Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4484. 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 01-Dec-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex2\cyclohexadieneblyp.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine gf print pop=full ---------------------------------------------------------------------- 1/14=-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=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-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; ------------------ cyclohexadieneblyp ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.12094 1.41902 -0.0488 H -0.08763 2.49979 -0.15939 C -1.27135 0.72804 -0.0801 C -1.2713 -0.72804 0.08025 C -0.12093 -1.41901 0.04874 H -0.08764 -2.49983 0.15875 C 1.20215 0.74797 0.18414 H 1.46254 0.86697 1.25885 H 2.00132 1.26624 -0.38056 C 1.20219 -0.74795 -0.18413 H 2.00129 -1.26617 0.38076 H 1.46256 -0.86704 -1.25877 H -2.23568 1.20846 -0.22577 H -2.23565 -1.20856 0.22552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 estimate D2E/DX2 ! ! R2 R(1,3) 1.3423 estimate D2E/DX2 ! ! R3 R(1,7) 1.5017 estimate D2E/DX2 ! ! R4 R(3,4) 1.4649 estimate D2E/DX2 ! ! R5 R(3,13) 1.0872 estimate D2E/DX2 ! ! R6 R(4,5) 1.3423 estimate D2E/DX2 ! ! R7 R(4,14) 1.0872 estimate D2E/DX2 ! ! R8 R(5,6) 1.0869 estimate D2E/DX2 ! ! R9 R(5,10) 1.5017 estimate D2E/DX2 ! ! R10 R(7,8) 1.1122 estimate D2E/DX2 ! ! R11 R(7,9) 1.1073 estimate D2E/DX2 ! ! R12 R(7,10) 1.5406 estimate D2E/DX2 ! ! R13 R(10,11) 1.1073 estimate D2E/DX2 ! ! R14 R(10,12) 1.1121 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.3937 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.6654 estimate D2E/DX2 ! ! A3 A(3,1,7) 121.9157 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.603 estimate D2E/DX2 ! ! A5 A(1,3,13) 122.4001 estimate D2E/DX2 ! ! A6 A(4,3,13) 116.9967 estimate D2E/DX2 ! ! A7 A(3,4,5) 120.6057 estimate D2E/DX2 ! ! A8 A(3,4,14) 116.9963 estimate D2E/DX2 ! ! A9 A(5,4,14) 122.3979 estimate D2E/DX2 ! ! A10 A(4,5,6) 122.3951 estimate D2E/DX2 ! ! A11 A(4,5,10) 121.9173 estimate D2E/DX2 ! ! A12 A(6,5,10) 115.6617 estimate D2E/DX2 ! ! A13 A(1,7,8) 107.9598 estimate D2E/DX2 ! ! A14 A(1,7,9) 110.3417 estimate D2E/DX2 ! ! A15 A(1,7,10) 113.3812 estimate D2E/DX2 ! ! A16 A(8,7,9) 105.8864 estimate D2E/DX2 ! ! A17 A(8,7,10) 109.5654 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.4233 estimate D2E/DX2 ! ! A19 A(5,10,7) 113.3791 estimate D2E/DX2 ! ! A20 A(5,10,11) 110.3398 estimate D2E/DX2 ! ! A21 A(5,10,12) 107.9549 estimate D2E/DX2 ! ! A22 A(7,10,11) 109.4197 estimate D2E/DX2 ! ! A23 A(7,10,12) 109.5707 estimate D2E/DX2 ! ! A24 A(11,10,12) 105.8945 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -179.6716 estimate D2E/DX2 ! ! D2 D(2,1,3,13) 0.4984 estimate D2E/DX2 ! ! D3 D(7,1,3,4) -1.5808 estimate D2E/DX2 ! ! D4 D(7,1,3,13) 178.5892 estimate D2E/DX2 ! ! D5 D(2,1,7,8) 80.0059 estimate D2E/DX2 ! ! D6 D(2,1,7,9) -35.2755 estimate D2E/DX2 ! ! D7 D(2,1,7,10) -158.415 estimate D2E/DX2 ! ! D8 D(3,1,7,8) -98.2055 estimate D2E/DX2 ! ! D9 D(3,1,7,9) 146.5131 estimate D2E/DX2 ! ! D10 D(3,1,7,10) 23.3735 estimate D2E/DX2 ! ! D11 D(1,3,4,5) -10.6136 estimate D2E/DX2 ! ! D12 D(1,3,4,14) 169.2617 estimate D2E/DX2 ! ! D13 D(13,3,4,5) 169.2253 estimate D2E/DX2 ! ! D14 D(13,3,4,14) -10.8994 estimate D2E/DX2 ! ! D15 D(3,4,5,6) -179.6354 estimate D2E/DX2 ! ! D16 D(3,4,5,10) -1.5657 estimate D2E/DX2 ! ! D17 D(14,4,5,6) 0.4963 estimate D2E/DX2 ! ! D18 D(14,4,5,10) 178.566 estimate D2E/DX2 ! ! D19 D(4,5,10,7) 23.3586 estimate D2E/DX2 ! ! D20 D(4,5,10,11) 146.4906 estimate D2E/DX2 ! ! D21 D(4,5,10,12) -98.2222 estimate D2E/DX2 ! ! D22 D(6,5,10,7) -158.4496 estimate D2E/DX2 ! ! D23 D(6,5,10,11) -35.3176 estimate D2E/DX2 ! ! D24 D(6,5,10,12) 79.9696 estimate D2E/DX2 ! ! D25 D(1,7,10,5) -32.5729 estimate D2E/DX2 ! ! D26 D(1,7,10,11) -156.2097 estimate D2E/DX2 ! ! D27 D(1,7,10,12) 88.099 estimate D2E/DX2 ! ! D28 D(8,7,10,5) 88.1029 estimate D2E/DX2 ! ! D29 D(8,7,10,11) -35.5339 estimate D2E/DX2 ! ! D30 D(8,7,10,12) -151.2252 estimate D2E/DX2 ! ! D31 D(9,7,10,5) -156.2163 estimate D2E/DX2 ! ! D32 D(9,7,10,11) 80.1468 estimate D2E/DX2 ! ! D33 D(9,7,10,12) -35.5445 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 -0.120936 1.419017 -0.048797 2 1 0 -0.087629 2.499793 -0.159389 3 6 0 -1.271348 0.728035 -0.080096 4 6 0 -1.271303 -0.728036 0.080253 5 6 0 -0.120932 -1.419009 0.048735 6 1 0 -0.087636 -2.499828 0.158747 7 6 0 1.202147 0.747965 0.184139 8 1 0 1.462540 0.866971 1.258854 9 1 0 2.001322 1.266236 -0.380564 10 6 0 1.202185 -0.747950 -0.184130 11 1 0 2.001291 -1.266166 0.380759 12 1 0 1.462564 -0.867037 -1.258772 13 1 0 -2.235676 1.208460 -0.225773 14 1 0 -2.235653 -1.208562 0.225515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086930 0.000000 3 C 1.342343 2.132277 0.000000 4 C 2.439228 3.446359 1.464874 0.000000 5 C 2.839701 3.924466 2.439232 1.342308 0.000000 6 H 3.924478 5.009733 3.446349 2.132247 1.086914 7 C 1.501705 2.202370 2.487648 2.882243 2.542567 8 H 2.126523 2.660929 3.047332 3.377432 3.032734 9 H 2.153460 2.436041 3.330212 3.859993 3.449464 10 C 2.542579 3.494577 2.882312 2.487657 1.501727 11 H 3.449431 4.340253 3.859973 3.330129 2.153470 12 H 3.032747 3.866172 3.377544 3.047349 2.126431 13 H 2.132552 2.507200 1.087179 2.184876 3.383946 14 H 3.383999 4.302796 2.184878 1.087188 2.132507 6 7 8 9 10 6 H 0.000000 7 C 3.494616 0.000000 8 H 3.866344 1.112196 0.000000 9 H 4.340258 1.107328 1.771268 0.000000 10 C 2.202335 1.540579 2.181274 2.175811 0.000000 11 H 2.436150 2.175779 2.368877 2.644366 1.107347 12 H 2.660543 2.181293 3.056996 2.369043 1.112131 13 H 4.302712 3.492665 3.999692 4.240218 3.955776 14 H 2.507150 3.955778 4.364889 4.944079 3.492664 11 12 13 14 11 H 0.000000 12 H 1.771325 0.000000 13 H 4.944041 4.364831 0.000000 14 H 4.240178 3.999570 2.458792 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 0.120942 -1.419016 -0.048797 2 1 0 0.087640 -2.499793 -0.159389 3 6 0 1.271351 -0.728029 -0.080096 4 6 0 1.271300 0.728042 0.080253 5 6 0 0.120926 1.419010 0.048735 6 1 0 0.087625 2.499828 0.158747 7 6 0 -1.202144 -0.747970 0.184139 8 1 0 -1.462536 -0.866978 1.258854 9 1 0 -2.001316 -1.266245 -0.380564 10 6 0 -1.202188 0.747945 -0.184130 11 1 0 -2.001297 1.266157 0.380759 12 1 0 -1.462568 0.867030 -1.258772 13 1 0 2.235681 -1.208450 -0.225773 14 1 0 2.235648 1.208572 0.225515 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0830117 5.0086222 2.6459961 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.228548048538 -2.681552520799 -0.092213009055 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.228548048538 -2.681552520799 -0.092213009055 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.228548048538 -2.681552520799 -0.092213009055 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.228548048538 -2.681552520799 -0.092213009055 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.165616145366 -4.723923455455 -0.301201601543 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.165616145366 -4.723923455455 -0.301201601543 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 2.402505783302 -1.375775979824 -0.151359547288 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 8 SP 3 bf 19 - 22 2.402505783302 -1.375775979824 -0.151359547288 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 9 SP 1 bf 23 - 26 2.402505783302 -1.375775979824 -0.151359547288 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 2.402505783302 -1.375775979824 -0.151359547288 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 2.402408344046 1.375799439802 0.151656148394 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 12 SP 3 bf 34 - 37 2.402408344046 1.375799439802 0.151656148394 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 13 SP 1 bf 38 - 41 2.402408344046 1.375799439802 0.151656148394 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 2.402408344046 1.375799439802 0.151656148394 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 0.228516317731 2.681539377121 0.092095760138 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 16 SP 3 bf 49 - 52 0.228516317731 2.681539377121 0.092095760138 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 17 SP 1 bf 53 - 56 0.228516317731 2.681539377121 0.092095760138 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 0.228516317731 2.681539377121 0.092095760138 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.165586790910 4.723991002732 0.299988311469 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.165586790910 4.723991002732 0.299988311469 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -2.271722187966 -1.413459288788 0.347972237435 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 C7 Shell 22 SP 3 bf 66 - 69 -2.271722187966 -1.413459288788 0.347972237435 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 C7 Shell 23 SP 1 bf 70 - 73 -2.271722187966 -1.413459288788 0.347972237435 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -2.271722187966 -1.413459288788 0.347972237435 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -2.763792631289 -1.638350254763 2.378889258339 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -2.763792631289 -1.638350254763 2.378889258339 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -3.781939656006 -2.392856348091 -0.719161778984 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -3.781939656006 -2.392856348091 -0.719161778984 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -2.271806738496 1.413410378935 -0.347955315797 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -2.271806738496 1.413410378935 -0.347955315797 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -2.271806738496 1.413410378935 -0.347955315797 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -2.271806738496 1.413410378935 -0.347955315797 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.781902643352 2.392689890496 0.719530189683 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 -3.781902643352 2.392689890496 0.719530189683 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.763852753528 1.638449977232 -2.378734386693 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -2.763852753528 1.638449977232 -2.378734386693 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 4.224825697410 -2.283639443876 -0.426649181148 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 4.224825697410 -2.283639443876 -0.426649181148 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 4.224761647562 2.283870193041 0.426161545909 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 4.224761647562 2.283870193041 0.426161545909 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 218.3679901579 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) = -233.417411989 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0102 ********************************************************************** 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 -- -10.18634 -10.18614 -10.18067 -10.18067 -10.17820 Alpha occ. eigenvalues -- -10.17788 -0.83031 -0.73571 -0.73539 -0.61222 Alpha occ. eigenvalues -- -0.58444 -0.50002 -0.47828 -0.44087 -0.41874 Alpha occ. eigenvalues -- -0.40869 -0.38388 -0.36355 -0.32910 -0.31185 Alpha occ. eigenvalues -- -0.30069 -0.20323 Alpha virt. eigenvalues -- -0.01721 0.08836 0.09756 0.13408 0.13697 Alpha virt. eigenvalues -- 0.14991 0.16857 0.17481 0.19440 0.21601 Alpha virt. eigenvalues -- 0.23697 0.26273 0.26641 0.34698 0.42531 Alpha virt. eigenvalues -- 0.48709 0.50174 0.52889 0.54717 0.58420 Alpha virt. eigenvalues -- 0.58826 0.60857 0.61081 0.63700 0.64832 Alpha virt. eigenvalues -- 0.65621 0.66087 0.71677 0.73288 0.76725 Alpha virt. eigenvalues -- 0.83290 0.85243 0.85693 0.86751 0.87678 Alpha virt. eigenvalues -- 0.90705 0.91015 0.93842 0.94470 0.96795 Alpha virt. eigenvalues -- 1.04664 1.06101 1.07654 1.16830 1.23538 Alpha virt. eigenvalues -- 1.34779 1.36531 1.41158 1.49498 1.51536 Alpha virt. eigenvalues -- 1.58285 1.62095 1.72409 1.75294 1.85135 Alpha virt. eigenvalues -- 1.87252 1.87511 1.93251 1.96242 2.00913 Alpha virt. eigenvalues -- 2.04289 2.06405 2.16602 2.19654 2.21796 Alpha virt. eigenvalues -- 2.23959 2.33850 2.36159 2.39488 2.51274 Alpha virt. eigenvalues -- 2.54011 2.56760 2.61871 2.67860 2.69142 Alpha virt. eigenvalues -- 2.74914 2.96037 3.20048 4.09481 4.16574 Alpha virt. eigenvalues -- 4.17127 4.36359 4.39083 4.62044 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18634 -10.18614 -10.18067 -10.18067 -10.17820 1 1 C 1S 0.01567 -0.01653 0.84832 -0.49045 -0.11859 2 2S 0.00050 -0.00063 0.04220 -0.02448 -0.00638 3 2PX 0.00015 -0.00007 -0.00013 0.00010 -0.00021 4 2PY -0.00014 0.00001 0.00012 -0.00009 -0.00021 5 2PZ 0.00000 0.00003 0.00003 -0.00004 -0.00002 6 3S 0.00314 -0.00515 -0.01281 0.00833 0.00529 7 3PX -0.00192 0.00167 0.00012 -0.00004 0.00118 8 3PY 0.00124 -0.00216 -0.00206 0.00157 0.00156 9 3PZ 0.00025 -0.00037 -0.00033 0.00013 0.00010 10 4XX -0.00044 0.00041 -0.00784 0.00457 0.00091 11 4YY -0.00023 0.00027 -0.00794 0.00458 0.00098 12 4ZZ -0.00033 0.00025 -0.00818 0.00468 0.00101 13 4XY 0.00008 -0.00011 0.00014 -0.00006 -0.00002 14 4XZ 0.00002 -0.00005 -0.00002 0.00003 0.00001 15 4YZ -0.00004 -0.00004 0.00001 -0.00001 0.00000 16 2 H 1S -0.00008 0.00004 -0.00036 0.00020 0.00004 17 2S 0.00035 -0.00029 0.00128 -0.00067 0.00009 18 3 C 1S 0.00049 -0.00100 0.14086 -0.07033 0.69510 19 2S -0.00012 -0.00018 0.00643 -0.00326 0.03455 20 2PX 0.00011 0.00000 0.00030 -0.00017 -0.00010 21 2PY -0.00001 -0.00004 0.00009 -0.00018 -0.00007 22 2PZ 0.00000 0.00005 -0.00002 -0.00001 0.00000 23 3S 0.00037 0.00280 0.00310 -0.00279 -0.00828 24 3PX -0.00013 -0.00131 -0.00214 0.00188 0.00132 25 3PY -0.00035 0.00147 -0.00028 0.00012 0.00068 26 3PZ -0.00001 0.00014 0.00022 -0.00011 -0.00010 27 4XX 0.00000 -0.00005 -0.00154 0.00079 -0.00653 28 4YY 0.00002 -0.00002 -0.00159 0.00078 -0.00683 29 4ZZ -0.00010 -0.00005 -0.00153 0.00074 -0.00679 30 4XY 0.00004 -0.00001 -0.00007 -0.00001 0.00007 31 4XZ -0.00001 0.00002 0.00000 0.00001 -0.00004 32 4YZ 0.00001 -0.00001 -0.00001 0.00001 -0.00002 33 4 C 1S 0.00048 0.00100 0.08656 0.13150 0.68878 34 2S -0.00012 0.00018 0.00393 0.00604 0.03423 35 2PX 0.00011 0.00000 0.00017 0.00029 -0.00010 36 2PY 0.00001 -0.00004 0.00001 -0.00020 0.00007 37 2PZ 0.00000 0.00005 0.00002 0.00001 0.00000 38 3S 0.00038 -0.00280 0.00129 0.00397 -0.00812 39 3PX -0.00014 0.00131 -0.00091 -0.00270 0.00128 40 3PY 0.00034 0.00148 0.00019 0.00024 -0.00071 41 3PZ 0.00001 0.00014 -0.00013 -0.00021 0.00010 42 4XX 0.00000 0.00005 -0.00093 -0.00145 -0.00647 43 4YY 0.00002 0.00002 -0.00098 -0.00147 -0.00677 44 4ZZ -0.00010 0.00005 -0.00095 -0.00141 -0.00673 45 4XY -0.00004 -0.00001 0.00006 0.00002 -0.00006 46 4XZ 0.00001 0.00002 0.00000 0.00001 0.00004 47 4YZ 0.00001 0.00001 0.00000 -0.00001 -0.00002 48 5 C 1S 0.01559 0.01660 0.48785 0.84983 -0.11763 49 2S 0.00050 0.00063 0.02423 0.04235 -0.00632 50 2PX 0.00015 0.00007 -0.00006 -0.00015 -0.00021 51 2PY 0.00014 0.00001 -0.00006 -0.00014 0.00021 52 2PZ 0.00000 0.00003 -0.00001 -0.00004 0.00002 53 3S 0.00312 0.00517 -0.00690 -0.01364 0.00521 54 3PX -0.00192 -0.00168 0.00008 0.00009 0.00117 55 3PY -0.00123 -0.00217 0.00100 0.00239 -0.00153 56 3PZ -0.00024 -0.00037 0.00022 0.00028 -0.00010 57 4XX -0.00044 -0.00041 -0.00449 -0.00789 0.00090 58 4YY -0.00023 -0.00027 -0.00457 -0.00795 0.00098 59 4ZZ -0.00033 -0.00025 -0.00473 -0.00815 0.00100 60 4XY -0.00008 -0.00011 -0.00009 -0.00013 0.00002 61 4XZ -0.00002 -0.00005 0.00000 0.00003 -0.00001 62 4YZ -0.00004 0.00004 0.00000 0.00002 0.00000 63 6 H 1S -0.00007 -0.00004 -0.00021 -0.00036 0.00003 64 2S 0.00035 0.00029 0.00077 0.00122 0.00009 65 7 C 1S 0.70346 -0.70057 -0.01949 0.01204 0.00215 66 2S 0.03533 -0.03571 -0.00120 0.00064 0.00006 67 2PX 0.00006 -0.00004 -0.00022 0.00006 -0.00004 68 2PY -0.00004 -0.00005 0.00000 -0.00012 0.00001 69 2PZ 0.00003 0.00003 0.00003 -0.00012 -0.00002 70 3S -0.01083 0.01909 0.00350 -0.00285 -0.00063 71 3PX -0.00093 0.00150 0.00188 -0.00112 -0.00027 72 3PY 0.00118 0.00224 -0.00013 0.00013 -0.00001 73 3PZ -0.00016 -0.00088 -0.00004 0.00073 0.00013 74 4XX -0.00644 0.00620 -0.00010 0.00005 0.00004 75 4YY -0.00664 0.00602 -0.00003 0.00002 0.00002 76 4ZZ -0.00636 0.00612 0.00009 -0.00010 -0.00004 77 4XY 0.00003 0.00001 0.00017 -0.00008 -0.00004 78 4XZ 0.00002 -0.00006 0.00005 -0.00001 -0.00002 79 4YZ 0.00009 0.00002 -0.00005 0.00001 0.00002 80 8 H 1S -0.00007 -0.00025 -0.00022 0.00006 0.00001 81 2S 0.00205 -0.00190 0.00029 -0.00046 -0.00008 82 9 H 1S -0.00006 -0.00018 -0.00004 0.00010 0.00002 83 2S 0.00178 -0.00206 0.00035 0.00021 0.00007 84 10 C 1S 0.70039 0.70364 -0.01082 -0.02019 0.00213 85 2S 0.03518 0.03586 -0.00072 -0.00116 0.00006 86 2PX 0.00006 0.00004 -0.00016 -0.00017 -0.00004 87 2PY 0.00004 -0.00005 0.00006 -0.00010 -0.00001 88 2PZ -0.00003 0.00003 0.00003 -0.00011 0.00002 89 3S -0.01075 -0.01914 0.00160 0.00422 -0.00060 90 3PX -0.00093 -0.00150 0.00106 0.00191 -0.00026 91 3PY -0.00119 0.00224 0.00005 0.00017 0.00000 92 3PZ 0.00016 -0.00088 -0.00033 0.00066 -0.00013 93 4XX -0.00641 -0.00622 -0.00006 -0.00010 0.00004 94 4YY -0.00662 -0.00605 -0.00002 -0.00003 0.00002 95 4ZZ -0.00633 -0.00615 0.00002 0.00013 -0.00004 96 4XY -0.00003 0.00001 -0.00011 -0.00016 0.00004 97 4XZ -0.00002 -0.00006 -0.00004 -0.00003 0.00002 98 4YZ 0.00009 -0.00002 -0.00004 -0.00003 0.00002 99 11 H 1S -0.00006 0.00018 0.00002 -0.00010 0.00002 100 2S 0.00177 0.00206 0.00041 0.00000 0.00007 101 12 H 1S -0.00007 0.00025 -0.00016 -0.00016 0.00001 102 2S 0.00204 0.00191 0.00002 0.00054 -0.00008 103 13 H 1S -0.00003 0.00007 -0.00006 0.00000 -0.00032 104 2S 0.00011 0.00040 0.00064 -0.00036 0.00115 105 14 H 1S -0.00003 -0.00007 -0.00006 -0.00003 -0.00031 106 2S 0.00011 -0.00040 0.00038 0.00064 0.00115 6 7 8 9 10 O O O O O Eigenvalues -- -10.17788 -0.83031 -0.73571 -0.73539 -0.61222 1 1 C 1S 0.10434 -0.09345 0.01337 -0.12707 -0.01630 2 2S 0.00567 0.17797 -0.02600 0.24759 0.03185 3 2PX 0.00014 0.00897 -0.11127 0.01577 0.17699 4 2PY 0.00015 0.05392 -0.01222 0.01932 0.00992 5 2PZ -0.00001 0.00480 0.00836 0.00445 -0.02476 6 3S -0.00855 0.11453 -0.02335 0.19636 0.04512 7 3PX -0.00106 -0.00191 -0.01988 -0.00154 0.04358 8 3PY -0.00327 0.00371 -0.00462 -0.00224 0.00772 9 3PZ -0.00016 0.00039 0.00140 0.00039 -0.00628 10 4XX -0.00067 0.00322 0.00219 0.00280 -0.00229 11 4YY -0.00077 0.00206 -0.00011 0.00071 0.00003 12 4ZZ -0.00088 -0.00996 0.00163 -0.01210 -0.00186 13 4XY 0.00005 0.00092 -0.00963 0.00155 0.00825 14 4XZ -0.00003 -0.00143 -0.00123 -0.00183 0.00177 15 4YZ 0.00001 0.00130 0.00062 0.00177 -0.00138 16 2 H 1S -0.00007 0.03730 -0.00361 0.07614 0.00677 17 2S -0.00029 0.00380 -0.00137 0.01650 0.00274 18 3 C 1S -0.69117 -0.09455 0.10646 -0.07142 -0.08170 19 2S -0.03492 0.18041 -0.20800 0.14183 0.16633 20 2PX 0.00019 -0.05320 -0.00163 -0.06319 -0.01276 21 2PY -0.00030 0.02127 -0.04069 -0.08237 -0.10011 22 2PZ -0.00003 0.00603 -0.00471 -0.00072 -0.01323 23 3S 0.01773 0.11773 -0.15079 0.09303 0.12222 24 3PX -0.00407 -0.00428 -0.01013 0.01019 0.02883 25 3PY 0.00310 0.00420 -0.00776 -0.01909 -0.02990 26 3PZ 0.00056 0.00032 -0.00007 -0.00161 -0.00661 27 4XX 0.00619 0.00286 0.00109 0.00650 0.00383 28 4YY 0.00604 0.00287 -0.00519 -0.00714 -0.00766 29 4ZZ 0.00647 -0.01026 0.01053 -0.00642 -0.00662 30 4XY -0.00016 0.00053 0.00092 0.00511 -0.00013 31 4XZ 0.00000 -0.00116 0.00115 -0.00107 -0.00078 32 4YZ -0.00006 0.00142 -0.00213 -0.00022 -0.00006 33 4 C 1S 0.69746 -0.09455 0.10689 0.07079 0.08169 34 2S 0.03523 0.18042 -0.20884 -0.14059 -0.16630 35 2PX -0.00019 -0.05321 -0.00126 0.06320 0.01279 36 2PY -0.00029 -0.02126 0.04020 -0.08263 -0.10014 37 2PZ -0.00003 -0.00605 0.00472 -0.00073 -0.01320 38 3S -0.01780 0.11773 -0.15134 -0.09213 -0.12219 39 3PX 0.00408 -0.00428 -0.01020 -0.01013 -0.02882 40 3PY 0.00310 -0.00420 0.00764 -0.01914 -0.02991 41 3PZ 0.00057 -0.00032 0.00006 -0.00160 -0.00660 42 4XX -0.00625 0.00286 0.00105 -0.00650 -0.00383 43 4YY -0.00610 0.00287 -0.00515 0.00717 0.00766 44 4ZZ -0.00653 -0.01026 0.01057 0.00636 0.00662 45 4XY -0.00016 -0.00053 -0.00089 0.00511 -0.00013 46 4XZ 0.00000 0.00116 -0.00116 -0.00107 -0.00078 47 4YZ 0.00006 0.00142 -0.00212 0.00024 0.00007 48 5 C 1S -0.10539 -0.09346 0.01412 0.12698 0.01631 49 2S -0.00573 0.17798 -0.02746 -0.24743 -0.03188 50 2PX -0.00014 0.00898 -0.11137 -0.01512 -0.17699 51 2PY 0.00016 -0.05392 0.01233 0.01924 0.00991 52 2PZ -0.00001 -0.00479 -0.00834 0.00450 -0.02477 53 3S 0.00860 0.11454 -0.02451 -0.19622 -0.04514 54 3PX 0.00107 -0.00191 -0.01987 0.00166 -0.04358 55 3PY -0.00329 -0.00371 0.00461 -0.00227 0.00771 56 3PZ -0.00016 -0.00039 -0.00141 0.00041 -0.00629 57 4XX 0.00068 0.00322 0.00217 -0.00282 0.00229 58 4YY 0.00078 0.00207 -0.00012 -0.00072 -0.00003 59 4ZZ 0.00089 -0.00996 0.00170 0.01209 0.00186 60 4XY 0.00005 -0.00092 0.00964 0.00150 0.00825 61 4XZ -0.00003 0.00143 0.00121 -0.00184 0.00177 62 4YZ -0.00001 0.00129 0.00061 -0.00176 0.00138 63 6 H 1S 0.00007 0.03730 -0.00405 -0.07612 -0.00677 64 2S 0.00029 0.00380 -0.00147 -0.01650 -0.00275 65 7 C 1S -0.00158 -0.08894 -0.11053 -0.06464 0.09966 66 2S -0.00028 0.16590 0.21401 0.12462 -0.20099 67 2PX 0.00004 0.03813 -0.02293 0.04499 0.01752 68 2PY 0.00000 0.01953 0.03957 -0.06603 0.09944 69 2PZ 0.00002 -0.01075 -0.00822 -0.00040 -0.02952 70 3S 0.00343 0.13047 0.18420 0.10886 -0.19900 71 3PX 0.00111 0.00740 -0.01051 0.00694 0.01098 72 3PY 0.00059 0.00398 0.00524 -0.01488 0.03776 73 3PZ -0.00049 0.00118 -0.00153 0.00204 -0.01318 74 4XX -0.00009 0.00180 -0.00531 0.00611 0.00042 75 4YY -0.00005 0.00132 0.00351 -0.00676 0.01030 76 4ZZ -0.00004 -0.00319 0.00002 -0.00075 -0.00399 77 4XY 0.00001 -0.00046 0.00174 -0.00409 -0.00252 78 4XZ -0.00002 -0.00094 0.00126 -0.00099 -0.00146 79 4YZ -0.00004 -0.00087 -0.00148 0.00243 -0.00406 80 8 H 1S -0.00010 0.04226 0.06662 0.03872 -0.09241 81 2S 0.00014 0.00201 0.01523 0.00587 -0.03347 82 9 H 1S -0.00008 0.03980 0.07065 0.04036 -0.09367 83 2S -0.00012 0.00520 0.01520 0.00869 -0.03605 84 10 C 1S 0.00160 -0.08894 -0.11016 0.06529 -0.09966 85 2S 0.00028 0.16591 0.21328 -0.12587 0.20099 86 2PX -0.00004 0.03813 -0.02318 -0.04485 -0.01752 87 2PY 0.00000 -0.01953 -0.03995 -0.06580 0.09944 88 2PZ 0.00002 0.01075 0.00821 -0.00044 -0.02954 89 3S -0.00344 0.13047 0.18356 -0.10993 0.19900 90 3PX -0.00112 0.00740 -0.01055 -0.00688 -0.01098 91 3PY 0.00059 -0.00398 -0.00533 -0.01485 0.03776 92 3PZ -0.00049 -0.00118 0.00155 0.00203 -0.01318 93 4XX 0.00009 0.00180 -0.00535 -0.00608 -0.00043 94 4YY 0.00005 0.00132 0.00354 0.00674 -0.01030 95 4ZZ 0.00004 -0.00319 0.00002 0.00075 0.00400 96 4XY 0.00001 0.00046 -0.00176 -0.00408 -0.00252 97 4XZ -0.00002 0.00094 -0.00127 -0.00099 -0.00146 98 4YZ 0.00004 -0.00087 -0.00150 -0.00242 0.00406 99 11 H 1S 0.00008 0.03981 0.07041 -0.04077 0.09367 100 2S 