Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11016. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Cyclo hexadiene Optimised B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultra fine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=4,38=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=-5,75=-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; 1/10=4,14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.68111 -0.32508 0. C -0.68112 -1.7809 -0.16094 C -1.83141 -2.47196 -0.12933 C -3.15448 -1.80069 0.10437 C -3.15448 -0.30528 -0.26531 C -1.83141 0.36598 -0.03161 H 0.28324 0.15523 0.146 H 0.28324 -2.2612 -0.30694 H -1.86482 -3.55266 -0.24006 H -3.95403 -2.31933 -0.45933 H -3.41393 -0.18733 -1.34019 H -1.86482 1.44669 0.07912 H -3.95403 0.21336 0.29839 H -3.41393 -1.91864 1.17925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3423 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0872 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3423 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0872 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5019 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0869 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5404 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1073 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.112 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5019 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.112 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1073 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0869 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6061 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.9921 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 122.4016 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6061 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 116.9921 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 122.4017 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.9032 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 122.4022 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 115.6692 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.3617 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 110.3377 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 107.9708 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.4225 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.5689 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.8987 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.3617 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.5689 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.4225 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 107.9708 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 110.3377 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.8987 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.9032 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 122.4022 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 115.6691 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -10.6632 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.1987 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.199 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -10.9392 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.5687 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.6537 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 178.5768 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.4917 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.5688 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -179.6536 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 178.577 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.4922 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 23.4448 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 146.5661 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -98.1338 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) -158.3492 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -35.2279 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 80.0722 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -32.6857 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 87.9934 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -156.3095 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -156.3095 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -35.6303 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 80.0667 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 87.9935 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -151.3273 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) -35.6303 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) 23.4446 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) -158.3492 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -98.1339 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 80.0723 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 146.566 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -35.2278 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681115 -0.325077 0.000000 2 6 0 -0.681116 -1.780896 -0.160937 3 6 0 -1.831408 -2.471956 -0.129330 4 6 0 -3.154483 -1.800692 0.104374 5 6 0 -3.154483 -0.305279 -0.265312 6 6 0 -1.831406 0.365984 -0.031609 7 1 0 0.283238 0.155230 0.145997 8 1 0 0.283236 -2.261203 -0.306938 9 1 0 -1.864819 -3.552663 -0.240057 10 1 0 -3.954028 -2.319327 -0.459325 11 1 0 -3.413930 -0.187331 -1.340191 12 1 0 -1.864817 1.446691 0.079119 13 1 0 -3.954028 0.213356 0.298387 14 1 0 -3.413930 -1.918641 1.179253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464688 0.000000 3 C 2.439055 1.342287 0.000000 4 C 2.881993 2.487635 1.501912 0.000000 5 C 2.487636 2.881993 2.542343 1.540431 0.000000 6 C 1.342287 2.439054 2.839622 2.542343 1.501913 7 H 1.087192 2.184667 3.383732 3.955413 3.492731 8 H 2.184666 1.087192 2.132529 3.492730 3.955412 9 H 3.446171 2.132269 1.086878 2.202559 3.494191 10 H 3.860048 3.330300 2.153534 1.107254 2.175615 11 H 3.046861 3.376146 3.031513 2.181058 1.112020 12 H 2.132269 3.446171 3.924329 3.494191 2.202560 13 H 3.330301 3.860048 3.449545 2.175615 1.107254 14 H 3.376146 3.046860 2.126716 1.112020 2.181059 6 7 8 9 10 6 C 0.000000 7 H 2.132529 0.000000 8 H 3.383730 2.458516 0.000000 9 H 3.924329 4.302518 2.507286 0.000000 10 H 3.449545 4.944115 4.240402 2.435978 0.000000 11 H 2.126717 3.999394 4.363209 3.864647 2.369185 12 H 1.086878 2.507286 4.302517 5.009532 4.340232 13 H 2.153536 4.240404 4.944114 4.340232 2.643598 14 H 3.031515 4.363211 3.999394 2.661619 1.771212 11 12 13 14 11 H 0.000000 12 H 2.661620 0.000000 13 H 1.771213 2.435980 0.000000 14 H 3.056965 3.864648 2.369186 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271233 -0.727902 0.080469 2 6 0 -1.271224 0.727917 -0.080468 3 6 0 -0.120929 1.418971 -0.048861 4 6 0 1.202143 0.747700 0.184843 5 6 0 1.202135 -0.747713 -0.184843 6 6 0 -0.120946 -1.418969 0.048860 7 1 0 -2.235589 -1.208204 0.226466 8 1 0 -2.235574 1.208229 -0.226469 9 1 0 -0.087512 2.499677 -0.159588 10 1 0 2.001690 1.266330 -0.378856 11 1 0 1.461581 -0.865663 -1.259722 12 1 0 -0.087540 -2.499677 0.159588 13 1 0 2.001677 -1.266353 0.378856 14 1 0 1.461590 0.865647 1.259722 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0836535 5.0086368 2.6464667 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.402282222161 -1.375536056790 0.152064501032 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 -2.402282222161 -1.375536056790 0.152064501032 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 -2.402282222161 -1.375536056790 0.152064501032 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.402282222161 -1.375536056790 0.152064501032 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.402265899574 1.375563152214 -0.152062353616 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 -2.402265899574 1.375563152214 -0.152062353616 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 -2.402265899574 1.375563152214 -0.152062353616 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.402265899574 1.375563152214 -0.152062353616 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.228522195647 2.681465889694 -0.092333779734 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.228522195647 2.681465889694 -0.092333779734 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.228522195647 2.681465889694 -0.092333779734 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.228522195647 2.681465889694 -0.092333779734 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.271720552734 1.412947649998 0.349302776426 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.271720552734 1.412947649998 0.349302776426 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.271720552734 1.412947649998 0.349302776426 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.271720552734 1.412947649998 0.349302776426 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.271705727342 -1.412973375520 -0.349302518736 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.271705727342 -1.412973375520 -0.349302518736 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.271705727342 -1.412973375520 -0.349302518736 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.271705727342 -1.412973375520 -0.349302518736 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.228554110185 -2.681463491773 0.092332147698 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -0.228554110185 -2.681463491773 0.092332147698 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -0.228554110185 -2.681463491773 0.092332147698 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.228554110185 -2.681463491773 0.092332147698 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.224650049284 -2.283175185975 0.427958847255 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.224650049284 -2.283175185975 0.427958847255 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.224622313528 2.283221402409 -0.427964258744 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.224622313528 2.283221402409 -0.427964258744 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.165373841788 4.723705818325 -0.301577485250 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.165373841788 4.723705818325 -0.301577485250 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 3.782646775333 2.393017836295 -0.715933954956 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 3.782646775333 2.393017836295 -0.715933954956 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.761988334008 -1.635865365573 -2.380529454726 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.761988334008 -1.635865365573 -2.380529454726 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.165427184394 -4.723704082871 0.301577742940 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.165427184394 -4.723704082871 0.301577742940 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.782621666538 -2.393059415054 0.715934212645 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.782621666538 -2.393059415054 0.715934212645 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.762005498062 1.635836385508 2.380529712416 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 2.762005498062 1.635836385508 2.380529712416 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3764116685 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=17066918. 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) = -233.417426946 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 39 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 9.85D-02 1.55D-01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 3.06D-02 8.14D-02. 39 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 1.99D-04 2.41D-03. 39 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 3.09D-07 7.35D-05. 39 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 2.57D-10 2.11D-06. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 2.07D-13 6.05D-08. 1 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 2.29D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 Solved reduced A of dimension 216 with 39 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18630 -10.18610 -10.18067 -10.18067 -10.17819 Alpha occ. eigenvalues -- -10.17787 -0.83033 -0.73574 -0.73536 -0.61220 Alpha occ. eigenvalues -- -0.58446 -0.50004 -0.47835 -0.44084 -0.41871 Alpha occ. eigenvalues -- -0.40869 -0.38390 -0.36357 -0.32906 -0.31185 Alpha occ. eigenvalues -- -0.30071 -0.20326 Alpha virt. eigenvalues -- -0.01722 0.08838 0.09756 0.13413 0.13702 Alpha virt. eigenvalues -- 0.14996 0.16854 0.17486 0.19443 0.21601 Alpha virt. eigenvalues -- 0.23700 0.26267 0.26641 0.34701 0.42517 Alpha virt. eigenvalues -- 0.48708 0.50158 0.52891 0.54723 0.58424 Alpha virt. eigenvalues -- 0.58817 0.60852 0.61080 0.63700 0.64830 Alpha virt. eigenvalues -- 0.65607 0.66086 0.71695 0.73291 0.76722 Alpha virt. eigenvalues -- 0.83293 0.85245 0.85691 0.86744 0.87674 Alpha virt. eigenvalues -- 0.90708 0.91019 0.93846 0.94481 0.96801 Alpha virt. eigenvalues -- 1.04707 1.06101 1.07630 1.16826 1.23552 Alpha virt. eigenvalues -- 1.34786 1.36556 1.41143 1.49505 1.51542 Alpha virt. eigenvalues -- 1.58331 1.62057 1.72416 1.75246 1.85146 Alpha virt. eigenvalues -- 1.87237 1.87542 1.93268 1.96211 2.00912 Alpha virt. eigenvalues -- 2.04287 2.06390 2.16616 2.19667 2.21804 Alpha virt. eigenvalues -- 2.23970 2.33842 2.36178 2.39491 2.51281 Alpha virt. eigenvalues -- 2.54002 2.56757 2.61862 2.67869 2.69148 Alpha virt. eigenvalues -- 2.74927 2.96028 3.20040 4.09494 4.16567 Alpha virt. eigenvalues -- 4.17133 4.36374 4.39079 4.62025 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18630 -10.18610 -10.18067 -10.18067 -10.17819 1 1 C 1S 0.00049 -0.00100 0.11831 -0.10311 0.69206 2 2S -0.00012 -0.00018 0.00538 -0.00475 0.03440 3 2PX -0.00011 0.00000 -0.00025 0.00023 0.00010 4 2PY -0.00001 -0.00004 0.00004 -0.00019 -0.00007 5 2PZ 0.00000 -0.00005 0.00002 0.00000 0.00000 6 3S 0.00038 0.00280 0.00231 -0.00348 -0.00820 7 3PX 0.00013 0.00131 0.00161 -0.00236 -0.00130 8 3PY -0.00035 0.00147 -0.00025 0.00019 0.00070 9 3PZ 0.00001 -0.00014 -0.00018 0.00017 0.00010 10 4XX 0.00000 -0.00005 -0.00129 0.00115 -0.00650 11 4YY 0.00002 -0.00002 -0.00133 0.00115 -0.00680 12 4ZZ -0.00010 -0.00005 -0.00129 0.00110 -0.00677 13 4XY -0.00004 0.00001 0.00007 0.00000 -0.00007 14 4XZ -0.00001 0.00002 0.00000 0.00001 -0.00004 15 4YZ -0.00001 0.00001 0.00000 -0.00001 0.00002 16 2 C 1S 0.00049 0.00100 0.11641 0.10525 0.69196 17 2S -0.00012 0.00018 0.00530 0.00485 0.03439 18 2PX -0.00011 0.00000 -0.00024 -0.00024 0.00010 19 2PY 0.00001 -0.00004 -0.00004 -0.00019 0.00007 20 2PZ 0.00000 -0.00005 -0.00002 0.00000 0.00000 21 3S 0.00038 -0.00280 0.00225 0.00352 -0.00820 22 3PX 0.00013 -0.00131 0.00156 0.00239 -0.00130 23 3PY 0.00035 0.00147 0.00024 0.00019 -0.00070 24 3PZ -0.00001 -0.00014 0.00018 0.00017 -0.00010 25 4XX 0.00000 0.00005 -0.00127 -0.00117 -0.00650 26 4YY 0.00002 0.00002 -0.00131 -0.00118 -0.00680 27 4ZZ -0.00010 0.00005 -0.00127 -0.00112 -0.00676 28 4XY 0.00004 0.00001 -0.00007 -0.00001 0.00007 29 4XZ 0.00001 0.00002 0.00000 0.00001 0.00004 30 4YZ -0.00001 -0.00001 0.00000 0.00001 0.00002 31 3 C 1S 0.01570 0.01665 0.68554 0.70027 -0.11772 32 2S 0.00050 0.00064 0.03408 0.03492 -0.00633 33 2PX -0.00015 -0.00007 0.00010 0.00013 0.00021 34 2PY 0.00014 0.00001 -0.00009 -0.00012 0.00021 35 2PZ 0.00000 -0.00003 0.00002 0.00004 -0.00002 36 3S 0.00313 0.00515 -0.01011 -0.01146 0.00525 37 3PX 0.00192 0.00167 -0.00010 -0.00006 -0.00117 38 3PY -0.00123 -0.00216 0.00157 0.00206 -0.00155 39 3PZ 0.00025 0.00037 -0.00029 -0.00021 0.00010 40 4XX -0.00044 -0.00041 -0.00632 -0.00651 0.00090 41 4YY -0.00023 -0.00027 -0.00642 -0.00655 0.00098 42 4ZZ -0.00033 -0.00025 -0.00662 -0.00670 0.00100 43 4XY 0.00008 0.00011 0.00012 0.00010 -0.00002 44 4XZ -0.00002 -0.00005 0.00001 0.00003 -0.00001 45 4YZ 0.00004 -0.00004 -0.00001 -0.00002 0.00000 46 4 C 1S 0.70177 0.70226 -0.01561 -0.01691 0.00214 47 2S 0.03525 0.03579 -0.00099 -0.00094 0.00006 48 2PX -0.00006 -0.00004 0.00020 0.00012 0.00004 49 2PY 0.00004 -0.00005 0.00004 -0.00012 -0.00001 50 2PZ 0.00003 -0.00003 -0.00001 0.00012 -0.00002 51 3S -0.01079 -0.01911 0.00261 0.00368 -0.00062 52 3PX 0.00093 0.00150 -0.00151 -0.00157 0.00027 53 3PY -0.00118 0.00224 0.00009 0.00016 0.00001 54 3PZ -0.00016 0.00088 0.00016 -0.00072 0.00013 55 4XX -0.00642 -0.00621 -0.00009 -0.00008 0.00004 56 4YY -0.00663 -0.00604 -0.00003 -0.00002 0.00002 57 4ZZ -0.00634 -0.00613 0.00006 0.00012 -0.00004 58 4XY 0.00003 -0.00001 0.00014 0.00012 -0.00004 59 4XZ -0.00002 -0.00006 -0.00004 -0.00002 0.00002 60 4YZ -0.00009 0.00002 0.00005 0.00002 -0.00002 61 5 C 1S 0.70208 -0.70195 -0.01591 0.01662 0.00214 62 2S 0.03526 -0.03578 -0.00101 0.00092 0.00006 63 2PX -0.00006 0.00004 0.00020 -0.00012 0.00004 64 2PY -0.00004 -0.00005 -0.00003 -0.00012 0.00001 65 2PZ -0.00003 -0.00003 0.00000 0.00012 0.00002 66 3S -0.01080 0.01910 0.00267 -0.00363 -0.00062 67 3PX 0.00093 -0.00150 -0.00154 0.00155 0.00027 68 3PY 0.00118 0.00224 -0.00009 0.00016 -0.00001 69 3PZ 0.00016 0.00088 -0.00014 -0.00072 -0.00013 70 4XX -0.00643 0.00621 -0.00009 0.00007 0.00004 71 4YY -0.00663 0.00604 -0.00003 0.00002 0.00002 72 4ZZ -0.00634 0.00613 0.00006 -0.00012 -0.00004 73 4XY -0.00003 -0.00001 -0.00015 0.00012 0.00004 74 4XZ 0.00002 -0.00006 0.00004 -0.00002 -0.00002 75 4YZ -0.00009 -0.00002 0.00005 -0.00002 -0.00002 76 6 C 1S 0.01570 -0.01664 0.69818 -0.68767 -0.11773 77 2S 0.00050 -0.00064 0.03471 -0.03429 -0.00633 78 2PX -0.00015 0.00007 0.00010 -0.00013 0.00021 79 2PY -0.00014 0.00001 0.00009 -0.00012 -0.00021 80 2PZ 0.00000 -0.00003 -0.00002 0.00004 0.00002 81 3S 0.00313 -0.00515 -0.01031 0.01128 0.00525 82 3PX 0.00192 -0.00167 -0.00010 0.00006 -0.00117 83 3PY 0.00123 -0.00216 -0.00161 0.00203 0.00155 84 3PZ -0.00025 0.00037 0.00029 -0.00021 -0.00010 85 4XX -0.00044 0.00041 -0.00644 0.00639 0.00090 86 4YY -0.00023 0.00027 -0.00654 0.00643 0.00098 87 4ZZ -0.00033 0.00025 -0.00674 0.00658 0.00100 88 4XY -0.00008 0.00011 -0.00012 0.00010 0.00002 89 4XZ 0.00002 -0.00005 -0.00001 0.00003 0.00001 90 4YZ 0.00004 0.00004 -0.00001 0.00001 0.00000 91 7 H 1S -0.00003 0.00007 -0.00006 0.00001 -0.00032 92 2S 0.00011 0.00040 0.00053 -0.00051 0.00115 93 8 H 1S -0.00003 -0.00007 -0.00006 -0.00001 -0.00032 94 2S 0.00011 -0.00040 0.00052 0.00052 0.00115 95 9 H 1S -0.00008 -0.00004 -0.00029 -0.00029 0.00003 96 2S 0.00035 0.00029 0.00105 0.00099 0.00009 97 10 H 1S -0.00006 0.00018 -0.00001 -0.00010 0.00002 98 2S 0.00177 0.00206 0.00039 -0.00010 0.00007 99 11 H 1S -0.00007 -0.00025 -0.00020 0.00011 0.00001 100 2S 0.00205 -0.00191 0.00017 -0.00051 -0.00008 101 12 H 1S -0.00008 0.00004 -0.00029 0.00029 0.00003 102 2S 0.00035 -0.00029 0.00107 -0.00097 0.00009 103 13 H 1S -0.00006 -0.00018 -0.00001 0.00010 0.00002 104 2S 0.00177 -0.00206 0.00039 0.00011 0.00007 105 14 H 1S -0.00007 0.00025 -0.00020 -0.00011 0.00001 106 2S 0.00205 0.00191 0.00016 0.00052 -0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -10.17787 -0.83033 -0.73574 -0.73536 -0.61220 1 1 C 1S -0.69432 -0.09458 0.10667 0.07111 -0.08166 2 2S -0.03508 0.18047 -0.20842 -0.14122 0.16624 3 2PX -0.00019 0.05321 0.00145 -0.06320 0.01276 4 2PY -0.00030 0.02130 -0.04046 0.08255 -0.10009 5 2PZ 0.00003 -0.00607 0.00474 -0.00073 0.01326 6 3S 0.01776 0.11776 -0.15105 -0.09256 0.12213 7 3PX 0.00407 0.00427 0.01017 0.01018 -0.02883 8 3PY 0.00310 0.00420 -0.00770 0.01914 -0.02989 9 3PZ -0.00057 -0.00032 0.00006 -0.00161 0.00663 10 4XX 0.00622 0.00285 0.00107 -0.00650 0.00382 11 4YY 0.00607 0.00287 -0.00517 0.00716 -0.00766 12 4ZZ 0.00650 -0.01027 0.01055 0.00639 -0.00662 13 4XY 0.00016 -0.00053 -0.00090 0.00511 0.00013 14 4XZ 0.00000 -0.00116 0.00116 0.00108 -0.00079 15 4YZ 0.00006 -0.00143 0.00213 -0.00023 0.00007 16 2 C 1S 0.69442 -0.09458 0.10664 -0.07115 0.08166 17 2S 0.03508 0.18047 -0.20836 0.14130 -0.16624 18 2PX 0.00019 0.05321 0.00147 0.06320 -0.01276 19 2PY -0.00030 -0.02130 0.04049 