 102.3893 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 97.7501 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 118.2537 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 117.9645 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 112.4945 calculate D2E/DX2 analytically ! ! A22 A(9,10,13) 119.9524 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 117.6354 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 117.6354 calculate D2E/DX2 analytically ! ! A25 A(5,13,10) 103.6341 calculate D2E/DX2 analytically ! ! A26 A(5,13,15) 97.7501 calculate D2E/DX2 analytically ! ! A27 A(5,13,16) 102.3892 calculate D2E/DX2 analytically ! ! A28 A(10,13,15) 117.9645 calculate D2E/DX2 analytically ! ! A29 A(10,13,16) 118.2537 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 112.4945 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -177.578 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -22.6211 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 41.4284 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -163.6148 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) -65.1833 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 89.7735 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 54.0211 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 177.5253 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -67.3099 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 177.5253 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -58.9705 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 56.1943 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -67.3099 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) 56.1943 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) 171.3592 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,7) -41.4284 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,8) 177.578 calculate D2E/DX2 analytically ! ! D18 D(1,2,5,13) 65.1833 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,7) 163.6147 calculate D2E/DX2 analytically ! ! D20 D(6,2,5,8) 22.6211 calculate D2E/DX2 analytically ! ! D21 D(6,2,5,13) -89.7735 calculate D2E/DX2 analytically ! ! D22 D(2,5,13,10) -54.0211 calculate D2E/DX2 analytically ! ! D23 D(2,5,13,15) 67.3099 calculate D2E/DX2 analytically ! ! D24 D(2,5,13,16) -177.5253 calculate D2E/DX2 analytically ! ! D25 D(7,5,13,10) 67.3099 calculate D2E/DX2 analytically ! ! D26 D(7,5,13,15) -171.3591 calculate D2E/DX2 analytically ! ! D27 D(7,5,13,16) -56.1943 calculate D2E/DX2 analytically ! ! D28 D(8,5,13,10) -177.5253 calculate D2E/DX2 analytically ! ! D29 D(8,5,13,15) -56.1943 calculate D2E/DX2 analytically ! ! D30 D(8,5,13,16) 58.9705 calculate D2E/DX2 analytically ! ! D31 D(1,9,10,13) -65.1834 calculate D2E/DX2 analytically ! ! D32 D(1,9,10,14) 89.7736 calculate D2E/DX2 analytically ! ! D33 D(11,9,10,13) -177.578 calculate D2E/DX2 analytically ! ! D34 D(11,9,10,14) -22.6211 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,13) 41.4284 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,14) -163.6147 calculate D2E/DX2 analytically ! ! D37 D(9,10,13,5) 65.1833 calculate D2E/DX2 analytically ! ! D38 D(9,10,13,15) -41.4284 calculate D2E/DX2 analytically ! ! D39 D(9,10,13,16) 177.578 calculate D2E/DX2 analytically ! ! D40 D(14,10,13,5) -89.7736 calculate D2E/DX2 analytically ! ! D41 D(14,10,13,15) 163.6147 calculate D2E/DX2 analytically ! ! D42 D(14,10,13,16) 22.621 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 0.952424 -1.218517 -0.246870 2 6 0 1.429334 0.000175 0.271196 3 1 0 1.310363 -2.145105 0.201638 4 1 0 0.824626 -1.299797 -1.324875 5 6 0 0.952149 1.218753 -0.246885 6 1 0 1.813286 0.000224 1.291909 7 1 0 0.824333 1.299990 -1.324891 8 1 0 1.309880 2.145427 0.201612 9 6 0 -0.952164 -1.218728 0.246872 10 6 0 -1.429349 -0.000150 -0.271209 11 1 0 -1.309895 -2.145402 -0.201625 12 1 0 -0.824348 -1.299966 1.324878 13 6 0 -0.952439 1.218541 0.246857 14 1 0 -1.813301 -0.000200 -1.291922 15 1 0 -0.824641 1.299822 1.324861 16 1 0 -1.310378 2.145129 -0.201652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407496 0.000000 3 H 1.089883 2.149701 0.000000 4 H 1.088592 2.145470 1.811278 0.000000 5 C 2.437269 1.407496 3.412481 2.742520 0.000000 6 H 2.143421 1.090539 2.458467 3.084649 2.143421 7 H 2.742520 2.145469 3.799368 2.599787 1.088592 8 H 3.412481 2.149701 4.290531 3.799368 1.089883 9 C 1.967546 2.675416 2.445250 2.373593 3.132334 10 C 2.675416 2.909685 3.511472 2.807079 2.675416 11 H 2.445251 3.511472 2.651108 2.555957 4.054187 12 H 2.373593 2.807079 2.555957 3.120946 3.459816 13 C 3.132335 2.675416 4.054187 3.459816 1.967546 14 H 3.197759 3.599725 4.072913 2.940867 3.197759 15 H 3.459816 2.807080 4.205638 4.061921 2.373592 16 H 4.054187 3.511472 5.043514 4.205637 2.445250 6 7 8 9 10 6 H 0.000000 7 H 3.084649 0.000000 8 H 2.458467 1.811278 0.000000 9 C 3.197759 3.459816 4.054187 0.000000 10 C 3.599725 2.807079 3.511472 1.407496 0.000000 11 H 4.072913 4.205638 5.043514 1.089883 2.149701 12 H 2.940867 4.061921 4.205638 1.088592 2.145470 13 C 3.197760 2.373593 2.445250 2.437270 1.407496 14 H 4.452900 2.940867 4.072913 2.143421 1.090539 15 H 2.940867 3.120946 2.555957 2.742520 2.145470 16 H 4.072913 2.555957 2.651108 3.412481 2.149701 11 12 13 14 15 11 H 0.000000 12 H 1.811278 0.000000 13 C 3.412481 2.742520 0.000000 14 H 2.458467 3.084649 2.143421 0.000000 15 H 3.799368 2.599788 1.088592 3.084649 0.000000 16 H 4.290531 3.799368 1.089883 2.458466 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950366 1.218633 -0.254200 2 6 0 -1.431388 -0.000002 0.260182 3 1 0 -1.311647 2.145264 0.191532 4 1 0 -0.814257 1.299892 -1.331189 5 6 0 -0.950362 -1.218636 -0.254200 6 1 0 -1.823193 -0.000003 1.277907 7 1 0 -0.814253 -1.299895 -1.331189 8 1 0 -1.311640 -2.145268 0.191532 9 6 0 0.950362 1.218636 0.254200 10 6 0 1.431388 0.000002 -0.260182 11 1 0 1.311641 2.145268 -0.191532 12 1 0 0.814253 1.299895 1.331189 13 6 0 0.950366 -1.218633 0.254200 14 1 0 1.823193 0.000003 -1.277907 15 1 0 0.814257 -1.299893 1.331189 16 1 0 1.311647 -2.145263 -0.191532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147761 4.0709068 2.4592537 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.795930933019 2.302883113590 -0.480369107783 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 -1.795930933019 2.302883113590 -0.480369107783 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 -1.795930933019 2.302883113590 -0.480369107783 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.795930933019 2.302883113590 -0.480369107783 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.704932027722 -0.000004183849 0.491673610122 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 -2.704932027722 -0.000004183849 0.491673610122 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 -2.704932027722 -0.000004183849 0.491673610122 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.704932027722 -0.000004183849 0.491673610122 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -2.478653626969 4.053960765327 0.361942605636 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -2.478653626969 4.053960765327 0.361942605636 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -1.538722903660 2.456440751537 -2.515582599381 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -1.538722903660 2.456440751537 -2.515582599381 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -1.795923476133 -2.302888611984 -0.480368650441 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 14 SP 3 bf 36 - 39 -1.795923476133 -2.302888611984 -0.480368650441 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 15 SP 1 bf 40 - 43 -1.795923476133 -2.302888611984 -0.480368650441 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -1.795923476133 -2.302888611984 -0.480368650441 