Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10348. 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 30-Jan-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\cyclohexadiene_B3LYP_02_opt_ 3001.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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; -------------------------------- cyclohexadiene_B3LYP_02_opt_3001 -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.67031 1.48472 0. C -1.67032 0.02887 -0.16131 C -0.52008 -0.6622 -0.12947 C 0.80286 0.00897 0.10422 C 0.80288 1.50455 -0.26553 C -0.52004 2.17577 -0.03185 H -2.63471 1.96501 0.14597 H -2.63474 -0.45139 -0.30727 H -0.48663 -1.74295 -0.2398 H 1.06239 -0.10875 1.17922 H 1.60228 2.02302 0.29882 H -0.48657 3.25652 0.07847 H 1.06242 1.62228 -1.34053 H 1.60225 -0.50951 -0.46012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4648 estimate D2E/DX2 ! ! R2 R(1,6) 1.3423 estimate D2E/DX2 ! ! R3 R(1,7) 1.0872 estimate D2E/DX2 ! ! R4 R(2,3) 1.3423 estimate D2E/DX2 ! ! R5 R(2,8) 1.0872 estimate D2E/DX2 ! ! R6 R(3,4) 1.5017 estimate D2E/DX2 ! ! R7 R(3,9) 1.0869 estimate D2E/DX2 ! ! R8 R(4,5) 1.5406 estimate D2E/DX2 ! ! R9 R(4,10) 1.1121 estimate D2E/DX2 ! ! R10 R(4,14) 1.1074 estimate D2E/DX2 ! ! R11 R(5,6) 1.5017 estimate D2E/DX2 ! ! R12 R(5,11) 1.1074 estimate D2E/DX2 ! ! R13 R(5,13) 1.1121 estimate D2E/DX2 ! ! R14 R(6,12) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6042 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.9907 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.405 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6042 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.9907 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.405 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.9037 estimate D2E/DX2 ! ! A8 A(2,3,9) 122.4059 estimate D2E/DX2 ! ! A9 A(4,3,9) 115.6646 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.3617 estimate D2E/DX2 ! ! A11 A(3,4,10) 107.9798 estimate D2E/DX2 ! ! A12 A(3,4,14) 110.3259 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.5571 estimate D2E/DX2 ! ! A14 A(5,4,14) 109.4024 estimate D2E/DX2 ! ! A15 A(10,4,14) 105.9364 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.3616 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.4024 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.5574 estimate D2E/DX2 ! ! A19 A(6,5,11) 110.3257 estimate D2E/DX2 ! ! A20 A(6,5,13) 107.9798 estimate D2E/DX2 ! ! A21 A(11,5,13) 105.9364 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.9038 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.406 estimate D2E/DX2 ! ! A24 A(5,6,12) 115.6645 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 10.704 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -169.1878 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -169.188 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 10.9202 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.5393 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.6121 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -178.5747 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.5019 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.5404 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.6128 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -178.5738 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.5014 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -23.4343 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 98.1357 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -146.5205 estimate D2E/DX2 ! ! D16 D(9,3,4,5) 158.3712 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -80.0588 estimate D2E/DX2 ! ! D18 D(9,3,4,14) 35.2851 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 32.6871 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 156.2801 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -87.9954 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -87.9953 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 35.5978 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 151.3222 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 156.2804 estimate D2E/DX2 ! ! D26 D(14,4,5,11) -80.1266 estimate D2E/DX2 ! ! D27 D(14,4,5,13) 35.5979 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -23.4332 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 158.3719 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -146.5192 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 35.2859 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 98.137 estimate D2E/DX2 ! ! D33 D(13,5,6,12) -80.0578 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 -1.670306 1.484716 0.000000 2 6 0 -1.670324 0.028874 -0.161311 3 6 0 -0.520075 -0.662204 -0.129470 4 6 0 0.802856 0.008974 0.104219 5 6 0 0.802878 1.504554 -0.265530 6 6 0 -0.520040 2.175767 -0.031852 7 1 0 -2.634712 1.965009 0.145968 8 1 0 -2.634742 -0.451394 -0.307273 9 1 0 -0.486634 -1.742955 -0.239800 10 1 0 1.062386 -0.108751 1.179222 11 1 0 1.602283 2.023023 0.298818 12 1 0 -0.486572 3.256518 0.078467 13 1 0 1.062423 1.622277 -1.340529 14 1 0 1.602255 -0.509514 -0.460118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464752 0.000000 3 C 2.439070 1.342265 0.000000 4 C 2.881875 2.487473 1.501745 0.000000 5 C 2.487476 2.881878 2.542353 1.540608 0.000000 6 C 1.342265 2.439070 2.839650 2.542353 1.501747 7 H 1.087229 2.184738 3.383755 3.955336 3.492616 8 H 2.184737 1.087228 2.132574 3.492613 3.955339 9 H 3.446221 2.132290 1.086882 2.202359 3.494255 10 H 3.375990 3.046912 2.126774 1.112136 2.181148 11 H 3.330000 3.859832 3.449389 2.175625 1.107406 12 H 2.132291 3.446222 3.924378 3.494256 2.202360 13 H 3.046924 3.376003 3.031472 2.181151 1.112135 14 H 3.859834 3.330003 2.153353 1.107405 2.175624 6 7 8 9 10 6 C 0.000000 7 H 2.132574 0.000000 8 H 3.383754 2.458542 0.000000 9 H 3.924377 4.302563 2.507400 0.000000 10 H 3.031467 4.363098 3.999479 2.661523 0.000000 11 H 2.153353 4.240147 4.943932 4.340077 2.368768 12 H 1.086882 2.507400 4.302562 5.009593 3.864708 13 H 2.126776 3.999492 4.363113 3.864708 3.057058 14 H 3.449389 4.943934 4.240152 2.435851 1.771865 11 12 13 14 11 H 0.000000 12 H 2.435853 0.000000 13 H 1.771865 2.661518 0.000000 14 H 2.643809 4.340077 2.368771 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271138 0.727937 0.080657 2 6 0 -1.271156 -0.727906 -0.080654 3 6 0 -0.120907 -1.418984 -0.048813 4 6 0 1.202024 -0.747805 0.184876 5 6 0 1.202045 0.747775 -0.184873 6 6 0 -0.120873 1.418987 0.048805 7 1 0 -2.235544 1.208229 0.226625 8 1 0 -2.235575 -1.208173 -0.226616 9 1 0 -0.087466 -2.499734 -0.159143 10 1 0 1.461554 -0.865530 1.259879 11 1 0 2.001451 1.266244 0.379475 12 1 0 -0.087404 2.499738 0.159124 13 1 0 1.461590 0.865498 -1.259872 14 1 0 2.001423 -1.266294 -0.379461 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833176 5.0091883 2.6465974 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.402102421852 1.375600756275 0.152419693527 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.402102421852 1.375600756275 0.152419693527 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.402102421852 1.375600756275 0.152419693527 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.402102421852 1.375600756275 0.152419693527 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.402137275182 -1.375542143246 -0.152413937593 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.402137275182 -1.375542143246 -0.152413937593 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.402137275182 -1.375542143246 -0.152413937593 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.402137275182 -1.375542143246 -0.152413937593 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.228481922381 -2.681491061892 -0.092243167795 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.228481922381 -2.681491061892 -0.092243167795 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.228481922381 -2.681491061892 -0.092243167795 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.228481922381 -2.681491061892 -0.092243167795 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.271495943498 -1.413147241939 0.349365080267 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.271495943498 -1.413147241939 0.349365080267 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.271495943498 -1.413147241939 0.349365080267 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.271495943498 -1.413147241939 0.349365080267 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.271536501406 1.413089575754 -0.349359324333 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.271536501406 1.413089575754 -0.349359324333 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.271536501406 1.413089575754 -0.349359324333 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.271536501406 1.413089575754 -0.349359324333 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.228416009631 2.681497298024 0.092228136742 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -0.228416009631 2.681497298024 0.092228136742 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -0.228416009631 2.681497298024 0.092228136742 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.228416009631 2.681497298024 0.092228136742 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.224565482726 2.283221722292 0.428259256589 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.224565482726 2.283221722292 0.428259256589 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.224623578511 -2.283116643715 -0.428242162298 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.224623578511 -2.283116643715 -0.428242162298 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.165286316237 -4.723812748069 -0.300736670934 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.165286316237 -4.723812748069 -0.300736670934 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.761936536064 -1.635615424270 2.380826493476 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.761936536064 -1.635615424270 2.380826493476 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.782193442965 2.392853607668 0.717103914898 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 3.782193442965 2.392853607668 0.717103914898 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.165170021326 4.723820840164 0.300700852893 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.165170021326 4.723820840164 0.300700852893 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.762005576858 1.635553669753 -2.380813178637 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 2.762005576858 1.635553669753 -2.380813178637 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.782140947767 -2.392948121679 -0.717077390874 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.782140947767 -2.392948121679 -0.717077390874 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 218.3778127165 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=17066706. 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) = -233.417415112 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 -- -10.18632 -10.18612 -10.18066 -10.18066 -10.17820 Alpha occ. eigenvalues -- -10.17788 -0.83034 -0.73571 -0.73538 -0.61219 Alpha occ. eigenvalues -- -0.58445 -0.50003 -0.47832 -0.44087 -0.41872 Alpha occ. eigenvalues -- -0.40871 -0.38384 -0.36359 -0.32906 -0.31183 Alpha occ. eigenvalues -- -0.30070 -0.20326 Alpha virt. eigenvalues -- -0.01721 0.08835 0.09753 0.13411 0.13699 Alpha virt. eigenvalues -- 0.14995 0.16857 0.17485 0.19440 0.21600 Alpha virt. eigenvalues -- 0.23691 0.26267 0.26645 0.34704 0.42521 Alpha virt. eigenvalues -- 0.48709 0.50160 0.52895 0.54724 0.58420 Alpha virt. eigenvalues -- 0.58820 0.60858 0.61079 0.63702 0.64824 Alpha virt. eigenvalues -- 0.65608 0.66085 0.71694 0.73288 0.76722 Alpha virt. eigenvalues -- 0.83287 0.85241 0.85688 0.86747 0.87670 Alpha virt. eigenvalues -- 0.90708 0.91005 0.93843 0.94466 0.96800 Alpha virt. eigenvalues -- 1.04703 1.06101 1.07620 1.16828 1.23545 Alpha virt. eigenvalues -- 1.34789 1.36557 1.41114 1.49530 1.51540 Alpha virt. eigenvalues -- 1.58330 1.62087 1.72421 1.75284 1.85144 Alpha virt. eigenvalues -- 1.87242 1.87540 1.93266 1.96223 2.00914 Alpha virt. eigenvalues -- 2.04281 2.06390 2.16608 2.19675 2.21811 Alpha virt. eigenvalues -- 2.23964 2.33844 2.36184 2.39473 2.51281 Alpha virt. eigenvalues -- 2.53996 2.56753 2.61864 2.67867 2.69160 Alpha virt. eigenvalues -- 2.74937 2.96032 3.20044 4.09495 4.16571 Alpha virt. eigenvalues -- 4.17133 4.36372 4.39076 4.62034 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18632 -10.18612 -10.18066 -10.18066 -10.17820 1 1 C 1S 0.00049 -0.00100 0.12165 -0.10101 0.69200 2 2S -0.00012 -0.00018 0.00554 -0.00466 0.03440 3 2PX -0.00011 0.00000 -0.00025 0.00023 0.00010 4 2PY 0.00001 0.00004 -0.00005 0.00019 0.00007 5 2PZ 0.00000 -0.00005 0.00002 0.00000 0.00000 6 3S 0.00037 0.00280 0.00238 -0.00341 -0.00821 7 3PX 0.00013 0.00131 0.00166 -0.00232 -0.00130 8 3PY 0.00035 -0.00148 0.00025 -0.00018 -0.00070 9 3PZ 0.00001 -0.00014 -0.00019 0.00016 0.00010 10 4XX 0.00000 -0.00005 -0.00132 0.00112 -0.00650 11 4YY 0.00002 -0.00002 -0.00137 0.00113 -0.00680 12 4ZZ -0.00010 -0.00005 -0.00132 0.00107 -0.00676 13 4XY 0.00004 -0.00001 -0.00007 0.00000 0.00007 14 4XZ -0.00001 0.00002 0.00000 0.00001 -0.00004 15 4YZ 0.00001 -0.00001 0.00000 0.00001 -0.00002 16 2 C 1S 0.00049 0.00100 0.11480 0.10873 0.69171 17 2S -0.00012 0.00018 0.00523 0.00501 0.03438 18 2PX -0.00011 0.00000 -0.00023 -0.00024 0.00010 19 2PY -0.00001 0.00004 0.00003 0.00019 -0.00007 20 2PZ 0.00000 -0.00005 -0.00002 0.00000 0.00000 21 3S 0.00038 -0.00280 0.00216 0.00355 -0.00820 22 3PX 0.00013 -0.00131 0.00150 0.00242 -0.00130 23 3PY -0.00034 -0.00148 -0.00024 -0.00020 0.00070 24 3PZ -0.00001 -0.00014 0.00018 0.00017 -0.00010 25 4XX 0.00000 0.00005 -0.00125 -0.00121 -0.00650 26 4YY 0.00002 0.00002 -0.00129 -0.00122 -0.00680 27 4ZZ -0.00010 0.00005 -0.00125 -0.00116 -0.00676 28 4XY -0.00004 -0.00001 0.00007 0.00001 -0.00007 29 4XZ 0.00001 0.00002 0.00000 0.00001 0.00004 30 4YZ 0.00001 0.00001 0.00000 -0.00001 -0.00002 31 3 C 1S 0.01562 0.01657 0.66873 0.71608 -0.11863 32 2S 0.00050 0.00063 0.03324 0.03571 -0.00638 33 2PX -0.00015 -0.00007 0.00009 0.00013 0.00021 34 2PY -0.00014 -0.00001 0.00009 0.00012 -0.00021 35 2PZ 0.00000 -0.00003 0.00002 0.00004 -0.00002 36 3S 0.00313 0.00516 -0.00983 -0.01169 0.00526 37 3PX 0.00192 0.00167 -0.00010 -0.00007 -0.00117 38 3PY 0.00123 0.00216 -0.00152 -0.00210 0.00155 39 3PZ 0.00025 0.00037 -0.00028 -0.00022 0.00010 40 4XX -0.00044 -0.00041 -0.00617 -0.00666 0.00091 41 4YY -0.00023 -0.00027 -0.00627 -0.00670 0.00099 42 4ZZ -0.00033 -0.00025 -0.00646 -0.00686 0.00101 43 4XY -0.00008 -0.00011 -0.00012 -0.00010 0.00002 44 4XZ -0.00002 -0.00005 0.00001 0.00003 -0.00001 45 4YZ -0.00004 0.00004 0.00001 0.00002 0.00000 46 4 C 1S 0.70159 0.70244 -0.01514 -0.01719 0.00215 47 2S 0.03524 0.03580 -0.00097 -0.00096 0.00006 48 2PX -0.00006 -0.00004 0.00020 0.00012 0.00004 49 2PY -0.00004 0.00005 -0.00004 0.00012 0.00001 50 2PZ 0.00003 -0.00003 -0.00001 0.00012 -0.00002 51 3S -0.01078 -0.01912 0.00252 0.00374 -0.00062 52 3PX 0.00093 0.00150 -0.00147 -0.00161 0.00027 53 3PY 0.00118 -0.00224 -0.00008 -0.00016 -0.00001 54 3PZ -0.00016 0.00089 0.00017 -0.00072 0.00013 55 4XX -0.00642 -0.00621 -0.00008 -0.00008 0.00004 56 4YY -0.00663 -0.00604 -0.00003 -0.00003 0.00002 57 4ZZ -0.00634 -0.00614 0.00005 0.00012 -0.00004 58 4XY -0.00003 0.00001 -0.00014 -0.00013 0.00004 59 4XZ -0.00002 -0.00006 -0.00004 -0.00002 0.00002 60 4YZ 0.00009 -0.00002 -0.00005 -0.00002 0.00002 61 5 C 1S 0.70226 -0.70177 -0.01623 0.01617 0.00215 62 2S 0.03527 -0.03577 -0.00103 0.00090 0.00006 63 2PX -0.00006 0.00004 0.00020 -0.00011 0.00004 64 2PY 0.00004 0.00005 0.00003 0.00012 -0.00001 65 2PZ -0.00003 -0.00003 0.00000 0.00012 0.00002 66 3S -0.01080 0.01911 0.00276 -0.00357 -0.00062 67 3PX 0.00093 -0.00150 -0.00157 0.00151 0.00027 68 3PY -0.00118 -0.00224 0.00010 -0.00016 0.00001 69 3PZ 0.00015 0.00089 -0.00013 -0.00073 -0.00013 70 4XX -0.00643 0.00621 -0.00009 0.00007 0.00004 71 4YY -0.00663 0.00604 -0.00003 0.00002 0.00002 72 4ZZ -0.00635 0.00613 0.00006 -0.00012 -0.00004 73 4XY 0.00003 0.00001 0.00015 -0.00012 -0.00004 74 4XZ 0.00002 -0.00006 0.00005 -0.00002 -0.00002 75 4YZ 0.00009 0.00002 -0.00005 0.00002 0.00002 76 6 C 1S 0.01564 -0.01656 0.71400 -0.67096 -0.11866 77 2S 0.00050 -0.00063 0.03550 -0.03346 -0.00638 78 2PX -0.00015 0.00007 0.00010 -0.00013 0.00021 79 2PY 0.00014 -0.00001 -0.00010 0.00012 0.00021 80 2PZ 0.00000 -0.00003 -0.00002 0.00004 0.00002 81 3S 0.00313 -0.00516 -0.01057 0.01102 0.00526 82 3PX 0.00192 -0.00167 -0.00010 0.00006 -0.00117 83 3PY -0.00124 0.00216 0.00165 -0.00199 -0.00155 84 3PZ -0.00025 0.00037 0.00030 -0.00020 -0.00010 85 4XX -0.00044 0.00041 -0.00659 0.00624 0.00091 86 4YY -0.00023 0.00027 -0.00669 0.00627 0.00099 87 4ZZ -0.00033 0.00025 -0.00689 0.00642 0.00101 88 4XY 0.00008 -0.00011 0.00012 -0.00009 -0.00002 89 4XZ 0.00002 -0.00005 -0.00001 0.00003 0.00001 90 4YZ -0.00004 -0.00004 0.00001 -0.00001 0.00000 91 7 H 1S -0.00003 0.00007 -0.00006 0.00001 -0.00032 92 2S 0.00011 0.00040 0.00055 -0.00050 0.00115 93 8 H 1S -0.00003 -0.00007 -0.00006 -0.00002 -0.00032 94 2S 0.00011 -0.00040 0.00051 0.00053 0.00115 95 9 H 1S -0.00008 -0.00004 -0.00028 -0.00030 0.00004 96 2S 0.00035 0.00029 0.00103 0.00101 0.00009 97 10 H 1S -0.00007 0.00025 -0.00020 -0.00012 0.00001 98 2S 0.00204 0.00191 0.00014 0.00052 -0.00008 99 11 H 1S -0.00006 -0.00018 -0.00002 0.00010 0.00002 100 2S 0.00177 -0.00206 0.00039 0.00012 0.00007 101 12 H 1S -0.00008 0.00004 -0.00030 0.00028 0.00004 102 2S 0.00035 -0.00029 0.00109 -0.00094 0.00009 103 13 H 1S -0.00007 -0.00025 -0.00020 0.00011 0.00001 104 2S 0.00205 -0.00191 0.00018 -0.00051 -0.00008 105 14 H 1S -0.00006 0.00018 -0.00001 -0.00010 0.00002 106 2S 0.00177 0.00206 0.00040 -0.00009 0.00007 6 7 8 9 10 O O O O O Eigenvalues -- -10.17788 -0.83034 -0.73571 -0.73538 -0.61219 1 1 C 1S -0.69412 -0.09458 0.10667 0.07111 -0.08168 2 2S -0.03507 0.18046 -0.20841 -0.14123 0.16629 3 2PX -0.00019 0.05322 0.00147 -0.06321 0.01276 4 2PY 0.00030 -0.02129 0.04046 -0.08253 0.10012 5 2PZ 0.00003 -0.00609 0.00477 -0.00071 0.01325 6 3S 0.01776 0.11776 -0.15105 -0.09259 0.12216 7 3PX 0.00407 0.00428 0.01018 0.01017 -0.02885 8 3PY -0.00310 -0.00420 0.00770 -0.01912 0.02990 9 3PZ -0.00057 -0.00033 0.00007 -0.00161 0.00663 10 4XX 0.00622 0.00286 0.00107 -0.00650 0.00382 11 4YY 0.00607 0.00287 -0.00517 0.00716 -0.00766 12 4ZZ 0.00650 -0.01026 0.01054 0.00639 -0.00662 13 4XY -0.00016 0.00053 0.00090 -0.00512 -0.00013 14 4XZ 0.00000 -0.00116 0.00116 0.00108 -0.00079 15 4YZ -0.00006 0.00143 -0.00213 0.00024 -0.00007 16 2 C 1S 0.69440 -0.09458 0.10666 -0.07113 0.08168 17 2S 0.03508 0.18046 -0.20839 0.14126 -0.16629 18 2PX 0.00019 0.05322 0.00148 0.06321 -0.01276 19 2PY 0.00030 0.02129 -0.04048 -0.08253 0.10012 20 2PZ 0.00003 0.00609 -0.00477 -0.00071 0.01325 21 3S -0.01777 0.11776 -0.15104 0.09261 -0.12216 22 3PX -0.00408 0.00428 0.01017 -0.01017 0.02885 23 3PY -0.00310 0.00420 -0.00770 -0.01912 0.02990 24 3PZ -0.00057 0.00033 -0.00007 -0.00161 0.00663 25 4XX -0.00622 0.00286 0.00108 0.00650 -0.00382 26 4YY -0.00607 0.00287 -0.00517 -0.00716 0.00766 27 4ZZ -0.00650 -0.01026 0.01054 -0.00639 0.00662 28 4XY -0.00016 -0.00053 -0.00090 -0.00512 -0.00013 29 4XZ 0.00000 0.00116 -0.00116 0.00108 -0.00079 30 4YZ 0.00006 0.00143 -0.00213 -0.00023 0.00007 31 3 C 1S -0.10531 -0.09345 0.01371 -0.12704 0.01627 32 2S -0.00572 0.17797 -0.02665 0.24753 -0.03180 33 2PX 0.00014 -0.00900 0.11131 -0.01549 0.17698 34 2PY -0.00015 0.05394 -0.01227 0.01930 -0.00993 35 2PZ 0.00001 0.00480 0.00838 0.00447 0.02487 36 3S 0.00858 0.11452 -0.02388 0.19632 -0.04512 37 3PX -0.00106 0.00190 0.01987 0.00160 0.04359 38 3PY 0.00328 0.00371 -0.00462 -0.00225 -0.00775 39 3PZ 0.00016 0.00039 0.00141 0.00040 0.00631 40 4XX 0.00068 0.00322 0.00218 0.00281 0.00229 41 4YY 0.00078 0.00207 -0.00012 0.00072 -0.00003 42 4ZZ 0.00089 -0.00996 0.00166 -0.01210 0.00186 43 4XY 0.00005 -0.00092 0.00963 -0.00153 0.00825 44 4XZ -0.00003 0.00144 0.00122 0.00184 0.00177 45 4YZ -0.00001 0.00130 0.00062 0.00177 0.00138 46 4 C 1S 0.00160 -0.08891 -0.11036 -0.06493 -0.09968 47 2S 0.00028 0.16585 0.21367 0.12518 0.20102 48 2PX 0.00004 -0.03814 0.02302 -0.04493 0.01747 49 2PY 0.00000 0.01953 0.03977 -0.06589 -0.09941 50 2PZ -0.00002 -0.01080 -0.00827 -0.00044 0.02960 51 3S -0.00344 0.13044 0.18391 0.10934 0.19909 52 3PX 0.00112 -0.00741 0.01051 -0.00691 0.01093 53 3PY -0.00059 0.00399 0.00529 -0.01485 -0.03771 54 3PZ 0.00049 0.00116 -0.00156 0.00202 0.01321 55 4XX 0.00009 0.00179 -0.00533 0.00610 -0.00043 56 4YY 0.00006 0.00131 0.00352 -0.00675 -0.01030 57 4ZZ 0.00004 -0.00319 0.00003 -0.00075 0.00399 58 4XY 0.00001 0.00047 -0.00175 0.00409 -0.00251 59 4XZ -0.00002 0.00095 -0.00127 0.00099 -0.00146 60 4YZ 0.00004 -0.00087 -0.00149 0.00243 0.00408 61 5 C 1S -0.00159 -0.08891 -0.11035 0.06495 0.09968 62 2S -0.00028 0.16585 0.21366 -0.12521 -0.20102 63 2PX -0.00004 -0.03814 0.02303 0.04492 -0.01747 64 2PY 0.00000 -0.01953 -0.03978 -0.06589 -0.09941 65 2PZ -0.00002 0.01080 0.00827 -0.00044 0.02960 66 3S 0.00344 0.13044 0.18389 -0.10937 -0.19909 67 3PX -0.00112 -0.00741 0.01051 0.00691 -0.01093 68 3PY -0.00059 -0.00399 -0.00530 -0.01485 -0.03771 69 3PZ 0.00049 -0.00116 0.00156 0.00202 0.01321 70 4XX -0.00009 0.00179 -0.00533 -0.00609 0.00043 71 4YY -0.00005 0.00131 0.00352 0.00675 0.01030 72 4ZZ -0.00004 -0.00319 0.00003 0.00075 -0.00399 73 4XY 0.00001 -0.00047 0.00175 0.00409 -0.00251 74 4XZ -0.00002 -0.00095 0.00127 0.00099 -0.00146 75 4YZ -0.00004 -0.00087 -0.00149 -0.00243 -0.00408 76 6 C 1S 0.10526 -0.09345 0.01373 0.12704 -0.01627 77 2S 0.00572 