Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9664. 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 22-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\R EACTANTS\cyclohexadiene_OP_631.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultr afine pop=full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.28347 0.73086 -0.00005 C 0.13358 1.42106 -0.00006 C -1.21763 0.77142 0.00015 C -1.21763 -0.77143 -0.00014 C 0.13359 -1.42106 0.00002 C 1.28348 -0.73085 0.00008 H 2.25343 1.22338 -0.00017 H 0.1166 2.50972 -0.00019 H -1.78306 1.13556 0.88429 H -1.78348 -1.13589 0.88358 H 0.11662 -2.50972 0.00006 H 2.25344 -1.22336 0.0002 H -1.78356 1.13589 -0.88352 H -1.78311 -1.13559 -0.88423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3411 estimate D2E/DX2 ! ! R2 R(1,6) 1.4617 estimate D2E/DX2 ! ! R3 R(1,7) 1.0878 estimate D2E/DX2 ! ! R4 R(2,3) 1.4993 estimate D2E/DX2 ! ! R5 R(2,8) 1.0888 estimate D2E/DX2 ! ! R6 R(3,4) 1.5428 estimate D2E/DX2 ! ! R7 R(3,9) 1.1109 estimate D2E/DX2 ! ! R8 R(3,13) 1.1108 estimate D2E/DX2 ! ! R9 R(4,5) 1.4993 estimate D2E/DX2 ! ! R10 R(4,10) 1.1109 estimate D2E/DX2 ! ! R11 R(4,14) 1.1109 estimate D2E/DX2 ! ! R12 R(5,6) 1.3411 estimate D2E/DX2 ! ! R13 R(5,11) 1.0888 estimate D2E/DX2 ! ! R14 R(6,12) 1.0878 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.9736 estimate D2E/DX2 ! ! A2 A(2,1,7) 122.1065 estimate D2E/DX2 ! ! A3 A(6,1,7) 116.9199 estimate D2E/DX2 ! ! A4 A(1,2,3) 123.3491 estimate D2E/DX2 ! ! A5 A(1,2,8) 121.8669 estimate D2E/DX2 ! ! A6 A(3,2,8) 114.784 estimate D2E/DX2 ! ! A7 A(2,3,4) 115.6773 estimate D2E/DX2 ! ! A8 A(2,3,9) 108.4701 estimate D2E/DX2 ! ! A9 A(2,3,13) 108.473 estimate D2E/DX2 ! ! A10 A(4,3,9) 109.1446 estimate D2E/DX2 ! ! A11 A(4,3,13) 109.1449 estimate D2E/DX2 ! ! A12 A(9,3,13) 105.4426 estimate D2E/DX2 ! ! A13 A(3,4,5) 115.6773 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.144 estimate D2E/DX2 ! ! A15 A(3,4,14) 109.1455 estimate D2E/DX2 ! ! A16 A(5,4,10) 108.4719 estimate D2E/DX2 ! ! A17 A(5,4,14) 108.4711 estimate D2E/DX2 ! ! A18 A(10,4,14) 105.4428 estimate D2E/DX2 ! ! A19 A(4,5,6) 123.3491 estimate D2E/DX2 ! ! A20 A(4,5,11) 114.784 estimate D2E/DX2 ! ! A21 A(6,5,11) 121.867 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.9736 estimate D2E/DX2 ! ! A23 A(1,6,12) 116.9199 estimate D2E/DX2 ! ! A24 A(5,6,12) 122.1065 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0043 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.998 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9971 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0006 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0086 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9928 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9901 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0086 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0218 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 122.9508 estimate D2E/DX2 ! ! D11 D(1,2,3,13) -122.997 estimate D2E/DX2 ! ! D12 D(8,2,3,4) 179.9803 estimate D2E/DX2 ! ! D13 D(8,2,3,9) -57.0471 estimate D2E/DX2 ! ! D14 D(8,2,3,13) 57.0051 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0263 estimate D2E/DX2 ! ! D16 D(2,3,4,10) 122.6442 estimate D2E/DX2 ! ! D17 D(2,3,4,14) -122.5917 estimate D2E/DX2 ! ! D18 D(9,3,4,5) -122.5897 estimate D2E/DX2 ! ! D19 D(9,3,4,10) 0.0282 estimate D2E/DX2 ! ! D20 D(9,3,4,14) 114.7923 estimate D2E/DX2 ! ! D21 D(13,3,4,5) 122.6464 estimate D2E/DX2 ! ! D22 D(13,3,4,10) -114.7357 estimate D2E/DX2 ! ! D23 D(13,3,4,14) 0.0284 estimate D2E/DX2 ! ! D24 D(3,4,5,6) -0.0161 estimate D2E/DX2 ! ! D25 D(3,4,5,11) 179.9857 estimate D2E/DX2 ! ! D26 D(10,4,5,6) -122.9893 estimate D2E/DX2 ! ! D27 D(10,4,5,11) 57.0125 estimate D2E/DX2 ! ! D28 D(14,4,5,6) 122.9583 estimate D2E/DX2 ! ! D29 D(14,4,5,11) -57.0398 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -0.0017 estimate D2E/DX2 ! ! D31 D(4,5,6,12) 179.9997 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 179.9964 estimate D2E/DX2 ! ! D33 D(11,5,6,12) -0.0022 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 1.283471 0.730861 -0.000054 2 6 0 0.133577 1.421059 -0.000063 3 6 0 -1.217634 0.771416 0.000152 4 6 0 -1.217627 -0.771427 -0.000139 5 6 0 0.133591 -1.421058 0.000022 6 6 0 1.283478 -0.730850 0.000078 7 1 0 2.253427 1.223378 -0.000166 8 1 0 0.116597 2.509723 -0.000193 9 1 0 -1.783060 1.135557 0.884291 10 1 0 -1.783484 -1.135893 0.883584 11 1 0 0.116620 -2.509722 0.000060 12 1 0 2.253438 -1.223357 0.000200 13 1 0 -1.783558 1.135892 -0.883519 14 1 0 -1.783110 -1.135587 -0.884228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341130 0.000000 3 C 2.501434 1.499269 0.000000 4 C 2.917595 2.575412 1.542843 0.000000 5 C 2.439873 2.842117 2.575413 1.499270 0.000000 6 C 1.461711 2.439874 2.917596 2.501434 1.341129 7 H 1.087836 2.129047 3.500362 4.003431 3.389210 8 H 2.127427 1.088796 2.191320 3.542047 3.930818 9 H 3.217057 2.130045 1.110859 2.176814 3.315383 10 H 3.697540 3.315714 2.176802 1.110854 2.130065 11 H 3.444259 3.930818 3.542047 2.191320 1.088796 12 H 2.181698 3.389210 4.003431 3.500362 2.129046 13 H 3.217332 2.130075 1.110850 2.176810 3.315735 14 H 3.697203 3.315400 2.176821 1.110854 2.130055 6 7 8 9 10 6 C 0.000000 7 H 2.181698 0.000000 8 H 3.444260 2.494138 0.000000 9 H 3.697156 4.133183 2.505861 0.000000 10 H 3.217281 4.758553 4.204983 2.271450 0.000000 11 H 2.127426 4.301393 5.019445 4.204606 2.505677 12 H 1.087835 2.446735 4.301392 4.758089 4.133371 13 H 3.697591 4.133426 2.505647 1.767810 2.878135 14 H 3.217106 4.758142 4.204603 2.878499 1.767812 11 12 13 14 11 H 0.000000 12 H 2.494138 0.000000 13 H 4.204984 4.758608 0.000000 14 H 2.505830 4.133236 2.271479 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 1.283467 0.730868 -0.000054 2 6 0 0.133569 1.421060 -0.000063 3 6 0 -1.217639 0.771409 0.000152 4 6 0 -1.217623 -0.771434 -0.000139 5 6 0 0.133599 -1.421057 