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.445336135403 -0.000004990851 2.414894590978 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.445336135403 -0.000004990851 2.414894590978 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -1.538715948109 -2.456445390622 -2.515582375777 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -1.538715948109 -2.456445390622 -2.515582375777 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 -2.478640957590 -4.053968260049 0.361942965321 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 -2.478640957590 -4.053968260049 0.361942965321 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 23 S 6 bf 56 - 56 1.795923663287 2.302888772225 0.480369061844 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 C9 Shell 24 SP 3 bf 57 - 60 1.795923663287 2.302888772225 0.480369061844 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 C9 Shell 25 SP 1 bf 61 - 64 1.795923663287 2.302888772225 0.480369061844 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 26 D 1 bf 65 - 70 1.795923663287 2.302888772225 0.480369061844 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 27 S 6 bf 71 - 71 2.704931691394 0.000004101812 -0.491673503144 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 C10 Shell 28 SP 3 bf 72 - 75 2.704931691394 0.000004101812 -0.491673503144 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 C10 Shell 29 SP 1 bf 76 - 79 2.704931691394 0.000004101812 -0.491673503144 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 30 D 1 bf 80 - 85 2.704931691394 0.000004101812 -0.491673503144 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 2.478641367698 4.053968087807 -0.361943080042 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 2.478641367698 4.053968087807 -0.361943080042 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 1.538715668560 2.456446044005 2.515582693585 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 1.538715668560 2.456446044005 2.515582693585 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 1.795931016675 -2.302883182010 0.480368753223 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 C13 Shell 36 SP 3 bf 91 - 94 1.795931016675 -2.302883182010 0.480368753223 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 C13 Shell 37 SP 1 bf 95 - 98 1.795931016675 -2.302883182010 0.480368753223 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 1.795931016675 -2.302883182010 0.480368753223 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.445336296560 0.000005221696 -2.414894117771 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 3.445336296560 0.000005221696 -2.414894117771 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 1.538723324961 -2.456441870590 2.515582282492 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 1.538723324961 -2.456441870590 2.515582282492 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 2.478653307055 -4.053960416964 -0.361943947970 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 2.478653307055 -4.053960416964 -0.361943947970 0.1612777588D+00 0.1000000000D+01 There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 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 230.6276516252 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Cope chairTS 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. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.556983030 A.U. after 1 cycles NFock= 1 Conv=0.89D-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 canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04006 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 1 1 C 1S 0.51805 -0.47347 0.49900 0.49434 0.01051 2 2S 0.02567 -0.02365 0.02584 0.02488 0.00047 3 2PX 0.00015 -0.00018 0.00008 0.00004 -0.00024 4 2PY 0.00004 0.00005 -0.00013 0.00003 -0.00011 5 2PZ 0.00003 -0.00005 -0.00005 0.00005 0.00012 6 3S -0.00774 0.00737 -0.01287 -0.00937 -0.00186 7 3PX 0.00043 -0.00056 -0.00178 -0.00121 0.00099 8 3PY 0.00067 -0.00084 0.00165 -0.00017 0.00041 9 3PZ -0.00010 0.00031 -0.00047 -0.00053 -0.00064 10 4XX -0.00484 0.00436 -0.00457 -0.00468 -0.00003 11 4YY -0.00466 0.00431 -0.00425 -0.00427 0.00003 12 4ZZ -0.00475 0.00428 -0.00426 -0.00439 -0.00012 13 4XY 0.00003 0.00001 0.00006 0.00001 0.00007 14 4XZ -0.00009 0.00002 -0.00009 -0.00012 -0.00006 15 4YZ -0.00001 -0.00001 0.00005 -0.00001 -0.00012 16 2 C 1S 0.01421 0.00064 0.00006 0.01486 -0.69452 17 2S 0.00009 0.00000 0.00000 0.00070 -0.03468 18 2PX -0.00012 -0.00001 0.00000 -0.00002 -0.00041 19 2PY -0.00001 0.00030 -0.00009 0.00000 0.00000 20 2PZ 0.00013 0.00001 0.00000 0.00013 -0.00008 21 3S 0.00567 0.00026 0.00001 0.00295 0.01011 22 3PX 0.00102 0.00005 0.00000 0.00060 0.00079 23 3PY 0.00012 -0.00265 0.00284 -0.00001 0.00000 24 3PZ -0.00084 -0.00004 0.00000 -0.00039 0.00026 25 4XX -0.00031 -0.00001 0.00000 -0.00021 0.00654 26 4YY -0.00059 -0.00003 0.00000 -0.00040 0.00629 27 4ZZ -0.00041 -0.00002 0.00000 -0.00011 0.00636 28 4XY 0.00000 0.00003 -0.00003 0.00000 0.00000 29 4XZ 0.00004 0.00000 0.00000 0.00003 0.00011 30 4YZ 0.00000 -0.00006 0.00015 0.00000 0.00000 31 3 H 1S -0.00014 0.00009 0.00005 0.00003 0.00008 32 2S 0.00132 -0.00100 0.00107 0.00165 0.00041 33 4 H 1S -0.00011 0.00012 0.00028 0.00000 -0.00007 34 2S 0.00137 -0.00127 0.00171 0.00133 -0.00018 35 5 C 1S 0.47332 0.51811 -0.49467 0.49875 0.01051 36 2S 0.02344 0.02586 -0.02562 0.02511 0.00047 37 2PX 0.00013 0.00019 -0.00008 0.00004 -0.00024 38 2PY -0.00005 0.00005 -0.00013 -0.00003 0.00011 39 2PZ 0.00002 0.00005 0.00005 0.00005 0.00012 40 3S -0.00705 -0.00804 0.01279 -0.00948 -0.00186 41 3PX 0.00038 0.00059 0.00177 -0.00122 0.00099 42 3PY -0.00059 -0.00090 0.00165 0.00016 -0.00041 43 3PZ -0.00007 -0.00032 0.00047 -0.00054 -0.00064 44 4XX -0.00443 -0.00478 0.00453 -0.00472 -0.00003 45 4YY -0.00425 -0.00471 0.00421 -0.00431 0.00003 46 4ZZ -0.00434 -0.00469 0.00422 -0.00443 -0.00012 47 4XY -0.00003 0.00001 0.00006 -0.00001 -0.00007 48 4XZ -0.00008 -0.00003 0.00009 -0.00012 -0.00006 49 4YZ 0.00001 0.00000 0.00005 0.00001 0.00012 50 6 H 1S -0.00014 -0.00001 0.00000 -0.00015 0.00018 51 2S -0.00013 -0.00001 0.00000 0.00027 -0.00191 52 7 H 1S -0.00010 -0.00013 -0.00028 0.00000 -0.00007 53 2S 0.00125 0.00139 -0.00170 0.00134 -0.00018 54 8 H 1S -0.00014 -0.00011 -0.00005 0.00003 0.00008 55 2S 0.00122 0.00111 -0.00105 0.00166 0.00041 56 9 C 1S 0.51830 -0.47377 -0.49869 -0.49410 -0.01072 57 2S 0.02569 -0.02366 -0.02582 -0.02487 -0.00049 58 2PX -0.00015 0.00018 0.00008 0.00004 -0.00024 59 2PY 0.00004 0.00005 0.00013 -0.00003 0.00012 60 2PZ -0.00003 0.00005 -0.00005 0.00005 0.00012 61 3S -0.00775 0.00738 0.01287 0.00936 0.00195 62 3PX -0.00043 0.00056 -0.00178 -0.00121 0.00099 63 3PY 0.00067 -0.00084 -0.00165 0.00017 -0.00046 64 3PZ 0.00010 -0.00031 -0.00047 -0.00053 -0.00064 65 4XX -0.00484 0.00437 0.00457 0.00468 0.00003 66 4YY -0.00466 0.00431 0.00425 0.00427 -0.00004 67 4ZZ -0.00475 0.00428 0.00426 0.00439 0.00012 68 4XY -0.00003 -0.00001 0.00006 0.00001 0.00007 69 4XZ -0.00009 0.00002 0.00009 0.00012 0.00006 70 4YZ 0.00001 0.00001 0.00005 -0.00001 -0.00012 71 10 C 1S 0.01422 0.00064 -0.00007 -0.01485 0.70919 72 2S 0.00009 0.00000 0.00000 -0.00070 0.03542 73 2PX 0.00012 0.00001 0.00000 -0.00002 -0.00042 74 2PY -0.00001 0.00030 0.00009 0.00000 0.00000 75 2PZ -0.00013 -0.00001 0.00000 0.00013 -0.00008 76 3S 0.00567 0.00026 -0.00001 -0.00295 -0.01039 77 3PX -0.00102 -0.00005 0.00000 0.00060 0.00084 78 3PY 0.00012 -0.00265 -0.00284 0.00001 0.00000 79 3PZ 0.00084 0.00004 0.00000 -0.00039 0.00022 80 4XX -0.00031 -0.00001 0.00000 0.00021 -0.00668 81 4YY -0.00059 -0.00003 0.00000 0.00040 -0.00642 82 4ZZ -0.00041 -0.00002 0.00000 0.00011 -0.00649 83 4XY 0.00000 -0.00003 -0.00003 0.00000 0.00000 84 4XZ 0.00004 0.00000 0.00000 -0.00003 -0.00011 85 4YZ 0.00000 0.00006 0.00015 0.00000 0.00000 86 11 H 1S -0.00014 0.00009 -0.00005 -0.00003 -0.00008 87 2S 0.00132 -0.00100 -0.00107 -0.00165 -0.00040 88 12 H 1S -0.00011 0.00012 -0.00028 0.00000 0.00006 89 2S 0.00137 -0.00127 -0.00171 -0.00133 0.00017 90 13 C 1S 0.47362 0.51850 0.49429 -0.49844 -0.01072 91 2S 0.02346 0.02588 0.02560 -0.02509 -0.00049 92 2PX -0.00013 -0.00019 -0.00008 0.00004 -0.00024 93 2PY -0.00005 0.00005 0.00013 0.00003 -0.00012 94 2PZ -0.00002 -0.00005 0.00005 0.00005 0.00012 95 3S -0.00705 -0.00805 -0.01278 0.00948 0.00195 96 3PX -0.00038 -0.00059 0.00177 -0.00122 0.00099 97 3PY -0.00059 -0.00090 -0.00165 -0.00016 0.00046 98 3PZ 0.00007 0.00032 0.00047 -0.00054 -0.00064 99 4XX -0.00443 -0.00479 -0.00453 0.00472 0.00003 100 4YY -0.00425 -0.00472 -0.00421 0.00430 -0.00004 101 4ZZ -0.00434 -0.00469 -0.00422 0.00442 0.00012 102 4XY 0.00003 -0.00001 0.00006 -0.00001 -0.00007 103 4XZ -0.00008 -0.00003 -0.00009 0.00012 0.00006 104 4YZ -0.00001 0.00000 0.00005 0.00001 0.00012 105 14 H 1S -0.00014 -0.00001 0.00000 0.00015 -0.00018 106 2S -0.00013 -0.00001 0.00000 -0.00027 0.00194 107 15 H 1S -0.00010 -0.00013 0.00028 0.00000 0.00006 108 2S 0.00125 0.00139 0.00170 -0.00134 0.00017 109 16 H 1S -0.00014 -0.00011 0.00005 -0.00003 -0.00008 110 2S 0.00122 0.00111 0.00105 -0.00166 -0.00040 6 7 8 9 10 O O O O O Eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 1 1 C 1S -0.01048 -0.08442 -0.07824 -0.10239 -0.10048 2 2S -0.00088 0.15816 0.15017 0.19639 0.20181 3 2PX -0.00006 -0.00145 -0.04430 0.00482 -0.05467 4 2PY 0.00021 -0.04783 -0.05498 0.01583 0.01264 5 2PZ -0.00002 0.01489 0.01541 0.00622 -0.00232 6 3S 0.00460 0.13094 0.13059 0.18165 0.18429 7 3PX -0.00002 0.00446 -0.00644 0.00738 -0.01510 8 3PY -0.00241 -0.01007 -0.01206 0.00940 0.01666 9 3PZ -0.00011 -0.00008 -0.00011 0.00193 -0.00260 10 4XX -0.00015 -0.00373 -0.00833 -0.00316 -0.00933 11 4YY -0.00016 0.00338 0.00553 -0.00235 0.00048 12 4ZZ -0.00007 -0.00145 -0.00072 0.00072 0.00252 13 4XY -0.00014 0.00081 0.00301 -0.00121 -0.00164 14 4XZ 0.00005 -0.00179 -0.00346 -0.00200 -0.00493 15 4YZ 0.00006 -0.00201 -0.00238 0.00117 0.00131 16 2 C 1S 0.70925 -0.10073 -0.11877 0.00000 0.00000 17 2S 0.03566 0.19428 0.23130 0.00000 0.00000 18 2PX 0.00037 0.04538 0.02848 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.12589 0.15707 20 2PZ 0.00005 -0.02574 -0.02537 0.00000 0.00000 21 3S -0.01366 0.11641 0.15555 0.00000 0.00000 22 3PX -0.00237 0.00131 -0.00210 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.02145 0.03542 24 3PZ 0.00156 0.00733 0.00994 0.00000 0.00000 25 4XX -0.00666 -0.00597 -0.00962 0.00000 0.00000 26 4YY -0.00634 0.00267 0.00236 0.00000 0.00000 27 4ZZ -0.00650 -0.00250 -0.00178 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00734 0.00600 29 4XZ -0.00001 -0.00528 -0.00602 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00633 -0.00759 31 3 H 1S 0.00000 0.03936 0.04096 0.07554 0.08693 32 2S 0.00053 0.00630 0.00921 0.02070 0.02904 33 4 H 1S -0.00029 0.04441 0.03971 0.06839 0.07357 34 2S -0.00028 0.00561 0.00619 0.01714 0.02347 35 5 C 1S -0.01048 -0.08442 -0.07824 0.10239 0.10048 36 2S -0.00088 0.15816 0.15017 -0.19639 -0.20181 37 2PX -0.00006 -0.00145 -0.04430 -0.00482 0.05467 38 2PY -0.00021 0.04783 0.05498 0.01583 0.01264 39 2PZ -0.00002 0.01489 0.01541 -0.00622 0.00232 40 3S 0.00460 0.13094 0.13059 -0.18165 -0.18429 41 3PX -0.00002 0.00446 -0.00644 -0.00738 0.01510 42 3PY 0.00241 0.01007 0.01206 0.00940 0.01666 43 3PZ -0.00011 -0.00008 -0.00011 -0.00193 0.00260 44 4XX -0.00015 -0.00373 -0.00833 0.00316 0.00933 45 4YY -0.00016 0.00338 0.00553 0.00235 -0.00048 46 4ZZ -0.00007 -0.00145 -0.00072 -0.00072 -0.00252 47 4XY 0.00014 -0.00081 -0.00301 -0.00121 -0.00164 48 4XZ 0.00005 -0.00179 -0.00346 0.00200 0.00493 49 4YZ -0.00006 0.00201 0.00238 0.00117 0.00131 50 6 H 1S -0.00018 0.04620 0.06342 0.00000 0.00000 51 2S 0.00121 0.00492 0.00912 0.00000 0.00000 52 7 H 1S -0.00029 0.04441 0.03971 -0.06839 -0.07357 53 2S -0.00028 0.00561 0.00619 -0.01714 -0.02347 54 8 H 1S 0.00000 0.03936 0.04096 -0.07554 -0.08693 55 2S 0.00053 0.00630 0.00921 -0.02070 -0.02904 56 9 C 1S -0.01026 -0.08442 0.07824 -0.10239 0.10048 57 2S -0.00087 0.15816 -0.15017 0.19639 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110 2S 0.00015 -0.00229 -0.00018 -0.00834 0.00008 76 77 78 79 80 76 3S 0.20203 77 3PX 0.00000 0.17469 78 3PY 0.00000 0.00000 0.03406 79 3PZ 0.00000 0.00000 0.00000 0.05673 80 4XX -0.00550 0.00000 0.00000 0.00000 0.00087 81 4YY -0.00332 0.00000 0.00000 0.00000 0.00005 82 4ZZ 0.00174 0.00000 0.00000 0.00000 0.00002 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S -0.00241 -0.00008 -0.00141 0.00003 0.00000 87 2S -0.00685 -0.00055 -0.00621 0.00019 -0.00006 88 12 H 1S -0.00197 0.00034 -0.00197 -0.00192 0.00000 89 2S -0.00487 0.00010 -0.00384 -0.00730 0.00005 90 13 C 1S 0.00012 -0.00070 -0.00084 0.00001 0.00000 91 2S 0.00337 0.00711 0.01343 0.00050 -0.00022 92 2PX 0.00354 0.02021 0.00458 0.00299 0.00002 93 2PY 0.02240 0.00337 0.00525 0.00267 -0.00033 94 2PZ 0.00386 0.00239 0.00513 0.00104 -0.00003 95 3S -0.00769 0.01250 0.01177 0.00082 -0.00021 96 3PX 0.00326 0.04404 0.00362 0.00346 -0.00040 97 3PY 0.01695 -0.00290 -0.00126 0.00441 -0.00040 98 3PZ 0.00168 0.00245 0.00331 0.00381 0.00010 99 4XX -0.00024 -0.00076 -0.00025 0.00029 0.00000 100 4YY 0.00125 0.00027 -0.00015 0.00039 -0.00004 101 4ZZ -0.00073 0.00043 -0.00077 -0.00041 0.00001 102 4XY 0.00030 0.00056 0.00005 0.00007 0.00001 103 4XZ 0.00004 0.00005 0.00004 0.00004 0.00000 104 4YZ 0.00031 0.00014 0.00004 0.00033 0.00000 105 14 H 1S 0.04492 0.00359 0.00000 0.04038 -0.00074 106 2S 0.03560 0.00128 0.00000 0.04183 -0.00046 107 15 H 1S -0.00197 0.00034 -0.00197 -0.00192 0.00000 108 2S -0.00487 0.00010 -0.00384 -0.00730 0.00005 109 16 H 1S -0.00241 -0.00008 -0.00141 0.00003 0.00000 110 2S -0.00685 -0.00055 -0.00621 0.00019 -0.00006 81 82 83 84 85 81 4YY 0.00133 82 4ZZ -0.00028 0.00172 83 4XY 0.00000 0.00000 0.00093 84 4XZ 0.00000 0.00000 0.00000 0.00041 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00072 86 11 H 1S 0.00013 -0.00001 0.00000 0.00000 0.00000 87 2S 0.00082 -0.00024 -0.00003 0.00000 -0.00001 88 12 H 1S -0.00002 0.00006 0.00000 0.00002 0.00007 89 2S -0.00048 0.00091 -0.00003 0.00007 0.00020 90 13 C 1S -0.00012 0.00001 -0.00007 -0.00001 -0.00007 91 2S 0.00171 -0.00048 0.00077 0.00006 0.00080 92 2PX 0.00084 -0.00018 0.00033 0.00005 0.00032 93 2PY -0.00113 -0.00074 0.00126 0.00025 0.00113 94 2PZ 0.00108 -0.00001 0.00039 0.00005 0.00029 95 3S 0.00264 -0.00159 0.00041 0.00000 0.00035 96 3PX 0.00049 -0.00018 0.00045 0.00006 0.00009 97 3PY -0.00049 -0.00094 0.00009 0.00002 0.00008 98 3PZ 0.00049 -0.00037 0.00010 0.00005 0.00028 99 4XX -0.00005 0.00001 0.00000 0.00000 -0.00004 100 4YY 0.00013 -0.00014 -0.00007 -0.00002 -0.00008 101 4ZZ -0.00010 0.00004 -0.00001 0.00000 -0.00001 102 4XY -0.00005 0.00001 -0.00002 -0.00001 0.00003 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ -0.00011 0.00000 0.00003 -0.00001 -0.00001 105 14 H 1S -0.00128 0.00619 0.00000 0.00146 0.00000 106 2S -0.00356 0.00634 0.00000 0.00027 0.00000 107 15 H 1S -0.00002 0.00006 0.00000 0.00002 0.00007 108 2S -0.00048 0.00091 -0.00003 0.00007 0.00020 109 16 H 1S 0.00013 -0.00001 0.00000 0.00000 0.00000 110 2S 0.00082 -0.00024 -0.00003 0.00000 -0.00001 86 87 88 89 90 86 11 H 1S 0.21424 87 2S 0.10887 0.14538 88 12 H 1S -0.00052 -0.00828 0.21470 89 2S -0.00813 -0.02479 0.10829 0.14436 90 13 C 1S 0.00000 0.00000 0.00000 0.00001 2.05425 91 2S 0.00000 0.00014 0.00000 -0.00031 -0.01327 92 2PX 0.00000 0.00000 0.00000 0.00007 0.00000 93 2PY 0.00000 0.00046 -0.00002 -0.00092 0.00000 94 2PZ 0.00000 0.00001 0.00000 0.00012 0.00000 95 3S 0.00012 0.00173 -0.00037 -0.00253 -0.03532 96 3PX 0.00000 0.00008 0.00007 0.00034 0.00000 97 3PY 0.00018 0.00266 -0.00061 -0.00310 0.00000 98 3PZ 0.00001 0.00009 -0.00029 -0.00051 0.00000 99 4XX 