0.17797 -0.02669 -0.24753 0.03180 78 2PX -0.00014 -0.00900 0.11131 0.01548 -0.17698 79 2PY -0.00015 -0.05394 0.01227 0.01930 -0.00992 80 2PZ 0.00001 -0.00480 -0.00838 0.00447 0.02487 81 3S -0.00858 0.11451 -0.02391 -0.19631 0.04512 82 3PX 0.00106 0.00190 0.01987 -0.00161 -0.04360 83 3PY 0.00328 -0.00371 0.00462 -0.00225 -0.00775 84 3PZ 0.00016 -0.00039 -0.00141 0.00040 0.00631 85 4XX -0.00068 0.00322 0.00218 -0.00281 -0.00229 86 4YY -0.00078 0.00207 -0.00011 -0.00072 0.00003 87 4ZZ -0.00089 -0.00996 0.00166 0.01210 -0.00186 88 4XY 0.00005 0.00092 -0.00963 -0.00153 0.00825 89 4XZ -0.00003 -0.00144 -0.00122 0.00184 0.00177 90 4YZ 0.00001 0.00130 0.00062 -0.00177 -0.00138 91 7 H 1S 0.00031 0.03717 -0.06378 -0.03934 0.07811 92 2S -0.00038 0.00395 -0.01384 -0.00178 0.02241 93 8 H 1S -0.00031 0.03717 -0.06378 0.03935 -0.07811 94 2S 0.00038 0.00395 -0.01384 0.00178 -0.02241 95 9 H 1S 0.00007 0.03729 -0.00381 0.07613 -0.00674 96 2S 0.00029 0.00380 -0.00142 0.01650 -0.00274 97 10 H 1S 0.00010 0.04225 0.06651 0.03887 0.09242 98 2S -0.00014 0.00201 0.01522 0.00591 0.03348 99 11 H 1S -0.00008 0.03979 0.07053 -0.04055 -0.09366 100 2S -0.00012 0.00520 0.01518 -0.00874 -0.03607 101 12 H 1S -0.00007 0.03729 -0.00382 -0.07613 0.00674 102 2S -0.00029 0.00380 -0.00142 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0.04555 0.12829 -0.08953 0.06989 0.15619 70 4XX 0.55994 0.09458 -0.19138 -0.36846 -0.01782 71 4YY -0.60180 -0.16002 0.08223 0.36400 0.06017 72 4ZZ 0.13240 0.12338 0.19626 -0.02660 -0.16521 73 4XY -0.09360 0.16158 0.33479 0.12388 -0.36791 74 4XZ -0.09068 0.11264 0.17928 0.07476 -0.03767 75 4YZ 0.25750 -0.16003 -0.04731 -0.14823 -0.00302 76 6 C 1S 0.05984 -0.05416 -0.01268 0.00389 0.04818 77 2S 0.07971 0.15265 -0.01958 -0.19186 -0.07405 78 2PX 0.15932 -0.29343 0.30366 0.41234 0.17703 79 2PY 0.20633 -0.20716 0.06048 0.18928 0.08328 80 2PZ 0.00646 -0.00996 -0.01998 -0.01461 -0.00181 81 3S -3.00405 1.35227 -0.16025 -0.73238 -1.78563 82 3PX 0.05476 -0.58129 1.00607 1.43712 -0.16999 83 3PY 1.22251 -0.56711 0.00280 0.05643 0.85215 84 3PZ 0.16878 -0.05249 -0.07951 -0.22528 0.09915 85 4XX -0.21577 0.68297 0.29615 -0.13869 -0.62306 86 4YY -0.23366 -0.34931 -0.40763 -0.04550 0.50563 87 4ZZ 0.39469 -0.41660 -0.00533 0.09944 0.22896 88 4XY -0.03764 0.42080 -0.68206 -0.68653 0.05455 89 4XZ -0.00393 0.05531 -0.10097 -0.02781 0.13938 90 4YZ -0.10747 -0.00870 -0.01519 0.08070 0.01785 91 7 H 1S -0.09954 -0.06195 -0.18074 0.00718 0.29050 92 2S 0.38780 -0.07411 0.10637 0.01236 0.09951 93 8 H 1S 0.09954 -0.06196 -0.18074 -0.00718 -0.29050 94 2S -0.38780 -0.07409 0.10638 -0.01236 -0.09951 95 9 H 1S -0.15179 0.15994 0.21713 -0.04080 0.22392 96 2S 0.31257 0.03292 -0.09618 -0.00752 0.04003 97 10 H 1S 0.07829 -0.01103 -0.00520 -0.03292 0.01156 98 2S -0.03991 0.05790 -0.00892 0.00770 0.02602 99 11 H 1S -0.10642 -0.08050 -0.07921 0.01893 0.03141 100 2S -0.03537 0.00380 -0.01538 -0.02220 -0.12842 101 12 H 1S 0.15180 0.15993 0.21713 0.04080 -0.22392 102 2S -0.31257 0.03293 -0.09618 0.00752 -0.04003 103 13 H 1S -0.07829 -0.01103 -0.00520 0.03292 -0.01156 104 2S 0.03992 0.05790 -0.00892 -0.00770 -0.02603 105 14 H 1S 0.10642 -0.08051 -0.07922 -0.01893 -0.03141 106 2S 0.03537 0.00380 -0.01538 0.02220 0.12842 101 102 103 104 105 V V V V V Eigenvalues -- 4.09495 4.16571 4.17133 4.36372 4.39076 1 1 C 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0.21109 -0.25155 62 2S 0.65433 0.47921 1.46634 -1.14463 1.35253 63 2PX -0.04870 -0.05338 0.01456 -0.09651 0.02200 64 2PY -0.00692 0.06342 -0.02081 0.03425 0.06111 65 2PZ 0.00101 0.02264 0.00839 0.00722 -0.01446 66 3S 0.37471 0.49173 1.04369 -1.31504 1.70484 67 3PX 0.07365 0.07341 0.01532 0.23987 -0.01060 68 3PY 0.07785 -0.08878 0.10003 -0.06718 -0.11154 69 3PZ 0.06368 -0.06796 -0.02972 0.05079 0.00434 70 4XX -0.37936 -0.24183 -0.99049 0.92784 -0.91054 71 4YY -0.36625 -0.38534 -0.88911 0.76197 -1.07989 72 4ZZ -0.42339 -0.39039 -1.04310 0.77941 -0.93628 73 4XY -0.04469 -0.08146 -0.02232 -0.11043 0.00120 74 4XZ -0.01352 -0.02403 -0.01691 -0.03967 -0.00470 75 4YZ -0.00638 0.02840 -0.02396 0.06218 0.05247 76 6 C 1S -0.16081 -0.29555 -0.13850 -0.26723 -0.05311 77 2S 1.13864 1.82651 0.78148 1.55318 0.20480 78 2PX -0.08447 -0.01637 0.17213 0.03285 0.17197 79 2PY -0.06928 0.04817 0.06418 0.14184 0.07194 80 2PZ -0.00120 0.00953 -0.00283 0.01214 -0.01323 81 3S 0.21803 0.92547 0.64621 1.75782 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0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00002 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21754 92 2S 0.11602 0.16616 93 8 H 1S -0.00001 -0.00081 0.21754 94 2S -0.00081 -0.00411 0.11602 0.16616 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00091 0.21682 96 2S 0.00000 -0.00016 -0.00102 -0.00563 0.11416 97 10 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00017 0.00015 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 101 12 H 1S -0.00001 -0.00091 0.00000 0.00000 0.00000 102 2S -0.00102 -0.00563 0.00000 -0.00016 0.00000 103 13 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00000 0.00001 0.00000 -0.00014 -0.00076 96 97 98 99 100 96 2S 0.15951 97 10 H 1S 0.00017 0.21300 98 2S 0.00192 0.11494 0.16679 99 11 H 1S 0.00000 -0.00003 -0.00154 0.21417 100 2S -0.00015 -0.00122 -0.00631 0.11421 0.15841 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00076 102 2S 0.00001 0.00000 -0.00005 -0.00066 -0.00272 103 13 H 1S 0.00000 0.00000 0.00046 -0.00043 -0.00718 104 2S -0.00005 0.00046 0.00548 -0.00757 -0.02263 105 14 H 1S -0.00066 -0.00043 -0.00757 0.00000 0.00012 106 2S -0.00272 -0.00718 -0.02263 0.00012 0.00105 101 102 103 104 105 101 12 H 1S 0.21682 102 2S 0.11416 0.15951 103 13 H 1S 0.00000 0.00017 0.21300 104 2S 0.00015 0.00192 0.11494 0.16679 105 14 H 1S 0.00000 0.00000 -0.00003 -0.00154 0.21417 106 2S 0.00000 -0.00015 -0.00122 -0.00631 0.11421 106 106 2S 0.15841 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70837 3 2PX 0.76078 4 2PY 0.73432 5 2PZ 0.57778 6 3S 0.50174 7 3PX 0.19970 8 3PY 0.19938 9 3PZ 0.43309 10 4XX 0.01116 11 4YY 0.00135 12 4ZZ -0.02373 13 4XY 0.01177 14 4XZ 0.00373 15 4YZ 0.00530 16 2 C 1S 1.99184 17 2S 0.70837 18 2PX 0.76078 19 2PY 0.73432 20 2PZ 0.57778 21 3S 0.50174 22 3PX 0.19970 23 3PY 0.19938 24 3PZ 0.43309 25 4XX 0.01116 26 4YY 0.00135 27 4ZZ -0.02373 28 4XY 0.01177 29 4XZ 0.00373 30 4YZ 0.00530 31 3 C 1S 1.99186 32 2S 0.70820 33 2PX 0.74661 34 2PY 0.73950 35 2PZ 0.56640 36 3S 0.52842 37 3PX 0.17775 38 3PY 0.23344 39 3PZ 0.41766 40 4XX 0.00061 41 4YY 0.01392 42 4ZZ -0.02388 43 4XY 0.00956 44 4XZ 0.00669 45 4YZ 0.00182 46 4 C 1S 1.99209 47 2S 0.67956 48 2PX 0.70645 49 2PY 0.69337 50 2PZ 0.70836 51 3S 0.59901 52 3PX 0.30009 53 3PY 0.25671 54 3PZ 0.33748 55 4XX 0.00060 56 4YY -0.00259 57 4ZZ 0.00642 58 4XY 0.00980 59 4XZ 0.00712 60 4YZ 0.00530 61 5 C 1S 1.99209 62 2S 0.67956 63 2PX 0.70644 64 2PY 0.69337 65 2PZ 0.70836 66 3S 0.59901 67 3PX 0.30010 68 3PY 0.25671 69 3PZ 0.33748 70 4XX 0.00060 71 4YY -0.00259 72 4ZZ 0.00642 73 4XY 0.00980 74 4XZ 0.00712 75 4YZ 0.00530 76 6 C 1S 1.99186 77 2S 0.70820 78 2PX 0.74661 79 2PY 0.73950 80 2PZ 0.56640 81 3S 0.52842 82 3PX 0.17775 83 3PY 0.23344 84 3PZ 0.41767 85 4XX 0.00061 86 4YY 0.01392 87 4ZZ -0.02388 88 4XY 0.00956 89 4XZ 0.00669 90 4YZ 0.00182 91 7 H 1S 0.53370 92 2S 0.34369 93 8 H 1S 0.53370 94 2S 0.34369 95 9 H 1S 0.53324 96 2S 0.34186 97 10 H 1S 0.52380 98 2S 0.32862 99 11 H 1S 0.52694 100 2S 0.33322 101 12 H 1S 0.53324 102 2S 0.34186 103 13 H 1S 0.52380 104 2S 0.32862 105 14 H 1S 0.52694 106 2S 0.33322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826006 0.429164 -0.031668 -0.028926 -0.030658 0.670244 2 C 0.429164 4.826007 0.670243 -0.030658 -0.028927 -0.031668 3 C -0.031668 0.670243 4.922856 0.372510 -0.028690 -0.037674 4 C -0.028926 -0.030658 0.372510 5.040233 0.362523 -0.028690 5 C -0.030658 -0.028927 -0.028690 0.362523 5.040234 0.372509 6 C 0.670244 -0.031668 -0.037674 -0.028690 0.372509 4.922856 7 H 0.361989 -0.049157 0.006188 -0.000089 0.006350 -0.049842 8 H -0.049157 0.361989 -0.049842 0.006350 -0.000089 0.006188 9 H 0.005226 -0.035668 0.361659 -0.055444 0.004290 0.000227 10 H 0.003194 -0.006255 -0.041574 0.360123 -0.035419 0.001173 11 H 0.002302 0.000788 0.003503 -0.032549 0.365527 -0.030351 12 H -0.035668 0.005226 0.000227 0.004290 -0.055444 0.361659 13 H -0.006255 0.003194 0.001173 -0.035418 0.360122 -0.041574 14 H 0.000788 0.002302 -0.030350 0.365526 -0.032549 0.003503 7 8 9 10 11 12 1 C 0.361989 -0.049157 0.005226 0.003194 0.002302 -0.035668 2 C -0.049157 0.361989 -0.035668 -0.006255 0.000788 0.005226 3 C 0.006188 -0.049842 0.361659 -0.041574 0.003503 0.000227 4 C -0.000089 0.006350 -0.055444 0.360123 -0.032549 0.004290 5 C 0.006350 -0.000089 0.004290 -0.035419 0.365527 -0.055444 6 C -0.049842 0.006188 0.000227 0.001173 -0.030351 0.361659 7 H 0.615745 -0.005756 -0.000167 0.000013 -0.000145 -0.007564 8 H -0.005756 0.615745 -0.007564 -0.000181 0.000009 -0.000167 9 H -0.000167 -0.007564 0.604645 0.002232 -0.000150 0.000012 10 H 0.000013 -0.000181 0.002232 0.609678 -0.009101 -0.000052 11 H -0.000145 0.000009 -0.000150 -0.009101 0.600993 -0.004144 12 H -0.007564 -0.000167 0.000012 -0.000052 -0.004144 0.604645 13 H -0.000181 0.000013 -0.000052 0.006397 -0.037809 0.002232 14 H 0.000009 -0.000145 -0.004144 -0.037809 0.001292 -0.000150 13 14 1 C -0.006255 0.000788 2 C 0.003194 0.002302 3 C 0.001173 -0.030350 4 C -0.035418 0.365526 5 C 0.360122 -0.032549 6 C -0.041574 0.003503 7 H -0.000181 0.000009 8 H 0.000013 -0.000145 9 H -0.000052 -0.004144 10 H 0.006397 -0.037809 11 H -0.037809 0.001292 12 H 0.002232 -0.000150 13 H 0.609678 -0.009101 14 H -0.009101 0.600993 Mulliken charges: 1 1 C -0.116582 2 C -0.116582 3 C -0.118562 4 C -0.299779 5 C -0.299779 6 C -0.118562 7 H 0.122608 8 H 0.122608 9 H 0.124899 10 H 0.147581 11 H 0.139834 12 H 0.124899 13 H 0.147581 14 H 0.139834 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006026 2 C 0.006026 3 C 0.006338 4 C -0.012364 5 C -0.012364 6 C 0.006338 Electronic spatial extent (au): = 510.8706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4268 Y= 0.0000 Z= 0.0000 Tot= 0.4268 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1754 YY= -34.7579 ZZ= -38.5350 XY= 0.0000 XZ= 0.0000 YZ= 0.4004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6474 YY= 1.0648 ZZ= -2.7122 XY= 0.0000 XZ= 0.0000 YZ= 0.4004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6611 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.6950 XXY= 0.0001 XXZ= 0.0000 XZZ= 2.9728 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.4066 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9432 YYYY= -298.6208 ZZZZ= -58.1682 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 3.7617 ZZZX= 0.0000 ZZZY= -1.5759 XXYY= -104.0325 XXZZ= -65.0862 YYZZ= -66.6078 XXYZ= 2.9638 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.183778127165D+02 E-N=-9.765400905546D+02 KE= 2.310709380121D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186324 15.882199 2 O -10.186123 15.887974 3 O -10.180660 15.878383 4 O -10.180656 15.878949 5 O -10.178197 15.878773 6 O -10.177876 15.886309 7 O -0.830344 1.424491 8 O -0.735710 1.479430 9 O -0.735381 1.570512 10 O -0.612186 1.435824 11 O -0.584449 1.399965 12 O -0.500029 0.935347 13 O -0.478321 1.209220 14 O -0.440874 1.001162 15 O -0.418725 1.378071 16 O -0.408706 1.207532 17 O -0.383838 1.202889 18 O -0.363590 1.065250 19 O -0.329055 1.375236 20 O -0.311829 1.341077 21 O -0.300704 1.026249 22 O -0.203263 1.190628 23 V -0.017210 1.267664 24 V 0.088348 1.113676 25 V 0.097532 1.113681 26 V 0.134109 0.915289 27 V 0.136993 1.050621 28 V 0.149948 1.000540 29 V 0.168568 1.265895 30 V 0.174854 1.226350 31 V 0.194403 1.177201 32 V 0.216004 1.086140 33 V 0.236912 1.438400 34 V 0.262668 1.660585 35 V 0.266446 1.448234 36 V 0.347041 1.431866 37 V 0.425213 1.886305 38 V 0.487089 1.512797 39 V 0.501598 1.713038 40 V 0.528951 1.953876 41 V 0.547245 1.769098 42 V 0.584202 2.162164 43 V 0.588203 1.974236 44 V 0.608579 2.152360 45 V 0.610786 2.059602 46 V 0.637021 2.109230 47 V 0.648245 2.478784 48 V 0.656084 2.009068 49 V 0.660850 2.311861 50 V 0.716944 2.239007 51 V 0.732877 2.198405 52 V 0.767221 2.558305 53 V 0.832872 2.604986 54 V 0.852413 2.738789 55 V 0.856879 2.493801 56 V 0.867467 2.719317 57 V 0.876703 2.633686 58 V 0.907077 2.702560 59 V 0.910054 2.464382 60 V 0.938434 2.609036 61 V 0.944656 2.675784 62 V 0.967999 2.497399 63 V 1.047033 2.081763 64 V 1.061012 2.260812 65 V 1.076202 2.200223 66 V 1.168277 2.278631 67 V 1.235448 2.286804 68 V 1.347886 2.475577 69 V 1.365568 2.406279 70 V 1.411141 2.459864 71 V 1.495300 2.629389 72 V 1.515405 2.709115 73 V 1.583295 2.714585 74 V 1.620873 2.787132 75 V 1.724212 3.066789 76 V 1.752844 2.802923 77 V 1.851444 3.071613 78 V 1.872423 3.153019 79 V 1.875404 3.142619 80 V 1.932662 3.326697 81 V 1.962226 3.505117 82 V 2.009137 3.468122 83 V 2.042808 3.295282 84 V 2.063901 3.407200 85 V 2.166080 3.491535 86 V 2.196753 3.570111 87 V 2.218114 3.541141 88 V 2.239644 3.489264 89 V 2.338435 3.662460 90 V 2.361838 3.714322 91 V 2.394734 3.749185 92 V 2.512810 3.905848 93 V 2.539958 4.147429 94 V 2.567527 3.887688 95 V 2.618636 4.105352 96 V 2.678670 4.283653 97 V 2.691605 4.611842 98 V 2.749365 4.434179 99 V 2.960318 4.843865 100 V 3.200441 4.949927 101 V 4.094951 10.158860 102 V 4.165709 10.207457 103 V 4.171326 10.224924 104 V 4.363721 10.191293 105 V 4.390756 10.252898 106 V 4.620337 10.358743 Total kinetic energy from orbitals= 2.310709380121D+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 0.001042498 -0.000080721 0.001473928 2 6 0.001042833 0.000081010 -0.001473774 3 6 -0.001494309 -0.004632673 -0.003869412 4 6 0.008443720 -0.000069214 0.004604060 5 6 0.008442882 0.000069864 -0.004603653 6 6 -0.001493400 0.004632777 0.003869845 7 1 0.001319782 0.003288709 -0.000436540 8 1 0.001319302 -0.003288955 0.000436076 9 1 -0.004416573 -0.001340800 0.000305345 10 1 -0.000424820 0.000053783 -0.005115733 11 1 -0.004470454 -0.002321525 -0.004664950 12 1 -0.004416604 0.001340443 -0.000305193 13 1 -0.000424793 -0.000053977 0.005115387 14 1 -0.004470065 0.002321281 0.004664614 ------------------------------------------------------------------- Cartesian Forces: Max 0.008443720 RMS 0.003395043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006691288 RMS 0.002415719 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 --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03705 0.03853 0.05426 Eigenvalues --- 0.05796 0.09483 0.09544 0.09663 0.12225 Eigenvalues --- 0.15991 0.15992 0.16000 0.16000 0.21054 Eigenvalues --- 0.21197 0.21999 0.27767 0.31028 0.31656 Eigenvalues --- 0.32375 0.32375 0.32876 0.32876 0.35135 Eigenvalues --- 0.35135 0.35175 0.35176 0.35482 0.53762 Eigenvalues --- 0.55628 RFO step: Lambda=-2.18049654D-03 EMin= 5.34110745D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02475167 RMS(Int)= 0.00052020 Iteration 2 RMS(Cart)= 0.00054083 RMS(Int)= 0.00025429 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00025429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76798 0.00393 0.00000 0.01201 0.01208 2.78006 R2 2.53651 -0.00176 0.00000 -0.00270 -0.00263 2.53388 R3 2.05456 0.00022 0.00000 0.00063 0.00063 2.05520 R4 2.53651 -0.00176 0.00000 -0.00270 -0.00263 2.53388 R5 2.05456 0.00022 0.00000 0.00063 0.00063 2.05520 R6 2.83789 0.00599 0.00000 0.01777 0.01777 2.85566 R7 2.05391 0.00117 0.00000 0.00330 0.00330 2.05720 R8 2.91133 0.00334 0.00000 0.01033 0.01014 2.92147 R9 2.10163 -0.00505 0.00000 -0.01549 -0.01549 2.08614 R10 2.09269 -0.00669 0.00000 -0.02022 -0.02022 2.07247 R11 2.83789 0.00599 0.00000 0.01777 0.01777 2.85566 R12 2.09269 -0.00669 0.00000 -0.02022 -0.02022 2.07247 R13 2.10163 -0.00505 0.00000 -0.01549 -0.01549 2.08614 R14 2.05391 0.00117 0.00000 0.00329 0.00329 2.05720 A1 2.10494 0.00168 0.00000 0.00540 0.00529 2.11023 A2 2.04187 0.00276 0.00000 0.01949 0.01936 2.06123 A3 2.13637 -0.00443 0.00000 -0.02484 -0.02497 2.11140 A4 2.10494 0.00168 0.00000 0.00540 0.00529 2.11023 A5 2.04187 0.00276 0.00000 0.01949 0.01936 2.06123 A6 2.13637 -0.00443 0.00000 -0.02484 -0.02497 2.11140 A7 2.12762 -0.00196 0.00000 -0.01433 -0.01461 2.11302 A8 2.13639 -0.00353 0.00000 -0.02123 -0.02138 2.11501 A9 2.01873 0.00547 0.00000 0.03446 0.03423 2.05296 A10 1.97854 0.00001 0.00000 -0.00624 -0.00676 1.97178 A11 1.88460 0.00055 0.00000 0.00731 0.00765 1.89226 A12 1.92555 -0.00069 0.00000 -0.00285 -0.00284 1.92271 A13 1.91213 0.00016 0.00000 0.00598 0.00597 1.91810 A14 1.90943 0.00068 0.00000 0.00607 0.00638 1.91581 A15 1.84894 -0.00076 0.00000 -0.01054 -0.01061 1.83832 A16 1.97853 0.00001 0.00000 -0.00624 -0.00676 1.97177 A17 1.90943 0.00068 0.00000 0.00607 0.00637 1.91581 A18 1.91214 0.00016 0.00000 0.00598 0.00597 1.91810 A19 1.92555 -0.00069 0.00000 -0.00285 -0.00284 1.92271 A20 1.88460 0.00055 0.00000 0.00731 0.00766 1.89226 A21 1.84894 -0.00076 0.00000 -0.01054 -0.01061 1.83832 A22 2.12762 -0.00196 0.00000 -0.01433 -0.01461 2.11302 A23 2.13639 -0.00353 0.00000 -0.02123 -0.02138 2.11501 A24 2.01873 0.00547 0.00000 0.03446 0.03423 2.05296 D1 0.18682 0.00062 0.00000 0.02317 0.02343 0.21025 D2 -2.95288 -0.00003 0.00000 -0.00566 -0.00568 -2.95857 D3 -2.95289 -0.00003 0.00000 -0.00566 -0.00568 -2.95857 D4 0.19059 -0.00068 0.00000 -0.03449 -0.03480 0.15580 D5 0.02687 -0.00013 0.00000 -0.00038 -0.00050 0.02636 D6 3.13482 -0.00078 0.00000 -0.04066 -0.03992 3.09491 D7 -3.11672 0.00057 0.00000 0.03010 0.02950 -3.08722 D8 -0.00876 -0.00008 0.00000 -0.01018 -0.00991 -0.01867 D9 0.02689 -0.00013 0.00000 -0.00040 -0.00052 0.02637 D10 3.13483 -0.00078 0.00000 -0.04067 -0.03992 3.09492 D11 -3.11670 0.00057 0.00000 0.03008 0.02948 -3.08722 D12 -0.00875 -0.00008 0.00000 -0.01019 -0.00992 -0.01867 D13 -0.40901 -0.00057 0.00000 -0.03959 -0.03954 -0.44854 D14 1.71279 0.00002 0.00000 -0.03089 -0.03096 1.68183 D15 -2.55726 -0.00095 0.00000 -0.04087 -0.04085 -2.59812 D16 2.76410 0.00019 0.00000 -0.00093 -0.00052 2.76358 D17 -1.39729 0.00079 0.00000 0.00778 0.00805 -1.38924 D18 0.61584 -0.00018 0.00000 -0.00220 -0.00184 0.61400 D19 0.57050 0.00119 0.00000 0.05950 0.05978 0.63027 D20 2.72760 0.00081 0.00000 0.05594 0.05606 2.78366 D21 -1.53581 0.00037 0.00000 0.05006 0.05028 -1.48553 D22 -1.53581 0.00037 0.00000 0.05006 0.05028 -1.48553 D23 0.62130 -0.00001 0.00000 0.04650 0.04656 0.66786 D24 2.64107 -0.00046 0.00000 0.04063 0.04078 2.68185 D25 2.72761 0.00081 0.00000 0.05594 0.05606 2.78367 D26 -1.39847 0.00044 0.00000 0.05238 0.05234 -1.34613 D27 0.62130 -0.00001 0.00000 0.04650 0.04656 0.66786 D28 -0.40899 -0.00057 0.00000 -0.03961 -0.03955 -0.44854 D29 2.76411 0.00019 0.00000 -0.00093 -0.00053 2.76359 D30 -2.55724 -0.00095 0.00000 -0.04088 -0.04086 -2.59811 D31 0.61586 -0.00018 0.00000 -0.00220 -0.00184 0.61402 D32 1.71281 0.00002 0.00000 -0.03090 -0.03098 1.68184 D33 -1.39727 0.00079 0.00000 0.00777 0.00805 -1.38922 Item Value Threshold Converged? Maximum Force 0.006691 0.000450 NO RMS Force 0.002416 0.000300 NO Maximum Displacement 0.089756 0.001800 NO RMS Displacement 0.024882 0.001200 NO Predicted change in Energy=-1.140916D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660170 1.485736 0.017897 2 6 0 -1.660188 0.027854 -0.179209 3 6 0 -0.516077 -0.670861 -0.151855 4 6 0 0.806700 0.009090 0.115541 5 6 0 0.806719 1.504439 -0.276852 6 6 0 -0.516041 2.184423 -0.009459 7 1 0 -2.616625 1.983379 0.160511 8 1 0 -2.616656 -0.469764 -0.321826 9 1 0 -0.514958 -1.754667 -0.254169 10 1 0 1.043209 -0.097812 1.188533 11 1 0 1.613722 2.026497 0.251321 12 1 0 -0.514895 3.268230 0.092847 13 1 0 1.043238 1.611338 -1.349842 14 1 0 1.613693 -0.512989 -0.412626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471146 0.000000 3 C 2.447177 1.340873 0.000000 4 C 2.876710 2.484505 1.511149 0.000000 5 C 2.484505 2.876711 2.548988 1.545976 0.000000 6 C 1.340873 2.447177 2.858832 2.548988 1.511149 7 H 1.087563 2.203238 3.399245 3.952087 3.484244 8 H 2.203238 1.087563 2.117017 3.484243 3.952087 9 H 3.447571 2.120036 1.088626 2.234793 3.516975 10 H 3.344588 3.032304 2.134572 1.103937 2.184145 11 H 3.326451 3.859847 3.460395 2.177074 1.096706 12 H 2.120036 3.447571 3.946684 3.516976 2.234793 13 H 3.032309 3.344595 3.012485 2.184147 1.103937 14 H 3.859848 3.326454 2.151475 1.096706 2.177075 6 7 8 9 10 6 C 0.000000 7 H 2.117017 0.000000 8 H 3.399244 2.500112 0.000000 9 H 3.946683 4.308359 2.464282 0.000000 10 H 3.012481 4.333886 3.976700 2.693407 0.000000 11 H 2.151474 4.231541 4.945292 4.368523 2.390928 12 H 1.088626 2.464282 4.308358 5.034869 3.867616 13 H 2.134574 3.976705 4.333893 3.867617 3.060154 14 H 3.460396 4.945294 4.231544 2.469419 1.749724 11 12 13 14 11 H 0.000000 12 H 2.469418 0.000000 13 H 1.749724 2.693403 0.000000 14 H 2.624845 4.368524 2.390932 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265090 0.729769 0.092315 2 6 0 -1.265104 -0.729746 -0.092313 3 6 0 -0.120990 -1.428197 -0.058985 4 6 0 1.201784 -0.745981 0.202585 5 6 0 1.201799 0.745958 -0.202584 6 6 0 -0.120963 1.428199 0.058983 7 1 0 -2.221546 1.228611 0.230668 8 1 0 -2.221570 -1.228568 -0.230668 9 1 0 -0.119868 -2.512839 -0.152024 10 1 0 1.438295 -0.843699 1.276452 11 1 0 2.008801 1.272517 0.321103 12 1 0 -0.119821 2.512842 0.152015 13 1 0 1.438317 0.843676 -1.276450 14 1 0 2.008779 -1.272555 -0.321097 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0297463 5.0254098 2.6431243 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 218.1134233472 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\cyclohexadiene_B3LYP_02_opt_3001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001380 0.000000 -0.000002 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=17066706. 