0.000022 6 6 0 1.283482 -0.730843 0.000078 7 1 0 2.253420 1.223391 -0.000166 8 1 0 0.116582 2.509724 -0.000193 9 1 0 -1.783067 1.135547 0.884291 10 1 0 -1.783478 -1.135903 0.883584 11 1 0 0.116634 -2.509721 0.000060 12 1 0 2.253445 -1.223344 0.000200 13 1 0 -1.783565 1.135882 -0.883519 14 1 0 -1.783104 -1.135597 -0.884228 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0725708 4.9688809 2.5911643 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.425400483426 1.381141218180 -0.000102259953 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 2.425400483426 1.381141218180 -0.000102259953 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 2.425400483426 1.381141218180 -0.000102259953 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.425400483426 1.381141218180 -0.000102259953 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.252408235492 2.685413910163 -0.000119267488 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.252408235492 2.685413910163 -0.000119267488 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.252408235492 2.685413910163 -0.000119267488 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.252408235492 2.685413910163 -0.000119267488 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.301003437136 1.457751861191 0.000287023631 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 -2.301003437136 1.457751861191 0.000287023631 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 -2.301003437136 1.457751861191 0.000287023631 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.301003437136 1.457751861191 0.000287023631 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.300973430147 -1.457798874725 -0.000262886674 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 -2.300973430147 -1.457798874725 -0.000262886674 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 -2.300973430147 -1.457798874725 -0.000262886674 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.300973430147 -1.457798874725 -0.000262886674 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 0.252465600579 -2.685408857214 0.000041359233 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 0.252465600579 -2.685408857214 0.000041359233 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 0.252465600579 -2.685408857214 0.000041359233 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 0.252465600579 -2.685408857214 0.000041359233 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.425429608078 -1.381092257124 0.000147183897 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 2.425429608078 -1.381092257124 0.000147183897 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 2.425429608078 -1.381092257124 0.000147183897 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.425429608078 -1.381092257124 0.000147183897 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.258346328066 2.311874012534 -0.000313909280 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 4.258346328066 2.311874012534 -0.000313909280 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.220308846191 4.742690536198 -0.000364931885 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 0.220308846191 4.742690536198 -0.000364931885 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -3.369507685679 2.145872475748 1.671067597034 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 -3.369507685679 2.145872475748 1.671067597034 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.370284226823 -2.146545953335 1.669731560658 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -3.370284226823 -2.146545953335 1.669731560658 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.220406897943 -4.742685852477 0.000113168826 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 0.220406897943 -4.742685852477 0.000113168826 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 4.258393724071 -2.311785057016 0.000377730485 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 4.258393724071 -2.311785057016 0.000377730485 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.370448772937 2.146505528586 -1.669609157943 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.370448772937 2.146505528586 -1.669609157943 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.369577472577 -2.145967693071 -1.670948973771 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 -3.369577472577 -2.145967693071 -1.670948973771 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 217.7498454270 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= 9.71D-04 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=17066812. 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) = -233.414657081 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0101 ********************************************************************** 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 -- -10.18727 -10.18707 -10.18023 -10.18022 -10.17671 Alpha occ. eigenvalues -- -10.17638 -0.82844 -0.73704 -0.73613 -0.61347 Alpha occ. eigenvalues -- -0.58558 -0.49862 -0.46650 -0.45171 -0.42142 Alpha occ. eigenvalues -- -0.40736 -0.38162 -0.36039 -0.32744 -0.31553 Alpha occ. eigenvalues -- -0.30257 -0.19967 Alpha virt. eigenvalues -- -0.01669 0.08819 0.10741 0.12555 0.12813 Alpha virt. eigenvalues -- 0.14599 0.16955 0.17169 0.19619 0.22989 Alpha virt. eigenvalues -- 0.23849 0.25390 0.27466 0.34753 0.45800 Alpha virt. eigenvalues -- 0.48642 0.52135 0.54066 0.54145 0.58377 Alpha virt. eigenvalues -- 0.59354 0.61486 0.63672 0.63736 0.64446 Alpha virt. eigenvalues -- 0.66772 0.68824 0.70439 0.70966 0.77006 Alpha virt. eigenvalues -- 0.83912 0.85191 0.85842 0.87685 0.87864 Alpha virt. eigenvalues -- 0.91424 0.91930 0.93723 0.93935 0.94541 Alpha virt. eigenvalues -- 0.97264 1.06361 1.12697 1.18851 1.20895 Alpha virt. eigenvalues -- 1.27107 1.33522 1.46673 1.48198 1.50693 Alpha virt. eigenvalues -- 1.51575 1.69779 1.71489 1.83408 1.84280 Alpha virt. eigenvalues -- 1.89257 1.89698 1.90810 1.99826 2.01010 Alpha virt. eigenvalues -- 2.02173 2.12405 2.16227 2.19623 2.21939 Alpha virt. eigenvalues -- 2.23207 2.33595 2.35589 2.43107 2.49063 Alpha virt. eigenvalues -- 2.55456 2.59688 2.64351 2.66749 2.69600 Alpha virt. eigenvalues -- 2.73221 2.98699 3.23303 4.08401 4.16656 Alpha virt. eigenvalues -- 4.17498 4.34742 4.40405 4.67654 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18727 -10.18707 -10.18023 -10.18022 -10.17671 1 1 C 1S 0.00026 0.00067 0.07645 0.08230 0.69713 2 2S -0.00011 0.00026 0.00327 0.00361 0.03462 3 2PX 0.00011 0.00002 0.00024 0.00027 -0.00008 4 2PY 0.00001 -0.00004 -0.00018 -0.00005 0.00008 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00031 -0.00455 0.00612 0.00232 -0.00807 7 3PX -0.00007 0.00233 -0.00365 -0.00146 0.00120 8 3PY 0.00035 0.00198 -0.00046 0.00026 -0.00068 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00001 0.00004 -0.00090 -0.00095 -0.00657 11 4YY 0.00002 0.00002 -0.00093 -0.00097 -0.00686 12 4ZZ -0.00009 0.00007 -0.00089 -0.00093 -0.00683 13 4XY -0.00004 -0.00001 0.00002 0.00006 -0.00006 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.01283 0.01321 0.70325 0.69141 -0.08328 17 2S 0.00040 0.00026 0.03524 0.03434 -0.00462 18 2PX 0.00016 0.00008 -0.00015 -0.00010 -0.00021 19 2PY 0.00016 0.00005 -0.00015 -0.00006 0.00021 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00293 0.00725 -0.01376 -0.00991 0.00472 22 3PX -0.00181 -0.00178 0.00003 0.00016 0.00117 23 3PY -0.00123 -0.00353 0.00347 0.00118 -0.00150 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00041 -0.00041 -0.00649 -0.00637 0.00058 26 4YY -0.00021 -0.00026 -0.00656 -0.00650 0.00066 27 4ZZ -0.00029 -0.00030 -0.00667 -0.00671 0.00067 28 4XY -0.00010 -0.00009 -0.00010 -0.00012 0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.70195 0.70225 -0.01356 -0.01285 0.00125 32 2S 0.03519 0.03605 -0.00103 -0.00081 0.00001 33 2PX 0.00003 0.00001 -0.00015 -0.00020 -0.00004 34 2PY 0.00006 -0.00006 -0.00007 0.00000 -0.00001 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.01050 -0.02133 0.00584 0.00242 -0.00043 37 3PX -0.00073 -0.00225 0.00266 0.00131 -0.00026 38 3PY -0.00121 0.00284 -0.00087 0.00022 0.00008 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00645 -0.00621 -0.00014 -0.00012 0.00003 41 4YY -0.00668 -0.00598 -0.00006 -0.00004 0.00001 42 4ZZ -0.00635 -0.00605 0.00003 0.00003 -0.00005 43 4XY -0.00001 0.00005 -0.00018 -0.00015 0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.70199 -0.70221 0.01336 -0.01307 0.00125 47 2S 0.03519 -0.03605 0.00102 -0.00083 0.00001 48 2PX 0.00003 -0.00001 0.00015 -0.00021 -0.00004 49 2PY -0.00006 -0.00006 -0.00007 0.00000 0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.01050 0.02133 -0.00580 0.00251 -0.00043 52 3PX -0.00073 0.00225 -0.00264 0.00136 -0.00026 53 3PY 0.00121 0.00284 -0.00087 -0.00020 -0.00008 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00645 0.00621 0.00014 -0.00012 0.00003 56 4YY -0.00668 0.00598 0.00006 -0.00004 0.00001 57 4ZZ -0.00635 0.00605 -0.00003 0.00003 -0.00005 58 4XY 0.00001 0.00005 -0.00017 0.00015 -0.00003 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.01283 -0.01321 -0.69228 0.70239 -0.08324 62 2S 0.00040 -0.00026 -0.03470 0.03489 -0.00462 63 2PX 0.00016 -0.00008 0.00015 -0.00010 -0.00021 64 2PY -0.00016 0.00005 -0.00015 0.00006 -0.00021 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00293 -0.00725 0.01360 -0.01013 0.00471 67 3PX -0.00181 0.00178 -0.00002 0.00016 0.00117 68 3PY 0.00123 -0.00353 0.00345 -0.00124 0.00150 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00041 0.00041 0.00639 -0.00648 0.00058 71 4YY -0.00021 0.00026 0.00646 -0.00660 0.00066 72 4ZZ -0.00029 0.00030 0.00656 -0.00681 0.00067 73 4XY 0.00010 -0.00009 -0.00010 0.00012 -0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00026 -0.00067 -0.07514 0.08349 0.69682 77 2S -0.00011 -0.00026 -0.00321 0.00366 0.03461 78 2PX 0.00011 -0.00002 -0.00024 0.00027 -0.00008 79 2PY -0.00001 -0.00004 -0.00018 0.00006 -0.00008 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00031 0.00455 -0.00609 0.00242 -0.00806 82 3PX -0.00007 -0.00233 0.00363 -0.00152 0.00120 83 3PY -0.00035 0.00198 -0.00046 -0.00025 0.00068 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00001 -0.00004 0.00089 -0.00097 -0.00656 86 4YY 0.00002 -0.00002 0.00091 -0.00099 -0.00686 87 4ZZ -0.00009 -0.00007 0.00087 -0.00095 -0.00683 88 4XY 0.00004 -0.00001 0.00001 -0.00006 0.00006 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00003 -0.00010 0.00004 -0.00004 -0.00031 92 2S 0.00007 -0.00069 0.00080 0.00044 0.00117 93 8 H 1S -0.00006 0.00002 -0.00033 -0.00026 0.00002 94 2S 0.00041 0.00063 0.00064 0.00122 0.00016 95 9 H 1S -0.00007 0.00029 -0.00019 -0.00008 0.00002 96 2S 0.00190 0.00200 0.00043 0.00023 -0.00003 97 10 H 1S -0.00007 -0.00029 0.00019 -0.00008 0.00002 98 2S 0.00190 -0.00200 -0.00042 0.00024 -0.00003 99 11 H 1S -0.00006 -0.00002 0.00032 -0.00026 0.00002 100 2S 0.00041 -0.00063 -0.00062 0.00123 0.00016 101 12 H 1S -0.00003 0.00010 -0.00004 -0.00004 -0.00031 102 2S 0.00007 0.00069 -0.00080 0.00045 0.00117 103 13 H 1S -0.00007 0.00029 -0.00019 -0.00008 0.00002 104 2S 0.00189 0.00200 0.00043 0.00023 -0.00003 105 14 H 1S -0.00007 -0.00029 0.00019 -0.00008 0.00002 106 2S 0.00190 -0.00200 -0.00042 0.00024 -0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -10.17638 -0.82844 -0.73704 -0.73613 -0.61347 1 1 C 1S -0.69790 -0.09453 0.10649 -0.06990 0.08318 2 2S -0.03532 0.18032 -0.20797 0.13872 -0.16898 3 2PX 0.00018 -0.05264 -0.00007 -0.06244 0.01484 4 2PY 0.00031 -0.02133 0.04083 0.08123 -0.10296 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 6 3S 0.01873 0.11821 -0.14838 0.09137 -0.12619 7 3PX -0.00467 -0.00433 -0.01083 0.00985 -0.02777 8 3PY -0.00336 -0.00395 0.00761 0.01900 -0.03011 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 10 4XX 0.00627 0.00287 