0.00000 0.00000 0.00000 0.00001 -0.00097 100 4YY 0.00000 -0.00003 0.00000 -0.00010 -0.00141 101 4ZZ 0.00000 0.00000 0.00000 0.00007 -0.00148 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 105 14 H 1S -0.00002 -0.00107 0.00000 0.00043 0.00000 106 2S -0.00097 -0.00522 0.00039 0.00480 0.00022 107 15 H 1S 0.00000 0.00000 0.00000 0.00037 -0.00193 108 2S 0.00000 -0.00012 0.00037 0.00406 -0.00096 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00188 110 2S 0.00000 -0.00020 0.00000 -0.00012 -0.00084 91 92 93 94 95 91 2S 0.31775 92 2PX 0.00000 0.32547 93 2PY 0.00000 0.00000 0.41627 94 2PZ 0.00000 0.00000 0.00000 0.40527 95 3S 0.24430 0.00000 0.00000 0.00000 0.31151 96 3PX 0.00000 0.11684 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.09353 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.09719 0.00000 99 4XX -0.00927 0.00000 0.00000 0.00000 -0.00740 100 4YY -0.00006 0.00000 0.00000 0.00000 0.00015 101 4ZZ 0.00088 0.00000 0.00000 0.00000 0.00158 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00021 -0.00017 -0.00024 -0.00031 -0.00387 106 2S -0.00350 -0.00222 -0.00323 -0.00481 -0.01328 107 15 H 1S 0.03132 0.00205 0.00041 0.09510 0.04150 108 2S 0.01484 0.00134 0.00018 0.05893 0.01815 109 16 H 1S 0.03062 0.01011 0.07069 0.01722 0.03563 110 2S 0.01293 0.00742 0.04390 0.01091 0.00793 96 97 98 99 100 96 3PX 0.13785 97 3PY 0.00000 0.07094 98 3PZ 0.00000 0.00000 0.07658 99 4XX 0.00000 0.00000 0.00000 0.00144 100 4YY 0.00000 0.00000 0.00000 -0.00001 0.00127 101 4ZZ 0.00000 0.00000 0.00000 -0.00012 -0.00028 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00132 -0.00247 -0.00120 0.00000 -0.00003 106 2S -0.00475 -0.00731 -0.00540 0.00008 -0.00058 107 15 H 1S 0.00110 0.00044 0.05341 -0.00098 -0.00116 108 2S 0.00085 0.00032 0.05124 -0.00164 -0.00332 109 16 H 1S 0.00597 0.04038 0.00836 -0.00065 0.00331 110 2S 0.00848 0.03684 0.00756 -0.00028 0.00364 101 102 103 104 105 101 4ZZ 0.00180 102 4XY 0.00000 0.00084 103 4XZ 0.00000 0.00000 0.00028 104 4YZ 0.00000 0.00000 0.00000 0.00082 105 14 H 1S 0.00006 0.00001 0.00002 0.00006 0.21617 106 2S 0.00092 0.00000 0.00007 0.00019 0.11716 107 15 H 1S 0.00743 0.00000 0.00016 0.00012 0.00000 108 2S 0.00640 0.00000 0.00002 0.00004 0.00043 109 16 H 1S -0.00095 0.00150 0.00024 0.00210 -0.00002 110 2S -0.00235 0.00028 0.00003 0.00046 -0.00107 106 107 108 109 110 106 2S 0.16644 107 15 H 1S 0.00039 0.21470 108 2S 0.00480 0.10829 0.14436 109 16 H 1S -0.00097 -0.00052 -0.00813 0.21424 110 2S -0.00522 -0.00828 -0.02479 0.10887 0.14538 Gross orbital populations: 1 1 1 C 1S 1.99228 2 2S 0.69647 3 2PX 0.57044 4 2PY 0.74514 5 2PZ 0.71884 6 3S 0.63100 7 3PX 0.37325 8 3PY 0.27327 9 3PZ 0.31307 10 4XX -0.01499 11 4YY 0.00613 12 4ZZ 0.00947 13 4XY 0.00655 14 4XZ 0.00221 15 4YZ 0.00691 16 2 C 1S 1.99196 17 2S 0.70329 18 2PX 0.61715 19 2PY 0.74283 20 2PZ 0.70583 21 3S 0.49666 22 3PX 0.38808 23 3PY 0.14931 24 3PZ 0.24429 25 4XX -0.01855 26 4YY -0.00013 27 4ZZ 0.00554 28 4XY 0.00879 29 4XZ 0.00331 30 4YZ 0.00754 31 3 H 1S 0.52949 32 2S 0.32587 33 4 H 1S 0.53041 34 2S 0.31869 35 5 C 1S 1.99228 36 2S 0.69647 37 2PX 0.57044 38 2PY 0.74514 39 2PZ 0.71884 40 3S 0.63100 41 3PX 0.37325 42 3PY 0.27327 43 3PZ 0.31307 44 4XX -0.01499 45 4YY 0.00613 46 4ZZ 0.00947 47 4XY 0.00655 48 4XZ 0.00221 49 4YZ 0.00691 50 6 H 1S 0.53243 51 2S 0.35271 52 7 H 1S 0.53041 53 2S 0.31869 54 8 H 1S 0.52949 55 2S 0.32587 56 9 C 1S 1.99228 57 2S 0.69647 58 2PX 0.57044 59 2PY 0.74514 60 2PZ 0.71884 61 3S 0.63100 62 3PX 0.37325 63 3PY 0.27327 64 3PZ 0.31307 65 4XX -0.01499 66 4YY 0.00613 67 4ZZ 0.00947 68 4XY 0.00655 69 4XZ 0.00221 70 4YZ 0.00691 71 10 C 1S 1.99196 72 2S 0.70329 73 2PX 0.61715 74 2PY 0.74283 75 2PZ 0.70583 76 3S 0.49666 77 3PX 0.38808 78 3PY 0.14931 79 3PZ 0.24429 80 4XX -0.01855 81 4YY -0.00013 82 4ZZ 0.00554 83 4XY 0.00879 84 4XZ 0.00331 85 4YZ 0.00754 86 11 H 1S 0.52949 87 2S 0.32587 88 12 H 1S 0.53041 89 2S 0.31869 90 13 C 1S 1.99228 91 2S 0.69647 92 2PX 0.57044 93 2PY 0.74514 94 2PZ 0.71884 95 3S 0.63100 96 3PX 0.37325 97 3PY 0.27327 98 3PZ 0.31307 99 4XX -0.01499 100 4YY 0.00613 101 4ZZ 0.00947 102 4XY 0.00655 103 4XZ 0.00221 104 4YZ 0.00691 105 14 H 1S 0.53243 106 2S 0.35271 107 15 H 1S 0.53041 108 2S 0.31869 109 16 H 1S 0.52949 110 2S 0.32587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092114 0.552866 0.359563 0.375396 -0.047609 -0.053272 2 C 0.552866 4.831592 -0.028095 -0.033089 0.552866 0.377856 3 H 0.359563 -0.028095 0.577363 -0.041723 0.005478 -0.007270 4 H 0.375396 -0.033089 -0.041723 0.575623 -0.008052 0.005619 5 C -0.047609 0.552866 0.005478 -0.008052 5.092114 -0.053272 6 H -0.053272 0.377856 -0.007270 0.005619 -0.053272 0.616932 7 H -0.008052 -0.033089 -0.000122 0.004809 0.375396 0.005619 8 H 0.005478 -0.028095 -0.000204 -0.000122 0.359563 -0.007270 9 C 0.148781 -0.040062 -0.009392 -0.023416 -0.021657 -0.001121 10 C -0.040062 -0.055274 0.002172 -0.007663 -0.040063 -0.000547 11 H -0.009392 0.002172 -0.000788 -0.002091 0.000565 -0.000048 12 H -0.023416 -0.007663 -0.002091 0.002412 -0.000150 0.001524 13 C -0.021657 -0.040062 0.000565 -0.000150 0.148781 -0.001121 14 H -0.001121 -0.000547 -0.000048 0.001524 -0.001121 0.000027 15 H -0.000150 -0.007663 -0.000044 0.000066 -0.023416 0.001524 16 H 0.000565 0.002172 -0.000002 -0.000044 -0.009392 -0.000048 7 8 9 10 11 12 1 C -0.008052 0.005478 0.148781 -0.040062 -0.009392 -0.023416 2 C -0.033089 -0.028095 -0.040062 -0.055274 0.002172 -0.007663 3 H -0.000122 -0.000204 -0.009392 0.002172 -0.000788 -0.002091 4 H 0.004809 -0.000122 -0.023416 -0.007663 -0.002091 0.002412 5 C 0.375396 0.359563 -0.021657 -0.040063 0.000565 -0.000150 6 H 0.005619 -0.007270 -0.001121 -0.000547 -0.000048 0.001524 7 H 0.575624 -0.041723 -0.000150 -0.007663 -0.000044 0.000066 8 H -0.041723 0.577363 0.000565 0.002172 -0.000002 -0.000044 9 C -0.000150 0.000565 5.092114 0.552866 0.359563 0.375396 10 C -0.007663 0.002172 0.552866 4.831592 -0.028095 -0.033089 11 H -0.000044 -0.000002 0.359563 -0.028095 0.577363 -0.041723 12 H 0.000066 -0.000044 0.375396 -0.033089 -0.041723 0.575623 13 C -0.023416 -0.009392 -0.047609 0.552866 0.005478 -0.008052 14 H 0.001524 -0.000048 -0.053272 0.377856 -0.007270 0.005619 15 H 0.002412 -0.002091 -0.008052 -0.033089 -0.000122 0.004809 16 H -0.002091 -0.000788 0.005478 -0.028095 -0.000204 -0.000122 13 14 15 16 1 C -0.021657 -0.001121 -0.000150 0.000565 2 C -0.040062 -0.000547 -0.007663 0.002172 3 H 0.000565 -0.000048 -0.000044 -0.000002 4 H -0.000150 0.001524 0.000066 -0.000044 5 C 0.148781 -0.001121 -0.023416 -0.009392 6 H -0.001121 0.000027 0.001524 -0.000048 7 H -0.023416 0.001524 0.002412 -0.002091 8 H -0.009392 -0.000048 -0.002091 -0.000788 9 C -0.047609 -0.053272 -0.008052 0.005478 10 C 0.552866 0.377856 -0.033089 -0.028095 11 H 0.005478 -0.007270 -0.000122 -0.000204 12 H -0.008052 0.005619 0.004809 -0.000122 13 C 5.092113 -0.053272 0.375396 0.359563 14 H -0.053272 0.616932 0.005619 -0.007270 15 H 0.375396 0.005619 0.575623 -0.041723 16 H 0.359563 -0.007270 -0.041723 0.577363 Mulliken charges: 1 1 C -0.330029 2 C -0.045884 3 H 0.144637 4 H 0.150901 5 C -0.330029 6 H 0.114868 7 H 0.150900 8 H 0.144637 9 C -0.330029 10 C -0.045884 11 H 0.144637 12 H 0.150901 13 C -0.330029 14 H 0.114868 15 H 0.150901 16 H 0.144637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034492 2 C 0.068984 5 C -0.034492 9 C -0.034492 10 C 0.068984 13 C -0.034492 APT charges: 1 1 C 0.126311 2 C -0.199718 3 H -0.001757 4 H -0.029318 5 C 0.126311 6 H 0.009248 7 H -0.029318 8 H -0.001757 9 C 0.126311 10 C -0.199718 11 H -0.001757 12 H -0.029318 13 C 0.126311 14 H 0.009248 15 H -0.029318 16 H -0.001757 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095235 2 C -0.190470 5 C 0.095235 9 C 0.095235 10 C -0.190470 13 C 0.095235 Electronic spatial extent (au): = 571.0628 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= 