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) = -233.418609553 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 -0.001297870 -0.002753772 -0.001174338 2 6 -0.001297731 0.002753782 0.001174257 3 6 0.001764654 -0.000967189 -0.000031518 4 6 0.000699906 0.000863640 0.000501616 5 6 0.000699787 -0.000863466 -0.000501278 6 6 0.001764867 0.000967154 0.000031151 7 1 0.000189272 0.000498173 0.000197734 8 1 0.000189273 -0.000498206 -0.000197693 9 1 -0.000941891 0.000384212 -0.000529322 10 1 -0.000782203 0.000553509 -0.000210919 11 1 0.000368154 -0.000378704 0.000020068 12 1 -0.000941929 -0.000384197 0.000529510 13 1 -0.000782332 -0.000553586 0.000210892 14 1 0.000368044 0.000378651 -0.000020159 ------------------------------------------------------------------- Cartesian Forces: Max 0.002753782 RMS 0.000952806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002064095 RMS 0.000496675 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= 2.18D-01 DXNew= 5.0454D-01 6.5505D-01 Trust test= 1.05D+00 RLast= 2.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 7413195 trying DSYEV. Eigenvalues --- 0.00506 0.01272 0.01480 0.01642 0.01993 Eigenvalues --- 0.02064 0.02349 0.03715 0.03919 0.05403 Eigenvalues --- 0.05907 0.09467 0.09518 0.09752 0.12182 Eigenvalues --- 0.13969 0.15957 0.15996 0.15997 0.20854 Eigenvalues --- 0.21213 0.21999 0.28134 0.30912 0.31019 Eigenvalues --- 0.32235 0.32375 0.32876 0.33067 0.35133 Eigenvalues --- 0.35135 0.35175 0.35192 0.37448 0.53760 Eigenvalues --- 0.56288 RFO step: Lambda=-2.36279191D-04 EMin= 5.05913116D-03 Quartic linear search produced a step of 0.10570. Iteration 1 RMS(Cart)= 0.02035140 RMS(Int)= 0.00023683 Iteration 2 RMS(Cart)= 0.00026442 RMS(Int)= 0.00007416 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78006 -0.00206 0.00128 -0.00564 -0.00430 2.77576 R2 2.53388 0.00107 -0.00028 0.00240 0.00216 2.53604 R3 2.05520 0.00009 0.00007 0.00026 0.00033 2.05553 R4 2.53388 0.00107 -0.00028 0.00240 0.00216 2.53604 R5 2.05520 0.00009 0.00007 0.00026 0.00033 2.05553 R6 2.85566 0.00044 0.00188 0.00082 0.00267 2.85833 R7 2.05720 -0.00033 0.00035 -0.00109 -0.00075 2.05646 R8 2.92147 -0.00141 0.00107 -0.00661 -0.00562 2.91585 R9 2.08614 -0.00043 -0.00164 -0.00122 -0.00285 2.08328 R10 2.07247 0.00010 -0.00214 0.00064 -0.00150 2.07098 R11 2.85566 0.00044 0.00188 0.00082 0.00267 2.85833 R12 2.07247 0.00010 -0.00214 0.00064 -0.00150 2.07098 R13 2.08614 -0.00043 -0.00164 -0.00122 -0.00285 2.08328 R14 2.05720 -0.00033 0.00035 -0.00109 -0.00075 2.05646 A1 2.11023 -0.00006 0.00056 -0.00131 -0.00081 2.10941 A2 2.06123 0.00059 0.00205 0.00425 0.00630 2.06753 A3 2.11140 -0.00052 -0.00264 -0.00272 -0.00536 2.10604 A4 2.11023 -0.00006 0.00056 -0.00131 -0.00081 2.10941 A5 2.06123 0.00059 0.00205 0.00425 0.00630 2.06753 A6 2.11140 -0.00052 -0.00264 -0.00273 -0.00536 2.10604 A7 2.11302 0.00010 -0.00154 -0.00218 -0.00388 2.10914 A8 2.11501 -0.00108 -0.00226 -0.00561 -0.00782 2.10718 A9 2.05296 0.00099 0.00362 0.00776 0.01140 2.06436 A10 1.97178 -0.00007 -0.00071 -0.00596 -0.00697 1.96481 A11 1.89226 0.00000 0.00081 -0.00158 -0.00070 1.89156 A12 1.92271 0.00034 -0.00030 0.00655 0.00632 1.92903 A13 1.91810 -0.00010 0.00063 -0.00207 -0.00141 1.91669 A14 1.91581 -0.00041 0.00067 -0.00196 -0.00115 1.91465 A15 1.83832 0.00028 -0.00112 0.00585 0.00468 1.84301 A16 1.97177 -0.00007 -0.00071 -0.00596 -0.00697 1.96481 A17 1.91581 -0.00041 0.00067 -0.00196 -0.00115 1.91465 A18 1.91810 -0.00010 0.00063 -0.00207 -0.00141 1.91669 A19 1.92271 0.00034 -0.00030 0.00655 0.00633 1.92903 A20 1.89226 0.00000 0.00081 -0.00158 -0.00070 1.89156 A21 1.83832 0.00028 -0.00112 0.00585 0.00468 1.84301 A22 2.11302 0.00009 -0.00154 -0.00218 -0.00388 2.10914 A23 2.11501 -0.00108 -0.00226 -0.00561 -0.00782 2.10718 A24 2.05296 0.00099 0.00362 0.00776 0.01140 2.06436 D1 0.21025 -0.00020 0.00248 -0.00004 0.00244 0.21269 D2 -2.95857 -0.00002 -0.00060 0.00892 0.00832 -2.95025 D3 -2.95857 -0.00002 -0.00060 0.00892 0.00832 -2.95025 D4 0.15580 0.00017 -0.00368 0.01788 0.01420 0.16999 D5 0.02636 0.00010 -0.00005 0.00951 0.00943 0.03579 D6 3.09491 0.00021 -0.00422 0.00934 0.00523 3.10013 D7 -3.08722 -0.00011 0.00312 0.00018 0.00323 -3.08398 D8 -0.01867 0.00000 -0.00105 0.00001 -0.00097 -0.01964 D9 0.02637 0.00010 -0.00005 0.00951 0.00942 0.03579 D10 3.09492 0.00021 -0.00422 0.00934 0.00522 3.10014 D11 -3.08722 -0.00011 0.00312 0.00018 0.00323 -3.08398 D12 -0.01867 0.00000 -0.00105 0.00001 -0.00097 -0.01964 D13 -0.44854 -0.00024 -0.00418 -0.02729 -0.03145 -0.47999 D14 1.68183 -0.00042 -0.00327 -0.03497 -0.03827 1.64356 D15 -2.59812 0.00010 -0.00432 -0.02537 -0.02965 -2.62777 D16 2.76358 -0.00026 -0.00006 -0.02660 -0.02658 2.73700 D17 -1.38924 -0.00044 0.00085 -0.03428 -0.03340 -1.42264 D18 0.61400 0.00008 -0.00019 -0.02468 -0.02479 0.58922 D19 0.63027 0.00007 0.00632 0.03368 0.04000 0.67028 D20 2.78366 0.00015 0.00593 0.03649 0.04241 2.82607 D21 -1.48553 0.00019 0.00531 0.04125 0.04659 -1.43894 D22 -1.48553 0.00019 0.00531 0.04124 0.04659 -1.43894 D23 0.66786 0.00027 0.00492 0.04406 0.04900 0.71686 D24 2.68185 0.00031 0.00431 0.04881 0.05318 2.73503 D25 2.78367 0.00015 0.00593 0.03649 0.04241 2.82607 D26 -1.34613 0.00023 0.00553 0.03931 0.04481 -1.30131 D27 0.66786 0.00027 0.00492 0.04406 0.04899 0.71686 D28 -0.44854 -0.00024 -0.00418 -0.02729 -0.03145 -0.47999 D29 2.76359 -0.00026 -0.00006 -0.02660 -0.02659 2.73700 D30 -2.59811 0.00010 -0.00432 -0.02537 -0.02966 -2.62776 D31 0.61402 0.00008 -0.00019 -0.02468 -0.02479 0.58922 D32 1.68184 -0.00042 -0.00327 -0.03497 -0.03827 1.64356 D33 -1.38922 -0.00044 0.00085 -0.03429 -0.03341 -1.42264 Item Value Threshold Converged? Maximum Force 0.002064 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.066923 0.001800 NO RMS Displacement 0.020396 0.001200 NO Predicted change in Energy=-1.314293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.657129 1.483828 0.023357 2 6 0 -1.657147 0.029763 -0.184672 3 6 0 -0.511653 -0.669015 -0.161117 4 6 0 0.807318 0.013445 0.125960 5 6 0 0.807338 1.500084 -0.287271 6 6 0 -0.511617 2.182577 -0.000197 7 1 0 -2.609948 1.985489 0.177134 8 1 0 -2.609979 -0.471873 -0.338452 9 1 0 -0.517781 -1.751020 -0.277192 10 1 0 1.016696 -0.074629 1.204732 11 1 0 1.628302 2.023401 0.215907 12 1 0 -0.517719 3.264582 0.115876 13 1 0 1.016722 1.588155 -1.366041 14 1 0 1.628271 -0.509892 -0.377214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468871 0.000000 3 C 2.445584 1.342014 0.000000 4 C 2.871594 2.484019 1.512564 0.000000 5 C 2.484019 2.871595 2.541779 1.543002 0.000000 6 C 1.342014 2.445584 2.856129 2.541778 1.512564 7 H 1.087739 2.205356 3.400536 3.945793 3.482691 8 H 2.205356 1.087739 2.115014 3.482690 3.945794 9 H 3.442773 2.116105 1.088231 2.243158 3.510800 10 H 3.312669 3.015092 2.134172 1.102427 2.179363 11 H 3.335006 3.863836 3.459863 2.173022 1.095915 12 H 2.116105 3.442773 3.943342 3.510800 2.243158 13 H 3.015094 3.312672 2.980367 2.179364 1.102427 14 H 3.863836 3.335007 2.156685 1.095915 2.173022 6 7 8 9 10 6 C 0.000000 7 H 2.115014 0.000000 8 H 3.400536 2.510868 0.000000 9 H 3.943342 4.306399 2.453010 0.000000 10 H 2.980365 4.295648 3.961312 2.713117 0.000000 11 H 2.156685 4.238597 4.949417 4.369790 2.398659 12 H 1.088231 2.453010 4.306399 5.030981 3.832802 13 H 2.134172 3.961314 4.295651 3.832803 3.061654 14 H 3.459863 4.949417 4.238598 2.481117 1.751008 11 12 13 14 11 H 0.000000 12 H 2.481117 0.000000 13 H 1.751008 2.713116 0.000000 14 H 2.601801 4.369790 2.398661 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263888 0.728302 0.094784 2 6 0 -1.263898 -0.728285 -0.094784 3 6 0 -0.118400 -1.426701 -0.062368 4 6 0 1.200568 -0.740647 0.216028 5 6 0 1.200578 0.740630 -0.216027 6 6 0 -0.118380 1.426702 0.062367 7 1 0 -2.216710 1.231868 0.242187 8 1 0 -2.216727 -1.231837 -0.242187 9 1 0 -0.124522 -2.510091 -0.164709 10 1 0 1.409947 -0.815029 1.295830 11 1 0 2.021540 1.270292 0.280471 12 1 0 -0.124488 2.510093 0.164706 13 1 0 1.409961 0.815011 -1.295829 14 1 0 2.021523 -1.270321 -0.280468 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0416170 5.0269334 2.6531096 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 218.2661256308 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\cyclohexadiene_B3LYP_02_opt_3001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001350 0.000000 -0.000001 Ang= 0.15 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=17066706. 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) = -233.418799199 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 -0.000598383 -0.001280143 -0.000242971 2 6 -0.000598415 0.001280142 0.000242952 3 6 0.000972734 -0.000336345 0.000299227 4 6 -0.000491168 0.000206786 -0.000561597 5 6 -0.000491178 -0.000206814 0.000561595 6 6 0.000972732 0.000336355 -0.000299212 7 1 0.000010002 -0.000042529 0.000118299 8 1 0.000010044 0.000042546 -0.000118314 9 1 -0.000002462 0.000162423 -0.000297316 10 1 -0.000337486 0.000338660 0.000644604 11 1 0.000446784 0.000179187 0.000160028 12 1 -0.000002491 -0.000162393 0.000297365 13 1 -0.000337489 -0.000338715 -0.000644611 14 1 0.000446776 -0.000179161 -0.000160050 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280143 RMS 0.000479896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001025201 RMS 0.000246572 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= -1.90D-04 DEPred=-1.31D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.4853D-01 5.3826D-01 Trust test= 1.44D+00 RLast= 1.79D-01 DXMaxT set to 5.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01275 0.01474 0.01635 0.01986 Eigenvalues --- 0.02109 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05912 0.09307 0.09441 0.09774 0.12119 Eigenvalues --- 0.15940 0.15951 0.15998 0.16155 0.20718 Eigenvalues --- 0.21136 0.21999 0.28053 0.31007 0.31667 Eigenvalues --- 0.32375 0.32858 0.32876 0.34547 0.35135 Eigenvalues --- 0.35141 0.35175 0.35212 0.37839 0.53724 Eigenvalues --- 0.55685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.53931513D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85853 -0.85853 Iteration 1 RMS(Cart)= 0.03190337 RMS(Int)= 0.00055954 Iteration 2 RMS(Cart)= 0.00063209 RMS(Int)= 0.00017977 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77576 -0.00103 -0.00369 -0.00063 -0.00416 2.77160 R2 2.53604 0.00066 0.00185 0.00104 0.00298 2.53902 R3 2.05553 -0.00001 0.00028 -0.00017 0.00012 2.05564 R4 2.53604 0.00066 0.00185 0.00104 0.00298 2.53902 R5 2.05553 -0.00001 0.00028 -0.00017 0.00011 2.05564 R6 2.85833 -0.00039 0.00230 -0.00237 -0.00014 2.85819 R7 2.05646 -0.00013 -0.00064 0.00005 -0.00059 2.05587 R8 2.91585 -0.00050 -0.00483 -0.00039 -0.00538 2.91047 R9 2.08328 0.00054 -0.00245 0.00295 0.00050 2.08378 R10 2.07098 0.00049 -0.00128 0.00150 0.00021 2.07119 R11 2.85833 -0.00039 0.00230 -0.00237 -0.00014 2.85819 R12 2.07098 0.00049 -0.00128 0.00150 0.00021 2.07119 R13 2.08328 0.00054 -0.00245 0.00295 0.00050 2.08378 R14 2.05646 -0.00013 -0.00064 0.00005 -0.00059 2.05587 A1 2.10941 -0.00005 -0.00070 -0.00100 -0.00189 2.10753 A2 2.06753 0.00000 0.00541 -0.00070 0.00480 2.07233 A3 2.10604 0.00005 -0.00460 0.00157 -0.00294 2.10310 A4 2.10941 -0.00005 -0.00070 -0.00100 -0.00189 2.10753 A5 2.06753 0.00000 0.00541 -0.00070 0.00480 2.07233 A6 2.10604 0.00005 -0.00460 0.00157 -0.00294 2.10310 A7 2.10914 -0.00003 -0.00333 -0.00352 -0.00724 2.10189 A8 2.10718 -0.00004 -0.00672 0.00360 -0.00291 2.10427 A9 2.06436 0.00007 0.00979 0.00013 0.01011 2.07447 A10 1.96481 0.00004 -0.00598 -0.00398 -0.01071 1.95410 A11 1.89156 0.00004 -0.00060 -0.00022 -0.00068 1.89088 A12 1.92903 0.00000 0.00543 0.00082 0.00648 1.93551 A13 1.91669 -0.00017 -0.00121 -0.00167 -0.00280 1.91388 A14 1.91465 -0.00007 -0.00099 0.00307 0.00238 1.91704 A15 1.84301 0.00017 0.00402 0.00231 0.00622 1.84923 A16 1.96481 0.00004 -0.00598 -0.00398 -0.01071 1.95410 A17 1.91465 -0.00007 -0.00099 0.00308 0.00238 1.91704 A18 1.91669 -0.00017 -0.00121 -0.00168 -0.00281 1.91388 A19 1.92903 0.00000 0.00543 0.00082 0.00648 1.93552 A20 1.89156 0.00004 -0.00060 -0.00022 -0.00068 1.89088 A21 1.84301 0.00017 0.00402 0.00231 0.00622 1.84923 A22 2.10914 -0.00003 -0.00333 -0.00352 -0.00725 2.10189 A23 2.10718 -0.00004 -0.00672 0.00360 -0.00291 2.10427 A24 2.06436 0.00007 0.00979 0.00013 0.01011 2.07447 D1 0.21269 0.00007 0.00209 0.01999 0.02200 0.23469 D2 -2.95025 0.00008 0.00714 0.01339 0.02050 -2.92975 D3 -2.95025 0.00008 0.00714 0.01339 0.02050 -2.92975 D4 0.16999 0.00009 0.01219 0.00678 0.01900 0.18899 D5 0.03579 -0.00006 0.00809 -0.00718 0.00090 0.03668 D6 3.10013 0.00002 0.00449 -0.00396 0.00059 3.10073 D7 -3.08398 -0.00007 0.00277 -0.00040 0.00233 -3.08166 D8 -0.01964 0.00002 -0.00083 0.00282 0.00203 -0.01761 D9 0.03579 -0.00006 0.00809 -0.00719 0.00089 0.03668 D10 3.10014 0.00002 0.00448 -0.00396 0.00059 3.10073 D11 -3.08398 -0.00007 0.00278 -0.00041 0.00233 -3.08166 D12 -0.01964 0.00002 -0.00083 0.00281 0.00202 -0.01761 D13 -0.47999 -0.00007 -0.02700 -0.01542 -0.04232 -0.52231 D14 1.64356 -0.00023 -0.03286 -0.02026 -0.05313 1.59043 D15 -2.62777 0.00000 -0.02546 -0.01717 -0.04249 -2.67025 D16 2.73700 -0.00014 -0.02282 -0.01872 -0.04147 2.69552 D17 -1.42264 -0.00030 -0.02868 -0.02356 -0.05229 -1.47493 D18 0.58922 -0.00008 -0.02128 -0.02047 -0.04164 0.54758 D19 0.67028 0.00012 0.03434 0.02667 0.06097 0.73125 D20 2.82607 0.00010 0.03641 0.02719 0.06354 2.88961 D21 -1.43894 0.00017 0.04000 0.03078 0.07081 -1.36813 D22 -1.43894 0.00017 0.04000 0.03078 0.07081 -1.36813 D23 0.71686 0.00014 0.04206 0.03130 0.07337 0.79023 D24 2.73503 0.00021 0.04565 0.03488 0.08065 2.81568 D25 2.82607 0.00010 0.03641 0.02719 0.06353 2.88961 D26 -1.30131 0.00007 0.03847 0.02771 0.06610 -1.23521 D27 0.71686 0.00014 0.04206 0.03130 0.07337 0.79023 D28 -0.47999 -0.00007 -0.02700 -0.01542 -0.04232 -0.52231 D29 2.73700 -0.00014 -0.02282 -0.01872 -0.04148 2.69552 D30 -2.62776 0.00000 -0.02546 -0.01717 -0.04249 -2.67026 D31 0.58922 -0.00008 -0.02129 -0.02047 -0.04165 0.54757 D32 1.64356 -0.00023 -0.03286 -0.02026 -0.05314 1.59042 D33 -1.42264 -0.00030 -0.02869 -0.02356 -0.05229 -1.47493 Item Value Threshold Converged? Maximum Force 0.001025 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.105456 0.001800 NO RMS Displacement 0.032026 0.001200 NO Predicted change in Energy=-9.218523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.651371 1.480729 0.036391 2 6 0 -1.651389 0.032862 -0.197708 3 6 0 -0.504674 -0.666939 -0.173912 4 6 0 0.805352 0.019680 0.142333 5 6 0 0.805371 1.493849 -0.303643 6 6 0 -0.504639 2.180502 0.012599 7 1 0 -2.600941 1.982657 0.208710 8 1 0 -2.600970 -0.469042 -0.370030 9 1 0 -0.512288 -1.746247 -0.310292 10 1 0 0.973824 -0.038660 1.230515 11 1 0 1.645905 2.022736 0.160102 12 1 0 -0.512225 3.259810 0.148981 13 1 0 0.973845 1.552185 -1.391824 14 1 0 1.645873 -0.509227 -0.321411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466670 0.000000 3 C 2.443690 1.343593 0.000000 4 C 2.860311 2.480198 1.512490 0.000000 5 C 2.480197 2.860310 2.530229 1.540152 0.000000 6 C 1.343593 2.443690 2.853543 2.530228 1.512490 7 H 1.087799 2.206473 3.400161 3.931986 3.479138 8 H 2.206473 1.087800 2.114730 3.479138 3.931986 9 H 3.439633 2.115528 1.087917 2.249343 3.497784 10 H 3.259773 2.989428 2.133800 1.102690 2.174995 11 H 3.343816 3.867786 3.459900 2.172343 1.096028 12 H 2.115528 3.439633 3.940009 3.497784 2.249343 13 H 2.989426 3.259771 2.931526 2.174994 1.102690 14 H 3.867786 3.343815 2.161362 1.096028 2.172343 6 7 8 9 10 6 C 0.000000 7 H 2.114730 0.000000 8 H 3.400161 2.519081 0.000000 9 H 3.940010 4.305411 2.448963 0.000000 10 H 2.931527 4.231873 3.940321 2.738333 0.000000 11 H 2.161362 4.247313 4.952368 4.368558 2.418022 12 H 1.087917 2.448963 4.305411 5.027081 3.775972 13 H 2.133800 3.940318 4.231870 3.775971 3.067157 14 H 3.459900 4.952368 4.247312 2.487569 1.755437 11 12 13 14 11 H 0.000000 12 H 2.487570 0.000000 13 H 1.755437 2.738333 0.000000 14 H 2.577342 4.368558 2.418021 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260585 0.726069 0.102949 2 6 0 -1.260581 -0.726076 -0.102950 3 6 0 -0.113855 -1.425265 -0.065551 4 6 0 1.196161 -0.732605 0.237280 5 6 0 1.196157 0.732612 -0.237280 6 6 0 -0.113864 1.425264 0.065552 7 1 0 -2.210162 1.231238 0.265476 8 1 0 -2.210155 -1.231252 -0.265477 9 1 0 -0.121452 -2.507021 -0.180916 10 1 0 1.364635 -0.769771 1.326390 11 1 0 2.036683 1.270430 0.216091 12 1 0 -0.121467 2.507020 0.180919 13 1 0 1.364628 0.769778 -1.326390 14 1 0 2.036690 -1.270418 -0.216093 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0530019 5.0397249 2.6714089 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 218.5273024474 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\cyclohexadiene_B3LYP_02_opt_3001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002188 0.000000 -0.000005 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=17066706. 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) = -233.418898417 A.U. after 10 cycles NFock= 10 Conv=0.66D-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 0.000204757 0.000505485 -0.000098259 2 6 0.000204703 -0.000505529 0.000098257 3 6 -0.000403414 0.000268347 0.000301470 4 6 -0.000397091 -0.000136239 -0.000848706 5 6 -0.000397000 0.000136128 0.000848645 6 6 -0.000403517 -0.000268266 -0.000301493 7 1 -0.000149404 -0.000379261 0.000095549 8 1 -0.000149371 0.000379273 -0.000095506 9 1 0.000467337 0.000026957 -0.000109166 10 1 0.000125838 0.000197863 0.000521370 11 1 0.000151994 0.000226717 0.000068670 12 1 0.000467352 -0.000026948 0.000109132 13 1 0.000125835 -0.000197846 -0.000521332 14 1 0.000151981 -0.000226683 -0.000068633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848706 RMS 0.000333919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522597 RMS 0.000191259 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= -9.92D-05 DEPred=-9.22D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 9.0524D-01 8.0086D-01 Trust test= 1.08D+00 RLast= 2.67D-01 DXMaxT set to 8.01D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01456 0.01631 0.01982 Eigenvalues --- 0.02106 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05993 0.09112 0.09333 0.09742 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17846 0.20517 Eigenvalues --- 0.21006 0.21999 0.27905 0.30983 0.31600 Eigenvalues --- 0.32375 0.32876 0.32909 0.35090 0.35135 Eigenvalues --- 0.35175 0.35180 0.35470 0.37388 0.53665 Eigenvalues --- 0.55670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.68324882D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19932 -0.49624 0.29691 Iteration 1 RMS(Cart)= 0.00256957 RMS(Int)= 0.00004285 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00004242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77160 0.00008 0.00045 -0.00012 0.00028 2.77188 R2 2.53902 -0.00007 -0.00005 -0.00014 -0.00021 2.53881 R3 2.05564 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R4 2.53902 -0.00007 -0.00005 -0.00014 -0.00021 2.53881 R5 2.05564 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R6 2.85819 -0.00025 -0.00082 0.00045 -0.00035 2.85784 R7 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R8 2.91047 -0.00015 0.00060 -0.00131 -0.00067 2.90980 R9 2.08378 0.00052 0.00095 0.00042 0.00137 2.08515 R10 2.07119 0.00026 0.00049 -0.00001 0.00048 2.07167 R11 2.85819 -0.00025 -0.00082 0.00045 -0.00035 2.85784 R12 2.07119 0.00026 0.00049 -0.00001 0.00048 2.07167 R13 2.08378 0.00052 0.00095 0.00042 0.00137 2.08515 R14 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 A1 2.10753 -0.00004 -0.00013 -0.00017 -0.00028 2.10725 A2 2.07233 -0.00038 -0.00091 -0.00132 -0.00225 2.07008 A3 2.10310 0.00043 0.00100 0.00160 0.00259 2.10569 A4 2.10753 -0.00004 -0.00013 -0.00017 -0.00028 2.10725 A5 2.07233 -0.00038 -0.00091 -0.00132 -0.00225 2.07008 A6 2.10310 0.00043 0.00100 0.00160 0.00259 2.10569 A7 2.10189 0.00001 -0.00029 0.00034 0.00014 2.10203 A8 2.10427 0.00045 0.00174 0.00100 0.00270 2.10697 A9 2.07447 -0.00046 -0.00137 -0.00104 -0.00246 2.07201 A10 1.95410 0.00005 -0.00007 -0.00014 -0.00002 1.95407 A11 1.89088 0.00009 0.00007 0.00109 0.00113 1.89202 A12 1.93551 -0.00006 -0.00059 0.00047 -0.00018 1.93534 A13 1.91388 -0.00018 -0.00014 -0.00205 -0.00221 1.91167 A14 1.91704 0.00008 0.00082 0.00043 0.00118 1.91822 A15 1.84923 0.00003 -0.00015 0.00017 0.00005 1.84928 A16 1.95410 0.00005 -0.00007 -0.00014 -0.00002 1.95407 A17 1.91704 0.00008 0.00082 0.00043 0.00118 1.91822 A18 1.91388 -0.00018 -0.00014 -0.00205 -0.00221 1.91167 A19 1.93552 -0.00006 -0.00059 0.00047 -0.00018 1.93534 A20 1.89088 0.00009 0.00007 0.00109 0.00113 1.89202 A21 1.84923 0.00003 -0.00015 0.00017 0.00005 1.84928 A22 2.10189 0.00001 -0.00029 0.00034 0.00014 2.10203 A23 2.10427 0.00045 0.00174 0.00101 0.00270 2.10697 A24 2.07447 -0.00046 -0.00137 -0.00104 -0.00246 2.07201 D1 0.23469 0.00002 0.00366 -0.00206 0.00163 0.23632 D2 -2.92975 0.00006 0.00162 0.00336 0.00498 -2.92477 D3 -2.92975 0.00006 0.00162 0.00336 0.00498 -2.92477 D4 0.18899 0.00010 -0.00043 0.00879 0.00834 0.19733 D5 0.03668 -0.00003 -0.00262 0.00148 -0.00114 0.03555 D6 3.10073 0.00001 -0.00143 0.00610 0.00466 3.10539 D7 -3.08166 -0.00006 -0.00050 -0.00400 -0.00450 -3.08615 D8 -0.01761 -0.00002 0.00069 0.00062 0.00130 -0.01631 D9 0.03668 -0.00003 -0.00262 0.00148 -0.00113 0.03555 D10 3.10073 0.00001 -0.00143 0.00610 0.00466 3.10539 D11 -3.08166 -0.00006 -0.00050 -0.00400 -0.00450 -3.08615 D12 -0.01761 -0.00002 0.00069 0.00062 0.00130 -0.01631 D13 -0.52231 0.00006 0.00090 -0.00071 0.00017 -0.52213 D14 1.59043 -0.00009 0.00077 -0.00263 -0.00184 1.58858 D15 -2.67025 -0.00004 0.00034 -0.00152 -0.00122 -2.67147 D16 2.69552 -0.00003 -0.00037 -0.00535 -0.00574 2.68979 D17 -1.47493 -0.00017 -0.00050 -0.00726 -0.00775 -1.48268 D18 0.54758 -0.00012 -0.00094 -0.00616 -0.00712 0.54045 D19 0.73125 -0.00003 0.00028 0.00000 0.00030 0.73155 D20 2.88961 -0.00002 0.00007 