0.08254 -0.10009 20 2PZ 0.00003 0.00607 -0.00474 -0.00072 0.01326 21 3S -0.01776 0.11776 -0.15101 0.09261 -0.12214 22 3PX -0.00407 0.00427 0.01016 -0.01018 0.02883 23 3PY 0.00310 -0.00420 0.00771 0.01914 -0.02989 24 3PZ -0.00057 0.00032 -0.00006 -0.00161 0.00663 25 4XX -0.00622 0.00285 0.00108 0.00650 -0.00382 26 4YY -0.00607 0.00287 -0.00517 -0.00716 0.00766 27 4ZZ -0.00650 -0.01027 0.01054 -0.00639 0.00662 28 4XY 0.00016 0.00053 0.00090 0.00511 0.00013 29 4XZ 0.00000 0.00116 -0.00116 0.00108 -0.00079 30 4YZ -0.00006 -0.00143 0.00213 0.00023 -0.00007 31 3 C 1S -0.10456 -0.09344 0.01371 -0.12703 0.01629 32 2S -0.00568 0.17794 -0.02666 0.24752 -0.03183 33 2PX 0.00014 -0.00902 0.11128 -0.01554 0.17692 34 2PY 0.00015 -0.05393 0.01227 -0.01929 0.00992 35 2PZ 0.00001 0.00480 0.00837 0.00447 0.02486 36 3S 0.00857 0.11452 -0.02387 0.19634 -0.04511 37 3PX -0.00106 0.00190 0.01987 0.00159 0.04358 38 3PY -0.00328 -0.00373 0.00461 0.00223 0.00772 39 3PZ 0.00016 0.00039 0.00141 0.00040 0.00630 40 4XX 0.00067 0.00322 0.00218 0.00281 0.00229 41 4YY 0.00078 0.00207 -0.00011 0.00072 -0.00003 42 4ZZ 0.00089 -0.00995 0.00166 -0.01209 0.00186 43 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0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00405 -0.00240 -0.00021 -0.00001 0.00014 92 2S -0.01553 -0.01236 -0.00061 -0.00008 0.00096 93 8 H 1S 0.00012 0.00018 0.00009 -0.00001 0.00000 94 2S 0.00185 0.00197 0.00143 -0.00009 0.00001 95 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 96 2S 0.00016 0.00000 0.00004 0.00000 0.00000 97 10 H 1S 0.00005 0.00016 0.00000 0.00001 0.00000 98 2S 0.00079 0.00160 0.00042 0.00004 0.00001 99 11 H 1S -0.00114 -0.00246 0.00040 -0.00296 0.00001 100 2S -0.00440 -0.00548 0.00049 -0.01458 -0.00015 101 12 H 1S 0.03841 0.00013 0.04530 0.00039 -0.00130 102 2S 0.02285 -0.00001 0.04193 0.00034 -0.00357 103 13 H 1S -0.00246 -0.00199 0.00006 -0.00024 0.00012 104 2S -0.00801 -0.00735 0.00010 -0.00105 0.00074 105 14 H 1S -0.00011 -0.00001 -0.00022 0.00019 0.00000 106 2S -0.00103 0.00019 -0.00079 0.00260 -0.00001 86 87 88 89 90 86 4YY 0.00187 87 4ZZ -0.00003 0.00093 88 4XY 0.00000 0.00000 0.00094 89 4XZ 0.00000 0.00000 0.00000 0.00077 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 91 7 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 92 2S -0.00042 0.00012 -0.00007 0.00001 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00002 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00002 0.00000 0.00010 0.00001 100 2S 0.00000 0.00031 -0.00005 0.00041 0.00001 101 12 H 1S 0.00753 -0.00072 0.00002 0.00000 0.00015 102 2S 0.00670 -0.00077 0.00001 0.00000 0.00003 103 13 H 1S -0.00001 0.00000 0.00000 0.00002 0.00000 104 2S -0.00025 -0.00004 -0.00003 0.00009 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00002 -0.00001 -0.00002 0.00000 91 92 93 94 95 91 7 H 1S 0.21754 92 2S 0.11602 0.16616 93 8 H 1S -0.00001 -0.00082 0.21754 94 2S -0.00082 -0.00411 0.11602 0.16616 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00091 0.21682 96 2S 0.00000 -0.00016 -0.00102 -0.00563 0.11415 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00001 0.00000 -0.00014 -0.00076 99 11 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 101 12 H 1S -0.00001 -0.00091 0.00000 0.00000 0.00000 102 2S -0.00102 -0.00563 0.00000 -0.00016 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 106 2S 0.00000 0.00001 0.00000 -0.00017 0.00015 96 97 98 99 100 96 2S 0.15950 97 10 H 1S -0.00065 0.21419 98 2S -0.00272 0.11420 0.15839 99 11 H 1S 0.00000 -0.00003 -0.00122 0.21301 100 2S -0.00005 -0.00153 -0.00631 0.11494 0.16679 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00015 102 2S 0.00001 0.00000 -0.00015 0.00017 0.00192 103 13 H 1S 0.00000 0.00000 0.00012 -0.00043 -0.00758 104 2S -0.00015 0.00012 0.00105 -0.00719 -0.02267 105 14 H 1S 0.00017 -0.00043 -0.00719 0.00000 0.00046 106 2S 0.00192 -0.00758 -0.02267 0.00046 0.00548 101 102 103 104 105 101 12 H 1S 0.21682 102 2S 0.11415 0.15950 103 13 H 1S -0.00001 -0.00065 0.21419 104 2S -0.00076 -0.00272 0.11420 0.15839 105 14 H 1S 0.00000 0.00000 -0.00003 -0.00122 0.21301 106 2S 0.00000 -0.00005 -0.00153 -0.00631 0.11494 106 106 2S 0.16679 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70838 3 2PX 0.76079 4 2PY 0.73434 5 2PZ 0.57778 6 3S 0.50171 7 3PX 0.19968 8 3PY 0.19936 9 3PZ 0.43310 10 4XX 0.01116 11 4YY 0.00135 12 4ZZ -0.02373 13 4XY 0.01177 14 4XZ 0.00373 15 4YZ 0.00530 16 2 C 1S 1.99184 17 2S 0.70838 18 2PX 0.76079 19 2PY 0.73434 20 2PZ 0.57778 21 3S 0.50171 22 3PX 0.19968 23 3PY 0.19936 24 3PZ 0.43310 25 4XX 0.01116 26 4YY 0.00135 27 4ZZ -0.02373 28 4XY 0.01177 29 4XZ 0.00373 30 4YZ 0.00530 31 3 C 1S 1.99186 32 2S 0.70819 33 2PX 0.74656 34 2PY 0.73948 35 2PZ 0.56640 36 3S 0.52848 37 3PX 0.17778 38 3PY 0.23347 39 3PZ 0.41766 40 4XX 0.00061 41 4YY 0.01392 42 4ZZ -0.02388 43 4XY 0.00955 44 4XZ 0.00669 45 4YZ 0.00182 46 4 C 1S 1.99209 47 2S 0.67957 48 2PX 0.70643 49 2PY 0.69343 50 2PZ 0.70843 51 3S 0.59892 52 3PX 0.30011 53 3PY 0.25668 54 3PZ 0.33747 55 4XX 0.00061 56 4YY -0.00258 57 4ZZ 0.00641 58 4XY 0.00980 59 4XZ 0.00712 60 4YZ 0.00530 61 5 C 1S 1.99209 62 2S 0.67957 63 2PX 0.70643 64 2PY 0.69343 65 2PZ 0.70843 66 3S 0.59892 67 3PX 0.30011 68 3PY 0.25669 69 3PZ 0.33747 70 4XX 0.00061 71 4YY -0.00258 72 4ZZ 0.00641 73 4XY 0.00980 74 4XZ 0.00712 75 4YZ 0.00530 76 6 C 1S 1.99186 77 2S 0.70819 78 2PX 0.74656 79 2PY 0.73948 80 2PZ 0.56640 81 3S 0.52848 82 3PX 0.17778 83 3PY 0.23348 84 3PZ 0.41766 85 4XX 0.00061 86 4YY 0.01392 87 4ZZ -0.02388 88 4XY 0.00955 89 4XZ 0.00669 90 4YZ 0.00182 91 7 H 1S 0.53371 92 2S 0.34368 93 8 H 1S 0.53371 94 2S 0.34368 95 9 H 1S 0.53324 96 2S 0.34186 97 10 H 1S 0.52699 98 2S 0.33315 99 11 H 1S 0.52384 100 2S 0.32855 101 12 H 1S 0.53324 102 2S 0.34186 103 13 H 1S 0.52699 104 2S 0.33315 105 14 H 1S 0.52384 106 2S 0.32855 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825959 0.429195 -0.031666 -0.028916 -0.030651 0.670225 2 C 0.429195 4.825959 0.670225 -0.030651 -0.028916 -0.031666 3 C -0.031666 0.670225 4.922919 0.372517 -0.028680 -0.037687 4 C -0.028916 -0.030651 0.372517 5.040100 0.362579 -0.028680 5 C -0.030651 -0.028916 -0.028680 0.362579 5.040100 0.372517 6 C 0.670225 -0.031666 -0.037687 -0.028680 0.372517 4.922919 7 H 0.361992 -0.049160 0.006189 -0.000089 0.006348 -0.049846 8 H -0.049160 0.361992 -0.049846 0.006348 -0.000089 0.006189 9 H 0.005226 -0.035664 0.361647 -0.055425 0.004288 0.000228 10 H 0.000788 0.002302 -0.030320 0.365528 -0.032535 0.003503 11 H -0.006257 0.003191 0.001170 -0.035414 0.360149 -0.041584 12 H -0.035664 0.005226 0.000228 0.004288 -0.055425 0.361647 13 H 0.002302 0.000788 0.003503 -0.032535 0.365528 -0.030320 14 H 0.003191 -0.006257 -0.041584 0.360149 -0.035414 0.001170 7 8 9 10 11 12 1 C 0.361992 -0.049160 0.005226 0.000788 -0.006257 -0.035664 2 C -0.049160 0.361992 -0.035664 0.002302 0.003191 0.005226 3 C 0.006189 -0.049846 0.361647 -0.030320 0.001170 0.000228 4 C -0.000089 0.006348 -0.055425 0.365528 -0.035414 0.004288 5 C 0.006348 -0.000089 0.004288 -0.032535 0.360149 -0.055425 6 C -0.049846 0.006189 0.000228 0.003503 -0.041584 0.361647 7 H 0.615751 -0.005757 -0.000167 0.000009 -0.000180 -0.007565 8 H -0.005757 0.615752 -0.007565 -0.000145 0.000013 -0.000167 9 H -0.000167 -0.007565 0.604631 -0.004142 -0.000052 0.000012 10 H 0.000009 -0.000145 -0.004142 0.600984 -0.009099 -0.000150 11 H -0.000180 0.000013 -0.000052 -0.009099 0.609693 0.002234 12 H -0.007565 -0.000167 0.000012 -0.000150 0.002234 0.604632 13 H -0.000145 0.000009 -0.000150 0.001294 -0.037876 -0.004142 14 H 0.000013 -0.000180 0.002234 -0.037876 0.006401 -0.000052 13 14 1 C 0.002302 0.003191 2 C 0.000788 -0.006257 3 C 0.003503 -0.041584 4 C -0.032535 0.360149 5 C 0.365528 -0.035414 6 C -0.030320 0.001170 7 H -0.000145 0.000013 8 H 0.000009 -0.000180 9 H -0.000150 0.002234 10 H 0.001294 -0.037876 11 H -0.037876 0.006401 12 H -0.004142 -0.000052 13 H 0.600984 -0.009099 14 H -0.009099 0.609693 Mulliken charges: 1 1 C -0.116563 2 C -0.116564 3 C -0.118614 4 C -0.299799 5 C -0.299799 6 C -0.118614 7 H 0.122608 8 H 0.122608 9 H 0.124899 10 H 0.139860 11 H 0.147611 12 H 0.124899 13 H 0.139860 14 H 0.147611 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006044 2 C 0.006044 3 C 0.006285 4 C -0.012329 5 C -0.012329 6 C 0.006285 APT charges: 1 1 C -0.520011 2 C -0.520011 3 C -0.523247 4 C -0.867712 5 C -0.867712 6 C -0.523248 7 H 0.521250 8 H 0.521249 9 H 0.515306 10 H 0.475344 11 H 0.399071 12 H 0.515306 13 H 0.475344 14 H 0.399071 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001239 2 C 0.001238 3 C -0.007941 4 C 0.006702 5 C 0.006703 6 C -0.007942 Electronic spatial extent (au): = 510.8828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4273 Y= 0.0000 Z= 0.0000 Tot= 0.4273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1726 YY= -34.7564 ZZ= -38.5363 XY= 0.0000 XZ= 0.0000 YZ= -0.4007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6492 YY= 1.0654 ZZ= -2.7145 XY= 0.0000 XZ= 0.0000 YZ= -0.4007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6519 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.6977 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.9710 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.4094 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9530 YYYY= -298.6051 ZZZZ= -58.1611 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= -3.7699 ZZZX= 0.0000 ZZZY= 1.5750 XXYY= -104.0274 XXZZ= -65.0937 YYZZ= -66.6034 XXYZ= -2.9577 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.183764116685D+02 E-N=-9.765375257459D+02 KE= 2.310713021627D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186305 15.882191 2 O -10.186105 15.887966 3 O -10.180671 15.878407 4 O -10.180668 15.878968 5 O -10.178190 15.878751 6 O -10.177869 15.886294 7 O -0.830333 1.424472 8 O -0.735739 1.479463 9 O -0.735355 1.570430 10 O -0.612205 1.435689 11 O -0.584464 1.400018 12 O -0.500039 0.935349 13 O -0.478346 1.209494 14 O -0.440842 1.001069 15 O -0.418713 1.378046 16 O -0.408688 1.207521 17 O -0.383905 1.203028 18 O -0.363571 1.065380 19 O -0.329059 1.375248 20 O -0.311845 1.340962 21 O -0.300707 1.026267 22 O -0.203257 1.190640 23 V -0.017217 1.267679 24 V 0.088378 1.113971 25 V 0.097556 1.113340 26 V 0.134128 0.915286 27 V 0.137019 1.050538 28 V 0.149964 1.000526 29 V 0.168542 1.266175 30 V 0.174863 1.226174 31 V 0.194426 1.177213 32 V 0.216006 1.086223 33 V 0.237000 1.438404 34 V 0.262666 1.660603 35 V 0.266411 1.448196 36 V 0.347012 1.431886 37 V 0.425174 1.886330 38 V 0.487080 1.512805 39 V 0.501578 1.712969 40 V 0.528909 1.953587 41 V 0.547234 1.768884 42 V 0.584237 2.162119 43 V 0.588168 1.974690 44 V 0.608521 2.152033 45 V 0.610805 2.059670 46 V 0.637003 2.108409 47 V 0.648301 2.478050 48 V 0.656073 2.009179 49 V 0.660858 2.312803 50 V 0.716949 2.239379 51 V 0.732905 2.198469 52 V 0.767217 2.557846 53 V 0.832926 2.604749 54 V 0.852449 2.739017 55 V 0.856909 2.494017 56 V 0.867439 2.719611 57 V 0.876740 2.633490 58 V 0.907077 2.702892 59 V 0.910189 2.464917 60 V 0.938465 2.609142 61 V 0.944811 2.675904 62 V 0.968007 2.497431 63 V 1.047073 2.081232 64 V 1.061014 2.261472 65 V 1.076301 2.200157 66 V 1.168263 2.278616 67 V 1.235524 2.286585 68 V 1.347858 2.475612 69 V 1.365562 2.406412 70 V 1.411427 2.460095 71 V 1.495048 2.629055 72 V 1.515422 2.709094 73 V 1.583309 2.714588 74 V 1.620574 2.786768 75 V 1.724165 3.066713 76 V 1.752457 2.802630 77 V 1.851456 3.071572 78 V 1.872370 3.152820 79 V 1.875425 3.142614 80 V 1.932677 3.326753 81 V 1.962114 3.504882 82 V 2.009120 3.468353 83 V 2.042869 3.295496 84 V 2.063902 3.407026 85 V 2.166158 3.491694 86 V 2.196666 3.570120 87 V 2.218044 3.541147 88 V 2.239696 3.489223 89 V 2.338416 3.661854 90 V 2.361776 3.714885 91 V 2.394913 3.749380 92 V 2.512812 3.905809 93 V 2.540025 4.147413 94 V 2.567565 3.887374 95 V 2.618622 4.105401 96 V 2.678691 4.283819 97 V 2.691481 4.611844 98 V 2.749271 4.433945 99 V 2.960280 4.843811 100 V 3.200397 4.949880 101 V 4.094939 10.158869 102 V 4.165675 10.207341 103 V 4.171329 10.224852 104 V 4.363736 10.191449 105 V 4.390788 10.252883 106 V 4.620246 10.358285 Total kinetic energy from orbitals= 2.310713021627D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 106.379 0.000 104.585 0.000 -1.648 50.838 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 -0.001091428 -0.000053654 0.001534926 2 6 -0.001091664 0.000053622 -0.001535310 3 6 0.001440448 -0.004587665 -0.003875140 4 6 -0.008331645 -0.000157518 0.004642090 5 6 -0.008330981 0.000157445 -0.004642014 6 6 0.001439465 0.004587837 0.003875422 7 1 -0.001296314 0.003299711 -0.000436092 8 1 -0.001296101 -0.003299899 0.000436267 9 1 0.004407185 -0.001341959 0.000326924 10 1 0.004434073 0.002297426 0.004553142 11 1 0.000437749 -0.000084829 0.005028146 12 1 0.004407276 0.001341918 -0.000327060 13 1 0.004434194 -0.002297361 -0.004553128 14 1 0.000437744 0.000084927 -0.005028174 ------------------------------------------------------------------- Cartesian Forces: Max 0.008331645 RMS 0.003365909 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006595954 RMS 0.002397781 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00702 0.01191 0.01731 0.01788 Eigenvalues --- 0.02548 0.02627 0.03936 0.04030 0.04465 Eigenvalues --- 0.04980 0.07854 0.08256 0.09805 0.10527 Eigenvalues --- 0.11065 0.11516 0.12466 0.12605 0.18210 Eigenvalues --- 0.18298 0.20640 0.26513 0.28175 0.29029 Eigenvalues --- 0.30432 0.30711 0.31689 0.32253 0.33823 Eigenvalues --- 0.35901 0.35943 0.36034 0.36059 0.56708 Eigenvalues --- 0.57775 RFO step: Lambda=-2.47026266D-03 EMin= 1.09975496D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04301440 RMS(Int)= 0.00113781 Iteration 2 RMS(Cart)= 0.00126431 RMS(Int)= 0.00041805 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00041805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76786 0.00397 0.00000 0.00429 0.00454 2.77239 R2 2.53655 -0.00178 0.00000 0.00045 0.00061 2.53717 R3 2.05450 0.00025 0.00000 0.00100 0.00100 2.05549 R4 2.53655 -0.00178 0.00000 0.00044 0.00061 2.53717 R5 2.05449 0.00025 0.00000 0.00100 0.00100 2.05549 R6 2.83820 0.00589 0.00000 0.01795 0.01788 2.85608 R7 2.05390 0.00117 0.00000 0.00209 0.00209 2.05599 R8 2.91099 0.00338 0.00000 0.00383 0.00343 2.91442 R9 2.09241 -0.00660 0.00000 -0.02060 -0.02060 2.07181 R10 2.10141 -0.00497 0.00000 -0.01662 -0.01662 2.08479 R11 2.83820 0.00589 0.00000 0.01794 0.01788 2.85608 R12 2.10141 -0.00497 0.00000 -0.01662 -0.01662 2.08479 R13 2.09241 -0.00660 0.00000 -0.02060 -0.02060 2.07181 R14 2.05390 0.00117 0.00000 0.00209 0.00209 2.05599 A1 2.10497 0.00167 0.00000 0.00415 0.00381 2.10879 A2 2.04190 0.00276 0.00000 0.02583 0.02590 2.06780 A3 2.13631 -0.00443 0.00000 -0.02993 -0.02986 2.10645 A4 2.10497 0.00167 0.00000 0.00415 0.00381 2.10879 A5 2.04190 0.00276 0.00000 0.02583 0.02590 2.06780 A6 2.13631 -0.00443 0.00000 -0.02993 -0.02986 2.10645 A7 2.12761 -0.00197 0.00000 -0.01731 -0.01803 2.10958 A8 2.13632 -0.00352 0.00000 -0.02862 -0.02845 2.10787 A9 2.01881 0.00547 0.00000 0.04500 0.04507 2.06388 A10 1.97854 0.00001 0.00000 -0.01238 -0.01382 1.96472 A11 1.92576 -0.00070 0.00000 0.00157 0.00182 1.92757 A12 1.88445 0.00056 0.00000 0.00890 0.00954 1.89399 A13 1.90978 0.00066 0.00000 0.00301 0.00366 1.91345 A14 1.91234 0.00013 0.00000 0.00253 0.00270 1.91504 A15 1.84828 -0.00073 0.00000 -0.00293 -0.00313 1.84515 A16 1.97853 0.00002 0.00000 -0.01238 -0.01382 1.96472 A17 1.91234 0.00013 0.00000 0.00254 0.00270 1.91504 A18 1.90978 0.00066 0.00000 0.00301 0.00366 1.91345 A19 1.88445 0.00056 0.00000 0.00890 0.00954 1.89399 A20 1.92576 -0.00070 0.00000 0.00156 0.00182 1.92757 A21 1.84828 -0.00073 0.00000 -0.00293 -0.00313 1.84515 A22 2.12761 -0.00197 0.00000 -0.01731 -0.01803 2.10958 A23 2.13632 -0.00352 0.00000 -0.02862 -0.02845 2.10787 A24 2.01881 0.00547 0.00000 0.04500 0.04507 2.06388 D1 -0.18611 -0.00065 0.00000 -0.03247 -0.03262 -0.21873 D2 2.95307 0.00002 0.00000 -0.01163 -0.01159 2.94148 D3 2.95308 0.00002 0.00000 -0.01164 -0.01160 2.94148 D4 -0.19092 0.00069 0.00000 0.00920 0.00943 -0.18149 D5 -0.02738 0.00014 0.00000 -0.00415 -0.00399 -0.03137 D6 -3.13555 0.00079 0.00000 0.02993 0.02905 -3.10650 D7 3.11675 -0.00058 0.00000 -0.02622 -0.02556 3.09119 D8 0.00858 0.00008 0.00000 0.00787 0.00748 0.01606 D9 -0.02738 0.00014 0.00000 -0.00415 -0.00399 -0.03137 D10 -3.13555 0.00079 0.00000 0.02993 0.02904 -3.10650 D11 3.11676 -0.00058 0.00000 -0.02622 -0.02557 3.09119 D12 0.00859 0.00008 0.00000 0.00786 0.00747 0.01606 D13 0.40919 0.00057 0.00000 0.06963 0.06941 0.47860 D14 2.55806 0.00092 0.00000 0.06578 0.06561 2.62367 D15 -1.71276 -0.00001 0.00000 0.06814 0.06826 -1.64450 D16 -2.76372 -0.00019 0.00000 0.03647 0.03589 -2.72782 D17 -0.61484 0.00015 0.00000 0.03262 0.03210 -0.58275 D18 1.39752 -0.00077 0.00000 0.03497 0.03475 1.43227 D19 -0.57047 -0.00121 0.00000 -0.09968 -0.09991 -0.67038 D20 1.53578 -0.00039 0.00000 -0.09479 -0.09507 1.44070 D21 -2.72812 -0.00081 0.00000 -0.09518 -0.09524 -2.82335 D22 -2.72811 -0.00081 0.00000 -0.09519 -0.09524 -2.82335 D23 -0.62187 0.00002 0.00000 -0.09029 -0.09040 -0.71226 D24 1.39743 -0.00040 0.00000 -0.09069 -0.09056 1.30687 D25 1.53578 -0.00039 0.00000 -0.09479 -0.09507 1.44070 D26 -2.64116 0.00044 0.00000 -0.08989 -0.09023 -2.73139 D27 -0.62187 0.00002 0.00000 -0.09029 -0.09040 -0.71226 D28 0.40919 0.00057 0.00000 0.06964 0.06941 0.47860 D29 -2.76371 -0.00019 0.00000 0.03646 0.03589 -2.72782 D30 -1.71276 -0.00001 0.00000 0.06814 0.06826 -1.64450 D31 1.39753 -0.00077 0.00000 0.03497 0.03475 1.43227 D32 2.55806 0.00092 0.00000 0.06579 0.06561 2.62367 D33 -0.61484 0.00015 0.00000 0.03261 0.03209 -0.58275 Item Value Threshold Converged? Maximum Force 0.006596 0.000450 NO RMS Force 0.002398 0.000300 NO Maximum Displacement 0.155124 0.001800 NO RMS Displacement 0.043320 0.001200 NO Predicted change in Energy=-1.396004D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693917 -0.326870 0.023652 2 6 0 -0.693918 -1.779103 -0.184591 3 6 0 -1.839984 -2.477966 -0.157678 4 6 0 -3.157933 -1.795469 0.127736 5 6 0 -3.157933 -0.310503 -0.288674 6 6 0 -1.839983 0.371993 -0.003260 7 1 0 0.258274 0.174193 0.183035 8 1 0 0.258273 -2.280168 -0.343974 9 1 0 -1.835710 -3.559061 -0.279847 10 1 0 -3.977833 -2.319638 -0.377237 11 1 0 -3.369439 -0.226532 -1.368172 12 1 0 -1.835708 1.453088 0.118908 13 1 0 -3.977832 0.213667 0.216299 14 1 0 -3.369439 -1.879440 1.207234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467087 0.000000 3 C 2.444088 1.342610 0.000000 4 C 2.870364 2.483785 1.511375 0.000000 5 C 2.483785 2.870364 2.540087 1.542245 0.000000 6 C 1.342610 2.444088 2.854140 2.540087 1.511375 7 H 1.087721 2.203903 3.398930 3.943742 3.482515 8 H 2.203902 1.087721 2.115778 3.482515 3.943742 9 H 3.441345 2.116840 1.087984 2.241574 3.507346 10 H 3.862116 3.333675 2.154918 1.096352 2.171797 11 H 3.017558 3.312062 2.978840 2.178082 1.103224 12 H 2.116840 3.441345 3.940775 3.507346 2.241574 13 H 3.333675 3.862116 3.457621 2.171797 1.096352 14 H 3.312062 3.017558 2.135521 1.103224 2.178082 6 7 8 9 10 6 C 0.000000 7 H 2.115778 0.000000 8 H 3.398930 2.510304 0.000000 9 H 3.940775 4.305370 2.454475 0.000000 10 H 3.457621 4.947495 4.236421 2.476761 0.000000 11 H 2.135521 3.965744 4.292633 3.826555 2.394409 12 H 1.087984 2.454475 4.305370 5.027985 4.366729 13 H 2.154918 4.236421 4.947495 4.366729 2.601907 14 H 2.978840 4.292633 3.965744 2.717510 1.753416 11 12 13 14 11 H 0.000000 12 H 2.717510 0.000000 13 H 1.753416 2.476761 0.000000 14 H 3.060200 3.826556 2.394409 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.264070 -0.727323 0.095326 2 6 0 -1.264069 0.727324 -0.095326 3 6 0 -0.118002 1.425810 -0.059958 4 6 0 1.199946 0.739908 0.217175 5 6 0 1.199945 -0.739909 -0.217175 6 6 0 -0.118004 -1.425810 0.059958 7 1 0 -2.216261 -1.230278 0.248634 8 1 0 -2.216260 1.230281 -0.248634 9 1 0 -0.122277 2.508304 -0.169034 10 1 0 2.019847 1.270150 -0.281417 11 1 0 1.411452 -0.810811 -1.297611 12 1 0 -0.122279 -2.508303 0.169034 13 1 0 2.019845 -1.270153 0.281417 14 1 0 1.411452 0.810809 1.297611 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0483841 5.0275005 2.6558930 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3356639161 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.35D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Cyclohexadiene Optimised B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002899 0.000000 -0.000003 Ang= -0.