0.00012 0.00520 0.01516 -0.00878 0.03605 101 12 H 1S 0.00010 0.04227 0.06640 -0.03911 0.09243 102 2S -0.00014 0.00201 0.01520 -0.00596 0.03348 103 13 H 1S 0.00030 0.03717 -0.06367 0.03953 0.07812 104 2S -0.00037 0.00395 -0.01384 0.00183 0.02241 105 14 H 1S -0.00031 0.03717 -0.06390 -0.03915 -0.07811 106 2S 0.00038 0.00395 -0.01385 -0.00174 -0.02241 11 12 13 14 15 O O O O O Eigenvalues -- -0.58444 -0.50002 -0.47828 -0.44087 -0.41874 1 1 C 1S -0.10292 -0.00686 0.05634 -0.03372 0.00099 2 2S 0.21023 0.01443 -0.11783 0.06931 -0.00220 3 2PX -0.00108 -0.00918 0.07460 0.02568 0.27576 4 2PY -0.07194 -0.21193 0.11413 -0.02895 0.02892 5 2PZ -0.00556 -0.01758 0.04628 0.07942 -0.04490 6 3S 0.17037 0.03052 -0.11283 0.10017 -0.02273 7 3PX -0.01071 0.00295 0.03217 0.00654 0.08239 8 3PY -0.04304 -0.07098 0.05184 -0.00771 -0.00402 9 3PZ -0.00322 -0.00528 0.02094 0.03989 -0.01916 10 4XX -0.00756 0.00271 0.01119 -0.00915 0.00183 11 4YY 0.00439 0.00176 -0.01041 0.00483 -0.00388 12 4ZZ -0.00847 0.00017 0.00537 -0.00094 -0.00010 13 4XY 0.00032 -0.00083 0.00115 0.00101 0.00536 14 4XZ -0.00038 -0.00032 -0.00337 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0.04544 -0.50567 12 4ZZ -0.39491 -0.41682 0.00528 -0.09934 -0.22939 13 4XY 0.03776 0.42048 0.68235 0.68660 -0.05441 14 4XZ 0.00427 0.05533 0.10079 0.02804 -0.13868 15 4YZ 0.10762 -0.00877 0.01548 -0.08022 -0.01784 16 2 H 1S -0.15189 0.16013 -0.21698 -0.04069 0.22384 17 2S 0.31288 0.03312 0.09610 -0.00747 0.04007 18 3 C 1S 0.05515 0.02915 0.02172 -0.00171 0.06892 19 2S 0.25961 -0.14787 -0.12188 -0.12379 -0.12057 20 2PX 0.12391 0.40743 0.20029 0.30913 0.09496 21 2PY 0.12467 0.32698 -0.02908 0.35776 -0.04410 22 2PZ -0.01393 -0.00142 -0.02678 0.01023 -0.01953 23 3S -2.81073 -1.17244 -0.94810 -0.20038 -2.16244 24 3PX 1.68381 0.58096 0.38150 0.92257 0.91723 25 3PY -0.31166 0.23143 0.46201 1.51611 -0.72037 26 3PZ -0.16318 -0.06120 -0.01653 0.13930 -0.13580 27 4XX -0.48086 -0.20573 -0.52560 -0.62873 0.36349 28 4YY 0.13526 -0.13655 0.29272 0.50936 -0.49390 29 4ZZ 0.39296 0.27595 0.15139 0.06854 0.33064 30 4XY -0.16983 -0.45918 -0.09823 -0.50788 -0.63104 31 4XZ 0.11240 0.08279 0.08926 -0.01958 -0.07715 32 4YZ 0.01781 0.14765 -0.00395 0.07857 -0.07689 33 4 C 1S -0.05513 0.02917 0.02170 0.00171 -0.06892 34 2S -0.25968 -0.14777 -0.12191 0.12385 0.12063 35 2PX -0.12374 0.40756 0.20023 -0.30923 -0.09500 36 2PY 0.12451 -0.32709 0.02916 0.35778 -0.04403 37 2PZ -0.01398 0.00154 0.02681 0.01018 -0.01959 38 3S 2.81031 -1.17405 -0.94746 0.20077 2.16245 39 3PX -1.68357 0.58193 0.38106 -0.92280 -0.91717 40 3PY -0.31184 -0.23135 -0.46187 1.51624 -0.72047 41 3PZ -0.16308 0.06135 0.01661 0.13907 -0.13559 42 4XX 0.48084 -0.20604 -0.52545 0.62888 -0.36346 43 4YY -0.13538 -0.13643 0.29266 -0.50943 0.49388 44 4ZZ -0.39281 0.27613 0.15128 -0.06858 -0.33068 45 4XY -0.16957 0.45919 0.09808 -0.50785 -0.63118 46 4XZ 0.11234 -0.08310 -0.08923 -0.01938 -0.07698 47 4YZ -0.01778 0.14775 -0.00393 -0.07868 0.07679 48 5 C 1S 0.05985 -0.05426 0.01267 0.00389 0.04824 49 2S 0.08012 0.15223 0.01967 -0.19166 -0.07422 50 2PX -0.15956 0.29321 0.30368 -0.41225 -0.17704 51 2PY 0.20628 -0.20722 -0.06052 0.18914 0.08333 52 2PZ 0.00643 -0.00995 0.01985 -0.01447 -0.00172 53 3S -3.00714 1.35552 0.16021 -0.73245 -1.78673 54 3PX -0.05487 0.58073 1.00653 -1.43855 0.16986 55 3PY 1.22402 -0.56887 -0.00274 0.05683 0.85253 56 3PZ 0.16853 -0.05271 0.07915 -0.22440 0.09885 57 4XX -0.21543 0.68339 -0.29601 -0.13851 -0.62325 58 4YY -0.23409 -0.34934 0.40741 -0.04556 0.50572 59 4ZZ 0.39467 -0.41710 0.00534 0.09935 0.22938 60 4XY 0.03768 -0.42054 -0.68221 0.68670 -0.05438 61 4XZ 0.00410 -0.05518 -0.10066 0.02795 -0.13875 62 4YZ -0.10733 -0.00863 0.01524 0.08031 0.01773 63 6 H 1S 0.15198 0.16000 -0.21697 0.04076 -0.22386 64 2S -0.31293 0.03329 0.09606 0.00739 -0.04006 65 7 C 1S -0.01115 0.01261 -0.04064 0.00203 0.04649 66 2S 0.19448 -0.01779 0.10977 0.00223 0.02306 67 2PX -0.11374 -0.07575 0.20473 0.12040 -0.13451 68 2PY 0.23112 0.09829 -0.09647 -0.14965 0.06510 69 2PZ -0.03764 0.01892 -0.03735 0.00371 0.02633 70 3S -0.75667 -0.15853 0.76883 0.22383 -1.45366 71 3PX -0.72178 -0.11496 0.38343 0.53001 -0.40377 72 3PY 0.60528 -0.11546 -0.26368 -0.77517 -0.05181 73 3PZ 0.04581 -0.12820 -0.08944 0.06950 0.15568 74 4XX -0.55990 0.09422 0.19175 0.36885 0.01783 75 4YY 0.60187 -0.15997 -0.08247 -0.36441 -0.06026 76 4ZZ -0.13239 0.12358 -0.19640 0.02678 0.16558 77 4XY 0.09332 0.16194 -0.33459 -0.12383 0.36810 78 4XZ 0.09047 0.11286 -0.17889 -0.07460 0.03777 79 4YZ -0.25643 -0.15974 0.04706 0.14778 0.00313 80 8 H 1S 0.07830 -0.01109 0.00526 -0.03289 0.01154 81 2S -0.03992 0.05788 0.00897 0.00775 0.02607 82 9 H 1S 0.10644 -0.08070 0.07906 -0.01902 -0.03158 83 2S 0.03527 0.00360 0.01535 0.02222 0.12831 84 10 C 1S 0.01117 0.01261 -0.04064 -0.00202 -0.04650 85 2S -0.19454 -0.01769 0.10974 -0.00227 -0.02303 86 2PX 0.11364 -0.07583 0.20472 -0.12041 0.13450 87 2PY 0.23106 -0.09841 0.09648 -0.14966 0.06509 88 2PZ -0.03768 -0.01891 0.03733 0.00370 0.02629 89 3S 0.75640 -0.15897 0.76882 -0.22388 1.45365 90 3PX 0.72161 -0.11530 0.38337 -0.52998 0.40376 91 3PY 0.60529 0.11518 0.26365 -0.77521 -0.05174 92 3PZ 0.04593 0.12815 0.08941 0.06966 0.15592 93 4XX 0.55988 0.09383 0.19179 -0.36884 -0.01783 94 4YY -0.60195 -0.15967 -0.08249 0.36442 0.06027 95 4ZZ 0.13256 0.12364 -0.19642 -0.02676 -0.16564 96 4XY 0.09324 -0.16202 0.33456 -0.12391 0.36807 97 4XZ 0.09037 -0.11283 0.17879 -0.07458 0.03768 98 4YZ 0.25626 -0.15985 0.04707 -0.14779 -0.00314 99 11 H 1S -0.10647 -0.08061 0.07901 0.01900 0.03150 100 2S -0.03529 0.00361 0.01533 -0.02221 -0.12834 101 12 H 1S -0.07832 -0.01114 0.00529 0.03291 -0.01146 102 2S 0.03997 0.05793 0.00894 -0.00770 -0.02602 103 13 H 1S 0.09957 -0.06207 0.18076 -0.00709 -0.29048 104 2S -0.38850 -0.07418 -0.10629 -0.01252 -0.09963 105 14 H 1S -0.09961 -0.06196 0.18071 0.00706 0.29049 106 2S 0.38848 -0.07442 -0.10621 0.01256 0.09961 101 102 103 104 105 V V V V V Eigenvalues -- 4.09481 4.16574 4.17127 4.36359 4.39083 1 1 C 1S -0.16091 -0.29561 -0.13821 -0.26717 0.05321 2 2S 1.13932 1.82650 0.77974 1.55332 -0.20533 3 2PX 0.08432 0.01631 -0.17222 -0.03272 0.17188 4 2PY 0.06927 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0.24566 0.23451 -0.35002 25 3PY -0.01697 0.14257 0.04477 0.03082 0.16194 26 3PZ -0.00819 -0.00077 -0.03321 -0.02548 0.04578 27 4XX -1.07694 -0.45035 0.82073 0.45099 -1.00455 28 4YY -0.95421 -0.63160 0.65034 0.35787 -1.15947 29 4ZZ -1.03953 -0.56824 0.73453 0.30010 -0.90430 30 4XY 0.00671 0.05392 0.07802 0.12355 -0.10717 31 4XZ 0.00891 0.00130 -0.00376 -0.01377 -0.00873 32 4YZ 0.01468 -0.01798 -0.01860 -0.00933 -0.02268 33 4 C 1S -0.26881 0.14356 0.19135 0.08654 0.24383 34 2S 1.78565 -0.95185 -1.03565 -0.44329 -1.42760 35 2PX -0.01789 0.10143 -0.15724 -0.15352 -0.11868 36 2PY -0.03936 -0.14682 0.06963 0.10591 -0.06533 37 2PZ -0.00561 -0.00248 -0.00426 -0.00537 -0.02444 38 3S 0.60034 -0.35658 -0.90246 -0.74353 -1.74827 39 3PX 0.03702 -0.03841 0.24595 0.23481 0.34976 40 3PY 0.01696 0.14253 -0.04493 -0.03070 0.16192 41 3PZ 0.00813 -0.00067 0.03328 0.02556 0.04586 42 4XX -1.07685 0.45160 0.82006 0.45165 1.00432 43 4YY -0.95410 0.63261 0.64941 0.35868 1.15927 44 4ZZ -1.03942 0.56936 0.73371 0.30071 0.90414 45 4XY -0.00670 0.05380 -0.07809 -0.12362 -0.10711 46 4XZ -0.00889 0.00127 0.00376 0.01378 -0.00874 47 4YZ 0.01469 0.01796 -0.01865 -0.00935 0.02266 48 5 C 1S -0.16088 0.29544 -0.13862 -0.26720 -0.05303 49 2S 1.13917 -1.82558 0.78222 1.55336 0.20423 50 2PX 0.08432 -0.01656 -0.17220 -0.03287 -0.17188 51 2PY -0.06929 -0.04812 0.06420 0.14179 0.07184 52 2PZ -0.00120 -0.00953 -0.00278 0.01209 -0.01314 53 3S 0.21818 -0.92620 0.64666 1.75686 0.49637 54 3PX 0.00095 -0.00701 0.23891 -0.07666 0.29206 55 3PY 0.06516 0.08851 -0.13418 -0.38633 -0.17290 56 3PZ -0.01155 0.00379 -0.01984 -0.05639 0.02447 57 4XX -0.56050 1.14301 -0.54927 -1.27951 -0.26045 58 4YY -0.63416 1.14017 -0.56556 -1.03620 -0.20601 59 4ZZ -0.62107 1.14535 -0.50586 -1.00087 -0.17249 60 4XY -0.02981 -0.02945 0.16098 0.00758 0.14290 61 4XZ 0.00872 0.00429 0.01752 -0.02197 0.01269 62 4YZ 0.00426 0.00609 0.02698 -0.01569 -0.00509 63 6 H 1S 0.08167 -0.12128 0.07269 0.07886 0.02863 64 2S -0.14592 0.20272 -0.08920 -0.14052 -0.00933 65 7 C 1S -0.10926 -0.10192 -0.26792 0.21118 0.25150 66 2S 0.65537 0.48081 1.46552 -1.14539 -1.35219 67 2PX 0.04873 0.05340 -0.01455 0.09655 0.02200 68 2PY 0.00693 -0.06338 0.02089 -0.03436 0.06112 69 2PZ -0.00103 -0.02263 -0.00842 -0.00719 -0.01434 70 3S 0.37545 0.49092 1.04302 -1.31506 -1.70427 71 3PX -0.07354 -0.07414 -0.01536 -0.23937 -0.01036 72 3PY -0.07774 0.08779 -0.10002 0.06751 -0.11115 73 3PZ -0.06333 0.06823 0.03011 -0.05070 0.00394 74 4XX -0.38002 -0.24265 -0.99000 0.92830 0.91030 75 4YY -0.36687 -0.38629 -0.88845 0.76231 1.07984 76 4ZZ -0.42410 -0.39125 -1.04245 0.77985 0.93598 77 4XY -0.04470 -0.08155 -0.02225 -0.11041 -0.00119 78 4XZ -0.01352 -0.02392 -0.01686 -0.03956 0.00473 79 4YZ -0.00635 0.02832 -0.02384 0.06200 -0.05229 80 8 H 1S 0.06042 0.02634 0.09152 -0.00667 -0.01728 81 2S -0.11500 -0.19290 -0.31331 0.20053 0.29503 82 9 H 1S 0.02636 0.02702 0.07566 -0.03951 -0.02448 83 2S -0.16198 -0.09990 -0.26447 0.15546 0.27022 84 10 C 1S -0.10927 0.10155 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0.08423 0.04322 -0.13589 105 14 H 1S 0.12414 -0.05418 -0.07378 -0.03068 -0.07097 106 2S -0.23407 0.08915 0.08403 0.04329 0.13592 106 V Eigenvalues -- 4.62044 1 1 C 1S 0.16914 2 2S -0.92154 3 2PX 0.08586 4 2PY 0.12306 5 2PZ 0.00994 6 3S -2.13947 7 3PX 0.06491 8 3PY -0.63250 9 3PZ -0.06443 10 4XX 0.95398 11 4YY 0.66632 12 4ZZ 0.59278 13 4XY 0.01987 14 4XZ -0.05740 15 4YZ -0.00375 16 2 H 1S -0.03846 17 2S 0.05671 18 3 C 1S -0.20037 19 2S 1.05587 20 2PX 0.16017 21 2PY -0.02005 22 2PZ -0.00725 23 3S 2.26759 24 3PX -0.67425 25 3PY 0.40453 26 3PZ 0.07370 27 4XX -0.85239 28 4YY -1.00319 29 4ZZ -0.70165 30 4XY -0.15701 31 4XZ -0.00582 32 4YZ -0.03650 33 4 C 1S 0.20038 34 2S -1.05588 35 2PX -0.16020 36 2PY -0.02004 37 2PZ -0.00728 38 3S -2.26772 39 3PX 0.67434 40 3PY 0.40460 41 3PZ 0.07376 42 4XX 0.85245 43 4YY 1.00323 44 4ZZ 0.70167 45 4XY -0.15703 46 4XZ -0.00581 47 4YZ 0.03644 48 5 C 1S -0.16916 49 2S 0.92156 50 2PX -0.08590 51 2PY 0.12307 52 2PZ 0.00990 53 3S 2.13967 54 3PX -0.06493 55 3PY 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1.99186 49 2S 0.70819 50 2PX 0.74663 51 2PY 0.73949 52 2PZ 0.56637 53 3S 0.52842 54 3PX 0.17770 55 3PY 0.23343 56 3PZ 0.41771 57 4XX 0.00061 58 4YY 0.01392 59 4ZZ -0.02389 60 4XY 0.00956 61 4XZ 0.00670 62 4YZ 0.00182 63 6 H 1S 0.53324 64 2S 0.34188 65 7 C 1S 1.99209 66 2S 0.67956 67 2PX 0.70648 68 2PY 0.69338 69 2PZ 0.70836 70 3S 0.59896 71 3PX 0.30008 72 3PY 0.25672 73 3PZ 0.33754 74 4XX 0.00061 75 4YY -0.00257 76 4ZZ 0.00639 77 4XY 0.00979 78 4XZ 0.00714 79 4YZ 0.00530 80 8 H 1S 0.52379 81 2S 0.32863 82 9 H 1S 0.52696 83 2S 0.33316 84 10 C 1S 1.99209 85 2S 0.67957 86 2PX 0.70648 87 2PY 0.69337 88 2PZ 0.70838 89 3S 0.59895 90 3PX 0.30009 91 3PY 0.25673 92 3PZ 0.33751 93 4XX 0.00060 94 4YY -0.00258 95 4ZZ 0.00640 96 4XY 0.00979 97 4XZ 0.00714 98 4YZ 0.00530 99 11 H 1S 0.52695 100 2S 0.33316 101 12 H 1S 0.52381 102 2S 0.32859 103 13 H 1S 0.53372 104 2S 0.34367 105 14 H 1S 0.53372 106 2S 0.34368 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922735 0.361645 0.670233 -0.031659 -0.037632 0.000226 2 H 0.361645 0.604671 -0.035668 0.005226 0.000226 0.000012 3 C 0.670233 -0.035668 4.826096 0.429091 -0.031657 0.005227 4 C -0.031659 0.005226 0.429091 4.826052 0.670260 -0.035669 5 C -0.037632 0.000226 -0.031657 0.670260 4.922733 0.361645 6 H 0.000226 0.000012 0.005227 -0.035669 0.361645 0.604674 7 C 0.372548 -0.055440 -0.030624 -0.028924 -0.028676 0.004291 8 H -0.041598 0.002227 -0.006247 0.003184 0.001165 -0.000053 9 H -0.030328 -0.004138 0.002295 0.000787 0.003497 -0.000150 10 C -0.028669 0.004291 -0.028933 -0.030620 0.372539 -0.055444 11 H 0.003497 -0.000150 0.000788 0.002293 -0.030332 -0.004134 12 H 0.001165 -0.000053 0.003185 -0.006247 -0.041596 0.002226 13 H -0.049837 -0.007566 0.361990 -0.049147 0.006186 -0.000167 14 H 0.006187 -0.000167 -0.049149 0.361989 -0.049842 -0.007568 7 8 9 10 11 12 1 C 0.372548 -0.041598 -0.030328 -0.028669 0.003497 0.001165 2 H -0.055440 0.002227 -0.004138 0.004291 -0.000150 -0.000053 3 C -0.030624 -0.006247 0.002295 -0.028933 0.000788 0.003185 4 C -0.028924 0.003184 0.000787 -0.030620 0.002293 -0.006247 5 C -0.028676 0.001165 0.003497 0.372539 -0.030332 -0.041596 6 H 0.004291 -0.000053 -0.000150 -0.055444 -0.004134 0.002226 7 C 5.040183 0.360152 0.365529 0.362441 -0.032521 -0.035383 8 H 0.360152 0.609764 -0.037894 -0.035395 -0.009116 0.006395 9 H 0.365529 -0.037894 0.600978 -0.032517 0.001306 -0.009113 10 C 0.362441 -0.035395 -0.032517 5.040195 0.365533 0.360143 11 H -0.032521 -0.009116 0.001306 0.365533 0.600970 -0.037885 12 H -0.035383 0.006395 -0.009113 0.360143 -0.037885 0.609735 13 H 0.006348 -0.000180 -0.000145 -0.000089 0.000009 0.000013 14 H -0.000089 0.000013 0.000009 0.006349 -0.000145 -0.000181 13 14 1 C -0.049837 0.006187 2 H -0.007566 -0.000167 3 C 0.361990 -0.049149 4 C -0.049147 0.361989 5 C 0.006186 -0.049842 6 H -0.000167 -0.007568 7 C 0.006348 -0.000089 8 H -0.000180 0.000013 9 H -0.000145 0.000009 10 C -0.000089 0.006349 11 H 0.000009 -0.000145 12 H 0.000013 -0.000181 13 H 0.615725 -0.005753 14 H -0.005753 0.615745 Mulliken charges: 1 1 C -0.118515 2 H 0.124883 3 C -0.116626 4 C -0.116616 5 C -0.118516 6 H 0.124884 7 C -0.299835 8 H 0.147583 9 H 0.139884 10 C -0.299824 11 H 0.139886 12 H 0.147596 13 H 0.122613 14 H 0.122602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006368 3 C 0.005987 4 C 0.005986 5 C 0.006368 7 C -0.012368 10 C -0.012341 Electronic spatial extent (au): = 510.9380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4280 Y= 0.0002 Z= -0.0005 Tot= 0.4280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1729 YY= -34.7558 ZZ= -38.5373 XY= 0.0001 XZ= -0.0007 YZ= 0.3990 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6491 YY= 1.0662 ZZ= -2.7153 XY= 0.0001 XZ= -0.0007 YZ= 0.3990 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6543 YYY= 0.0013 ZZZ= -0.0009 XYY= -0.6956 XXY= 0.0000 XXZ= -0.0011 XZZ= -2.9748 YZZ= 0.0000 YYZ= -0.0033 XYZ= 0.4070 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9981 YYYY= -298.6812 ZZZZ= -58.1334 XXXY= 0.0008 XXXZ= -0.0042 YYYX= 0.0010 YYYZ= 3.7581 ZZZX= -0.0006 ZZZY= -1.5735 XXYY= -104.0443 XXZZ= -65.0917 YYZZ= -66.6100 XXYZ= 2.9531 YYXZ= -0.0014 ZZXY= -0.0008 N-N= 2.183679901579D+02 E-N=-9.765199589748D+02 KE= 2.310704704131D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186338 15.882195 2 O -10.186138 15.887973 3 O -10.180673 15.878435 4 O -10.180668 15.878925 5 O -10.178200 15.878767 6 O -10.177880 15.886305 7 O -0.830313 1.424455 8 O -0.735710 1.479414 9 O -0.735386 1.570387 10 O -0.612225 1.435799 11 O -0.584442 1.399917 12 O -0.500024 0.935331 13 O -0.478277 1.209768 14 O -0.440874 1.000642 15 O -0.418737 1.378052 16 O -0.408688 1.207542 17 O -0.383881 1.203050 18 O -0.363552 1.065114 19 O -0.329095 1.375327 20 O -0.311850 1.341024 21 O -0.300687 1.026152 22 O -0.203228 1.190661 23 V -0.017212 1.267589 24 V 0.088363 1.112569 25 V 0.097561 1.115072 26 V 0.134081 0.915258 27 V 0.136974 1.050310 28 V 0.149907 1.000511 29 V 0.168573 1.266098 30 V 0.174812 1.226785 31 V 0.194404 1.177339 32 V 0.216013 1.086323 33 V 0.236974 1.438419 34 V 0.262731 1.660861 35 V 0.266407 1.447934 36 V 0.346983 1.431894 37 V 0.425305 1.887515 38 V 0.487087 1.512809 39 V 0.501745 1.714002 40 V 0.528892 1.953548 41 V 0.547172 1.769069 42 V 0.584203 2.162277 43 V 0.588260 1.974988 44 V 0.608571 2.151264 45 V 0.610812 2.059510 46 V 0.637000 2.108457 47 V 0.648319 2.476700 48 V 0.656211 2.009698 49 V 0.660865 2.313157 50 V 0.716774 2.239412 51 V 0.732885 2.198784 52 V 0.767253 2.558269 53 V 0.832898 2.604861 54 V 0.852429 2.738476 55 V 0.856931 2.494048 56 V 0.867507 2.719462 57 V 0.876780 2.633486 58 V 0.907052 2.702122 59 V 0.910145 2.464268 60 V 0.938422 2.609077 61 V 0.944699 2.675726 62 V 0.967955 2.497215 63 V 1.046644 2.081698 64 V 1.061013 2.260360 65 V 1.076537 2.200461 66 V 1.168301 2.278632 67 V 1.235385 2.286407 68 V 1.347787 2.475729 69 V 1.365313 2.406122 70 V 1.411576 2.460152 71 V 1.494981 2.628975 72 V 1.515361 2.708968 73 V 1.582845 2.713967 74 V 1.620948 2.787278 75 V 1.724085 3.066643 76 V 1.752936 2.803395 77 V 1.851348 3.071059 78 V 1.872519 3.153130 79 V 1.875106 3.142390 80 V 1.932510 3.326596 81 V 1.962416 3.505490 82 V 2.009135 3.468648 83 V 2.042892 3.295009 84 V 2.064054 3.407120 85 V 2.166022 3.491923 86 V 2.196542 3.569461 87 V 2.217959 3.540565 88 V 2.239592 3.489108 89 V 2.338498 3.661900 90 V 2.361591 3.714368 91 V 2.394881 3.749338 92 V 2.512738 3.905774 93 V 2.540109 4.147907 94 V 2.567601 3.887248 95 V 2.618708 4.105447 96 V 2.678603 4.283405 97 V 2.691418 4.611956 98 V 2.749138 4.434102 99 V 2.960370 4.843630 100 V 3.200485 4.950169 101 V 4.094806 10.158733 102 V 4.165736 10.207440 103 V 4.171272 10.224714 104 V 4.363587 10.191005 105 V 4.390833 10.253199 106 V 4.620438 10.358756 Total kinetic energy from orbitals= 2.310704704131D+02 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 -0.001596809 0.004621503 -0.003914861 2 1 -0.004403982 0.001311392 0.000335289 3 6 0.001170315 -0.000138512 -0.001535661 4 6 0.001119165 0.000146795 0.001517162 5 6 -0.001553104 -0.004623095 0.003900940 6 1 -0.004405723 -0.001321953 -0.000322103 7 6 0.008470966 0.000114531 0.004755552 8 1 -0.000457243 -0.000106822 -0.005121584 9 1 -0.004465536 -0.002315555 0.004571716 10 6 0.008445126 -0.000114411 -0.004700741 11 1 -0.004468767 0.002317275 -0.004589085 12 1 -0.000437670 0.000104246 0.005090126 13 1 0.001289153 0.003293539 0.000445258 14 1 0.001294108 -0.003288931 -0.000432007 ------------------------------------------------------------------- Cartesian Forces: Max 0.008470966 RMS 0.003403136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006650283 RMS 0.002409212 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 -- first step. ITU= 0 Eigenvalues --- 0.00533 0.01267 0.01442 0.01667 0.02006 Eigenvalues --- 0.02025 0.02363 0.03702 0.03848 0.05424 Eigenvalues --- 0.05794 0.09487 0.09549 0.09670 0.12229 Eigenvalues --- 0.15991 0.15992 0.16000 0.16000 0.21057 Eigenvalues --- 0.21201 0.21999 0.27771 0.31032 0.31661 Eigenvalues --- 0.32369 0.32375 0.32883 0.32885 0.35140 Eigenvalues --- 0.35141 0.35170 0.35172 0.35470 0.53752 Eigenvalues --- 0.55616 RFO step: Lambda=-2.17642557D-03 EMin= 5.33496278D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02485651 RMS(Int)= 0.00052608 Iteration 2 RMS(Cart)= 0.00054618 RMS(Int)= 0.00025730 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05400 0.00113 0.00000 0.00321 0.00321 2.05721 R2 2.53666 -0.00185 0.00000 -0.00287 -0.00280 2.53386 R3 2.83781 0.00599 0.00000 0.01777 0.01777 2.85558 R4 2.76821 0.00385 0.00000 0.01177 0.01185 2.78006 R5 2.05447 0.00025 0.00000 0.00071 0.00071 2.05518 R6 2.53659 -0.00181 0.00000 -0.00280 -0.00274 2.53386 R7 2.05449 0.00025 0.00000 0.00070 0.00070 2.05519 R8 2.05397 0.00115 0.00000 0.00324 0.00324 2.05721 R9 2.83785 0.00598 0.00000 0.01775 0.01775 2.85560 R10 2.10175 -0.00507 0.00000 -0.01555 -0.01555 2.08619 R11 2.09255 -0.00664 0.00000 -0.02005 -0.02005 2.07249 R12 2.91127 0.00333 0.00000 0.01032 0.01014 2.92141 R13 2.09258 -0.00665 0.00000 -0.02009 -0.02009 2.07249 R14 2.10162 -0.00503 0.00000 -0.01544 -0.01544 2.08618 A1 2.13617 -0.00351 0.00000 -0.02110 -0.02125 2.11492 A2 2.01874 0.00546 0.00000 0.03439 0.03416 2.05290 A3 2.12783 -0.00197 0.00000 -0.01439 -0.01468 2.11316 A4 2.10492 0.00170 0.00000 0.00542 0.00530 2.11022 A5 2.13628 -0.00443 0.00000 -0.02478 -0.02491 2.11137 A6 2.04198 0.00274 0.00000 0.01943 0.01929 2.06126 A7 2.10497 0.00169 0.00000 0.00538 0.00526 2.11022 A8 2.04197 0.00274 0.00000 0.01944 0.01930 2.06127 A9 2.13625 -0.00443 0.00000 -0.02476 -0.02489 2.11136 A10 2.13620 -0.00351 0.00000 -0.02112 -0.02127 2.11493 A11 2.12786 -0.00197 0.00000 -0.01439 -0.01468 2.11318 A12 2.01868 0.00547 0.00000 0.03442 0.03418 2.05286 A13 1.88425 0.00057 0.00000 0.00760 0.00794 1.89220 A14 1.92583 -0.00069 0.00000 -0.00316 -0.00315 1.92268 A15 1.97888 -0.00001 0.00000 -0.00638 -0.00691 1.97196 A16 1.84807 -0.00073 0.00000 -0.00990 -0.00997 1.83810 A17 1.91228 0.00014 0.00000 0.00589 0.00588 1.91816 A18 1.90980 0.00066 0.00000 0.00576 0.00606 1.91586 A19 1.97884 -0.00001 0.00000 -0.00637 -0.00690 1.97194 A20 1.92579 -0.00069 0.00000 -0.00315 -0.00314 1.92265 A21 1.88417 0.00058 0.00000 0.00767 0.00802 1.89218 A22 1.90973 0.00066 0.00000 0.00576 0.00607 1.91580 A23 1.91237 0.00014 0.00000 0.00588 0.00587 1.91824 A24 1.84821 -0.00073 0.00000 -0.01001 -0.01008 1.83813 D1 -3.13586 0.00081 0.00000 0.04178 0.04103 -3.09483 D2 0.00870 0.00008 0.00000 0.01014 0.00987 0.01857 D3 -0.02759 0.00014 0.00000 0.00105 0.00117 -0.02642 D4 3.11697 -0.00059 0.00000 -0.03059 -0.02998 3.08699 D5 1.39637 -0.00077 0.00000 -0.00783 -0.00811 1.38826 D6 -0.61567 0.00015 0.00000 0.00138 0.00102 -0.61466 D7 -2.76486 -0.00019 0.00000 0.00087 0.00046 -2.76440 D8 -1.71401 0.00001 0.00000 0.03126 0.03133 -1.68268 D9 2.55714 0.00092 0.00000 0.04047 0.04046 2.59759 D10 0.40794 0.00059 0.00000 0.03996 0.03990 0.44785 D11 -0.18524 -0.00066 0.00000 -0.02435 -0.02462 -0.20986 D12 2.95417 0.00001 0.00000 0.00504 0.00506 2.95924 D13 2.95354 0.00002 0.00000 0.00556 0.00559 2.95913 D14 -0.19023 0.00069 0.00000 0.03495 0.03527 -0.15496 D15 -3.13523 0.00080 0.00000 0.04134 0.04058 -3.09464 D16 -0.02733 0.00014 0.00000 0.00097 0.00109 -0.02623 D17 0.00866 0.00008 0.00000 0.01026 0.00999 0.01865 D18 3.11656 -0.00057 0.00000 -0.03010 -0.02950 3.08706 D19 0.40769 0.00059 0.00000 0.04004 0.03998 0.44766 D20 2.55674 0.00092 0.00000 0.04058 0.04057 2.59731 D21 -1.71430 0.00001 0.00000 0.03128 0.03136 -1.68294 D22 -2.76547 -0.00018 0.00000 0.00128 0.00088 -2.76459 D23 -0.61641 0.00015 0.00000 0.00183 0.00146 -0.61495 D24 1.39573 -0.00076 0.00000 -0.00747 -0.00774 1.38799 D25 -0.56850 -0.00121 0.00000 -0.06037 -0.06064 -0.62915 D26 -2.72637 -0.00081 0.00000 -0.05609 -0.05621 -2.78258 D27 1.53762 -0.00038 0.00000 -0.05063 -0.05084 1.48677 D28 1.53769 -0.00039 0.00000 -0.05072 -0.05094 1.48675 D29 -0.62018 0.00002 0.00000 -0.04645 -0.04651 -0.66669 D30 -2.63938 0.00045 0.00000 -0.04098 -0.04114 -2.68052 D31 -2.72649 -0.00081 0.00000 -0.05606 -0.05618 -2.78267 D32 1.39883 -0.00040 0.00000 -0.05178 -0.05175 1.34708 D33 -0.62037 0.00003 0.00000 -0.04632 -0.04638 -0.66675 Item Value Threshold Converged? Maximum Force 0.006650 0.000450 NO RMS Force 0.002409 0.000300 NO Maximum Displacement 0.089759 0.001800 NO RMS Displacement 0.024992 0.001200 NO Predicted change in Energy=-1.139200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116914 