0.00083 0.00092 2.89053 D21 -1.36813 -0.00005 0.00028 0.00011 0.00038 -1.36775 D22 -1.36813 -0.00005 0.00028 0.00010 0.00038 -1.36775 D23 0.79023 -0.00004 0.00008 0.00093 0.00100 0.79123 D24 2.81568 -0.00007 0.00029 0.00021 0.00047 2.81614 D25 2.88961 -0.00002 0.00007 0.00082 0.00092 2.89053 D26 -1.23521 -0.00001 -0.00013 0.00165 0.00153 -1.23368 D27 0.79023 -0.00004 0.00008 0.00093 0.00100 0.79123 D28 -0.52231 0.00006 0.00090 -0.00071 0.00017 -0.52213 D29 2.69552 -0.00003 -0.00037 -0.00535 -0.00573 2.68979 D30 -2.67026 -0.00004 0.00034 -0.00152 -0.00121 -2.67147 D31 0.54757 -0.00012 -0.00094 -0.00616 -0.00712 0.54045 D32 1.59042 -0.00009 0.00077 -0.00262 -0.00184 1.58858 D33 -1.47493 -0.00017 -0.00050 -0.00726 -0.00775 -1.48268 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.007309 0.001800 NO RMS Displacement 0.002572 0.001200 NO Predicted change in Energy=-7.165606D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.651713 1.480819 0.036298 2 6 0 -1.651731 0.032772 -0.197615 3 6 0 -0.505034 -0.666803 -0.172726 4 6 0 0.804768 0.020070 0.143008 5 6 0 0.804787 1.493460 -0.304318 6 6 0 -0.504998 2.180366 0.011412 7 1 0 -2.602038 1.979983 0.212219 8 1 0 -2.602068 -0.466368 -0.373538 9 1 0 -0.509031 -1.745619 -0.312944 10 1 0 0.973242 -0.034792 1.232104 11 1 0 1.645613 2.023831 0.157798 12 1 0 -0.508969 3.259182 0.151632 13 1 0 0.973265 1.548317 -1.393413 14 1 0 1.645582 -0.510323 -0.319106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466818 0.000000 3 C 2.443532 1.343480 0.000000 4 C 2.859978 2.480034 1.512304 0.000000 5 C 2.480034 2.859978 2.529760 1.539798 0.000000 6 C 1.343480 2.443532 2.853118 2.529760 1.512304 7 H 1.087764 2.205148 3.398689 3.930951 3.479939 8 H 2.205148 1.087764 2.116141 3.479939 3.930951 9 H 3.440581 2.117011 1.087897 2.247580 3.495401 10 H 3.258438 2.989840 2.135013 1.103414 2.173597 11 H 3.343947 3.868218 3.460353 2.173086 1.096282 12 H 2.117011 3.440581 3.939363 3.495401 2.247581 13 H 2.989839 3.258437 2.929540 2.173596 1.103414 14 H 3.868218 3.343947 2.161264 1.096282 2.173085 6 7 8 9 10 6 C 0.000000 7 H 2.116141 0.000000 8 H 3.398690 2.515501 0.000000 9 H 3.939363 4.305414 2.453764 0.000000 10 H 2.929541 4.228725 3.942992 2.740663 0.000000 11 H 2.161264 4.248226 4.952394 4.367247 2.417467 12 H 1.087897 2.453764 4.305414 5.026317 3.770230 13 H 2.135013 3.942991 4.228724 3.770230 3.065872 14 H 3.460353 4.952394 4.248226 2.483617 1.756252 11 12 13 14 11 H 0.000000 12 H 2.483617 0.000000 13 H 1.756252 2.740664 0.000000 14 H 2.578638 4.367247 2.417467 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260633 0.726155 0.102892 2 6 0 -1.260632 -0.726157 -0.102892 3 6 0 -0.113925 -1.425103 -0.064442 4 6 0 1.195867 -0.732218 0.237909 5 6 0 1.195866 0.732220 -0.237909 6 6 0 -0.113928 1.425103 0.064442 7 1 0 -2.210965 1.228624 0.269101 8 1 0 -2.210963 -1.228628 -0.269100 9 1 0 -0.117909 -2.506435 -0.183711 10 1 0 1.364344 -0.765945 1.327863 11 1 0 2.036686 1.271465 0.213832 12 1 0 -0.117913 2.506435 0.183712 13 1 0 1.364342 0.765947 -1.327863 14 1 0 2.036688 -1.271462 -0.213833 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546208 5.0394500 2.6722154 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 218.5393561293 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\cyclohexadiene_B3LYP_02_opt_3001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000163 0.000000 0.000001 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418910098 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 0.000163405 0.000292605 0.000133466 2 6 0.000163376 -0.000292601 -0.000133453 3 6 -0.000189150 0.000105117 0.000033419 4 6 -0.000103480 0.000002171 -0.000037112 5 6 -0.000103461 -0.000002203 0.000037044 6 6 -0.000189193 -0.000105132 -0.000033322 7 1 -0.000051968 -0.000110424 0.000009866 8 1 -0.000051959 0.000110437 -0.000009882 9 1 0.000148671 0.000002298 0.000011607 10 1 0.000015117 -0.000014409 0.000132875 11 1 0.000017403 0.000077460 0.000018162 12 1 0.000148674 -0.000002293 -0.000011643 13 1 0.000015144 0.000014421 -0.000132880 14 1 0.000017421 -0.000077446 -0.000018148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292605 RMS 0.000109571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151532 RMS 0.000064227 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= -1.17D-05 DEPred=-7.17D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.3469D+00 7.2646D-02 Trust test= 1.63D+00 RLast= 2.42D-02 DXMaxT set to 8.01D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01278 0.01330 0.01634 0.01980 Eigenvalues --- 0.02211 0.02345 0.03810 0.04206 0.05462 Eigenvalues --- 0.06009 0.09203 0.09330 0.09686 0.12030 Eigenvalues --- 0.12760 0.15956 0.15981 0.15998 0.20519 Eigenvalues --- 0.20955 0.21999 0.28090 0.30983 0.31635 Eigenvalues --- 0.32375 0.32407 0.32876 0.33342 0.35135 Eigenvalues --- 0.35136 0.35175 0.35213 0.37307 0.53663 Eigenvalues --- 0.56022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.25290164D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13208 0.02339 -0.33504 0.17957 Iteration 1 RMS(Cart)= 0.00225286 RMS(Int)= 0.00002041 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00002028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77188 0.00015 0.00016 0.00036 0.00050 2.77238 R2 2.53881 -0.00012 0.00005 -0.00028 -0.00024 2.53857 R3 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R4 2.53881 -0.00012 0.00005 -0.00028 -0.00024 2.53857 R5 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R6 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R7 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05579 R8 2.90980 0.00005 0.00008 -0.00020 -0.00009 2.90971 R9 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R10 2.07167 0.00006 0.00037 -0.00019 0.00017 2.07185 R11 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R12 2.07167 0.00006 0.00037 -0.00019 0.00017 2.07185 R13 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R14 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05579 A1 2.10725 -0.00001 -0.00018 -0.00014 -0.00032 2.10693 A2 2.07008 -0.00012 -0.00068 -0.00027 -0.00095 2.06913 A3 2.10569 0.00013 0.00085 0.00041 0.00126 2.10695 A4 2.10725 -0.00001 -0.00018 -0.00014 -0.00032 2.10693 A5 2.07008 -0.00012 -0.00068 -0.00027 -0.00095 2.06913 A6 2.10569 0.00013 0.00085 0.00041 0.00126 2.10695 A7 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10166 A8 2.10697 0.00015 0.00131 0.00015 0.00144 2.10840 A9 2.07201 -0.00015 -0.00080 -0.00015 -0.00097 2.07104 A10 1.95407 -0.00001 -0.00042 -0.00037 -0.00070 1.95338 A11 1.89202 0.00001 0.00017 0.00029 0.00044 1.89246 A12 1.93534 -0.00005 -0.00015 -0.00022 -0.00039 1.93495 A13 1.91167 0.00001 -0.00047 0.00052 0.00003 1.91171 A14 1.91822 0.00003 0.00073 -0.00018 0.00053 1.91875 A15 1.84928 -0.00001 0.00013 -0.00001 0.00014 1.84942 A16 1.95407 -0.00001 -0.00042 -0.00037 -0.00070 1.95338 A17 1.91822 0.00003 0.00073 -0.00018 0.00053 1.91875 A18 1.91167 0.00001 -0.00047 0.00052 0.00003 1.91171 A19 1.93534 -0.00005 -0.00015 -0.00022 -0.00039 1.93495 A20 1.89202 0.00001 0.00017 0.00029 0.00044 1.89246 A21 1.84928 -0.00001 0.00013 -0.00001 0.00014 1.84942 A22 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10166 A23 2.10697 0.00015 0.00131 0.00015 0.00144 2.10840 A24 2.07201 -0.00015 -0.00080 -0.00015 -0.00097 2.07104 D1 0.23632 0.00007 0.00320 0.00064 0.00385 0.24017 D2 -2.92477 0.00004 0.00235 0.00085 0.00321 -2.92156 D3 -2.92477 0.00004 0.00235 0.00085 0.00321 -2.92156 D4 0.19733 0.00001 0.00151 0.00107 0.00257 0.19990 D5 0.03555 -0.00003 -0.00170 -0.00006 -0.00176 0.03379 D6 3.10539 -0.00003 -0.00023 0.00000 -0.00023 3.10516 D7 -3.08615 0.00000 -0.00081 -0.00027 -0.00108 -3.08723 D8 -0.01631 0.00000 0.00066 -0.00021 0.00045 -0.01586 D9 0.03555 -0.00003 -0.00170 -0.00006 -0.00176 0.03379 D10 3.10539 -0.00003 -0.00023 0.00000 -0.00023 3.10516 D11 -3.08615 0.00000 -0.00081 -0.00027 -0.00108 -3.08723 D12 -0.01631 0.00000 0.00066 -0.00021 0.00045 -0.01586 D13 -0.52213 -0.00001 -0.00091 -0.00101 -0.00192 -0.52405 D14 1.58858 0.00001 -0.00163 -0.00039 -0.00202 1.58657 D15 -2.67147 -0.00002 -0.00144 -0.00036 -0.00181 -2.67328 D16 2.68979 -0.00002 -0.00243 -0.00108 -0.00351 2.68628 D17 -1.48268 0.00000 -0.00315 -0.00046 -0.00361 -1.48629 D18 0.54045 -0.00003 -0.00296 -0.00043 -0.00341 0.53705 D19 0.73155 0.00005 0.00234 0.00139 0.00374 0.73529 D20 2.89053 0.00001 0.00238 0.00073 0.00312 2.89365 D21 -1.36775 0.00003 0.00269 0.00091 0.00361 -1.36414 D22 -1.36775 0.00003 0.00269 0.00091 0.00361 -1.36414 D23 0.79123 -0.00001 0.00274 0.00025 0.00299 0.79422 D24 2.81614 0.00001 0.00305 0.00044 0.00348 2.81962 D25 2.89053 0.00001 0.00238 0.00073 0.00312 2.89365 D26 -1.23368 -0.00003 0.00243 0.00007 0.00251 -1.23117 D27 0.79123 -0.00001 0.00274 0.00025 0.00299 0.79422 D28 -0.52213 -0.00001 -0.00091 -0.00101 -0.00192 -0.52405 D29 2.68979 -0.00002 -0.00243 -0.00108 -0.00351 2.68628 D30 -2.67147 -0.00002 -0.00144 -0.00036 -0.00181 -2.67328 D31 0.54045 -0.00003 -0.00296 -0.00043 -0.00341 0.53705 D32 1.58858 0.00001 -0.00163 -0.00039 -0.00202 1.58656 D33 -1.48268 0.00000 -0.00315 -0.00046 -0.00361 -1.48629 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006510 0.001800 NO RMS Displacement 0.002254 0.001200 NO Predicted change in Energy=-1.717847D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.651359 1.480744 0.037587 2 6 0 -1.651377 0.032848 -0.198903 3 6 0 -0.504837 -0.666705 -0.172979 4 6 0 0.804282 0.020485 0.144288 5 6 0 0.804302 1.493045 -0.305598 6 6 0 -0.504802 2.180267 0.011665 7 1 0 -2.602051 1.978494 0.215487 8 1 0 -2.602081 -0.464879 -0.376806 9 1 0 -0.507026 -1.745314 -0.314683 10 1 0 0.971014 -0.032440 1.234038 11 1 0 1.645784 2.024445 0.154353 12 1 0 -0.506964 3.258876 0.153370 13 1 0 0.971037 1.545965 -1.395348 14 1 0 1.645753 -0.510936 -0.315661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467082 0.000000 3 C 2.443437 1.343354 0.000000 4 C 2.859006 2.479556 1.512178 0.000000 5 C 2.479556 2.859006 2.529022 1.539750 0.000000 6 C 1.343354 2.443437 2.852954 2.529022 1.512178 7 H 1.087759 2.204777 3.397983 3.929628 3.480005 8 H 2.204777 1.087759 2.116769 3.480005 3.929628 9 H 3.441081 2.117735 1.087880 2.246827 3.493799 10 H 3.255467 2.989067 2.135445 1.103701 2.173793 11 H 3.343711 3.868142 3.460435 2.173495 1.096374 12 H 2.117735 3.441081 3.939124 3.493799 2.246827 13 H 2.989067 3.255466 2.927166 2.173793 1.103701 14 H 3.868142 3.343711 2.160940 1.096374 2.173495 6 7 8 9 10 6 C 0.000000 7 H 2.116769 0.000000 8 H 3.397983 2.514136 0.000000 9 H 3.939124 4.305457 2.456141 0.000000 10 H 2.927167 4.224701 3.943201 2.741729 0.000000 11 H 2.160940 4.248524 4.952093 4.366425 2.419052 12 H 1.087880 2.456141 4.305457 5.026032 3.766302 13 H 2.135445 3.943201 4.224701 3.766302 3.066763 14 H 3.460435 4.952093 4.248524 2.481562 1.756645 11 12 13 14 11 H 0.000000 12 H 2.481562 0.000000 13 H 1.756645 2.741729 0.000000 14 H 2.578579 4.366425 2.419051 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260294 0.726136 0.103955 2 6 0 -1.260293 -0.726139 -0.103955 3 6 0 -0.113743 -1.425029 -0.064250 4 6 0 1.195367 -0.731702 0.239410 5 6 0 1.195366 0.731705 -0.239410 6 6 0 -0.113747 1.425029 0.064250 7 1 0 -2.210993 1.227283 0.272012 8 1 0 -2.210990 -1.227288 -0.272012 9 1 0 -0.115918 -2.506222 -0.184670 10 1 0 1.362101 -0.763138 1.329991 11 1 0 2.036842 1.272078 0.209978 12 1 0 -0.115924 2.506221 0.184670 13 1 0 1.362099 0.763141 -1.329991 14 1 0 2.036845 -1.272074 -0.209978 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548313 5.0408595 2.6736282 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 218.5574875116 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\cyclohexadiene_B3LYP_02_opt_3001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000134 0.000000 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418911806 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 0.000030011 0.000092132 0.000009679 2 6 0.000030016 -0.000092131 -0.000009677 3 6 -0.000053544 -0.000003584 -0.000023875 4 6 0.000044891 0.000043565 0.000053883 5 6 0.000044895 -0.000043564 -0.000053886 6 6 -0.000053547 0.000003570 0.000023877 7 1 -0.000004057 -0.000007425 0.000002029 8 1 -0.000004059 0.000007425 -0.000002027 9 1 0.000000015 -0.000007519 0.000005680 10 1 -0.000010253 0.000001070 -0.000034094 11 1 -0.000007065 0.000006366 -0.000006014 12 1 0.000000018 0.000007522 -0.000005688 13 1 -0.000010253 -0.000001058 0.000034095 14 1 -0.000007067 -0.000006370 0.000006018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092132 RMS 0.000031855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070811 RMS 0.000014025 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= -1.71D-06 DEPred=-1.72D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 1.3469D+00 4.8157D-02 Trust test= 9.95D-01 RLast= 1.61D-02 DXMaxT set to 8.01D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01278 0.01334 0.01635 0.01975 Eigenvalues --- 0.02227 0.02346 0.03814 0.04226 0.05462 Eigenvalues --- 0.06001 0.09005 0.09325 0.09589 0.12025 Eigenvalues --- 0.12277 0.15958 0.15990 0.15998 0.20509 Eigenvalues --- 0.20941 0.21999 0.28074 0.30980 0.31664 Eigenvalues --- 0.32375 0.32876 0.32973 0.33242 0.35135 Eigenvalues --- 0.35135 0.35175 0.35214 0.38154 0.53659 Eigenvalues --- 0.55701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.67631806D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25444 -0.28533 0.01546 0.05135 -0.03592 Iteration 1 RMS(Cart)= 0.00077609 RMS(Int)= 0.00000658 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R2 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R3 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R4 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R5 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R6 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R7 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R8 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R9 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R10 2.07185 0.00000 -0.00003 0.00002 -0.00001 2.07184 R11 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R12 2.07185 0.00000 -0.00003 0.00002 -0.00001 2.07184 R13 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R14 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 A1 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A2 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A3 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A4 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A5 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A6 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A7 2.10166 -0.00001 -0.00013 -0.00006 -0.00020 2.10146 A8 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A9 2.07104 0.00000 0.00008 0.00002 0.00011 2.07114 A10 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A11 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A12 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A13 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A14 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A15 1.84942 0.00000 0.00011 0.00000 0.00010 1.84952 A16 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A17 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A18 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A19 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A20 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A21 1.84942 0.00000 0.00011 0.00000 0.00010 1.84952 A22 2.10166 -0.00001 -0.00013 -0.00006 -0.00020 2.10146 A23 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A24 2.07104 0.00000 0.00008 0.00002 0.00011 2.07114 D1 0.24017 0.00000 0.00068 -0.00005 0.00062 0.24079 D2 -2.92156 0.00000 0.00065 0.00001 0.00065 -2.92091 D3 -2.92156 0.00000 0.00065 0.00001 0.00065 -2.92091 D4 0.19990 0.00000 0.00061 0.00007 0.00068 0.20058 D5 0.03379 0.00000 -0.00009 0.00005 -0.00003 0.03376 D6 3.10516 -0.00001 -0.00002 -0.00009 -0.00012 3.10504 D7 -3.08723 0.00000 -0.00005 -0.00001 -0.00006 -3.08729 D8 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D9 0.03379 0.00000 -0.00009 0.00006 -0.00003 0.03376 D10 3.10516 -0.00001 -0.00002 -0.00009 -0.00012 3.10504 D11 -3.08723 0.00000 -0.00005 0.00000 -0.00006 -3.08729 D12 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D13 -0.52405 0.00000 -0.00097 -0.00008 -0.00104 -0.52510 D14 1.58657 0.00000 -0.00101 -0.00020 -0.00121 1.58536 D15 -2.67328 -0.00001 -0.00083 -0.00023 -0.00106 -2.67434 D16 2.68628 0.00000 -0.00103 0.00007 -0.00096 2.68532 D17 -1.48629 0.00000 -0.00107 -0.00005 -0.00113 -1.48742 D18 0.53705 0.00000 -0.00089 -0.00008 -0.00097 0.53607 D19 0.73529 0.00001 0.00144 0.00011 0.00154 0.73683 D20 2.89365 0.00000 0.00131 0.00017 0.00147 2.89512 D21 -1.36414 0.00001 0.00149 0.00019 0.00168 -1.36246 D22 -1.36414 0.00001 0.00149 0.00019 0.00168 -1.36246 D23 0.79422 0.00000 0.00136 0.00025 0.00161 0.79583 D24 2.81962 0.00000 0.00154 0.00027 0.00181 2.82143 D25 2.89365 0.00000 0.00131 0.00017 0.00147 2.89512 D26 -1.23117 0.00000 0.00118 0.00023 0.00140 -1.22977 D27 0.79422 0.00000 0.00136 0.00025 0.00161 0.79583 D28 -0.52405 0.00000 -0.00097 -0.00008 -0.00104 -0.52510 D29 2.68628 0.00000 -0.00103 0.00007 -0.00096 2.68532 D30 -2.67328 -0.00001 -0.00083 -0.00023 -0.00106 -2.67434 D31 0.53705 0.00000 -0.00089 -0.00008 -0.00097 0.53607 D32 1.58656 0.00000 -0.00101 -0.00020 -0.00121 1.58536 D33 -1.48629 0.00000 -0.00107 -0.00005 -0.00113 -1.48742 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002600 0.001800 NO RMS Displacement 0.000776 0.001200 YES Predicted change in Energy=-5.123574D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.651207 1.480745 0.037943 2 6 0 -1.651225 0.032846 -0.199259 3 6 0 -0.504702 -0.666702 -0.173303 4 6 0 0.804234 0.020657 0.144707 5 6 0 0.804253 1.492873 -0.306017 6 6 0 -0.504667 2.180264 0.011989 7 1 0 -2.601901 1.978298 0.216394 8 1 0 -2.601931 -0.464682 -0.377713 9 1 0 -0.506750 -1.745267 -0.315399 10 1 0 0.970029 -0.031563 1.234581 11 1 0 1.646104 2.024513 0.152978 12 1 0 -0.506687 3.258829 0.154086 13 1 0 0.970052 1.545089 -1.395891 14 1 0 1.646073 -0.511004 -0.314285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858749 2.479464 1.512252 0.000000 5 C 2.479464 2.858749 2.528782 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528782 1.512252 7 H 1.087760 2.204843 3.397959 3.929282 3.480005 8 H 2.204843 1.087760 2.116828 3.480005 3.929282 9 H 3.441190 2.117781 1.087887 2.246967 3.493475 10 H 3.254212 2.988481 2.135502 1.103649 2.173667 11 H 3.343827 3.868227 3.460500 2.173534 1.096371 12 H 2.117781 3.441190 3.939160 3.493475 2.246967 13 H 2.988481 3.254212 2.926028 2.173667 1.103649 14 H 3.868227 3.343826 2.161007 1.096371 2.173534 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514183 0.000000 9 H 3.939160 4.305508 2.456331 0.000000 10 H 2.926028 4.223142 3.942839 2.742279 0.000000 11 H 2.161007 4.248729 4.952123 4.366394 2.419585 12 H 1.087887 2.456331 4.305508 5.026072 3.764950 13 H 2.135502 3.942839 4.223142 3.764950 3.066792 14 H 3.460500 4.952123 4.248729 2.481542 1.756669 11 12 13 14 11 H 0.000000 12 H 2.481542 0.000000 13 H 1.756669 2.742279 0.000000 14 H 2.578213 4.366394 2.419585 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260196 0.726164 0.104181 2 6 0 -1.260195 -0.726165 -0.104181 3 6 0 -0.113664 -1.425044 -0.064321 4 6 0 1.195264 -0.731481 0.239955 5 6 0 1.195264 0.731481 -0.239955 6 6 0 -0.113665 1.425044 0.064321 7 1 0 -2.210896 1.227155 0.272705 8 1 0 -2.210895 -1.227157 -0.272705 9 1 0 -0.115697 -2.506222 -0.184940 10 1 0 1.361061 -0.762015 1.330652 11 1 0 2.037108 1.272155 0.208375 12 1 0 -0.115699 2.506221 0.184941 13 1 0 1.361060 0.762016 -1.330652 14 1 0 2.037109 -1.272153 -0.208375 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547713 5.0411563 2.6739997 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 218.5609478965 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\cyclohexadiene_B3LYP_02_opt_3001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 0.000000 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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=0.26D-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 0.000007782 0.000016626 0.000001095 2 6 0.000007782 -0.000016625 -0.000001092 3 6 -0.000016751 -0.000000063 0.000000902 4 6 0.000018466 0.000010503 0.000007115 5 6 0.000018464 -0.000010504 -0.000007120 6 6 -0.000016751 0.000000058 -0.000000894 7 1 -0.000001268 -0.000002015 -0.000001838 8 1 -0.000001269 0.000002016 0.000001836 9 1 -0.000001335 0.000000266 0.000003150 10 1 -0.000001342 -0.000002025 -0.000004283 11 1 -0.000005551 -0.000000656 -0.000001057 12 1 -0.000001336 -0.000000265 -0.000003154 13 1 -0.000001339 0.000002030 0.000004283 14 1 -0.000005550 0.000000656 0.000001059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018466 RMS 0.000007556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012500 RMS 0.000003246 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= -6.56D-08 DEPred=-5.12D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.22D-03 DXMaxT set to 8.01D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01278 0.01332 0.01635 0.01963 Eigenvalues --- 0.02257 0.02346 0.03815 0.04205 0.05462 Eigenvalues --- 0.06015 0.08897 0.09322 0.09415 0.12022 Eigenvalues --- 0.12082 0.15942 0.15958 0.15998 0.20503 Eigenvalues --- 0.20976 0.21999 0.28066 0.30980 0.31389 Eigenvalues --- 0.32322 0.32375 0.32876 0.33394 0.35041 Eigenvalues --- 0.35135 0.35155 0.35175 0.35453 0.53658 Eigenvalues --- 0.54560 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: 1.07320 -0.08582 0.00897 -0.00361 0.00726 Iteration 1 RMS(Cart)= 0.00021374 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R2 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R7 