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=17066918. 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) = -233.418806106 A.U. after 10 cycles NFock= 10 Conv=0.58D-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 0.000073740 -0.000028625 -0.000032776 2 6 0.000073732 0.000028630 0.000032740 3 6 -0.000070013 -0.000274975 -0.000320223 4 6 -0.000208784 0.000149719 -0.000033880 5 6 -0.000208759 -0.000149718 0.000033872 6 6 -0.000070051 0.000274971 0.000320255 7 1 -0.000018617 0.000056849 -0.000019808 8 1 -0.000018616 -0.000056858 0.000019827 9 1 0.000150701 -0.000024273 -0.000077909 10 1 -0.000334481 -0.000115781 0.000238551 11 1 0.000407460 -0.000087256 -0.000146784 12 1 0.000150705 0.000024274 0.000077894 13 1 -0.000334480 0.000115782 -0.000238550 14 1 0.000407462 0.000087260 0.000146790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407462 RMS 0.000178387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281646 RMS 0.000115113 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.38D-03 DEPred=-1.40D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 5.0454D-01 1.0828D+00 Trust test= 9.88D-01 RLast= 3.61D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00115 0.00702 0.01189 0.01731 0.01786 Eigenvalues --- 0.02548 0.02625 0.03936 0.04042 0.04465 Eigenvalues --- 0.04999 0.07853 0.08256 0.09808 0.10524 Eigenvalues --- 0.10947 0.11510 0.12463 0.12544 0.18199 Eigenvalues --- 0.18209 0.20619 0.26409 0.28171 0.28819 Eigenvalues --- 0.30431 0.30665 0.31687 0.32472 0.33689 Eigenvalues --- 0.35901 0.35926 0.36020 0.36058 0.56700 Eigenvalues --- 0.57792 RFO step: Lambda=-2.72342363D-04 EMin= 1.15173871D-03 Quartic linear search produced a step of 0.11927. Iteration 1 RMS(Cart)= 0.05496233 RMS(Int)= 0.00162304 Iteration 2 RMS(Cart)= 0.00187799 RMS(Int)= 0.00045969 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00045968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77239 0.00009 0.00054 -0.00001 0.00091 2.77330 R2 2.53717 0.00007 0.00007 0.00202 0.00231 2.53948 R3 2.05549 0.00001 0.00012 -0.00002 0.00010 2.05559 R4 2.53717 0.00007 0.00007 0.00202 0.00231 2.53948 R5 2.05549 0.00001 0.00012 -0.00002 0.00010 2.05559 R6 2.85608 0.00028 0.00213 -0.00119 0.00080 2.85688 R7 2.05599 0.00003 0.00025 -0.00065 -0.00040 2.05559 R8 2.91442 0.00015 0.00041 -0.00966 -0.00969 2.90473 R9 2.07181 0.00020 -0.00246 0.00287 0.00041 2.07222 R10 2.08479 0.00006 -0.00198 0.00402 0.00204 2.08683 R11 2.85608 0.00028 0.00213 -0.00119 0.00080 2.85688 R12 2.08479 0.00006 -0.00198 0.00402 0.00204 2.08683 R13 2.07181 0.00020 -0.00246 0.00287 0.00041 2.07222 R14 2.05599 0.00003 0.00025 -0.00065 -0.00040 2.05559 A1 2.10879 0.00006 0.00045 -0.00372 -0.00374 2.10504 A2 2.06780 0.00003 0.00309 -0.00222 0.00110 2.06889 A3 2.10645 -0.00009 -0.00356 0.00594 0.00260 2.10906 A4 2.10879 0.00006 0.00045 -0.00372 -0.00374 2.10504 A5 2.06780 0.00003 0.00309 -0.00222 0.00110 2.06889 A6 2.10645 -0.00009 -0.00356 0.00594 0.00260 2.10906 A7 2.10958 -0.00008 -0.00215 -0.01027 -0.01341 2.09617 A8 2.10787 -0.00013 -0.00339 0.00616 0.00324 2.11111 A9 2.06388 0.00021 0.00538 0.00392 0.00974 2.07362 A10 1.96472 -0.00002 -0.00165 -0.01569 -0.01922 1.94550 A11 1.92757 0.00000 0.00022 0.01018 0.01096 1.93854 A12 1.89399 -0.00005 0.00114 -0.00024 0.00136 1.89535 A13 1.91345 0.00005 0.00044 0.00452 0.00574 1.91919 A14 1.91504 0.00000 0.00032 -0.00385 -0.00329 1.91174 A15 1.84515 0.00001 -0.00037 0.00634 0.00570 1.85084 A16 1.96472 -0.00002 -0.00165 -0.01569 -0.01922 1.94550 A17 1.91504 0.00000 0.00032 -0.00385 -0.00329 1.91174 A18 1.91345 0.00005 0.00044 0.00452 0.00574 1.91919 A19 1.89399 -0.00005 0.00114 -0.00024 0.00136 1.89535 A20 1.92757 0.00000 0.00022 0.01018 0.01096 1.93854 A21 1.84515 0.00001 -0.00037 0.00634 0.00570 1.85084 A22 2.10958 -0.00008 -0.00215 -0.01027 -0.01341 2.09617 A23 2.10787 -0.00013 -0.00339 0.00616 0.00324 2.11111 A24 2.06388 0.00021 0.00538 0.00392 0.00974 2.07362 D1 -0.21873 -0.00005 -0.00389 -0.03227 -0.03595 -0.25468 D2 2.94148 -0.00001 -0.00138 -0.03228 -0.03355 2.90793 D3 2.94148 -0.00001 -0.00138 -0.03228 -0.03355 2.90793 D4 -0.18149 0.00003 0.00112 -0.03229 -0.03115 -0.21265 D5 -0.03137 0.00000 -0.00048 -0.00322 -0.00367 -0.03505 D6 -3.10650 0.00005 0.00346 0.00008 0.00327 -3.10324 D7 3.09119 -0.00004 -0.00305 -0.00330 -0.00615 3.08504 D8 0.01606 0.00001 0.00089 0.00000 0.00079 0.01685 D9 -0.03137 0.00000 -0.00048 -0.00322 -0.00367 -0.03505 D10 -3.10650 0.00005 0.00346 0.00008 0.00327 -3.10324 D11 3.09119 -0.00004 -0.00305 -0.00330 -0.00615 3.08504 D12 0.01606 0.00001 0.00089 0.00000 0.00079 0.01685 D13 0.47860 0.00009 0.00828 0.06747 0.07539 0.55399 D14 2.62367 0.00014 0.00783 0.06964 0.07708 2.70075 D15 -1.64450 0.00013 0.00814 0.08269 0.09084 -1.55365 D16 -2.72782 0.00003 0.00428 0.06435 0.06838 -2.65944 D17 -0.58275 0.00008 0.00383 0.06652 0.07007 -0.51268 D18 1.43227 0.00006 0.00414 0.07957 0.08383 1.51610 D19 -0.67038 -0.00013 -0.01192 -0.09630 -0.10817 -0.77855 D20 1.44070 -0.00020 -0.01134 -0.10977 -0.12124 1.31946 D21 -2.82335 -0.00016 -0.01136 -0.10175 -0.11298 -2.93633 D22 -2.82335 -0.00016 -0.01136 -0.10175 -0.11298 -2.93633 D23 -0.71226 -0.00023 -0.01078 -0.11522 -0.12605 -0.83832 D24 1.30687 -0.00019 -0.01080 -0.10720 -0.11779 1.18908 D25 1.44070 -0.00020 -0.01134 -0.10977 -0.12124 1.31946 D26 -2.73139 -0.00027 -0.01076 -0.12323 -0.13432 -2.86571 D27 -0.71226 -0.00023 -0.01078 -0.11522 -0.12605 -0.83832 D28 0.47860 0.00009 0.00828 0.06747 0.07539 0.55399 D29 -2.72782 0.00003 0.00428 0.06435 0.06838 -2.65944 D30 -1.64450 0.00013 0.00814 0.08269 0.09084 -1.55365 D31 1.43227 0.00006 0.00414 0.07957 0.08383 1.51611 D32 2.62367 0.00014 0.00783 0.06964 0.07708 2.70075 D33 -0.58275 0.00008 0.00383 0.06652 0.07007 -0.51268 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.186651 0.001800 NO RMS Displacement 0.055365 0.001200 NO Predicted change in Energy=-1.846721D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703781 -0.330361 0.047007 2 6 0 -0.703782 -1.775612 -0.207946 3 6 0 -1.850994 -2.474993 -0.182174 4 6 0 -3.152636 -1.784323 0.155806 5 6 0 -3.152635 -0.321649 -0.316744 6 6 0 -1.850993 0.369020 0.021236 7 1 0 0.246423 0.163806 0.237159 8 1 0 0.246422 -2.269780 -0.398099 9 1 0 -1.853347 -3.551942 -0.335232 10 1 0 -4.006467 -2.318034 -0.278466 11 1 0 -3.295740 -0.287185 -1.411195 12 1 0 -1.853345 1.445969 0.174293 13 1 0 -4.006466 0.212063 0.117528 14 1 0 -3.295740 -1.818787 1.250257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467567 0.000000 3 C 2.442962 1.343835 0.000000 4 C 2.850041 2.475738 1.511796 0.000000 5 C 2.475738 2.850041 2.519776 1.537115 0.000000 6 C 1.343835 2.442962 2.851278 2.519776 1.511796 7 H 1.087772 2.205074 3.396801 3.918600 3.477941 8 H 2.205074 1.087772 2.118464 3.477941 3.918600 9 H 3.441830 2.119681 1.087774 2.248054 3.481851 10 H 3.868399 3.347674 2.163324 1.096571 2.171647 11 H 2.974301 3.222029 2.895563 2.171957 1.104305 12 H 2.119681 3.441830 3.937133 3.481851 2.248054 13 H 3.347674 3.868399 3.457767 2.171647 1.096571 14 H 3.222029 2.974301 2.137699 1.104305 2.171957 6 7 8 9 10 6 C 0.000000 7 H 2.118464 0.000000 8 H 3.396801 2.515134 0.000000 9 H 3.937133 4.306211 2.461081 0.000000 10 H 3.457767 4.951007 4.254845 2.482272 0.000000 11 H 2.137699 3.932860 4.183774 3.727846 2.431575 12 H 1.087774 2.461081 4.306211 5.023817 4.359891 13 H 2.163324 4.254845 4.951007 4.359891 2.560899 14 H 2.895564 4.183774 3.932860 2.756465 1.758230 11 12 13 14 11 H 0.000000 12 H 2.756465 0.000000 13 H 1.758230 2.482272 0.000000 14 H 3.070689 3.727846 2.431575 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257745 -0.725543 0.109659 2 6 0 -1.257745 0.725543 -0.109659 3 6 0 -0.110533 1.424078 -0.066689 4 6 0 1.191109 0.725303 0.254197 5 6 0 1.191108 -0.725303 -0.254197 6 6 0 -0.110534 -1.424078 0.066689 7 1 0 -2.207950 -1.224239 0.287596 8 1 0 -2.207949 1.224240 -0.287596 9 1 0 -0.108180 2.504467 -0.193203 10 1 0 2.044940 1.269537 -0.166813 11 1 0 1.334213 -0.732829 -1.349164 12 1 0 -0.108181 -2.504467 0.193203 13 1 0 2.044939 -1.269537 0.166813 14 1 0 1.334214 0.732829 1.349164 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0619099 5.0520911 2.6875110 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.7541090414 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.45D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Cyclohexadiene Optimised B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003874 0.000000 0.000000 Ang= -0.44 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=17066918. 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) = -233.418867120 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 -0.000078970 -0.000090759 -0.000022144 2 6 -0.000078981 0.000090758 0.000022135 3 6 0.000390916 -0.000132861 0.000562386 4 6 -0.000793911 -0.000525084 -0.000489565 5 6 -0.000793896 0.000525081 0.000489569 6 6 0.000390887 0.000132871 -0.000562383 7 1 -0.000052637 0.000075140 0.000037983 8 1 -0.000052632 -0.000075147 -0.000037978 9 1 0.000177894 -0.000025313 -0.000022740 10 1 0.000275116 -0.000132643 -0.000033547 11 1 0.000081601 -0.000029717 0.000353945 12 1 0.000177897 0.000025311 0.000022735 13 1 0.000275120 0.000132644 0.000033549 14 1 0.000081598 0.000029719 -0.000353945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793911 RMS 0.000302156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000595941 RMS 0.000173525 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -6.10D-05 DEPred=-1.85D-04 R= 3.30D-01 Trust test= 3.30D-01 RLast= 4.58D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00246 0.00702 0.01187 0.01733 0.01786 Eigenvalues --- 0.02548 0.02628 0.03935 0.04071 0.04464 Eigenvalues --- 0.05047 0.07853 0.08253 0.09816 0.10516 Eigenvalues --- 0.10921 0.11505 0.12462 0.12524 0.18143 Eigenvalues --- 0.18207 0.20546 0.26450 0.28161 0.28805 Eigenvalues --- 0.30429 0.30651 0.31682 0.32440 0.33631 Eigenvalues --- 0.35901 0.35923 0.36018 0.36058 0.56673 Eigenvalues --- 0.57783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.97898149D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.57227 0.42773 Iteration 1 RMS(Cart)= 0.02362371 RMS(Int)= 0.00027285 Iteration 2 RMS(Cart)= 0.00032548 RMS(Int)= 0.00009492 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77330 -0.00002 -0.00039 -0.00027 -0.00074 2.77256 R2 2.53948 -0.00010 -0.00099 -0.00005 -0.00109 2.53839 R3 2.05559 -0.00001 -0.00004 0.00002 -0.00003 2.05556 R4 2.53948 -0.00010 -0.00099 -0.00005 -0.00109 2.53839 R5 2.05559 -0.00001 -0.00004 0.00002 -0.00003 2.05556 R6 2.85688 0.00035 -0.00034 0.00122 0.00091 2.85779 R7 2.05559 0.00003 0.00017 0.00007 0.00024 2.05583 R8 2.90473 0.00060 0.00415 0.00129 0.00552 2.91025 R9 2.07222 -0.00014 -0.00018 -0.00020 -0.00038 2.07184 R10 2.08683 -0.00036 -0.00087 -0.00048 -0.00135 2.08548 R11 2.85688 0.00035 -0.00034 0.00122 0.00091 2.85779 R12 2.08683 -0.00036 -0.00087 -0.00048 -0.00135 2.08548 R13 2.07222 -0.00014 -0.00018 -0.00020 -0.00038 2.07184 R14 2.05559 0.00003 0.00017 0.00007 0.00024 2.05583 A1 2.10504 0.00014 0.00160 0.00042 0.00212 2.10716 A2 2.06889 0.00003 -0.00047 0.00060 0.00008 2.06898 A3 2.10906 -0.00017 -0.00111 -0.00102 -0.00218 2.10687 A4 2.10504 0.00014 0.00160 0.00042 0.00212 2.10716 A5 2.06889 0.00003 -0.00047 0.00060 0.00008 2.06898 A6 2.10906 -0.00017 -0.00111 -0.00102 -0.00218 2.10687 A7 2.09617 0.00000 0.00574 0.00020 0.00615 2.10232 A8 2.11111 -0.00018 -0.00139 -0.00141 -0.00290 2.10821 A9 2.07362 0.00018 -0.00417 0.00123 -0.00303 2.07059 A10 1.94550 0.00000 0.00822 0.00026 0.00887 1.95437 A11 1.93854 -0.00002 -0.00469 0.00086 -0.00396 1.93457 A12 1.89535 -0.00016 -0.00058 -0.00272 -0.00337 1.89198 A13 1.91919 0.00026 -0.00246 0.00217 -0.00046 1.91874 A14 1.91174 -0.00012 0.00141 -0.00152 -0.00015 1.91160 A15 1.85084 0.00003 -0.00244 0.00086 -0.00152 1.84932 A16 1.94550 0.00000 0.00822 0.00026 0.00887 1.95437 A17 1.91174 -0.00012 0.00141 -0.00152 -0.00015 1.91160 A18 1.91919 0.00026 -0.00246 0.00217 -0.00046 1.91874 A19 1.89535 -0.00016 -0.00058 -0.00272 -0.00337 1.89198 A20 1.93854 -0.00002 -0.00469 0.00086 -0.00396 1.93457 A21 1.85084 0.00003 -0.00244 0.00086 -0.00152 1.84932 A22 2.09617 0.00000 0.00574 0.00020 0.00615 2.10232 A23 2.11111 -0.00018 -0.00139 -0.00141 -0.00290 2.10821 A24 2.07362 0.00018 -0.00417 0.00123 -0.00303 2.07059 D1 -0.25468 0.00007 0.01538 0.00108 0.01642 -0.23826 D2 2.90793 0.00002 0.01435 0.00109 0.01542 2.92335 D3 2.90793 0.00002 0.01435 0.00109 0.01542 2.92335 D4 -0.21265 -0.00002 0.01333 0.00109 0.01442 -0.19822 D5 -0.03505 0.00002 0.00157 -0.00018 0.00139 -0.03366 D6 -3.10324 -0.00007 -0.00140 -0.00060 -0.00196 -3.10520 D7 3.08504 0.00008 0.00263 -0.00017 0.00244 3.08748 D8 0.01685 -0.00002 -0.00034 -0.00059 -0.00091 0.01594 D9 -0.03505 0.00002 0.00157 -0.00018 0.00139 -0.03366 D10 -3.10324 -0.00007 -0.00140 -0.00060 -0.00196 -3.10520 D11 3.08504 0.00008 0.00263 -0.00017 0.00244 3.08748 D12 0.01685 -0.00002 -0.00034 -0.00059 -0.00091 0.01594 D13 0.55399 -0.00030 -0.03225 -0.00156 -0.03375 0.52024 D14 2.70075 0.00002 -0.03297 0.00204 -0.03085 2.66990 D15 -1.55365 -0.00005 -0.03886 0.00196 -0.03690 -1.59055 D16 -2.65944 -0.00022 -0.02925 -0.00126 -0.03048 -2.68992 D17 -0.51268 0.00010 -0.02997 0.00234 -0.02758 -0.54026 D18 1.51610 0.00003 -0.03586 0.00226 -0.03363 1.48248 D19 -0.77855 0.00044 0.04627 0.00250 0.04876 -0.72979 D20 1.31946 0.00017 0.05186 -0.00174 0.05014 1.36961 D21 -2.93633 0.00029 0.04832 -0.00033 0.04796 -2.88837 D22 -2.93633 0.00029 0.04832 -0.00033 0.04796 -2.88837 D23 -0.83832 0.00001 0.05392 -0.00457 0.04934 -0.78897 D24 1.18908 0.00013 0.05038 -0.00317 0.04716 1.23624 D25 1.31946 0.00017 0.05186 -0.00174 0.05014 1.36961 D26 -2.86571 -0.00011 0.05745 -0.00598 0.05153 -2.81419 D27 -0.83832 0.00001 0.05392 -0.00457 0.04934 -0.78897 D28 0.55399 -0.00030 -0.03225 -0.00156 -0.03375 0.52024 D29 -2.65944 -0.00022 -0.02925 -0.00126 -0.03048 -2.68992 D30 -1.55365 -0.00005 -0.03886 0.00196 -0.03690 -1.59055 D31 1.51611 0.00003 -0.03586 0.00226 -0.03363 1.48248 D32 2.70075 0.00002 -0.03297 0.00204 -0.03085 2.66990 D33 -0.51268 0.00010 -0.02997 0.00234 -0.02758 -0.54026 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.078989 0.001800 NO RMS Displacement 0.023599 0.001200 NO Predicted change in Energy=-5.340144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699732 -0.328820 0.036723 2 6 0 -0.699732 -1.777154 -0.197662 3 6 0 -1.846177 -2.476684 -0.171856 4 6 0 -3.156232 -1.789896 0.142897 5 6 0 -3.156232 -0.316076 -0.303835 6 6 0 -1.846176 0.370711 0.010917 7 1 0 0.251125 0.169159 0.213093 8 1 0 0.251124 -2.275134 -0.374033 9 1 0 -1.843582 -3.555506 -0.312062 10 1 0 -3.996200 -2.320901 -0.320265 11 1 0 -3.325744 -0.260751 -1.392924 12 1 0 -1.843580 1.449533 0.151123 13 1 0 -3.996199 0.214929 0.159327 14 1 0 -3.325744 -1.845221 1.231986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467177 0.000000 3 C 2.443596 1.343259 0.000000 4 C 2.860142 2.480027 1.512280 0.000000 5 C 2.480027 2.860141 2.530195 1.540037 0.000000 6 C 1.343259 2.443596 2.853254 2.530195 1.512280 7 H 1.087758 2.204764 3.398139 3.931018 3.480337 8 H 2.204764 1.087758 2.116641 3.480337 3.931018 9 H 3.441155 2.117550 1.087898 2.246646 3.495286 10 H 3.868143 3.343261 2.160762 1.096372 2.173738 11 H 2.990729 3.259457 2.930952 2.173882 1.103590 12 H 2.117550 3.441155 3.939480 3.495286 2.246646 13 H 3.343261 3.868143 3.460788 2.173738 1.096372 14 H 3.259457 2.990729 2.135095 1.103590 2.173882 6 7 8 9 10 6 C 0.000000 7 H 2.116641 0.000000 8 H 3.398139 2.513819 0.000000 9 H 3.939480 4.305429 2.455807 0.000000 10 H 3.460788 4.952236 4.247911 2.481549 0.000000 11 H 2.135095 3.944376 4.229640 3.771005 2.417504 12 H 1.087898 2.455807 4.305429 5.026426 4.367167 13 H 2.160762 4.247911 4.952236 4.367167 2.580783 14 H 2.930952 4.229640 3.944376 2.739701 1.756492 11 12 13 14 11 H 0.000000 12 H 2.739701 0.000000 13 H 1.756492 2.481549 0.000000 14 H 3.066055 3.771005 2.417504 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260597 -0.726289 0.103228 2 6 0 -1.260597 0.726289 -0.103228 3 6 0 -0.114152 1.425193 -0.063958 4 6 0 1.195903 0.732473 0.237513 5 6 0 1.195902 -0.732473 -0.237513 6 6 0 -0.114153 -1.425193 0.063958 7 1 0 -2.211454 -1.227572 0.269978 8 1 0 -2.211453 1.227572 -0.269978 9 1 0 -0.116748 2.506515 -0.183366 10 1 0 2.035871 1.272297 -0.215339 11 1 0 1.365414 -0.766818 -1.327465 12 1 0 -0.116748 -2.506515 0.183366 13 1 0 2.035870 -1.272297 0.215339 14 1 0 1.365414 0.766818 1.327465 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0537191 5.0394702 2.6718425 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5309510543 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Cyclohexadiene Optimised B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001726 0.000000 0.000000 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=17066918. 