0.0000 XZ= -1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= 0.0000 XZ= -1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0147 YYYY= -319.8184 ZZZZ= -91.2957 XXXY= -0.0001 XXXZ= -10.2055 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= -3.3160 ZZXY= 0.0000 N-N= 2.306276516252D+02 E-N=-1.003390450422D+03 KE= 2.321956821534D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186562 15.882610 2 O -10.186561 15.883539 3 O -10.186545 15.888962 4 O -10.186541 15.885389 5 O -10.169370 15.881708 6 O -10.169368 15.882547 7 O -0.806559 1.373389 8 O -0.748156 1.577813 9 O -0.699424 1.356478 10 O -0.629577 1.496213 11 O -0.556177 1.294839 12 O -0.541528 1.139248 13 O -0.469743 0.948026 14 O -0.448937 1.095186 15 O -0.432222 1.039371 16 O -0.400243 1.310320 17 O -0.371796 1.117401 18 O -0.364227 0.990788 19 O -0.357358 1.144724 20 O -0.347404 1.347112 21 O -0.334471 1.137515 22 O -0.264151 1.151912 23 O -0.193487 1.272752 24 V -0.011222 1.296805 25 V 0.063541 1.689755 26 V 0.109455 0.882368 27 V 0.111770 0.996809 28 V 0.130357 0.979913 29 V 0.146521 1.316616 30 V 0.151989 1.117197 31 V 0.154298 0.968183 32 V 0.189203 1.164064 33 V 0.191520 0.989210 34 V 0.197909 0.989276 35 V 0.199160 1.117522 36 V 0.223330 1.209113 37 V 0.304199 1.244168 38 V 0.316745 1.456909 39 V 0.352327 1.363199 40 V 0.352809 1.291424 41 V 0.502566 1.797495 42 V 0.511317 1.547359 43 V 0.516331 1.548519 44 V 0.524060 1.863054 45 V 0.575050 2.027275 46 V 0.576225 1.931866 47 V 0.609418 2.032893 48 V 0.625358 2.079037 49 V 0.634295 1.793214 50 V 0.649071 2.290969 51 V 0.668906 2.361959 52 V 0.743354 2.015403 53 V 0.747483 2.850823 54 V 0.795509 2.537646 55 V 0.806371 2.737092 56 V 0.810271 2.674154 57 V 0.839029 2.738441 58 V 0.859560 2.746602 59 V 0.861252 2.921774 60 V 0.878283 2.607120 61 V 0.906008 2.558932 62 V 0.937958 2.652134 63 V 0.941674 2.679794 64 V 0.942370 2.207476 65 V 0.960539 2.561707 66 V 0.976543 2.640430 67 V 1.048083 2.368406 68 V 1.164740 2.358014 69 V 1.179925 2.228687 70 V 1.223150 2.273044 71 V 1.244826 2.726793 72 V 1.375308 2.251291 73 V 1.395910 2.562981 74 V 1.405473 2.596907 75 V 1.529191 2.767491 76 V 1.563647 2.689171 77 V 1.585102 2.714689 78 V 1.714911 2.958465 79 V 1.733947 2.916279 80 V 1.745783 2.928191 81 V 1.800358 2.993077 82 V 1.809317 2.896362 83 V 1.892001 3.100271 84 V 1.953306 3.156212 85 V 2.015503 3.377120 86 V 2.040055 3.248097 87 V 2.085112 3.420597 88 V 2.085823 3.442846 89 V 2.091681 3.428312 90 V 2.242390 3.642989 91 V 2.245312 3.585286 92 V 2.264157 3.547561 93 V 2.274648 3.492437 94 V 2.287089 3.650961 95 V 2.295891 3.729376 96 V 2.310011 3.587643 97 V 2.472944 3.769177 98 V 2.516506 4.150979 99 V 2.586359 4.065254 100 V 2.593986 3.914528 101 V 2.761959 4.622160 102 V 2.791591 4.587150 103 V 2.813192 4.430763 104 V 2.847133 4.491628 105 V 4.144632 10.154283 106 V 4.252957 10.222062 107 V 4.266511 10.494789 108 V 4.421822 10.736627 109 V 4.422751 10.124121 110 V 4.507331 10.274054 Total kinetic energy from orbitals= 2.321956821534D+02 Exact polarizability: 72.863 0.000 75.899 -6.017 0.000 53.232 Approx polarizability: 136.609 0.000 119.567 -14.514 0.000 78.978 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.5417 0.0003 0.0007 0.0008 21.9491 27.2871 Low frequencies --- 39.7422 194.5205 267.9553 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5403810 1.9449256 0.4004782 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 -- -565.5417 194.5205 267.9222 Red. masses -- 10.4777 2.1448 7.9637 Frc consts -- 1.9745 0.0478 0.3368 IR Inten -- 0.0826 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.04 0.08 -0.04 0.03 0.15 0.38 0.00 0.08 2 6 0.00 -0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 3 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 0.24 -0.02 0.03 4 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 0.14 0.04 0.04 5 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 0.38 0.00 0.08 6 1 0.00 -0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 7 1 0.11 0.03 0.01 0.17 0.20 -0.15 0.14 -0.04 0.04 8 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 0.24 0.02 0.03 9 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 -0.38 0.00 -0.08 10 6 0.00 -0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 11 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 -0.24 -0.02 -0.03 12 1 0.11 0.03 0.01 0.17 0.20 -0.15 -0.14 0.04 -0.04 13 6 0.45 0.04 0.08 -0.04 0.03 0.15 -0.38 0.00 -0.08 14 1 0.00 -0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 15 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 -0.14 -0.04 -0.04 16 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 -0.24 0.02 -0.03 4 5 6 A A A Frequencies -- 375.6197 387.7266 439.3760 Red. masses -- 1.9548 4.2986 1.7817 Frc consts -- 0.1625 0.3807 0.2027 IR Inten -- 3.3003 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 -0.01 0.09 0.06 2 6 0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 -0.11 3 1 0.03 0.02 -0.18 -0.14 0.14 0.06 -0.07 -0.03 0.27 4 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 -0.03 0.34 0.08 5 6 -0.04 0.06 -0.06 0.19 0.17 0.04 -0.01 -0.09 0.06 6 1 0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 -0.16 7 1 -0.16 0.26 -0.09 0.26 0.24 0.05 -0.03 -0.34 0.08 8 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 -0.07 0.03 0.27 9 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 0.01 0.09 -0.06 10 6 0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 0.11 11 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 0.07 -0.03 -0.27 12 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 0.03 0.34 -0.08 13 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 0.01 -0.09 -0.06 14 1 0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 0.16 15 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 0.03 -0.34 -0.08 16 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 0.07 0.03 -0.27 7 8 9 A A A Frequencies -- 486.9950 518.3574 780.3130 Red. masses -- 1.5360 2.7519 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2470 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 -0.03 -0.02 2 6 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 3 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 0.27 -0.01 0.16 4 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 -0.12 0.08 -0.03 5 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 0.03 -0.02 6 1 0.39 0.00 0.08 0.58 0.00 0.12 0.46 0.00 0.17 7 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 -0.12 -0.08 -0.03 8 1 0.00 0.03 0.23 -0.05 0.01 0.04 0.27 0.01 0.16 9 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 -0.03 0.02 10 6 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 11 1 0.00 0.03 0.23 0.05 -0.01 -0.04 -0.27 -0.01 -0.16 12 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 0.12 0.08 0.03 13 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 0.03 0.02 14 1 0.39 0.00 0.08 -0.58 0.00 -0.12 -0.46 0.00 -0.17 15 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 0.12 -0.08 0.03 16 1 0.00 -0.03 0.23 0.05 0.01 -0.04 -0.27 0.01 -0.16 10 11 12 A A A Frequencies -- 791.4947 828.5337 882.7140 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3943 0.0000 30.2658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 0.04 0.02 2 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 -0.04 0.00 3 1 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 -0.40 0.01 -0.22 4 1 0.11 -0.04 0.02 0.27 -0.21 0.07 -0.10 -0.12 -0.01 5 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 0.04 -0.02 6 1 -0.40 0.00 -0.19 0.00 -0.08 0.00 0.00 -0.16 0.00 7 1 0.11 0.04 0.02 -0.27 -0.21 -0.07 0.10 -0.12 0.01 8 1 -0.33 0.03 -0.11 0.19 0.12 0.27 0.40 0.01 0.22 9 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 0.04 -0.02 10 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 11 1 -0.33 0.03 -0.11 -0.19 -0.12 -0.27 0.40 0.01 0.22 12 1 0.11 0.04 0.02 0.27 0.21 0.07 0.10 -0.12 0.01 13 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 0.04 0.02 14 1 -0.40 0.00 -0.19 0.00 0.08 0.00 0.00 -0.16 0.00 15 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 -0.10 -0.12 -0.01 16 1 -0.33 -0.03 -0.11 0.19 -0.12 0.27 -0.40 0.01 -0.22 13 14 15 A A A Frequencies -- 940.5686 988.7872 990.0047 Red. masses -- 1.2568 1.6866 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1083 0.0000 18.9003 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.07 0.03 0.10 0.03 0.01 -0.04 -0.03 2 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 0.03 0.00 0.05 3 1 -0.20 -0.19 0.16 -0.25 0.14 -0.27 0.20 -0.07 0.18 4 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 -0.25 0.07 -0.05 5 6 -0.01 0.00 0.07 0.03 -0.10 0.03 0.01 0.04 -0.03 6 1 0.00 0.19 0.00 0.33 0.00 0.16 -0.43 0.00 -0.14 7 1 0.20 0.29 0.08 -0.06 0.10 -0.01 -0.25 -0.07 -0.05 8 1 0.20 -0.19 -0.16 -0.25 -0.14 -0.27 0.20 0.07 0.18 9 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 0.01 0.04 -0.03 10 6 0.00 -0.03 0.00 0.09 0.00 0.01 0.03 0.00 0.05 11 1 0.20 -0.19 -0.16 0.25 0.14 0.27 0.20 0.07 0.18 12 1 0.20 0.29 0.08 0.06 -0.10 0.01 -0.25 -0.07 -0.05 13 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 0.01 -0.04 -0.03 14 1 0.00 0.19 0.00 -0.33 0.00 -0.16 -0.43 0.00 -0.14 15 1 -0.20 0.29 -0.08 0.06 0.10 0.01 -0.25 0.07 -0.05 16 1 -0.20 -0.19 0.16 0.25 -0.14 0.27 0.20 -0.07 0.18 16 17 18 A A A Frequencies -- 1002.1476 1036.7440 1053.3964 Red. masses -- 1.0373 1.6531 1.2822 Frc consts -- 0.6138 1.0468 0.8383 IR Inten -- 0.0000 0.2443 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.03 -0.11 0.01 -0.02 0.07 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 3 1 0.26 0.16 -0.07 -0.33 -0.30 0.12 0.37 0.25 -0.05 4 1 -0.24 -0.23 -0.03 -0.08 0.04 0.01 0.19 -0.01 0.02 5 6 0.01 0.01 -0.02 0.03 0.11 0.01 -0.02 -0.07 -0.01 6 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 7 1 0.24 -0.23 0.03 -0.08 -0.04 0.01 0.19 0.01 0.02 8 1 -0.26 0.16 0.07 -0.33 0.30 0.12 0.37 -0.25 -0.05 9 6 -0.01 -0.01 0.02 0.03 0.11 0.01 0.02 0.07 0.01 10 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 11 1 0.26 -0.16 -0.07 -0.33 0.30 0.12 -0.37 0.25 0.05 12 1 -0.24 0.23 -0.03 -0.08 -0.04 0.01 -0.19 -0.01 -0.02 13 6 0.01 -0.01 -0.02 0.03 -0.11 0.01 0.02 -0.07 0.01 14 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 15 1 0.24 0.23 0.03 -0.08 0.04 0.01 -0.19 0.01 -0.02 16 1 -0.26 -0.16 0.07 -0.33 -0.30 0.12 -0.37 -0.25 0.05 19 20 21 A A A Frequencies -- 1056.0503 1127.1716 1127.5237 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.06 -0.02 -0.02 -0.03 -0.03 0.05 2 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 0.00 -0.04 3 1 0.20 0.09 -0.02 0.34 0.08 0.08 -0.07 -0.04 0.01 4 1 -0.41 -0.12 -0.09 0.33 0.06 0.04 0.43 -0.02 0.12 5 6 0.01 0.01 0.02 0.06 -0.02 0.02 -0.03 0.03 0.05 6 1 0.00 -0.16 0.00 0.00 0.03 0.00 0.26 0.00 0.06 7 1 0.41 -0.12 0.09 -0.33 0.06 -0.04 0.43 0.02 0.12 8 1 -0.20 0.09 0.02 -0.34 0.08 -0.08 -0.07 0.04 0.01 9 6 0.01 0.01 0.02 -0.06 0.02 -0.02 0.03 -0.03 -0.05 10 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.04 11 1 -0.20 0.09 0.02 0.34 -0.08 0.08 0.07 -0.04 -0.01 12 1 0.41 -0.12 0.09 0.33 -0.06 0.04 -0.43 -0.02 -0.12 13 6 -0.01 0.01 -0.02 0.06 0.02 0.02 0.03 0.03 -0.05 14 1 0.00 -0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 -0.06 15 1 -0.41 -0.12 -0.09 -0.33 -0.06 -0.04 -0.43 0.02 -0.12 16 1 0.20 0.09 -0.02 -0.34 -0.08 -0.08 0.07 0.04 -0.01 22 23 24 A A A Frequencies -- 1160.8313 1260.0142 1271.6599 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5139 1.4974 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 2 6 -0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 0.14 3 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 4 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 5 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 6 1 -0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 0.16 7 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 8 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 9 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 10 6 -0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 -0.14 11 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 12 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 13 6 0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 14 1 -0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 -0.16 15 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 16 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 25 26 27 A A A Frequencies -- 1297.1172 1301.6506 1439.5454 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7088 0.5805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 2 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 3 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 4 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 5 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 6 1 0.00 0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 7 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 8 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 9 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 10 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 11 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 12 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 13 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 14 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 15 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 16 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 28 29 30 A A A Frequencies -- 1472.5581 1549.5201 1550.5119 Red. masses -- 1.2273 1.2601 1.2370 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3069 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.01 0.06 -0.04 -0.01 -0.06 0.04 2 6 0.00 -0.09 0.00 -0.03 0.00 0.02 0.02 0.00 -0.02 3 1 0.06 0.19 -0.30 -0.07 -0.15 0.32 0.05 0.15 -0.33 4 1 -0.10 0.27 0.02 0.09 -0.32 -0.05 -0.09 0.32 0.05 5 6 -0.01 0.00 -0.02 0.01 -0.06 -0.04 -0.01 0.06 0.04 6 1 0.00 0.26 0.00 -0.01 0.00 0.04 0.02 0.00 -0.03 7 1 0.10 0.27 -0.02 0.09 0.32 -0.05 -0.09 -0.32 0.05 8 1 -0.06 0.19 0.30 -0.07 0.15 0.32 0.05 -0.15 -0.33 9 6 0.01 0.00 0.02 0.01 -0.06 -0.04 0.01 -0.06 -0.04 10 6 0.00 0.09 0.00 -0.03 0.00 0.02 -0.02 0.00 0.02 11 1 0.06 -0.19 -0.30 -0.07 0.15 0.32 -0.05 0.15 0.33 12 1 -0.10 -0.27 0.02 0.09 0.32 -0.05 0.09 0.32 -0.05 13 6 -0.01 0.00 -0.02 0.01 0.06 -0.04 0.01 0.06 -0.04 14 1 0.00 -0.26 0.00 -0.01 0.00 0.04 -0.02 0.00 0.03 15 1 0.10 -0.27 -0.02 0.09 -0.32 -0.05 0.09 -0.32 -0.05 16 1 -0.06 -0.19 0.30 -0.07 -0.15 0.32 -0.05 -0.15 0.33 31 32 33 A A A Frequencies -- 1556.0683 1609.5381 3127.8588 Red. masses -- 1.6155 2.9393 1.0584 Frc consts -- 2.3047 4.4864 6.1006 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 0.03 -0.02 2 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 3 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 0.11 -0.30 -0.16 4 1 -0.11 0.33 0.04 0.04 -0.31 -0.07 -0.05 -0.02 0.34 5 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 0.03 0.02 6 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 7 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 0.05 -0.02 -0.34 8 1 0.01 0.07 0.29 0.03 -0.01 -0.22 -0.11 -0.30 0.16 9 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 -0.03 -0.02 10 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 11 1 0.01 0.07 0.29 -0.03 0.01 0.22 0.11 0.30 -0.16 12 1 0.11 0.33 -0.04 0.04 0.31 -0.07 -0.05 0.02 0.34 13 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 -0.03 0.02 14 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 15 1 -0.11 0.33 0.04 -0.04 0.31 0.07 0.05 0.02 -0.34 16 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 -0.11 0.30 0.16 34 35 36 A A A Frequencies -- 3128.8995 3132.0615 