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R8 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R9 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R10 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R11 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R12 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R13 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R14 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 A1 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A2 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A3 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A4 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A5 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A6 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A8 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A9 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A10 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A11 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A12 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A13 1.91169 0.00000 0.00003 0.00002 0.00005 1.91173 A14 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A15 1.84952 0.00000 -0.00004 0.00002 -0.00002 1.84950 A16 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A17 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A18 1.91169 0.00000 0.00003 0.00002 0.00005 1.91173 A19 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A20 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A21 1.84952 0.00000 -0.00004 0.00002 -0.00002 1.84950 A22 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A23 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A24 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 D1 0.24079 0.00000 -0.00017 0.00002 -0.00015 0.24064 D2 -2.92091 0.00000 -0.00016 0.00001 -0.00015 -2.92105 D3 -2.92091 0.00000 -0.00016 0.00001 -0.00015 -2.92105 D4 0.20058 0.00000 -0.00015 0.00001 -0.00014 0.20044 D5 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D6 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D7 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D8 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D9 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D10 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D11 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D12 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D13 -0.52510 0.00000 0.00025 0.00002 0.00027 -0.52483 D14 1.58536 0.00000 0.00033 0.00002 0.00035 1.58571 D15 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D16 2.68532 0.00000 0.00030 -0.00003 0.00027 2.68558 D17 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 D18 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D19 0.73683 0.00000 -0.00038 -0.00002 -0.00040 0.73643 D20 2.89512 0.00000 -0.00040 -0.00004 -0.00043 2.89469 D21 -1.36246 0.00000 -0.00044 0.00000 -0.00043 -1.36290 D22 -1.36246 0.00000 -0.00044 0.00000 -0.00043 -1.36290 D23 0.79583 0.00000 -0.00046 -0.00001 -0.00047 0.79536 D24 2.82143 0.00000 -0.00050 0.00003 -0.00047 2.82096 D25 2.89512 0.00000 -0.00040 -0.00004 -0.00043 2.89469 D26 -1.22977 0.00000 -0.00041 -0.00005 -0.00047 -1.23023 D27 0.79583 0.00000 -0.00046 -0.00001 -0.00047 0.79536 D28 -0.52510 0.00000 0.00025 0.00002 0.00027 -0.52483 D29 2.68532 0.00000 0.00030 -0.00003 0.00027 2.68558 D30 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D31 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D32 1.58536 0.00000 0.00033 0.00002 0.00035 1.58571 D33 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000705 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-3.810204D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5487 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5487 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.4323 -DE/DX = 0.0 ! ! A12 A(3,4,14) 110.8645 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5317 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.9451 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9697 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9451 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5317 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8645 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.4323 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9697 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7962 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3556 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3556 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4925 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9342 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.906 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.8888 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9342 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.9059 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0858 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8342 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -153.2283 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.8572 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.2228 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 30.7147 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.2172 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8784 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -78.0634 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.0634 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.5978 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 161.6561 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 165.8784 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -70.4604 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 45.5978 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0858 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 153.8572 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.2284 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 30.7147 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 90.8342 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -85.2228 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.651207 1.480745 0.037943 2 6 0 -1.651225 0.032846 -0.199259 3 6 0 -0.504702 -0.666702 -0.173303 4 6 0 0.804234 0.020657 0.144707 5 6 0 0.804253 1.492873 -0.306017 6 6 0 -0.504667 2.180264 0.011989 7 1 0 -2.601901 1.978298 0.216394 8 1 0 -2.601931 -0.464682 -0.377713 9 1 0 -0.506750 -1.745267 -0.315399 10 1 0 0.970029 -0.031563 1.234581 11 1 0 1.646104 2.024513 0.152978 12 1 0 -0.506687 3.258829 0.154086 13 1 0 0.970052 1.545089 -1.395891 14 1 0 1.646073 -0.511004 -0.314285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858749 2.479464 1.512252 0.000000 5 C 2.479464 2.858749 2.528782 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528782 1.512252 7 H 1.087760 2.204843 3.397959 3.929282 3.480005 8 H 2.204843 1.087760 2.116828 3.480005 3.929282 9 H 3.441190 2.117781 1.087887 2.246967 3.493475 10 H 3.254212 2.988481 2.135502 1.103649 2.173667 11 H 3.343827 3.868227 3.460500 2.173534 1.096371 12 H 2.117781 3.441190 3.939160 3.493475 2.246967 13 H 2.988481 3.254212 2.926028 2.173667 1.103649 14 H 3.868227 3.343826 2.161007 1.096371 2.173534 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514183 0.000000 9 H 3.939160 4.305508 2.456331 0.000000 10 H 2.926028 4.223142 3.942839 2.742279 0.000000 11 H 2.161007 4.248729 4.952123 4.366394 2.419585 12 H 1.087887 2.456331 4.305508 5.026072 3.764950 13 H 2.135502 3.942839 4.223142 3.764950 3.066792 14 H 3.460500 4.952123 4.248729 2.481542 1.756669 11 12 13 14 11 H 0.000000 12 H 2.481542 0.000000 13 H 1.756669 2.742279 0.000000 14 H 2.578213 4.366394 2.419585 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260196 0.726164 0.104181 2 6 0 -1.260195 -0.726165 -0.104181 3 6 0 -0.113664 -1.425044 -0.064321 4 6 0 1.195264 -0.731481 0.239955 5 6 0 1.195264 0.731481 -0.239955 6 6 0 -0.113665 1.425044 0.064321 7 1 0 -2.210896 1.227155 0.272705 8 1 0 -2.210895 -1.227157 -0.272705 9 1 0 -0.115697 -2.506222 -0.184940 10 1 0 1.361061 -0.762015 1.330652 11 1 0 2.037108 1.272155 0.208375 12 1 0 -0.115699 2.506221 0.184941 13 1 0 1.361060 0.762016 -1.330652 14 1 0 2.037109 -1.272153 -0.208375 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547713 5.0411563 2.6739997 ********************************************************************** 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 0.40890 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 1.08637 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 0.00112 0.00184 0.11373 0.10152 0.69262 2 2S -0.00011 0.00020 0.00516 0.00470 0.03442 3 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 4 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 5 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 6 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 7 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 8 3PY 0.00034 0.00138 0.00028 0.00033 -0.00074 9 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 10 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 11 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 12 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 13 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 14 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 15 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 16 2 C 1S 0.00112 -0.00184 0.11375 -0.10149 0.69262 17 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 18 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 19 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 20 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 21 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 22 3PX 0.00016 0.00101 0.00165 -0.00203 -0.00130 23 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 24 3PZ -0.00002 0.00014 0.00023 -0.00018 -0.00014 25 4XX 0.00000 -0.00005 -0.00123 0.00114 -0.00652 26 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 27 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 28 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 29 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 30 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 31 3 C 1S 0.02271 -0.02480 0.69241 -0.69406 -0.11409 32 2S 0.00084 -0.00113 0.03444 -0.03453 -0.00615 33 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 34 2PY -0.00013 -0.00001 0.00011 -0.00011 -0.00021 35 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 36 3S 0.00313 -0.00423 -0.01049 0.01072 0.00523 37 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 38 3PY 0.00130 -0.00170 -0.00188 0.00162 0.00154 39 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 40 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 41 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 42 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 43 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 44 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 45 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 46 4 C 1S 0.70174 -0.70184 -0.02280 0.02493 0.00257 47 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 48 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 49 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 50 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 51 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 52 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 53 3PY 0.00112 0.00207 -0.00003 0.00056 0.00004 54 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 55 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 56 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 57 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 58 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 59 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 60 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 61 5 C 1S 0.70173 0.70184 -0.02280 -0.02494 0.00257 62 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 63 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 64 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 65 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 66 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 67 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 68 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 69 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 70 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 71 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 72 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 73 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 74 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 75 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 76 6 C 1S 0.02271 0.02480 0.69223 0.69424 -0.11409 77 2S 0.00084 0.00113 0.03443 0.03454 -0.00615 78 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 79 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 80 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 81 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 82 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 83 3PY -0.00130 -0.00170 0.00188 0.00162 -0.00154 84 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 85 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 86 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 87 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 88 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 89 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 90 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 91 7 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 92 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 93 8 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 94 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 95 9 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 96 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 97 10 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 98 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 99 11 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 100 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 101 12 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 102 2S 0.00037 0.00020 0.00095 0.00109 0.00008 103 13 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 104 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 105 14 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 106 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 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 0.69476 -0.09472 0.10589 0.07315 -0.07804 2 2S 0.03505 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-0.01138 0.02713 23 3PY 0.00300 0.00393 -0.00713 -0.02163 0.03018 24 3PZ 0.00070 0.00060 -0.00036 -0.00231 0.00820 25 4XX 0.00623 0.00269 0.00132 0.00646 -0.00334 26 4YY 0.00607 0.00294 -0.00518 -0.00708 0.00683 27 4ZZ 0.00651 -0.01015 0.01031 -0.00654 0.00636 28 4XY 0.00015 -0.00048 -0.00095 -0.00506 -0.00048 29 4XZ 0.00001 0.00140 -0.00130 0.00131 -0.00073 30 4YZ -0.00008 0.00181 -0.00267 -0.00033 0.00010 31 3 C 1S 0.10186 -0.09271 0.01519 -0.12679 0.01449 32 2S 0.00550 0.17663 -0.02993 0.24689 -0.02807 33 2PX -0.00015 -0.01119 0.10978 -0.02206 0.16967 34 2PY 0.00014 0.05461 -0.01063 0.02039 -0.00572 35 2PZ -0.00001 0.00629 0.01062 0.00578 0.03167 36 3S -0.00799 0.11312 -0.02379 0.19779 -0.04087 37 3PX 0.00095 0.00119 0.01982 0.00003 0.04194 38 3PY -0.00296 0.00356 -0.00227 -0.00034 -0.00748 39 3PZ -0.00020 0.00043 0.00185 0.00085 0.00809 40 4XX -0.00065 0.00303 0.00194 0.00255 0.00213 41 4YY -0.00076 0.00222 -0.00019 0.00092 -0.00025 42 4ZZ -0.00087 -0.00972 0.00191 -0.01192 0.00209 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4XY 0.09433 0.18077 0.34377 0.14869 -0.35469 74 4XZ 0.10000 0.11252 0.20294 0.08920 -0.04021 75 4YZ -0.35711 -0.17955 -0.05322 -0.18034 0.00546 76 6 C 1S -0.05540 -0.04868 -0.01040 0.00075 0.04235 77 2S -0.03658 0.17422 -0.02885 -0.20469 -0.07118 78 2PX -0.14508 -0.26493 0.33604 0.40732 0.19730 79 2PY -0.19885 -0.19958 0.07904 0.19572 0.08635 80 2PZ -0.01228 -0.01304 -0.02647 -0.02101 -0.00513 81 3S 2.46999 1.09083 -0.24735 -0.62009 -1.60217 82 3PX -0.07867 -0.46491 1.06728 1.32640 -0.20357 83 3PY -0.93128 -0.43687 0.04527 -0.01371 0.79285 84 3PZ -0.17283 -0.04091 -0.09425 -0.26720 0.12217 85 4XX 0.20733 0.69292 0.20753 -0.12670 -0.60749 86 4YY 0.20387 -0.40999 -0.35479 -0.05608 0.49057 87 4ZZ -0.36963 -0.37156 0.02402 0.08759 0.19476 88 4XY 0.02914 0.36438 -0.71636 -0.67277 0.03182 89 4XZ -0.01007 0.02198 -0.13996 -0.04594 0.16765 90 4YZ 0.12062 -0.02325 -0.00454 0.10218 0.02277 91 7 H 1S 0.07208 -0.08629 -0.15646 0.02818 0.29325 92 2S -0.27401 -0.03584 0.10992 -0.01451 0.08908 93 8 H 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4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00410 -0.00227 -0.00020 -0.00002 0.00016 92 2S -0.01541 -0.01220 -0.00059 -0.00013 0.00098 93 8 H 1S 0.00011 0.00016 0.00009 -0.00001 0.00000 94 2S 0.00174 0.00179 0.00145 -0.00013 0.00001 95 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 96 2S 0.00016 0.00000 0.00010 0.00001 0.00000 97 10 H 1S -0.00016 -0.00009 -0.00025 0.00027 0.00000 98 2S -0.00131 -0.00004 -0.00081 0.00358 -0.00002 99 11 H 1S -0.00262 -0.00179 0.00003 -0.00006 0.00012 100 2S -0.00879 -0.00696 0.00002 -0.00027 0.00078 101 12 H 1S 0.03862 -0.00001 0.04510 0.00044 -0.00130 102 2S 0.02299 0.00000 0.04193 0.00038 -0.00354 103 13 H 1S -0.00108 -0.00220 0.00040 -0.00308 0.00000 104 2S -0.00438 -0.00436 0.00034 -0.01565 -0.00024 105 14 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 106 2S 0.00093 0.00165 0.00053 0.00000 0.00001 86 87 88 89 90 86 4YY 0.00182 87 4ZZ -0.00004 0.00093 88 4XY 0.00000 0.00000 0.00094 89 4XZ 0.00000 0.00000 0.00000 0.00074 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 91 7 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 92 2S -0.00043 0.00013 -0.00007 0.00002 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00003 -0.00001 -0.00002 0.00000 99 11 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 100 2S -0.00025 -0.00005 -0.00003 0.00003 0.00000 101 12 H 1S 0.00741 -0.00072 0.00000 0.00000 0.00017 102 2S 0.00656 -0.00078 0.00000 0.00000 0.00003 103 13 H 1S 0.00000 0.00003 0.00000 0.00009 0.00001 104 2S 0.00005 0.00036 -0.00005 0.00036 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21739 92 2S 0.11592 0.16574 93 8 H 1S -0.00001 -0.00068 0.21739 94 2S -0.00068 -0.00373 0.11592 0.16574 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00103 0.21637 96 2S 0.00000 -0.00016 -0.00114 -0.00584 0.11352 97 10 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00017 0.00021 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 101 12 H 1S -0.00002 -0.00103 0.00000 0.00000 0.00000 102 2S -0.00114 -0.00584 0.00000 -0.00016 0.00000 103 13 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00000 0.00001 0.00000 -0.00014 -0.00067 96 97 98 99 100 96 2S 0.15729 97 10 H 1S 0.00020 0.21337 98 2S 0.00213 0.11382 0.16548 99 11 H 1S 0.00000 -0.00002 -0.00118 0.21525 100 2S -0.00014 -0.00090 -0.00487 0.11367 0.15703 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00067 102 2S 0.00001 0.00000 0.00003 -0.00064 -0.00284 103 13 H 1S 0.00000 0.00000 0.00047 -0.00046 -0.00741 104 2S 0.00003 0.00047 0.00576 -0.00766 -0.02222 105 14 H 1S -0.00064 -0.00046 -0.00766 0.00000 -0.00005 106 2S -0.00284 -0.00741 -0.02222 -0.00005 0.00002 101 102 103 104 105 101 12 H 1S 0.21637 102 2S 0.11352 0.15729 103 13 H 1S 0.00000 0.00020 0.21337 104 2S 0.00021 0.00213 0.11382 0.16548 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00118 0.21525 106 2S 0.00000 -0.00014 -0.00090 -0.00487 0.11367 106 106 2S 0.15703 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75978 4 2PY 0.73306 5 2PZ 0.57774 6 3S 0.50231 7 3PX 0.20188 8 3PY 0.20061 9 3PZ 0.43060 10 4XX 0.01005 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01195 14 4XZ 0.00384 15 4YZ 0.00534 16 2 C 1S 1.99184 17 2S 0.70864 18 2PX 0.75978 19 2PY 0.73306 20 2PZ 0.57774 21 3S 0.50231 22 3PX 0.20188 23 3PY 0.20061 24 3PZ 0.43060 25 4XX 0.01005 26 4YY 0.00173 27 4ZZ -0.02346 28 4XY 0.01195 29 4XZ 0.00384 30 4YZ 0.00534 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74277 34 2PY 0.73833 35 2PZ 0.56638 36 3S 0.53291 37 3PX 0.18346 38 3PY 0.23508 39 3PZ 0.41582 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99208 47 2S 0.68029 48 2PX 0.70624 49 2PY 0.69363 50 2PZ 0.71189 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25606 54 3PZ 0.33246 55 4XX 0.00163 56 4YY -0.00285 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00561 60 4YZ 0.00492 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70624 64 2PY 0.69363 65 2PZ 0.71189 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25606 69 3PZ 0.33246 70 4XX 0.00163 71 4YY -0.00285 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00561 75 4YZ 0.00492 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74277 79 2PY 0.73833 80 2PZ 0.56639 81 3S 0.53291 82 3PX 0.18346 83 3PY 0.23508 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.52574 98 2S 0.32476 99 11 H 1S 0.53050 100 2S 0.32998 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.53050 106 2S 0.32998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435981 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934232 0.371965 -0.028051 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028051 5 C -0.035436 -0.027372 -0.028051 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028051 0.371965 4.934232 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 11 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 12 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 13 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 