0.00102 0.00650 -0.00397 11 4YY 0.00609 0.00303 -0.00539 -0.00701 0.00781 12 4ZZ 0.00653 -0.01049 0.01085 -0.00637 0.00686 13 4XY 0.00017 -0.00051 -0.00098 -0.00499 -0.00005 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.07620 -0.09374 0.01439 -0.12671 0.01783 17 2S 0.00436 0.17850 -0.02771 0.24692 -0.03546 18 2PX 0.00013 0.00793 -0.11168 0.01217 -0.18189 19 2PY -0.00017 -0.05252 0.01369 -0.01815 0.01183 20 2PZ 0.00000 0.00001 0.00001 0.00001 0.00002 21 3S -0.00916 0.11576 -0.02569 0.19463 -0.04440 22 3PX -0.00117 -0.00279 -0.02064 -0.00244 -0.04450 23 3PY 0.00388 -0.00324 0.00693 0.00357 0.00564 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00039 0.00356 0.00258 0.00321 0.00271 26 4YY -0.00050 0.00196 -0.00028 0.00069 -0.00019 27 4ZZ -0.00058 -0.01025 0.00159 -0.01243 0.00150 28 4XY -0.00004 -0.00083 0.00951 -0.00128 0.00824 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00090 -0.08919 -0.11022 -0.06646 -0.09820 32 2S -0.00032 0.16688 0.21349 0.12799 0.19863 33 2PX 0.00006 0.03724 -0.02441 0.04543 -0.01879 34 2PY 0.00002 -0.01944 -0.03959 0.06682 0.10272 35 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.00002 36 3S 0.00404 0.13016 0.18295 0.11274 0.19213 37 3PX 0.00143 0.00578 -0.01037 0.00605 -0.01433 38 3PY -0.00101 -0.00350 -0.00606 0.01586 0.04169 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 40 4XX -0.00008 0.00182 -0.00578 0.00611 -0.00096 41 4YY -0.00005 0.00173 0.00400 -0.00715 -0.01076 42 4ZZ -0.00007 -0.00343 0.00015 -0.00046 0.00520 43 4XY -0.00003 0.00064 -0.00125 0.00419 -0.00200 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00090 -0.08919 -0.11021 0.06649 0.09820 47 2S 0.00032 0.16688 0.21346 -0.12805 -0.19863 48 2PX -0.00006 0.03724 -0.02442 -0.04542 0.01878 49 2PY 0.00002 0.01944 0.03961 0.06680 0.10272 50 2PZ 0.00000 0.00001 0.00001 0.00000 0.00002 51 3S -0.00404 0.13016 0.18292 -0.11278 -0.19213 52 3PX -0.00143 0.00578 -0.01037 -0.00605 0.01432 53 3PY -0.00101 0.00350 0.00606 0.01585 0.04169 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 55 4XX 0.00008 0.00182 -0.00578 -0.00611 0.00096 56 4YY 0.00005 0.00173 0.00400 0.00715 0.01076 57 4ZZ 0.00007 -0.00343 0.00015 0.00046 -0.00520 58 4XY -0.00003 -0.00064 0.00125 0.00418 -0.00200 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.07623 -0.09374 0.01442 0.12670 -0.01783 62 2S -0.00436 0.17850 -0.02777 -0.24691 0.03546 63 2PX -0.00013 0.00793 -0.11168 -0.01215 0.18189 64 2PY -0.00017 0.05252 -0.01370 -0.01815 0.01184 65 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00002 66 3S 0.00916 0.11576 -0.02573 -0.19463 0.04440 67 3PX 0.00117 -0.00279 -0.02064 0.00244 0.04450 68 3PY 0.00388 0.00324 -0.00693 0.00357 0.00564 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 70 4XX 0.00039 0.00356 0.00258 -0.00321 -0.00271 71 4YY 0.00050 0.00196 -0.00028 -0.00069 0.00019 72 4ZZ 0.00058 -0.01025 0.00159 0.01243 -0.00150 73 4XY -0.00004 0.00083 -0.00951 -0.00127 0.00824 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.69820 -0.09453 0.10650 0.06987 -0.08318 77 2S 0.03534 0.18032 -0.20800 -0.13867 0.16898 78 2PX -0.00018 -0.05264 -0.00006 0.06244 -0.01484 79 2PY 0.00031 0.02133 -0.04081 0.08124 -0.10296 80 2PZ 0.00000 -0.00001 0.00001 0.00000 0.00001 81 3S -0.01873 0.11821 -0.14840 -0.09134 0.12618 82 3PX 0.00467 -0.00433 -0.01083 -0.00985 0.02777 83 3PY -0.00336 0.00395 -0.00760 0.01900 -0.03011 84 3PZ 0.00000 0.00000 0.00000 0.00000 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0.00052 0.00053 0.00014 0.00016 0.00000 97 10 H 1S 0.00000 -0.00007 0.00004 -0.00022 0.00000 98 2S 0.00005 0.00007 0.00024 -0.00196 -0.00003 99 11 H 1S -0.00320 -0.00058 -0.00089 0.00000 -0.00004 100 2S -0.01078 -0.00255 -0.00549 0.00000 -0.00073 101 12 H 1S 0.04188 0.03179 0.00857 0.00000 0.00443 102 2S 0.03434 0.02508 0.00804 0.00000 0.00457 103 13 H 1S 0.00002 0.00004 0.00001 0.00001 0.00000 104 2S 0.00052 0.00053 0.00014 0.00016 0.00000 105 14 H 1S 0.00000 -0.00007 0.00004 -0.00022 0.00000 106 2S 0.00005 0.00007 0.00024 -0.00196 -0.00003 86 87 88 89 90 86 4YY 0.00131 87 4ZZ 0.00009 0.00092 88 4XY 0.00000 0.00000 0.00135 89 4XZ 0.00000 0.00000 0.00000 0.00038 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 91 7 H 1S 0.00002 0.00000 0.00007 0.00000 0.00000 92 2S -0.00022 0.00008 0.00034 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00000 99 11 H 1S 0.00011 0.00000 0.00006 0.00000 0.00000 100 2S 0.00110 0.00009 0.00016 0.00000 0.00000 101 12 H 1S -0.00100 -0.00073 0.00300 0.00000 0.00000 102 2S -0.00178 -0.00083 0.00069 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 91 92 93 94 95 91 7 H 1S 0.21767 92 2S 0.11670 0.16831 93 8 H 1S -0.00001 -0.00095 0.21700 94 2S -0.00109 -0.00600 0.11512 0.16253 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00019 0.21406 96 2S 0.00000 -0.00017 -0.00031 -0.00026 0.11444 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00006 98 2S 0.00000 0.00001 0.00000 -0.00014 -0.00208 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00015 0.00000 0.00001 0.00000 101 12 H 1S -0.00001 -0.00089 0.00000 0.00000 0.00000 102 2S -0.00089 -0.00466 0.00000 -0.00015 0.00000 103 13 H 1S 0.00000 0.00000 -0.00001 -0.00019 -0.00043 104 2S 0.00000 -0.00017 -0.00031 -0.00027 -0.00761 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00000 -0.00014 0.00043 96 97 98 99 100 96 2S 0.15918 97 10 H 1S -0.00208 0.21406 98 2S -0.00891 0.11444 0.15917 99 11 H 1S 0.00000 -0.00001 -0.00031 0.21700 100 2S -0.00014 -0.00019 -0.00027 0.11512 0.16253 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00109 102 2S 0.00001 0.00000 -0.00017 -0.00095 -0.00600 103 13 H 1S -0.00761 0.00000 0.00043 0.00000 0.00000 104 2S -0.02437 0.00043 0.00397 0.00000 -0.00014 105 14 H 1S 0.00043 -0.00043 -0.00761 -0.00001 -0.00019 106 2S 0.00397 -0.00761 -0.02437 -0.00031 -0.00026 101 102 103 104 105 101 12 H 1S 0.21767 102 2S 0.11670 0.16831 103 13 H 1S 0.00000 0.00000 0.21406 