3132.6026 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1058 6.1110 6.1297 IR Inten -- 25.3030 52.7666 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 2 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.02 3 1 -0.12 0.31 0.16 -0.11 0.29 0.15 0.11 -0.29 -0.15 4 1 0.05 0.01 -0.30 0.05 0.02 -0.35 -0.05 -0.01 0.28 5 6 0.01 0.03 0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 6 1 0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 0.28 7 1 0.05 -0.01 -0.30 -0.05 0.02 0.35 -0.05 0.01 0.28 8 1 -0.12 -0.31 0.16 0.11 0.29 -0.15 0.11 0.29 -0.15 9 6 0.01 0.03 0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 10 6 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.02 11 1 -0.12 -0.31 0.16 0.11 0.29 -0.15 -0.11 -0.29 0.15 12 1 0.05 -0.01 -0.30 -0.05 0.02 0.35 0.05 -0.01 -0.28 13 6 0.01 -0.03 0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 14 1 0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 -0.28 15 1 0.05 0.01 -0.30 0.05 0.02 -0.35 0.05 0.01 -0.28 16 1 -0.12 0.31 0.16 -0.11 0.29 0.15 -0.11 0.29 0.15 37 38 39 A A A Frequencies -- 3143.6687 3144.9461 3196.3837 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3382 6.3290 6.7110 IR Inten -- 21.8139 0.0000 11.1995 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 3 1 -0.01 0.03 0.02 -0.03 0.07 0.04 0.12 -0.30 -0.14 4 1 0.03 0.01 -0.19 0.03 0.02 -0.22 0.05 0.03 -0.34 5 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 6 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 7 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 -0.05 0.03 0.34 8 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 -0.12 -0.30 0.14 9 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 -0.04 10 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 11 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 -0.12 -0.30 0.14 12 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 -0.05 0.03 0.34 13 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 0.04 14 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 15 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 0.05 0.03 -0.34 16 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 0.12 -0.30 -0.14 40 41 42 A A A Frequencies -- 3199.7009 3200.5131 3202.7406 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7228 6.7208 IR Inten -- 0.0000 0.0000 62.0423 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 1 -0.11 0.30 0.14 -0.11 0.29 0.14 0.11 -0.28 -0.13 4 1 -0.05 -0.03 0.34 -0.05 -0.03 0.35 0.05 0.03 -0.35 5 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 6 1 -0.06 0.00 0.15 0.00 0.00 0.00 0.06 0.00 -0.16 7 1 -0.05 0.03 0.34 0.05 -0.03 -0.35 0.05 -0.03 -0.35 8 1 -0.11 -0.30 0.14 0.11 0.29 -0.14 0.11 0.28 -0.13 9 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 11 1 0.11 0.30 -0.14 -0.11 -0.29 0.14 0.11 0.28 -0.13 12 1 0.05 -0.03 -0.34 -0.05 0.03 0.35 0.05 -0.03 -0.35 13 6 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 14 1 0.06 0.00 -0.15 0.00 0.00 0.00 0.06 0.00 -0.16 15 1 0.05 0.03 -0.34 0.05 0.03 -0.35 0.05 0.03 -0.35 16 1 0.11 -0.30 -0.14 0.11 -0.29 -0.14 0.11 -0.28 -0.13 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 399.74102 443.32658 733.85727 X 0.99990 0.00000 -0.01409 Y 0.00000 1.00000 0.00000 Z 0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19537 0.11803 Rotational constants (GHZ): 4.51478 4.07091 2.45925 1 imaginary frequencies ignored. Zero-point vibrational energy 372961.9 (Joules/Mol) 89.14003 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.87 385.48 540.43 557.85 632.16 (Kelvin) 700.68 745.80 1122.69 1138.78 1192.07 1270.03 1353.27 1422.64 1424.39 1441.87 1491.64 1515.60 1519.42 1621.75 1622.25 1670.18 1812.88 1829.63 1866.26 1872.78 2071.18 2118.68 2229.41 2230.84 2238.83 2315.76 4500.29 4501.78 4506.33 4507.11 4523.03 4524.87 4598.88 4603.65 4604.82 4608.02 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147974 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409009 Sum of electronic and thermal Enthalpies= -234.408065 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.847 2.184 Vibration 2 0.673 1.732 1.610 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.883408D-52 -52.053839 -119.858393 Total V=0 0.193276D+14 13.286178 30.592556 Vib (Bot) 0.234132D-64 -64.630540 -148.817317 Vib (Bot) 1 0.102718D+01 0.011647 0.026818 Vib (Bot) 2 0.722096D+00 -0.141405 -0.325597 Vib (Bot) 3 0.482822D+00 -0.316213 -0.728108 Vib (Bot) 4 0.463787D+00 -0.333681 -0.768329 Vib (Bot) 5 0.393642D+00 -0.404898 -0.932313 Vib (Bot) 6 0.341359D+00 -0.466788 -1.074820 Vib (Bot) 7 0.311864D+00 -0.506035 -1.165189 Vib (V=0) 0.512245D+01 0.709477 1.633632 Vib (V=0) 1 0.164241D+01 0.215482 0.496165 Vib (V=0) 2 0.137831D+01 0.139346 0.320856 Vib (V=0) 3 0.119507D+01 0.077392 0.178201 Vib (V=0) 4 0.118198D+01 0.072611 0.167192 Vib (V=0) 5 0.113636D+01 0.055516 0.127830 Vib (V=0) 6 0.110541D+01 0.043525 0.100220 Vib (V=0) 7 0.108929D+01 0.037142 0.085523 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129093D+06 5.110903 11.768290 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001611 -0.000024976 -0.000014098 2 6 0.000016152 -0.000000042 0.000034624 3 1 -0.000002299 0.000006050 0.000001011 4 1 0.000004252 0.000000336 0.000007470 5 6 -0.000001554 0.000024975 -0.000014203 6 1 -0.000005171 0.000000006 -0.000007512 7 1 0.000004225 -0.000000327 0.000007507 8 1 -0.000002304 -0.000006030 0.000001034 9 6 0.000001597 -0.000024932 0.000014134 10 6 -0.000016231 -0.000000111 -0.000034551 11 1 0.000002305 0.000006021 -0.000001019 12 1 -0.000004240 0.000000344 -0.000007512 13 6 0.000001692 0.000025073 0.000014177 14 1 0.000005165 -0.000000012 0.000007449 15 1 -0.000004258 -0.000000354 -0.000007498 16 1 0.000002280 -0.000006024 -0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034624 RMS 0.000011955 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022348 RMS 0.000005457 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 --- -0.03985 0.00455 0.00759 0.00945 0.01135 Eigenvalues --- 0.01542 0.02426 0.02543 0.03863 0.04037 Eigenvalues --- 0.04296 0.04569 0.05224 0.05363 0.05465 Eigenvalues --- 0.05730 0.05792 0.05830 0.06041 0.07182 Eigenvalues --- 0.07380 0.07580 0.08838 0.10563 0.11485 Eigenvalues --- 0.13866 0.15142 0.15274 0.34242 0.34807 Eigenvalues --- 0.34953 0.35056 0.35138 0.35231 0.35275 Eigenvalues --- 0.35528 0.35582 0.35685 0.35882 0.41741 Eigenvalues --- 0.45072 0.47077 Eigenvectors required to have negative eigenvalues: R4 R9 R10 R1 R5 1 0.56421 -0.56421 -0.11339 -0.11339 0.11339 R13 D39 D1 D17 D33 1 0.11339 0.10870 0.10870 0.10870 0.10870 Angle between quadratic step and forces= 60.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R2 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R3 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R4 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R5 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R6 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R7 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R8 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R9 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R10 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R11 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R12 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R13 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R14 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R15 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R16 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 A1 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A2 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A3 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A4 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A5 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A6 