1.427599 -0.071399 2 1 0 -0.115873 2.511421 -0.173568 3 6 0 -1.261050 0.728942 -0.098542 4 6 0 -1.261037 -0.728955 0.098461 5 6 0 -0.116902 -1.427610 0.071238 6 1 0 -0.115856 -2.511449 0.173232 7 6 0 1.205950 0.747789 0.195691 8 1 0 1.443062 0.855499 1.268500 9 1 0 2.012686 1.269660 -0.333095 10 6 0 1.205995 -0.747786 -0.195711 11 1 0 2.012645 -1.269600 0.333260 12 1 0 1.443256 -0.855581 -1.268471 13 1 0 -2.217522 1.226655 -0.240747 14 1 0 -2.217504 -1.226694 0.240632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088627 0.000000 3 C 1.340861 2.119974 0.000000 4 C 2.447161 3.447526 1.471147 0.000000 5 C 2.858770 3.946631 2.447164 1.340860 0.000000 6 H 3.946638 5.034828 3.447530 2.119981 1.088629 7 C 1.511108 2.234719 2.484556 2.876848 2.549075 8 H 2.134514 2.692938 3.032663 3.345391 3.013223 9 H 2.151423 2.469450 3.326370 3.859788 3.460331 10 C 2.549087 3.517138 2.876887 2.484581 1.511119 11 H 3.460297 4.368477 3.859754 3.326323 2.151417 12 H 3.013308 3.868643 3.345552 3.032778 2.134510 13 H 2.116982 2.464156 1.087557 2.203255 3.399273 14 H 3.399282 4.308354 2.203260 1.087559 2.116976 6 7 8 9 10 6 H 0.000000 7 C 3.517145 0.000000 8 H 3.868615 1.103966 0.000000 9 H 4.368506 1.096716 1.749602 0.000000 10 C 2.234707 1.545943 2.184179 2.177088 0.000000 11 H 2.469477 2.177049 2.390637 2.625238 1.096715 12 H 2.692812 2.184235 3.060068 2.390780 1.103960 13 H 4.308341 3.484244 3.976866 4.231434 3.952331 14 H 2.464156 3.952295 4.334949 4.945245 3.484264 11 12 13 14 11 H 0.000000 12 H 1.749617 0.000000 13 H 4.945209 4.335115 0.000000 14 H 4.231381 3.976969 2.500129 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 0.121509 -1.428128 -0.058988 2 1 0 0.120833 -2.512794 -0.151767 3 6 0 1.265412 -0.729349 -0.092161 4 6 0 1.264909 0.730199 0.092208 5 6 0 0.120541 1.428209 0.058914 6 1 0 0.119130 2.512891 0.151518 7 6 0 -1.201587 -0.746472 0.202181 8 1 0 -1.438685 -0.844966 1.275878 9 1 0 -2.008137 -1.273173 -0.322080 10 6 0 -1.202124 0.745657 -0.202159 11 1 0 -2.008959 1.271763 0.322258 12 1 0 -1.439399 0.844077 -1.275818 13 1 0 2.222054 -1.227955 -0.230033 14 1 0 2.221206 1.229470 0.230079 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0298527 5.0252267 2.6429037 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 218.1119093411 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= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex2\cyclohexadieneblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001404 -0.000002 -0.000165 Ang= 0.16 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) = -233.418604765 A.U. after 11 cycles NFock= 11 Conv=0.15D-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 0.001751057 0.000987213 -0.000033415 2 1 -0.000936451 -0.000383485 -0.000533057 3 6 -0.001296561 -0.002761831 0.001195289 4 6 -0.001300038 0.002760197 -0.001196299 5 6 0.001758980 -0.000986989 0.000035022 6 1 -0.000938044 0.000384331 0.000536740 7 6 0.000728972 -0.000827941 0.000535038 8 1 -0.000795909 -0.000564240 -0.000222661 9 1 0.000363567 -0.000383967 -0.000029081 10 6 0.000718946 0.000828014 -0.000530880 11 1 0.000364605 0.000380493 0.000025363 12 1 -0.000792080 0.000567356 0.000219730 13 1 0.000186023 0.000496159 -0.000206662 14 1 0.000186933 -0.000495310 0.000204874 ------------------------------------------------------------------- Cartesian Forces: Max 0.002761831 RMS 0.000956228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002062012 RMS 0.000496637 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= -1.19D-03 DEPred=-1.14D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5812D-01 Trust test= 1.05D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01272 0.01481 0.01641 0.01992 Eigenvalues --- 0.02067 0.02348 0.03713 0.03917 0.05402 Eigenvalues --- 0.05905 0.09467 0.09520 0.09752 0.12183 Eigenvalues --- 0.13981 0.15957 0.15996 0.15997 0.20857 Eigenvalues --- 0.21212 0.21999 0.28134 0.30894 0.31022 Eigenvalues --- 0.32228 0.32372 0.32884 0.33073 0.35138 Eigenvalues --- 0.35140 0.35171 0.35187 0.37398 0.53748 Eigenvalues --- 0.56304 RFO step: Lambda=-2.39222300D-04 EMin= 5.04829789D-03 Quartic linear search produced a step of 0.10629. Iteration 1 RMS(Cart)= 0.02054025 RMS(Int)= 0.00024118 Iteration 2 RMS(Cart)= 0.00026927 RMS(Int)= 0.00007570 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05721 -0.00033 0.00034 -0.00109 -0.00075 2.05646 R2 2.53386 0.00108 -0.00030 0.00242 0.00216 2.53602 R3 2.85558 0.00045 0.00189 0.00088 0.00275 2.85833 R4 2.78006 -0.00206 0.00126 -0.00563 -0.00430 2.77577 R5 2.05518 0.00009 0.00008 0.00027 0.00035 2.05553 R6 2.53386 0.00108 -0.00029 0.00242 0.00216 2.53602 R7 2.05519 0.00009 0.00007 0.00027 0.00034 2.05553 R8 2.05721 -0.00033 0.00034 -0.00109 -0.00075 2.05646 R9 2.85560 0.00045 0.00189 0.00087 0.00273 2.85833 R10 2.08619 -0.00044 -0.00165 -0.00129 -0.00294 2.08325 R11 2.07249 0.00010 -0.00213 0.00062 -0.00152 2.07098 R12 2.92141 -0.00138 0.00108 -0.00649 -0.00550 2.91591 R13 2.07249 0.00010 -0.00214 0.00062 -0.00152 2.07097 R14 2.08618 -0.00044 -0.00164 -0.00128 -0.00292 2.08326 A1 2.11492 -0.00107 -0.00226 -0.00557 -0.00778 2.10714 A2 2.05290 0.00099 0.00363 0.00778 0.01145 2.06434 A3 2.11316 0.00009 -0.00156 -0.00224 -0.00396 2.10920 A4 2.11022 -0.00005 0.00056 -0.00127 -0.00078 2.10944 A5 2.11137 -0.00052 -0.00265 -0.00274 -0.00539 2.10598 A6 2.06126 0.00058 0.00205 0.00424 0.00629 2.06756 A7 2.11022 -0.00005 0.00056 -0.00128 -0.00078 2.10944 A8 2.06127 0.00058 0.00205 0.00424 0.00630 2.06756 A9 2.11136 -0.00052 -0.00265 -0.00274 -0.00538 2.10598 A10 2.11493 -0.00108 -0.00226 -0.00558 -0.00779 2.10714 A11 2.11318 0.00009 -0.00156 -0.00225 -0.00397 2.10921 A12 2.05286 0.00099 0.00363 0.00780 0.01147 2.06433 A13 1.89220 0.00000 0.00084 -0.00158 -0.00065 1.89154 A14 1.92268 0.00034 -0.00033 0.00654 0.00628 1.92895 A15 1.97196 -0.00007 -0.00073 -0.00600 -0.00703 1.96493 A16 1.83810 0.00029 -0.00106 0.00597 0.00487 1.84296 A17 1.91816 -0.00011 0.00062 -0.00209 -0.00144 1.91672 A18 1.91586 -0.00042 0.00064 -0.00200 -0.00123 1.91463 A19 1.97194 -0.00007 -0.00073 -0.00599 -0.00702 1.96492 A20 1.92265 0.00033 -0.00033 0.00654 0.00628 1.92894 A21 1.89218 0.00001 0.00085 -0.00155 -0.00062 1.89156 A22 1.91580 -0.00041 0.00064 -0.00197 -0.00119 1.91461 A23 1.91824 -0.00011 0.00062 -0.00213 -0.00148 1.91676 A24 1.83813 0.00029 -0.00107 0.00594 0.00482 1.84295 D1 -3.09483 -0.00021 0.00436 -0.00949 -0.00523 -3.10007 D2 0.01857 0.00000 0.00105 0.00008 0.00107 0.01964 D3 -0.02642 -0.00010 0.00012 -0.00955 -0.00940 -0.03581 D4 3.08699 0.00012 -0.00319 0.00002 -0.00310 3.08389 D5 1.38826 0.00044 -0.00086 0.03461 0.03373 1.42199 D6 -0.61466 -0.00008 0.00011 0.02487 0.02489 -0.58977 D7 -2.76440 0.00026 0.00005 0.02689 0.02686 -2.73754 D8 -1.68268 0.00042 0.00333 0.03520 0.03856 -1.64412 D9 2.59759 -0.00011 0.00430 0.02545 0.02972 2.62731 D10 0.44785 0.00024 0.00424 0.02747 0.03169 0.47954 D11 -0.20986 0.00020 -0.00262 0.00006 -0.00256 -0.21242 D12 2.95924 0.00001 0.00054 -0.00918 -0.00864 2.95060 D13 2.95913 0.00001 0.00059 -0.00914 -0.00854 2.95059 D14 -0.15496 -0.00018 0.00375 -0.01837 -0.01462 -0.16958 D15 -3.09464 -0.00021 0.00431 -0.00957 -0.00537 -3.10001 D16 -0.02623 -0.00010 0.00012 -0.00968 -0.00954 -0.03577 D17 0.01865 0.00000 0.00106 0.00004 0.00103 0.01968 D18 3.08706 0.00011 -0.00314 -0.00007 -0.00314 3.08392 D19 0.44766 0.00024 0.00425 0.02760 0.03183 0.47949 D20 2.59731 -0.00010 0.00431 0.02564 0.02991 2.62722 D21 -1.68294 0.00042 0.00333 0.03536 0.03872 -1.64422 D22 -2.76459 0.00026 0.00009 0.02697 0.02699 -2.73760 D23 -0.61495 -0.00008 0.00016 0.02501 0.02508 -0.58987 D24 1.38799 0.00044 -0.00082 0.03473 0.03389 1.42188 D25 -0.62915 -0.00007 -0.00645 -0.03400 -0.04045 -0.66959 D26 -2.78258 -0.00015 -0.00597 -0.03676 -0.04273 -2.82531 D27 1.48677 -0.00019 -0.00540 -0.04159 -0.04702 1.43975 D28 1.48675 -0.00019 -0.00541 -0.04160 -0.04704 1.43971 D29 -0.66669 -0.00027 -0.00494 -0.04437 -0.04932 -0.71601 D30 -2.68052 -0.00031 -0.00437 -0.04919 -0.05362 -2.73414 D31 -2.78267 -0.00015 -0.00597 -0.03673 -0.04269 -2.82536 D32 1.34708 -0.00022 -0.00550 -0.03950 -0.04497 1.30211 D33 -0.66675 -0.00027 -0.00493 -0.04433 -0.04927 -0.71601 Item Value Threshold Converged? Maximum Force 0.002062 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.067520 0.001800 NO RMS Displacement 0.020585 0.001200 NO Predicted change in Energy=-1.330824D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112470 1.425797 -0.080684 2 1 0 -0.118675 2.507808 -0.196709 3 6 0 -1.257954 0.727020 -0.104093 4 6 0 -1.257950 -0.727045 0.103946 5 6 0 -0.112453 -1.425807 0.080574 6 1 0 -0.118653 -2.507826 0.196547 7 6 0 1.206577 0.743432 0.206262 8 1 0 1.416341 0.832073 1.284896 9 1 0 2.027322 1.266589 -0.297437 10 6 0 1.206610 -0.743431 -0.206276 11 1 0 2.027302 -1.266563 0.297530 12 1 0 1.416502 -0.832114 -1.284888 13 1 0 -2.210785 1.228716 -0.257704 14 1 0 -2.210778 -1.228758 0.257516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088232 0.000000 3 C 1.342003 2.116067 0.000000 4 C 2.445596 3.442763 1.468872 0.000000 5 C 2.856160 3.943381 2.445595 1.342005 0.000000 6 H 3.943385 5.031027 3.442763 2.116070 1.088234 7 C 1.512562 2.243145 2.484049 2.871701 2.541896 8 H 2.134146 2.712843 3.015324 3.313204 2.980876 9 H 2.156626 2.481144 3.334899 3.863767 3.459845 10 C 2.541907 3.510986 2.871714 2.484061 1.512563 11 H 3.459836 4.369824 3.863752 3.334881 2.156613 12 H 2.980943 3.833533 3.313290 3.015392 2.134166 13 H 2.114971 2.452900 1.087742 2.205376 3.400576 14 H 3.400579 4.306407 2.205380 1.087741 2.114971 6 7 8 9 10 6 H 0.000000 7 C 3.510984 0.000000 8 H 3.833489 1.102411 0.000000 9 H 4.369832 1.095914 1.750966 0.000000 10 C 2.243141 1.543032 2.179402 2.173029 0.000000 11 H 2.481140 2.173016 2.398423 2.602084 1.095912 12 H 2.712815 2.179436 3.061585 2.398481 1.102416 13 H 4.306403 3.482689 3.961437 4.238462 3.945959 14 H 2.452900 3.945944 4.296339 4.949365 3.482698 11 12 13 14 11 H 0.000000 12 H 1.750962 0.000000 13 H 4.949351 4.296433 0.000000 14 H 4.238437 3.961501 2.510902 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 0.118698 -1.426698 -0.062357 2 1 0 0.125099 -2.510107 -0.164505 3 6 0 1.264058 -0.728074 -0.094689 4 6 0 1.263788 0.728538 0.094696 5 6 0 0.118168 1.426738 0.062339 6 1 0 0.124171 2.510156 0.164435 7 6 0 -1.200479 -0.740948 0.215783 8 1 0 -1.410259 -0.815794 1.295459 9 1 0 -2.021116 -1.270664 -0.281192 10 6 0 -1.200765 0.740505 -0.215778 11 1 0 -2.021565 1.269905 0.281260 12 1 0 -1.410641 0.815319 -1.295443 13 1 0 2.216983 -1.231527 -0.241831 14 1 0 2.216522 1.232348 0.241849 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0414909 5.0268401 2.6529192 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 218.2636867134 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= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex2\cyclohexadieneblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001362 0.000002 0.000078 Ang= 0.16 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) = -233.418796929 A.U. after 10 cycles NFock= 10 Conv=0.27D-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 0.000975945 0.000334196 0.000303801 2 1 0.000002370 -0.000163048 -0.000300512 3 6 -0.000608115 -0.001279643 0.000249172 4 6 -0.000604177 0.001279095 -0.000248588 5 6 0.000975032 -0.000335751 -0.000306209 6 1 0.000001999 0.000164405 0.000301792 7 6 -0.000492989 -0.000203088 -0.000571815 8 1 -0.000338624 -0.000340076 0.000652580 9 1 0.000451697 0.000178349 -0.000159317 10 6 -0.000494336 0.000202547 0.000570156 11 1 0.000453173 -0.000179121 0.000159547 12 1 -0.000340705 0.000342046 -0.000649748 13 1 0.000009594 -0.000048522 -0.000121119 14 1 0.000009136 0.000048613 0.000120260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001279643 RMS 0.000482361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001029683 RMS 0.000248486 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 1 2 3 DE= -1.92D-04 DEPred=-1.33D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 8.4853D-01 5.4282D-01 Trust test= 1.44D+00 RLast= 1.81D-01 DXMaxT set to 5.43D-01 ITU= 1 1 0 Eigenvalues --- 0.00244 0.01275 0.01474 0.01634 0.01985 Eigenvalues --- 0.02112 0.02344 0.03754 0.03975 0.05427 Eigenvalues --- 0.05909 0.09304 0.09442 0.09775 0.12120 Eigenvalues --- 0.15942 0.15951 0.15998 0.16188 0.20720 Eigenvalues --- 0.21126 0.21999 0.28044 0.31010 0.31665 Eigenvalues --- 0.32372 0.32865 0.32884 0.34551 0.35140 Eigenvalues --- 0.35146 0.35171 0.35207 0.37850 0.53712 Eigenvalues --- 0.55703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.56587222D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86407 -0.86407 Iteration 1 RMS(Cart)= 0.03236098 RMS(Int)= 0.00057545 Iteration 2 RMS(Cart)= 0.00065024 RMS(Int)= 0.00018501 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05646 -0.00013 -0.00065 0.00005 -0.00060 2.05586 R2 2.53602 0.00067 0.00186 0.00105 0.00301 2.53903 R3 2.85833 -0.00039 0.00237 -0.00239 -0.00008 2.85824 R4 2.77577 -0.00103 -0.00371 -0.00064 -0.00419 2.77158 R5 2.05553 -0.00001 0.00030 -0.00018 0.00012 2.05566 R6 2.53602 0.00067 0.00187 0.00105 0.00301 2.53903 R7 2.05553 -0.00001 0.00030 -0.00018 0.00012 2.05565 R8 2.05646 -0.00013 -0.00064 0.00004 -0.00060 2.05586 R9 2.85833 -0.00040 0.00236 -0.00239 -0.00010 2.85823 R10 2.08325 0.00055 -0.00254 0.00301 0.00047 2.08372 R11 2.07098 0.00050 -0.00131 0.00151 0.00020 2.07117 R12 2.91591 -0.00050 -0.00475 -0.00045 -0.00538 2.91053 R13 2.07097 0.00050 -0.00131 0.00151 0.00020 2.07117 R14 2.08326 0.00054 -0.00252 0.00299 0.00047 2.08373 A1 2.10714 -0.00003 -0.00672 0.00362 -0.00289 2.10424 A2 2.06434 0.00007 0.00989 0.00010 0.01019 2.07453 A3 2.10920 -0.00003 -0.00342 -0.00352 -0.00735 2.10185 A4 2.10944 -0.00005 -0.00067 -0.00104 -0.00190 2.10754 A5 2.10598 0.00005 -0.00466 0.00163 -0.00294 2.10304 A6 2.06756 0.00000 0.00544 -0.00072 0.00481 2.07237 A7 2.10944 -0.00005 -0.00068 -0.00103 -0.00190 2.10754 A8 2.06756 -0.00001 0.00544 -0.00072 0.00481 2.07237 A9 2.10598 0.00005 -0.00465 0.00162 -0.00293 2.10305 A10 2.10714 -0.00003 -0.00673 0.00363 -0.00290 2.10424 A11 2.10921 -0.00003 -0.00343 -0.00352 -0.00736 2.10185 A12 2.06433 0.00007 0.00991 0.00011 0.01021 2.07454 A13 1.89154 0.00004 -0.00056 -0.00020 -0.00063 1.89092 A14 1.92895 0.00000 0.00542 0.00088 0.00655 1.93550 A15 1.96493 0.00004 -0.00608 -0.00404 -0.01088 1.95405 A16 1.84296 0.00017 0.00421 0.00227 0.00637 1.84933 A17 1.91672 -0.00017 -0.00124 -0.00168 -0.00283 1.91389 A18 1.91463 -0.00007 -0.00106 0.00310 0.00235 1.91697 A19 1.96492 0.00004 -0.00607 -0.00403 -0.01087 1.95405 A20 1.92894 0.00000 0.00543 0.00091 0.00657 1.93551 A21 1.89156 0.00003 -0.00054 -0.00024 -0.00064 1.89093 A22 1.91461 -0.00007 -0.00103 0.00310 0.00238 1.91699 A23 1.91676 -0.00017 -0.00128 -0.00170 -0.00289 1.91387 A24 1.84295 0.00017 0.00417 0.00229 0.00636 1.84931 D1 -3.10007 -0.00002 -0.00452 0.00405 -0.00054 -3.10061 D2 0.01964 -0.00002 0.00092 -0.00285 -0.00197 0.01767 D3 -0.03581 0.00006 -0.00812 0.00727 -0.00084 -0.03665 D4 3.08389 0.00007 -0.00268 0.00037 -0.00226 3.08163 D5 1.42199 0.00031 0.02915 0.02379 0.05298 1.47497 D6 -0.58977 0.00008 0.02151 0.02070 0.04210 -0.54767 D7 -2.73754 0.00014 0.02321 0.01892 0.04206 -2.69548 D8 -1.64412 0.00023 0.03332 0.02049 0.05382 -1.59029 D9 2.62731 0.00000 0.02568 0.01740 0.04294 2.67025 D10 0.47954 0.00007 0.02738 0.01562 0.04290 0.52243 D11 -0.21242 -0.00007 -0.00221 -0.02025 -0.02237 -0.23479 D12 2.95060 -0.00008 -0.00746 -0.01352 -0.02095 2.92964 D13 2.95059 -0.00008 -0.00738 -0.01353 -0.02088 2.92971 D14 -0.16958 -0.00009 -0.01263 -0.00680 -0.01946 -0.18904 D15 -3.10001 -0.00002 -0.00464 0.00404 -0.00067 -3.10068 D16 -0.03577 0.00006 -0.00824 0.00731 -0.00092 -0.03669 D17 0.01968 -0.00002 0.00089 -0.00287 -0.00202 0.01766 D18 3.08392 0.00007 -0.00271 0.00040 -0.00227 3.08165 D19 0.47949 0.00007 0.02750 0.01558 0.04298 0.52247 D20 2.62722 0.00000 0.02585 0.01739 0.04309 2.67032 D21 -1.64422 0.00023 0.03346 0.02049 0.05397 -1.59024 D22 -2.73760 0.00014 0.02332 0.01893 0.04219 -2.69541 D23 -0.58987 0.00008 0.02167 0.02074 0.04230 -0.54757 D24 1.42188 0.00031 0.02928 0.02385 0.05318 1.47506 D25 -0.66959 -0.00012 -0.03495 -0.02697 -0.06187 -0.73147 D26 -2.82531 -0.00010 -0.03692 -0.02758 -0.06444 -2.88975 D27 1.43975 -0.00017 -0.04063 -0.03115 -0.07182 1.36793 D28 1.43971 -0.00017 -0.04065 -0.03110 -0.07178 1.36793 D29 -0.71601 -0.00014 -0.04262 -0.03171 -0.07435 -0.79036 D30 -2.73414 -0.00021 -0.04633 -0.03529 -0.08173 -2.81587 D31 -2.82536 -0.00010 -0.03689 -0.02755 -0.06437 -2.88973 D32 1.30211 -0.00008 -0.03886 -0.02816 -0.06694 1.23517 D33 -0.71601 -0.00014 -0.04257 -0.03173 -0.07432 -0.79033 Item Value Threshold Converged? Maximum Force 0.001030 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.106979 0.001800 NO RMS Displacement 0.032487 0.001200 NO Predicted change in Energy=-9.415336D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105414 1.423705 -0.093627 2 1 0 -0.113076 2.502986 -0.230199 3 6 0 -1.252115 0.723874 -0.117347 4 6 0 -1.252117 -0.723915 0.117141 5 6 0 -0.105399 -1.423725 0.093541 6 1 0 -0.113054 -2.502998 0.230179 7 6 0 1.204592 0.737123 0.222911 8 1 0 1.372924 0.795584 1.311075 9 1 0 2.045148 1.265905 -0.240889 10 6 0 1.204615 -0.737127 -0.222908 11 1 0 2.045156 -1.265908 0.240919 12 1 0 1.373024 -0.795570 -1.311067 13 1 0 -2.201672 1.225776 -0.289853 14 1 0 -2.201677 -1.225821 0.289604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087915 0.000000 3 C 1.343595 2.115511 0.000000 4 C 2.443690 3.439614 1.466655 0.000000 5 C 2.853574 3.940041 2.443689 1.343597 0.000000 6 H 3.940039 5.027109 3.439614 2.115510 1.087916 7 C 1.512517 2.249406 2.480194 2.860287 2.530232 8 H 2.133826 2.738420 2.989376 3.259632 2.931409 9 H 2.161367 2.487652 3.343801 3.867755 3.459885 10 C 2.530234 3.497812 2.860278 2.480189 1.512511 11 H 3.459898 4.368579 3.867763 3.343814 2.161368 12 H 2.931402 3.775876 3.259606 2.989361 2.133831 13 H 2.114705 2.448889 1.087806 2.206488 3.400177 14 H 3.400172 4.305398 2.206488 1.087804 2.114708 6 7 8 9 10 6 H 0.000000 7 C 3.497804 0.000000 8 H 3.775859 1.102658 0.000000 9 H 4.368567 1.096018 1.755471 0.000000 10 C 2.249409 1.540185 2.175003 2.172316 0.000000 11 H 2.487645 2.172328 2.418032 2.577250 1.096018 12 H 2.738463 2.174995 3.067148 2.417997 1.102663 13 H 4.305405 3.479130 3.940276 4.247292 3.931953 14 H 2.448890 3.931955 4.231697 4.952338 3.479125 11 12 13 14 11 H 0.000000 12 H 1.755460 0.000000 13 H 4.952349 4.231686 0.000000 14 H 4.247302 3.940273 2.519146 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 0.113863 -1.425280 -0.065560 2 1 0 0.121527 -2.507038 -0.180879 3 6 0 1.260567 -0.726053 -0.102994 4 6 0 1.260563 0.726067 0.102976 5 6 0 0.113847 1.425280 0.065573 6 1 0 0.121500 2.507032 0.180959 7 6 0 -1.196154 -0.732603 0.237362 8 1 0 -1.364530 -0.769652 1.326459 9 1 0 -2.036693 -1.270403 -0.215982 10 6 0 -1.196155 0.732594 -0.237364 11 1 0 -2.036714 1.270396 0.215941 12 1 0 -1.364521 0.769625 -1.326468 13 1 0 2.210129 -1.231252 -0.265557 14 1 0 2.210118 1.231266 0.265573 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529278 5.0397517 2.6714395 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 218.5271454401 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex2\cyclohexadieneblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002220 0.000003 0.000090 Ang= 0.25 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) = -233.418898138 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 -0.000395956 -0.000280990 0.000313006 2 1 0.000472753 -0.000026230 -0.000112117 3 6 0.000199039 0.000519936 0.000099449 4 6 0.000203777 -0.000519662 -0.000097934 5 6 -0.000401023 0.000279735 -0.000311776 6 1 0.000473278 0.000026726 0.000110591 7 6 -0.000417071 0.000123903 -0.000886612 8 1 0.000131153 -0.000194252 0.000536423 9 1 0.000158595 0.000233189 -0.000063654 10 6 -0.000412931 -0.000123863 0.000881937 11 1 0.000157747 -0.000232249 0.000065632 12 1 0.000129080 0.000194356 -0.000534101 13 1 -0.000148796 -0.000385618 -0.000094818 14 1 -0.000149646 0.000385018 0.000093974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000886612 RMS 0.000342683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538425 RMS 0.000194752 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= -1.01D-04 DEPred=-9.42D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 9.1291D-01 8.1202D-01 Trust test= 1.07D+00 RLast= 2.71D-01 DXMaxT set to 8.12D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01456 0.01631 0.01981 Eigenvalues --- 0.02108 0.02342 0.03811 0.04072 0.05458 Eigenvalues --- 0.05993 0.09108 0.09332 0.09744 0.12026 Eigenvalues --- 0.15949 0.15963 0.15997 0.17858 0.20516 Eigenvalues --- 0.20989 0.21999 0.27893 0.30986 0.31599 Eigenvalues --- 0.32372 0.32884 0.32918 0.35093 0.35140 Eigenvalues --- 0.35171 0.35177 0.35483 0.37421 0.53653 Eigenvalues --- 0.55680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.85995869D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19655 -0.49574 0.29919 Iteration 1 RMS(Cart)= 0.00249869 RMS(Int)= 0.00004463 Iteration 2 RMS(Cart)= 0.00000616 RMS(Int)= 0.00004423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05586 -0.00002 0.00011 -0.00014 -0.00003 2.05583 R2 2.53903 -0.00007 -0.00005 -0.00014 -0.00022 2.53881 R3 2.85824 -0.00027 -0.00084 0.00043 -0.00039 2.85785 R4 2.77158 0.00008 0.00046 -0.00011 0.00030 2.77188 R5 2.05566 -0.00003 -0.00008 0.00001 -0.00008 2.05558 R6 2.53903 -0.00007 -0.00006 -0.00014 -0.00022 2.53881 R7 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R8 2.05586 -0.00002 0.00010 -0.00014 -0.00003 2.05583 R9 2.85823 -0.00026 -0.00084 0.00043 -0.00038 2.85785 R10 2.08372 0.00054 0.00097 0.00044 0.00141 2.08513 R11 2.07117 0.00026 0.00049 0.00000 0.00049 2.07167 R12 2.91053 -0.00016 0.00059 -0.00133 -0.00069 2.90983 R13 2.07117 0.00026 0.00049 0.00000 0.00049 2.07167 R14 2.08373 0.00054 0.00096 0.00044 0.00140 2.08513 A1 2.10424 0.00045 0.00176 0.00101 0.00271 2.10696 A2 2.07453 -0.00047 -0.00142 -0.00105 -0.00252 2.07201 A3 2.10185 0.00002 -0.00026 0.00035 0.00018 2.10204 A4 2.10754 -0.00005 -0.00014 -0.00017 -0.00028 2.10726 A5 2.10304 0.00044 0.00103 0.00161 0.00263 2.10567 A6 2.07237 -0.00039 -0.00094 -0.00133 -0.00229 2.07009 A7 2.10754 -0.00005 -0.00014 -0.00017 -0.00028 2.10726 A8 2.07237 -0.00039 -0.00094 -0.00133 -0.00229 2.07009 A9 2.10305 0.00043 0.00103 0.00161 0.00263 2.10567 A10 2.10424 0.00045 0.00176 0.00101 0.00272 2.10696 A11 2.10185 0.00002 -0.00026 0.00035 0.00018 2.10203 A12 2.07454 -0.00047 -0.00142 -0.00105 -0.00252 2.07202 A13 1.89092 0.00009 0.00007 0.00106 0.00110 1.89202 A14 1.93550 -0.00006 -0.00059 0.00048 -0.00018 1.93532 A15 1.95405 0.00005 -0.00003 -0.00011 0.00004 1.95408 A16 1.84933 0.00002 -0.00020 0.00015 -0.00003 1.84930 A17 1.91389 -0.00018 -0.00013 -0.00206 -0.00222 1.91167 A18 1.91697 0.00008 0.00083 0.00047 0.00123 1.91820 A19 1.95405 0.00005 -0.00003 -0.00011 0.00004 1.95409 A20 1.93551 -0.00006 -0.00059 0.00047 -0.00018 1.93533 A21 1.89093 0.00009 0.00006 0.00107 0.00110 1.89202 A22 1.91699 0.00008 0.00082 0.00047 0.00122 1.91821 A23 1.91387 -0.00018 -0.00012 -0.00206 -0.00221 1.91166 A24 1.84931 0.00002 -0.00019 0.00016 -0.00001 1.84930 D1 -3.10061 -0.00001 0.00146 -0.00624 -0.00477 -3.10538 D2 0.01767 0.00002 -0.00071 -0.00064 -0.00134 0.01633 D3 -0.03665 0.00003 0.00265 -0.00153 0.00111 -0.03555 D4 3.08163 0.00007 0.00048 0.00406 0.00454 3.08617 D5 1.47497 0.00017 0.00032 0.00733 0.00763 1.48261 D6 -0.54767 0.00013 0.00083 0.00627 0.00712 -0.54055 D7 -2.69548 0.00003 0.00023 0.00539 0.00563 -2.68986 D8 -1.59029 0.00008 -0.00096 0.00261 0.00164 -1.58865 D9 2.67025 0.00004 -0.00045 0.00155 0.00113 2.67138 D10 0.52243 -0.00006 -0.00105 0.00067 -0.00036 0.52207 D11 -0.23479 -0.00002 -0.00363 0.00218 -0.00148 -0.23628 D12 2.92964 -0.00006 -0.00153 -0.00333 -0.00487 2.92478 D13 2.92971 -0.00006 -0.00155 -0.00336 -0.00491 2.92479 D14 -0.18904 -0.00010 0.00055 -0.00886 -0.00830 -0.19734 D15 -3.10068 -0.00001 0.00147 -0.00621 -0.00473 -3.10541 D16 -0.03669 0.00003 0.00267 -0.00154 0.00112 -0.03557 D17 0.01766 0.00002 -0.00071 -0.00065 -0.00134 0.01632 D18 3.08165 0.00007 0.00049 0.00402 0.00451 3.08616 D19 0.52247 -0.00006 -0.00108 0.00068 -0.00038 0.52210 D20 2.67032 0.00004 -0.00048 0.00155 0.00110 2.67142 D21 -1.59024 0.00008 -0.00098 0.00262 0.00163 -1.58862 D22 -2.69541 0.00003 0.00022 0.00536 0.00559 -2.68983 D23 -0.54757 0.00013 0.00081 0.00622 0.00706 -0.54051 D24 1.47506 0.00017 0.00031 0.00729 0.00759 1.48264 D25 -0.73147 0.00004 -0.00006 0.00008 -0.00001 -0.73147 D26 -2.88975 0.00002 0.00012 -0.00078 -0.00069 -2.89044 D27 1.36793 0.00005 -0.00005 -0.00005 -0.00010 1.36783 D28 1.36793 0.00005 -0.00003 -0.00006 -0.00009 1.36783 D29 -0.79036 0.00004 0.00014 -0.00092 -0.00077 -0.79113 D30 -2.81587 0.00007 -0.00002 -0.00019 -0.00018 -2.81605 D31 -2.88973 0.00002 0.00012 -0.00080 -0.00070 -2.89043 D32 1.23517 0.00000 0.00030 -0.00166 -0.00138 1.23380 D33 -0.79033 0.00004 0.00013 -0.00093 -0.00079 -0.79112 Item Value Threshold Converged? Maximum Force 0.000538 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.007037 0.001800 NO RMS Displacement 0.002501 0.001200 NO Predicted change in Energy=-7.318028D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105799 1.423567 -0.092376 2 1 0 -0.109809 2.502359 -0.232773 3 6 0 -1.252491 0.723984 -0.117170 4 6 0 -1.252491 -0.724022 0.116987 5 6 0 -0.105785 -1.423587 0.092294 6 1 0 -0.109789 -2.502377 0.232716 7 6 0 1.204009 0.736754 0.223500 8 1 0 1.372498 0.791860 1.312571 9 1 0 2.044806 1.267032 -0.238768 10 6 0 1.204031 -0.736755 -0.223498 11 1 0 2.044809 -1.267028 0.238811 12 1 0 1.372589 -0.791847 -1.312560 13 1 0 -2.202817 1.223105 -0.293214 14 1 0 -2.202824 -1.223155 0.292962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087898 0.000000 3 C 1.343478 2.117004 0.000000 4 C 2.443537 3.440580 1.466816 0.000000 5 C 2.853137 3.939383 2.443536 1.343479 0.000000 6 H 3.939382 5.026337 3.440580 2.117004 1.087898 7 C 1.512311 2.247591 2.480042 2.860000 2.529792 8 H 2.135015 2.740644 2.989871 3.258510 2.929608 9 H 2.161258 2.483633 3.343928 3.868207 3.460358 10 C 2.529790 3.495443 2.859993 2.480038 1.512310 11 H 3.460361 4.367270 3.868208 3.343932 2.161257 12 H 2.929597 3.770311 3.258488 2.989858 2.135018 13 H 2.116130 2.453738 1.087766 2.205151 3.398697 14 H 3.398696 4.305411 2.205150 1.087765 2.116132 6 7 8 9 10 6 H 0.000000 7 C 3.495442 0.000000 8 H 3.770313 1.103404 0.000000 9 H 4.367267 1.096279 1.756257 0.000000 10 C 2.247593 1.539817 2.173604 2.173085 0.000000 11 H 2.483630 2.173090 2.417433 2.578671 1.096279 12 H 2.740664 2.173597 3.065851 2.417414 1.103406 13 H 4.305413 3.479942 3.943019 4.248199 3.930970 14 H 2.453739 3.930976 4.228807 4.952386 3.479939 11 12 13 14 11 H 0.000000 12 H 1.756254 0.000000 13 H 4.952387 4.228786 0.000000 14 H 4.248204 3.943007 2.515510 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 0.113863 -1.425118 -0.064433 2 1 0 0.117814 -2.506453 -0.183675 3 6 0 1.260596 -0.726221 -0.102880 4 6 0 1.260672 0.726093 0.102874 5 6 0 0.114008 1.425107 0.064443 6 1 0 0.118070 2.506439 0.183711 7 6 0 -1.195916 -0.732175 0.237884 8 1 0 -1.364448 -0.765933 1.327818 9 1 0 -2.036728 -1.271357 -0.213942 10 6 0 -1.195836 0.732297 -0.237887 11 1 0 -2.036600 1.271570 0.213918 12 1 0 -1.364352 0.766060 -1.327825 13 1 0 2.210900 -1.228749 -0.269080 14 1 0 2.211028 1.228521 0.269075 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545654 5.0394340 2.6721804 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 218.5386869149 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex2\cyclohexadieneblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000154 0.000000 0.000028 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) = -233.418910060 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184978 -0.000108527 0.000035054 2 1 0.000149987 -0.000002528 0.000011277 3 6 0.000160769 0.000294446 -0.000136044 4 6 0.000161718 -0.000294392 0.000136223 5 6 -0.000186734 0.000108561 -0.000035345 6 1 0.000150300 0.000002638 -0.000011848 7 6 -0.000110343 -0.000008258 -0.000045030 8 1 0.000016686 0.000015944 0.000137780 9 1 0.000019655 0.000078582 -0.000016543 10 6 -0.000108539 0.000008341 0.000043978 11 1 0.000019847 -0.000078326 0.000017218 12 1 0.000015889 -0.000016380 -0.000136942 13 1 -0.000052068 -0.000111877 -0.000008942 14 1 -0.000052190 0.000111775 0.000009165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294446 RMS 0.000110630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153273 RMS 0.000064933 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= -1.19D-05 DEPred=-7.32D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 1.3657D+00 7.1949D-02 Trust test= 1.63D+00 RLast= 2.40D-02 DXMaxT set to 8.12D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.01278 0.01332 0.01633 0.01979 Eigenvalues --- 0.02215 0.02344 0.03810 0.04212 0.05462 Eigenvalues --- 0.06008 0.09208 0.09330 0.09673 0.12030 Eigenvalues --- 0.12773 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20948 0.21999 0.28066 0.30985 0.31629 Eigenvalues --- 0.32372 0.32386 0.32884 0.33333 0.35140 Eigenvalues --- 0.35141 0.35171 0.35209 0.37257 0.53651 Eigenvalues --- 0.56027 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.42974230D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12978 0.02716 -0.33829 0.18135 Iteration 1 RMS(Cart)= 0.00227773 RMS(Int)= 0.00002106 Iteration 2 RMS(Cart)= 0.00000303 RMS(Int)= 0.00002093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05580 R2 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R3 2.85785 -0.00009 -0.00056 0.00030 -0.00025 2.85760 R4 2.77188 0.00014 0.00016 0.00036 0.00050 2.77238 R5 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R6 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R7 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R8 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05579 R9 2.85785 -0.00009 -0.00056 0.00030 -0.00025 2.85760 R10 2.08513 0.00014 0.00079 -0.00023 0.00056 2.08569 R11 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 R12 2.90983 0.00004 0.00006 -0.00021 -0.00012 2.90971 R13 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 R14 2.08513 0.00014 0.00078 -0.00023 0.00056 2.08569 A1 2.10696 0.00015 0.00131 0.00016 0.00144 2.10840 A2 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07103 A3 2.10204 0.00000 -0.00041 0.00000 -0.00037 2.10167 A4 2.10726 -0.00001 -0.00019 -0.00014 -0.00033 2.10694 A5 2.10567 0.00013 0.00086 0.00042 0.00127 2.10694 A6 2.07009 -0.00012 -0.00068 -0.00027 -0.00096 2.06913 A7 2.10726 -0.00001 -0.00019 -0.00014 -0.00033 2.10694 A8 2.07009 -0.00012 -0.00068 -0.00027 -0.00096 2.06913 A9 2.10567 0.00013 0.00086 0.00042 0.00127 2.10694 A10 2.10696 0.00015 0.00131 0.00016 0.00144 2.10840 A11 2.10203 0.00000 -0.00041 0.00000 -0.00036 2.10167 A12 2.07202 -0.00015 -0.00080 -0.00016 -0.00099 2.07104 A13 1.89202 0.00001 0.00016 0.00029 0.00044 1.89246 A14 1.93532 -0.00005 -0.00013 -0.00022 -0.00038 1.93494 A15 1.95408 -0.00001 -0.00043 -0.00036 -0.00070 1.95338 A16 1.84930 -0.00001 0.00011 -0.00002 0.00011 1.84941 A17 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A18 1.91820 0.00004 0.00075 -0.00018 0.00054 1.91874 A19 1.95409 -0.00001 -0.00043 -0.00037 -0.00070 1.95338 A20 1.93533 -0.00005 -0.00013 -0.00022 -0.00038 1.93495 A21 1.89202 0.00001 0.00015 0.00029 0.00043 1.89246 A22 1.91821 0.00003 0.00075 -0.00018 0.00054 1.91875 A23 1.91166 0.00002 -0.00047 0.00053 0.00004 1.91170 A24 1.84930 -0.00001 0.00012 -0.00002 0.00012 1.84942 D1 -3.10538 0.00003 0.00024 -0.00003 0.00022 -3.10517 D2 0.01633 0.00000 -0.00068 0.00020 -0.00047 0.01586 D3 -0.03555 0.00003 0.00172 0.00004 0.00175 -0.03379 D4 3.08617 0.00000 0.00080 0.00027 0.00106 3.08723 D5 1.48261 0.00000 0.00319 0.00047 0.00365 1.48626 D6 -0.54055 0.00003 0.00302 0.00045 0.00348 -0.53707 D7 -2.68986 0.00002 0.00246 0.00109 0.00356 -2.68630 D8 -1.58865 -0.00001 0.00167 0.00039 0.00205 -1.58660 D9 2.67138 0.00002 0.00150 0.00037 0.00188 2.67325 D10 0.52207 0.00001 0.00094 0.00101 0.00196 0.52403 D11 -0.23628 -0.00007 -0.00324 -0.00062 -0.00387 -0.24015 D12 2.92478 -0.00004 -0.00235 -0.00085 -0.00321 2.92157 D13 2.92479 -0.00004 -0.00237 -0.00085 -0.00322 2.92157 D14 -0.19734 -0.00001 -0.00148 -0.00108 -0.00255 -0.19989 D15 -3.10541 0.00003 0.00025 -0.00002 0.00024 -3.10517 D16 -0.03557 0.00003 0.00173 0.00005 0.00177 -0.03380 D17 0.01632 0.00000 -0.00068 0.00021 -0.00047 0.01586 D18 3.08616 0.00000 0.00080 0.00027 0.00107 3.08723 D19 0.52210 0.00001 0.00092 0.00101 0.00194 0.52404 D20 2.67142 0.00002 0.00148 0.00036 0.00185 2.67327 D21 -1.58862 -0.00001 0.00166 0.00038 0.00204 -1.58658 D22 -2.68983 0.00002 0.00245 0.00108 0.00354 -2.68629 D23 -0.54051 0.00003 0.00301 0.00043 0.00345 -0.53706 D24 1.48264 0.00000 0.00319 0.00046 0.00363 1.48628 D25 -0.73147 -0.00005 -0.00238 -0.00139 -0.00378 -0.73525 D26 -2.89044 -0.00001 -0.00245 -0.00072 -0.00318 -2.89362 D27 1.36783 -0.00003 -0.00276 -0.00090 -0.00366 1.36417 D28 1.36783 -0.00003 -0.00275 -0.00091 -0.00365 1.36418 D29 -0.79113 0.00001 -0.00282 -0.00024 -0.00306 -0.79419 D30 -2.81605 -0.00001 -0.00313 -0.00042 -0.00353 -2.81958 D31 -2.89043 -0.00001 -0.00245 -0.00073 -0.00319 -2.89361 D32 1.23380 0.00003 -0.00253 -0.00006 -0.00259 1.23120 D33 -0.79112 0.00001 -0.00283 -0.00024 -0.00307 -0.79419 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.006623 0.001800 NO RMS Displacement 0.002279 0.001200 NO Predicted change in Energy=-1.754439D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105596 1.423458 -0.092643 2 1 0 -0.107778 2.502041 -0.234552 3 6 0 -1.252139 0.723908 -0.118467 4 6 0 -1.252138 -0.723944 0.118293 5 6 0 -0.105583 -1.423479 0.092555 6 1 0 -0.107760 -2.502060 0.234471 7 6 0 1.203515 0.736328 0.224788 8 1 0 1.370232 0.789488 1.314529 9 1 0 2.044994 1.267647 -0.235263 10 6 0 1.203539 -0.736329 -0.224786 11 1 0 2.044996 -1.267639 0.235316 12 1 0 1.370327 -0.789480 -1.314517 13 1 0 -2.202834 1.221608 -0.296492 14 1 0 -2.202839 -1.221657 0.296249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087880 0.000000 3 C 1.343354 2.117733 0.000000 4 C 2.443438 3.441080 1.467082 0.000000 5 C 2.852954 3.939125 2.443438 1.343354 0.000000 6 H 3.939124 5.026033 3.441081 2.117733 1.087880 7 C 1.512178 2.246825 2.479559 2.859015 2.529029 8 H 2.135444 2.741715 2.989082 3.255500 2.927195 9 H 2.160938 2.481563 3.343708 3.868141 3.460434 10 C 2.529027 3.493807 2.859012 2.479558 1.512177 11 H 3.460435 4.366429 3.868142 3.343709 2.160939 12 H 2.927186 3.766328 3.255489 2.989073 2.135443 13 H 2.116767 2.456135 1.087759 2.204777 3.397985 14 H 3.397985 4.305456 2.204777 1.087759 2.116768 6 7 8 9 10 6 H 0.000000 7 C 3.493808 0.000000 8 H 3.766334 1.103701 0.000000 9 H 4.366428 1.096373 1.756643 0.000000 10 C 2.246826 1.539752 2.173798 2.173495 0.000000 11 H 2.481563 2.173496 2.419045 2.578589 1.096373 12 H 2.741721 2.173793 3.066761 2.419037 1.103701 13 H 4.305457 3.480006 3.943212 4.248519 3.929636 14 H 2.456136 3.929639 4.224741 4.952093 3.480005 11 12 13 14 11 H 0.000000 12 H 1.756644 0.000000 13 H 4.952094 4.224728 0.000000 14 H 4.248521 3.943204 2.514137 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 0.113705 -1.425032 -0.064248 2 1 0 0.115853 -2.506226 -0.184660 3 6 0 1.260274 -0.726176 -0.103949 4 6 0 1.260318 0.726102 0.103947 5 6 0 0.113789 1.425026 0.064250 6 1 0 0.116001 2.506219 0.184671 7 6 0 -1.195392 -0.731674 0.239398 8 1 0 -1.362150 -0.763128 1.329975 9 1 0 -2.036875 -1.272014 -0.210018 10 6 0 -1.195347 0.731744 -0.239398 11 1 0 -2.036801 1.272136 0.210008 12 1 0 -1.362094 0.763201 -1.329977 13 1 0 2.210957 -1.227355 -0.271998 14 1 0 2.211031 1.227224 0.271996 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548274 5.0408509 2.6736177 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 218.5573465516 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex2\cyclohexadieneblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000136 0.000000 -0.000011 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) = -233.418911804 A.U. after 8 cycles NFock= 8 Conv=0.41D-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 -0.000053906 0.000003894 -0.000024155 2 1 0.000000178 0.000007425 0.000005756 3 6 0.000030486 0.000092284 -0.000010390 4 6 0.000030276 -0.000092354 0.000010362 5 6 -0.000054066 -0.000003544 0.000024281 6 1 0.000000217 -0.000007530 -0.000005932 7 6 0.000044702 -0.000044299 0.000054236 8 1 -0.000010310 -0.000001251 -0.000034134 9 1 -0.000006967 0.000006535 0.000006089 10 6 0.000044858 0.000044431 -0.000054303 11 1 -0.000006907 -0.000006502 -0.000006035 12 1 -0.000010201 0.000000924 0.000034117 13 1 -0.000004224 -0.000007544 -0.000001947 14 1 -0.000004138 0.000007532 0.000002056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092354 RMS 0.000032037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070934 RMS 0.000014088 Search for a local minimum. Step number 6 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 6 DE= -1.74D-06 DEPred=-1.75D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 1.3657D+00 4.8757D-02 Trust test= 9.94D-01 RLast= 1.63D-02 DXMaxT set to 8.12D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.01278 0.01337 0.01635 0.01975 Eigenvalues --- 0.02230 0.02345 0.03814 0.04232 0.05462 Eigenvalues --- 0.05998 0.09006 0.09325 0.09575 0.12025 Eigenvalues --- 0.12292 0.15958 0.15988 0.15998 0.20509 Eigenvalues --- 0.20935 0.21999 0.28046 0.30983 0.31661 Eigenvalues --- 0.32372 0.32884 0.32971 0.33216 0.35139 Eigenvalues --- 0.35140 0.35171 0.35209 0.38133 0.53647 Eigenvalues --- 0.55723 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.71934582D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25548 -0.28665 0.01598 0.05113 -0.03594 Iteration 1 RMS(Cart)= 0.00079730 RMS(Int)= 0.00000676 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05580 0.00001 -0.00003 0.00004 0.00001 2.05581 R2 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R3 2.85760 0.00004 0.00005 0.00010 0.00014 2.85774 R4 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R5 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R6 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R7 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R8 2.05579 0.00001 -0.00003 0.00004 0.00001 2.05581 R9 2.85760 0.00004 0.00005 0.00010 0.00014 2.85774 R10 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R11 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R12 2.90971 -0.00001 -0.00013 -0.00003 -0.00016 2.90955 R13 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R14 2.08569 -0.00004 -0.00001 -0.00009 -0.00010 2.08559 A1 2.10840 0.00000 0.00005 0.00004 0.00010 2.10850 A2 2.07103 0.00000 0.00008 0.00002 0.00011 2.07114 A3 2.10167 -0.00001 -0.00013 -0.00006 -0.00021 2.10146 A4 2.10694 0.00000 -0.00007 0.00002 -0.00006 2.10687 A5 2.10694 0.00001 0.00009 0.00003 0.00013 2.10707 A6 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06907 A7 2.10694 0.00000 -0.00007 0.00002 -0.00006 2.10687 A8 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A9 2.10694 0.00001 0.00009 0.00003 0.00013 2.10707 A10 2.10840 0.00000 0.00005 0.00004 0.00010 2.10850 A11 2.10167 -0.00001 -0.00013 -0.00006 -0.00021 2.10146 A12 2.07104 0.00000 0.00008 0.00002 0.00011 2.07114 A13 1.89246 0.00000 0.00006 -0.00002 0.00004 1.89250 A14 1.93494 -0.00001 0.00003 -0.00004 0.00001 1.93495 A15 1.95338 0.00000 -0.00027 0.00002 -0.00028 1.95310 A16 1.84941 0.00000 0.00011 0.00000 0.00010 1.84952 A17 1.91171 0.00000 0.00007 -0.00010 -0.00002 1.91169 A18 1.91874 0.00001 0.00002 0.00013 0.00016 1.91890 A19 1.95338 0.00000 -0.00027 0.00002 -0.00028 1.95311 A20 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A21 1.89246 0.00000 0.00006 -0.00002 0.00004 1.89250 A22 1.91875 0.00001 0.00002 0.00013 0.00016 1.91891 A23 1.91170 0.00000 0.00007 -0.00009 -0.00002 1.91169 A24 1.84942 0.00000 0.00011 0.00000 0.00010 1.84952 D1 -3.10517 0.00001 0.00003 0.00010 0.00012 -3.10504 D2 0.01586 0.00000 -0.00001 0.00016 0.00014 0.01601 D3 -0.03379 0.00000 0.00009 -0.00005 0.00004 -0.03376 D4 3.08723 0.00000 0.00005 0.00000 0.00006 3.08729 D5 1.48626 0.00000 0.00110 0.00005 0.00116 1.48742 D6 -0.53707 0.00000 0.00092 0.00009 0.00100 -0.53607 D7 -2.68630 0.00000 0.00106 -0.00007 0.00099 -2.68531 D8 -1.58660 0.00000 0.00104 0.00020 0.00124 -1.58535 D9 2.67325 0.00001 0.00086 0.00023 0.00109 2.67434 D10 0.52403 0.00001 0.00100 0.00008 0.00107 0.52510 D11 -0.24015 0.00000 -0.00069 0.00004 -0.00065 -0.24079 D12 2.92157 0.00000 -0.00066 -0.00001 -0.00067 2.92090 D13 2.92157 0.00000 -0.00066 -0.00001 -0.00067 2.92091 D14 -0.19989 0.00000 -0.00062 -0.00007 -0.00069 -0.20058 D15 -3.10517 0.00001 0.00003 0.00010 0.00013 -3.10505 D16 -0.03380 0.00000 0.00009 -0.00005 0.00004 -0.03376 D17 0.01586 0.00000 -0.00001 0.00016 0.00015 0.01600 D18 3.08723 0.00000 0.00005 0.00001 0.00006 3.08729 D19 0.52404 0.00001 0.00100 0.00007 0.00107 0.52510 D20 2.67327 0.00001 0.00086 0.00023 0.00108 2.67435 D21 -1.58658 0.00000 0.00104 0.00019 0.00124 -1.58534 D22 -2.68629 0.00000 0.00106 -0.00007 0.00098 -2.68531 D23 -0.53706 0.00000 0.00092 0.00008 0.00100 -0.53606 D24 1.48628 0.00000 0.00110 0.00005 0.00115 1.48743 D25 -0.73525 -0.00001 -0.00148 -0.00011 -0.00158 -0.73684 D26 -2.89362 0.00000 -0.00135 -0.00017 -0.00151 -2.89513 D27 1.36417 -0.00001 -0.00153 -0.00019 -0.00172 1.36245 D28 1.36418 -0.00001 -0.00153 -0.00019 -0.00172 1.36245 D29 -0.79419 0.00000 -0.00140 -0.00025 -0.00165 -0.79584 D30 -2.81958 0.00000 -0.00158 -0.00027 -0.00186 -2.82144 D31 -2.89361 0.00000 -0.00135 -0.00017 -0.00152 -2.89513 D32 1.23120 0.00000 -0.00122 -0.00023 -0.00145 1.22976 D33 -0.79419 0.00000 -0.00140 -0.00025 -0.00165 -0.79584 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002673 0.001800 NO RMS Displacement 0.000797 0.001200 YES Predicted change in Energy=-5.330970D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105457 1.423454 -0.092977 2 1 0 -0.107494 2.501991 -0.235289 3 6 0 -1.251983 0.723907 -0.118834 4 6 0 -1.251982 -0.723943 0.118661 5 6 0 -0.105444 -1.423474 0.092887 6 1 0 -0.107475 -2.502010 0.235203 7 6 0 1.203464 0.736151 0.225217 8 1 0 1.369218 0.788586 1.315087 9 1 0 2.045323 1.267716 -0.233848 10 6 0 1.203489 -0.736153 -0.225216 11 1 0 2.045325 -1.267706 0.233905 12 1 0 1.369317 -0.788582 -1.315076 13 1 0 -2.202680 1.221406 -0.297422 14 1 0 -2.202684 -1.221454 0.297182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087887 0.000000 3 C 1.343338 2.117782 0.000000 4 C 2.443486 3.441189 1.467200 0.000000 5 C 2.852988 3.939159 2.443486 1.343337 0.000000 6 H 3.939159 5.026071 3.441189 2.117782 1.087887 7 C 1.512252 2.246967 2.479464 2.858748 2.528781 8 H 2.135502 2.742280 2.988480 3.254208 2.926023 9 H 2.161008 2.481543 3.343828 3.868228 3.460500 10 C 2.528780 3.493473 2.858747 2.479463 1.512252 11 H 3.460500 4.366393 3.868228 3.343829 2.161008 12 H 2.926019 3.764941 3.254202 2.988476 2.135502 13 H 2.116828 2.456331 1.087760 2.204844 3.397959 14 H 3.397959 4.305507 2.204843 1.087760 2.116829 6 7 8 9 10 6 H 0.000000 7 C 3.493473 0.000000 8 H 3.764943 1.103649 0.000000 9 H 4.366392 1.096371 1.756669 0.000000 10 C 2.246968 1.539666 2.173667 2.173534 0.000000 11 H 2.481543 2.173535 2.419590 2.578209 1.096371 12 H 2.742283 2.173665 3.066792 2.419586 1.103649 13 H 4.305508 3.480005 3.942838 4.248731 3.929279 14 H 2.456332 3.929280 4.223136 4.952123 3.480005 11 12 13 14 11 H 0.000000 12 H 1.756669 0.000000 13 H 4.952124 4.223130 0.000000 14 H 4.248732 3.942835 2.514184 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 0.113644 -1.425045 -0.064320 2 1 0 0.115663 -2.506223 -0.184939 3 6 0 1.260185 -0.726181 -0.104183 4 6 0 1.260205 0.726147 0.104182 5 6 0 0.113683 1.425042 0.064322 6 1 0 0.115731 2.506219 0.184945 7 6 0 -1.195274 -0.731464 0.239958 8 1 0 -1.361067 -0.761992 1.330656 9 1 0 -2.037128 -1.272125 -0.208368 10 6 0 -1.195253 0.731496 -0.239958 11 1 0 -2.037094 1.272181 0.208363 12 1 0 -1.361042 0.762026 -1.330657 13 1 0 2.210878 -1.227186 -0.272708 14 1 0 2.210912 1.227125 0.272707 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547738 5.0411584 2.6740026 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 218.5609934854 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex2\cyclohexadieneblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000060 0.000000 -0.000008 Ang= 0.01 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) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.27D-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 -0.000017097 0.000000195 0.000000887 2 1 -0.000001321 -0.000000302 0.000003106 3 6 0.000008036 0.000016778 -0.000000942 4 6 0.000007958 -0.000016756 0.000000980 5 6 -0.000017063 -0.000000104 -0.000000839 6 1 -0.000001318 0.000000261 -0.000003189 7 6 0.000018739 -0.000010510 0.000007327 8 1 -0.000001393 0.000001994 -0.000004378 9 1 -0.000005668 -0.000000625 0.000001000 10 6 0.000018734 0.000010557 -0.000007379 11 1 -0.000005656 0.000000638 -0.000000967 12 1 -0.000001333 -0.000002117 0.000004374 13 1 -0.000001319 -0.000002034 0.000001819 14 1 -0.000001299 0.000002025 -0.000001800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018739 RMS 0.000007666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012682 RMS 0.000003291 Search for a local minimum. Step number 7 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 6 7 DE= -6.78D-08 DEPred=-5.33D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 6.39D-03 DXMaxT set to 8.12D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01278 0.01334 0.01635 0.01963 Eigenvalues --- 0.02261 