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) = -233.418910836 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 0.000002413 0.000009983 -0.000000423 2 6 0.000002414 -0.000009983 0.000000425 3 6 -0.000038873 0.000004420 -0.000083117 4 6 0.000069401 0.000095145 0.000123250 5 6 0.000069399 -0.000095143 -0.000123250 6 6 -0.000038872 -0.000004421 0.000083116 7 1 0.000002521 -0.000003995 -0.000003400 8 1 0.000002521 0.000003996 0.000003399 9 1 -0.000010761 -0.000000842 -0.000000901 10 1 -0.000010064 0.000012398 0.000016643 11 1 -0.000014636 0.000014422 -0.000024679 12 1 -0.000010761 0.000000842 0.000000901 13 1 -0.000010065 -0.000012399 -0.000016643 14 1 -0.000014636 -0.000014423 0.000024679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123250 RMS 0.000043270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067215 RMS 0.000019859 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -4.37D-05 DEPred=-5.34D-05 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 8.4853D-01 5.6655D-01 Trust test= 8.19D-01 RLast= 1.89D-01 DXMaxT set to 5.67D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00274 0.00702 0.01189 0.01735 0.01786 Eigenvalues --- 0.02548 0.02628 0.03935 0.04137 0.04465 Eigenvalues --- 0.05151 0.07845 0.08255 0.09838 0.10520 Eigenvalues --- 0.10915 0.11508 0.12463 0.12530 0.18171 Eigenvalues --- 0.18208 0.20584 0.26488 0.28166 0.28818 Eigenvalues --- 0.30430 0.30652 0.31685 0.32457 0.33659 Eigenvalues --- 0.35901 0.35922 0.36019 0.36058 0.56687 Eigenvalues --- 0.57787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.64957709D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88427 0.11841 -0.00268 Iteration 1 RMS(Cart)= 0.00292924 RMS(Int)= 0.00000947 Iteration 2 RMS(Cart)= 0.00000523 RMS(Int)= 0.00000857 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77256 0.00000 0.00009 -0.00001 0.00007 2.77263 R2 2.53839 0.00000 0.00013 -0.00002 0.00011 2.53850 R3 2.05556 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53839 0.00000 0.00013 -0.00002 0.00011 2.53850 R5 2.05556 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85779 -0.00002 -0.00010 0.00009 -0.00001 2.85779 R7 2.05583 0.00000 -0.00003 0.00001 -0.00002 2.05581 R8 2.91025 -0.00006 -0.00067 0.00002 -0.00064 2.90961 R9 2.07184 0.00000 0.00004 -0.00006 -0.00001 2.07183 R10 2.08548 0.00003 0.00016 -0.00008 0.00008 2.08556 R11 2.85779 -0.00002 -0.00010 0.00009 -0.00001 2.85779 R12 2.08548 0.00003 0.00016 -0.00008 0.00008 2.08556 R13 2.07184 0.00000 0.00004 -0.00006 -0.00001 2.07183 R14 2.05583 0.00000 -0.00003 0.00001 -0.00002 2.05581 A1 2.10716 -0.00001 -0.00026 0.00000 -0.00025 2.10691 A2 2.06898 0.00000 -0.00001 0.00006 0.00005 2.06902 A3 2.10687 0.00001 0.00026 -0.00006 0.00020 2.10707 A4 2.10716 -0.00001 -0.00026 0.00000 -0.00025 2.10691 A5 2.06898 0.00000 -0.00001 0.00006 0.00005 2.06902 A6 2.10687 0.00001 0.00026 -0.00006 0.00020 2.10707 A7 2.10232 0.00000 -0.00075 -0.00002 -0.00075 2.10157 A8 2.10821 0.00001 0.00034 -0.00008 0.00026 2.10846 A9 2.07059 -0.00001 0.00038 0.00011 0.00048 2.07106 A10 1.95437 -0.00001 -0.00108 -0.00006 -0.00110 1.95327 A11 1.93457 -0.00001 0.00049 -0.00020 0.00028 1.93485 A12 1.89198 0.00002 0.00039 0.00008 0.00046 1.89244 A13 1.91874 -0.00002 0.00007 0.00008 0.00013 1.91887 A14 1.91160 0.00003 0.00001 0.00014 0.00014 1.91174 A15 1.84932 -0.00001 0.00019 -0.00003 0.00016 1.84949 A16 1.95437 -0.00001 -0.00108 -0.00006 -0.00110 1.95327 A17 1.91160 0.00003 0.00001 0.00014 0.00014 1.91174 A18 1.91874 -0.00002 0.00007 0.00008 0.00013 1.91887 A19 1.89198 0.00002 0.00039 0.00008 0.00046 1.89244 A20 1.93457 -0.00001 0.00049 -0.00020 0.00028 1.93485 A21 1.84932 -0.00001 0.00019 -0.00003 0.00017 1.84949 A22 2.10232 0.00000 -0.00075 -0.00002 -0.00075 2.10157 A23 2.10821 0.00001 0.00034 -0.00008 0.00026 2.10846 A24 2.07059 -0.00001 0.00038 0.00011 0.00048 2.07106 D1 -0.23826 -0.00002 -0.00200 -0.00021 -0.00221 -0.24047 D2 2.92335 -0.00001 -0.00187 -0.00025 -0.00213 2.92122 D3 2.92335 -0.00001 -0.00187 -0.00025 -0.00213 2.92122 D4 -0.19822 0.00000 -0.00175 -0.00030 -0.00205 -0.20028 D5 -0.03366 0.00000 -0.00017 0.00009 -0.00008 -0.03374 D6 -3.10520 0.00001 0.00024 -0.00009 0.00014 -3.10505 D7 3.08748 -0.00001 -0.00030 0.00014 -0.00017 3.08731 D8 0.01594 0.00000 0.00011 -0.00005 0.00006 0.01600 D9 -0.03366 0.00000 -0.00017 0.00009 -0.00008 -0.03374 D10 -3.10520 0.00001 0.00024 -0.00009 0.00014 -3.10505 D11 3.08748 -0.00001 -0.00030 0.00014 -0.00017 3.08731 D12 0.01594 0.00000 0.00011 -0.00005 0.00006 0.01600 D13 0.52024 0.00005 0.00411 0.00012 0.00424 0.52448 D14 2.66990 0.00001 0.00378 0.00004 0.00382 2.67372 D15 -1.59055 0.00000 0.00451 -0.00006 0.00445 -1.58610 D16 -2.68992 0.00003 0.00371 0.00029 0.00401 -2.68591 D17 -0.54026 -0.00001 0.00338 0.00021 0.00359 -0.53667 D18 1.48248 -0.00001 0.00412 0.00011 0.00422 1.48670 D19 -0.72979 -0.00007 -0.00593 -0.00021 -0.00614 -0.73593 D20 1.36961 -0.00003 -0.00613 -0.00005 -0.00618 1.36343 D21 -2.88837 -0.00004 -0.00585 0.00003 -0.00582 -2.89419 D22 -2.88837 -0.00004 -0.00585 0.00003 -0.00582 -2.89419 D23 -0.78897 0.00000 -0.00605 0.00019 -0.00586 -0.79483 D24 1.23624 -0.00001 -0.00577 0.00027 -0.00550 1.23074 D25 1.36961 -0.00003 -0.00613 -0.00005 -0.00618 1.36343 D26 -2.81419 0.00001 -0.00632 0.00010 -0.00622 -2.82040 D27 -0.78897 0.00000 -0.00605 0.00019 -0.00586 -0.79483 D28 0.52024 0.00005 0.00411 0.00012 0.00424 0.52448 D29 -2.68992 0.00003 0.00371 0.00029 0.00401 -2.68591 D30 -1.59055 0.00000 0.00451 -0.00006 0.00445 -1.58610 D31 1.48248 -0.00001 0.00412 0.00011 0.00422 1.48670 D32 2.66990 0.00001 0.00378 0.00004 0.00382 2.67372 D33 -0.54026 -0.00001 0.00338 0.00021 0.00359 -0.53667 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.009870 0.001800 NO RMS Displacement 0.002931 0.001200 NO Predicted change in Energy=-9.084596D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700237 -0.329010 0.038008 2 6 0 -0.700238 -1.776963 -0.198947 3 6 0 -1.846751 -2.476493 -0.173062 4 6 0 -3.155840 -1.789207 0.144584 5 6 0 -3.155840 -0.316765 -0.305522 6 6 0 -1.846750 0.370520 0.012123 7 1 0 0.250499 0.168545 0.216226 8 1 0 0.250498 -2.274519 -0.377166 9 1 0 -1.844651 -3.555082 -0.314986 10 1 0 -3.997403 -2.320745 -0.315042 11 1 0 -3.322160 -0.264003 -1.395274 12 1 0 -1.844649 1.449109 0.154047 13 1 0 -3.997402 0.214773 0.154104 14 1 0 -3.322160 -1.841969 1.234336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467213 0.000000 3 C 2.443507 1.343318 0.000000 4 C 2.858937 2.479546 1.512275 0.000000 5 C 2.479546 2.858937 2.528969 1.539701 0.000000 6 C 1.343318 2.443507 2.853029 2.528969 1.512275 7 H 1.087760 2.204829 3.397974 3.929513 3.480070 8 H 2.204829 1.087760 2.116815 3.480070 3.929513 9 H 3.441195 2.117747 1.087888 2.246939 3.493709 10 H 3.868197 3.343722 2.160953 1.096364 2.173534 11 H 2.988813 3.254954 2.926729 2.173723 1.103633 12 H 2.117747 3.441195 3.939207 3.493709 2.246939 13 H 3.343722 3.868197 3.460527 2.173534 1.096364 14 H 3.254954 2.988813 2.135467 1.103633 2.173723 6 7 8 9 10 6 C 0.000000 7 H 2.116815 0.000000 8 H 3.397974 2.514095 0.000000 9 H 3.939207 4.305489 2.456289 0.000000 10 H 3.460527 4.952118 4.248606 2.481517 0.000000 11 H 2.135467 3.943085 4.224050 3.765801 2.419306 12 H 1.087888 2.456289 4.305489 5.026123 4.366484 13 H 2.160953 4.248606 4.952118 4.366484 2.578555 14 H 2.926729 4.224050 3.943085 2.741931 1.756631 11 12 13 14 11 H 0.000000 12 H 2.741931 0.000000 13 H 1.756631 2.481517 0.000000 14 H 3.066729 3.765801 2.419306 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260248 -0.726189 0.104061 2 6 0 -1.260248 0.726189 -0.104061 3 6 0 -0.113735 1.425066 -0.064275 4 6 0 1.195355 0.731601 0.239644 5 6 0 1.195355 -0.731601 -0.239644 6 6 0 -0.113735 -1.425066 0.064275 7 1 0 -2.210984 -1.227189 0.272354 8 1 0 -2.210984 1.227189 -0.272354 9 1 0 -0.115835 2.506263 -0.184729 10 1 0 2.036917 1.272171 -0.209324 11 1 0 1.361674 -0.762689 -1.330230 12 1 0 -0.115835 -2.506263 0.184729 13 1 0 2.036917 -1.272171 0.209324 14 1 0 1.361674 0.762689 1.330230 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546199 5.0409023 2.6737068 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5566756611 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Cyclohexadiene Optimised B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000209 0.000000 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418911864 A.U. after 7 cycles NFock= 7 Conv=0.99D-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 -0.000000110 0.000001595 -0.000001292 2 6 -0.000000110 -0.000001595 0.000001292 3 6 -0.000001414 0.000000753 -0.000004943 4 6 0.000003259 0.000007746 0.000007412 5 6 0.000003259 -0.000007746 -0.000007412 6 6 -0.000001414 -0.000000753 0.000004943 7 1 0.000000135 0.000000181 -0.000001526 8 1 0.000000135 -0.000000181 0.000001526 9 1 -0.000000437 -0.000000264 0.000001923 10 1 -0.000001736 0.000000167 0.000002594 11 1 0.000000304 -0.000000809 -0.000002983 12 1 -0.000000437 0.000000264 -0.000001923 13 1 -0.000001736 -0.000000167 -0.000002594 14 1 0.000000304 0.000000809 0.000002983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007746 RMS 0.000002948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005237 RMS 0.000001362 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.03D-06 DEPred=-9.08D-07 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 9.5281D-01 6.9821D-02 Trust test= 1.13D+00 RLast= 2.33D-02 DXMaxT set to 5.67D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00253 0.00702 0.01192 0.01735 0.01786 Eigenvalues --- 0.02548 0.02628 0.03935 0.04151 0.04464 Eigenvalues --- 0.05186 0.07832 0.08254 0.09841 0.10519 Eigenvalues --- 0.10905 0.11507 0.12463 0.12531 0.18172 Eigenvalues --- 0.18208 0.20580 0.26452 0.28165 0.28803 Eigenvalues --- 0.30430 0.30644 0.31685 0.32467 0.33665 Eigenvalues --- 0.35901 0.35921 0.36019 0.36058 0.56686 Eigenvalues --- 0.57785 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05492 -0.05350 0.00147 -0.00290 Iteration 1 RMS(Cart)= 0.00028716 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77263 0.00000 0.00001 0.00000 0.00001 2.77264 R2 2.53850 0.00000 0.00001 0.00000 0.00001 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53850 0.00000 0.00001 0.00000 0.00001 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85779 0.00000 0.00000 0.00000 0.00001 2.85779 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.90961 -0.00001 -0.00006 -0.00001 -0.00006 2.90955 R9 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R10 2.08556 0.00000 0.00001 0.00000 0.00001 2.08557 R11 2.85779 0.00000 0.00000 0.00000 0.00001 2.85779 R12 2.08556 0.00000 0.00001 0.00000 0.00001 2.08557 R13 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 2.10691 0.00000 -0.00002 0.00000 -0.00002 2.10689 A2 2.06902 0.00000 0.00001 0.00000 0.00001 2.06903 A3 2.10707 0.00000 0.00002 0.00000 0.00002 2.10709 A4 2.10691 0.00000 -0.00002 0.00000 -0.00002 2.10689 A5 2.06902 0.00000 0.00001 0.00000 0.00001 2.06903 A6 2.10707 0.00000 0.00002 0.00000 0.00002 2.10709 A7 2.10157 0.00000 -0.00007 0.00000 -0.00007 2.10150 A8 2.10846 0.00000 0.00002 0.00000 0.00002 2.10848 A9 2.07106 0.00000 0.00005 0.00000 0.00005 2.07111 A10 1.95327 0.00000 -0.00010 0.00000 -0.00011 1.95316 A11 1.93485 0.00000 0.00004 0.00000 0.00004 1.93489 A12 1.89244 0.00000 0.00002 0.00000 0.00002 1.89247 A13 1.91887 0.00000 0.00002 0.00000 0.00003 1.91890 A14 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A15 1.84949 0.00000 0.00002 0.00000 0.00002 1.84951 A16 1.95327 0.00000 -0.00010 0.00000 -0.00011 1.95316 A17 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A18 1.91887 0.00000 0.00002 0.00000 0.00003 1.91890 A19 1.89244 0.00000 0.00002 0.00000 0.00002 1.89247 A20 1.93485 0.00000 0.00004 0.00000 0.00004 1.93489 A21 1.84949 0.00000 0.00002 0.00000 0.00002 1.84951 A22 2.10157 0.00000 -0.00007 0.00000 -0.00007 2.10150 A23 2.10846 0.00000 0.00002 0.00000 0.00002 2.10848 A24 2.07106 0.00000 0.00005 0.00000 0.00005 2.07111 D1 -0.24047 0.00000 -0.00020 0.00001 -0.00019 -0.24066 D2 2.92122 0.00000 -0.00019 0.00001 -0.00018 2.92104 D3 2.92122 0.00000 -0.00019 0.00001 -0.00018 2.92104 D4 -0.20028 0.00000 -0.00018 0.00000 -0.00018 -0.20045 D5 -0.03374 0.00000 -0.00001 -0.00001 -0.00002 -0.03376 D6 -3.10505 0.00000 0.00001 -0.00001 0.00001 -3.10504 D7 3.08731 0.00000 -0.00002 0.00000 -0.00003 3.08729 D8 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D9 -0.03374 0.00000 -0.00001 -0.00001 -0.00002 -0.03376 D10 -3.10505 0.00000 0.00001 -0.00001 0.00001 -3.10504 D11 3.08731 0.00000 -0.00002 0.00000 -0.00003 3.08729 D12 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D13 0.52448 0.00000 0.00040 0.00000 0.00041 0.52488 D14 2.67372 0.00000 0.00039 0.00000 0.00039 2.67411 D15 -1.58610 0.00000 0.00045 0.00000 0.00046 -1.58564 D16 -2.68591 0.00000 0.00037 0.00000 0.00038 -2.68553 D17 -0.53667 0.00000 0.00036 0.00000 0.00036 -0.53630 D18 1.48670 0.00000 0.00043 0.00000 0.00043 1.48713 D19 -0.73593 0.00000 -0.00058 0.00000 -0.00058 -0.73651 D20 1.36343 0.00000 -0.00062 0.00000 -0.00062 1.36281 D21 -2.89419 0.00000 -0.00058 0.00000 -0.00058 -2.89476 D22 -2.89419 0.00000 -0.00058 0.00000 -0.00058 -2.89476 D23 -0.79483 0.00000 -0.00062 0.00000 -0.00062 -0.79545 D24 1.23074 0.00000 -0.00058 0.00000 -0.00057 1.23017 D25 1.36343 0.00000 -0.00062 0.00000 -0.00062 1.36281 D26 -2.82040 0.00000 -0.00066 0.00000 -0.00066 -2.82106 D27 -0.79483 0.00000 -0.00062 0.00000 -0.00062 -0.79545 D28 0.52448 0.00000 0.00040 0.00000 0.00041 0.52488 D29 -2.68591 0.00000 0.00037 0.00000 0.00038 -2.68553 D30 -1.58610 0.00000 0.00045 0.00000 0.00046 -1.58564 D31 1.48670 0.00000 0.00043 0.00000 0.00043 1.48713 D32 2.67372 0.00000 0.00039 0.00000 0.00039 2.67411 D33 -0.53667 0.00000 0.00036 0.00000 0.00036 -0.53630 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000971 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-7.130526D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1036 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1036 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7171 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5463 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7264 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7171 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5463 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7264 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4112 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8061 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6632 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9141 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.859 -DE/DX = 0.0 ! ! A12 A(3,4,14) 108.429 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.9431 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.5346 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9679 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9141 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.5346 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.9431 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.429 -DE/DX = 0.0 ! ! A20 A(6,5,13) 110.859 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9679 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4112 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8061 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6632 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -13.7779 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.3736 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 167.3736 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -11.4749 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.9333 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -177.9063 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 176.8901 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9333 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -177.9063 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 176.8901 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 30.0504 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 153.1929 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -90.8768 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -153.8913 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -30.7488 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 85.1815 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -42.1657 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 78.1186 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -165.8248 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -165.8248 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -45.5405 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 70.516 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 78.1186 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -161.5971 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) -45.5405 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 30.0504 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -153.8913 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -90.8768 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 85.1815 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 153.1929 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -30.7488 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700237 -0.329010 0.038008 2 6 0 -0.700238 -1.776963 -0.198947 3 6 0 -1.846751 -2.476493 -0.173062 4 6 0 -3.155840 -1.789207 0.144584 5 6 0 -3.155840 -0.316765 -0.305522 6 6 0 -1.846750 0.370520 0.012123 7 1 0 0.250499 0.168545 0.216226 8 1 0 0.250498 -2.274519 -0.377166 9 1 0 -1.844651 -3.555082 -0.314986 10 1 0 -3.997403 -2.320745 -0.315042 11 1 0 -3.322160 -0.264003 -1.395274 12 1 0 -1.844649 1.449109 0.154047 13 1 0 -3.997402 0.214773 0.154104 14 1 0 -3.322160 -1.841969 1.234336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467213 0.000000 3 C 2.443507 1.343318 0.000000 4 C 2.858937 2.479546 1.512275 0.000000 5 C 2.479546 2.858937 2.528969 1.539701 0.000000 6 C 1.343318 2.443507 2.853029 2.528969 1.512275 7 H 1.087760 2.204829 3.397974 3.929513 3.480070 8 H 2.204829 1.087760 2.116815 3.480070 3.929513 9 H 3.441195 2.117747 1.087888 2.246939 3.493709 10 H 3.868197 3.343722 2.160953 1.096364 2.173534 11 H 2.988813 3.254954 2.926729 2.173723 1.103633 12 H 2.117747 3.441195 3.939207 3.493709 2.246939 13 H 3.343722 3.868197 3.460527 2.173534 1.096364 14 H 3.254954 2.988813 2.135467 1.103633 2.173723 6 7 8 9 10 6 C 0.000000 7 H 2.116815 0.000000 8 H 3.397974 2.514095 0.000000 9 H 3.939207 4.305489 2.456289 0.000000 10 H 3.460527 4.952118 4.248606 2.481517 0.000000 11 H 2.135467 3.943085 4.224050 3.765801 2.419306 12 H 1.087888 2.456289 4.305489 5.026123 4.366484 13 H 2.160953 4.248606 4.952118 4.366484 2.578555 14 H 2.926729 4.224050 3.943085 2.741931 1.756631 11 12 13 14 11 H 0.000000 12 H 2.741931 0.000000 13 H 1.756631 2.481517 0.000000 14 H 3.066729 3.765801 2.419306 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260248 -0.726189 0.104061 2 6 0 -1.260248 0.726189 -0.104061 3 6 0 -0.113735 1.425066 -0.064275 4 6 0 1.195355 0.731601 0.239644 5 6 0 1.195355 -0.731601 -0.239644 6 6 0 -0.113735 -1.425066 0.064275 7 1 0 -2.210984 -1.227189 0.272354 8 1 0 -2.210984 1.227189 -0.272354 9 1 0 -0.115835 2.506263 -0.184729 10 1 0 2.036917 1.272171 -0.209324 11 1 0 1.361674 -0.762689 -1.330230 12 1 0 -0.115835 -2.506263 0.184729 13 1 0 2.036917 -1.272171 0.209324 14 1 0 1.361674 0.762689 1.330230 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546199 5.0409023 2.6737068 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18493 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83030 -0.73482 -0.73434 -0.61258 Alpha occ. eigenvalues -- -0.58239 -0.50039 -0.48282 -0.43745 -0.41428 Alpha occ. eigenvalues -- -0.40956 -0.38581 -0.36472 -0.32812 -0.31321 Alpha occ. eigenvalues -- -0.29945 -0.20553 Alpha virt. eigenvalues -- -0.01710 0.08744 0.09760 0.13978 0.14119 Alpha virt. eigenvalues -- 0.15343 0.16856 0.17387 0.19452 0.21218 Alpha virt. eigenvalues -- 0.23455 0.25640 0.26983 0.34214 0.40896 Alpha virt. eigenvalues -- 0.48247 0.48783 0.53094 0.55215 0.58237 Alpha virt. eigenvalues -- 0.58619 0.60162 0.60877 0.63738 0.64308 Alpha virt. eigenvalues -- 0.64837 0.66195 0.72447 0.73461 0.76571 Alpha virt. eigenvalues -- 0.83399 0.85027 0.85171 0.86526 0.87670 Alpha virt. eigenvalues -- 0.90949 0.91249 0.94333 0.95275 0.96501 Alpha virt. eigenvalues -- 1.06343 1.06652 1.08613 1.16671 1.25067 Alpha virt. eigenvalues -- 1.34548 1.38583 1.41088 1.50859 1.51742 Alpha virt. eigenvalues -- 1.57918 1.59829 1.70392 1.72750 1.85285 Alpha virt. eigenvalues -- 1.86108 1.90195 1.93365 1.94351 2.00718 Alpha virt. eigenvalues -- 2.03643 2.05498 2.18132 2.18777 2.22653 Alpha virt. eigenvalues -- 2.23829 2.32800 2.38322 2.38958 2.52023 Alpha virt. eigenvalues -- 2.53033 2.55998 2.60918 2.67928 2.69183 Alpha virt. eigenvalues -- 2.74442 2.94602 3.17499 4.09916 4.16098 Alpha virt. eigenvalues -- 4.17204 4.37323 4.38664 4.60248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18493 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 -0.00183 0.11366 -0.10144 0.69263 2 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 3 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 4 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 5 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 6 3S 0.00037 0.00226 0.00254 -0.00300 -0.00823 7 3PX 0.00016 0.00101 0.00165 -0.00203 -0.00130 8 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 9 3PZ 0.00002 -0.00014 -0.00023 0.00018 0.00014 10 4XX 0.00000 -0.00005 -0.00123 0.00113 -0.00652 11 4YY 0.00001 0.00000 -0.00129 0.00113 -0.00680 12 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 13 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 14 4XZ -0.00001 0.00003 0.00000 0.00001 -0.00004 15 4YZ -0.00001 0.00002 0.00001 -0.00001 0.00003 16 2 C 1S 0.00112 0.00183 0.11366 0.10144 0.69263 17 2S -0.00011 0.00020 0.00516 0.00470 0.03442 18 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 19 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 20 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 21 3S 0.00037 -0.00226 0.00254 0.00300 -0.00823 22 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 23 3PY 0.00034 0.00138 0.00028 0.00033 -0.00074 24 3PZ -0.00002 -0.00014 0.00023 0.00018 -0.00014 25 4XX 0.00000 0.00005 -0.00123 -0.00113 -0.00652 26 4YY 0.00001 0.00000 -0.00129 -0.00113 -0.00680 27 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 28 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 29 4XZ 0.00001 0.00003 0.00000 0.00001 0.00004 30 4YZ -0.00001 -0.00002 0.00001 0.00001 0.00003 31 3 C 1S 0.02265 0.02474 0.69233 0.69416 -0.11401 32 2S 0.00084 0.00112 0.03444 0.03454 -0.00614 33 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 34 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 