104 2S 0.00000 0.00001 0.11444 0.15917 105 14 H 1S 0.00000 0.00000 -0.00006 -0.00208 0.21406 106 2S 0.00000 -0.00017 -0.00208 -0.00891 0.11444 106 106 2S 0.15918 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.70806 3 2PX 0.76187 4 2PY 0.73650 5 2PZ 0.57630 6 3S 0.50089 7 3PX 0.19896 8 3PY 0.19594 9 3PZ 0.43859 10 4XX 0.01143 11 4YY 0.00175 12 4ZZ -0.02430 13 4XY 0.01213 14 4XZ 0.00334 15 4YZ 0.00529 16 2 C 1S 1.99188 17 2S 0.70818 18 2PX 0.74981 19 2PY 0.73964 20 2PZ 0.56409 21 3S 0.52559 22 3PX 0.17237 23 3PY 0.22707 24 3PZ 0.42321 25 4XX 0.00094 26 4YY 0.01424 27 4ZZ -0.02445 28 4XY 0.00953 29 4XZ 0.00712 30 4YZ 0.00150 31 3 C 1S 1.99214 32 2S 0.67940 33 2PX 0.70762 34 2PY 0.69125 35 2PZ 0.71057 36 3S 0.59444 37 3PX 0.30488 38 3PY 0.26193 39 3PZ 0.33781 40 4XX -0.00154 41 4YY -0.00214 42 4ZZ 0.00452 43 4XY 0.00829 44 4XZ 0.01057 45 4YZ 0.00681 46 4 C 1S 1.99214 47 2S 0.67940 48 2PX 0.70762 49 2PY 0.69125 50 2PZ 0.71057 51 3S 0.59444 52 3PX 0.30488 53 3PY 0.26193 54 3PZ 0.33781 55 4XX -0.00154 56 4YY -0.00214 57 4ZZ 0.00452 58 4XY 0.00829 59 4XZ 0.01057 60 4YZ 0.00681 61 5 C 1S 1.99188 62 2S 0.70818 63 2PX 0.74981 64 2PY 0.73964 65 2PZ 0.56409 66 3S 0.52559 67 3PX 0.17237 68 3PY 0.22708 69 3PZ 0.42321 70 4XX 0.00094 71 4YY 0.01424 72 4ZZ -0.02445 73 4XY 0.00953 74 4XZ 0.00712 75 4YZ 0.00150 76 6 C 1S 1.99185 77 2S 0.70806 78 2PX 0.76187 79 2PY 0.73651 80 2PZ 0.57630 81 3S 0.50089 82 3PX 0.19896 83 3PY 0.19594 84 3PZ 0.43859 85 4XX 0.01143 86 4YY 0.00175 87 4ZZ -0.02430 88 4XY 0.01213 89 4XZ 0.00334 90 4YZ 0.00529 91 7 H 1S 0.53384 92 2S 0.34527 93 8 H 1S 0.53323 94 2S 0.34453 95 9 H 1S 0.52565 96 2S 0.32796 97 10 H 1S 0.52565 98 2S 0.32797 99 11 H 1S 0.53323 100 2S 0.34453 101 12 H 1S 0.53384 102 2S 0.34527 103 13 H 1S 0.52566 104 2S 0.32797 105 14 H 1S 0.52565 106 2S 0.32796 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.828310 0.676776 -0.022861 -0.032934 -0.030280 0.418331 2 C 0.676776 4.898670 0.372993 -0.028190 -0.030856 -0.030280 3 C -0.022861 0.372993 5.057048 0.338838 -0.028190 -0.032934 4 C -0.032934 -0.028190 0.338838 5.057048 0.372993 -0.022861 5 C -0.030280 -0.030856 -0.028190 0.372993 4.898671 0.676776 6 C 0.418331 -0.030280 -0.032934 -0.022861 0.676776 4.828309 7 H 0.362359 -0.050672 0.006558 -0.000128 0.006531 -0.049926 8 H -0.036452 0.360696 -0.056661 0.004691 0.000072 0.005686 9 H -0.001670 -0.034333 0.366054 -0.032461 0.001828 0.001465 10 H 0.001463 0.001831 -0.032458 0.366059 -0.034324 -0.001662 11 H 0.005686 0.000072 0.004691 -0.056661 0.360696 -0.036452 12 H -0.049926 0.006531 -0.000128 0.006558 -0.050672 0.362359 13 H -0.001661 -0.034322 0.366056 -0.032457 0.001831 0.001463 14 H 0.001465 0.001828 -0.032460 0.366052 -0.034331 -0.001668 7 8 9 10 11 12 1 C 0.362359 -0.036452 -0.001670 0.001463 0.005686 -0.049926 2 C -0.050672 0.360696 -0.034333 0.001831 0.000072 0.006531 3 C 0.006558 -0.056661 0.366054 -0.032458 0.004691 -0.000128 4 C -0.000128 0.004691 -0.032461 0.366059 -0.056661 0.006558 5 C 0.006531 0.000072 0.001828 -0.034324 0.360696 -0.050672 6 C -0.049926 0.005686 0.001465 -0.001662 -0.036452 0.362359 7 H 0.619386 -0.008054 -0.000172 0.000013 -0.000159 -0.006467 8 H -0.008054 0.609765 -0.000770 -0.000147 0.000009 -0.000159 9 H -0.000172 -0.000770 0.602115 -0.013137 -0.000147 0.000013 10 H 0.000013 -0.000147 -0.013137 0.602106 -0.000775 -0.000172 11 H -0.000159 0.000009 -0.000147 -0.000775 0.609765 -0.008054 12 H -0.006467 -0.000159 0.000013 -0.000172 -0.008054 0.619386 13 H -0.000172 -0.000776 -0.040013 0.004839 -0.000147 0.000013 14 H 0.000013 -0.000147 0.004843 -0.040013 -0.000771 -0.000172 13 14 1 C -0.001661 0.001465 2 C -0.034322 0.001828 3 C 0.366056 -0.032460 4 C -0.032457 0.366052 5 C 0.001831 -0.034331 6 C 0.001463 -0.001668 7 H -0.000172 0.000013 8 H -0.000776 -0.000147 9 H -0.040013 0.004843 10 H 0.004839 -0.040013 11 H -0.000147 -0.000771 12 H 0.000013 -0.000172 13 H 0.602105 -0.013136 14 H -0.013136 0.602114 Mulliken charges: 1 1 C -0.118607 2 C -0.110743 3 C -0.306548 4 C -0.306548 5 C -0.110744 6 C -0.118606 7 H 0.120892 8 H 0.122246 9 H 0.146384 10 H 0.146378 11 H 0.122246 12 H 0.120892 13 H 0.146376 14 H 0.146383 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002285 2 C 0.011502 3 C -0.013788 4 C -0.013787 5 C 0.011502 6 C 0.002286 Electronic spatial extent (au): = 516.7261 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5308 Y= 0.0000 Z= 0.0000 Tot= 0.5308 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1386 YY= -34.7871 ZZ= -38.4826 XY= 0.0000 XZ= 0.0000 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6642 YY= 1.0157 ZZ= -2.6798 XY= 0.0000 XZ= 0.0000 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8814 YYY= 0.0000 ZZZ= 0.0002 XYY= -0.3521 XXY= 0.0001 XXZ= 0.0000 XZZ= -3.8253 YZZ= 0.0000 YYZ= -0.0005 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.5396 YYYY= -304.8722 ZZZZ= -53.5355 XXXY= 0.0000 XXXZ= 0.0006 YYYX= -0.0001 YYYZ= -0.0032 ZZZX= -0.0002 ZZZY= 0.0016 XXYY= -106.9354 XXZZ= -64.0789 YYZZ= -66.4535 XXYZ= -0.0030 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.177498454270D+02 E-N=-9.752980646009D+02 KE= 2.310809113809D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187265 15.881914 2 O -10.187073 15.888887 3 O -10.180227 15.879989 4 O -10.180224 15.878739 5 O -10.176709 15.877900 6 O -10.176379 15.886022 7 O -0.828440 1.428409 8 O -0.737041 1.476086 9 O -0.736132 1.565217 10 O -0.613467 1.443344 11 O -0.585579 1.398955 12 O -0.498616 0.936073 13 O -0.466498 1.320107 14 O -0.451711 0.876154 15 O -0.421420 1.387282 16 O -0.407363 1.220826 17 O -0.381619 1.213689 18 O -0.360391 1.025998 19 O -0.327440 1.385126 20 O -0.315530 1.357763 21 O -0.302571 1.012760 22 O -0.199668 1.199216 23 V -0.016686 1.254152 24 V 0.088190 0.899927 25 V 0.107406 1.480020 26 V 0.125550 0.914860 27 V 0.128125 0.890956 28 V 0.145988 0.986236 29 V 0.169545 1.300536 30 V 0.171686 1.308132 31 V 