0.02345 0.03815 0.04210 0.05463 Eigenvalues --- 0.06014 0.08883 0.09322 0.09409 0.12022 Eigenvalues --- 0.12095 0.15945 0.15958 0.15998 0.20503 Eigenvalues --- 0.20968 0.21999 0.28037 0.30983 0.31424 Eigenvalues --- 0.32344 0.32372 0.32884 0.33360 0.35054 Eigenvalues --- 0.35140 0.35162 0.35171 0.35472 0.53646 Eigenvalues --- 0.54582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07263 -0.08563 0.00951 -0.00384 0.00734 Iteration 1 RMS(Cart)= 0.00021908 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R2 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R3 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R4 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R7 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R8 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R9 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R10 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R11 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R12 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R13 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R14 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 A1 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A2 2.07114 0.00000 -0.00005 0.00001 -0.00004 2.07110 A3 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A4 2.10687 0.00000 0.00001 0.00000 0.00001 2.10689 A5 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A6 2.06907 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A7 2.10687 0.00000 0.00001 0.00000 0.00001 2.10689 A8 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A9 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A10 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A11 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A12 2.07114 0.00000 -0.00005 0.00001 -0.00004 2.07110 A13 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A14 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A15 1.95310 0.00000 0.00007 0.00000 0.00007 1.95318 A16 1.84952 0.00000 -0.00004 0.00002 -0.00002 1.84950 A17 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A18 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A19 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A20 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A21 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A22 1.91891 0.00000 -0.00002 0.00000 -0.00002 1.91889 A23 1.91169 0.00000 0.00003 0.00002 0.00005 1.91173 A24 1.84952 0.00000 -0.00004 0.00002 -0.00002 1.84950 D1 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D2 0.01601 0.00000 0.00004 -0.00003 0.00000 0.01601 D3 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03375 D4 3.08729 0.00000 -0.00001 0.00002 0.00001 3.08730 D5 1.48742 0.00000 -0.00038 0.00003 -0.00035 1.48707 D6 -0.53607 0.00000 -0.00031 0.00002 -0.00028 -0.53635 D7 -2.68531 0.00000 -0.00030 0.00003 -0.00027 -2.68559 D8 -1.58535 0.00000 -0.00034 -0.00002 -0.00036 -1.58571 D9 2.67434 0.00000 -0.00026 -0.00002 -0.00029 2.67406 D10 0.52510 0.00000 -0.00026 -0.00002 -0.00028 0.52482 D11 -0.24079 0.00000 0.00017 -0.00002 0.00015 -0.24064 D12 2.92090 0.00000 0.00016 -0.00001 0.00015 2.92105 D13 2.92091 0.00000 0.00016 -0.00002 0.00015 2.92105 D14 -0.20058 0.00000 0.00016 -0.00001 0.00014 -0.20044 D15 -3.10505 0.00000 0.00003 -0.00003 0.00000 -3.10504 D16 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D17 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 D18 3.08729 0.00000 -0.00001 0.00002 0.00001 3.08730 D19 0.52510 0.00000 -0.00026 -0.00002 -0.00028 0.52482 D20 2.67435 0.00000 -0.00027 -0.00003 -0.00029 2.67406 D21 -1.58534 0.00000 -0.00034 -0.00002 -0.00036 -1.58571 D22 -2.68531 0.00000 -0.00030 0.00003 -0.00028 -2.68559 D23 -0.53606 0.00000 -0.00031 0.00002 -0.00029 -0.53635 D24 1.48743 0.00000 -0.00038 0.00002 -0.00036 1.48707 D25 -0.73684 0.00000 0.00039 0.00002 0.00041 -0.73643 D26 -2.89513 0.00000 0.00041 0.00004 0.00045 -2.89469 D27 1.36245 0.00000 0.00045 0.00000 0.00045 1.36290 D28 1.36245 0.00000 0.00045 -0.00001 0.00044 1.36290 D29 -0.79584 0.00000 0.00047 0.00001 0.00048 -0.79536 D30 -2.82144 0.00000 0.00051 -0.00003 0.00048 -2.82096 D31 -2.89513 0.00000 0.00041 0.00004 0.00044 -2.89469 D32 1.22976 0.00000 0.00043 0.00006 0.00048 1.23024 D33 -0.79584 0.00000 0.00047 0.00001 0.00048 -0.79536 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000724 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-3.957855D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5123 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4672 -DE/DX = 0.0 ! ! R5 R(3,13) 1.0878 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3433 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0878 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0879 -DE/DX = 0.0 ! ! R9 R(5,10) 1.5123 -DE/DX = 0.0 ! ! R10 R(7,8) 1.1036 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0964 -DE/DX = 0.0 ! ! R12 R(7,10) 1.5397 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R14 R(10,12) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.8079 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6676 -DE/DX = 0.0 ! ! A3 A(3,1,7) 120.4049 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.715 -DE/DX = 0.0 ! ! A5 A(1,3,13) 120.7261 -DE/DX = 0.0 ! ! A6 A(4,3,13) 118.5487 -DE/DX = 0.0 ! ! A7 A(3,4,5) 120.715 -DE/DX = 0.0 ! ! A8 A(3,4,14) 118.5487 -DE/DX = 0.0 ! ! A9 A(5,4,14) 120.7261 -DE/DX = 0.0 ! ! A10 A(4,5,6) 120.8079 -DE/DX = 0.0 ! ! A11 A(4,5,10) 120.4048 -DE/DX = 0.0 ! ! A12 A(6,5,10) 118.6677 -DE/DX = 0.0 ! ! A13 A(1,7,8) 108.4324 -DE/DX = 0.0 ! ! A14 A(1,7,9) 110.8646 -DE/DX = 0.0 ! ! A15 A(1,7,10) 111.9047 -DE/DX = 0.0 ! ! A16 A(8,7,9) 105.9697 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.5317 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.9451 -DE/DX = 0.0 ! ! A19 A(5,10,7) 111.9047 -DE/DX = 0.0 ! ! A20 A(5,10,11) 110.8646 -DE/DX = 0.0 ! ! A21 A(5,10,12) 108.4323 -DE/DX = 0.0 ! ! A22 A(7,10,11) 109.9452 -DE/DX = 0.0 ! ! A23 A(7,10,12) 109.5316 -DE/DX = 0.0 ! ! A24 A(11,10,12) 105.9697 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -177.9058 -DE/DX = 0.0 ! ! D2 D(2,1,3,13) 0.9171 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -1.9341 -DE/DX = 0.0 ! ! D4 D(7,1,3,13) 176.8888 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 85.2229 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) -30.7146 -DE/DX = 0.0 ! ! D7 D(2,1,7,10) -153.8571 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) -90.834 -DE/DX = 0.0 ! ! D9 D(3,1,7,9) 153.2285 -DE/DX = 0.0 ! ! D10 D(3,1,7,10) 30.086 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) -13.7964 -DE/DX = 0.0 ! ! D12 D(1,3,4,14) 167.3554 -DE/DX = 0.0 ! ! D13 D(13,3,4,5) 167.3556 -DE/DX = 0.0 ! ! D14 D(13,3,4,14) -11.4926 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -177.906 -DE/DX = 0.0 ! ! D16 D(3,4,5,10) -1.9343 -DE/DX = 0.0 ! ! D17 D(14,4,5,6) 0.9169 -DE/DX = 0.0 ! ! D18 D(14,4,5,10) 176.8887 -DE/DX = 0.0 ! ! D19 D(4,5,10,7) 30.0862 -DE/DX = 0.0 ! ! D20 D(4,5,10,11) 153.2289 -DE/DX = 0.0 ! ! D21 D(4,5,10,12) -90.8336 -DE/DX = 0.0 ! ! D22 D(6,5,10,7) -153.8568 -DE/DX = 0.0 ! ! D23 D(6,5,10,11) -30.7142 -DE/DX = 0.0 ! ! D24 D(6,5,10,12) 85.2234 -DE/DX = 0.0 ! ! D25 D(1,7,10,5) -42.2176 -DE/DX = 0.0 ! ! D26 D(1,7,10,11) -165.879 -DE/DX = 0.0 ! ! D27 D(1,7,10,12) 78.0628 -DE/DX = 0.0 ! ! D28 D(8,7,10,5) 78.0629 -DE/DX = 0.0 ! ! D29 D(8,7,10,11) -45.5984 -DE/DX = 0.0 ! ! D30 D(8,7,10,12) -161.6567 -DE/DX = 0.0 ! ! D31 D(9,7,10,5) -165.8788 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) 70.4598 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) -45.5984 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105457 1.423454 -0.092977 2 1 0 -0.107494 2.501991 -0.235289 3 6 0 -1.251983 0.723907 -0.118834 4 6 0 -1.251982 -0.723943 0.118661 5 6 0 -0.105444 -1.423474 0.092887 6 1 0 -0.107475 -2.502010 0.235203 7 6 0 1.203464 0.736151 0.225217 8 1 0 1.369218 0.788586 1.315087 9 1 0 2.045323 1.267716 -0.233848 10 6 0 1.203489 -0.736153 -0.225216 11 1 0 2.045325 -1.267706 0.233905 12 1 0 1.369317 -0.788582 -1.315076 13 1 0 -2.202680 1.221406 -0.297422 14 1 0 -2.202684 -1.221454 0.297182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087887 0.000000 3 C 1.343338 2.117782 0.000000 4 C 2.443486 3.441189 1.467200 0.000000 5 C 2.852988 3.939159 2.443486 1.343337 0.000000 6 H 3.939159 5.026071 3.441189 2.117782 1.087887 7 C 1.512252 2.246967 2.479464 2.858748 2.528781 8 H 2.135502 2.742280 2.988480 3.254208 2.926023 9 H 2.161008 2.481543 3.343828 3.868228 3.460500 10 C 2.528780 3.493473 2.858747 2.479463 1.512252 11 H 3.460500 4.366393 3.868228 3.343829 2.161008 12 H 2.926019 3.764941 3.254202 2.988476 2.135502 13 H 2.116828 2.456331 1.087760 2.204844 3.397959 14 H 3.397959 4.305507 2.204843 1.087760 2.116829 6 7 8 9 10 6 H 0.000000 7 C 3.493473 0.000000 8 H 3.764943 1.103649 0.000000 9 H 4.366392 1.096371 1.756669 0.000000 10 C 2.246968 1.539666 2.173667 2.173534 0.000000 11 H 2.481543 2.173535 2.419590 2.578209 1.096371 12 H 2.742283 2.173665 3.066792 2.419586 1.103649 13 H 4.305508 3.480005 3.942838 4.248731 3.929279 14 H 2.456332 3.929280 4.223136 4.952123 3.480005 11 12 13 14 11 H 0.000000 12 H 1.756669 0.000000 13 H 4.952124 4.223130 0.000000 14 H 4.248732 3.942835 2.514184 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 0.113644 -1.425045 -0.064320 2 1 0 0.115663 -2.506223 -0.184939 3 6 0 1.260185 -0.726181 -0.104183 4 6 0 1.260205 0.726147 0.104182 5 6 0 0.113683 1.425042 0.064322 6 1 0 0.115731 2.506219 0.184945 7 6 0 -1.195274 -0.731464 0.239958 8 1 0 -1.361067 -0.761992 1.330656 9 1 0 -2.037128 -1.272125 -0.208368 10 6 0 -1.195253 0.731496 -0.239958 11 1 0 -2.037094 1.272181 0.208363 12 1 0 -1.361042 0.762026 -1.330657 13 1 0 2.210878 -1.227186 -0.272708 14 1 0 2.210912 1.227125 0.272707 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547738 5.0411584 2.6740026 ********************************************************************** 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 -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40889 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08638 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.02271 -0.02480 0.69591 -0.69055 -0.11410 2 2S 0.00084 -0.00113 0.03462 -0.03436 -0.00615 3 2PX 0.00013 -0.00007 -0.00008 0.00010 -0.00020 4 2PY -0.00013 -0.00001 0.00011 -0.00010 -0.00021 5 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 6 3S 0.00313 -0.00423 -0.01055 0.01067 0.00524 7 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 8 3PY 0.00130 -0.00170 -0.00189 0.00161 0.00154 9 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 10 4XX -0.00050 0.00047 -0.00641 0.00643 0.00087 11 4YY -0.00030 0.00034 -0.00649 0.00644 0.00094 12 4ZZ -0.00041 0.00031 -0.00668 0.00662 0.00096 13 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 14 4XZ 0.00003 -0.00006 -0.00001 0.00003 0.00002 15 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 16 2 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 17 2S 0.00037 -0.00020 0.00096 -0.00109 0.00008 18 3 C 1S 0.00112 -0.00184 0.11427 -0.10091 0.69265 19 2S -0.00011 -0.00020 0.00518 -0.00467 0.03442 20 2PX 0.00011 0.00001 0.00022 -0.00023 -0.00009 21 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 22 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 23 3S 0.00037 0.00226 0.00255 -0.00298 -0.00823 24 3PX -0.00016 -0.00101 -0.00166 0.00202 0.00130 25 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 26 3PZ -0.00002 0.00014 0.00023 -0.00017 -0.00014 27 4XX 0.00000 -0.00005 -0.00124 0.00113 -0.00652 28 4YY 0.00001 0.00000 -0.00130 0.00113 -0.00680 29 4ZZ -0.00011 -0.00004 -0.00124 0.00106 -0.00677 30 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 31 4XZ -0.00001 0.00003 0.00000 0.00001 -0.00004 32 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 33 4 C 1S 0.00112 0.00184 0.11321 0.10210 0.69258 34 2S -0.00011 0.00020 0.00514 0.00473 0.03442 35 2PX 0.00011 -0.00001 0.00022 0.00023 -0.00009 36 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 37 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 38 3S 0.00037 -0.00226 0.00252 0.00301 -0.00823 39 3PX -0.00016 0.00101 -0.00164 -0.00203 0.00130 40 3PY 0.00034 0.00138 0.00028 0.00034 -0.00074 41 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 42 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 43 4YY 0.00001 0.00000 -0.00128 -0.00114 -0.00680 44 4ZZ -0.00011 0.00004 -0.00123 -0.00108 -0.00677 45 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 46 4XZ 0.00001 0.00003 0.00000 0.00001 0.00004 47 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 48 5 C 1S 0.02271 0.02480 0.68871 0.69773 -0.11409 49 2S 0.00084 0.00113 0.03426 0.03471 -0.00615 50 2PX 0.00013 0.00007 -0.00007 -0.00010 -0.00020 51 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 52 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 53 3S 0.00313 0.00423 -0.01044 -0.01078 0.00523 54 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 55 3PY -0.00130 -0.00170 0.00187 0.00163 -0.00154 56 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 57 4XX -0.00050 -0.00047 -0.00635 -0.00650 0.00087 58 4YY -0.00030 -0.00034 -0.00643 -0.00651 0.00094 59 4ZZ -0.00041 -0.00031 -0.00661 -0.00669 0.00096 60 4XY -0.00007 -0.00012 -0.00011 -0.00009 0.00001 61 4XZ -0.00003 -0.00006 0.00001 0.00003 -0.00002 62 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 63 6 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 64 2S 0.00037 0.00020 0.00095 0.00110 0.00008 65 7 C 1S 0.70180 -0.70178 -0.02293 0.02482 0.00257 66 2S 0.03531 -0.03572 -0.00138 0.00124 0.00008 67 2PX 0.00008 -0.00004 -0.00019 0.00010 -0.00006 68 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 69 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 70 3S -0.01091 0.01836 0.00282 -0.00301 -0.00067 71 3PX -0.00104 0.00116 0.00164 -0.00115 -0.00021 72 3PY 0.00112 0.00207 -0.00004 0.00056 0.00004 73 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 74 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 75 4YY -0.00661 0.00607 0.00003 -0.00005 0.00001 76 4ZZ -0.00635 0.00616 0.00013 -0.00021 -0.00004 77 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 78 4XZ 0.00003 -0.00006 0.00006 -0.00004 -0.00003 79 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 80 8 H 1S -0.00006 -0.00022 -0.00025 0.00007 0.00000 81 2S 0.00211 -0.00196 0.00015 -0.00039 -0.00006 82 9 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 83 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 84 10 C 1S 0.70167 0.70190 -0.02267 -0.02505 0.00257 85 2S 0.03530 0.03572 -0.00136 -0.00125 0.00008 86 2PX 0.00008 0.00004 -0.00019 -0.00010 -0.00006 87 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 88 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 89 3S -0.01090 -0.01836 0.00279 0.00304 -0.00067 90 3PX -0.00104 -0.00116 0.00163 0.00117 -0.00021 91 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 92 3PZ 0.00020 -0.00101 -0.00015 0.00065 -0.00015 93 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 94 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 95 4ZZ -0.00634 -0.00616 0.00012 0.00021 -0.00004 96 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 97 4XZ -0.00003 -0.00006 -0.00006 -0.00004 0.00003 98 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 99 11 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 100 2S 0.00174 0.00209 0.00044 -0.00024 0.00012 101 12 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 102 2S 0.00211 0.00196 0.00014 0.00040 -0.00006 103 13 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 104 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 105 14 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 106 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.10185 -0.09271 0.01519 -0.12679 0.01449 2 2S 0.00550 0.17663 -0.02992 0.24689 -0.02807 3 2PX 0.00015 0.01119 -0.10978 0.02207 -0.16967 4 2PY 0.00014 0.05461 -0.01062 0.02039 -0.00571 5 2PZ -0.00001 0.00629 0.01062 0.00578 0.03167 6 3S -0.00799 0.11312 -0.02379 0.19779 -0.04087 7 3PX -0.00095 -0.00119 -0.01982 -0.00003 -0.04194 8 3PY -0.00296 0.00356 -0.00227 -0.00034 -0.00748 9 3PZ -0.00020 0.00043 0.00185 0.00085 0.00809 10 4XX -0.00065 0.00303 0.00194 0.00255 0.00213 11 4YY -0.00076 0.00222 -0.00019 0.00092 -0.00025 12 4ZZ -0.00087 -0.00972 0.00190 -0.01192 0.00209 13 4XY 0.00005 0.00075 -0.00968 0.00131 -0.00816 14 4XZ -0.00003 -0.00183 -0.00154 -0.00233 -0.00231 15 4YZ 0.00001 0.00156 0.00077 0.00205 0.00182 16 2 H 1S -0.00006 0.03672 -0.00650 0.07585 -0.00979 17 2S -0.00021 0.00377 -0.00150 0.01736 -0.00454 18 3 C 1S -0.69473 -0.09472 0.10588 -0.07316 0.07804 19 2S -0.03505 0.18077 -0.20689 0.14546 -0.15889 20 2PX 0.00018 -0.05350 -0.00091 -0.06342 0.00987 21 2PY -0.00030 0.02014 -0.03760 -0.08558 0.09619 22 2PZ -0.00005 0.00799 -0.00638 -0.00081 0.01615 23 3S 0.01718 0.11809 -0.15157 0.09249 -0.11541 24 3PX -0.00370 -0.00463 -0.00865 0.01138 -0.02713 25 3PY 0.00300 0.00393 -0.00713 -0.02163 0.03018 26 3PZ 0.00070 0.00060 -0.00036 -0.00231 0.00820 27 4XX 0.00623 0.00269 0.00132 0.00646 -0.00334 28 4YY 0.00607 0.00294 -0.00518 -0.00708 0.00683 29 4ZZ 0.00651 -0.01015 0.01031 -0.00654 0.00636 30 4XY -0.00015 0.00048 0.00095 0.00506 0.00048 31 4XZ -0.00001 -0.00140 0.00130 -0.00131 0.00073 32 4YZ -0.00008 0.00181 -0.00267 -0.00033 0.00010 33 4 C 1S 0.69479 -0.09472 0.10589 0.07315 -0.07804 34 2S 0.03505 0.18077 -0.20691 -0.14545 0.15889 35 2PX -0.00018 -0.05350 -0.00091 0.06342 -0.00987 36 2PY -0.00030 -0.02014 0.03760 -0.08559 0.09619 37 2PZ -0.00005 -0.00799 0.00638 -0.00081 0.01615 38 3S -0.01718 0.11809 -0.15158 -0.09248 0.11541 39 3PX 0.00370 -0.00463 -0.00865 -0.01138 0.02714 40 3PY 0.00300 -0.00393 0.00713 -0.02163 0.03018 41 3PZ 0.00070 -0.00060 0.00036 -0.00231 0.00820 42 4XX -0.00624 0.00269 0.00132 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0.00000 0.00030 -0.00201 93 4XX -0.00001 0.00000 0.00000 -0.00002 0.00000 94 4YY -0.00007 0.00000 0.00000 -0.00003 -0.00001 95 4ZZ 0.00003 0.00000 0.00000 -0.00001 0.00005 96 4XY 0.00000 -0.00016 0.00002 0.00000 0.00000 97 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 98 4YZ -0.00001 0.00000 0.00000 -0.00002 0.00007 99 11 H 1S 0.00000 0.00005 0.00000 0.00000 -0.00002 100 2S -0.00022 0.00022 0.00000 -0.00001 -0.00090 101 12 H 1S 0.00005 0.00000 0.00000 0.00007 0.00000 102 2S 0.00091 0.00001 -0.00002 0.00021 0.00047 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.16548 82 9 H 1S -0.00766 0.21525 83 2S -0.02222 0.11367 0.15703 84 10 C 1S 0.00013 0.00000 0.00013 2.05057 85 2S -0.00241 -0.00012 -0.00208 -0.01171 0.30585 86 2PX -0.00002 -0.00008 -0.00110 0.00000 0.00000 87 2PY -0.00264 -0.00042 -0.00629 0.00000 0.00000 88 2PZ -0.00530 0.00000 0.00001 0.00000 0.00000 89 3S -0.00623 -0.00231 -0.00715 -0.03405 0.22795 90 3PX -0.00042 -0.00033 -0.00133 0.00000 0.00000 91 3PY -0.00496 -0.00251 -0.00987 0.00000 0.00000 92 3PZ -0.00932 0.00000 0.00000 0.00000 0.00000 93 4XX -0.00018 0.00001 0.00027 -0.00134 -0.00191 94 4YY -0.00045 0.00006 0.00018 -0.00123 -0.00378 95 4ZZ 0.00091 0.00000 -0.00022 -0.00141 -0.00045 96 4XY 0.00001 0.00005 0.00022 0.00000 0.00000 97 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00021 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S -0.00118 0.00000 -0.00005 -0.00170 0.02778 100 2S -0.00487 -0.00005 0.00002 -0.00067 0.01076 101 12 H 1S 0.00047 -0.00002 -0.00090 -0.00159 0.02636 102 2S 0.00576 -0.00118 -0.00487 -0.00043 0.00858 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00017 0.00000 -0.00014 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00001 0.00000 0.00001 0.00000 0.00009 86 87 88 89 90 86 2PX 0.39556 87 2PY 0.00000 0.38813 88 2PZ 0.00000 0.00000 0.40177 89 3S 0.00000 0.00000 0.00000 0.28464 90 3PX 0.10393 0.00000 0.00000 0.00000 0.09149 91 3PY 0.00000 0.09597 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.10449 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00046 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00295 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00026 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.05708 0.02347 0.01731 0.03186 0.03594 100 2S 0.03650 0.01576 0.01169 0.00795 0.03430 101 12 H 1S 0.00195 0.00003 0.09365 0.03058 0.00176 102 2S 0.00112 0.00002 0.06135 0.00317 0.00127 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00007 -0.00012 105 14 H 1S 0.00000 0.00000 0.00000 0.00009 0.00025 106 2S 0.00044 0.00002 0.00002 0.00148 0.00365 91 92 93 94 95 91 3PY 0.07637 92 3PZ 0.00000 0.08499 93 4XX 0.00000 0.00000 0.00125 94 4YY 0.00000 0.00000 -0.00002 0.00120 95 4ZZ 0.00000 0.00000 -0.00020 -0.00020 0.00192 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.01430 0.00988 0.00210 -0.00046 -0.00071 100 2S 0.01458 0.01045 0.00285 -0.00039 -0.00171 101 12 H 1S 0.00007 0.06164 -0.00095 -0.00097 0.00747 102 2S 0.00006 0.06229 -0.00265 -0.00250 0.00708 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00005 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00002 0.00001 0.00000 0.00000 0.00000 106 2S 0.00025 0.00016 -0.00001 0.00000 0.00000 96 97 98 99 100 96 4XY 0.00130 97 4XZ 0.00000 0.00072 98 4YZ 0.00000 0.00000 0.00058 99 11 H 1S 0.00263 0.00158 0.00071 0.21525 100 2S 0.00056 0.00035 0.00015 0.11367 0.15703 101 12 H 1S 0.00000 0.00037 0.00002 -0.00046 -0.00741 102 2S 0.00000 0.00012 0.00001 -0.00766 -0.02222 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 -0.00014 101 102 103 104 105 101 12 H 1S 0.21337 102 2S 0.11382 0.16548 103 13 H 1S 0.00000 0.00000 0.21739 104 2S 0.00000 0.00001 0.11592 0.16574 105 14 H 1S 0.00000 0.00000 -0.00001 -0.00068 0.21739 106 2S -0.00001 -0.00017 -0.00068 -0.00373 0.11592 106 106 2S 0.16574 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70786 3 2PX 0.74277 4 2PY 0.73833 5 2PZ 0.56638 6 3S 0.53291 7 3PX 0.18346 8 3PY 0.23508 9 3PZ 0.41582 10 4XX 0.00014 11 4YY 0.01411 12 4ZZ -0.02353 13 4XY 0.00951 14 4XZ 0.00646 15 4YZ 0.00195 16 2 H 1S 0.53225 17 2S 0.34174 18 3 C 1S 1.99184 19 2S 0.70864 20 2PX 0.75978 21 2PY 0.73306 22 2PZ 0.57774 23 3S 0.50231 24 3PX 0.20188 25 3PY 0.20061 26 3PZ 0.43060 27 4XX 0.01005 28 4YY 0.00173 29 4ZZ -0.02346 30 4XY 0.01195 31 4XZ 0.00384 32 4YZ 0.00534 33 4 C 1S 1.99184 34 2S 0.70864 35 2PX 0.75978 36 2PY 0.73306 37 2PZ 0.57774 38 3S 0.50231 39 3PX 0.20188 40 3PY 0.20061 41 3PZ 0.43060 42 4XX 0.01005 43 4YY 0.00173 44 4ZZ -0.02346 45 4XY 0.01195 46 4XZ 0.00384 47 4YZ 0.00534 48 5 C 1S 1.99186 49 2S 0.70786 50 2PX 0.74277 51 2PY 0.73833 52 2PZ 0.56639 53 3S 0.53291 54 3PX 0.18346 55 3PY 0.23508 56 3PZ 0.41582 57 4XX 0.00014 58 4YY 0.01411 59 4ZZ -0.02353 60 4XY 0.00951 61 4XZ 0.00646 62 4YZ 0.00195 63 6 H 1S 0.53225 64 2S 0.34174 65 7 C 1S 1.99208 66 2S 0.68029 67 2PX 0.70624 68 2PY 0.69363 69 2PZ 0.71189 70 3S 0.59795 71 3PX 0.30105 