35 2PZ -0.00001 -0.00003 0.00002 0.00005 -0.00002 36 3S 0.00313 0.00424 -0.01049 -0.01073 0.00523 37 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 38 3PY -0.00130 -0.00170 0.00187 0.00162 -0.00154 39 3PZ 0.00036 0.00042 -0.00038 -0.00025 0.00013 40 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 41 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 42 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 43 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 44 4XZ -0.00003 -0.00006 0.00001 0.00003 -0.00002 45 4YZ 0.00005 -0.00004 -0.00001 -0.00002 -0.00001 46 4 C 1S 0.70174 0.70184 -0.02274 -0.02487 0.00256 47 2S 0.03531 0.03572 -0.00137 -0.00124 0.00008 48 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 49 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 50 2PZ 0.00004 -0.00003 0.00000 0.00012 -0.00002 51 3S -0.01091 -0.01837 0.00280 0.00302 -0.00067 52 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 53 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 54 3PZ -0.00020 0.00101 0.00014 -0.00065 0.00015 55 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 56 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 57 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 58 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 59 4XZ -0.00003 -0.00006 -0.00006 -0.00004 0.00003 60 4YZ -0.00012 0.00003 0.00006 0.00002 -0.00002 61 5 C 1S 0.70174 -0.70184 -0.02274 0.02487 0.00256 62 2S 0.03531 -0.03572 -0.00137 0.00124 0.00008 63 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 64 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 65 2PZ -0.00004 -0.00003 0.00000 0.00012 0.00002 66 3S -0.01091 0.01837 0.00280 -0.00302 -0.00067 67 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 68 3PY 0.00112 0.00207 -0.00003 0.00056 0.00004 69 3PZ 0.00020 0.00101 -0.00014 -0.00065 -0.00015 70 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 71 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 72 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 73 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 74 4XZ 0.00003 -0.00006 0.00006 -0.00004 -0.00003 75 4YZ -0.00012 -0.00003 0.00006 -0.00002 -0.00002 76 6 C 1S 0.02265 -0.02474 0.69234 -0.69416 -0.11401 77 2S 0.00084 -0.00112 0.03444 -0.03454 -0.00614 78 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 79 2PY -0.00013 -0.00001 0.00011 -0.00011 -0.00021 80 2PZ 0.00001 -0.00003 -0.00002 0.00005 0.00002 81 3S 0.00313 -0.00424 -0.01049 0.01073 0.00523 82 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 83 3PY 0.00130 -0.00170 -0.00187 0.00162 0.00154 84 3PZ -0.00036 0.00042 0.00038 -0.00025 -0.00013 85 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 86 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 87 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 88 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 89 4XZ 0.00003 -0.00006 -0.00001 0.00003 0.00002 90 4YZ 0.00005 0.00004 -0.00001 0.00002 -0.00001 91 7 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 92 2S 0.00013 0.00033 0.00051 -0.00042 0.00116 93 8 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 94 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 95 9 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 96 2S 0.00037 0.00020 0.00095 0.00109 0.00009 97 10 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 98 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 99 11 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 100 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 101 12 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 102 2S 0.00037 -0.00020 0.00095 -0.00109 0.00009 103 13 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 104 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 105 14 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 106 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17842 -0.83030 -0.73482 -0.73434 -0.61258 1 1 C 1S 0.69477 -0.09472 0.10588 0.07315 -0.07804 2 2S 0.03505 0.18078 -0.20689 -0.14545 0.15890 3 2PX 0.00018 0.05349 0.00090 -0.06342 0.00988 4 2PY 0.00030 0.02014 -0.03759 0.08558 -0.09620 5 2PZ -0.00005 -0.00798 0.00637 -0.00081 0.01613 6 3S -0.01718 0.11810 -0.15156 -0.09248 0.11542 7 3PX -0.00371 0.00463 0.00865 0.01138 -0.02713 8 3PY -0.00300 0.00393 -0.00713 0.02163 -0.03018 9 3PZ 0.00070 -0.00060 0.00036 -0.00230 0.00818 10 4XX -0.00623 0.00269 0.00132 -0.00646 0.00334 11 4YY -0.00607 0.00294 -0.00518 0.00708 -0.00683 12 4ZZ -0.00651 -0.01015 0.01031 0.00654 -0.00636 13 4XY -0.00015 -0.00048 -0.00095 0.00506 0.00048 14 4XZ 0.00001 -0.00140 0.00130 0.00131 -0.00073 15 4YZ -0.00008 -0.00181 0.00266 -0.00033 0.00010 16 2 C 1S -0.69477 -0.09472 0.10588 -0.07315 0.07804 17 2S -0.03505 0.18078 -0.20689 0.14545 -0.15890 18 2PX -0.00018 0.05349 0.00090 0.06342 -0.00988 19 2PY 0.00030 -0.02014 0.03759 0.08558 -0.09620 20 2PZ -0.00005 0.00798 -0.00637 -0.00081 0.01613 21 3S 0.01718 0.11810 -0.15156 0.09248 -0.11542 22 3PX 0.00371 0.00463 0.00865 -0.01138 0.02713 23 3PY -0.00300 -0.00393 0.00713 0.02163 -0.03018 24 3PZ 0.00070 0.00060 -0.00036 -0.00230 0.00818 25 4XX 0.00623 0.00269 0.00132 0.00646 -0.00334 26 4YY 0.00607 0.00294 -0.00518 -0.00708 0.00683 27 4ZZ 0.00651 -0.01015 0.01031 -0.00654 0.00636 28 4XY -0.00015 0.00048 0.00095 0.00506 0.00048 29 4XZ 0.00001 0.00140 -0.00130 0.00131 -0.00073 30 4YZ 0.00008 -0.00181 0.00266 0.00033 -0.00010 31 3 C 1S 0.10179 -0.09272 0.01519 -0.12679 0.01449 32 2S 0.00550 0.17664 -0.02993 0.24688 -0.02809 33 2PX -0.00015 -0.01119 0.10978 -0.02206 0.16969 34 2PY -0.00014 -0.05461 0.01063 -0.02039 0.00573 35 2PZ -0.00001 0.00628 0.01060 0.00577 0.03163 36 3S -0.00799 0.11313 -0.02380 0.19779 -0.04086 37 3PX 0.00095 0.00119 0.01982 0.00003 0.04194 38 3PY 0.00296 -0.00356 0.00227 0.00034 0.00747 39 3PZ -0.00020 0.00043 0.00184 0.00085 0.00807 40 4XX -0.00065 0.00303 0.00195 0.00255 0.00213 41 4YY -0.00076 0.00222 -0.00019 0.00092 -0.00025 42 4ZZ -0.00087 -0.00972 0.00191 -0.01192 0.00209 43 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0.20963 76 6 C 1S -0.00200 -0.01747 0.02880 0.00465 -0.02013 77 2S -0.01415 -0.55982 0.43063 -0.29503 -0.20603 78 2PX -0.08664 0.19235 0.02776 -0.00794 0.06751 79 2PY -0.07404 -0.23263 0.15539 -0.16561 -0.11820 80 2PZ 0.00593 -0.02918 -0.05137 0.06268 0.03410 81 3S 0.06341 0.95881 -1.94598 0.23819 -0.62629 82 3PX 0.20368 -0.26561 -0.00258 -0.11155 -0.09980 83 3PY -0.10739 0.78205 -0.85754 0.01853 -0.24882 84 3PZ 0.16673 -0.20155 0.33117 0.03757 0.25971 85 4XX -0.05172 0.10474 0.06436 0.04058 0.25604 86 4YY 0.22685 -0.01851 -0.30083 0.13094 0.03923 87 4ZZ -0.20260 -0.18528 0.23656 -0.21024 -0.41742 88 4XY -0.00997 -0.17090 0.07597 0.05653 -0.17616 89 4XZ 0.22182 -0.14214 0.25772 0.12181 -0.15164 90 4YZ 0.08657 -0.15906 0.35471 0.09975 0.29856 91 7 H 1S -0.32006 0.20568 0.25288 0.13639 0.02229 92 2S -0.02105 -0.01964 0.10220 -0.05711 0.33832 93 8 H 1S -0.32006 0.20568 -0.25288 0.13639 -0.02229 94 2S -0.02105 -0.01964 -0.10220 -0.05711 -0.33832 95 9 H 1S -0.20296 0.04536 -0.26978 -0.12306 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4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00410 -0.00227 -0.00020 -0.00002 0.00016 92 2S -0.01541 -0.01220 -0.00059 -0.00013 0.00098 93 8 H 1S 0.00011 0.00016 0.00009 -0.00001 0.00000 94 2S 0.00174 0.00179 0.00145 -0.00013 0.00001 95 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 96 2S 0.00016 0.00000 0.00010 0.00001 0.00000 97 10 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 98 2S 0.00093 0.00164 0.00053 0.00000 0.00001 99 11 H 1S -0.00108 -0.00220 0.00040 -0.00308 0.00000 100 2S -0.00438 -0.00437 0.00034 -0.01564 -0.00024 101 12 H 1S 0.03861 -0.00001 0.04511 0.00044 -0.00130 102 2S 0.02298 0.00000 0.04193 0.00038 -0.00354 103 13 H 1S -0.00262 -0.00179 0.00003 -0.00006 0.00012 104 2S -0.00879 -0.00697 0.00003 -0.00028 0.00078 105 14 H 1S -0.00016 -0.00009 -0.00025 0.00026 0.00000 106 2S -0.00131 -0.00004 -0.00081 0.00357 -0.00002 86 87 88 89 90 86 4YY 0.00182 87 4ZZ -0.00004 0.00093 88 4XY 0.00000 0.00000 0.00094 89 4XZ 0.00000 0.00000 0.00000 0.00074 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 91 7 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 92 2S -0.00043 0.00013 -0.00007 0.00002 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00003 0.00000 0.00009 0.00001 100 2S 0.00005 0.00036 -0.00005 0.00036 0.00001 101 12 H 1S 0.00741 -0.00072 0.00000 0.00000 0.00017 102 2S 0.00657 -0.00078 0.00000 0.00000 0.00003 103 13 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 104 2S -0.00025 -0.00005 -0.00003 0.00003 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00003 -0.00001 -0.00002 0.00000 91 92 93 94 95 91 7 H 1S 0.21740 92 2S 0.11592 0.16575 93 8 H 1S -0.00001 -0.00068 0.21740 94 2S -0.00068 -0.00373 0.11592 0.16575 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00103 0.21637 96 2S 0.00000 -0.00016 -0.00114 -0.00584 0.11352 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00001 0.00000 -0.00014 -0.00067 99 11 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 101 12 H 1S -0.00002 -0.00103 0.00000 0.00000 0.00000 102 2S -0.00114 -0.00584 0.00000 -0.00016 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 106 2S 0.00000 0.00001 0.00000 -0.00017 0.00021 96 97 98 99 100 96 2S 0.15730 97 10 H 1S -0.00064 0.21525 98 2S -0.00284 0.11366 0.15702 99 11 H 1S 0.00000 -0.00002 -0.00091 0.21337 100 2S 0.00003 -0.00119 -0.00488 0.11382 0.16546 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00021 102 2S 0.00001 0.00000 -0.00014 0.00020 0.00213 103 13 H 1S 0.00000 0.00000 -0.00005 -0.00046 -0.00766 104 2S -0.00014 -0.00005 0.00003 -0.00741 -0.02222 105 14 H 1S 0.00020 -0.00046 -0.00741 0.00000 0.00047 106 2S 0.00213 -0.00766 -0.02222 0.00047 0.00576 101 102 103 104 105 101 12 H 1S 0.21637 102 2S 0.11352 0.15730 103 13 H 1S -0.00001 -0.00064 0.21525 104 2S -0.00067 -0.00284 0.11366 0.15702 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00091 0.21337 106 2S 0.00000 0.00003 -0.00119 -0.00488 0.11382 106 106 2S 0.16546 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75979 4 2PY 0.73306 5 2PZ 0.57773 6 3S 0.50231 7 3PX 0.20187 8 3PY 0.20061 9 3PZ 0.43062 10 4XX 0.01006 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01195 14 4XZ 0.00384 15 4YZ 0.00534 16 2 C 1S 1.99184 17 2S 0.70864 18 2PX 0.75979 19 2PY 0.73306 20 2PZ 0.57773 21 3S 0.50231 22 3PX 0.20187 23 3PY 0.20061 24 3PZ 0.43062 25 4XX 0.01006 26 4YY 0.00173 27 4ZZ -0.02346 28 4XY 0.01195 29 4XZ 0.00384 30 4YZ 0.00534 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74278 34 2PY 0.73833 35 2PZ 0.56638 36 3S 0.53290 37 3PX 0.18345 38 3PY 0.23507 39 3PZ 0.41585 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99208 47 2S 0.68029 48 2PX 0.70623 49 2PY 0.69361 50 2PZ 0.71190 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25607 54 3PZ 0.33248 55 4XX 0.00163 56 4YY -0.00284 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00562 60 4YZ 0.00492 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70623 64 2PY 0.69361 65 2PZ 0.71190 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25607 69 3PZ 0.33248 70 4XX 0.00163 71 4YY -0.00284 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00562 75 4YZ 0.00492 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74278 79 2PY 0.73833 80 2PZ 0.56638 81 3S 0.53290 82 3PX 0.18345 83 3PY 0.23507 84 3PZ 0.41585 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.53050 98 2S 0.32996 99 11 H 1S 0.52575 100 2S 0.32474 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.53050 104 2S 0.32996 105 14 H 1S 0.52575 106 2S 0.32474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826533 0.435945 -0.032209 -0.027376 -0.035413 0.665140 2 C 0.435945 4.826533 0.665140 -0.035413 -0.027376 -0.032209 3 C -0.032209 0.665140 4.934188 0.371959 -0.028043 -0.039829 4 C -0.027376 -0.035413 0.371959 5.031068 0.372898 -0.028043 5 C -0.035413 -0.027376 -0.028043 0.372898 5.031068 0.371959 6 C 0.665140 -0.032209 -0.039829 -0.028043 0.371959 4.934188 7 H 0.361584 -0.047884 0.005828 -0.000093 0.006482 -0.050023 8 H -0.047884 0.361584 -0.050023 0.006482 -0.000093 0.005828 9 H 0.005070 -0.035830 0.361435 -0.051534 0.003778 0.000277 10 H 0.000777 0.003138 -0.029607 0.364913 -0.032903 0.003796 11 H -0.007363 0.003804 0.001467 -0.036884 0.359889 -0.041258 12 H -0.035830 0.005070 0.000277 0.003778 -0.051534 0.361435 13 H 0.003138 0.000777 0.003796 -0.032903 0.364913 -0.029607 14 H 0.003804 -0.007363 -0.041258 0.359889 -0.036884 0.001467 7 8 9 10 11 12 1 C 0.361584 -0.047884 0.005070 0.000777 -0.007363 -0.035830 2 C -0.047884 0.361584 -0.035830 0.003138 0.003804 0.005070 3 C 0.005828 -0.050023 0.361435 -0.029607 0.001467 0.000277 4 C -0.000093 0.006482 -0.051534 0.364913 -0.036884 0.003778 5 C 0.006482 -0.000093 0.003778 -0.032903 0.359889 -0.051534 6 C -0.050023 0.005828 0.000277 0.003796 -0.041258 0.361435 7 H 0.614991 -0.005104 -0.000167 0.000009 -0.000178 -0.008027 8 H -0.005104 0.614991 -0.008027 -0.000148 0.000007 -0.000167 9 H -0.000167 -0.008027 0.600707 -0.004158 0.000035 0.000013 10 H 0.000009 -0.000148 -0.004158 0.599598 -0.006989 -0.000140 11 H -0.000178 0.000007 0.000035 -0.006989 0.606477 0.002540 12 H -0.008027 -0.000167 0.000013 -0.000140 0.002540 0.600707 13 H -0.000148 0.000009 -0.000140 -0.000074 -0.037751 -0.004158 14 H 0.000007 -0.000178 0.002540 -0.037751 0.006696 0.000035 13 14 1 C 0.003138 0.003804 2 C 0.000777 -0.007363 3 C 0.003796 -0.041258 4 C -0.032903 0.359889 5 C 0.364913 -0.036884 6 C -0.029607 0.001467 7 H -0.000148 0.000007 8 H 0.000009 -0.000178 9 H -0.000140 0.002540 10 H -0.000074 -0.037751 11 H -0.037751 0.006696 12 H -0.004158 0.000035 13 H 0.599598 -0.006989 14 H -0.006989 0.606477 Mulliken charges: 1 1 C -0.115917 2 C -0.115917 3 C -0.123120 4 C -0.298740 5 C -0.298740 6 C -0.123120 7 H 0.122724 8 H 0.122724 9 H 0.126003 10 H 0.139539 11 H 0.149509 12 H 0.126003 13 H 0.139539 14 H 0.149509 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006808 2 C 0.006808 3 C 0.002883 4 C -0.009691 5 C -0.009691 6 C 0.002883 Electronic spatial extent (au): = 508.2733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3778 Y= 0.0000 Z= 0.0000 Tot= 0.3778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2384 YY= -34.5690 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5500 YY= 1.2194 ZZ= -2.7694 XY= 0.0000 XZ= 0.0000 YZ= -0.4005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8061 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2158 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6615 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6660 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9257 YYYY= -295.4756 ZZZZ= -60.8117 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1324 ZZZX= 0.0000 ZZZY= 1.8240 XXYY= -102.1106 XXZZ= -65.2241 YYZZ= -67.0440 XXYZ= -2.9986 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185566756611D+02 E-N=-9.769028088046D+02 KE= 2.310702777529D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184926 15.882063 2 O -10.184723 15.887382 3 O -10.181281 15.879026 4 O -10.181276 15.879187 5 O -10.178739 15.878824 6 O -10.178423 15.886177 7 O -0.830300 1.419656 8 O -0.734818 1.480467 9 O -0.734337 1.570653 10 O -0.612581 1.422452 11 O -0.582388 1.404169 12 O -0.500394 0.933239 13 O -0.482825 1.204859 14 O -0.437450 1.017376 15 O -0.414282 1.375260 16 O -0.409557 1.201301 17 O -0.385813 1.195959 18 O -0.364717 1.090140 19 O -0.328119 1.372587 20 O -0.313209 1.333398 21 O -0.299453 1.035112 22 O -0.205534 1.185855 23 V -0.017099 1.275008 24 V 0.087438 1.264404 25 V 0.097602 0.949200 26 V 0.139784 0.930290 27 V 0.141194 1.058624 28 V 0.153433 0.988391 29 V 0.168561 1.270857 30 V 0.173872 1.208756 31 V 0.194524 1.184255 32 V 0.212176 1.077840 33 V 0.234549 1.426705 34 V 0.256401 1.641522 35 V 0.269833 1.467060 36 V 0.342138 1.413716 37 V 0.408962 1.817356 38 V 0.482469 1.628969 39 V 0.487831 1.517299 40 V 0.530941 1.953038 41 V 0.552145 1.763371 42 V 0.582370 1.939071 43 V 0.586185 2.105914 44 V 0.601620 2.225227 45 V 0.608767 2.045169 46 V 0.637385 2.141044 47 V 0.643082 2.560793 48 V 0.648370 1.998355 49 V 0.661953 2.269232 50 V 0.724472 2.229355 51 V 0.734614 2.176178 52 V 0.765705 2.541568 53 V 0.833991 2.578875 54 V 0.850270 2.670972 55 V 0.851710 2.756101 56 V 0.865260 2.638826 57 V 0.876705 2.647846 58 V 0.909491 2.725515 59 V 0.912494 2.524788 60 V 0.943331 2.608214 61 V 0.952752 2.654481 62 V 0.965006 2.506394 63 V 1.063427 2.192802 64 V 1.066518 2.232494 65 V 1.086131 2.133550 66 V 1.166709 2.259604 67 V 1.250671 2.325639 68 V 1.345483 2.444073 69 V 1.385831 2.441857 70 V 1.410884 2.481041 71 V 1.508589 2.637443 72 V 1.517417 2.712525 73 V 1.579179 2.734353 74 V 1.598290 2.740337 75 V 1.703916 2.741886 76 V 1.727496 3.076439 77 V 1.852851 3.098234 78 V 1.861082 3.120859 79 V 1.901949 3.181445 80 V 1.933650 3.448408 81 V 1.943515 3.337561 82 V 2.007184 3.402897 83 V 2.036432 3.319055 84 V 2.054977 3.426072 85 V 2.181324 3.483577 86 V 2.187767 3.599851 87 V 2.226526 3.577670 88 V 2.238292 3.487710 89 V 2.327995 3.649339 90 V 2.383221 3.764768 91 V 2.389578 3.743424 92 V 2.520231 3.898898 93 V 2.530332 4.099808 94 V 2.559984 3.895471 95 V 2.609181 4.085072 96 V 2.679284 4.302006 97 V 2.691828 4.552213 98 V 2.744416 4.443185 99 V 2.946019 4.824717 100 V 3.174991 4.902677 101 V 4.099161 10.157254 102 V 4.160984 10.201505 103 V 4.172041 10.226219 104 V 4.373235 10.217757 105 V 4.386640 10.231230 106 V 4.602483 10.324307 Total kinetic energy from orbitals= 2.310702777529D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RB3LYP|6-31G(d)|C6H8|JH6415|06-Feb -2018|0||# opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integral=g rid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.70023698 79,-0.3290104302,0.0380077032|C,-0.7002375117,-1.7769632534,-0.1989467 443|C,-1.8467508191,-2.4764929279,-0.173061882|C,-3.1558403493,-1.7892 069557,0.1445836049|C,-3.1558399692,-0.316765129,-0.3055215623|C,-1.84 67498512,0.370519991,0.012123347|H,0.2504988388,0.1685448404,0.2162261 542|H,0.2504979123,-2.2745191434,-0.3771656145|H,-1.8446510799,-3.5550 816969,-0.3149856652|H,-3.9974026037,-2.3207445243,-0.315041972|H,-3.3 221596617,-0.2640029246,-1.3952737506|H,-1.8446493472,1.4491087586,0.1 540471295|H,-3.9974016745,0.2147729878,0.1541043856|H,-3.3221595958,-1 .8419690524,1.2343358664||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4 189119|RMSD=9.906e-009|RMSF=2.948e-006|Dipole=-0.148641,0.,0.|Quadrupo le=1.1523731,0.8935616,-2.0459347,0.,-0.0000006,0.3564891|PG=C01 [X(C6 H8)]||@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 5 minutes 36.