14 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.003809 0.003142 -0.035830 2 C -0.047882 0.361585 -0.035830 -0.007369 0.000777 0.005068 3 C 0.005827 -0.050021 0.361438 -0.041263 0.003799 0.000278 4 C -0.000093 0.006482 -0.051529 0.359874 -0.032908 0.003777 5 C 0.006482 -0.000093 0.003777 -0.036899 0.364904 -0.051529 6 C -0.050021 0.005827 0.000278 0.001472 -0.029602 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000007 -0.000148 -0.008026 8 H -0.005102 0.614979 -0.008026 -0.000178 0.000009 -0.000167 9 H -0.000167 -0.008026 0.600692 0.002543 -0.000140 0.000013 10 H 0.000007 -0.000178 0.002543 0.606489 -0.006978 0.000035 11 H -0.000148 0.000009 -0.000140 -0.006978 0.599606 -0.004162 12 H -0.008026 -0.000167 0.000013 0.000035 -0.004162 0.600692 13 H -0.000178 0.000007 0.000035 0.006698 -0.037742 0.002543 14 H 0.000009 -0.000148 -0.004162 -0.037742 -0.000081 -0.000140 13 14 1 C -0.007369 0.000777 2 C 0.003809 0.003142 3 C 0.001472 -0.029602 4 C -0.036899 0.364904 5 C 0.359874 -0.032908 6 C -0.041263 0.003799 7 H -0.000178 0.000009 8 H 0.000007 -0.000148 9 H 0.000035 -0.004162 10 H 0.006698 -0.037742 11 H -0.037742 -0.000081 12 H 0.002543 -0.000140 13 H 0.606489 -0.006978 14 H -0.006978 0.599606 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122730 8 H 0.122730 9 H 0.126011 10 H 0.149503 11 H 0.139524 12 H 0.126011 13 H 0.149503 14 H 0.139524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009696 5 C -0.009696 6 C 0.002886 Electronic spatial extent (au): = 508.2421 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= -38.5577 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= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8888 YYYY= -295.4449 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609478965D+02 E-N=-9.769113385766D+02 KE= 2.310703017078D+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 1.480501 9 O -0.734333 1.570672 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204781 14 O -0.437429 1.017482 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 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264767 25 V 0.097600 0.948796 26 V 0.139795 0.930361 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270642 30 V 0.173890 1.208531 31 V 0.194521 1.184216 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641254 35 V 0.269877 1.467273 36 V 0.342131 1.413705 37 V 0.408895 1.816891 38 V 0.482373 1.628604 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938945 43 V 0.586189 2.105783 44 V 0.601589 2.225641 45 V 0.608771 2.045150 46 V 0.637386 2.140980 47 V 0.643076 2.561527 48 V 0.648331 1.998515 49 V 0.661960 2.269028 50 V 0.724547 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578702 54 V 0.850222 2.671704 55 V 0.851674 2.756100 56 V 0.865269 2.638506 57 V 0.876678 2.647932 58 V 0.909485 2.725651 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506157 63 V 1.063317 2.192684 64 V 1.066504 2.232262 65 V 1.086373 2.133936 66 V 1.166672 2.259555 67 V 1.250755 2.325895 68 V 1.345360 2.443749 69 V 1.385947 2.442059 70 V 1.410979 2.481269 71 V 1.508578 2.637381 72 V 1.517438 2.712555 73 V 1.578981 2.734064 74 V 1.598498 2.740596 75 V 1.703700 2.741708 76 V 1.727591 3.076560 77 V 1.852888 3.098459 78 V 1.861000 3.120666 79 V 1.902087 3.181701 80 V 1.933572 3.448197 81 V 1.943596 3.337605 82 V 2.007152 3.402460 83 V 2.036411 3.319204 84 V 2.054975 3.426342 85 V 2.181406 3.483694 86 V 2.187770 3.600060 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383353 3.764998 91 V 2.389471 3.743272 92 V 2.520274 3.898883 93 V 2.530306 4.099590 94 V 2.559967 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552065 98 V 2.744467 4.443223 99 V 2.945961 4.824676 100 V 3.174899 4.902443 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226328 104 V 4.373298 10.217894 105 V 4.386616 10.231129 106 V 4.602417 10.324146 Total kinetic energy from orbitals= 2.310703017078D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RB3LYP|6-31G(d)|C6H8|GCW114|30-Jan -2017|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral= grid=ultrafine pop=full gfprint||cyclohexadiene_B3LYP_02_opt_3001||0,1 |C,-1.6512070586,1.4807449963,0.0379428614|C,-1.6512249379,0.032846259 5,-0.1992593016|C,-0.5047023967,-0.6667015991,-0.1733026575|C,0.804234 2889,0.0206567058,0.1447066232|C,0.8042533676,1.4928727998,-0.30601653 99|C,-0.5046668599,2.1802640309,0.0119893222|H,-2.6019008975,1.9782976 183,0.2163944172|H,-2.6019308071,-0.4646824943,-0.3777133057|H,-0.5067 497745,-1.7452669681,-0.3153986655|H,0.9700288145,-0.0315633965,1.2345 81093|H,1.6461039094,2.0245125948,0.1529775752|H,-0.5066874717,3.25882 94244,0.154085514|H,0.9700519441,1.5450886162,-1.3958905977|H,1.646072 6194,-0.5110042179,-0.3142854183||Version=EM64W-G09RevD.01|State=1-A|H F=-233.4189119|RMSD=2.608e-009|RMSF=7.556e-006|Dipole=0.1485152,-0.000 0019,0.0000002|Quadrupole=1.1522398,0.8935527,-2.0457924,-0.0000037,0. 0000087,0.3570214|PG=C01 [X(C6H8)]||@ Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 2 minutes 22.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 30 16:30:13 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\cyclohexadiene_B3LYP_02_opt_3001.chk" -------------------------------- cyclohexadiene_B3LYP_02_opt_3001 -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6512070586,1.4807449963,0.0379428614 C,0,-1.6512249379,0.0328462595,-0.1992593016 C,0,-0.5047023967,-0.6667015991,-0.1733026575 C,0,0.8042342889,0.0206567058,0.1447066232 C,0,0.8042533676,1.4928727998,-0.3060165399 C,0,-0.5046668599,2.1802640309,0.0119893222 H,0,-2.6019008975,1.9782976183,0.2163944172 H,0,-2.6019308071,-0.4646824943,-0.3777133057 H,0,-0.5067497745,-1.7452669681,-0.3153986655 H,0,0.9700288145,-0.0315633965,1.234581093 H,0,1.6461039094,2.0245125948,0.1529775752 H,0,-0.5066874717,3.2588294244,0.154085514 H,0,0.9700519441,1.5450886162,-1.3958905977 H,0,1.6460726194,-0.5110042179,-0.3142854183 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3433 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0879 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5397 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1036 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5123 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0964 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7151 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5487 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.7261 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7151 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.5487 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7261 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4049 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.8079 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 118.6676 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.9048 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 108.4323 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 110.8645 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.5317 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.9451 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.9697 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9048 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.9451 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.5317 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.8645 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 108.4323 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.9697 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4049 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.8079 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.6676 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 13.7962 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -167.3556 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -167.3556 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 11.4925 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.9342 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 177.906 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -176.8888 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.917 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9342 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 177.9059 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -176.8888 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.917 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -30.0858 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 90.8342 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -153.2283 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 153.8572 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -85.2228 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 30.7147 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 42.2172 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 165.8784 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -78.0634 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -78.0634 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 45.5978 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 161.6561 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 165.8784 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -70.4604 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) 45.5978 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -30.0858 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) 153.8572 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -153.2284 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 30.7147 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 90.8342 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -85.2228 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 -1.651207 1.480745 0.037943 2 6 0 -1.651225 0.032846 -0.199259 3 6 0 -0.504702 -0.666702 -0.173303 4 6 0 0.804234 0.020657 0.144707 5 6 0 0.804253 1.492873 -0.306017 6 6 0 -0.504667 2.180264 0.011989 7 1 0 -2.601901 1.978298 0.216394 8 1 0 -2.601931 -0.464682 -0.377713 9 1 0 -0.506750 -1.745267 -0.315399 10 1 0 0.970029 -0.031563 1.234581 11 1 0 1.646104 2.024513 0.152978 12 1 0 -0.506687 3.258829 0.154086 13 1 0 0.970052 1.545089 -1.395891 14 1 0 1.646073 -0.511004 -0.314285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858749 2.479464 1.512252 0.000000 5 C 2.479464 2.858749 2.528782 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528782 1.512252 7 H 1.087760 2.204843 3.397959 3.929282 3.480005 8 H 2.204843 1.087760 2.116828 3.480005 3.929282 9 H 3.441190 2.117781 1.087887 2.246967 3.493475 10 H 3.254212 2.988481 2.135502 1.103649 2.173667 11 H 3.343827 3.868227 3.460500 2.173534 1.096371 12 H 2.117781 3.441190 3.939160 3.493475 2.246967 13 H 2.988481 3.254212 2.926028 2.173667 1.103649 14 H 3.868227 3.343826 2.161007 1.096371 2.173534 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514183 0.000000 9 H 3.939160 4.305508 2.456331 0.000000 10 H 2.926028 4.223142 3.942839 2.742279 0.000000 11 H 2.161007 4.248729 4.952123 4.366394 2.419585 12 H 1.087887 2.456331 4.305508 5.026072 3.764950 13 H 2.135502 3.942839 4.223142 3.764950 3.066792 14 H 3.460500 4.952123 4.248729 2.481542 1.756669 11 12 13 14 11 H 0.000000 12 H 2.481542 0.000000 13 H 1.756669 2.742279 0.000000 14 H 2.578213 4.366394 2.419585 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260196 0.726164 0.104181 2 6 0 -1.260195 -0.726165 -0.104181 3 6 0 -0.113664 -1.425044 -0.064321 4 6 0 1.195264 -0.731481 0.239955 5 6 0 1.195264 0.731481 -0.239955 6 6 0 -0.113665 1.425044 0.064321 7 1 0 -2.210896 1.227155 0.272705 8 1 0 -2.210895 -1.227157 -0.272705 9 1 0 -0.115697 -2.506222 -0.184940 10 1 0 1.361061 -0.762015 1.330652 11 1 0 2.037108 1.272155 0.208375 12 1 0 -0.115699 2.506221 0.184941 13 1 0 1.361060 0.762016 -1.330652 14 1 0 2.037109 -1.272153 -0.208375 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547713 5.0411563 2.6739997 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.381425313058 1.372251417546 0.196874174841 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.381425313058 1.372251417546 0.196874174841 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.381425313058 1.372251417546 0.196874174841 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.381425313058 1.372251417546 0.196874174841 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.381424170601 -1.372253352272 -0.196874245703 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.381424170601 -1.372253352272 -0.196874245703 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.381424170601 -1.372253352272 -0.196874245703 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.381424170601 -1.372253352272 -0.196874245703 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.214793337688 -2.692942338265 -0.121548343782 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.214793337688 -2.692942338265 -0.121548343782 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.214793337688 -2.692942338265 -0.121548343782 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.214793337688 -2.692942338265 -0.121548343782 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.258722451289 -1.382297841094 0.453449391207 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.258722451289 -1.382297841094 0.453449391207 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.258722451289 -1.382297841094 0.453449391207 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.258722451289 -1.382297841094 0.453449391207 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.258721270376 1.382299687472 -0.453449405805 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.258721270376 1.382299687472 -0.453449405805 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.258721270376 1.382299687472 -0.453449405805 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.258721270376 1.382299687472 -0.453449405805 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.214795561809 2.692942188474 0.121548410051 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -0.214795561809 2.692942188474 0.121548410051 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -0.214795561809 2.692942188474 0.121548410051 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.214795561809 2.692942188474 0.121548410051 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.177988066936 2.318986383042 0.515337532327 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.177988066936 2.318986383042 0.515337532327 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.177986134505 -2.318989854569 -0.515337477214 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.177986134505 -2.318989854569 -0.515337477214 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.218636215581 -4.736072292104 -0.349486757327 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.218636215581 -4.736072292104 -0.349486757327 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.572032686739 -1.439999958837 2.514568265551 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.572032686739 -1.439999958837 2.514568265551 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.849576337396 2.404023621385 0.393771450291 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 3.849576337396 2.404023621385 0.393771450291 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.218640070183 4.736072095822 0.349487182063 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.218640070183 4.736072095822 0.349487182063 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.572031185759 1.440001839344 -2.514568325647 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 2.572031185759 1.440001839344 -2.514568325647 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.849578246255 -2.404020405253 -0.393771754900 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.849578246255 -2.404020405253 -0.393771754900 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 218.5609478965 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\cyclohexadiene_B3LYP_02_opt_3001.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=17066706. 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. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.16D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -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 0.40890 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 1.08637 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 0.00112 0.00184 0.11373 0.10152 0.69262 2 2S -0.00011 0.00020 0.00516 0.00470 0.03442 3 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 4 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 5 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 6 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 7 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 8 3PY 0.00034 0.00138 0.00028 0.00033 -0.00074 9 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 10 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 11 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 12 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 13 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 14 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 15 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 16 2 C 1S 0.00112 -0.00184 0.11376 -0.10149 0.69262 17 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 18 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 19 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 20 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 21 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 22 3PX 0.00016 0.00101 0.00165 -0.00203 -0.00130 23 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 24 3PZ -0.00002 0.00014 0.00023 -0.00018 -0.00014 25 4XX 0.00000 -0.00005 -0.00123 0.00114 -0.00652 26 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 27 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 28 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 29 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 30 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 31 3 C 1S 0.02271 -0.02480 0.69242 -0.69405 -0.11409 32 2S 0.00084 -0.00113 0.03444 -0.03453 -0.00615 33 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 34 2PY -0.00013 -0.00001 0.00011 -0.00011 -0.00021 35 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 36 3S 0.00313 -0.00423 -0.01049 0.01072 0.00523 37 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 38 3PY 0.00130 -0.00170 -0.00188 0.00162 0.00154 39 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 40 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 41 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 42 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 43 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 44 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 45 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 46 4 C 1S 0.70174 -0.70184 -0.02280 0.02493 0.00257 47 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 48 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 49 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 50 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 51 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 52 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 53 3PY 0.00112 0.00207 -0.00003 0.00056 0.00004 54 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 55 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 56 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 57 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 58 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 59 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 60 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 61 5 C 1S 0.70173 0.70184 -0.02279 -0.02494 0.00257 62 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 63 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 64 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 65 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 66 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 67 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 68 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 69 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 70 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 71 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 72 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 73 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 74 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 75 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 76 6 C 1S 0.02271 0.02480 0.69222 0.69425 -0.11409 77 2S 0.00084 0.00113 0.03443 0.03454 -0.00615 78 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 79 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 80 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 81 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 82 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 83 3PY -0.00130 -0.00170 0.00188 0.00162 -0.00154 84 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 85 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 86 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 87 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 88 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 89 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 90 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 91 7 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 92 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 93 8 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 94 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 95 9 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 