72 3PY 0.25606 73 3PZ 0.33246 74 4XX 0.00163 75 4YY -0.00285 76 4ZZ 0.00724 77 4XY 0.01051 78 4XZ 0.00561 79 4YZ 0.00492 80 8 H 1S 0.52574 81 2S 0.32476 82 9 H 1S 0.53050 83 2S 0.32998 84 10 C 1S 1.99208 85 2S 0.68029 86 2PX 0.70624 87 2PY 0.69363 88 2PZ 0.71189 89 3S 0.59795 90 3PX 0.30105 91 3PY 0.25606 92 3PZ 0.33246 93 4XX 0.00163 94 4YY -0.00285 95 4ZZ 0.00724 96 4XY 0.01051 97 4XZ 0.00561 98 4YZ 0.00492 99 11 H 1S 0.53050 100 2S 0.32998 101 12 H 1S 0.52574 102 2S 0.32476 103 13 H 1S 0.53343 104 2S 0.34384 105 14 H 1S 0.53343 106 2S 0.34384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934232 0.361438 0.665112 -0.032211 -0.039850 0.000278 2 H 0.361438 0.600691 -0.035830 0.005068 0.000278 0.000013 3 C 0.665112 -0.035830 4.826546 0.435981 -0.032211 0.005068 4 C -0.032211 0.005068 0.435981 4.826546 0.665112 -0.035830 5 C -0.039850 0.000278 -0.032211 0.665112 4.934232 0.361438 6 H 0.000278 0.000013 0.005068 -0.035830 0.361438 0.600691 7 C 0.371965 -0.051529 -0.035436 -0.027372 -0.028051 0.003777 8 H -0.041263 0.002543 -0.007369 0.003809 0.001472 0.000035 9 H -0.029602 -0.004162 0.003142 0.000777 0.003799 -0.000140 10 C -0.028051 0.003777 -0.027372 -0.035436 0.371966 -0.051529 11 H 0.003799 -0.000140 0.000777 0.003142 -0.029602 -0.004162 12 H 0.001472 0.000035 0.003809 -0.007370 -0.041263 0.002543 13 H -0.050021 -0.008025 0.361585 -0.047882 0.005827 -0.000167 14 H 0.005827 -0.000167 -0.047882 0.361585 -0.050021 -0.008025 7 8 9 10 11 12 1 C 0.371965 -0.041263 -0.029602 -0.028051 0.003799 0.001472 2 H -0.051529 0.002543 -0.004162 0.003777 -0.000140 0.000035 3 C -0.035436 -0.007369 0.003142 -0.027372 0.000777 0.003809 4 C -0.027372 0.003809 0.000777 -0.035436 0.003142 -0.007370 5 C -0.028051 0.001472 0.003799 0.371966 -0.029602 -0.041263 6 H 0.003777 0.000035 -0.000140 -0.051529 -0.004162 0.002543 7 C 5.031065 0.359874 0.364904 0.372944 -0.032908 -0.036899 8 H 0.359874 0.606490 -0.037742 -0.036899 -0.006978 0.006698 9 H 0.364904 -0.037742 0.599607 -0.032908 -0.000081 -0.006978 10 C 0.372944 -0.036899 -0.032908 5.031065 0.364904 0.359874 11 H -0.032908 -0.006978 -0.000081 0.364904 0.599606 -0.037742 12 H -0.036899 0.006698 -0.006978 0.359874 -0.037742 0.606490 13 H 0.006482 -0.000178 -0.000148 -0.000093 0.000009 0.000007 14 H -0.000093 0.000007 0.000009 0.006482 -0.000148 -0.000178 13 14 1 C -0.050021 0.005827 2 H -0.008025 -0.000167 3 C 0.361585 -0.047882 4 C -0.047882 0.361585 5 C 0.005827 -0.050021 6 H -0.000167 -0.008025 7 C 0.006482 -0.000093 8 H -0.000178 0.000007 9 H -0.000148 0.000009 10 C -0.000093 0.006482 11 H 0.000009 -0.000148 12 H 0.000007 -0.000178 13 H 0.614978 -0.005102 14 H -0.005102 0.614978 Mulliken charges: 1 1 C -0.123125 2 H 0.126011 3 C -0.115919 4 C -0.115919 5 C -0.123125 6 H 0.126011 7 C -0.298724 8 H 0.149503 9 H 0.139524 10 C -0.298724 11 H 0.139524 12 H 0.149503 13 H 0.122730 14 H 0.122730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002886 3 C 0.006810 4 C 0.006810 5 C 0.002886 7 C -0.009696 10 C -0.009697 Electronic spatial extent (au): = 508.2418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5578 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2161 XXY= -0.0001 XXZ= 0.0000 XZZ= -2.6590 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8884 YYYY= -295.4446 ZZZZ= -60.8320 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0001 YYYZ= 4.1373 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0995 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609934854D+02 E-N=-9.769114294824D+02 KE= 2.310703021214D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480502 9 O -0.734333 1.570672 10 O -0.612571 1.422423 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204781 14 O -0.437429 1.017483 15 O -0.414272 1.375257 16 O -0.409563 1.201252 17 O -0.385825 1.195927 18 O -0.364717 1.090231 19 O -0.328124 1.372549 20 O -0.313204 1.333363 21 O -0.299444 1.035173 22 O -0.205541 1.185834 23 V -0.017105 1.275050 24 V 0.087415 1.264770 25 V 0.097600 0.948792 26 V 0.139795 0.930361 27 V 0.141214 1.058672 28 V 0.153443 0.988459 29 V 0.168560 1.270640 30 V 0.173891 1.208529 31 V 0.194521 1.184216 32 V 0.212148 1.077906 33 V 0.234541 1.426755 34 V 0.256379 1.641252 35 V 0.269877 1.467275 36 V 0.342130 1.413705 37 V 0.408895 1.816887 38 V 0.482372 1.628601 39 V 0.487835 1.517305 40 V 0.530977 1.953126 41 V 0.552171 1.763347 42 V 0.582335 1.938944 43 V 0.586189 2.105783 44 V 0.601589 2.225645 45 V 0.608771 2.045149 46 V 0.637386 2.140979 47 V 0.643076 2.561533 48 V 0.648331 1.998518 49 V 0.661960 2.269027 50 V 0.724547 2.229228 51 V 0.734608 2.176104 52 V 0.765701 2.541462 53 V 0.833980 2.578702 54 V 0.850221 2.671708 55 V 0.851674 2.756099 56 V 0.865269 2.638503 57 V 0.876678 2.647932 58 V 0.909485 2.725652 59 V 0.912473 2.524907 60 V 0.943353 2.608227 61 V 0.952761 2.654467 62 V 0.964984 2.506155 63 V 1.063316 2.192684 64 V 1.066503 2.232260 65 V 1.086376 2.133938 66 V 1.166672 2.259554 67 V 1.250756 2.325898 68 V 1.345359 2.443745 69 V 1.385948 2.442061 70 V 1.410980 2.481272 71 V 1.508579 2.637381 72 V 1.517438 2.712555 73 V 1.578979 2.734062 74 V 1.598500 2.740598 75 V 1.703697 2.741706 76 V 1.727592 3.076562 77 V 1.852888 3.098461 78 V 1.861000 3.120664 79 V 1.902088 3.181704 80 V 1.933571 3.448195 81 V 1.943597 3.337606 82 V 2.007151 3.402457 83 V 2.036410 3.319206 84 V 2.054975 3.426345 85 V 2.181407 3.483695 86 V 2.187770 3.600062 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383354 3.765000 91 V 2.389470 3.743270 92 V 2.520275 3.898883 93 V 2.530306 4.099589 94 V 2.559966 3.895595 95 V 2.609144 4.085040 96 V 2.679317 4.302162 97 V 2.691861 4.552064 98 V 2.744468 4.443223 99 V 2.945960 4.824675 100 V 3.174899 4.902440 101 V 4.099212 10.157296 102 V 4.160965 10.201534 103 V 4.172067 10.226329 104 V 4.373299 10.217895 105 V 4.386616 10.231128 106 V 4.602416 10.324145 Total kinetic energy from orbitals= 2.310703021214D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d)|C6H8|JEF15|01-Dec- 2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine gfprint pop=full||cyclohexadieneblyp||0,1|C,-0.1054571746,1.4234 539032,-0.0929769555|H,-0.1074935943,2.5019909083,-0.2352886309|C,-1.2 519831452,0.7239073843,-0.1188342132|C,-1.2519817466,-0.7239431314,0.1 186613728|C,-0.1054442287,-1.4234736773,0.0928873634|H,-0.107475242,-2 .5020101076,0.2352029378|C,1.2034635136,0.7361514994,0.2252169397|H,1. 3692181613,0.7885856111,1.3150874622|H,2.0453228829,1.2677159221,-0.23 38484726|C,1.203488769,-0.7361528185,-0.2252161157|H,2.0453246587,-1.2 677064846,0.2339046249|H,1.3693168885,-0.7885817077,-1.3150756829|H,-2 .2026795716,1.2214061349,-0.2974216905|H,-2.2026841711,-1.2214544363,0 .2971820606||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=2 .684e-009|RMSF=7.666e-006|Dipole=0.1485141,0.0000015,0.0000056|Quadrup ole=1.152242,0.8934085,-2.0456505,0.0000146,0.0001153,-0.3576136|PG=C0 1 [X(C6H8)]||@ EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 0 hours 5 minutes 9.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 01 09:48:36 2017. 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex2\cyclohexadieneblyp.chk" ------------------ cyclohexadieneblyp ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1054571746,1.4234539032,-0.0929769555 H,0,-0.1074935943,2.5019909083,-0.2352886309 C,0,-1.2519831452,0.7239073843,-0.1188342132 C,0,-1.2519817466,-0.7239431314,0.1186613728 C,0,-0.1054442287,-1.4234736773,0.0928873634 H,0,-0.107475242,-2.5020101076,0.2352029378 C,0,1.2034635136,0.7361514994,0.2252169397 H,0,1.3692181613,0.7885856111,1.3150874622 H,0,2.0453228829,1.2677159221,-0.2338484726 C,0,1.203488769,-0.7361528185,-0.2252161157 H,0,2.0453246587,-1.2677064846,0.2339046249 H,0,1.3693168885,-0.7885817077,-1.3150756829 H,0,-2.2026795716,1.2214061349,-0.2974216905 H,0,-2.2026841711,-1.2214544363,0.2971820606 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5123 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.4672 calculate D2E/DX2 analytically ! ! R5 R(3,13) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.3433 calculate D2E/DX2 analytically ! ! R7 R(4,14) 1.0878 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(5,10) 1.5123 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.1036 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0964 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.5397 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.1036 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.8079 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.6676 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 120.4049 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.715 calculate D2E/DX2 analytically ! ! A5 A(1,3,13) 120.7261 calculate D2E/DX2 analytically ! ! A6 A(4,3,13) 118.5487 calculate D2E/DX2 analytically ! ! A7 A(3,4,5) 120.715 calculate D2E/DX2 analytically ! ! A8 A(3,4,14) 118.5487 calculate D2E/DX2 analytically ! ! A9 A(5,4,14) 120.7261 calculate D2E/DX2 analytically ! ! A10 A(4,5,6) 120.8079 calculate D2E/DX2 analytically ! ! A11 A(4,5,10) 120.4048 calculate D2E/DX2 analytically ! ! A12 A(6,5,10) 118.6677 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 108.4324 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 110.8646 calculate D2E/DX2 analytically ! ! A15 A(1,7,10) 111.9047 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 105.9697 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 109.5317 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 109.9451 calculate D2E/DX2 analytically ! ! A19 A(5,10,7) 111.9047 calculate D2E/DX2 analytically ! ! A20 A(5,10,11) 110.8646 calculate D2E/DX2 analytically ! ! A21 A(5,10,12) 108.4323 calculate D2E/DX2 analytically ! ! A22 A(7,10,11) 109.9452 calculate D2E/DX2 analytically ! ! A23 A(7,10,12) 109.5316 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 105.9697 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -177.9058 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,13) 0.9171 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) -1.9341 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,13) 176.8888 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 85.2229 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) -30.7146 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,10) -153.8571 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) -90.834 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,9) 153.2285 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,10) 30.086 calculate D2E/DX2 analytically ! ! D11 D(1,3,4,5) -13.7964 calculate D2E/DX2 analytically ! ! D12 D(1,3,4,14) 167.3554 calculate D2E/DX2 analytically ! ! D13 D(13,3,4,5) 167.3556 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,14) -11.4926 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) -177.906 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,10) -1.9343 calculate D2E/DX2 analytically ! ! D17 D(14,4,5,6) 0.9169 calculate D2E/DX2 analytically ! ! D18 D(14,4,5,10) 176.8887 calculate D2E/DX2 analytically ! ! D19 D(4,5,10,7) 30.0862 calculate D2E/DX2 analytically ! ! D20 D(4,5,10,11) 153.2289 calculate D2E/DX2 analytically ! ! D21 D(4,5,10,12) -90.8336 calculate D2E/DX2 analytically ! ! D22 D(6,5,10,7) -153.8568 calculate D2E/DX2 analytically ! ! D23 D(6,5,10,11) -30.7142 calculate D2E/DX2 analytically ! ! D24 D(6,5,10,12) 85.2234 calculate D2E/DX2 analytically ! ! D25 D(1,7,10,5) -42.2176 calculate D2E/DX2 analytically ! ! D26 D(1,7,10,11) -165.879 calculate D2E/DX2 analytically ! ! D27 D(1,7,10,12) 78.0628 calculate D2E/DX2 analytically ! ! D28 D(8,7,10,5) 78.0629 calculate D2E/DX2 analytically ! ! D29 D(8,7,10,11) -45.5984 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,12) -161.6567 calculate D2E/DX2 analytically ! ! D31 D(9,7,10,5) -165.8788 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) 70.4598 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) -45.5984 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 -0.105457 1.423454 -0.092977 2 1 0 -0.107494 2.501991 -0.235289 3 6 0 -1.251983 0.723907 -0.118834 4 6 0 -1.251982 -0.723943 0.118661 5 6 0 -0.105444 -1.423474 0.092887 6 1 0 -0.107475 -2.502010 0.235203 7 6 0 1.203464 0.736151 0.225217 8 1 0 1.369218 0.788586 1.315087 9 1 0 2.045323 1.267716 -0.233848 10 6 0 1.203489 -0.736153 -0.225216 11 1 0 2.045325 -1.267706 0.233905 12 1 0 1.369317 -0.788582 -1.315076 13 1 0 -2.202680 1.221406 -0.297422 14 1 0 -2.202684 -1.221454 0.297182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087887 0.000000 3 C 1.343338 2.117782 0.000000 4 C 2.443486 3.441189 1.467200 0.000000 5 C 2.852988 3.939159 2.443486 1.343337 0.000000 6 H 3.939159 5.026071 3.441189 2.117782 1.087887 7 C 1.512252 2.246967 2.479464 2.858748 2.528781 8 H 2.135502 2.742280 2.988480 3.254208 2.926023 9 H 2.161008 2.481543 3.343828 3.868228 3.460500 10 C 2.528780 3.493473 2.858747 2.479463 1.512252 11 H 3.460500 4.366393 3.868228 3.343829 2.161008 12 H 2.926019 3.764941 3.254202 2.988476 2.135502 13 H 2.116828 2.456331 1.087760 2.204844 3.397959 14 H 3.397959 4.305507 2.204843 1.087760 2.116829 6 7 8 9 10 6 H 0.000000 7 C 3.493473 0.000000 8 H 3.764943 1.103649 0.000000 9 H 4.366392 1.096371 1.756669 0.000000 10 C 2.246968 1.539666 2.173667 2.173534 0.000000 11 H 2.481543 2.173535 2.419590 2.578209 1.096371 12 H 2.742283 2.173665 3.066792 2.419586 1.103649 13 H 4.305508 3.480005 3.942838 4.248731 3.929279 14 H 2.456332 3.929280 4.223136 4.952123 3.480005 11 12 13 14 11 H 0.000000 12 H 1.756669 0.000000 13 H 4.952124 4.223130 0.000000 14 H 4.248732 3.942835 2.514184 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 0.113644 -1.425045 -0.064320 2 1 0 0.115663 -2.506223 -0.184939 3 6 0 1.260185 -0.726181 -0.104183 4 6 0 1.260205 0.726147 0.104182 5 6 0 0.113683 1.425042 0.064322 6 1 0 0.115731 2.506219 0.184945 7 6 0 -1.195274 -0.731464 0.239958 8 1 0 -1.361067 -0.761992 1.330656 9 1 0 -2.037128 -1.272125 -0.208368 10 6 0 -1.195253 0.731496 -0.239958 11 1 0 -2.037094 1.272181 0.208363 12 1 0 -1.361042 0.762026 -1.330657 13 1 0 2.210878 -1.227186 -0.272708 14 1 0 2.210912 1.227125 0.272707 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547738 5.0411584 2.6740026 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.214756235353 -2.692944191239 -0.121547822073 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.214756235353 -2.692944191239 -0.121547822073 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.214756235353 -2.692944191239 -0.121547822073 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.214756235353 -2.692944191239 -0.121547822073 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.218572137082 -4.736074481439 -0.349484526455 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.218572137082 -4.736074481439 -0.349484526455 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 2.381405135978 -1.372283937373 -0.196877697326 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 8 SP 3 bf 19 - 22 2.381405135978 -1.372283937373 -0.196877697326 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 9 SP 1 bf 23 - 26 2.381405135978 -1.372283937373 -0.196877697326 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 2.381405135978 -1.372283937373 -0.196877697326 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 2.381442879305 1.372219845839 0.196876013547 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 12 SP 3 bf 34 - 37 2.381442879305 1.372219845839 0.196876013547 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 13 SP 1 bf 38 - 41 2.381442879305 1.372219845839 0.196876013547 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 2.381442879305 1.372219845839 0.196876013547 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 0.214829778784 2.692938859411 0.121550598767 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 16 SP 3 bf 49 - 52 0.214829778784 2.692938859411 0.121550598767 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 17 SP 1 bf 53 - 56 0.214829778784 2.692938859411 0.121550598767 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 0.214829778784 2.692938859411 0.121550598767 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.218700211281 4.736068059601 0.349494963781 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.218700211281 4.736068059601 0.349494963781 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -2.258739811300 -1.382265983035 0.453454049619 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 C7 Shell 22 SP 3 bf 66 - 69 -2.258739811300 -1.382265983035 0.453454049619 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 C7 Shell 23 SP 1 bf 70 - 73 -2.258739811300 -1.382265983035 0.453454049619 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -2.258739811300 -1.382265983035 0.453454049619 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -2.572044822432 -1.439956711152 2.514574531878 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -2.572044822432 -1.439956711152 2.514574531878 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -3.849613690178 -2.403968165373 -0.393758096876 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -3.849613690178 -2.403968165373 -0.393758096876 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -2.258700699516 1.382327143472 -0.453454907818 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -2.258700699516 1.382327143472 -0.453454907818 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -2.258700699516 1.382327143472 -0.453454907818 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -2.258700699516 1.382327143472 -0.453454907818 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.849549752932 2.404074086202 0.393749523982 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 -3.849549752932 2.404074086202 0.393749523982 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.571996309266 1.440020824066 -2.514576679996 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -2.571996309266 1.440020824066 -2.514576679996 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 4.177953553447 -2.319045020109 -0.515343415086 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 4.177953553447 -2.319045020109 -0.515343415086 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 4.178017561373 2.318930985748 0.515342290467 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 4.178017561373 2.318930985748 0.515342290467 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 218.5609934854 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex2\cyclohexadieneblyp.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) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-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 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-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. 22 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= 4.02D-14 3.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 235 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 -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40889 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08638 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.02271 -0.02480 0.69616 -0.69029 -0.11410 2 2S 0.00084 -0.00113 0.03463 -0.03434 -0.00615 3 2PX 0.00013 -0.00007 -0.00008 0.00010 -0.00020 4 2PY -0.00013 -0.00001 0.00011 -0.00010 -0.00021 5 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 6 3S 0.00313 -0.00423 -0.01055 0.01067 0.00524 7 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 8 3PY 0.00130 -0.00170 -0.00189 0.00161 0.00154 9 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 10 4XX -0.00050 0.00047 -0.00642 0.00643 0.00087 11 4YY -0.00030 0.00034 -0.00650 0.00644 0.00094 12 4ZZ -0.00041 0.00031 -0.00668 0.00661 0.00096 13 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 14 4XZ 0.00003 -0.00006 -0.00001 0.00003 0.00002 15 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 16 2 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 17 2S 0.00037 -0.00020 0.00096 -0.00109 0.00008 18 3 C 1S 0.00112 -0.00184 0.11430 -0.10087 0.69265 19 2S -0.00011 -0.00020 0.00519 -0.00467 0.03442 20 2PX 0.00011 0.00001 0.00022 -0.00023 -0.00009 21 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 22 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 23 3S 0.00037 0.00226 0.00256 -0.00298 -0.00823 24 3PX -0.00016 -0.00101 -0.00166 0.00202 0.00130 25 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 26 3PZ -0.00002 0.00014 0.00023 -0.00017 -0.00014 27 4XX 0.00000 -0.00005 -0.00124 0.00113 -0.00652 28 4YY 0.00001 0.00000 -0.00130 0.00113 -0.00680 29 4ZZ -0.00011 -0.00004 -0.00124 0.00106 -0.00677 30 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 31 4XZ -0.00001 0.00003 0.00000 0.00001 -0.00004 32 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 33 4 C 1S 0.00112 0.00184 0.11318 0.10214 0.69258 34 2S -0.00011 0.00020 0.00513 0.00473 0.03442 35 2PX 0.00011 -0.00001 0.00022 0.00023 -0.00009 36 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 37 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 38 3S 0.00037 -0.00226 0.00252 0.00301 -0.00823 39 3PX -0.00016 0.00101 -0.00164 -0.00204 0.00130 40 3PY 0.00034 0.00138 0.00028 0.00034 -0.00074 41 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 42 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 43 4YY 0.00001 0.00000 -0.00128 -0.00114 -0.00680 44 4ZZ -0.00011 0.00004 -0.00123 -0.00108 -0.00677 45 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 46 4XZ 0.00001 0.00003 0.00000 0.00001 0.00004 47 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 48 5 C 1S 0.02271 0.02480 0.68845 0.69798 -0.11409 49 2S 0.00084 0.00113 0.03425 0.03473 -0.00615 50 2PX 0.00013 0.00007 -0.00007 -0.00010 -0.00020 51 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 52 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 53 3S 0.00313 0.00423 -0.01043 -0.01078 0.00523 54 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 55 3PY -0.00130 -0.00170 0.00187 0.00163 -0.00154 56 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 57 4XX -0.00050 -0.00047 -0.00634 -0.00650 0.00087 58 4YY -0.00030 -0.00034 -0.00643 -0.00651 0.00094 59 4ZZ -0.00041 -0.00031 -0.00661 -0.00669 0.00096 60 4XY -0.00007 -0.00012 -0.00011 -0.00009 0.00001 61 4XZ -0.00003 -0.00006 0.00001 0.00003 -0.00002 62 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 63 6 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 64 2S 0.00037 0.00020 0.00095 0.00110 0.00008 65 7 C 1S 0.70180 -0.70178 -0.02294 0.02481 0.00257 66 2S 0.03531 -0.03572 -0.00138 0.00124 0.00008 67 2PX 0.00008 -0.00004 -0.00019 0.00010 -0.00006 68 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 69 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 70 3S -0.01091 0.01836 0.00282 -0.00301 -0.00067 71 3PX -0.00104 0.00116 0.00164 -0.00115 -0.00021 72 3PY 0.00112 0.00207 -0.00004 0.00056 0.00004 73 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 74 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 75 4YY -0.00661 0.00607 0.00003 -0.00005 0.00001 76 4ZZ -0.00635 0.00616 0.00013 -0.00021 -0.00004 77 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 78 4XZ 0.00003 -0.00006 0.00006 -0.00004 -0.00003 79 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 80 8 H 1S -0.00006 -0.00022 -0.00025 0.00007 0.00000 81 2S 0.00211 -0.00196 0.00015 -0.00039 -0.00006 82 9 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 83 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 84 10 C 1S 0.70167 0.70190 -0.02266 -0.02506 0.00257 85 2S 0.03530 0.03572 -0.00136 -0.00125 0.00008 86 2PX 0.00008 0.00004 -0.00019 -0.00010 -0.00006 87 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 88 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 89 3S -0.01090 -0.01836 0.00279 0.00304 -0.00067 90 3PX -0.00104 -0.00116 0.00163 0.00117 -0.00021 91 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 92 3PZ 0.00020 -0.00101 -0.00015 0.00065 -0.00015 93 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 94 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 95 4ZZ -0.00634 -0.00616 0.00012 0.00021 -0.00004 96 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 97 4XZ -0.00003 -0.00006 -0.00006 -0.00004 0.00003 98 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 99 11 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 100 2S 0.00174 0.00209 0.00044 -0.00024 0.00012 101 12 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 102 2S 0.00211 0.00196 0.00014 0.00040 -0.00006 103 13 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 104 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 105 14 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 106 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.10185 -0.09271 0.01519 -0.12679 0.01449 2 2S 0.00550 0.17663 -0.02992 0.24689 -0.02807 3 2PX 0.00015 0.01119 -0.10978 0.02207 -0.16967 4 2PY 0.00014 0.05461 -0.01062 0.02039 -0.00571 5 2PZ -0.00001 0.00629 0.01062 0.00578 0.03167 6 3S -0.00799 0.11312 -0.02379 0.19779 -0.04087 7 3PX -0.00095 -0.00119 -0.01982 -0.00003 -0.04194 8 3PY -0.00296 0.00356 -0.00227 -0.00034 -0.00748 9 3PZ -0.00020 0.00043 0.00185 0.00085 0.00809 10 4XX -0.00065 0.00303 0.00194 0.00255 0.00213 11 4YY -0.00076 0.00222 -0.00019 0.00092 -0.00025 12 4ZZ -0.00087 -0.00972 0.00190 -0.01192 0.00209 13 4XY 0.00005 0.00075 -0.00968 0.00131 -0.00816 14 4XZ -0.00003 -0.00183 -0.00154 -0.00233 -0.00231 15 4YZ 0.00001 0.00156 0.00077 0.00205 0.00182 16 2 H 1S -0.00006 0.03672 -0.00650 0.07585 -0.00979 17 2S -0.00021 0.00377 -0.00150 0.01736 -0.00454 18 3 C 1S -0.69473 -0.09472 0.10588 -0.07316 0.07804 19 2S -0.03505 0.18077 -0.20689 0.14546 -0.15889 20 2PX 0.00018 -0.05350 -0.00091 -0.06342 0.00987 21 2PY -0.00030 0.02014 -0.03760 -0.08558 0.09619 22 2PZ -0.00005 0.00799 -0.00638 -0.00081 0.01615 23 3S 0.01718 0.11809 -0.15157 0.09249 -0.11541 24 3PX -0.00370 -0.00463 -0.00865 0.01138 -0.02713 25 3PY 0.00300 0.00393 -0.00713 -0.02163 0.03018 26 3PZ 0.00070 0.00060 -0.00036 -0.00231 0.00820 27 4XX 0.00623 0.00269 0.00132 0.00646 -0.00334 28 4YY 0.00607 0.00294 -0.00518 -0.00708 0.00683 29 4ZZ 0.00651 -0.01015 0.01031 -0.00654 0.00636 30 4XY -0.00015 0.00048 0.00095 0.00506 0.00048 31 4XZ -0.00001 -0.00140 0.00130 -0.00131 0.00073 32 4YZ -0.00008 0.00181 -0.00267 -0.00033 0.00010 33 4 C 1S 0.69479 -0.09472 0.10589 0.07315 -0.07804 34 2S 0.03505 0.18077 -0.20691 -0.14545 0.15889 35 2PX -0.00018 -0.05350 -0.00091 0.06342 -0.00987 36 2PY -0.00030 -0.02014 0.03760 -0.08559 0.09619 37 2PZ -0.00005 -0.00799 0.00638 -0.00081 0.01615 38 3S -0.01718 0.11809 -0.15158 -0.09248 0.11541 39 3PX 0.00370 -0.00463 -0.00865 -0.01138 0.02714 40 3PY 0.00300 -0.00393 0.00713 -0.02163 0.03018 41 3PZ 0.00070 -0.00060 0.00036 -0.00231 0.00820 42 4XX -0.00624 0.00269 0.00132 -0.00646 0.00334 43 4YY -0.00607 0.00294 -0.00518 0.00708 -0.00683 44 4ZZ -0.00651 -0.01015 0.01031 0.00654 -0.00636 45 4XY -0.00015 -0.00048 -0.00095 0.00506 0.00048 46 4XZ -0.00001 0.00140 -0.00130 -0.00131 0.00073 47 4YZ 0.00008 0.00181 -0.00267 0.00033 -0.00010 48 5 C 1S -0.10186 -0.09271 0.01520 0.12679 -0.01449 49 2S -0.00550 0.17663 -0.02994 -0.24688 0.02807 50 2PX -0.00015 0.01119 -0.10978 -0.02206 0.16967 51 2PY 0.00014 -0.05461 0.01063 0.02039 -0.00572 52 2PZ -0.00001 -0.00629 -0.01061 0.00578 0.03167 53 3S 0.00799 0.11312 -0.02380 -0.19779 0.04087 54 3PX 0.00095 -0.00119 -0.01982 0.00003 0.04194 55 3PY -0.00296 -0.00356 0.00227 -0.00034 -0.00748 56 3PZ -0.00020 -0.00043 -0.00185 0.00085 0.00809 57 4XX 0.00065 0.00303 0.00195 -0.00255 -0.00213 58 4YY 0.00076 0.00222 -0.00019 -0.00092 0.00025 59 4ZZ 0.00087 -0.00972 0.00191 0.01192 -0.00209 60 4XY 0.00005 -0.00075 0.00968 0.00131 -0.00816 61 4XZ -0.00003 0.00183 0.00154 -0.00233 -0.00231 62 4YZ -0.00001 0.00156 0.00077 -0.00205 -0.00182 63 6 H 1S 0.00006 0.03672 -0.00651 -0.07585 0.00979 64 2S 0.00021 0.00377 -0.00150 -0.01736 0.00454 65 7 C 1S -0.00186 -0.08894 -0.11096 -0.06272 -0.10245 66 2S -0.00027 0.16567 0.21507 0.12106 0.20646 67 2PX 0.00004 0.03693 -0.02489 0.04252 -0.01910 68 2PY 0.00000 0.01987 0.04045 -0.06396 -0.09801 69 2PZ 0.00001 -0.01382 -0.01052 -0.00032 0.04015 70 3S 0.00313 0.13095 0.18364 0.10489 0.20506 71 3PX 0.00096 0.00843 -0.01144 0.00690 -0.00975 72 3PY 0.00038 0.00474 0.00567 -0.01380 -0.03514 73 3PZ -0.00051 0.00131 -0.00140 0.00217 0.01682 74 4XX -0.00009 0.00171 -0.00510 0.00599 0.00011 75 4YY -0.00005 0.00109 0.00325 -0.00634 -0.01019 76 4ZZ -0.00003 -0.00287 0.00019 -0.00083 0.00339 77 4XY 0.00000 -0.00029 0.00218 -0.00385 0.00312 78 4XZ -0.00002 -0.00126 0.00145 -0.00135 0.00163 79 4YZ -0.00004 -0.00109 -0.00195 0.00305 0.00532 80 8 H 1S -0.00009 0.04333 0.06717 0.03748 0.09614 81 2S 0.00010 0.00153 0.01503 0.00566 0.03500 82 9 H 1S -0.00007 0.04002 0.07234 0.03992 0.09785 83 2S -0.00016 0.00579 0.01531 0.00892 0.03809 84 10 C 1S 0.00186 -0.08894 -0.11096 0.06273 0.10245 85 2S 0.00027 0.16567 0.21506 -0.12108 -0.20646 86 2PX -0.00004 0.03693 -0.02490 -0.04252 0.01910 87 2PY 0.00000 -0.01987 -0.04045 -0.06396 -0.09801 88 2PZ 0.00001 0.01382 0.01052 -0.00032 0.04015 89 3S -0.00313 0.13095 0.18364 -0.10491 -0.20506 90 3PX -0.00096 0.00843 -0.01144 -0.00690 0.00975 91 3PY 0.00038 -0.00474 -0.00567 -0.01380 -0.03514 92 3PZ -0.00051 -0.00131 0.00140 0.00217 0.01682 93 4XX 0.00009 0.00171 -0.00510 -0.00599 -0.00011 94 4YY 0.00005 0.00109 0.00325 0.00634 0.01019 95 4ZZ 0.00003 -0.00287 0.00019 0.00083 -0.00339 96 4XY 0.00000 0.00029 -0.00218 -0.00385 0.00312 97 4XZ -0.00002 0.00126 -0.00145 -0.00135 0.00163 98 4YZ 0.00004 -0.00109 -0.00195 -0.00305 -0.00532 99 11 H 1S 0.00007 0.04002 0.07234 -0.03993 -0.09785 100 2S 0.00016 0.00579 0.01531 -0.00892 -0.03809 101 12 H 1S 0.00009 0.04333 0.06717 -0.03749 -0.09614 102 2S -0.00010 0.00153 0.01503 -0.00566 -0.03500 103 13 H 1S 0.00029 0.03726 -0.06327 0.04174 -0.07658 104 2S -0.00046 0.00411 -0.01426 0.00204 -0.02253 105 14 H 1S -0.00029 0.03726 -0.06327 -0.04174 0.07658 106 2S 0.00046 0.00411 -0.01426 -0.00204 0.02253 11 12 13 14 15 O O O O O Eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 1 1 C 1S -0.10330 0.00586 0.05685 -0.03452 0.00301 2 2S 0.21140 -0.01185 -0.11852 0.07091 -0.00600 3 2PX 0.00130 -0.00201 0.08362 0.03745 0.27039 4 2PY -0.07478 0.20786 0.10826 -0.03172 0.04617 5 2PZ -0.00629 0.02125 0.04345 0.07500 -0.05639 6 3S 0.17231 -0.02909 -0.11521 0.10357 -0.02991 7 3PX -0.00831 -0.00589 0.03555 0.01074 0.08444 8 3PY -0.04484 0.06814 0.04814 -0.00745 0.00276 9 3PZ -0.00378 0.00619 0.01987 0.03947 -0.02422 10 4XX -0.00763 -0.00299 0.01061 -0.00990 0.00255 11 4YY 0.00451 -0.00144 -0.00979 0.00515 -0.00417 12 4ZZ -0.00833 -0.00009 0.00560 -0.00069 -0.00051 13 4XY -0.00053 0.00132 0.00227 0.00107 0.00536 14 4XZ -0.00060 0.00044 -0.00314 -0.00206 0.00206 15 4YZ 0.00167 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0.12217 10 4XX -0.20733 0.69293 -0.20751 0.12671 0.60749 11 4YY -0.20387 -0.41000 0.35477 0.05606 -0.49057 12 4ZZ 0.36962 -0.37157 -0.02402 -0.08759 -0.19476 13 4XY -0.02914 0.36436 0.71637 0.67277 -0.03184 14 4XZ 0.01007 0.02198 0.13996 0.04594 -0.16766 15 4YZ -0.12062 -0.02325 0.00454 -0.10219 -0.02277 16 2 H 1S 0.14758 0.19990 -0.17535 -0.03479 0.22476 17 2S -0.24600 -0.02001 0.08335 -0.02742 0.03529 18 3 C 1S -0.04302 0.02456 0.02477 -0.00566 0.06885 19 2S -0.17456 -0.14720 -0.12654 -0.13323 -0.12439 20 2PX -0.12399 0.37527 0.23975 0.30254 0.09640 21 2PY -0.13870 0.31754 0.01362 0.35997 -0.04083 22 2PZ 0.01317 0.00275 -0.03286 0.01329 -0.02556 23 3S 2.09027 -0.94233 -1.05509 0.01379 -2.08178 24 3PX -1.34352 0.45167 0.44032 0.82548 0.83754 25 3PY 0.04521 0.18408 0.47833 1.51780 -0.76032 26 3PZ 0.14127 -0.05021 -0.03188 0.18301 -0.17172 27 4XX 0.43870 -0.12546 -0.52426 -0.62323 0.35853 28 4YY -0.17997 -0.18099 0.26213 0.51649 -0.48600 29 4ZZ -0.31661 0.24978 0.17406 0.05167 0.32931 30 4XY 0.20398 -0.44653 -0.15821 -0.51972 -0.64364 31 4XZ -0.11672 0.06723 0.11406 -0.02467 -0.09505 32 4YZ -0.03522 0.15388 0.02042 0.11120 -0.10127 33 4 C 1S 0.04302 0.02456 0.02477 0.00566 -0.06885 34 2S 0.17456 -0.14720 -0.12654 0.13323 0.12439 35 2PX 0.12399 0.37526 0.23975 -0.30253 -0.09641 36 2PY -0.13871 -0.31755 -0.01363 0.35998 -0.04083 37 2PZ 0.01317 -0.00275 0.03286 0.01329 -0.02556 38 3S -2.09028 -0.94230 -1.05510 -0.01379 2.08178 39 3PX 1.34352 0.45165 0.44032 -0.82544 -0.83757 40 3PY 0.04517 -0.18409 -0.47835 1.51782 -0.76030 41 3PZ 0.14127 0.05021 0.03188 0.18301 -0.17172 42 4XX -0.43869 -0.12543 -0.52426 0.62321 -0.35856 43 4YY 0.17996 -0.18102 0.26213 -0.51646 0.48603 44 4ZZ 0.31661 0.24977 0.17406 -0.05167 -0.32931 45 4XY 0.20401 0.44653 0.15824 -0.51975 -0.64361 46 4XZ -0.11672 -0.06722 -0.11406 -0.02468 -0.09505 47 4YZ 0.03522 0.15388 0.02042 -0.11120 0.10127 48 5 C 1S -0.05540 -0.04867 0.01040 0.00075 0.04235 49 2S -0.03658 0.17423 0.02885 -0.20469 -0.07118 50 2PX 0.14507 0.26493 0.33604 -0.40732 -0.19730 51 2PY -0.19885 -0.19958 -0.07904 0.19572 0.08636 52 2PZ -0.01228 -0.01304 0.02647 -0.02101 -0.00513 53 3S 2.46998 1.09080 0.24735 -0.62009 -1.60216 54 3PX 0.07866 0.46491 1.06728 -1.32640 0.20358 55 3PY -0.93127 -0.43687 -0.04528 -0.01369 0.79285 56 3PZ -0.17283 -0.04091 0.09425 -0.26720 0.12217 57 4XX 0.20734 0.69290 -0.20754 -0.12668 -0.60749 58 4YY 0.20387 -0.40998 0.35480 -0.05609 0.49057 59 4ZZ -0.36963 -0.37156 -0.02402 0.08759 0.19475 60 4XY -0.02914 -0.36440 -0.71636 0.67277 -0.03180 61 4XZ 0.01007 -0.02198 -0.13996 0.04594 -0.16766 62 4YZ 0.12063 -0.02325 0.00454 0.10219 0.02277 63 6 H 1S -0.14757 0.19990 -0.17535 0.03479 -0.22477 64 2S 0.24600 -0.02001 0.08335 0.02742 -0.03529 65 7 C 1S 0.02142 0.01296 -0.04021 -0.00247 0.04093 66 2S -0.13741 -0.05118 0.06129 0.00528 0.03379 67 2PX 0.10113 -0.07693 0.18149 0.12325 -0.11875 68 2PY -0.24723 0.08380 -0.09269 -0.14704 0.06041 69 2PZ 0.05278 0.02015 -0.04129 0.00252 0.03274 70 3S 0.26337 -0.13123 0.78769 0.30383 -1.33059 71 3PX 0.54943 -0.08245 0.40511 0.48230 -0.35062 72 3PY -0.71773 -0.08263 -0.28726 -0.69068 0.00570 73 3PZ 0.03619 -0.11134 -0.15988 0.06733 0.17217 74 4XX 0.56400 0.12125 0.18336 0.33502 0.04201 75 4YY -0.60425 -0.17987 -0.07472 -0.32338 -0.06793 76 4ZZ 0.13352 0.13025 -0.18106 -0.00177 0.12511 77 4XY -0.09435 0.18076 -0.34377 -0.14870 0.35469 78 4XZ -0.09999 0.11251 -0.20294 -0.08920 0.04021 79 4YZ 0.35711 -0.17956 0.05323 0.18035 -0.00546 80 8 H 1S -0.06626 -0.01483 0.01268 -0.03113 0.01736 81 2S 0.02651 0.05399 0.02064 -0.00313 0.02254 82 9 H 1S -0.10333 -0.08783 0.07748 -0.01833 -0.04307 83 2S -0.03958 0.02027 0.02455 0.00970 0.14330 84 10 C 1S -0.02142 0.01296 -0.04021 0.00247 -0.04093 85 2S 0.13741 -0.05118 0.06129 -0.00528 -0.03379 86 2PX -0.10114 -0.07693 0.18149 -0.12325 0.11875 87 2PY -0.24723 -0.08380 0.09268 -0.14703 0.06040 88 2PZ 0.05278 -0.02015 0.04129 0.00252 0.03274 89 3S -0.26338 -0.13122 0.78769 -0.30383 1.33059 90 3PX -0.54946 -0.08244 0.40511 -0.48232 0.35062 91 3PY -0.71772 0.08265 0.28724 -0.69066 0.00569 92 3PZ 0.03619 0.11134 0.15988 0.06733 0.17216 93 4XX -0.56401 0.12125 0.18338 -0.33503 -0.04199 94 4YY 0.60425 -0.17987 -0.07473 0.32339 0.06791 95 4ZZ -0.13352 0.13025 -0.18106 0.00177 -0.12511 96 4XY -0.09432 -0.18077 0.34376 -0.14868 0.35470 97 4XZ -0.10000 -0.11252 0.20294 -0.08920 0.04021 98 4YZ -0.35712 -0.17955 0.05322 -0.18034 0.00546 99 11 H 1S 0.10333 -0.08784 0.07748 0.01833 0.04307 100 2S 0.03958 0.02027 0.02455 -0.00970 -0.14329 101 12 H 1S 0.06626 -0.01483 0.01268 0.03113 -0.01736 102 2S -0.02650 0.05399 0.02064 0.00313 -0.02254 103 13 H 1S -0.07208 -0.08629 0.15646 -0.02818 -0.29325 104 2S 0.27400 -0.03584 -0.10992 0.01451 -0.08908 105 14 H 1S 0.07208 -0.08629 0.15646 0.02818 0.29325 106 2S -0.27400 -0.03583 -0.10992 -0.01451 0.08908 101 102 103 104 105 V V V V V Eigenvalues -- 4.09921 4.16097 4.17207 4.37330 4.38662 1 1 C 1S -0.15423 0.29764 -0.15022 -0.26763 -0.04993 2 2S 1.08275 -1.85280 0.85752 1.52954 0.18193 3 2PX 0.09429 -0.00880 -0.16063 -0.03695 -0.17079 4 2PY 0.06784 0.04938 -0.06607 -0.14315 -0.07328 5 2PZ 0.00089 0.01148 0.00393 -0.01663 0.01551 6 3S 0.22230 -0.87025 0.68220 1.81964 0.47885 7 3PX -0.00211 -0.00410 0.24112 -0.06699 0.25750 8 3PY -0.02901 -0.03266 0.14487 0.44802 0.17133 9 3PZ 0.01189 -0.00614 0.02046 0.08175 -0.02369 10 4XX -0.52890 1.15413 -0.59310 -1.26208 -0.25501 11 4YY -0.60130 1.15795 -0.61157 -1.03246 -0.19080 12 4ZZ -0.59618 1.15499 -0.55077 -1.00192 -0.15760 13 4XY 0.04328 0.03134 -0.15124 -0.00858 -0.14817 14 4XZ -0.00964 -0.00203 -0.02212 0.02881 -0.01503 15 4YZ 0.00280 0.00713 0.03446 -0.01930 -0.00297 16 2 H 1S 0.07922 -0.12058 0.07728 0.08244 0.02683 17 2S -0.12292 0.22120 -0.09179 -0.12081 -0.00691 18 3 C 1S -0.27963 0.13919 0.17575 0.08569 0.24333 19 2S 1.84344 -0.90976 -0.92896 -0.44110 -1.43541 20 2PX -0.00395 0.10345 -0.15546 -0.14678 -0.11659 21 2PY 0.04557 0.14528 -0.06797 -0.10166 0.06252 22 2PZ 0.00596 0.00226 0.00575 0.00666 0.03071 23 3S 0.62375 -0.40994 -0.88282 -0.77981 -1.70168 24 3PX 0.03368 0.00592 0.25716 0.25136 0.31455 25 3PY -0.02298 -0.16195 0.04600 0.03369 -0.16260 26 3PZ -0.00461 -0.00351 -0.04075 -0.03648 -0.05839 27 4XX -1.12497 0.42553 0.75035 0.44643 1.00282 28 4YY -0.99224 0.60424 0.59777 0.35786 1.16253 29 4ZZ -1.08017 0.55318 0.67229 0.29698 0.90420 30 4XY 0.00402 -0.05636 0.08099 0.12157 0.10933 31 4XZ 0.00990 -0.00127 -0.00351 -0.01644 0.01258 32 4YZ 0.02032 0.02239 -0.02345 -0.01155 0.02996 33 4 C 1S -0.27963 -0.13919 0.17575 0.08568 -0.24333 34 2S 1.84344 0.90976 -0.92896 -0.44107 1.43541 35 2PX -0.00396 -0.10345 -0.15546 -0.14677 0.11659 36 2PY -0.04557 0.14529 0.06797 0.10166 0.06251 37 2PZ -0.00596 0.00226 -0.00575 -0.00666 0.03071 38 3S 0.62375 0.40994 -0.88282 -0.77977 1.70170 39 3PX 0.03368 -0.00592 0.25715 0.25135 -0.31456 40 3PY 0.02298 -0.16195 -0.04601 -0.03370 -0.16259 41 3PZ 0.00461 -0.00351 0.04075 0.03647 -0.05839 42 4XX -1.12497 -0.42554 0.75034 0.44640 -1.00283 43 4YY -0.99224 -0.60424 0.59778 0.35784 -1.16255 44 4ZZ -1.08017 -0.55318 0.67229 0.29696 -0.90421 45 4XY -0.00402 -0.05637 -0.08099 -0.12157 0.10932 46 4XZ -0.00990 -0.00127 0.00351 0.01644 0.01258 47 4YZ 0.02032 -0.02239 -0.02345 -0.01156 -0.02996 48 5 C 1S -0.15423 -0.29764 -0.15022 -0.26763 0.04993 49 2S 1.08275 1.85281 0.85751 1.52954 -0.18196 50 2PX 0.09429 0.00880 -0.16063 -0.03694 0.17079 51 2PY -0.06784 0.04938 0.06607 0.14314 -0.07329 52 2PZ -0.00089 0.01148 -0.00393 0.01663 0.01551 53 3S 0.22230 0.87025 0.68219 1.81964 -0.47890 54 3PX -0.00211 0.00410 0.24112 -0.06701 -0.25749 55 3PY 0.02901 -0.03266 -0.14487 -0.44801 0.17135 56 3PZ -0.01189 -0.00614 -0.02046 -0.08176 -0.02369 57 4XX -0.52890 -1.15413 -0.59309 -1.26208 0.25503 58 4YY -0.60130 -1.15796 -0.61157 -1.03246 0.19083 59 4ZZ -0.59618 -1.15499 -0.55077 -1.00191 0.15762 60 4XY -0.04328 0.03134 0.15123 0.00858 -0.14818 61 4XZ 0.00964 -0.00203 0.02212 -0.02881 -0.01503 62 4YZ 0.00280 -0.00713 0.03446 -0.01930 0.00297 63 6 H 1S 0.07922 0.12058 0.07728 0.08244 -0.02683 64 2S -0.12292 -0.22120 -0.09178 -0.12081 0.00691 65 7 C 1S -0.09182 0.10198 -0.27309 0.21538 -0.24995 66 2S 0.56274 -0.45018 1.48977 -1.14850 1.36346 67 2PX 0.04827 -0.04791 -0.01424 0.08877 -0.02109 68 2PY 0.00805 0.06553 0.01956 -0.02438 -0.06179 69 2PZ -0.00275 0.02216 -0.01154 -0.00910 0.02084 70 3S 0.30115 -0.59238 1.05837 -1.36808 1.65953 71 3PX -0.09426 0.02885 -0.00747 -0.27254 -0.00208 72 3PY -0.08626 -0.16052 -0.09274 0.05035 0.12195 73 3PZ -0.07184 -0.04362 0.03896 -0.06535 -0.01082 74 4XX -0.31970 0.24234 -1.00338 0.93025 -0.91210 75 4YY -0.31003 0.37257 -0.91112 0.77929 -1.07319 76 4ZZ -0.35848 0.38353 -1.05724 0.78601 -0.94062 77 4XY -0.04584 0.07325 -0.03003 -0.10514 0.00160 78 4XZ -0.01899 0.03493 -0.02542 -0.04737 -0.00440 79 4YZ -0.00736 -0.03446 -0.03374 0.07517 0.06835 80 8 H 1S 0.06571 -0.01927 0.09783 0.00334 0.02178 81 2S -0.09994 0.17780 -0.32740 0.21301 -0.29341 82 9 H 1S 0.02288 -0.02419 0.08231 -0.04595 0.02847 83 2S -0.15973 0.08199 -0.26727 0.14748 -0.26726 84 10 C 1S -0.09182 -0.10198 -0.27309 0.21538 0.24994 85 2S 0.56274 0.45019 1.48976 -1.14853 -1.36344 86 2PX 0.04827 0.04792 -0.01424 0.08877 0.02109 87 2PY -0.00805 0.06553 -0.01956 0.02438 -0.06179 88 2PZ 0.00275 0.02216 0.01154 0.00910 0.02084 89 3S 0.30115 0.59239 1.05837 -1.36811 -1.65950 90 3PX -0.09426 -0.02885 -0.00747 -0.27254 0.00209 91 3PY 0.08627 -0.16052 0.09274 -0.05034 0.12195 92 3PZ 0.07184 -0.04362 -0.03896 0.06535 -0.01082 93 4XX -0.31969 -0.24234 -1.00337 0.93028 0.91208 94 4YY -0.31003 -0.37258 -0.91112 0.77931 1.07317 95 4ZZ -0.35848 -0.38354 -1.05724 0.78603 0.94060 96 4XY 0.04584 0.07324 0.03003 0.10513 0.00160 97 4XZ 0.01899 0.03494 0.02542 0.04737 -0.00440 98 4YZ -0.00736 0.03446 -0.03374 0.07517 -0.06835 99 11 H 1S 0.02288 0.02419 0.08231 -0.04595 -0.02847 100 2S -0.15973 -0.08200 -0.26727 0.14749 0.26726 101 12 H 1S 0.06571 0.01927 0.09783 0.00334 -0.02178 102 2S -0.09994 -0.17780 -0.32740 0.21302 0.29340 103 13 H 1S 0.12890 -0.05295 -0.06415 -0.03156 -0.06773 104 2S -0.24046 0.07152 0.06757 0.04230 0.14236 105 14 H 1S 0.12890 0.05295 -0.06415 -0.03156 0.06773 106 2S -0.24046 -0.07153 0.06757 0.04230 -0.14236 106 V Eigenvalues -- 4.60242 1 1 C 1S 0.16089 2 2S -0.92108 3 2PX 0.09238 4 2PY 0.11559 5 2PZ 0.00896 6 3S -1.89204 7 3PX 0.06217 8 3PY -0.49220 9 3PZ -0.07187 10 4XX 0.91519 11 4YY 0.65584 12 4ZZ 0.57211 13 4XY 0.01871 14 4XZ -0.06603 15 4YZ -0.00214 16 2 H 1S -0.03558 17 2S 0.08995 18 3 C 1S -0.20181 19 2S 1.09517 20 2PX 0.15666 21 2PY -0.02337 22 2PZ -0.01228 23 3S 2.08011 24 3PX -0.55751 25 3PY 0.36125 26 3PZ 0.08320 27 4XX -0.86513 28 4YY -1.01231 29 4ZZ -0.71546 30 4XY -0.14876 31 4XZ -0.00524 32 4YZ -0.04613 33 4 C 1S 0.20181 34 2S -1.09517 35 2PX -0.15666 36 2PY -0.02337 37 2PZ -0.01228 38 3S -2.08011 39 3PX 0.55752 40 3PY 0.36123 41 3PZ 0.08320 42 4XX 0.86512 43 4YY 1.01232 44 4ZZ 0.71546 45 4XY -0.14876 46 4XZ -0.00524 47 4YZ 0.04613 48 5 C 1S 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0.01005 43 4YY 0.00173 44 4ZZ -0.02346 45 4XY 0.01195 46 4XZ 0.00384 47 4YZ 0.00534 48 5 C 1S 1.99186 49 2S 0.70786 50 2PX 0.74277 51 2PY 0.73833 52 2PZ 0.56639 53 3S 0.53291 54 3PX 0.18346 55 3PY 0.23508 56 3PZ 0.41582 57 4XX 0.00014 58 4YY 0.01411 59 4ZZ -0.02353 60 4XY 0.00951 61 4XZ 0.00646 62 4YZ 0.00195 63 6 H 1S 0.53225 64 2S 0.34174 65 7 C 1S 1.99208 66 2S 0.68029 67 2PX 0.70624 68 2PY 0.69363 69 2PZ 0.71189 70 3S 0.59795 71 3PX 0.30105 72 3PY 0.25606 73 3PZ 0.33246 74 4XX 0.00163 75 4YY -0.00285 76 4ZZ 0.00724 77 4XY 0.01051 78 4XZ 0.00561 79 4YZ 0.00492 80 8 H 1S 0.52574 81 2S 0.32476 82 9 H 1S 0.53050 83 2S 0.32998 84 10 C 1S 1.99208 85 2S 0.68029 86 2PX 0.70624 87 2PY 0.69363 88 2PZ 0.71189 89 3S 0.59795 90 3PX 0.30105 91 3PY 0.25606 92 3PZ 0.33246 93 4XX 0.00163 94 4YY -0.00285 95 4ZZ 0.00724 96 4XY 0.01051 97 4XZ 0.00561 98 4YZ 0.00492 99 11 H 1S 0.53050 100 2S 0.32998 101 12 H 1S 0.52574 102 2S 0.32476 103 13 H 1S 0.53343 104 2S 0.34384 105 14 H 1S 0.53343 106 2S 0.34384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934232 0.361438 0.665112 -0.032211 -0.039850 0.000278 2 H 0.361438 0.600691 -0.035830 0.005068 0.000278 0.000013 3 C 0.665112 -0.035830 4.826546 0.435981 -0.032211 0.005068 4 C -0.032211 0.005068 0.435981 4.826546 0.665112 -0.035830 5 C -0.039850 0.000278 -0.032211 0.665112 4.934232 0.361438 6 H 0.000278 0.000013 0.005068 -0.035830 0.361438 0.600691 7 C 0.371965 -0.051529 -0.035436 -0.027372 -0.028051 0.003777 8 H -0.041263 0.002543 -0.007369 0.003809 0.001472 0.000035 9 H -0.029602 -0.004162 0.003142 0.000777 0.003799 -0.000140 10 C -0.028051 0.003777 -0.027372 -0.035436 0.371966 -0.051529 11 H 0.003799 -0.000140 0.000777 0.003142 -0.029602 -0.004162 12 H 0.001472 0.000035 0.003809 -0.007370 -0.041263 0.002543 13 H -0.050021 -0.008025 0.361585 -0.047882 0.005827 -0.000167 14 H 0.005827 -0.000167 -0.047882 0.361585 -0.050021 -0.008025 7 8 9 10 11 12 1 C 0.371965 -0.041263 -0.029602 -0.028051 0.003799 0.001472 2 H -0.051529 0.002543 -0.004162 0.003777 -0.000140 0.000035 3 C -0.035436 -0.007369 0.003142 -0.027372 0.000777 0.003809 4 C -0.027372 0.003809 0.000777 -0.035436 0.003142 -0.007370 5 C -0.028051 0.001472 0.003799 0.371966 -0.029602 -0.041263 6 H 0.003777 0.000035 -0.000140 -0.051529 -0.004162 0.002543 7 C 5.031065 0.359874 0.364904 0.372944 -0.032908 -0.036899 8 H 0.359874 0.606490 -0.037742 -0.036899 -0.006978 0.006698 9 H 0.364904 -0.037742 0.599607 -0.032908 -0.000081 -0.006978 10 C 0.372944 -0.036899 -0.032908 5.031065 0.364904 0.359874 11 H -0.032908 -0.006978 -0.000081 0.364904 0.599606 -0.037742 12 H -0.036899 0.006698 -0.006978 0.359874 -0.037742 0.606490 13 H 0.006482 -0.000178 -0.000148 -0.000093 0.000009 0.000007 14 H -0.000093 0.000007 0.000009 0.006482 -0.000148 -0.000178 13 14 1 C -0.050021 0.005827 2 H -0.008025 -0.000167 3 C 0.361585 -0.047882 4 C -0.047882 0.361585 5 C 0.005827 -0.050021 6 H -0.000167 -0.008025 7 C 0.006482 -0.000093 8 H -0.000178 0.000007 9 H -0.000148 0.000009 10 C -0.000093 0.006482 11 H 0.000009 -0.000148 12 H 0.000007 -0.000178 13 H 0.614979 -0.005102 14 H -0.005102 0.614978 Mulliken charges: 1 1 C -0.123125 2 H 0.126011 3 C -0.115919 4 C -0.115919 5 C -0.123125 6 H 0.126011 7 C -0.298724 8 H 0.149503 9 H 0.139524 10 C -0.298724 11 H 0.139524 12 H 0.149503 13 H 0.122730 14 H 0.122730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002886 3 C 0.006810 4 C 0.006810 5 C 0.002886 7 C -0.009696 10 C -0.009697 APT charges: 1 1 C -0.029413 2 H -0.002467 3 C 0.000927 4 C 0.000927 5 C -0.029414 6 H -0.002467 7 C 0.103924 8 H -0.043327 9 H -0.031001 10 C 0.103924 11 H -0.031001 12 H -0.043327 13 H 0.001357 14 H 0.001357 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031880 