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 11:00:22 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 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=-5,75=-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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Cyclohexadiene Optimised B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7002369879,-0.3290104302,0.0380077032 C,0,-0.7002375117,-1.7769632534,-0.1989467443 C,0,-1.8467508191,-2.4764929279,-0.173061882 C,0,-3.1558403493,-1.7892069557,0.1445836049 C,0,-3.1558399692,-0.316765129,-0.3055215623 C,0,-1.8467498512,0.370519991,0.012123347 H,0,0.2504988388,0.1685448404,0.2162261542 H,0,0.2504979123,-2.2745191434,-0.3771656145 H,0,-1.8446510799,-3.5550816969,-0.3149856652 H,0,-3.9974026037,-2.3207445243,-0.315041972 H,0,-3.3221596617,-0.2640029246,-1.3952737506 H,0,-1.8446493472,1.4491087586,0.1540471295 H,0,-3.9974016745,0.2147729878,0.1541043856 H,0,-3.3221595958,-1.8419690524,1.2343358664 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3433 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0879 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5397 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0964 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.1036 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5123 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1036 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7171 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5463 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.7264 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7171 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.5463 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7264 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4112 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.8061 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 118.6632 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.9141 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 110.859 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 108.429 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.9431 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.5346 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.9679 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9141 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.5346 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.9431 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 108.429 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 110.859 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.9679 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4112 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.8061 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.6632 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -13.7779 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 167.3736 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 167.3736 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -11.4749 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.9333 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -177.9063 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 176.8901 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.917 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.9333 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -177.9063 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 176.8901 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.917 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 30.0504 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 153.1929 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -90.8768 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) -153.8913 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -30.7488 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 85.1815 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -42.1657 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 78.1186 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -165.8248 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -165.8248 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -45.5405 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 70.516 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 78.1186 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -161.5971 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) -45.5405 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) 30.0504 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) -153.8913 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -90.8768 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 85.1815 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 153.1929 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -30.7488 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700237 -0.329010 0.038008 2 6 0 -0.700238 -1.776963 -0.198947 3 6 0 -1.846751 -2.476493 -0.173062 4 6 0 -3.155840 -1.789207 0.144584 5 6 0 -3.155840 -0.316765 -0.305522 6 6 0 -1.846750 0.370520 0.012123 7 1 0 0.250499 0.168545 0.216226 8 1 0 0.250498 -2.274519 -0.377166 9 1 0 -1.844651 -3.555082 -0.314986 10 1 0 -3.997403 -2.320745 -0.315042 11 1 0 -3.322160 -0.264003 -1.395274 12 1 0 -1.844649 1.449109 0.154047 13 1 0 -3.997402 0.214773 0.154104 14 1 0 -3.322160 -1.841969 1.234336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467213 0.000000 3 C 2.443507 1.343318 0.000000 4 C 2.858937 2.479546 1.512275 0.000000 5 C 2.479546 2.858937 2.528969 1.539701 0.000000 6 C 1.343318 2.443507 2.853029 2.528969 1.512275 7 H 1.087760 2.204829 3.397974 3.929513 3.480070 8 H 2.204829 1.087760 2.116815 3.480070 3.929513 9 H 3.441195 2.117747 1.087888 2.246939 3.493709 10 H 3.868197 3.343722 2.160953 1.096364 2.173534 11 H 2.988813 3.254954 2.926729 2.173723 1.103633 12 H 2.117747 3.441195 3.939207 3.493709 2.246939 13 H 3.343722 3.868197 3.460527 2.173534 1.096364 14 H 3.254954 2.988813 2.135467 1.103633 2.173723 6 7 8 9 10 6 C 0.000000 7 H 2.116815 0.000000 8 H 3.397974 2.514095 0.000000 9 H 3.939207 4.305489 2.456289 0.000000 10 H 3.460527 4.952118 4.248606 2.481517 0.000000 11 H 2.135467 3.943085 4.224050 3.765801 2.419306 12 H 1.087888 2.456289 4.305489 5.026123 4.366484 13 H 2.160953 4.248606 4.952118 4.366484 2.578555 14 H 2.926729 4.224050 3.943085 2.741931 1.756631 11 12 13 14 11 H 0.000000 12 H 2.741931 0.000000 13 H 1.756631 2.481517 0.000000 14 H 3.066729 3.765801 2.419306 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260248 -0.726189 0.104061 2 6 0 -1.260248 0.726189 -0.104061 3 6 0 -0.113735 1.425066 -0.064275 4 6 0 1.195355 0.731601 0.239644 5 6 0 1.195355 -0.731601 -0.239644 6 6 0 -0.113735 -1.425066 0.064275 7 1 0 -2.210984 -1.227189 0.272354 8 1 0 -2.210984 1.227189 -0.272354 9 1 0 -0.115835 2.506263 -0.184729 10 1 0 2.036917 1.272171 -0.209324 11 1 0 1.361674 -0.762689 -1.330230 12 1 0 -0.115835 -2.506263 0.184729 13 1 0 2.036917 -1.272171 0.209324 14 1 0 1.361674 0.762689 1.330230 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546199 5.0409023 2.6737068 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.381523976918 -1.372297622848 0.196647517600 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 -2.381523976918 -1.372297622848 0.196647517600 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 -2.381523976918 -1.372297622848 0.196647517600 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.381523976918 -1.372297622848 0.196647517600 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.381523968155 1.372297637615 -0.196647517792 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 -2.381523968155 1.372297637615 -0.196647517792 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 -2.381523968155 1.372297637615 -0.196647517792 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.381523968155 1.372297637615 -0.196647517792 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.214928225033 2.692984192938 -0.121462999201 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.214928225033 2.692984192938 -0.121462999201 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.214928225033 2.692984192938 -0.121462999201 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.214928225033 2.692984192938 -0.121462999201 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.258893021858 1.382526363808 0.452861437172 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.258893021858 1.382526363808 0.452861437172 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.258893021858 1.382526363808 0.452861437172 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.258893021858 1.382526363808 0.452861437172 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.258893013212 -1.382526377718 -0.452861437190 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.258893013212 -1.382526377718 -0.452861437190 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.258893013212 -1.382526377718 -0.452861437190 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.258893013212 -1.382526377718 -0.452861437190 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.214928242016 -2.692984191866 0.121462999407 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -0.214928242016 -2.692984191866 0.121462999407 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -0.214928242016 -2.692984191866 0.121462999407 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.214928242016 -2.692984191866 0.121462999407 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.178153936651 -2.319050758468 0.514673668799 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.178153936651 -2.319050758468 0.514673668799 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.178153921871 2.319050784929 -0.514673668494 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.178153921871 2.319050784929 -0.514673668494 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.218896873319 4.736150451866 -0.349087554348 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.218896873319 4.736150451866 -0.349087554348 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 3.849214690804 2.404055646358 -0.395565359951 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 3.849214690804 2.404055646358 -0.395565359951 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.573191260352 -1.441273784717 -2.513769853045 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.573191260352 -1.441273784717 -2.513769853045 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.218896902890 -4.736150450782 0.349087554808 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.218896902890 -4.736150450782 0.349087554808 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.849214675621 -2.404055670677 0.395565359386 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.849214675621 -2.404055670677 0.395565359386 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.573191270265 1.441273769920 2.513769852871 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 2.573191270265 1.441273769920 2.513769852871 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5566756611 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Cyclohexadiene Optimised B3LYP.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=17066918. 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) = -233.418911864 A.U. after 1 cycles NFock= 1 Conv=0.53D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.14D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.05D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.15D-14 3.47D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18493 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83030 -0.73482 -0.73434 -0.61258 Alpha occ. eigenvalues -- -0.58239 -0.50039 -0.48282 -0.43745 -0.41428 Alpha occ. eigenvalues -- -0.40956 -0.38581 -0.36472 -0.32812 -0.31321 Alpha occ. eigenvalues -- -0.29945 -0.20553 Alpha virt. eigenvalues -- -0.01710 0.08744 0.09760 0.13978 0.14119 Alpha virt. eigenvalues -- 0.15343 0.16856 0.17387 0.19452 0.21218 Alpha virt. eigenvalues -- 0.23455 0.25640 0.26983 0.34214 0.40896 Alpha virt. eigenvalues -- 0.48247 0.48783 0.53094 0.55215 0.58237 Alpha virt. eigenvalues -- 0.58619 0.60162 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64837 0.66195 0.72447 0.73461 0.76571 Alpha virt. eigenvalues -- 0.83399 0.85027 0.85171 0.86526 0.87670 Alpha virt. eigenvalues -- 0.90949 0.91249 0.94333 0.95275 0.96501 Alpha virt. eigenvalues -- 1.06343 1.06652 1.08613 1.16671 1.25067 Alpha virt. eigenvalues -- 1.34548 1.38583 1.41088 1.50859 1.51742 Alpha virt. eigenvalues -- 1.57918 1.59829 1.70392 1.72750 1.85285 Alpha virt. eigenvalues -- 1.86108 1.90195 1.93365 1.94351 2.00718 Alpha virt. eigenvalues -- 2.03643 2.05498 2.18132 2.18777 2.22653 Alpha virt. eigenvalues -- 2.23829 2.32800 2.38322 2.38958 2.52023 Alpha virt. eigenvalues -- 2.53033 2.55998 2.60918 2.67928 2.69183 Alpha virt. eigenvalues -- 2.74442 2.94602 3.17499 4.09916 4.16098 Alpha virt. eigenvalues -- 4.17204 4.37323 4.38664 4.60248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18493 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 -0.00183 0.11366 -0.10144 0.69263 2 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 3 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 4 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 5 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 6 3S 0.00037 0.00226 0.00254 -0.00300 -0.00823 7 3PX 0.00016 0.00101 0.00165 -0.00203 -0.00130 8 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 9 3PZ 0.00002 -0.00014 -0.00023 0.00018 0.00014 10 4XX 0.00000 -0.00005 -0.00123 0.00113 -0.00652 11 4YY 0.00001 0.00000 -0.00129 0.00113 -0.00680 12 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 13 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 14 4XZ -0.00001 0.00003 0.00000 0.00001 -0.00004 15 4YZ -0.00001 0.00002 0.00001 -0.00001 0.00003 16 2 C 1S 0.00112 0.00183 0.11366 0.10144 0.69263 17 2S -0.00011 0.00020 0.00516 0.00470 0.03442 18 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 19 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 20 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 21 3S 0.00037 -0.00226 0.00254 0.00300 -0.00823 22 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 23 3PY 0.00034 0.00138 0.00028 0.00033 -0.00074 24 3PZ -0.00002 -0.00014 0.00023 0.00018 -0.00014 25 4XX 0.00000 0.00005 -0.00123 -0.00113 -0.00652 26 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 27 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 28 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 29 4XZ 0.00001 0.00003 0.00000 0.00001 0.00004 30 4YZ -0.00001 -0.00002 0.00001 0.00001 0.00003 31 3 C 1S 0.02265 0.02473 0.69233 0.69416 -0.11401 32 2S 0.00084 0.00112 0.03444 0.03454 -0.00614 33 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 34 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 35 2PZ -0.00001 -0.00003 0.00002 0.00005 -0.00002 36 3S 0.00313 0.00424 -0.01049 -0.01073 0.00523 37 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 38 3PY -0.00130 -0.00170 0.00187 0.00162 -0.00154 39 3PZ 0.00036 0.00042 -0.00038 -0.00025 0.00013 40 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 41 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 42 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 43 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 44 4XZ -0.00003 -0.00006 0.00001 0.00003 -0.00002 45 4YZ 0.00005 -0.00004 -0.00001 -0.00002 -0.00001 46 4 C 1S 0.70174 0.70184 -0.02274 -0.02487 0.00256 47 2S 0.03531 0.03572 -0.00137 -0.00124 0.00008 48 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 49 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 50 2PZ 0.00004 -0.00003 0.00000 0.00012 -0.00002 51 3S -0.01091 -0.01837 0.00280 0.00302 -0.00067 52 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 53 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 54 3PZ -0.00020 0.00101 0.00014 -0.00065 0.00015 55 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 56 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 57 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 58 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 59 4XZ -0.00003 -0.00006 -0.00006 -0.00004 0.00003 60 4YZ -0.00012 0.00003 0.00006 0.00002 -0.00002 61 5 C 1S 0.70174 -0.70184 -0.02274 0.02487 0.00256 62 2S 0.03531 -0.03572 -0.00137 0.00124 0.00008 63 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 64 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 65 2PZ -0.00004 -0.00003 0.00000 0.00012 0.00002 66 3S -0.01091 0.01837 0.00280 -0.00302 -0.00067 67 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 68 3PY 0.00112 0.00207 -0.00003 0.00056 0.00004 69 3PZ 0.00020 0.00101 -0.00014 -0.00065 -0.00015 70 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 71 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 72 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 73 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 74 4XZ 0.00003 -0.00006 0.00006 -0.00004 -0.00003 75 4YZ -0.00012 -0.00003 0.00006 -0.00002 -0.00002 76 6 C 1S 0.02265 -0.02473 0.69234 -0.69416 -0.11401 77 2S 0.00084 -0.00112 0.03444 -0.03454 -0.00614 78 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 79 2PY -0.00013 -0.00001 0.00011 -0.00011 -0.00021 80 2PZ 0.00001 -0.00003 -0.00002 0.00005 0.00002 81 3S 0.00313 -0.00424 -0.01049 0.01073 0.00523 82 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 83 3PY 0.00130 -0.00170 -0.00187 0.00162 0.00154 84 3PZ -0.00036 0.00042 0.00038 -0.00025 -0.00013 85 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 86 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 87 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 88 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 89 4XZ 0.00003 -0.00006 -0.00001 0.00003 0.00002 90 4YZ 0.00005 0.00004 -0.00001 0.00002 -0.00001 91 7 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 92 2S 0.00013 0.00033 0.00051 -0.00042 0.00116 93 8 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 94 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 95 9 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 96 2S 0.00037 0.00020 0.00095 0.00109 0.00009 97 10 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 98 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 99 11 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 100 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 101 12 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 102 2S 0.00037 -0.00020 0.00095 -0.00109 0.00009 103 13 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 104 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 105 14 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 106 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17842 -0.83030 -0.73482 -0.73434 -0.61258 1 1 C 1S 0.69477 -0.09472 0.10588 0.07315 -0.07804 2 2S 0.03505 0.18078 -0.20689 -0.14545 0.15890 3 2PX 0.00018 0.05349 0.00090 -0.06342 0.00988 4 2PY 0.00030 0.02014 -0.03759 0.08558 -0.09620 5 2PZ -0.00005 -0.00798 0.00637 -0.00081 0.01613 6 3S -0.01718 0.11810 -0.15156 -0.09248 0.11542 7 3PX -0.00371 0.00463 0.00865 0.01138 -0.02713 8 3PY -0.00300 0.00393 -0.00713 0.02163 -0.03018 9 3PZ 0.00070 -0.00060 0.00036 -0.00230 0.00818 10 4XX -0.00623 0.00269 0.00132 -0.00646 0.00334 11 4YY -0.00607 0.00294 -0.00518 0.00708 -0.00683 12 4ZZ -0.00651 -0.01015 0.01031 0.00654 -0.00636 13 4XY -0.00015 -0.00048 -0.00095 0.00506 0.00048 14 4XZ 0.00001 -0.00140 0.00130 0.00131 -0.00073 15 4YZ -0.00008 -0.00181 0.00266 -0.00033 0.00010 16 2 C 1S -0.69477 -0.09472 0.10588 -0.07315 0.07804 17 2S -0.03505 0.18078 -0.20689 0.14545 -0.15890 18 2PX -0.00018 0.05349 0.00090 0.06342 -0.00988 19 2PY 0.00030 -0.02014 0.03759 0.08558 -0.09620 20 2PZ -0.00005 0.00798 -0.00637 -0.00081 0.01613 21 3S 0.01718 0.11810 -0.15156 0.09248 -0.11542 22 3PX 0.00371 0.00463 0.00865 -0.01138 0.02713 23 3PY -0.00300 -0.00393 0.00713 0.02163 -0.03018 24 3PZ 0.00070 0.00060 -0.00036 -0.00230 0.00818 25 4XX 0.00623 0.00269 0.00132 0.00646 -0.00334 26 4YY 0.00607 0.00294 -0.00518 -0.00708 0.00683 27 4ZZ 0.00651 -0.01015 0.01031 -0.00654 0.00636 28 4XY -0.00015 0.00048 0.00095 0.00506 0.00048 29 4XZ 0.00001 0.00140 -0.00130 0.00131 -0.00073 30 4YZ 0.00008 -0.00181 0.00266 0.00033 -0.00010 31 3 C 1S 0.10180 -0.09272 0.01519 -0.12679 0.01449 32 2S 0.00550 0.17664 -0.02993 0.24688 -0.02809 33 2PX -0.00015 -0.01119 0.10978 -0.02206 0.16969 34 2PY -0.00014 -0.05461 0.01063 -0.02039 0.00573 35 2PZ -0.00001 0.00628 0.01060 0.00577 0.03163 36 3S -0.00799 0.11313 -0.02380 0.19779 -0.04087 37 3PX 0.00095 0.00119 0.01982 0.00003 0.04194 38 3PY 0.00296 -0.00356 0.00227 0.00034 0.00747 39 3PZ -0.00020 0.00043 0.00184 0.00085 0.00807 40 4XX -0.00065 0.00303 0.00195 0.00255 0.00213 41 4YY -0.00076 0.00222 -0.00019 0.00092 -0.00025 42 4ZZ -0.00087 -0.00972 0.00191 -0.01192 0.00209 43 4XY 0.00005 0.00075 -0.00968 0.00131 -0.00816 44 4XZ 0.00003 0.00182 0.00154 0.00233 0.00231 45 4YZ -0.00001 -0.00156 -0.00077 -0.00205 -0.00181 46 4 C 1S -0.00186 -0.08894 -0.11096 -0.06273 -0.10245 47 2S -0.00027 0.16567 0.21508 0.12108 0.20646 48 2PX -0.00004 -0.03692 0.02490 -0.04251 0.01911 49 2PY 0.00000 -0.01986 -0.04045 0.06396 0.09803 50 2PZ 0.00001 -0.01380 -0.01050 -0.00032 0.04010 51 3S 0.00313 0.13094 0.18365 0.10491 0.20503 52 3PX -0.00096 -0.00842 0.01144 -0.00690 0.00977 