0.196188 1.184583 32 V 0.229893 1.069782 33 V 0.238485 1.429474 34 V 0.253898 1.395621 35 V 0.274661 1.697193 36 V 0.347530 1.441403 37 V 0.457997 2.141841 38 V 0.486424 1.512800 39 V 0.521354 1.897951 40 V 0.540660 1.794014 41 V 0.541452 1.939580 42 V 0.583767 2.164796 43 V 0.593536 2.014207 44 V 0.614863 2.086116 45 V 0.636724 2.067804 46 V 0.637362 1.878811 47 V 0.644456 2.387558 48 V 0.667723 2.176705 49 V 0.688244 2.491358 50 V 0.704395 1.992652 51 V 0.709659 2.293547 52 V 0.770056 2.538283 53 V 0.839118 2.519668 54 V 0.851909 2.695174 55 V 0.858422 2.682263 56 V 0.876854 2.664876 57 V 0.878639 2.621610 58 V 0.914235 2.501956 59 V 0.919302 2.517660 60 V 0.937226 2.546821 61 V 0.939347 1.919234 62 V 0.945413 2.676625 63 V 0.972640 2.595343 64 V 1.063605 2.233556 65 V 1.126969 2.235838 66 V 1.188506 2.324639 67 V 1.208953 2.238304 68 V 1.271068 2.392948 69 V 1.335218 2.381839 70 V 1.466727 2.615966 71 V 1.481979 2.517105 72 V 1.506929 2.648709 73 V 1.515754 2.703535 74 V 1.697788 2.900366 75 V 1.714888 3.056330 76 V 1.834076 2.950095 77 V 1.842800 3.107219 78 V 1.892574 3.095533 79 V 1.896978 3.227488 80 V 1.908096 3.324166 81 V 1.998256 3.211175 82 V 2.010096 3.497300 83 V 2.021734 3.520474 84 V 2.124051 3.601182 85 V 2.162268 3.394752 86 V 2.196231 3.486360 87 V 2.219393 3.582959 88 V 2.232069 3.423587 89 V 2.335948 3.578824 90 V 2.355890 3.693263 91 V 2.431071 3.806084 92 V 2.490629 3.872143 93 V 2.554555 4.228820 94 V 2.596880 3.862653 95 V 2.643511 4.219041 96 V 2.667492 4.658539 97 V 2.696002 4.173572 98 V 2.732206 4.444815 99 V 2.986995 4.851325 100 V 3.233028 5.027070 101 V 4.084007 10.157461 102 V 4.166557 10.205178 103 V 4.174978 10.206845 104 V 4.347421 10.161172 105 V 4.404048 10.283020 106 V 4.676539 10.527218 Total kinetic energy from orbitals= 2.310809113809D+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 -0.001168276 0.002775545 -0.000001221 2 6 0.004452217 0.005009944 -0.000005132 3 6 -0.010829397 0.005992125 0.000009592 4 6 -0.010828504 -0.005992168 -0.000004770 5 6 0.004451011 -0.005010085 0.000004462 6 6 -0.001168099 -0.002774691 0.000001102 7 1 -0.001830501 0.002983784 -0.000000022 8 1 0.003645441 0.000222676 0.000001267 9 1 0.002864019 0.000018767 -0.006733999 10 1 0.002866219 -0.000016223 -0.006735049 11 1 0.003645482 -0.000222753 0.000000933 12 1 -0.001829907 -0.002984130 -0.000001218 13 1 0.002866490 0.000016104 0.006732463 14 1 0.002863804 -0.000018895 0.006731593 ------------------------------------------------------------------- Cartesian Forces: Max 0.010829397 RMS 0.004022794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011016183 RMS 0.002915451 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 --- 0.00446 0.01281 0.01469 0.01680 0.02035 Eigenvalues --- 0.02043 0.02381 0.03475 0.03524 0.05370 Eigenvalues --- 0.05658 0.09923 0.09932 0.10070 0.12548 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21967 Eigenvalues --- 0.21994 0.22000 0.27844 0.31401 0.32202 Eigenvalues --- 0.32509 0.32510 0.32510 0.32510 0.34952 Eigenvalues --- 0.34952 0.35064 0.35064 0.35976 0.54240 Eigenvalues --- 0.55989 RFO step: Lambda=-2.47437283D-03 EMin= 4.45640528D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01985934 RMS(Int)= 0.00018774 Iteration 2 RMS(Cart)= 0.00018123 RMS(Int)= 0.00003046 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53437 -0.00245 0.00000 -0.00426 -0.00426 2.53011 R2 2.76223 0.00600 0.00000 0.01627 0.01627 2.77851 R3 2.05571 -0.00028 0.00000 -0.00080 -0.00080 2.05492 R4 2.83321 0.00676 0.00000 0.02064 0.02064 2.85385 R5 2.05753 0.00017 0.00000 0.00047 0.00047 2.05800 R6 2.91555 0.01102 0.00000 0.03857 0.03857 2.95412 R7 2.09922 -0.00681 0.00000 -0.02079 -0.02079 2.07843 R8 2.09920 -0.00681 0.00000 -0.02079 -0.02079 2.07841 R9 2.83321 0.00676 0.00000 0.02064 0.02064 2.85385 R10 2.09921 -0.00681 0.00000 -0.02080 -0.02080 2.07841 R11 2.09921 -0.00681 0.00000 -0.02079 -0.02079 2.07842 R12 2.53437 -0.00244 0.00000 -0.00426 -0.00426 2.53011 R13 2.05753 0.00017 0.00000 0.00047 0.00047 2.05800 R14 2.05571 -0.00028 0.00000 -0.00079 -0.00079 2.05492 A1 2.11139 0.00200 0.00000 0.00794 0.00795 2.11934 A2 2.13116 -0.00458 0.00000 -0.02604 -0.02605 2.10511 A3 2.04064 0.00259 0.00000 0.01810 0.01810 2.05874 A4 2.15285 -0.00107 0.00000 -0.00597 -0.00597 2.14687 A5 2.12698 -0.00322 0.00000 -0.02012 -0.02012 2.10686 A6 2.00336 0.00429 0.00000 0.02609 0.02609 2.02945 A7 2.01895 -0.00092 0.00000 -0.00197 -0.00197 2.01698 A8 1.89316 -0.00058 0.00000 -0.00573 -0.00576 1.88740 A9 1.89321 -0.00058 0.00000 -0.00575 -0.00578 1.88743 A10 1.90493 0.00180 0.00000 0.01613 0.01612 1.92105 A11 1.90494 0.00180 0.00000 0.01611 0.01610 1.92104 A12 1.84032 -0.00163 0.00000 -0.02105 -0.02120 1.81912 A13 2.01895 -0.00092 0.00000 -0.00197 -0.00197 2.01698 A14 1.90492 0.00180 0.00000 0.01612 0.01611 1.92103 A15 1.90495 0.00180 0.00000 0.01612 0.01612 1.92106 A16 1.89319 -0.00058 0.00000 -0.00574 -0.00577 1.88742 A17 1.89318 -0.00058 0.00000 -0.00574 -0.00577 1.88741 A18 1.84032 -0.00163 0.00000 -0.02105 -0.02120 1.81913 A19 2.15285 -0.00107 0.00000 -0.00597 -0.00597 2.14687 A20 2.00336 0.00429 0.00000 0.02609 0.02609 2.02945 A21 2.12698 -0.00322 0.00000 -0.02012 -0.02012 2.10686 A22 2.11139 0.00200 0.00000 0.00794 0.00795 2.11934 A23 2.04064 0.00259 0.00000 0.01810 0.01810 2.05874 A24 2.13116 -0.00458 0.00000 -0.02604 -0.02605 2.10511 D1 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00006 D2 -3.14156 0.00000 0.00000 -0.00007 -0.00007 3.14156 D3 -3.14154 0.00000 0.00000 0.00003 0.00003 -3.14152 D4 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D5 0.00015 0.00000 0.00000 0.00004 0.00004 0.00019 D6 -3.14147 0.00000 0.00000 0.00001 0.00001 -3.14145 D7 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D8 0.00015 0.00000 0.00000 -0.00003 -0.00003 0.00012 D9 -0.00038 0.00000 0.00000 -0.00007 -0.00007 -0.00045 D10 2.14590 0.00125 0.00000 0.01525 0.01520 