96 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 97 10 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 98 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 99 11 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 100 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 101 12 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 102 2S 0.00037 0.00020 0.00095 0.00109 0.00008 103 13 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 104 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 105 14 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 106 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 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 0.69476 -0.09472 0.10589 0.07315 -0.07804 2 2S 0.03505 0.18077 -0.20690 -0.14546 0.15889 3 2PX 0.00018 0.05350 0.00091 -0.06342 0.00987 4 2PY -0.00030 -0.02014 0.03760 -0.08558 0.09619 5 2PZ -0.00005 -0.00799 0.00638 -0.00081 0.01615 6 3S -0.01718 0.11809 -0.15157 -0.09249 0.11541 7 3PX -0.00370 0.00463 0.00865 0.01138 -0.02713 8 3PY 0.00300 -0.00393 0.00713 -0.02163 0.03018 9 3PZ 0.00070 -0.00060 0.00036 -0.00231 0.00820 10 4XX -0.00623 0.00269 0.00132 -0.00646 0.00334 11 4YY -0.00607 0.00294 -0.00518 0.00708 -0.00683 12 4ZZ -0.00651 -0.01015 0.01031 0.00654 -0.00636 13 4XY 0.00015 0.00048 0.00095 -0.00506 -0.00048 14 4XZ 0.00001 -0.00140 0.00130 0.00131 -0.00073 15 4YZ 0.00008 0.00181 -0.00267 0.00033 -0.00010 16 2 C 1S -0.69476 -0.09472 0.10589 -0.07316 0.07804 17 2S -0.03505 0.18077 -0.20690 0.14546 -0.15889 18 2PX -0.00018 0.05350 0.00091 0.06342 -0.00987 19 2PY -0.00030 0.02014 -0.03760 -0.08558 0.09619 20 2PZ -0.00005 0.00799 -0.00638 -0.00081 0.01615 21 3S 0.01718 0.11809 -0.15157 0.09249 -0.11541 22 3PX 0.00370 0.00463 0.00865 -0.01138 0.02713 23 3PY 0.00300 0.00393 -0.00713 -0.02163 0.03018 24 3PZ 0.00070 0.00060 -0.00036 -0.00231 0.00820 25 4XX 0.00623 0.00269 0.00132 0.00646 -0.00334 26 4YY 0.00607 0.00294 -0.00518 -0.00708 0.00683 27 4ZZ 0.00651 -0.01015 0.01031 -0.00654 0.00636 28 4XY 0.00015 -0.00048 -0.00095 -0.00506 -0.00048 29 4XZ 0.00001 0.00140 -0.00130 0.00131 -0.00073 30 4YZ -0.00008 0.00181 -0.00267 -0.00033 0.00010 31 3 C 1S 0.10186 -0.09271 0.01519 -0.12679 0.01449 32 2S 0.00550 0.17663 -0.02993 0.24689 -0.02807 33 2PX -0.00015 -0.01119 0.10978 -0.02206 0.16967 34 2PY 0.00014 0.05461 -0.01063 0.02039 -0.00572 35 2PZ -0.00001 0.00629 0.01062 0.00578 0.03167 36 3S -0.00799 0.11312 -0.02379 0.19779 -0.04087 37 3PX 0.00095 0.00119 0.01982 0.00003 0.04194 38 3PY -0.00296 0.00356 -0.00227 -0.00034 -0.00748 39 3PZ -0.00020 0.00043 0.00185 0.00085 0.00809 40 4XX -0.00065 0.00303 0.00194 0.00255 0.00213 41 4YY -0.00076 0.00222 -0.00019 0.00092 -0.00025 42 4ZZ -0.00087 -0.00972 0.00191 -0.01192 0.00209 43 4XY -0.00005 -0.00075 0.00968 -0.00131 0.00816 44 4XZ 0.00003 0.00183 0.00154 0.00233 0.00231 45 4YZ 0.00001 0.00156 0.00077 0.00205 0.00182 46 4 C 1S -0.00186 -0.08894 -0.11096 -0.06272 -0.10245 47 2S -0.00027 0.16567 0.21507 0.12107 0.20646 48 2PX -0.00004 -0.03693 0.02490 -0.04252 0.01910 49 2PY 0.00000 0.01987 0.04045 -0.06396 -0.09801 50 2PZ 0.00001 -0.01382 -0.01052 -0.00032 0.04015 51 3S 0.00313 0.13095 0.18364 0.10490 0.20506 52 3PX -0.00096 -0.00843 0.01144 -0.00690 0.00975 53 3PY 0.00038 0.00474 0.00567 -0.01380 -0.03514 54 3PZ -0.00051 0.00131 -0.00140 0.00217 0.01682 55 4XX -0.00009 0.00171 -0.00510 0.00599 0.00011 56 4YY -0.00005 0.00109 0.00325 -0.00634 -0.01019 57 4ZZ -0.00003 -0.00287 0.00019 -0.00083 0.00339 58 4XY 0.00000 0.00029 -0.00218 0.00385 -0.00312 59 4XZ 0.00002 0.00126 -0.00145 0.00135 -0.00163 60 4YZ -0.00004 -0.00109 -0.00195 0.00305 0.00532 61 5 C 1S 0.00186 -0.08894 -0.11096 0.06272 0.10245 62 2S 0.00027 0.16567 0.21507 -0.12107 -0.20646 63 2PX 0.00004 -0.03693 0.02490 0.04252 -0.01910 64 2PY 0.00000 -0.01987 -0.04045 -0.06396 -0.09801 65 2PZ 0.00001 0.01382 0.01052 -0.00032 0.04015 66 3S -0.00313 0.13095 0.18364 -0.10490 -0.20506 67 3PX 0.00096 -0.00843 0.01144 0.00690 -0.00975 68 3PY 0.00038 -0.00474 -0.00567 -0.01380 -0.03514 69 3PZ -0.00051 -0.00131 0.00140 0.00217 0.01682 70 4XX 0.00009 0.00171 -0.00510 -0.00599 -0.00011 71 4YY 0.00005 0.00109 0.00325 0.00634 0.01019 72 4ZZ 0.00003 -0.00287 0.00019 0.00083 -0.00339 73 4XY 0.00000 -0.00029 0.00218 0.00385 -0.00312 74 4XZ 0.00002 -0.00126 0.00145 0.00135 -0.00163 75 4YZ 0.00004 -0.00109 -0.00195 -0.00305 -0.00532 76 6 C 1S -0.10186 -0.09271 0.01519 0.12679 -0.01449 77 2S -0.00550 0.17663 -0.02993 -0.24689 0.02807 78 2PX 0.00015 -0.01119 0.10978 0.02206 -0.16967 79 2PY 0.00014 -0.05461 0.01063 0.02039 -0.00572 80 2PZ -0.00001 -0.00629 -0.01062 0.00578 0.03167 81 3S 0.00799 0.11312 -0.02380 -0.19779 0.04087 82 3PX -0.00095 0.00119 0.01982 -0.00003 -0.04194 83 3PY -0.00296 -0.00356 0.00227 -0.00034 -0.00748 84 3PZ -0.00020 -0.00043 -0.00185 0.00085 0.00809 85 4XX 0.00065 0.00303 0.00194 -0.00255 -0.00213 86 4YY 0.00076 0.00222 -0.00019 -0.00092 0.00025 87 4ZZ 0.00087 -0.00972 0.00191 0.01192 -0.00209 88 4XY -0.00005 0.00075 -0.00968 -0.00131 0.00816 89 4XZ 0.00003 -0.00183 -0.00154 0.00233 0.00231 90 4YZ -0.00001 0.00156 0.00077 -0.00205 -0.00182 91 7 H 1S -0.00029 0.03726 -0.06327 -0.04174 0.07658 92 2S 0.00046 0.00411 -0.01426 -0.00204 0.02253 93 8 H 1S 0.00029 0.03726 -0.06327 0.04174 -0.07658 94 2S -0.00046 0.00411 -0.01426 0.00204 -0.02253 95 9 H 1S -0.00006 0.03672 -0.00650 0.07585 -0.00979 96 2S -0.00021 0.00377 -0.00150 0.01736 -0.00454 97 10 H 1S -0.00009 0.04333 0.06717 0.03748 0.09614 98 2S 0.00010 0.00153 0.01503 0.00566 0.03500 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 0.00006 0.03672 -0.00650 -0.07585 0.00979 102 2S 0.00021 0.00377 -0.00150 -0.01736 0.00454 103 13 H 1S 0.00009 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Eigenvalues -- 2.38947 2.52027 2.53031 2.55997 2.60914 1 1 C 1S -0.01098 0.02571 -0.03708 0.01861 -0.09936 2 2S -0.05735 0.14973 -0.06719 0.05954 -0.39068 3 2PX 0.04653 -0.00077 -0.02276 -0.13653 0.08218 4 2PY 0.02971 -0.03697 -0.18844 -0.13348 -0.16789 5 2PZ 0.01903 0.01658 -0.07645 -0.03240 -0.02678 6 3S 0.86090 -0.91922 1.08873 -0.96923 4.55880 7 3PX 0.39876 -0.51208 0.42810 -0.57028 1.70276 8 3PY 0.17486 -0.06073 -0.50706 -0.02119 -1.48743 9 3PZ -0.00395 0.09876 -0.11823 0.02054 -0.32041 10 4XX 0.18029 -0.25913 -0.22846 -0.25900 0.17450 11 4YY -0.03257 0.02818 0.39329 0.12039 0.50613 12 4ZZ -0.12681 0.26744 -0.20253 0.10635 -0.68187 13 4XY 0.02945 0.04226 0.23978 -0.04689 -0.28607 14 4XZ 0.08328 0.27900 -0.08177 -0.31732 -0.10630 15 4YZ -0.05041 0.19126 -0.00731 -0.50375 0.20992 16 2 C 1S -0.01098 0.02571 0.03708 0.01861 0.09936 17 2S -0.05735 0.14973 0.06719 0.05954 0.39068 18 2PX 0.04652 -0.00077 0.02276 -0.13653 -0.08218 19 2PY -0.02971 0.03697 -0.18844 0.13348 -0.16789 20 2PZ 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0.04947 -0.08300 0.07009 -0.11560 -0.08886 101 12 H 1S -0.01053 -0.30506 0.00104 -0.06847 0.13934 102 2S -0.17471 0.25778 -0.03700 0.25982 -0.25045 103 13 H 1S -0.40719 -0.08140 -0.17960 -0.02679 -0.00589 104 2S 0.02630 -0.00347 0.11058 0.09866 0.02328 105 14 H 1S 0.48785 0.10003 0.13941 -0.00075 0.01883 106 2S 0.04947 -0.08300 -0.07009 -0.11560 0.08886 96 97 98 99 100 V V V V V Eigenvalues -- 2.67932 2.69186 2.74447 2.94596 3.17490 1 1 C 1S 0.04302 0.02456 -0.02477 0.00566 -0.06885 2 2S 0.17456 -0.14720 0.12654 0.13323 0.12439 3 2PX -0.12399 -0.37527 0.23975 0.30254 0.09641 4 2PY -0.13870 -0.31755 0.01363 0.35998 -0.04083 5 2PZ 0.01317 -0.00275 -0.03286 0.01329 -0.02556 6 3S -2.09032 -0.94232 1.05510 -0.01378 2.08179 7 3PX -1.34354 -0.45166 0.44032 0.82546 0.83756 8 3PY 0.04520 -0.18408 0.47834 1.51782 -0.76031 9 3PZ 0.14127 0.05021 -0.03187 0.18301 -0.17172 10 4XX -0.43870 -0.12545 0.52426 0.62322 -0.35854 11 4YY 0.17996 -0.18101 -0.26213 -0.51648 0.48602 12 4ZZ 0.31662 0.24978 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0.20469 0.07118 33 2PX 0.14508 -0.26493 0.33604 -0.40732 -0.19730 34 2PY -0.19885 0.19958 -0.07904 0.19572 0.08635 35 2PZ -0.01228 0.01304 0.02647 -0.02101 -0.00513 36 3S -2.46999 1.09083 -0.24735 0.62009 1.60217 37 3PX 0.07867 -0.46491 1.06728 -1.32640 0.20357 38 3PY -0.93128 0.43687 -0.04527 -0.01371 0.79285 39 3PZ -0.17283 0.04091 0.09425 -0.26720 0.12217 40 4XX -0.20733 0.69292 0.20752 0.12670 0.60749 41 4YY -0.20387 -0.40999 -0.35478 0.05608 -0.49057 42 4ZZ 0.36963 -0.37156 0.02402 -0.08759 -0.19476 43 4XY 0.02914 -0.36438 0.71637 -0.67277 0.03182 44 4XZ -0.01007 -0.02198 0.13996 -0.04594 0.16765 45 4YZ -0.12062 -0.02325 -0.00454 -0.10218 -0.02277 46 4 C 1S 0.02142 0.01296 0.04021 -0.00247 0.04093 47 2S -0.13741 -0.05118 -0.06130 0.00528 0.03379 48 2PX -0.10114 0.07693 0.18149 -0.12325 0.11875 49 2PY -0.24723 0.08380 0.09268 -0.14703 0.06040 50 2PZ 0.05278 0.02015 0.04129 0.00252 0.03274 51 3S 0.26339 -0.13123 -0.78769 0.30383 -1.33060 52 3PX -0.54945 0.08245 0.40511 -0.48231 0.35062 53 3PY -0.71772 -0.08264 0.28725 -0.69067 0.00569 54 3PZ 0.03618 -0.11133 0.15988 0.06733 0.17217 55 4XX 0.56401 0.12125 -0.18337 0.33502 0.04200 56 4YY -0.60425 -0.17987 0.07472 -0.32339 -0.06792 57 4ZZ 0.13352 0.13025 0.18106 -0.00177 0.12511 58 4XY 0.09433 -0.18077 -0.34377 0.14869 -0.35469 59 4XZ 0.10000 -0.11252 -0.20294 0.08920 -0.04021 60 4YZ 0.35711 -0.17955 -0.05322 0.18034 -0.00546 61 5 C 1S -0.02142 0.01296 0.04021 0.00247 -0.04093 62 2S 0.13741 -0.05118 -0.06130 -0.00528 -0.03379 63 2PX 0.10114 0.07693 0.18149 0.12325 -0.11875 64 2PY -0.24723 -0.08380 -0.09268 -0.14703 0.06040 65 2PZ 0.05278 -0.02015 -0.04129 0.00252 0.03274 66 3S -0.26339 -0.13123 -0.78769 -0.30383 1.33060 67 3PX 0.54945 0.08245 0.40511 0.48231 -0.35062 68 3PY -0.71772 0.08264 -0.28725 -0.69067 0.00569 69 3PZ 0.03618 0.11133 -0.15988 0.06733 0.17217 70 4XX -0.56401 0.12125 -0.18337 -0.33502 -0.04200 71 4YY 0.60425 -0.17987 0.07472 0.32339 0.06792 72 4ZZ -0.13352 0.13025 0.18106 0.00177 -0.12511 73 4XY 0.09433 0.18077 0.34377 0.14869 -0.35469 74 4XZ 0.10000 0.11252 0.20294 0.08920 -0.04021 75 4YZ -0.35711 -0.17955 -0.05322 -0.18034 0.00546 76 6 C 1S -0.05540 -0.04868 -0.01040 0.00075 0.04235 77 2S -0.03658 0.17422 -0.02885 -0.20469 -0.07118 78 2PX -0.14508 -0.26493 0.33604 0.40732 0.19730 79 2PY -0.19885 -0.19958 0.07904 0.19572 0.08635 80 2PZ -0.01228 -0.01304 -0.02647 -0.02101 -0.00513 81 3S 2.46999 1.09083 -0.24735 -0.62009 -1.60217 82 3PX -0.07867 -0.46491 1.06728 1.32640 -0.20357 83 3PY -0.93128 -0.43687 0.04527 -0.01371 0.79285 84 3PZ -0.17283 -0.04091 -0.09425 -0.26720 0.12217 85 4XX 0.20733 0.69292 0.20753 -0.12670 -0.60749 86 4YY 0.20387 -0.40999 -0.35479 -0.05608 0.49057 87 4ZZ -0.36963 -0.37156 0.02402 0.08759 0.19476 88 4XY 0.02914 0.36438 -0.71636 -0.67277 0.03182 89 4XZ -0.01007 0.02198 -0.13996 -0.04594 0.16765 90 4YZ 0.12062 -0.02325 -0.00454 0.10218 0.02277 91 7 H 1S 0.07208 -0.08629 -0.15646 0.02818 0.29325 92 2S -0.27401 -0.03584 0.10992 -0.01451 0.08908 93 8 H 1S -0.07208 -0.08629 -0.15646 -0.02818 -0.29325 94 2S 0.27401 -0.03584 0.10992 0.01451 -0.08908 95 9 H 1S 0.14757 0.19990 0.17535 -0.03479 0.22476 96 2S -0.24601 -0.02001 -0.08335 -0.02742 0.03529 97 10 H 1S -0.06626 -0.01483 -0.01268 -0.03113 0.01736 98 2S 0.02651 0.05399 -0.02063 -0.00313 0.02254 99 11 H 1S 0.10333 -0.08783 -0.07748 0.01833 0.04307 100 2S 0.03958 0.02027 -0.02455 -0.00970 -0.14330 101 12 H 1S -0.14757 0.19990 0.17535 0.03479 -0.22476 102 2S 0.24601 -0.02001 -0.08335 0.02742 -0.03529 103 13 H 1S 0.06626 -0.01483 -0.01268 0.03113 -0.01736 104 2S -0.02651 0.05399 -0.02063 0.00312 -0.02254 105 14 H 1S -0.10333 -0.08783 -0.07748 -0.01833 -0.04307 106 2S -0.03958 0.02027 -0.02455 0.00970 0.14330 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 -0.27963 0.13919 0.17575 0.08569 -0.24333 2 2S 1.84344 -0.90976 -0.92897 -0.44108 1.43541 3 2PX 0.00396 -0.10345 0.15546 0.14678 -0.11659 4 2PY -0.04557 -0.14528 0.06797 0.10166 0.06251 5 2PZ -0.00596 -0.00226 -0.00575 -0.00666 0.03071 6 3S 0.62374 -0.40993 -0.88282 -0.77979 1.70170 7 3PX -0.03368 -0.00591 -0.25715 -0.25135 0.31456 8 3PY 0.02298 0.16194 -0.04601 -0.03369 -0.16259 9 3PZ 0.00461 0.00351 0.04075 0.03647 -0.05839 10 4XX -1.12497 0.42554 0.75035 0.44641 -1.00282 11 4YY -0.99224 0.60424 0.59778 0.35784 -1.16254 12 4ZZ -1.08017 0.55318 0.67230 0.29697 -0.90421 13 4XY 0.00402 -0.05636 0.08099 0.12157 -0.10933 14 4XZ 0.00990 -0.00127 -0.00351 -0.01644 -0.01258 15 4YZ 0.02032 0.02239 -0.02345 -0.01155 -0.02996 16 2 C 1S -0.27963 -0.13919 0.17575 0.08569 0.24333 17 2S 1.84344 0.90976 -0.92897 -0.44108 -1.43541 18 2PX 0.00396 0.10345 0.15546 0.14678 0.11659 19 2PY 0.04557 -0.14528 -0.06797 -0.10166 0.06251 20 2PZ 0.00596 -0.00226 0.00575 0.00666 0.03071 21 3S 0.62374 0.40993 -0.88282 -0.77979 -1.70170 22 3PX -0.03368 0.00591 -0.25715 -0.25135 -0.31456 23 3PY -0.02298 0.16194 0.04601 0.03369 -0.16259 24 3PZ -0.00461 0.00351 -0.04075 -0.03647 -0.05839 25 4XX -1.12497 -0.42554 0.75035 0.44641 1.00282 26 4YY -0.99224 -0.60424 0.59778 0.35784 1.16254 27 4ZZ -1.08017 -0.55318 0.67230 0.29697 0.90421 28 4XY -0.00402 -0.05636 -0.08099 -0.12157 -0.10933 29 4XZ -0.00990 -0.00127 0.00351 0.01644 -0.01258 30 4YZ 0.02032 -0.02239 -0.02345 -0.01155 0.02996 31 3 C 1S -0.15423 -0.29764 -0.15022 -0.26763 -0.04993 32 2S 1.08276 1.85280 0.85751 1.52954 0.18194 33 2PX -0.09429 -0.00880 0.16063 0.03694 0.17079 34 2PY 0.06784 -0.04938 -0.06607 -0.14314 -0.07328 35 2PZ 0.00089 -0.01148 0.00393 -0.01663 0.01551 36 3S 0.22230 0.87025 0.68219 1.81963 0.47888 37 3PX 0.00211 -0.00410 -0.24112 0.06700 -0.25750 38 3PY -0.02901 0.03267 0.14487 0.44801 0.17134 39 3PZ 0.01189 0.00614 0.02046 0.08175 -0.02369 40 4XX -0.52891 -1.15413 -0.59309 -1.26208 -0.25502 41 4YY -0.60131 -1.15795 -0.61156 -1.03246 -0.19082 42 4ZZ -0.59618 -1.15499 -0.55077 -1.00191 -0.15761 43 4XY -0.04328 0.03134 0.15124 0.00858 0.14817 44 4XZ 0.00964 -0.00203 0.02212 -0.02881 0.01503 45 4YZ 0.00280 -0.00713 0.03446 -0.01930 -0.00297 46 4 C 1S -0.09182 -0.10198 -0.27309 0.21538 -0.24994 47 2S 0.56275 0.45019 1.48976 -1.14852 1.36345 48 2PX -0.04827 -0.04791 0.01424 -0.08877 0.02109 49 2PY 0.00805 -0.06553 0.01956 -0.02438 -0.06179 50 2PZ -0.00275 -0.02216 -0.01154 -0.00910 0.02084 51 3S 0.30116 0.59238 1.05837 -1.36809 1.65952 52 3PX 0.09426 0.02885 0.00747 0.27254 0.00209 53 3PY -0.08626 0.16052 -0.09274 0.05034 0.12195 54 3PZ -0.07184 0.04363 0.03896 -0.06535 -0.01082 55 4XX -0.31970 -0.24234 -1.00337 0.93026 -0.91209 56 4YY -0.31004 -0.37257 -0.91112 0.77930 -1.07318 57 4ZZ -0.35848 -0.38354 -1.05724 0.78602 -0.94061 58 4XY 0.04584 0.07324 0.03003 0.10513 -0.00160 59 4XZ 0.01899 0.03493 0.02542 0.04737 0.00440 60 4YZ -0.00736 0.03446 -0.03374 0.07517 0.06835 61 5 C 1S -0.09182 0.10198 -0.27309 0.21538 0.24994 62 2S 0.56275 -0.45019 1.48976 -1.14852 -1.36345 63 2PX -0.04827 0.04791 0.01424 -0.08877 -0.02109 64 2PY -0.00805 -0.06553 -0.01956 0.02438 -0.06179 65 2PZ 0.00275 -0.02216 0.01154 0.00910 0.02084 66 3S 0.30116 -0.59238 1.05837 -1.36809 -1.65952 67 3PX 0.09426 -0.02885 0.00747 0.27254 -0.00209 68 3PY 0.08626 0.16052 0.09274 -0.05034 0.12195 69 3PZ 0.07184 0.04363 -0.03896 0.06535 -0.01082 70 4XX -0.31970 0.24234 -1.00337 0.93026 0.91209 71 4YY -0.31004 0.37257 -0.91112 0.77930 1.07318 72 4ZZ -0.35848 0.38354 -1.05724 0.78602 0.94061 73 4XY -0.04584 0.07324 -0.03003 -0.10513 -0.00160 74 4XZ -0.01899 0.03493 -0.02542 -0.04737 0.00440 75 4YZ -0.00736 -0.03446 -0.03374 0.07517 -0.06835 76 6 C 1S -0.15423 0.29764 -0.15022 -0.26763 0.04993 77 2S 1.08276 -1.85280 0.85751 1.52954 -0.18194 78 2PX -0.09429 0.00880 0.16063 0.03694 -0.17079 79 2PY -0.06784 -0.04938 0.06607 0.14314 -0.07328 80 2PZ -0.00089 -0.01148 -0.00393 0.01663 0.01551 81 3S 0.22230 -0.87025 0.68219 1.81963 -0.47888 82 3PX 0.00211 0.00410 -0.24112 0.06700 0.25750 83 3PY 0.02901 0.03267 -0.14487 -0.44801 0.17134 84 3PZ -0.01189 0.00614 -0.02046 -0.08175 -0.02369 85 4XX -0.52891 1.15413 -0.59309 -1.26208 0.25502 86 4YY -0.60131 1.15795 -0.61156 -1.03246 0.19082 87 4ZZ -0.59618 1.15499 -0.55077 -1.00191 0.15761 88 4XY 0.04328 0.03134 -0.15124 -0.00858 0.14817 89 4XZ -0.00964 -0.00203 -0.02212 0.02881 0.01503 90 4YZ 0.00280 0.00713 0.03446 -0.01930 0.00297 91 7 H 1S 0.12890 -0.05295 -0.06415 -0.03156 0.06773 92 2S -0.24046 0.07153 0.06757 0.04230 -0.14236 93 8 H 1S 0.12890 0.05295 -0.06415 -0.03156 -0.06773 94 2S -0.24046 -0.07153 0.06757 0.04230 0.14236 95 9 H 1S 0.07922 0.12058 0.07728 0.08244 0.02683 96 2S -0.12292 -0.22120 -0.09179 -0.12081 -0.00691 97 10 H 1S 0.06571 0.01927 0.09783 0.00334 0.02178 98 2S -0.09994 -0.17781 -0.32740 0.21302 -0.29340 99 11 H 1S 0.02288 -0.02419 0.08231 -0.04595 -0.02847 100 2S -0.15973 0.08200 -0.26727 0.14748 0.26726 101 12 H 1S 0.07922 -0.12058 0.07728 0.08244 -0.02683 102 2S -0.12292 0.22120 -0.09179 -0.12081 0.00691 103 13 H 1S 0.06571 -0.01927 0.09783 0.00334 -0.02178 104 2S -0.09994 0.17781 -0.32740 0.21302 0.29340 105 14 H 1S 0.02288 0.02419 0.08231 -0.04595 0.02847 106 2S -0.15973 -0.08200 -0.26727 0.14748 -0.26726 106 V Eigenvalues -- 4.60242 1 1 C 1S 0.20181 2 2S -1.09517 3 2PX 0.15666 4 2PY -0.02337 5 2PZ -0.01228 6 3S -2.08012 7 3PX -0.55752 8 3PY 0.36124 9 3PZ 0.08319 10 4XX 0.86512 11 4YY 1.01231 12 4ZZ 0.71546 13 4XY 0.14876 14 4XZ 0.00524 15 4YZ 0.04613 16 2 C 1S -0.20181 17 2S 1.09517 18 2PX -0.15666 19 2PY -0.02337 20 2PZ -0.01228 21 3S 2.08012 22 3PX 0.55752 23 3PY 0.36124 24 3PZ 0.08319 25 4XX -0.86512 26 4YY -1.01231 27 4ZZ -0.71546 28 4XY 0.14876 29 4XZ 0.00524 30 4YZ -0.04613 31 3 C 1S 0.16089 32 2S -0.92108 33 2PX -0.09238 34 2PY 0.11559 35 2PZ 0.00896 36 3S -1.89205 37 3PX -0.06217 38 3PY -0.49220 39 3PZ -0.07187 40 4XX 0.91519 41 4YY 0.65584 42 4ZZ 0.57211 43 4XY -0.01871 44 4XZ 0.06603 45 4YZ -0.00214 46 4 C 1S -0.24732 47 2S 1.28129 48 2PX 0.05883 49 2PY -0.01889 50 2PZ 0.04634 51 3S 2.45932 52 3PX -0.23203 53 3PY 0.19084 54 3PZ -0.16297 55 4XX -0.99266 56 4YY -1.08152 57 4ZZ -0.87873 58 4XY -0.08129 59 4XZ -0.01537 60 4YZ 0.03348 61 5 C 1S 0.24732 62 2S -1.28129 63 2PX -0.05883 64 2PY -0.01889 65 2PZ 0.04634 66 3S -2.45932 67 3PX 0.23203 68 3PY 0.19084 69 3PZ -0.16297 70 4XX 0.99266 71 4YY 1.08152 72 4ZZ 0.87873 73 4XY -0.08129 74 4XZ -0.01537 75 4YZ -0.03348 76 6 C 1S -0.16089 77 2S 0.92108 78 2PX 0.09238 79 2PY 0.11559 80 2PZ 0.00896 81 3S 1.89205 82 3PX 0.06217 83 3PY -0.49220 84 3PZ -0.07187 85 4XX -0.91519 86 4YY -0.65584 87 4ZZ -0.57211 88 4XY -0.01871 89 4XZ 0.06603 90 4YZ 0.00214 91 7 H 1S -0.06611 92 2S 0.04924 93 8 H 1S 0.06611 94 2S -0.04924 95 9 H 1S -0.03558 96 2S 0.08995 97 10 H 1S -0.03138 98 2S -0.22426 99 11 H 1S 0.00601 100 2S 0.30359 101 12 H 1S 0.03558 102 2S -0.08995 103 13 H 1S 0.03138 104 2S 0.22426 105 14 H 1S -0.00601 106 2S -0.30359 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05262 2 2S -0.06340 0.32805 3 2PX -0.00157 0.00759 0.42456 4 2PY -0.00385 0.00258 0.00644 0.40688 5 2PZ 0.00006 -0.00097 -0.01072 0.00625 0.33770 6 3S -0.15761 0.24441 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44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99208 47 2S 0.68029 48 2PX 0.70624 49 2PY 0.69363 50 2PZ 0.71189 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25606 54 3PZ 0.33246 55 4XX 0.00163 56 4YY -0.00285 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00561 60 4YZ 0.00492 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70624 64 2PY 0.69363 65 2PZ 0.71189 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25606 69 3PZ 0.33246 70 4XX 0.00163 71 4YY -0.00285 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00561 75 4YZ 0.00492 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74277 79 2PY 0.73833 80 2PZ 0.56638 81 3S 0.53291 82 3PX 0.18346 83 3PY 0.23508 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.52574 98 2S 0.32476 99 11 H 1S 0.53050 100 2S 0.32998 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.53050 106 2S 0.32998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435981 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934232 0.371965 -0.028051 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028051 5 C -0.035436 -0.027372 -0.028051 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028051 0.371965 4.934232 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 11 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 12 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 13 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 14 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.003809 0.003142 -0.035830 2 C -0.047882 0.361585 -0.035830 -0.007369 0.000777 0.005068 3 C 0.005827 -0.050021 0.361438 -0.041263 0.003799 0.000278 4 C -0.000093 0.006482 -0.051529 0.359874 -0.032908 0.003777 5 C 0.006482 -0.000093 0.003777 -0.036899 0.364904 -0.051529 6 C -0.050021 0.005827 0.000278 0.001472 -0.029602 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000007 -0.000148 -0.008026 8 H -0.005102 0.614979 -0.008026 -0.000178 0.000009 -0.000167 9 H -0.000167 -0.008026 0.600692 0.002543 -0.000140 0.000013 10 H 0.000007 -0.000178 0.002543 0.606489 -0.006978 0.000035 11 H -0.000148 0.000009 -0.000140 -0.006978 0.599606 -0.004162 12 H -0.008026 -0.000167 0.000013 0.000035 -0.004162 0.600692 13 H -0.000178 0.000007 0.000035 0.006698 -0.037742 0.002543 14 H 0.000009 -0.000148 -0.004162 -0.037742 -0.000081 -0.000140 13 14 1 C -0.007369 0.000777 2 C 0.003809 0.003142 3 C 0.001472 -0.029602 4 C -0.036899 0.364904 5 C 0.359874 -0.032908 6 C -0.041263 0.003799 7 H -0.000178 0.000009 8 H 0.000007 -0.000148 9 H 0.000035 -0.004162 10 H 0.006698 -0.037742 11 H -0.037742 -0.000081 12 H 0.002543 -0.000140 13 H 0.606489 -0.006978 14 H -0.006978 0.599606 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122729 8 H 0.122729 9 H 0.126011 10 H 0.149503 11 H 0.139524 12 H 0.126011 13 H 0.149503 14 H 0.139524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009697 