53 3PY -0.00038 -0.00474 -0.00567 0.01381 0.03516 54 3PZ -0.00051 0.00131 -0.00140 0.00217 0.01680 55 4XX -0.00009 0.00171 -0.00510 0.00599 0.00011 56 4YY -0.00005 0.00109 0.00325 -0.00634 -0.01019 57 4ZZ -0.00003 -0.00287 0.00019 -0.00082 0.00339 58 4XY 0.00000 -0.00029 0.00218 -0.00385 0.00312 59 4XZ 0.00002 0.00126 -0.00145 0.00135 -0.00163 60 4YZ 0.00004 0.00108 0.00194 -0.00304 -0.00532 61 5 C 1S 0.00186 -0.08894 -0.11096 0.06273 0.10245 62 2S 0.00027 0.16567 0.21508 -0.12108 -0.20646 63 2PX 0.00004 -0.03692 0.02490 0.04251 -0.01911 64 2PY 0.00000 0.01986 0.04045 0.06396 0.09803 65 2PZ 0.00001 0.01380 0.01050 -0.00032 0.04010 66 3S -0.00313 0.13094 0.18365 -0.10491 -0.20503 67 3PX 0.00096 -0.00842 0.01144 0.00690 -0.00977 68 3PY -0.00038 0.00474 0.00567 0.01381 0.03516 69 3PZ -0.00051 -0.00131 0.00140 0.00217 0.01680 70 4XX 0.00009 0.00171 -0.00510 -0.00599 -0.00011 71 4YY 0.00005 0.00109 0.00325 0.00634 0.01019 72 4ZZ 0.00003 -0.00287 0.00019 0.00082 -0.00339 73 4XY 0.00000 0.00029 -0.00218 -0.00385 0.00312 74 4XZ 0.00002 -0.00126 0.00145 0.00135 -0.00163 75 4YZ -0.00004 0.00108 0.00194 0.00304 0.00532 76 6 C 1S -0.10180 -0.09272 0.01519 0.12679 -0.01449 77 2S -0.00550 0.17664 -0.02993 -0.24688 0.02809 78 2PX 0.00015 -0.01119 0.10978 0.02206 -0.16969 79 2PY -0.00014 0.05461 -0.01063 -0.02039 0.00573 80 2PZ -0.00001 -0.00628 -0.01060 0.00577 0.03163 81 3S 0.00799 0.11313 -0.02380 -0.19779 0.04087 82 3PX -0.00095 0.00119 0.01982 -0.00003 -0.04194 83 3PY 0.00296 0.00356 -0.00227 0.00034 0.00747 84 3PZ -0.00020 -0.00043 -0.00184 0.00085 0.00807 85 4XX 0.00065 0.00303 0.00195 -0.00255 -0.00213 86 4YY 0.00076 0.00222 -0.00019 -0.00092 0.00025 87 4ZZ 0.00087 -0.00972 0.00191 0.01192 -0.00209 88 4XY 0.00005 -0.00075 0.00968 0.00131 -0.00816 89 4XZ 0.00003 -0.00182 -0.00154 0.00233 0.00231 90 4YZ 0.00001 -0.00156 -0.00077 0.00205 0.00181 91 7 H 1S -0.00029 0.03726 -0.06326 -0.04174 0.07658 92 2S 0.00046 0.00411 -0.01426 -0.00203 0.02253 93 8 H 1S 0.00029 0.03726 -0.06326 0.04174 -0.07658 94 2S -0.00046 0.00411 -0.01426 0.00203 -0.02253 95 9 H 1S -0.00006 0.03672 -0.00650 0.07585 -0.00979 96 2S -0.00021 0.00377 -0.00150 0.01736 -0.00453 97 10 H 1S -0.00007 0.04002 0.07235 0.03993 0.09785 98 2S -0.00016 0.00578 0.01531 0.00891 0.03809 99 11 H 1S 0.00009 0.04332 0.06718 -0.03749 -0.09614 100 2S -0.00010 0.00153 0.01503 -0.00567 -0.03500 101 12 H 1S 0.00006 0.03672 -0.00650 -0.07585 0.00979 102 2S 0.00021 0.00377 -0.00150 -0.01736 0.00453 103 13 H 1S 0.00007 0.04002 0.07235 -0.03993 -0.09785 104 2S 0.00016 0.00578 0.01531 -0.00891 -0.03809 105 14 H 1S -0.00009 0.04332 0.06718 0.03749 0.09614 106 2S 0.00010 0.00153 0.01503 0.00567 0.03500 11 12 13 14 15 O O O O O Eigenvalues -- -0.58239 -0.50039 -0.48282 -0.43745 -0.41428 1 1 C 1S 0.05787 -0.00560 0.06298 -0.02964 0.00779 2 2S -0.11981 0.01182 -0.13235 0.05837 -0.01356 3 2PX 0.13459 -0.19486 0.08088 -0.10976 -0.15814 4 2PY -0.14376 -0.10994 0.06822 -0.02104 0.22255 5 2PZ 0.00802 0.02662 -0.00179 0.07395 -0.02813 6 3S -0.09809 0.01757 -0.11924 0.09693 -0.01672 7 3PX 0.05081 -0.06871 0.05139 -0.02025 -0.06038 8 3PY -0.03556 -0.03500 0.02467 -0.00015 0.08068 9 3PZ 0.00030 0.00775 0.00010 0.03209 -0.01110 10 4XX 0.00362 0.00226 -0.00445 0.00392 -0.00124 11 4YY -0.00408 0.00214 0.00884 -0.00341 0.00362 12 4ZZ 0.00435 0.00015 0.00409 -0.00326 0.00103 13 4XY -0.00691 -0.00126 -0.00955 0.01038 0.00194 14 4XZ 0.00088 -0.00036 0.00405 0.00108 -0.00079 15 4YZ 0.00282 -0.00093 0.00018 0.00044 -0.00071 16 2 C 1S 0.05787 -0.00560 -0.06298 0.02964 0.00779 17 2S -0.11981 0.01182 0.13235 -0.05837 -0.01356 18 2PX 0.13459 -0.19486 -0.08088 0.10976 -0.15814 19 2PY 0.14376 0.10994 0.06822 -0.02104 -0.22255 20 2PZ -0.00802 -0.02662 -0.00179 0.07395 0.02813 21 3S -0.09809 0.01757 0.11924 -0.09693 -0.01672 22 3PX 0.05081 -0.06871 -0.05139 0.02025 -0.06038 23 3PY 0.03556 0.03500 0.02467 -0.00015 -0.08068 24 3PZ -0.00030 -0.00775 0.00010 0.03209 0.01110 25 4XX 0.00362 0.00226 0.00445 -0.00392 -0.00124 26 4YY -0.00408 0.00214 -0.00884 0.00341 0.00362 27 4ZZ 0.00435 0.00015 -0.00409 0.00326 0.00103 28 4XY 0.00691 0.00126 -0.00955 0.01038 -0.00194 29 4XZ -0.00088 0.00036 0.00405 0.00108 0.00079 30 4YZ 0.00282 -0.00093 -0.00018 -0.00044 -0.00071 31 3 C 1S -0.10330 -0.00586 0.05685 -0.03451 -0.00301 32 2S 0.21139 0.01185 -0.11853 0.07088 0.00600 33 2PX -0.00130 -0.00201 -0.08357 -0.03737 0.27040 34 2PY 0.07477 0.20787 -0.10829 0.03177 0.04614 35 2PZ -0.00628 -0.02122 0.04345 0.07501 0.05633 36 3S 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0.75108 0.44638 1.00280 26 4YY -0.99188 -0.60432 0.59838 0.35781 1.16251 27 4ZZ -1.07977 -0.55320 0.67296 0.29694 0.90419 28 4XY 0.00406 0.05635 0.08099 0.12157 0.10932 29 4XZ -0.00989 -0.00127 0.00351 0.01642 -0.01256 30 4YZ -0.02028 0.02237 0.02343 0.01154 -0.02992 31 3 C 1S -0.15431 -0.29763 -0.15014 -0.26762 -0.04992 32 2S 1.08333 1.85271 0.85691 1.52963 0.18191 33 2PX -0.09419 -0.00882 0.16071 0.03695 0.17078 34 2PY -0.06784 0.04937 0.06611 0.14311 0.07329 35 2PZ 0.00089 -0.01148 0.00391 -0.01660 0.01550 36 3S 0.22245 0.87064 0.68212 1.81904 0.47890 37 3PX 0.00202 -0.00413 -0.24103 0.06706 -0.25762 38 3PY 0.02922 -0.03296 -0.14481 -0.44757 -0.17133 39 3PZ 0.01190 0.00615 0.02046 0.08161 -0.02369 40 4XX -0.52926 -1.15409 -0.59281 -1.26207 -0.25497 41 4YY -0.60166 -1.15790 -0.61123 -1.03243 -0.19082 42 4ZZ -0.59648 -1.15496 -0.55044 -1.00186 -0.15761 43 4XY 0.04317 -0.03133 -0.15131 -0.00857 -0.14814 44 4XZ 0.00964 -0.00204 0.02210 -0.02877 0.01502 45 4YZ -0.00283 0.00711 -0.03442 0.01928 0.00298 46 4 C 1S -0.09199 -0.10198 -0.27302 0.21538 -0.24996 47 2S 0.56364 0.45038 1.48941 -1.14865 1.36346 48 2PX -0.04826 -0.04792 0.01423 -0.08876 0.02109 49 2PY -0.00805 0.06550 -0.01957 0.02442 0.06177 50 2PZ -0.00274 -0.02217 -0.01153 -0.00908 0.02080 51 3S 0.30188 0.59180 1.05810 -1.36779 1.65974 52 3PX 0.09413 0.02913 0.00754 0.27226 0.00204 53 3PY 0.08623 -0.16011 0.09273 -0.05050 -0.12186 54 3PZ -0.07181 0.04382 0.03898 -0.06527 -0.01076 55 4XX -0.32029 -0.24235 -1.00314 0.93031 -0.91211 56 4YY -0.31059 -0.37268 -0.91085 0.77926 -1.07326 57 4ZZ -0.35914 -0.38360 -1.05703 0.78609 -0.94061 58 4XY -0.04585 -0.07329 -0.02999 -0.10513 0.00159 59 4XZ 0.01897 0.03487 0.02538 0.04732 0.00441 60 4YZ 0.00737 -0.03443 0.03368 -0.07510 -0.06826 61 5 C 1S -0.09199 0.10198 -0.27302 0.21538 0.24996 62 2S 0.56364 -0.45038 1.48941 -1.14865 -1.36346 63 2PX -0.04826 0.04792 0.01423 -0.08876 -0.02109 64 2PY 0.00805 0.06550 0.01957 -0.02442 0.06177 65 2PZ 0.00274 -0.02217 0.01153 0.00908 0.02080 66 3S 0.30188 -0.59180 1.05810 -1.36779 -1.65974 67 3PX 0.09413 -0.02913 0.00754 0.27226 -0.00204 68 3PY -0.08623 -0.16011 -0.09273 0.05050 -0.12186 69 3PZ 0.07181 0.04382 -0.03898 0.06527 -0.01076 70 4XX -0.32029 0.24235 -1.00314 0.93031 0.91211 71 4YY -0.31059 0.37268 -0.91085 0.77926 1.07326 72 4ZZ -0.35914 0.38360 -1.05703 0.78609 0.94061 73 4XY 0.04585 -0.07329 0.02999 0.10513 0.00159 74 4XZ -0.01897 0.03487 -0.02538 -0.04732 0.00441 75 4YZ 0.00737 0.03443 0.03368 -0.07510 0.06826 76 6 C 1S -0.15431 0.29763 -0.15014 -0.26762 0.04992 77 2S 1.08333 -1.85271 0.85691 1.52963 -0.18191 78 2PX -0.09419 0.00882 0.16071 0.03695 -0.17078 79 2PY 0.06784 0.04937 -0.06611 -0.14311 0.07329 80 2PZ -0.00089 -0.01148 -0.00391 0.01660 0.01550 81 3S 0.22245 -0.87064 0.68212 1.81904 -0.47890 82 3PX 0.00202 0.00413 -0.24103 0.06706 0.25762 83 3PY -0.02922 -0.03296 0.14481 0.44757 -0.17133 84 3PZ -0.01190 0.00615 -0.02046 -0.08161 -0.02369 85 4XX -0.52926 1.15409 -0.59281 -1.26207 0.25497 86 4YY -0.60166 1.15790 -0.61123 -1.03243 0.19082 87 4ZZ -0.59648 1.15496 -0.55044 -1.00186 0.15761 88 4XY -0.04317 -0.03133 0.15131 0.00857 -0.14814 89 4XZ -0.00964 -0.00204 -0.02210 0.02877 0.01502 90 4YZ -0.00283 -0.00711 -0.03442 0.01928 -0.00298 91 7 H 1S 0.12885 -0.05294 -0.06423 -0.03156 0.06774 92 2S -0.24041 0.07161 0.06774 0.04232 -0.14233 93 8 H 1S 0.12885 0.05294 -0.06423 -0.03156 -0.06774 94 2S -0.24041 -0.07161 0.06774 0.04232 0.14233 95 9 H 1S 0.07924 0.12058 0.07722 0.08241 0.02682 96 2S -0.12308 -0.22111 -0.09178 -0.12093 -0.00691 97 10 H 1S 0.02294 0.02422 0.08230 -0.04592 0.02847 98 2S -0.15984 -0.08211 -0.26724 0.14759 -0.26731 99 11 H 1S 0.06571 -0.01934 0.09780 0.00325 -0.02178 100 2S -0.10010 0.17793 -0.32733 0.21300 0.29345 101 12 H 1S 0.07924 -0.12058 0.07722 0.08241 -0.02682 102 2S -0.12308 0.22111 -0.09178 -0.12093 0.00691 103 13 H 1S 0.02294 -0.02422 0.08230 -0.04592 -0.02847 104 2S -0.15984 0.08211 -0.26724 0.14759 0.26731 105 14 H 1S 0.06571 0.01934 0.09780 0.00325 0.02178 106 2S -0.10010 -0.17793 -0.32733 0.21300 -0.29345 106 V Eigenvalues -- 4.60248 1 1 C 1S 0.20182 2 2S -1.09507 3 2PX 0.15668 4 2PY 0.02334 5 2PZ -0.01225 6 3S -2.08106 7 3PX -0.55807 8 3PY -0.36147 9 3PZ 0.08315 10 4XX 0.86511 11 4YY 1.01235 12 4ZZ 0.71544 13 4XY -0.14880 14 4XZ 0.00526 15 4YZ -0.04608 16 2 C 1S -0.20182 17 2S 1.09507 18 2PX -0.15668 19 2PY 0.02334 20 2PZ -0.01225 21 3S 2.08106 22 3PX 0.55807 23 3PY -0.36147 24 3PZ 0.08315 25 4XX -0.86511 26 4YY -1.01235 27 4ZZ -0.71544 28 4XY -0.14880 29 4XZ 0.00526 30 4YZ 0.04608 31 3 C 1S 0.16093 32 2S -0.92106 33 2PX -0.09240 34 2PY -0.11562 35 2PZ 0.00896 36 3S -1.89307 37 3PX -0.06217 38 3PY 0.49286 39 3PZ -0.07185 40 4XX 0.91535 41 4YY 0.65588 42 4ZZ 0.57219 43 4XY 0.01874 44 4XZ 0.06597 45 4YZ 0.00215 46 4 C 1S -0.24732 47 2S 1.28110 48 2PX 0.05882 49 2PY 0.01890 50 2PZ 0.04632 51 3S 2.46004 52 3PX -0.23236 53 3PY -0.19110 54 3PZ -0.16299 55 4XX -0.99262 56 4YY -1.08149 57 4ZZ -0.87862 58 4XY 0.08135 59 4XZ 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44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99208 47 2S 0.68029 48 2PX 0.70623 49 2PY 0.69361 50 2PZ 0.71190 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25607 54 3PZ 0.33248 55 4XX 0.00163 56 4YY -0.00284 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00562 60 4YZ 0.00492 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70623 64 2PY 0.69361 65 2PZ 0.71190 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25607 69 3PZ 0.33248 70 4XX 0.00163 71 4YY -0.00284 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00562 75 4YZ 0.00492 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74278 79 2PY 0.73833 80 2PZ 0.56638 81 3S 0.53290 82 3PX 0.18345 83 3PY 0.23507 84 3PZ 0.41585 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.53050 98 2S 0.32996 99 11 H 1S 0.52575 100 2S 0.32474 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.53050 104 2S 0.32996 105 14 H 1S 0.52575 106 2S 0.32474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826533 0.435945 -0.032209 -0.027376 -0.035413 0.665140 2 C 0.435945 4.826533 0.665140 -0.035413 -0.027376 -0.032209 3 C -0.032209 0.665140 4.934188 0.371959 -0.028043 -0.039829 4 C -0.027376 -0.035413 0.371959 5.031069 0.372898 -0.028043 5 C -0.035413 -0.027376 -0.028043 0.372898 5.031069 0.371959 6 C 0.665140 -0.032209 -0.039829 -0.028043 0.371959 4.934188 7 H 0.361584 -0.047884 0.005828 -0.000093 0.006482 -0.050023 8 H -0.047884 0.361584 -0.050023 0.006482 -0.000093 0.005828 9 H 0.005070 -0.035830 0.361435 -0.051534 0.003778 0.000277 10 H 0.000777 0.003138 -0.029607 0.364913 -0.032903 0.003796 11 H -0.007363 0.003804 0.001467 -0.036884 0.359888 -0.041258 12 H -0.035830 0.005070 0.000277 0.003778 -0.051534 0.361435 13 H 0.003138 0.000777 0.003796 -0.032903 0.364913 -0.029607 14 H 0.003804 -0.007363 -0.041258 0.359888 -0.036884 0.001467 7 8 9 10 11 12 1 C 0.361584 -0.047884 0.005070 0.000777 -0.007363 -0.035830 2 C -0.047884 0.361584 -0.035830 0.003138 0.003804 0.005070 3 C 0.005828 -0.050023 0.361435 -0.029607 0.001467 0.000277 4 C -0.000093 0.006482 -0.051534 0.364913 -0.036884 0.003778 5 C 0.006482 -0.000093 0.003778 -0.032903 0.359888 -0.051534 6 C -0.050023 0.005828 0.000277 0.003796 -0.041258 0.361435 7 H 0.614992 -0.005104 -0.000167 0.000009 -0.000178 -0.008027 8 H -0.005104 0.614992 -0.008027 -0.000148 0.000007 -0.000167 9 H -0.000167 -0.008027 0.600707 -0.004158 0.000035 0.000013 10 H 0.000009 -0.000148 -0.004158 0.599598 -0.006989 -0.000140 11 H -0.000178 0.000007 0.000035 -0.006989 0.606477 0.002540 12 H -0.008027 -0.000167 0.000013 -0.000140 0.002540 0.600707 13 H -0.000148 0.000009 -0.000140 -0.000074 -0.037751 -0.004158 14 H 0.000007 -0.000178 0.002540 -0.037751 0.006696 0.000035 13 14 1 C 0.003138 0.003804 2 C 0.000777 -0.007363 3 C 0.003796 -0.041258 4 C -0.032903 0.359888 5 C 0.364913 -0.036884 6 C -0.029607 0.001467 7 H -0.000148 0.000007 8 H 0.000009 -0.000178 9 H -0.000140 0.002540 10 H -0.000074 -0.037751 11 H -0.037751 0.006696 12 H -0.004158 0.000035 13 H 0.599598 -0.006989 14 H -0.006989 0.606477 Mulliken charges: 1 1 C -0.115916 2 C -0.115916 3 C -0.123119 4 C -0.298740 5 C -0.298740 6 C -0.123119 7 H 0.122724 8 H 0.122724 9 H 0.126003 10 H 0.139540 11 H 0.149509 12 H 0.126003 13 H 0.139540 14 H 0.149509 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006808 2 C 0.006808 3 C 0.002884 4 C -0.009691 5 C -0.009691 6 C 0.002884 APT charges: 1 1 C 0.000945 2 C 0.000945 3 C -0.029385 4 C 0.103903 5 C 0.103903 6 C -0.029385 7 H 0.001351 8 H 0.001351 9 H -0.002490 10 H -0.031002 11 H -0.043322 12 H -0.002490 13 H -0.031002 14 H -0.043322 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002296 2 C 0.002296 3 C -0.031876 4 C 0.029579 5 C 0.029579 6 C -0.031876 Electronic spatial extent (au): = 508.2733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3778 Y= 0.0000 Z= 0.0000 Tot= 0.3778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2384 YY= -34.5690 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5500 YY= 1.2194 ZZ= -2.7693 XY= 0.0000 XZ= 0.0000 YZ= -0.4005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8061 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2158 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6615 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6660 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9257 YYYY= -295.4756 ZZZZ= -60.8117 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1324 ZZZX= 0.0000 ZZZY= 1.8240 XXYY= -102.1106 XXZZ= -65.2241 YYZZ= -67.0440 XXYZ= -2.9986 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185566756611D+02 E-N=-9.769028037599D+02 KE= 2.310702762909D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184926 15.882063 2 O -10.184723 15.887382 3 O -10.181280 15.879026 4 O -10.181276 15.879187 5 O -10.178739 15.878824 6 O -10.178423 15.886177 7 O -0.830300 1.419656 8 O -0.734818 1.480467 9 O -0.734336 1.570653 10 O -0.612581 1.422452 11 O -0.582388 1.404169 12 O -0.500394 0.933239 13 O -0.482825 1.204859 14 O -0.437450 1.017376 15 O -0.414282 1.375260 16 O -0.409557 1.201301 17 O -0.385813 1.195959 18 O -0.364717 1.090140 19 O -0.328119 1.372587 20 O -0.313209 1.333398 21 O -0.299453 1.035112 22 O -0.205534 1.185855 23 V -0.017099 1.275008 24 V 0.087438 1.264403 25 V 0.097602 0.949200 26 V 0.139784 0.930290 27 V 0.141194 1.058624 28 V 0.153433 0.988391 29 V 0.168561 1.270857 30 V 0.173872 1.208755 31 V 0.194524 1.184255 32 V 0.212176 1.077841 33 V 0.234549 1.426705 34 V 0.256401 1.641522 35 V 0.269833 1.467060 36 V 0.342138 1.413716 37 V 0.408962 1.817356 38 V 0.482469 1.628969 39 V 0.487831 1.517299 40 V 0.530941 1.953038 41 V 0.552145 1.763371 42 V 0.582370 1.939071 43 V 0.586185 2.105914 44 V 0.601620 2.225227 45 V 0.608767 2.045169 46 V 0.637385 2.141044 47 V 0.643082 2.560793 48 V 0.648371 1.998355 49 V 0.661954 2.269231 50 V 0.724472 2.229355 51 V 0.734614 2.176179 52 V 0.765705 2.541569 53 V 0.833991 2.578875 54 V 0.850270 2.670972 55 V 0.851710 2.756101 56 V 0.865260 2.638827 57 V 0.876705 2.647847 58 V 0.909491 2.725515 59 V 0.912494 2.524788 60 V 0.943331 2.608214 61 V 0.952752 2.654482 62 V 0.965006 2.506393 63 V 1.063427 2.192802 64 V 1.066519 2.232494 65 V 1.086131 2.133550 66 V 1.166709 2.259604 67 V 1.250671 2.325639 68 V 1.345483 2.444073 69 V 1.385831 2.441857 70 V 1.410884 2.481041 71 V 1.508589 2.637443 72 V 1.517417 2.712525 73 V 1.579179 2.734353 74 V 1.598290 2.740337 75 V 1.703916 2.741886 76 V 1.727496 3.076439 77 V 1.852851 3.098234 78 V 1.861082 3.120859 79 V 1.901949 3.181445 80 V 1.933650 3.448408 81 V 1.943515 3.337561 82 V 2.007184 3.402897 83 V 2.036432 3.319055 84 V 2.054977 3.426072 85 V 2.181324 3.483577 86 V 2.187767 3.599851 87 V 2.226526 3.577670 88 V 2.238292 3.487710 89 V 2.327995 3.649339 90 V 2.383221 3.764768 91 V 2.389578 3.743424 92 V 2.520231 3.898898 93 V 2.530332 4.099808 94 V 2.559984 3.895471 95 V 2.609181 4.085072 96 V 2.679284 4.302006 97 V 2.691828 4.552212 98 V 2.744416 4.443185 99 V 2.946019 4.824717 100 V 3.174991 4.902677 101 V 4.099161 10.157254 102 V 4.160984 10.201505 103 V 4.172041 10.226219 104 V 4.373235 10.217756 105 V 4.386640 10.231230 106 V 4.602483 10.324307 Total kinetic energy from orbitals= 2.310702762909D+02 Exact polarizability: 69.202 0.000 69.204 0.000 -1.584 34.738 Approx polarizability: 104.992 0.000 105.300 0.000 -2.445 51.096 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 --- -12.5843 -7.8922 -5.0202 0.0008 0.0011 0.0011 Low frequencies --- 188.8678 300.9332 480.9862 Diagonal vibrational polarizability: 0.9963872 1.1419992 3.9886301 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 -- 188.8678 300.9327 480.9861 Red. masses -- 1.7769 2.2137 2.7317 Frc consts -- 0.0373 0.1181 0.3723 IR Inten -- 0.5325 0.7607 5.2775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.09 0.02 0.03 0.13 -0.11 -0.11 0.04 2 6 -0.02 0.01 0.09 -0.02 0.03 0.13 0.11 -0.11 0.04 3 6 -0.02 0.01 0.05 0.00 0.00 -0.18 0.09 -0.05 -0.05 4 6 0.04 0.05 -0.14 -0.05 -0.01 0.04 0.13 0.13 0.07 5 6 0.04 -0.05 0.14 0.05 -0.01 0.04 -0.13 0.13 0.07 6 6 -0.02 -0.01 -0.05 0.00 0.00 -0.18 -0.09 -0.05 -0.05 7 1 -0.04 -0.04 -0.24 0.04 -0.01 0.13 -0.17 -0.06 -0.15 8 1 -0.04 0.04 0.24 -0.04 -0.01 0.13 0.17 -0.06 -0.15 9 1 -0.06 0.03 0.17 0.05 -0.03 -0.45 -0.04 -0.08 -0.34 10 1 -0.07 0.00 -0.41 0.07 0.00 0.29 0.09 0.00 -0.19 11 1 0.29 -0.28 0.18 0.34 -0.08 0.09 -0.31 0.33 0.03 12 1 -0.06 -0.03 -0.17 -0.05 -0.03 -0.45 0.04 -0.08 -0.34 13 1 -0.07 0.00 0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 14 1 0.29 0.28 -0.18 -0.34 -0.08 0.09 0.31 0.33 0.03 4 5 6 A A A Frequencies -- 519.2825 572.6044 674.6979 Red. masses -- 2.1597 5.4081 1.2803 Frc consts -- 0.3431 1.0447 0.3434 IR Inten -- 0.2279 0.1701 51.8193 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.17 0.21 -0.03 0.03 0.05 0.04 0.02 2 6 0.00 -0.02 -0.17 0.21 0.03 -0.03 -0.05 0.04 0.02 3 6 -0.03 0.00 0.15 0.00 0.34 0.01 -0.04 0.01 0.06 4 6 0.01 0.02 0.01 -0.19 0.06 -0.03 -0.02 -0.04 0.01 5 6 0.01 -0.02 -0.01 -0.19 -0.06 0.03 0.02 -0.04 0.01 6 6 -0.03 0.00 -0.15 0.00 -0.34 -0.01 0.04 0.01 0.06 7 1 0.04 0.08 0.52 0.06 0.22 -0.05 0.03 -0.07 -0.43 8 1 0.04 -0.08 -0.52 0.06 -0.22 0.05 -0.03 -0.07 -0.43 9 1 -0.01 -0.01 -0.02 -0.07 0.36 0.19 0.10 -0.05 -0.45 10 1 -0.13 0.05 -0.23 -0.03 -0.19 -0.03 -0.13 -0.01 -0.16 11 1 0.31 -0.07 0.04 -0.18 -0.07 0.03 -0.19 -0.02 -0.03 12 1 -0.01 0.01 0.02 -0.07 -0.36 -0.19 -0.10 -0.05 -0.45 13 1 -0.13 -0.05 0.23 -0.03 0.19 0.03 0.13 -0.01 -0.16 14 1 0.31 0.07 -0.04 -0.18 0.07 -0.03 0.19 -0.02 -0.03 7 8 9 A A A Frequencies -- 765.3083 781.6924 858.7002 Red. masses -- 1.6605 1.4977 3.3443 Frc consts -- 0.5730 0.5392 1.4529 IR Inten -- 8.0506 0.7900 0.5498 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 -0.02 0.01 0.04 0.13 -0.08 -0.02 0.04 2 6 -0.09 0.06 -0.02 0.01 -0.04 -0.13 -0.08 0.02 -0.04 3 6 -0.02 -0.05 -0.08 0.01 -0.05 -0.03 -0.10 0.13 -0.03 4 6 -0.01 -0.03 0.09 0.00 -0.01 -0.03 0.20 0.16 0.06 5 6 0.01 -0.03 0.09 0.00 0.01 0.03 0.20 -0.16 -0.06 6 6 0.02 -0.05 -0.08 0.01 0.05 0.03 -0.10 -0.13 0.03 7 1 0.13 0.06 0.23 -0.02 -0.03 -0.26 -0.14 0.04 -0.05 8 1 -0.13 0.06 0.23 -0.02 0.03 0.26 -0.14 -0.04 0.05 9 1 0.07 -0.02 0.16 -0.07 0.02 0.62 -0.31 0.15 0.06 10 1 -0.13 -0.16 -0.31 0.03 -0.01 0.04 0.25 0.29 0.30 11 1 -0.22 0.42 0.03 -0.10 0.00 0.01 -0.05 -0.04 -0.10 12 1 -0.07 -0.02 0.16 -0.07 -0.02 -0.62 -0.31 -0.15 -0.06 13 1 0.13 -0.16 -0.31 0.03 0.01 -0.04 0.25 -0.29 -0.30 14 1 0.22 0.42 