3 C 0.002284 4 C 0.002284 5 C -0.031880 7 C 0.029596 10 C 0.029596 Electronic spatial extent (au): = 508.2418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5578 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2161 XXY= -0.0001 XXZ= 0.0000 XZZ= -2.6590 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8884 YYYY= -295.4446 ZZZZ= -60.8320 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0001 YYYZ= 4.1373 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0995 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609934854D+02 E-N=-9.769114280225D+02 KE= 2.310703017197D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480502 9 O -0.734333 1.570672 10 O -0.612571 1.422423 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204781 14 O -0.437429 1.017483 15 O -0.414272 1.375257 16 O -0.409563 1.201252 17 O -0.385825 1.195927 18 O -0.364717 1.090231 19 O -0.328124 1.372549 20 O -0.313204 1.333363 21 O -0.299444 1.035173 22 O -0.205541 1.185834 23 V -0.017105 1.275050 24 V 0.087415 1.264770 25 V 0.097600 0.948792 26 V 0.139795 0.930361 27 V 0.141214 1.058672 28 V 0.153443 0.988459 29 V 0.168560 1.270640 30 V 0.173891 1.208528 31 V 0.194521 1.184216 32 V 0.212148 1.077906 33 V 0.234541 1.426755 34 V 0.256379 1.641252 35 V 0.269877 1.467275 36 V 0.342130 1.413705 37 V 0.408895 1.816887 38 V 0.482372 1.628601 39 V 0.487835 1.517305 40 V 0.530977 1.953126 41 V 0.552171 1.763347 42 V 0.582335 1.938944 43 V 0.586189 2.105783 44 V 0.601589 2.225646 45 V 0.608771 2.045149 46 V 0.637386 2.140979 47 V 0.643076 2.561533 48 V 0.648331 1.998518 49 V 0.661960 2.269027 50 V 0.724547 2.229228 51 V 0.734608 2.176104 52 V 0.765701 2.541462 53 V 0.833980 2.578702 54 V 0.850221 2.671708 55 V 0.851674 2.756099 56 V 0.865269 2.638504 57 V 0.876678 2.647932 58 V 0.909485 2.725652 59 V 0.912473 2.524907 60 V 0.943353 2.608227 61 V 0.952761 2.654467 62 V 0.964984 2.506155 63 V 1.063316 2.192684 64 V 1.066503 2.232260 65 V 1.086376 2.133938 66 V 1.166672 2.259554 67 V 1.250756 2.325898 68 V 1.345359 2.443745 69 V 1.385948 2.442061 70 V 1.410980 2.481272 71 V 1.508579 2.637381 72 V 1.517438 2.712555 73 V 1.578979 2.734062 74 V 1.598500 2.740598 75 V 1.703697 2.741706 76 V 1.727592 3.076562 77 V 1.852888 3.098461 78 V 1.861000 3.120664 79 V 1.902088 3.181704 80 V 1.933571 3.448195 81 V 1.943597 3.337606 82 V 2.007151 3.402457 83 V 2.036411 3.319206 84 V 2.054975 3.426345 85 V 2.181407 3.483695 86 V 2.187770 3.600062 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383354 3.765000 91 V 2.389470 3.743270 92 V 2.520275 3.898883 93 V 2.530306 4.099589 94 V 2.559966 3.895595 95 V 2.609144 4.085040 96 V 2.679317 4.302162 97 V 2.691861 4.552064 98 V 2.744468 4.443223 99 V 2.945960 4.824675 100 V 3.174899 4.902440 101 V 4.099212 10.157296 102 V 4.160965 10.201534 103 V 4.172067 10.226329 104 V 4.373299 10.217895 105 V 4.386616 10.231128 106 V 4.602416 10.324145 Total kinetic energy from orbitals= 2.310703017197D+02 Exact polarizability: 69.200 0.000 69.202 0.000 1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 2.449 51.102 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 --- -12.5874 -7.8211 -4.9387 -0.0003 0.0004 0.0004 Low frequencies --- 189.1922 300.9970 480.9309 Diagonal vibrational polarizability: 0.9949298 1.1421457 3.9889931 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 -- 189.1922 300.9965 480.9309 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.05 0.00 0.00 0.18 0.09 -0.05 0.05 2 1 0.06 -0.03 0.17 0.05 -0.03 0.45 -0.04 -0.08 0.34 3 6 0.02 -0.01 0.09 -0.02 0.03 -0.13 0.11 -0.11 -0.04 4 6 0.02 0.01 -0.09 0.02 0.03 -0.13 -0.11 -0.11 -0.04 5 6 0.02 0.01 -0.05 0.00 0.00 0.18 -0.09 -0.05 0.05 6 1 0.06 0.03 -0.17 -0.05 -0.03 0.45 0.04 -0.08 0.34 7 6 -0.04 -0.05 -0.14 -0.05 -0.01 -0.04 0.13 0.13 -0.07 8 1 -0.29 -0.28 -0.18 -0.34 -0.08 -0.09 0.31 0.33 -0.03 9 1 0.07 0.00 -0.41 0.07 0.00 -0.29 0.09 0.00 0.19 10 6 -0.04 0.05 0.14 0.05 -0.01 -0.04 -0.13 0.13 -0.07 11 1 0.07 0.00 0.41 -0.07 0.00 -0.29 -0.09 0.00 0.19 12 1 -0.29 0.28 0.18 0.34 -0.08 -0.09 -0.31 0.33 -0.03 13 1 0.04 -0.04 0.24 -0.04 -0.01 -0.13 0.17 -0.06 0.15 14 1 0.04 0.04 -0.24 0.04 -0.01 -0.13 -0.17 -0.06 0.15 4 5 6 A A A Frequencies -- 519.3767 572.5833 674.7490 Red. masses -- 2.1597 5.4060 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8368 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.15 0.00 0.34 -0.01 0.04 -0.01 0.06 2 1 0.01 0.02 -0.02 -0.07 0.36 -0.19 -0.10 0.05 -0.45 3 6 0.00 0.02 -0.17 0.21 0.03 0.03 0.05 -0.04 0.02 4 6 0.00 -0.02 0.17 0.21 -0.03 -0.03 -0.05 -0.04 0.02 5 6 0.03 0.00 -0.15 0.00 -0.34 0.01 -0.04 -0.01 0.06 6 1 0.01 -0.02 0.02 -0.07 -0.36 0.19 0.10 0.05 -0.45 7 6 -0.01 -0.02 0.01 -0.19 0.06 0.03 0.02 0.04 0.01 8 1 -0.31 -0.07 -0.04 -0.18 0.07 0.03 -0.19 0.02 -0.03 9 1 0.13 -0.05 -0.23 -0.03 -0.19 0.03 0.13 0.01 -0.16 10 6 -0.01 0.02 -0.01 -0.19 -0.06 -0.03 -0.02 0.04 0.01 11 1 0.13 0.05 0.23 -0.03 0.19 -0.03 -0.13 0.01 -0.16 12 1 -0.31 0.07 0.04 -0.18 -0.07 -0.03 0.19 0.02 -0.03 13 1 -0.04 0.08 -0.52 0.06 -0.22 -0.05 0.03 0.07 -0.43 14 1 -0.04 -0.08 0.52 0.06 0.22 0.05 -0.03 0.07 -0.43 7 8 9 A A A Frequencies -- 765.2529 781.6813 858.7750 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0426 0.7946 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.08 -0.01 0.05 -0.03 -0.10 0.13 0.03 2 1 0.07 -0.02 -0.16 0.07 -0.02 0.62 -0.31 0.15 -0.06 3 6 -0.09 0.06 0.02 -0.01 0.04 -0.13 -0.08 0.02 0.04 4 6 0.09 0.06 0.02 -0.01 -0.04 0.13 -0.08 -0.02 -0.04 5 6 0.02 -0.05 0.08 -0.01 -0.05 0.03 -0.10 -0.13 -0.03 6 1 -0.07 -0.02 -0.16 0.07 0.02 -0.62 -0.31 -0.15 0.06 7 6 -0.01 -0.03 -0.09 0.00 0.01 -0.03 0.20 0.16 -0.06 8 1 0.22 0.42 -0.03 0.10 0.00 -0.01 -0.05 0.04 -0.10 9 1 -0.13 -0.16 0.31 -0.03 0.01 0.04 0.25 0.29 -0.30 10 6 0.01 -0.03 -0.09 0.00 -0.01 0.03 0.20 -0.16 0.06 11 1 0.13 -0.16 0.31 -0.03 -0.01 -0.04 0.25 -0.29 0.30 12 1 -0.22 0.42 -0.03 0.10 0.00 0.01 -0.05 -0.04 0.10 13 1 -0.13 0.06 -0.23 0.02 -0.03 0.26 -0.14 -0.04 -0.05 14 1 0.13 0.06 -0.23 0.02 0.03 -0.26 -0.14 0.04 0.05 10 11 12 A A A Frequencies -- 938.2294 971.2259 972.5728 Red. masses -- 2.2687 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 0.03 0.05 0.09 0.00 -0.01 -0.03 -0.07 2 1 -0.23 0.15 0.05 0.42 0.11 -0.11 0.06 -0.09 0.43 3 6 -0.05 -0.04 0.02 -0.12 0.20 0.06 -0.02 0.01 0.08 4 6 0.05 -0.04 0.02 -0.12 -0.20 -0.06 0.02 0.01 0.08 5 6 0.08 0.14 0.03 0.05 -0.09 0.00 0.01 -0.03 -0.07 6 1 0.23 0.15 0.05 0.42 -0.11 0.11 -0.06 -0.09 0.43 7 6 0.15 -0.05 -0.03 0.03 -0.09 0.04 0.03 0.02 0.00 8 1 0.13 -0.16 -0.03 0.05 -0.12 0.04 0.02 -0.08 -0.01 9 1 0.33 -0.34 -0.04 0.11 -0.19 0.02 0.01 0.08 -0.05 10 6 -0.15 -0.05 -0.03 0.03 0.09 -0.04 -0.03 0.02 0.00 11 1 -0.33 -0.34 -0.04 0.11 0.19 -0.02 -0.01 0.08 -0.05 12 1 -0.13 -0.16 -0.03 0.05 0.12 -0.04 -0.02 -0.08 -0.01 13 1 -0.18 -0.24 -0.08 -0.04 0.38 0.05 -0.07 0.12 -0.51 14 1 0.18 -0.24 -0.08 -0.04 -0.38 -0.05 0.07 0.12 -0.51 13 14 15 A A A Frequencies -- 989.2769 1012.6123 1053.4398 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1017 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.05 -0.01 0.17 -0.01 -0.01 -0.01 -0.10 2 1 -0.04 0.04 -0.39 0.00 0.14 0.21 -0.02 -0.04 0.14 3 6 -0.01 0.02 -0.08 0.17 -0.09 0.02 0.01 -0.02 0.00 4 6 -0.01 -0.02 0.08 -0.17 -0.09 0.02 0.01 0.02 0.00 5 6 0.01 0.01 -0.05 0.01 0.17 -0.01 -0.01 0.01 0.10 6 1 -0.04 -0.04 0.39 0.00 0.14 0.21 -0.02 0.04 -0.14 7 6 0.00 0.02 0.01 -0.17 -0.09 -0.03 0.02 -0.01 0.18 8 1 -0.06 0.04 0.00 0.09 0.21 0.02 -0.48 -0.12 0.09 9 1 0.01 0.03 -0.02 -0.26 -0.19 0.26 0.28 -0.02 -0.29 10 6 0.00 -0.02 -0.01 0.17 -0.09 -0.03 0.02 0.01 -0.18 11 1 0.01 -0.03 0.02 0.26 -0.19 0.26 0.28 0.02 0.29 12 1 -0.06 -0.04 0.00 -0.09 0.21 0.02 -0.48 0.12 -0.09 13 1 0.07 -0.05 0.56 0.14 -0.04 -0.30 0.04 -0.01 0.14 14 1 0.07 0.05 -0.56 -0.14 -0.04 -0.30 0.04 0.01 -0.14 16 17 18 A A A Frequencies -- 1078.0504 1182.5796 1201.1931 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0302 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 2 1 0.16 -0.05 0.04 -0.42 -0.02 0.04 0.13 -0.01 0.07 3 6 0.01 0.06 0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 4 6 0.01 -0.06 -0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 5 6 0.05 0.05 0.03 0.00 0.01 0.00 0.00 0.00 -0.06 6 1 0.16 0.05 -0.04 -0.42 0.02 -0.04 -0.13 -0.01 0.07 7 6 -0.06 0.13 -0.01 -0.01 0.02 -0.02 0.01 -0.01 0.05 8 1 -0.21 0.26 -0.04 0.05 -0.01 -0.01 -0.37 0.47 0.00 9 1 -0.18 0.38 -0.09 0.16 -0.30 0.04 0.20 -0.23 -0.05 10 6 -0.06 -0.13 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.05 11 1 -0.18 -0.38 0.09 0.16 0.30 -0.04 -0.20 -0.23 -0.05 12 1 -0.21 -0.26 0.04 0.05 0.01 0.01 0.37 0.47 0.00 13 1 0.16 0.34 -0.04 0.22 0.39 0.03 -0.04 -0.07 0.05 14 1 0.16 -0.34 0.04 0.22 -0.39 -0.03 0.04 -0.07 0.05 19 20 21 A A A Frequencies -- 1213.4658 1280.9256 1369.8366 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0329 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.01 0.03 -0.02 -0.03 0.05 0.01 -0.01 2 1 -0.53 -0.04 0.08 0.20 -0.02 0.00 -0.33 0.00 0.04 3 6 0.02 0.03 -0.01 -0.04 -0.01 0.00 0.02 0.04 0.01 4 6 -0.02 0.03 -0.01 -0.04 0.01 0.00 -0.02 0.04 0.01 5 6 0.04 -0.03 -0.01 0.03 0.02 0.03 -0.05 0.01 -0.01 6 1 0.53 -0.04 0.08 0.20 0.02 0.00 0.33 0.00 0.04 7 6 0.00 -0.02 0.00 -0.01 0.06 -0.05 0.05 -0.07 0.00 8 1 -0.05 0.07 0.00 -0.10 0.37 -0.06 -0.12 0.19 -0.02 9 1 0.05 -0.12 0.02 0.27 -0.42 0.00 -0.23 0.39 -0.03 10 6 0.00 -0.02 0.00 -0.01 -0.06 0.05 -0.05 -0.07 0.00 11 1 -0.05 -0.12 0.02 0.27 0.42 0.00 0.23 0.39 -0.03 12 1 0.05 0.07 0.00 -0.10 -0.37 0.06 0.12 0.19 -0.02 13 1 0.21 0.37 0.05 -0.13 -0.19 0.00 -0.16 -0.30 -0.03 14 1 -0.21 0.37 0.05 -0.13 0.19 0.00 0.16 -0.30 -0.03 22 23 24 A A A Frequencies -- 1379.4025 1418.5330 1456.0629 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 -0.09 0.04 0.02 0.10 -0.04 -0.02 2 1 0.13 -0.02 -0.02 0.30 0.06 -0.03 -0.49 -0.05 0.06 3 6 -0.02 -0.01 0.00 -0.01 -0.06 -0.01 -0.01 0.14 0.02 4 6 -0.02 0.01 0.00 0.01 -0.06 -0.01 -0.01 -0.14 -0.02 5 6 0.03 0.03 -0.01 0.09 0.04 0.02 0.10 0.04 0.02 6 1 0.13 0.02 0.02 -0.30 0.06 -0.03 -0.49 0.05 -0.06 7 6 -0.05 0.14 0.03 0.10 -0.06 0.00 -0.01 0.00 0.00 8 1 0.26 -0.59 0.05 -0.12 0.13 -0.03 -0.10 -0.01 0.00 9 1 0.12 -0.10 0.00 -0.16 0.36 -0.03 -0.08 0.04 0.06 10 6 -0.05 -0.14 -0.03 -0.10 -0.06 0.00 -0.01 0.00 0.00 11 1 0.12 0.10 0.00 0.16 0.36 -0.03 -0.08 -0.04 -0.06 12 1 0.26 0.59 -0.05 0.12 0.13 -0.03 -0.10 0.01 0.00 13 1 -0.06 -0.08 -0.02 0.22 0.38 0.03 -0.28 -0.35 -0.03 14 1 -0.06 0.08 0.02 -0.22 0.38 0.03 -0.28 0.35 0.03 25 26 27 A A A Frequencies -- 1499.0530 1510.5902 1659.4688 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7454 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 0.16 -0.03 2 1 0.01 0.00 0.00 -0.06 -0.01 0.01 -0.24 0.19 0.07 3 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 -0.01 4 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 -0.16 0.03 6 1 -0.01 0.00 0.00 -0.06 0.01 -0.01 -0.24 -0.19 -0.07 7 6 0.04 0.03 -0.03 -0.05 -0.03 0.03 -0.03 -0.03 0.02 8 1 -0.42 -0.24 -0.09 0.43 0.21 0.09 -0.10 0.03 -0.01 9 1 -0.16 -0.10 0.47 0.15 0.10 -0.47 -0.21 0.19 0.08 10 6 -0.04 0.03 -0.03 -0.05 0.03 -0.03 -0.03 0.03 -0.02 11 1 0.16 -0.10 0.47 0.15 -0.10 0.47 -0.21 -0.19 -0.08 12 1 0.42 -0.24 -0.09 0.43 -0.21 -0.09 -0.10 -0.03 0.01 13 1 -0.01 -0.03 0.00 -0.02 -0.02 -0.01 -0.04 0.17 0.04 14 1 0.01 -0.03 0.00 -0.02 0.02 0.01 -0.04 -0.17 -0.04 28 29 30 A A A Frequencies -- 1724.2941 2979.8639 2991.0213 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6234 5.6396 IR Inten -- 0.5248 14.8649 63.0670 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.25 0.15 0.07 0.00 0.01 0.00 0.00 0.01 0.00 3 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.25 0.15 0.07 0.00 -0.01 0.00 0.00 0.01 0.00 7 6 -0.04 -0.01 0.00 0.01 0.00 -0.05 0.02 0.01 -0.05 8 1 -0.07 -0.01 -0.01 -0.10 -0.02 0.69 -0.09 -0.01 0.68 9 1 -0.12 0.03 0.11 -0.04 -0.03 -0.04 -0.13 -0.08 -0.09 10 6 0.04 -0.01 0.00 0.01 0.00 0.05 -0.02 0.01 -0.05 11 1 0.12 0.03 0.11 -0.04 0.03 0.04 0.13 -0.08 -0.09 12 1 0.07 -0.01 -0.01 -0.10 0.02 -0.69 0.09 -0.01 0.68 13 1 0.01 0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3075.6354 3075.9600 3166.1221 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3605 41.9969 0.2023 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 0.00 -0.04 0.00 2 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.42 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.42 0.05 7 6 0.04 0.03 0.04 -0.04 -0.03 -0.03 0.00 0.00 0.00 8 1 0.03 0.01 -0.16 -0.02 -0.01 0.05 0.00 0.00 0.00 9 1 -0.53 -0.33 -0.29 0.54 0.35 0.29 0.02 0.01 0.01 10 6 -0.04 0.03 0.04 -0.04 0.03 0.03 0.00 0.00 0.00 11 1 0.52 -0.33 -0.29 0.54 -0.35 -0.29 -0.02 0.01 0.01 12 1 -0.03 0.01 -0.16 -0.02 0.01 -0.05 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 34 35 36 A A A Frequencies -- 3173.2063 3187.6908 3197.0593 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3285 58.2534 23.5386 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 -0.04 0.00 2 1 0.00 0.57 0.06 0.00 0.56 0.06 0.00 0.40 0.05 3 6 -0.03 0.02 0.01 0.04 -0.01 -0.01 0.05 -0.02 -0.01 4 6 -0.03 -0.02 -0.01 -0.04 -0.01 -0.01 0.05 0.02 0.01 5 6 0.00 0.05 0.01 0.00 -0.05 -0.01 0.00 0.04 0.00 6 1 0.00 -0.57 -0.06 0.00 0.56 0.06 0.00 -0.40 -0.05 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.03 0.02 0.01 0.02 0.01 0.01 0.02 0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.02 -0.01 -0.02 0.01 0.01 0.02 -0.01 -0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.35 -0.19 -0.06 -0.38 0.19 0.07 -0.50 0.27 0.09 14 1 0.35 0.19 0.06 0.38 0.19 0.07 -0.50 -0.27 -0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 -- 357.03699 358.00129 674.92126 X 1.00000 -0.00008 0.00000 Y 0.00008 1.00000 0.00110 Z 0.00000 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04116 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.21 433.07 691.95 747.27 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.90 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.35 4303.41 4425.15 4425.61 4555.34 4565.53 4586.37 4599.85 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= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328038D-43 -43.484076 -100.125785 Total V=0 0.994773D+13 12.997724 29.928365 Vib (Bot) 0.110803D-55 -55.955447 -128.842179 Vib (Bot) 1 0.105818D+01 0.024559 0.056549 Vib (Bot) 2 0.631469D+00 -0.199648 -0.459706 Vib (Bot) 3 0.347478D+00 -0.459072 -1.057053 Vib (Bot) 4 0.310961D+00 -0.507293 -1.168086 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316376 Vib (V=0) 0.336010D+01 0.526352 1.211971 Vib (V=0) 1 0.167036D+01 0.222810 0.513039 Vib (V=0) 2 0.130545D+01 0.115761 0.266549 Vib (V=0) 3 0.110889D+01 0.044887 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085085 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563057 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017127 0.000000176 0.000000886 2 1 -0.000001318 -0.000000301 0.000003106 3 6 0.000008069 0.000016772 -0.000000936 4 6 0.000007991 -0.000016750 0.000000974 5 6 -0.000017092 -0.000000084 -0.000000839 6 1 -0.000001315 0.000000261 -0.000003188 7 6 0.000018724 -0.000010500 0.000007326 8 1 -0.000001388 0.000001992 -0.000004376 9 1 -0.000005663 -0.000000624 0.000000998 10 6 0.000018718 0.000010546 -0.000007378 11 1 -0.000005651 0.000000637 -0.000000965 12 1 -0.000001328 -0.000002115 0.000004372 13 1 -0.000001320 -0.000002033 0.000001818 14 1 -0.000001300 0.000002024 -0.000001799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018724 RMS 0.000007667 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012675 RMS 0.000003292 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 --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019230 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R2 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R3 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R4 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R7 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R8 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R9 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R10 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R11 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R12 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R13 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R14 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 A1 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A2 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A3 2.10146 0.00000 0.00000 0.00005 0.00005 2.10151 A4 2.10687 0.00000 0.00000 0.00001 0.00001 2.10689 A5 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A6 2.06907 0.00000 0.00000 -0.00003 -0.00003 2.06903 A7 2.10687 0.00000 0.00000 0.00001 0.00001 2.10689 A8 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A9 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A10 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A11 2.10146 0.00000 0.00000 0.00005 0.00005 2.10151 A12 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A13 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A14 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A15 1.95310 0.00000 0.00000 0.00006 0.00006 1.95317 A16 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A17 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A18 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A19 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A20 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A21 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A22 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91889 A23 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A24 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 D1 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D2 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D3 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D4 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D5 1.48742 0.00000 0.00000 -0.00031 -0.00031 1.48711 D6 -0.53607 0.00000 0.00000 -0.00025 -0.00025 -0.53632 D7 -2.68531 0.00000 0.00000 -0.00024 -0.00024 -2.68555 D8 -1.58535 0.00000 0.00000 -0.00031 -0.00031 -1.58566 D9 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D10 0.52510 0.00000 0.00000 -0.00023 -0.00023 0.52487 D11 -0.24079 0.00000 0.00000 0.00014 0.00014 -0.24065 D12 2.92090 0.00000 0.00000 0.00014 0.00014 2.92104 D13 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D14 -0.20058 0.00000 0.00000 0.00014 0.00014 -0.20045 D15 -3.10505 0.00000 0.00000 0.00000 0.00000 -3.10504 D16 -0.03376 0.00000 0.00000 0.00000 0.00000 -0.03376 D17 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D18 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D19 0.52510 0.00000 0.00000 -0.00024 -0.00024 0.52487 D20 2.67435 0.00000 0.00000 -0.00025 -0.00025 2.67410 D21 -1.58534 0.00000 0.00000 -0.00031 -0.00031 -1.58566 D22 -2.68531 0.00000 0.00000 -0.00024 -0.00024 -2.68555 D23 -0.53606 0.00000 0.00000 -0.00025 -0.00025 -0.53632 D24 1.48743 0.00000 0.00000 -0.00032 -0.00032 1.48711 D25 -0.73684 0.00000 0.00000 0.00035 0.00035 -0.73648 D26 -2.89513 0.00000 0.00000 0.00040 0.00040 -2.89474 D27 1.36245 0.00000 0.00000 0.00038 0.00038 1.36283 D28 1.36245 0.00000 0.00000 0.00038 0.00038 1.36283 D29 -0.79584 0.00000 0.00000 0.00042 0.00042 -0.79542 D30 -2.82144 0.00000 0.00000 0.00041 0.00041 -2.82103 D31 -2.89513 0.00000 0.00000 0.00039 0.00039 -2.89474 D32 1.22976 0.00000 0.00000 0.00044 0.00044 1.23019 D33 -0.79584 0.00000 0.00000 0.00042 0.00042 -0.79542 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000637 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-4.908501D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5123 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4672 -DE/DX = 0.0 ! ! R5 R(3,13) 1.0878 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3433 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0878 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0879 -DE/DX = 0.0 ! ! R9 R(5,10) 1.5123 -DE/DX = 0.0 ! ! R10 R(7,8) 1.1036 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0964 -DE/DX = 0.0 ! ! R12 R(7,10) 1.5397 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R14 R(10,12) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.8079 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6676 -DE/DX = 0.0 ! ! A3 A(3,1,7) 120.4049 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.715 -DE/DX = 0.0 ! ! A5 A(1,3,13) 120.7261 -DE/DX = 0.0 ! ! A6 A(4,3,13) 118.5487 -DE/DX = 0.0 ! ! A7 A(3,4,5) 120.715 -DE/DX = 0.0 ! ! A8 A(3,4,14) 118.5487 -DE/DX = 0.0 ! ! A9 A(5,4,14) 120.7261 -DE/DX = 0.0 ! ! A10 A(4,5,6) 120.8079 -DE/DX = 0.0 ! ! A11 A(4,5,10) 120.4048 -DE/DX = 0.0 ! ! A12 A(6,5,10) 118.6677 -DE/DX = 0.0 ! ! A13 A(1,7,8) 108.4324 -DE/DX = 0.0 ! ! A14 A(1,7,9) 110.8646 -DE/DX = 0.0 ! ! A15 A(1,7,10) 111.9047 -DE/DX = 0.0 ! ! A16 A(8,7,9) 105.9697 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.5317 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.9451 -DE/DX = 0.0 ! ! A19 A(5,10,7) 111.9047 -DE/DX = 0.0 ! ! A20 A(5,10,11) 110.8646 -DE/DX = 0.0 ! ! A21 A(5,10,12) 108.4323 -DE/DX = 0.0 ! ! A22 A(7,10,11) 109.9452 -DE/DX = 0.0 ! ! A23 A(7,10,12) 109.5316 -DE/DX = 0.0 ! ! A24 A(11,10,12) 105.9697 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -177.9058 -DE/DX = 0.0 ! ! D2 D(2,1,3,13) 0.9171 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -1.9341 -DE/DX = 0.0 ! ! D4 D(7,1,3,13) 176.8888 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 85.2229 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) -30.7146 -DE/DX = 0.0 ! ! D7 D(2,1,7,10) -153.8571 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) -90.834 -DE/DX = 0.0 ! ! D9 D(3,1,7,9) 153.2285 -DE/DX = 0.0 ! ! D10 D(3,1,7,10) 30.086 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) -13.7964 -DE/DX = 0.0 ! ! D12 D(1,3,4,14) 167.3554 -DE/DX = 0.0 ! ! D13 D(13,3,4,5) 167.3556 -DE/DX = 0.0 ! ! D14 D(13,3,4,14) -11.4926 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -177.906 -DE/DX = 0.0 ! ! D16 D(3,4,5,10) -1.9343 -DE/DX = 0.0 ! ! D17 D(14,4,5,6) 0.9169 -DE/DX = 0.0 ! ! D18 D(14,4,5,10) 176.8887 -DE/DX = 0.0 ! ! D19 D(4,5,10,7) 30.0862 -DE/DX = 0.0 ! ! D20 D(4,5,10,11) 153.2289 -DE/DX = 0.0 ! ! D21 D(4,5,10,12) -90.8336 -DE/DX = 0.0 ! ! D22 D(6,5,10,7) -153.8568 -DE/DX = 0.0 ! ! D23 D(6,5,10,11) -30.7142 -DE/DX = 0.0 ! ! D24 D(6,5,10,12) 85.2234 -DE/DX = 0.0 ! ! D25 D(1,7,10,5) -42.2176 -DE/DX = 0.0 ! ! D26 D(1,7,10,11) -165.879 -DE/DX = 0.0 ! ! D27 D(1,7,10,12) 78.0628 -DE/DX = 0.0 ! ! D28 D(8,7,10,5) 78.0629 -DE/DX = 0.0 ! ! D29 D(8,7,10,11) -45.5984 -DE/DX = 0.0 ! ! D30 D(8,7,10,12) -161.6567 -DE/DX = 0.0 ! ! D31 D(9,7,10,5) -165.8788 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) 70.4598 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 01 09:50:54 2017.