5 C -0.009697 6 C 0.002886 APT charges: 1 1 C 0.000927 2 C 0.000927 3 C -0.029413 4 C 0.103924 5 C 0.103924 6 C -0.029413 7 H 0.001357 8 H 0.001357 9 H -0.002467 10 H -0.043327 11 H -0.031001 12 H -0.002467 13 H -0.043327 14 H -0.031001 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002284 2 C 0.002284 3 C -0.031880 4 C 0.029596 5 C 0.029596 6 C -0.031880 Electronic spatial extent (au): = 508.2421 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= -38.5577 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= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8888 YYYY= -295.4449 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609478965D+02 E-N=-9.769113371720D+02 KE= 2.310703013223D+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 1.480501 9 O -0.734333 1.570672 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204781 14 O -0.437429 1.017482 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 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264766 25 V 0.097600 0.948796 26 V 0.139795 0.930361 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270642 30 V 0.173890 1.208531 31 V 0.194521 1.184216 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641254 35 V 0.269877 1.467273 36 V 0.342131 1.413705 37 V 0.408895 1.816891 38 V 0.482373 1.628604 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105783 44 V 0.601589 2.225641 45 V 0.608771 2.045150 46 V 0.637386 2.140980 47 V 0.643076 2.561527 48 V 0.648332 1.998515 49 V 0.661960 2.269028 50 V 0.724547 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578702 54 V 0.850222 2.671704 55 V 0.851674 2.756100 56 V 0.865269 2.638506 57 V 0.876678 2.647932 58 V 0.909485 2.725651 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506157 63 V 1.063317 2.192684 64 V 1.066504 2.232262 65 V 1.086373 2.133936 66 V 1.166672 2.259555 67 V 1.250755 2.325895 68 V 1.345360 2.443749 69 V 1.385947 2.442059 70 V 1.410979 2.481269 71 V 1.508578 2.637381 72 V 1.517438 2.712555 73 V 1.578981 2.734064 74 V 1.598498 2.740596 75 V 1.703700 2.741708 76 V 1.727591 3.076560 77 V 1.852888 3.098459 78 V 1.861000 3.120666 79 V 1.902087 3.181701 80 V 1.933572 3.448197 81 V 1.943596 3.337605 82 V 2.007152 3.402460 83 V 2.036411 3.319204 84 V 2.054975 3.426342 85 V 2.181406 3.483694 86 V 2.187770 3.600060 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383353 3.764998 91 V 2.389471 3.743272 92 V 2.520275 3.898883 93 V 2.530306 4.099590 94 V 2.559967 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552065 98 V 2.744467 4.443223 99 V 2.945961 4.824676 100 V 3.174900 4.902443 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226328 104 V 4.373298 10.217894 105 V 4.386616 10.231129 106 V 4.602417 10.324146 Total kinetic energy from orbitals= 2.310703013223D+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 --- -12.5879 -7.8187 -4.9403 -0.0002 0.0002 0.0009 Low frequencies --- 189.1891 300.9962 480.9315 Diagonal vibrational polarizability: 0.9949426 1.1421424 3.9889849 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 -- 189.1891 300.9958 480.9315 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 -0.09 0.02 -0.03 0.13 -0.11 0.11 0.04 2 6 -0.02 -0.01 0.09 -0.02 -0.03 0.13 0.11 0.11 0.04 3 6 -0.02 -0.01 0.05 0.00 0.00 -0.18 0.09 0.05 -0.05 4 6 0.04 -0.05 -0.14 -0.05 0.01 0.04 0.13 -0.13 0.07 5 6 0.04 0.05 0.14 0.05 0.01 0.04 -0.13 -0.13 0.07 6 6 -0.02 0.01 -0.05 0.00 0.00 -0.18 -0.09 0.05 -0.05 7 1 -0.04 0.04 -0.24 0.04 0.01 0.13 -0.17 0.06 -0.15 8 1 -0.04 -0.04 0.24 -0.04 0.01 0.13 0.17 0.06 -0.15 9 1 -0.06 -0.03 0.17 0.05 0.03 -0.45 -0.04 0.08 -0.34 10 1 0.29 -0.28 -0.18 -0.34 0.08 0.09 0.31 -0.33 0.03 11 1 -0.07 0.00 0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 12 1 -0.06 0.03 -0.17 -0.05 0.03 -0.45 0.04 0.08 -0.34 13 1 0.29 0.28 0.18 0.34 0.08 0.09 -0.31 -0.33 0.03 14 1 -0.07 0.00 -0.41 0.07 0.00 0.29 0.09 0.00 -0.19 4 5 6 A A A Frequencies -- 519.3756 572.5834 674.7486 Red. masses -- 2.1597 5.4060 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 -0.21 -0.03 -0.03 0.05 -0.04 0.02 2 6 0.00 0.02 -0.17 -0.21 0.03 0.03 -0.05 -0.04 0.02 3 6 -0.03 0.00 0.15 0.00 0.34 -0.01 -0.04 -0.01 0.06 4 6 0.01 -0.02 0.01 0.19 0.06 0.03 -0.02 0.04 0.01 5 6 0.01 0.02 -0.01 0.19 -0.06 -0.03 0.02 0.04 0.01 6 6 -0.03 0.00 -0.15 0.00 -0.34 0.01 0.04 -0.01 0.06 7 1 0.04 -0.08 0.52 -0.06 0.22 0.05 0.03 0.07 -0.43 8 1 0.04 0.08 -0.52 -0.06 -0.22 -0.05 -0.03 0.07 -0.43 9 1 -0.01 0.02 -0.02 0.07 0.36 -0.19 0.10 0.05 -0.45 10 1 0.31 -0.07 -0.04 0.18 0.07 0.03 0.19 0.02 -0.03 11 1 -0.13 0.05 0.23 0.03 0.19 -0.03 0.13 0.01 -0.16 12 1 -0.01 -0.02 0.02 0.07 -0.36 0.19 -0.10 0.05 -0.45 13 1 0.31 0.07 0.04 0.18 -0.07 -0.03 -0.19 0.02 -0.03 14 1 -0.13 -0.05 -0.23 0.03 -0.19 0.03 -0.13 0.01 -0.16 7 8 9 A A A Frequencies -- 765.2534 781.6815 858.7740 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0427 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 -0.02 0.01 -0.04 0.13 0.08 -0.02 -0.04 2 6 -0.09 -0.06 -0.02 0.01 0.04 -0.13 0.08 0.02 0.04 3 6 -0.02 0.05 -0.08 0.01 0.05 -0.03 0.10 0.13 0.03 4 6 -0.01 0.03 0.09 0.00 0.01 -0.03 -0.20 0.16 -0.06 5 6 0.01 0.03 0.09 0.00 -0.01 0.03 -0.20 -0.16 0.06 6 6 0.02 0.05 -0.08 0.01 -0.05 0.03 0.10 -0.13 -0.03 7 1 0.13 -0.06 0.23 -0.02 0.03 -0.26 0.14 0.04 0.05 8 1 -0.13 -0.06 0.23 -0.02 -0.03 0.26 0.14 -0.04 -0.05 9 1 0.07 0.02 0.16 -0.07 -0.02 0.62 0.31 0.15 -0.06 10 1 0.22 -0.42 0.03 -0.10 0.00 -0.01 0.05 0.04 -0.10 11 1 0.13 0.16 -0.31 0.03 -0.01 -0.04 -0.25 -0.29 0.30 12 1 -0.07 0.02 0.16 -0.07 0.02 -0.62 0.31 -0.15 0.06 13 1 -0.22 -0.42 0.03 -0.10 0.00 0.01 0.05 -0.04 0.10 14 1 -0.13 0.16 -0.31 0.03 0.01 0.04 -0.25 0.29 -0.30 10 11 12 A A A Frequencies -- 938.2285 971.2255 972.5732 Red. masses -- 2.2688 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 -0.05 -0.04 0.02 -0.12 0.20 0.06 0.02 -0.01 -0.08 2 6 0.05 -0.04 0.02 -0.12 -0.20 -0.06 -0.02 -0.01 -0.08 3 6 0.08 0.14 0.03 0.05 -0.09 0.00 -0.01 0.03 0.07 4 6 -0.15 -0.05 -0.03 0.03 0.09 -0.04 0.03 -0.02 0.00 5 6 0.15 -0.05 -0.03 0.03 -0.09 0.04 -0.03 -0.02 0.00 6 6 -0.08 0.14 0.03 0.05 0.09 0.00 0.01 0.03 0.07 7 1 -0.18 -0.24 -0.08 -0.04 0.38 0.05 0.07 -0.12 0.51 8 1 0.18 -0.24 -0.08 -0.04 -0.38 -0.05 -0.07 -0.12 0.51 9 1 0.23 0.15 0.05 0.42 -0.11 0.11 0.06 0.09 -0.43 10 1 -0.13 -0.16 -0.03 0.05 0.12 -0.04 0.02 0.08 0.01 11 1 0.33 -0.34 -0.04 0.11 -0.19 0.02 -0.01 -0.08 0.05 12 1 -0.23 0.15 0.05 0.42 0.11 -0.11 -0.06 0.09 -0.43 13 1 0.13 -0.16 -0.03 0.05 -0.12 0.04 -0.02 0.08 0.01 14 1 -0.33 -0.34 -0.04 0.11 0.19 -0.02 0.01 -0.08 0.05 13 14 15 A A A Frequencies -- 989.2772 1012.6117 1053.4394 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.08 0.17 -0.09 0.02 -0.01 0.02 0.00 2 6 -0.01 -0.02 0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 3 6 0.01 0.01 -0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 4 6 0.00 -0.02 -0.01 0.17 -0.09 -0.03 -0.02 -0.01 0.18 5 6 0.00 0.02 0.01 -0.17 -0.09 -0.03 -0.02 0.01 -0.18 6 6 0.01 -0.01 0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 7 1 0.07 -0.05 0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 8 1 0.07 0.05 -0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 9 1 -0.04 -0.04 0.39 0.00 0.14 0.21 0.02 -0.04 0.14 10 1 -0.06 -0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 11 1 0.01 0.03 -0.02 -0.26 -0.19 0.26 -0.28 0.02 0.29 12 1 -0.04 0.04 -0.39 0.00 0.14 0.21 0.02 0.04 -0.14 13 1 -0.06 0.04 0.00 0.09 0.21 0.02 0.48 0.12 -0.09 14 1 0.01 -0.03 0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 16 17 18 A A A Frequencies -- 1078.0503 1182.5798 1201.1934 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 2 6 -0.01 0.06 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 3 6 -0.05 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 -0.06 4 6 0.06 0.13 -0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.05 5 6 0.06 -0.13 0.01 -0.01 0.02 -0.02 0.01 -0.01 0.05 6 6 -0.05 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 7 1 -0.16 -0.34 0.04 0.22 0.39 0.03 -0.04 -0.07 0.05 8 1 -0.16 0.34 -0.04 0.22 -0.39 -0.03 0.04 -0.07 0.05 9 1 -0.16 -0.05 0.04 -0.42 0.02 -0.04 -0.13 -0.01 0.07 10 1 0.21 0.26 -0.04 0.05 0.01 0.01 0.37 0.47 0.00 11 1 0.18 -0.38 0.09 0.16 -0.30 0.04 0.20 -0.23 -0.05 12 1 -0.16 0.05 -0.04 -0.42 -0.02 0.04 0.13 -0.01 0.07 13 1 0.21 -0.26 0.04 0.05 -0.01 -0.01 -0.37 0.47 0.00 14 1 0.18 0.38 -0.09 0.16 0.30 -0.04 -0.20 -0.23 -0.05 19 20 21 A A A Frequencies -- 1213.4661 1280.9256 1369.8366 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 0.04 0.01 0.00 -0.02 -0.04 -0.01 2 6 -0.02 0.03 -0.01 0.04 -0.01 0.00 0.02 -0.04 -0.01 3 6 0.04 -0.03 -0.01 -0.03 -0.02 -0.03 0.05 -0.01 0.01 4 6 0.00 -0.02 0.00 0.01 0.06 -0.05 0.05 0.07 0.00 5 6 0.00 -0.02 0.00 0.01 -0.06 0.05 -0.05 0.07 0.00 6 6 -0.04 -0.03 -0.01 -0.03 0.02 0.03 -0.05 -0.01 0.01 7 1 0.21 0.37 0.05 0.13 0.19 0.00 0.16 0.30 0.03 8 1 -0.21 0.37 0.05 0.13 -0.19 0.00 -0.16 0.30 0.03 9 1 0.53 -0.04 0.08 -0.20 -0.02 0.00 -0.33 0.00 -0.04 10 1 0.05 0.07 0.00 0.10 0.37 -0.06 -0.12 -0.19 0.02 11 1 0.05 -0.12 0.02 -0.27 0.42 0.00 0.23 -0.39 0.03 12 1 -0.53 -0.04 0.08 -0.20 0.02 0.00 0.33 0.00 -0.04 13 1 -0.05 0.07 0.00 0.10 -0.37 0.06 0.12 -0.19 0.02 14 1 -0.05 -0.12 0.02 -0.27 -0.42 0.00 -0.23 -0.39 0.03 22 23 24 A A A Frequencies -- 1379.4020 1418.5326 1456.0628 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 0.02 0.01 0.00 -0.01 -0.06 -0.01 -0.01 0.14 0.02 2 6 0.02 -0.01 0.00 0.01 -0.06 -0.01 -0.01 -0.14 -0.02 3 6 -0.03 -0.03 0.01 0.09 0.04 0.02 0.10 0.04 0.02 4 6 0.05 0.14 0.03 -0.10 -0.06 0.00 -0.01 0.00 0.00 5 6 0.05 -0.14 -0.03 0.10 -0.06 0.00 -0.01 0.00 0.00 6 6 -0.03 0.03 -0.01 -0.09 0.04 0.02 0.10 -0.04 -0.02 7 1 0.06 0.08 0.02 0.22 0.38 0.03 -0.28 -0.35 -0.03 8 1 0.06 -0.08 -0.02 -0.22 0.38 0.03 -0.28 0.35 0.03 9 1 -0.13 -0.02 -0.02 -0.30 0.06 -0.03 -0.49 0.05 -0.06 10 1 -0.26 -0.59 0.05 0.12 0.13 -0.03 -0.10 0.01 0.00 11 1 -0.12 0.10 0.00 -0.16 0.36 -0.03 -0.08 0.04 0.06 12 1 -0.13 0.02 0.02 0.30 0.06 -0.03 -0.49 -0.05 0.06 13 1 -0.26 0.59 -0.05 -0.12 0.13 -0.03 -0.10 -0.01 0.00 14 1 -0.12 -0.10 0.00 0.16 0.36 -0.03 -0.08 -0.04 -0.06 25 26 27 A A A Frequencies -- 1499.0527 1510.5901 1659.4701 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.25 0.28 0.01 2 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.25 -0.28 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 0.16 -0.03 4 6 -0.04 0.03 -0.03 0.05 -0.03 0.03 0.03 -0.03 0.02 5 6 0.04 0.03 -0.03 0.05 0.03 -0.03 0.03 0.03 -0.02 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 -0.16 0.03 7 1 -0.01 -0.03 0.00 0.02 0.02 0.01 0.04 -0.17 -0.04 8 1 0.01 -0.03 0.00 0.02 -0.02 -0.01 0.04 0.17 0.04 9 1 -0.01 0.00 0.00 0.06 -0.01 0.01 0.24 0.19 0.07 10 1 0.42 -0.24 -0.09 -0.43 0.21 0.09 0.10 0.03 -0.01 11 1 -0.16 -0.10 0.47 -0.15 -0.10 0.47 0.21 -0.19 -0.08 12 1 0.01 0.00 0.00 0.06 0.01 -0.01 0.24 -0.19 -0.07 13 1 -0.42 -0.24 -0.09 -0.43 -0.21 -0.09 0.10 -0.03 0.01 14 1 0.16 -0.10 0.47 -0.15 0.10 -0.47 0.21 0.19 0.08 28 29 30 A A A Frequencies -- 1724.2951 2979.8662 2991.0234 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0664 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.01 0.00 -0.01 0.00 -0.05 -0.02 0.01 -0.05 5 6 0.04 0.01 0.00 -0.01 0.00 0.05 0.02 0.01 -0.05 6 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 10 1 -0.07 0.01 0.01 0.10 -0.02 0.69 0.09 -0.01 0.68 11 1 0.12 -0.03 -0.11 0.04 0.03 0.04 -0.13 -0.08 -0.09 12 1 0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 0.07 0.01 0.01 0.10 0.02 -0.69 -0.09 -0.01 0.68 14 1 -0.12 -0.03 -0.11 0.04 -0.03 -0.04 0.13 -0.08 -0.09 31 32 33 A A A Frequencies -- 3075.6358 3075.9601 3166.1217 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3609 41.9965 0.2022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 0.04 -0.03 -0.04 -0.04 0.03 0.03 0.00 0.00 0.00 5 6 -0.04 -0.03 -0.04 -0.04 -0.03 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 9 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.42 0.05 10 1 0.03 -0.01 0.16 -0.02 0.01 -0.05 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 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.42 0.05 13 1 -0.03 -0.01 0.16 -0.02 -0.01 0.05 0.00 0.00 0.00 14 1 -0.52 0.33 0.29 0.54 -0.35 -0.29 -0.02 0.01 0.01 34 35 36 A A A Frequencies -- 3173.2062 3187.6906 3197.0589 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3289 58.2536 23.5383 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.04 0.01 0.01 -0.05 0.02 0.01 2 6 0.03 0.02 0.01 0.04 0.01 0.01 -0.05 -0.02 -0.01 3 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.05 0.01 0.00 0.05 0.01 0.00 0.04 0.00 7 1 -0.35 0.19 0.06 0.38 -0.19 -0.07 0.50 -0.27 -0.09 8 1 -0.35 -0.19 -0.06 -0.38 -0.19 -0.07 0.50 0.27 0.09 9 1 0.00 0.57 0.06 0.00 -0.56 -0.06 0.00 0.40 0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 12 1 0.00 -0.57 -0.06 0.00 -0.56 -0.06 0.00 -0.40 -0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 -0.03 0.02 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03716 358.00144 674.92198 X 1.00000 0.00000 0.00000 Y 0.00000 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: 272.20 433.07 691.95 747.26 823.82 (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 4287.36 4303.41 4425.15 4425.62 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 0.328043D-43 -43.484070 -100.125771 Total V=0 0.994785D+13 12.997729 29.928378 Vib (Bot) 0.110805D-55 -55.955442 -128.842166 Vib (Bot) 1 0.105820D+01 0.024566 0.056566 Vib (Bot) 2 0.631471D+00 -0.199647 -0.459703 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310962D+00 -0.507292 -1.168083 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336014D+01 0.526357 1.211982 Vib (V=0) 1 0.167038D+01 0.222814 0.513049 Vib (V=0) 2 0.130545D+01 0.115761 0.266551 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 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 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007814 0.000016620 0.000001089 2 6 0.000007814 -0.000016619 -0.000001086 3 6 -0.000016779 -0.000000044 0.000000901 4 6 0.000018451 0.000010494 0.000007114 5 6 0.000018450 -0.000010495 -0.000007119 6 6 -0.000016779 0.000000039 -0.000000894 7 1 -0.000001270 -0.000002014 -0.000001837 8 1 -0.000001270 0.000002015 0.000001835 9 1 -0.000001333 0.000000265 0.000003149 10 1 -0.000001338 -0.000002023 -0.000004281 11 1 -0.000005546 -0.000000656 -0.000001056 12 1 -0.000001333 -0.000000264 -0.000003153 13 1 -0.000001335 0.000002028 0.000004281 14 1 -0.000005545 0.000000655 0.000001057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018451 RMS 0.000007557 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012492 RMS 0.000003247 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= 76.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018792 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 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R2 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R9 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R10 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R11 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R12 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R13 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A2 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A3 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A4 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A5 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A8 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A9 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A10 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A11 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A12 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A13 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A14 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A15 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A16 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A17 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A18 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A19 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A20 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A21 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A22 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A23 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A24 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 D1 0.24079 0.00000 0.00000 -0.00014 -0.00014 0.24065 D2 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D3 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D4 0.20058 0.00000 0.00000 -0.00013 -0.00013 0.20045 D5 0.03376 0.00000 0.00000 0.00000 0.00000 0.03376 D6 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D7 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D8 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D9 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D10 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D11 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D12 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D13 -0.52510 0.00000 0.00000 0.00023 0.00023 -0.52487 D14 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D15 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D16 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D17 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D18 0.53607 0.00000 0.00000 0.00025 0.00025 0.53632 D19 0.73683 0.00000 0.00000 -0.00034 -0.00034 0.73648 D20 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D21 -1.36246 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D22 -1.36246 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D23 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D24 2.82143 0.00000 0.00000 -0.00040 -0.00040 2.82103 D25 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D26 -1.22977 0.00000 0.00000 -0.00043 -0.00043 -1.23019 D27 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D28 -0.52510 0.00000 0.00000 0.00023 0.00023 -0.52487 D29 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D30 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D31 0.53607 0.00000 0.00000 0.00025 0.00025 0.53632 D32 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D33 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000619 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-4.712723D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5487 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5487 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.4323 -DE/DX = 0.0 ! ! A12 A(3,4,14) 110.8645 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5317 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.9451 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9697 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9451 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5317 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8645 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.4323 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9697 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7962 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3556 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3556 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4925 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9342 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.906 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.8888 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9342 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.9059 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0858 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8342 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -153.2283 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.8572 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.2228 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 30.7147 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.2172 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8784 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -78.0634 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.0634 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.5978 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 161.6561 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 165.8784 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -70.4604 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 45.5978 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0858 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 153.8572 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.2284 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 30.7147 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 90.8342 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -85.2228 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RB3LYP|6-31G(d)|C6H8|GCW114|30-Jan -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||cyclohexadiene_B3LYP_02_opt_3001||0,1|C,-1.6512070586,1.48074 49963,0.0379428614|C,-1.6512249379,0.0328462595,-0.1992593016|C,-0.504 7023967,-0.6667015991,-0.1733026575|C,0.8042342889,0.0206567058,0.1447 066232|C,0.8042533676,1.4928727998,-0.3060165399|C,-0.5046668599,2.180 2640309,0.0119893222|H,-2.6019008975,1.9782976183,0.2163944172|H,-2.60 19308071,-0.4646824943,-0.3777133057|H,-0.5067497745,-1.7452669681,-0. 3153986655|H,0.9700288145,-0.0315633965,1.234581093|H,1.6461039094,2.0 245125948,0.1529775752|H,-0.5066874717,3.2588294244,0.154085514|H,0.97 00519441,1.5450886162,-1.3958905977|H,1.6460726194,-0.5110042179,-0.31 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Clark Job cpu time: 0 days 0 hours 2 minutes 18.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 30 16:32:31 2017.