0.03 -0.10 0.00 -0.01 -0.05 0.04 0.10 10 11 12 A A A Frequencies -- 938.1550 971.1860 972.5980 Red. masses -- 2.2689 2.7575 1.3135 Frc consts -- 1.1766 1.5324 0.7321 IR Inten -- 5.3787 0.6533 2.1765 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.02 0.12 0.20 -0.06 0.02 0.01 -0.08 2 6 -0.05 -0.04 -0.02 0.12 -0.20 0.06 -0.02 0.01 -0.08 3 6 -0.08 0.14 -0.03 -0.05 -0.09 0.00 -0.01 -0.03 0.07 4 6 0.15 -0.05 0.03 -0.03 0.09 0.04 0.03 0.02 0.00 5 6 -0.15 -0.05 0.03 -0.03 -0.09 -0.04 -0.03 0.02 0.00 6 6 0.08 0.14 -0.03 -0.05 0.09 0.00 0.01 -0.03 0.07 7 1 0.18 -0.24 0.08 0.04 0.38 -0.05 0.07 0.12 0.51 8 1 -0.18 -0.24 0.08 0.04 -0.38 0.05 -0.07 0.12 0.51 9 1 -0.23 0.15 -0.05 -0.42 -0.11 -0.11 0.06 -0.09 -0.43 10 1 0.33 -0.34 0.04 -0.11 0.19 0.02 0.01 0.08 0.05 11 1 -0.13 -0.16 0.03 -0.05 -0.12 -0.04 -0.02 -0.08 0.01 12 1 0.23 0.15 -0.05 -0.42 0.11 0.11 -0.06 -0.09 -0.43 13 1 -0.33 -0.34 0.04 -0.11 -0.19 -0.02 -0.01 0.08 0.05 14 1 0.13 -0.16 0.03 -0.05 0.12 0.04 0.02 -0.08 0.01 13 14 15 A A A Frequencies -- 989.2987 1012.5580 1053.4009 Red. masses -- 1.2515 3.2660 1.9997 Frc consts -- 0.7217 1.9729 1.3074 IR Inten -- 0.0431 2.6506 1.0961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.08 0.17 0.09 0.02 -0.01 -0.02 0.00 2 6 -0.01 0.02 0.08 -0.17 0.09 0.02 -0.01 0.02 0.00 3 6 0.01 -0.01 -0.05 0.01 -0.17 -0.01 0.01 0.01 -0.10 4 6 0.00 0.02 -0.01 0.17 0.09 -0.03 -0.02 0.01 0.18 5 6 0.00 -0.02 0.01 -0.17 0.09 -0.03 -0.02 -0.01 -0.18 6 6 0.01 0.01 0.05 -0.01 -0.17 -0.01 0.01 -0.01 0.10 7 1 0.07 0.05 0.56 0.14 0.04 -0.30 -0.04 -0.01 -0.14 8 1 0.07 -0.05 -0.56 -0.14 0.04 -0.30 -0.04 0.01 0.14 9 1 -0.04 0.04 0.39 0.00 -0.14 0.21 0.02 0.04 0.14 10 1 0.01 0.03 0.02 0.26 0.19 0.26 -0.28 0.02 -0.29 11 1 -0.06 -0.04 0.00 0.09 -0.21 0.02 0.48 -0.12 -0.09 12 1 -0.04 -0.04 -0.39 0.00 -0.14 0.21 0.02 -0.04 -0.14 13 1 0.01 -0.03 -0.02 -0.26 0.19 0.26 -0.28 -0.02 0.29 14 1 -0.06 0.04 0.00 -0.09 -0.21 0.02 0.48 0.12 0.09 16 17 18 A A A Frequencies -- 1078.0675 1182.6043 1201.2276 Red. masses -- 1.7039 1.0321 1.1379 Frc consts -- 1.1668 0.8505 0.9674 IR Inten -- 2.0327 0.0084 4.0266 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 2 6 0.01 0.06 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 3 6 0.05 -0.05 0.03 0.00 0.01 0.00 0.00 0.00 0.06 4 6 -0.06 0.13 0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.05 5 6 -0.06 -0.13 -0.01 0.01 0.02 0.02 -0.01 -0.01 -0.05 6 6 0.05 0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 0.06 7 1 0.16 -0.34 -0.04 -0.22 0.39 -0.03 0.04 -0.07 -0.05 8 1 0.16 0.34 0.04 -0.22 -0.39 0.03 -0.04 -0.07 -0.05 9 1 0.16 -0.05 -0.04 0.42 0.02 0.04 0.13 -0.01 -0.07 10 1 -0.18 0.38 0.09 -0.16 0.30 0.04 0.20 -0.23 0.05 11 1 -0.21 -0.26 -0.04 -0.05 -0.01 0.01 0.37 0.47 0.00 12 1 0.16 0.05 0.04 0.42 -0.02 -0.04 -0.13 -0.01 -0.07 13 1 -0.18 -0.38 -0.09 -0.16 -0.30 -0.04 -0.20 -0.23 0.05 14 1 -0.21 0.26 0.04 -0.05 0.01 -0.01 -0.37 0.47 0.00 19 20 21 A A A Frequencies -- 1213.4995 1280.9395 1369.8435 Red. masses -- 1.1002 1.2137 1.2873 Frc consts -- 0.9546 1.1733 1.4232 IR Inten -- 0.9368 5.0254 0.5174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.01 0.04 -0.01 0.00 0.02 -0.04 0.01 2 6 0.02 0.03 0.01 0.04 0.01 0.00 -0.02 -0.04 0.01 3 6 -0.04 -0.03 0.01 -0.03 0.02 -0.03 -0.05 -0.01 -0.01 4 6 0.00 -0.02 0.00 0.01 -0.06 -0.05 -0.05 0.07 0.00 5 6 0.00 -0.02 0.00 0.01 0.06 0.05 0.05 0.07 0.00 6 6 0.04 -0.03 0.01 -0.03 -0.02 0.03 0.05 -0.01 -0.01 7 1 -0.21 0.37 -0.05 0.13 -0.19 0.00 -0.16 0.30 -0.03 8 1 0.21 0.37 -0.05 0.13 0.19 0.00 0.16 0.30 -0.03 9 1 -0.53 -0.04 -0.08 -0.20 0.02 0.00 0.33 0.00 0.04 10 1 0.05 -0.12 -0.02 -0.27 0.42 0.00 0.23 -0.39 -0.03 11 1 0.06 0.07 0.00 0.10 0.37 0.06 -0.12 -0.19 -0.02 12 1 0.53 -0.04 -0.08 -0.20 -0.02 0.00 -0.33 0.00 0.04 13 1 -0.05 -0.12 -0.02 -0.27 -0.42 0.00 -0.23 -0.39 -0.03 14 1 -0.06 0.07 0.00 0.10 -0.37 -0.06 0.12 -0.19 -0.02 22 23 24 A A A Frequencies -- 1379.3865 1418.5123 1456.0617 Red. masses -- 1.5658 1.5850 1.6794 Frc consts -- 1.7553 1.8791 2.0977 IR Inten -- 2.7498 1.4561 0.0654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.01 0.06 -0.01 -0.01 -0.14 0.02 2 6 -0.02 -0.01 0.00 0.01 0.06 -0.01 -0.01 0.14 -0.02 3 6 0.03 -0.03 -0.01 0.09 -0.04 0.02 0.10 -0.04 0.02 4 6 -0.05 0.14 -0.03 -0.10 0.06 0.00 -0.01 0.00 0.00 5 6 -0.05 -0.14 0.03 0.10 0.06 0.00 -0.01 0.00 0.00 6 6 0.03 0.03 0.01 -0.09 -0.04 0.02 0.10 0.04 -0.02 7 1 -0.06 0.08 -0.02 0.22 -0.38 0.03 -0.28 0.35 -0.03 8 1 -0.06 -0.08 0.02 -0.22 -0.38 0.03 -0.28 -0.35 0.03 9 1 0.13 -0.02 0.02 -0.30 -0.06 -0.03 -0.49 -0.05 -0.06 10 1 0.12 -0.10 0.00 0.16 -0.36 -0.03 -0.08 0.04 -0.06 11 1 0.26 0.59 0.05 -0.12 -0.13 -0.03 -0.10 0.01 0.00 12 1 0.13 0.02 -0.02 0.30 -0.06 -0.03 -0.49 0.05 0.06 13 1 0.12 0.10 0.00 -0.16 -0.36 -0.03 -0.08 -0.04 0.06 14 1 0.26 -0.59 -0.05 0.12 -0.13 -0.03 -0.10 -0.01 0.00 25 26 27 A A A Frequencies -- 1499.0468 1510.5983 1659.5594 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4305 1.4879 11.4644 IR Inten -- 1.7413 2.1632 1.6183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 -0.01 2 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 0.16 0.03 4 6 0.04 0.03 0.03 -0.05 -0.03 -0.03 -0.03 -0.03 -0.02 5 6 -0.04 0.03 0.03 -0.05 0.03 0.03 -0.03 0.03 0.02 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 -0.16 -0.03 7 1 0.01 -0.03 0.00 -0.02 0.02 -0.01 -0.04 -0.17 0.04 8 1 -0.01 -0.03 0.00 -0.02 -0.02 0.01 -0.04 0.17 -0.04 9 1 0.01 0.00 0.00 -0.06 -0.01 -0.01 -0.24 0.19 -0.07 10 1 -0.16 -0.10 -0.47 0.15 0.10 0.47 -0.21 0.19 -0.08 11 1 0.42 -0.24 0.09 0.43 -0.21 0.09 -0.10 -0.03 -0.01 12 1 -0.01 0.00 0.00 -0.06 0.01 0.01 -0.24 -0.19 0.07 13 1 0.16 -0.10 -0.47 0.15 -0.10 -0.47 -0.21 -0.19 0.08 14 1 -0.42 -0.24 0.09 0.43 0.21 -0.09 -0.10 0.03 0.01 28 29 30 A A A Frequencies -- 1724.3719 2980.0083 2991.1495 Red. masses -- 5.3624 1.0749 1.0699 Frc consts -- 9.3945 5.6240 5.6400 IR Inten -- 0.5256 14.8839 63.0374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.01 0.00 0.01 0.00 0.05 0.02 0.01 0.05 5 6 -0.04 0.01 0.00 0.01 0.00 -0.05 -0.02 0.01 0.05 6 6 0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.25 -0.15 0.07 0.00 0.01 0.00 0.00 0.01 0.00 10 1 0.12 -0.03 0.11 -0.04 -0.03 0.04 -0.13 -0.08 0.09 11 1 -0.07 0.01 -0.01 -0.10 0.02 0.69 0.09 -0.01 -0.68 12 1 -0.25 -0.15 0.07 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.12 -0.03 0.11 -0.04 0.03 -0.04 0.13 -0.08 0.09 14 1 0.07 0.01 -0.01 -0.10 -0.02 -0.69 -0.09 -0.01 -0.68 31 32 33 A A A Frequencies -- 3075.6896 3075.9934 3166.1149 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0877 6.0542 6.4003 IR Inten -- 25.3851 41.9627 0.2041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 4 6 -0.04 -0.03 0.04 -0.04 -0.03 0.03 0.00 0.00 0.00 5 6 0.04 -0.03 0.04 -0.04 0.03 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 -0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 -0.09 9 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 0.05 10 1 0.52 0.33 -0.29 0.54 0.35 -0.29 -0.02 -0.01 0.01 11 1 0.03 -0.01 -0.16 -0.02 0.01 0.05 0.00 0.00 0.00 12 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.42 0.05 13 1 -0.52 0.33 -0.29 0.54 -0.35 0.29 0.02 -0.01 0.01 14 1 -0.03 -0.01 -0.16 -0.02 -0.01 -0.05 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.1957 3187.6825 3197.0555 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4420 6.5643 6.6160 IR Inten -- 7.3238 58.2700 23.5470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 0.04 0.01 -0.01 -0.05 -0.02 0.01 2 6 -0.03 0.02 -0.01 -0.04 0.01 -0.01 -0.05 0.02 -0.01 3 6 0.00 -0.05 0.01 0.00 0.05 -0.01 0.00 0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.05 -0.01 0.00 0.05 -0.01 0.00 -0.04 0.00 7 1 0.35 0.19 -0.06 -0.38 -0.19 0.07 0.50 0.27 -0.09 8 1 0.35 -0.19 0.06 0.38 -0.19 0.07 0.50 -0.27 0.09 9 1 0.00 0.57 -0.06 0.00 -0.56 0.06 0.00 -0.40 0.05 10 1 0.03 0.02 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.00 -0.57 0.06 0.00 -0.56 0.06 0.00 0.40 -0.05 13 1 0.03 -0.02 0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.04785 358.01948 674.99592 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00109 Z 0.00000 0.00109 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24258 0.24192 0.12832 Rotational constants (GHZ): 5.05462 5.04090 2.67371 Zero-point vibrational energy 322398.8 (Joules/Mol) 77.05517 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.74 432.97 692.03 747.13 823.85 (Kelvin) 970.74 1101.11 1124.68 1235.48 1349.79 1397.32 1399.35 1423.38 1456.84 1515.61 1551.10 1701.50 1728.30 1745.95 1842.98 1970.90 1984.63 2040.92 2094.95 2156.79 2173.41 2387.73 2480.98 4287.56 4303.59 4425.23 4425.66 4555.33 4565.52 4586.36 4599.84 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094536 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289993 Sum of electronic and thermal Free Energies= -233.324376 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.966 72.364 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.528 14.004 7.349 Vibration 1 0.633 1.855 2.239 Vibration 2 0.693 1.672 1.412 Vibration 3 0.837 1.292 0.707 Vibration 4 0.874 1.207 0.612 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328476D-43 -43.483496 -100.124449 Total V=0 0.996025D+13 12.998270 29.929623 Vib (Bot) 0.110941D-55 -55.954909 -128.840939 Vib (Bot) 1 0.106012D+01 0.025355 0.058382 Vib (Bot) 2 0.631626D+00 -0.199540 -0.459458 Vib (Bot) 3 0.347422D+00 -0.459143 -1.057215 Vib (Bot) 4 0.311045D+00 -0.507177 -1.167819 Vib (Bot) 5 0.268090D+00 -0.571720 -1.316434 Vib (V=0) 0.336401D+01 0.526857 1.213133 Vib (V=0) 1 0.167212D+01 0.223266 0.514090 Vib (V=0) 2 0.130557D+01 0.115802 0.266644 Vib (V=0) 3 0.110885D+01 0.044874 0.103326 Vib (V=0) 4 0.108885D+01 0.036970 0.085126 Vib (V=0) 5 0.106734D+01 0.028302 0.065167 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105151D+06 5.021814 11.563153 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000246 0.000001569 -0.000001318 2 6 -0.000000246 -0.000001569 0.000001318 3 6 -0.000001278 0.000000822 -0.000004950 4 6 0.000003312 0.000007677 0.000007420 5 6 0.000003312 -0.000007677 -0.000007420 6 6 -0.000001278 -0.000000822 0.000004950 7 1 0.000000140 0.000000185 -0.000001521 8 1 0.000000140 -0.000000185 0.000001521 9 1 -0.000000453 -0.000000261 0.000001921 10 1 -0.000001759 0.000000166 0.000002587 11 1 0.000000285 -0.000000821 -0.000002989 12 1 -0.000000453 0.000000261 -0.000001921 13 1 -0.000001759 -0.000000166 -0.000002587 14 1 0.000000285 0.000000821 0.000002989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007677 RMS 0.000002943 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005206 RMS 0.000001362 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00256 0.00706 0.01187 0.01705 0.01803 Eigenvalues --- 0.02547 0.02637 0.03805 0.04123 0.04525 Eigenvalues --- 0.05232 0.07533 0.08055 0.09380 0.10158 Eigenvalues --- 0.11041 0.11483 0.12466 0.12502 0.18102 Eigenvalues --- 0.18335 0.20186 0.25968 0.27276 0.28425 Eigenvalues --- 0.31776 0.31912 0.32924 0.33642 0.33922 Eigenvalues --- 0.35730 0.35764 0.35865 0.35911 0.56517 Eigenvalues --- 0.57610 Angle between quadratic step and forces= 56.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027498 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77263 0.00000 0.00000 0.00001 0.00001 2.77264 R2 2.53850 0.00000 0.00000 0.00001 0.00001 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53850 0.00000 0.00000 0.00001 0.00001 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85779 0.00000 0.00000 0.00001 0.00001 2.85779 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.90961 -0.00001 0.00000 -0.00006 -0.00006 2.90955 R9 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R10 2.08556 0.00000 0.00000 0.00001 0.00001 2.08557 R11 2.85779 0.00000 0.00000 0.00001 0.00001 2.85779 R12 2.08556 0.00000 0.00000 0.00001 0.00001 2.08557 R13 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 2.10691 0.00000 0.00000 -0.00002 -0.00002 2.10689 A2 2.06902 0.00000 0.00000 0.00001 0.00001 2.06903 A3 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A4 2.10691 0.00000 0.00000 -0.00002 -0.00002 2.10689 A5 2.06902 0.00000 0.00000 0.00001 0.00001 2.06903 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10157 0.00000 0.00000 -0.00007 -0.00007 2.10151 A8 2.10846 0.00000 0.00000 0.00002 0.00002 2.10848 A9 2.07106 0.00000 0.00000 0.00005 0.00005 2.07111 A10 1.95327 0.00000 0.00000 -0.00010 -0.00010 1.95317 A11 1.93485 0.00000 0.00000 0.00004 0.00004 1.93489 A12 1.89244 0.00000 0.00000 0.00002 0.00002 1.89247 A13 1.91887 0.00000 0.00000 0.00003 0.00003 1.91889 A14 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A15 1.84949 0.00000 0.00000 0.00002 0.00002 1.84951 A16 1.95327 0.00000 0.00000 -0.00010 -0.00010 1.95317 A17 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A18 1.91887 0.00000 0.00000 0.00003 0.00003 1.91889 A19 1.89244 0.00000 0.00000 0.00002 0.00002 1.89247 A20 1.93485 0.00000 0.00000 0.00004 0.00004 1.93489 A21 1.84949 0.00000 0.00000 0.00002 0.00002 1.84951 A22 2.10157 0.00000 0.00000 -0.00007 -0.00007 2.10151 A23 2.10846 0.00000 0.00000 0.00002 0.00002 2.10848 A24 2.07106 0.00000 0.00000 0.00005 0.00005 2.07111 D1 -0.24047 0.00000 0.00000 -0.00018 -0.00018 -0.24065 D2 2.92122 0.00000 0.00000 -0.00018 -0.00018 2.92104 D3 2.92122 0.00000 0.00000 -0.00018 -0.00018 2.92104 D4 -0.20028 0.00000 0.00000 -0.00017 -0.00017 -0.20045 D5 -0.03374 0.00000 0.00000 -0.00002 -0.00002 -0.03376 D6 -3.10505 0.00000 0.00000 0.00001 0.00001 -3.10504 D7 3.08731 0.00000 0.00000 -0.00003 -0.00003 3.08729 D8 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D9 -0.03374 0.00000 0.00000 -0.00002 -0.00002 -0.03376 D10 -3.10505 0.00000 0.00000 0.00001 0.00001 -3.10504 D11 3.08731 0.00000 0.00000 -0.00003 -0.00003 3.08729 D12 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D13 0.52448 0.00000 0.00000 0.00039 0.00039 0.52487 D14 2.67372 0.00000 0.00000 0.00038 0.00038 2.67410 D15 -1.58610 0.00000 0.00000 0.00044 0.00044 -1.58566 D16 -2.68591 0.00000 0.00000 0.00036 0.00036 -2.68555 D17 -0.53667 0.00000 0.00000 0.00035 0.00035 -0.53632 D18 1.48670 0.00000 0.00000 0.00041 0.00041 1.48711 D19 -0.73593 0.00000 0.00000 -0.00055 -0.00055 -0.73648 D20 1.36343 0.00000 0.00000 -0.00059 -0.00059 1.36283 D21 -2.89419 0.00000 0.00000 -0.00055 -0.00055 -2.89474 D22 -2.89419 0.00000 0.00000 -0.00055 -0.00055 -2.89474 D23 -0.79483 0.00000 0.00000 -0.00059 -0.00059 -0.79542 D24 1.23074 0.00000 0.00000 -0.00055 -0.00055 1.23019 D25 1.36343 0.00000 0.00000 -0.00059 -0.00059 1.36283 D26 -2.82040 0.00000 0.00000 -0.00063 -0.00063 -2.82103 D27 -0.79483 0.00000 0.00000 -0.00059 -0.00059 -0.79542 D28 0.52448 0.00000 0.00000 0.00039 0.00039 0.52487 D29 -2.68591 0.00000 0.00000 0.00036 0.00036 -2.68555 D30 -1.58610 0.00000 0.00000 0.00044 0.00044 -1.58566 D31 1.48670 0.00000 0.00000 0.00041 0.00041 1.48711 D32 2.67372 0.00000 0.00000 0.00038 0.00038 2.67410 D33 -0.53667 0.00000 0.00000 0.00035 0.00035 -0.53632 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000930 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-7.032267D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1036 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1036 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7171 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5463 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7264 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7171 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5463 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7264 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4112 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8061 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6632 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9141 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.859 -DE/DX = 0.0 ! ! A12 A(3,4,14) 108.429 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.9431 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.5346 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9679 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9141 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.5346 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.9431 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.429 -DE/DX = 0.0 ! ! A20 A(6,5,13) 110.859 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9679 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4112 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8061 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6632 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -13.7779 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.3736 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 167.3736 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -11.4749 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.9333 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -177.9063 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 176.8901 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9333 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -177.9063 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 176.8901 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 30.0504 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 153.1929 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -90.8768 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -153.8913 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -30.7488 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 85.1815 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -42.1657 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 78.1186 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -165.8248 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -165.8248 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -45.5405 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 70.516 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 78.1186 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -161.5971 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) -45.5405 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 30.0504 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -153.8913 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -90.8768 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 85.1815 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 153.1929 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -30.7488 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RB3LYP|6-31G(d)|C6H8|JH6415|06-Feb -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-0.7002369879,-0.3290104302,0.0380 077032|C,-0.7002375117,-1.7769632534,-0.1989467443|C,-1.8467508191,-2. 4764929279,-0.173061882|C,-3.1558403493,-1.7892069557,0.1445836049|C,- 3.1558399692,-0.316765129,-0.3055215623|C,-1.8467498512,0.370519991,0. 012123347|H,0.2504988388,0.1685448404,0.2162261542|H,0.2504979123,-2.2 745191434,-0.3771656145|H,-1.8446510799,-3.5550816969,-0.3149856652|H, -3.9974026037,-2.3207445243,-0.315041972|H,-3.3221596617,-0.2640029246 ,-1.3952737506|H,-1.8446493472,1.4491087586,0.1540471295|H,-3.99740167 45,0.2147729878,0.1541043856|H,-3.3221595958,-1.8419690524,1.234335866 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603,-0.00063552,0.00112200,0.00012168,-0.01515524,-0.00003014,0.002629 30,0.00099585,0.00014451,0.00012454,-0.00009847,-0.00063177,-0.0000264 7,0.00116558,-0.03834253,-0.01199575,0.31084094||0.00000025,-0.0000015 7,0.00000132,0.00000025,0.00000157,-0.00000132,0.00000128,-0.00000082, 0.00000495,-0.00000331,-0.00000768,-0.00000742,-0.00000331,0.00000768, 0.00000742,0.00000128,0.00000082,-0.00000495,-0.00000014,-0.00000018,0 .00000152,-0.00000014,0.00000018,-0.00000152,0.00000045,0.00000026,-0. 00000192,0.00000176,-0.00000017,-0.00000259,-0.00000028,0.00000082,0.0 0000299,0.00000045,-0.00000026,0.00000192,0.00000176,0.00000017,0.0000 0259,-0.00000028,-0.00000082,-0.00000299|||@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 2 minutes 9.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 11:02:31 2018.