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A7 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A8 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A9 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A10 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A11 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A15 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A16 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A17 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A18 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A19 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A20 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A21 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A22 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A23 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A24 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A27 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A28 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A29 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D2 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D3 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D4 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D5 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D6 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D7 0.94285 0.00000 0.00000 0.00002 0.00002 0.94287 D8 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D9 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D10 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D11 -1.02923 0.00000 0.00000 -0.00003 -0.00003 -1.02925 D12 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D13 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D14 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D15 2.99078 0.00000 0.00000 0.00002 0.00002 2.99080 D16 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D17 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D18 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D19 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D20 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D21 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D22 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94287 D23 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D24 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D25 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D26 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99080 D27 -0.98078 0.00000 0.00000 0.00000 0.00000 -0.98077 D28 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D29 -0.98078 0.00000 0.00000 0.00000 0.00000 -0.98077 D30 1.02923 0.00000 0.00000 0.00002 0.00002 1.02925 D31 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D32 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D33 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D34 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D35 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D36 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D37 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D38 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D39 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D40 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D41 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D42 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.727701D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9675 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4075 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(5,13) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4075 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0886 -DE/DX = 0.0 ! ! R13 R(10,13) 1.4075 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2537 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9645 -DE/DX = 0.0 ! ! A3 A(2,1,9) 103.6341 -DE/DX = 0.0 ! ! A4 A(3,1,4) 112.4945 -DE/DX = 0.0 ! ! A5 A(3,1,9) 102.3892 -DE/DX = 0.0 ! ! A6 A(4,1,9) 97.7501 -DE/DX = 0.0 ! ! A7 A(1,2,5) 119.9524 -DE/DX = 0.0 ! ! A8 A(1,2,6) 117.6354 -DE/DX = 0.0 ! ! A9 A(5,2,6) 117.6355 -DE/DX = 0.0 ! ! A10 A(2,5,7) 117.9645 -DE/DX = 0.0 ! ! A11 A(2,5,8) 118.2537 -DE/DX = 0.0 ! ! A12 A(2,5,13) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,5,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,5,13) 97.7502 -DE/DX = 0.0 ! ! A15 A(8,5,13) 102.3893 -DE/DX = 0.0 ! ! A16 A(1,9,10) 103.6341 -DE/DX = 0.0 ! ! A17 A(1,9,11) 102.3893 -DE/DX = 0.0 ! ! A18 A(1,9,12) 97.7501 -DE/DX = 0.0 ! ! A19 A(10,9,11) 118.2537 -DE/DX = 0.0 ! ! A20 A(10,9,12) 117.9645 -DE/DX = 0.0 ! ! A21 A(11,9,12) 112.4945 -DE/DX = 0.0 ! ! A22 A(9,10,13) 119.9524 -DE/DX = 0.0 ! ! A23 A(9,10,14) 117.6354 -DE/DX = 0.0 ! ! A24 A(13,10,14) 117.6354 -DE/DX = 0.0 ! ! A25 A(5,13,10) 103.6341 -DE/DX = 0.0 ! ! A26 A(5,13,15) 97.7501 -DE/DX = 0.0 ! ! A27 A(5,13,16) 102.3892 -DE/DX = 0.0 ! ! A28 A(10,13,15) 117.9645 -DE/DX = 0.0 ! ! A29 A(10,13,16) 118.2537 -DE/DX = 0.0 ! ! A30 A(15,13,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -177.578 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -22.6211 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 41.4284 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -163.6148 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -65.1833 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 89.7735 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 54.0211 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 177.5253 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -67.3099 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 177.5253 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -58.9705 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 56.1943 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -67.3099 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 56.1943 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) 171.3592 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) -41.4284 -DE/DX = 0.0 ! ! D17 D(1,2,5,8) 177.578 -DE/DX = 0.0 ! ! D18 D(1,2,5,13) 65.1833 -DE/DX = 0.0 ! ! D19 D(6,2,5,7) 163.6147 -DE/DX = 0.0 ! ! D20 D(6,2,5,8) 22.6211 -DE/DX = 0.0 ! ! D21 D(6,2,5,13) -89.7735 -DE/DX = 0.0 ! ! D22 D(2,5,13,10) -54.0211 -DE/DX = 0.0 ! ! D23 D(2,5,13,15) 67.3099 -DE/DX = 0.0 ! ! D24 D(2,5,13,16) -177.5253 -DE/DX = 0.0 ! ! D25 D(7,5,13,10) 67.3099 -DE/DX = 0.0 ! ! D26 D(7,5,13,15) -171.3591 -DE/DX = 0.0 ! ! D27 D(7,5,13,16) -56.1943 -DE/DX = 0.0 ! ! D28 D(8,5,13,10) -177.5253 -DE/DX = 0.0 ! ! D29 D(8,5,13,15) -56.1943 -DE/DX = 0.0 ! ! D30 D(8,5,13,16) 58.9705 -DE/DX = 0.0 ! ! D31 D(1,9,10,13) -65.1834 -DE/DX = 0.0 ! ! D32 D(1,9,10,14) 89.7736 -DE/DX = 0.0 ! ! D33 D(11,9,10,13) -177.578 -DE/DX = 0.0 ! ! D34 D(11,9,10,14) -22.6211 -DE/DX = 0.0 ! ! D35 D(12,9,10,13) 41.4284 -DE/DX = 0.0 ! ! D36 D(12,9,10,14) -163.6147 -DE/DX = 0.0 ! ! D37 D(9,10,13,5) 65.1833 -DE/DX = 0.0 ! ! D38 D(9,10,13,15) -41.4284 -DE/DX = 0.0 ! ! D39 D(9,10,13,16) 177.578 -DE/DX = 0.0 ! ! D40 D(14,10,13,5) -89.7736 -DE/DX = 0.0 ! ! D41 D(14,10,13,15) 163.6147 -DE/DX = 0.0 ! ! D42 D(14,10,13,16) 22.621 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 chairTS Opt+Freq B3LYP631Gd logM Os||0,1|C,0.9524238212,-1.2185168017,-0.2468700208|C,1.429333885,0.000 1748799,0.2711959103|H,1.3103632825,-2.1451046378,0.2016380858|H,0.824 6256716,-1.2997969089,-1.3248747638|C,0.9521491234,1.2187526079,-0.246 8849748|H,1.813286408,0.0002243105,1.2919089869|H,0.8243331863,1.29999 04494,-1.3248908507|H,1.3098799527,2.145426584,0.2016115272|C,-0.95216 42016,-1.2187282997,0.2468719174|C,-1.429348685,-0.0001504435,-0.27120 91267|H,-1.3098951468,-2.1454020998,-0.201624864|H,-0.8243480172,-1.29 99664021,1.3248777456|C,-0.9524388415,1.2185412309,0.2468565585|H,-1.8 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