2.16110 D11 -2.14670 -0.00125 0.00000 -0.01536 -0.01531 -2.16201 D12 3.14125 0.00000 0.00000 -0.00002 -0.00002 3.14123 D13 -0.99566 0.00125 0.00000 0.01530 0.01526 -0.98040 D14 0.99493 -0.00125 0.00000 -0.01531 -0.01526 0.97967 D15 0.00046 0.00000 0.00000 0.00013 0.00013 0.00059 D16 2.14055 0.00000 0.00000 0.00391 0.00389 2.14444 D17 -2.13963 0.00001 0.00000 -0.00365 -0.00363 -2.14326 D18 -2.13959 0.00001 0.00000 -0.00366 -0.00364 -2.14324 D19 0.00049 0.00000 0.00000 0.00012 0.00012 0.00061 D20 2.00350 0.00001 0.00000 -0.00744 -0.00741 1.99609 D21 2.14058 0.00000 0.00000 0.00389 0.00388 2.14446 D22 -2.00252 -0.00001 0.00000 0.00767 0.00764 -1.99488 D23 0.00050 0.00000 0.00000 0.00011 0.00011 0.00061 D24 -0.00028 0.00000 0.00000 -0.00012 -0.00012 -0.00040 D25 3.14134 0.00000 0.00000 -0.00006 -0.00006 3.14128 D26 -2.14657 -0.00126 0.00000 -0.01542 -0.01537 -2.16194 D27 0.99506 -0.00125 0.00000 -0.01537 -0.01532 0.97974 D28 2.14603 0.00125 0.00000 0.01519 0.01514 2.16117 D29 -0.99553 0.00125 0.00000 0.01525 0.01520 -0.98033 D30 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D31 3.14159 0.00000 0.00000 0.00006 0.00006 -3.14154 D32 3.14153 0.00000 0.00000 -0.00003 -0.00002 3.14150 D33 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.011016 0.000450 NO RMS Force 0.002915 0.000300 NO Maximum Displacement 0.062090 0.001800 NO RMS Displacement 0.019827 0.001200 NO Predicted change in Energy=-1.252161D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278326 0.735167 -0.000094 2 6 0 0.135877 1.433307 -0.000090 3 6 0 -1.226467 0.781621 0.000185 4 6 0 -1.226460 -0.781632 -0.000168 5 6 0 0.135890 -1.433306 0.000070 6 6 0 1.278333 -0.735155 0.000101 7 1 0 2.238837 1.244961 -0.000226 8 1 0 0.149453 2.522268 -0.000203 9 1 0 -1.786318 1.158826 0.868496 10 1 0 -1.786836 -1.159208 0.867634 11 1 0 0.149476 -2.522267 0.000134 12 1 0 2.238849 -1.244940 0.000222 13 1 0 -1.786887 1.159201 -0.867586 14 1 0 -1.786347 -1.158852 -0.868449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338876 0.000000 3 C 2.505224 1.510191 0.000000 4 C 2.928248 2.600369 1.563253 0.000000 5 C 2.451007 2.866613 2.600369 1.510191 0.000000 6 C 1.470323 2.451007 2.928248 2.505224 1.338877 7 H 1.087415 2.111378 3.496143 4.014395 3.405217 8 H 2.113784 1.089046 2.218786 3.578952 3.955597 9 H 3.213407 2.127114 1.099855 2.198499 3.341885 10 H 3.706323 3.342291 2.198476 1.099848 2.127128 11 H 3.447489 3.955597 3.578951 2.218786 1.089046 12 H 2.200779 3.405217 4.014395 3.496144 2.111378 13 H 3.213702 2.127136 1.099848 2.198483 3.342304 14 H 3.705884 3.341898 2.198505 1.099854 2.127122 6 7 8 9 10 6 C 0.000000 7 H 2.200779 0.000000 8 H 3.447489 2.448885 0.000000 9 H 3.705856 4.118735 2.522068 0.000000 10 H 3.213674 4.768570 4.249191 2.318034 0.000000 11 H 2.113785 4.307834 5.044535 4.248741 2.521863 12 H 1.087415 2.489901 4.307834 4.768015 4.118968 13 H 3.706352 4.118996 2.521849 1.736082 2.895861 14 H 3.213435 4.768043 4.248743 2.896309 1.736083 11 12 13 14 11 H 0.000000 12 H 2.448886 0.000000 13 H 4.249194 4.768600 0.000000 14 H 2.522053 4.118763 2.318053 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 1.280984 0.735162 -0.000095 2 6 0 0.138537 1.433307 -0.000091 3 6 0 -1.223810 0.781626 0.000184 4 6 0 -1.223809 -0.781627 -0.000169 5 6 0 0.138538 -1.433307 0.000069 6 6 0 1.280984 -0.735161 0.000100 7 1 0 2.241496 1.244952 -0.000227 8 1 0 0.152118 2.522268 -0.000204 9 1 0 -1.783659 1.158834 0.868495 10 1 0 -1.784187 -1.159201 0.867633 11 1 0 0.152119 -2.522268 0.000133 12 1 0 2.241498 -1.244950 0.000221 13 1 0 -1.784229 1.159209 -0.867587 14 1 0 -1.783698 -1.158844 -0.868450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9870285 4.9663427 2.5650584 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 217.0020951296 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= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\REACTANTS\cyclohexadiene_OP_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000001 0.000005 Ang= 0.00 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=17066812. 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) = -233.415831232 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 0.000881098 -0.002071717 0.000001571 2 6 -0.000562360 -0.000272035 -0.000001457 3 6 -0.000909435 -0.000268346 0.000001745 4 6 -0.000909089 0.000268386 -0.000000325 5 6 -0.000562500 0.000272064 0.000000877 6 6 0.000881062 0.002071725 -0.000002168 7 1 -0.000131769 0.000484168 -0.000000382 8 1 0.000575173 -0.000271835 -0.000000480 9 1 0.000074913 -0.000835765 0.000217869 10 1 0.000071940 0.000835211 0.000216579 11 1 0.000575240 0.000271848 0.000001587 12 1 -0.000131794 -0.000484198 0.000000227 13 1 0.000072364 -0.000835405 -0.000217170 14 1 0.000075156 0.000835899 -0.000218474 ------------------------------------------------------------------- Cartesian Forces: Max 0.002071725 RMS 0.000636801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002202866 RMS 0.000500572 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= -1.17D-03 DEPred=-1.25D-03 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.4024D-01 Trust test= 9.38D-01 RLast= 1.13D-01 DXMaxT set to 3.40D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.01284 0.01450 0.01655 0.02017 Eigenvalues --- 0.02034 0.02365 0.03430 0.03487 0.05293 Eigenvalues --- 0.05670 0.09994 0.10120 0.10662 0.12561 Eigenvalues --- 0.14605 0.16000 0.16000 0.16001 0.21923 Eigenvalues --- 0.22000 0.22153 0.29369 0.30902 0.31414 Eigenvalues --- 0.32509 0.32510 0.32510 0.32573 0.34952 Eigenvalues --- 0.34963 0.35064 0.35068 0.37557 0.54298 Eigenvalues --- 0.56207 RFO step: Lambda=-8.15223281D-05 EMin= 4.44386025D-03 Quartic linear search produced a step of -0.04536. Iteration 1 RMS(Cart)= 0.00402926 RMS(Int)= 0.00000805 Iteration 2 RMS(Cart)= 0.00000775 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53011 0.00049 0.00019 0.00044 0.00063 2.53074 R2 2.77851 -0.00187 -0.00074 -0.00374 -0.00448 2.77403 R3 2.05492 0.00011 0.00004 0.00024 0.00027 2.05519 R4 2.85385 0.00057 -0.00094 0.00338 0.00245 2.85630 R5 2.05800 -0.00026 -0.00002 -0.00069 -0.00071 2.05729 R6 2.95412 -0.00220 -0.00175 -0.00420 -0.00595 2.94817 R7 2.07843 -0.00015 0.00094 -0.00208 -0.00114 2.07729 R8 2.07841 -0.00015 0.00094 -0.00208 -0.00113 2.07728 R9 2.85385 0.00057 -0.00094 0.00338 0.00245 2.85630 R10 2.07841 -0.00015 0.00094 -0.00208 -0.00113 2.07728 R11 2.07842 -0.00015 0.00094 -0.00208 -0.00113 2.07729 R12 2.53011 0.00049 0.00019 0.00044 0.00063 2.53074 R13 2.05800 -0.00026 -0.00002 -0.00069 -0.00071 2.05729 R14 2.05492 0.00011 0.00004 0.00024 0.00027 2.05519 A1 2.11934 -0.00038 -0.00036 -0.00115 -0.00151 2.11783 A2 2.10511 -0.00031 0.00118 -0.00416 -0.00297 2.10214 A3 2.05874 0.00069 -0.00082 0.00530 0.00448 2.06322 A4 2.14687 0.00062 0.00027 0.00250 0.00277 2.14964 A5 2.10686 -0.00091 0.00091 -0.00661 -0.00570 2.10117 A6 2.02945 0.00028 -0.00118 0.00411 0.00293 2.03238 A7 2.01698 -0.00025 0.00009 -0.00135 -0.00126 2.01572 A8 1.88740 0.00048 0.00026 0.00314 0.00340 1.89079 A9 1.88743 0.00048 0.00026 0.00314 0.00340 1.89083 A10 1.92105 -0.00050 -0.00073 -0.00397 -0.00470 1.91635 A11 1.92104 -0.00050 -0.00073 -0.00398 -0.00471 1.91633 A12 1.81912 0.00038 0.00096 0.00375 0.00469 1.82382 A13 2.01698 -0.00025 0.00009 -0.00135 -0.00126 2.01572 A14 1.92103 -0.00050 -0.00073 -0.00398 -0.00471 1.91632 A15 1.92106 -0.00050 -0.00073 -0.00397 -0.00470 1.91636 A16 1.88742 0.00048 0.00026 0.00315 0.00341 1.89083 A17 1.88741 0.00048 0.00026 0.00313 0.00339 1.89080 A18 1.81913 0.00038 0.00096 0.00375 0.00469 1.82382 A19 2.14687 0.00062 0.00027 0.00250 0.00277 2.14964 A20 2.02945 0.00028 -0.00118 0.00411 0.00293 2.03238 A21 2.10686 -0.00091 0.00091 -0.00661 -0.00570 2.10117 A22 2.11934 -0.00038 -0.00036 -0.00115 -0.00151 2.11783 A23 2.05874 0.00069 -0.00082 0.00530 0.00448 2.06322 A24 2.10511 -0.00031 0.00118 -0.00416 -0.00298 2.10214 D1 0.00006 0.00000 0.00000 0.00000 0.00001 0.00006 D2 3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14153 D3 -3.14152 0.00000 0.00000 0.00002 0.00002 -3.14150 D4 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D5 0.00019 0.00000 0.00000 0.00004 0.00004 0.00023 D6 -3.14145 0.00000 0.00000 0.00005 0.00005 -3.14141 D7 -3.14142 0.00000 0.00000 0.00003 0.00003 -3.14139 D8 0.00012 0.00000 0.00000 0.00003 0.00003 0.00016 D9 -0.00045 0.00000 0.00000 -0.00012 -0.00011 -0.00057 D10 2.16110 -0.00046 -0.00069 -0.00382 -0.00452 2.15658 D11 -2.16201 0.00046 0.00069 0.00360 0.00430 -2.15772 D12 3.14123 0.00000 0.00000 -0.00008 -0.00008 3.14115 D13 -0.98040 -0.00046 -0.00069 -0.00379 -0.00449 -0.98489 D14 0.97967 0.00046 0.00069 0.00363 0.00433 0.98400 D15 0.00059 0.00000 -0.00001 0.00018 0.00017 0.00076 D16 2.14444 0.00005 -0.00018 0.00018 0.00000 2.14444 D17 -2.14326 -0.00005 0.00016 0.00020 0.00036 -2.14290 D18 -2.14324 -0.00005 0.00017 0.00018 0.00035 -2.14289 D19 0.00061 0.00000 -0.00001 0.00019 0.00018 0.00079 D20 1.99609 -0.00010 0.00034 0.00020 0.00054 1.99663 D21 2.14446 0.00005 -0.00018 0.00017 -0.00001 2.14445 D22 -1.99488 0.00010 -0.00035 0.00017 -0.00018 -1.99505 D23 0.00061 0.00000 -0.00001 0.00019 0.00018 0.00079 D24 -0.00040 0.00000 0.00001 -0.00015 -0.00014 -0.00054 D25 3.14128 0.00000 0.00000 -0.00011 -0.00011 3.14117 D26 -2.16194 0.00046 0.00070 0.00356 0.00426 -2.15768 D27 0.97974 0.00046 0.00069 0.00359 0.00429 0.98403 D28 2.16117 -0.00046 -0.00069 -0.00386 -0.00455 2.15662 D29 -0.98033 -0.00046 -0.00069 -0.00383 -0.00452 -0.98486 D30 0.00000 0.00000 0.00000 0.00003 0.00003 0.00004 D31 -3.14154 0.00000 0.00000 0.00003 0.00003 -3.14151 D32 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 D33 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.002203 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.012641 0.001800 NO RMS Displacement 0.004029 0.001200 NO Predicted change in Energy=-4.342186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279933 0.733983 -0.000135 2 6 0 0.136148 1.430573 -0.000126 3 6 0 -1.228186 0.780046 0.000228 4 6 0 -1.228178 -0.780057 -0.000208 5 6 0 0.136161 -1.430572 0.000115 6 6 0 1.279940 -0.733971 0.000127 7 1 0 2.238278 1.248145 -0.000307 8 1 0 0.154280 2.519094 -0.000264 9 1 0 -1.788459 1.152141 0.869711 10 1 0 -1.789136 -1.152611 0.868628 11 1 0 0.154303 -2.519092 0.000231 12 1 0 2.238289 -1.248124 0.000286 13 1 0 -1.789174 1.152599 -0.868588 14 1 0 -1.788474 -1.152162 -0.869672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339210 0.000000 3 C 2.508542 1.511487 0.000000 4 C 2.929666 2.597744 1.560103 0.000000 5 C 2.448165 2.861145 2.597744 1.511487 0.000000 6 C 1.467954 2.448165 2.929666 2.508542 1.339210 7 H 1.087560 2.110031 3.497926 4.016208 3.405058 8 H 2.110383 1.088671 2.221599 3.577092 3.949707 9 H 3.216600 2.130317 1.099255 2.191817 3.336280 10 H 3.705829 3.336808 2.191790 1.099248 2.130340 11 H 3.442316 3.949707 3.577092 2.221599 1.088671 12 H 2.201635 3.405058 4.016208 3.497926 2.110031 13 H 3.216966 2.130343 1.099248 2.191794 3.336815 14 H 3.705235 3.336286 2.191820 1.099254 2.130320 6 7 8 9 10 6 C 0.000000 7 H 2.201635 0.000000 8 H 3.442316 2.440974 0.000000 9 H 3.705221 4.120771 2.529753 0.000000 10 H 3.216953 4.768516 4.244202 2.304752 0.000000 11 H 2.110383 4.305233 5.038186 4.243616 2.529495 12 H 1.087560 2.496270 4.305233 4.767795 4.121080 13 H 3.705843 4.121093 2.529488 1.738299 2.886505 14 H 3.216613 4.767809 4.243617 2.887086 1.738299 11 12 13 14 11 H 0.000000 12 H 2.440975 0.000000 13 H 4.244204 4.768530 0.000000 14 H 2.529746 4.120784 2.304762 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 1.282554 0.733978 -0.000135 2 6 0 0.138771 1.430573 -0.000126 3 6 0 -1.225565 0.780050 0.000227 4 6 0 -1.225564 -0.780052 -0.000209 5 6 0 0.138773 -1.430573 0.000114 6 6 0 1.282555 -0.733976 0.000126 7 1 0 2.240901 1.248136 -0.000308 8 1 0 0.156908 2.519093 -0.000264 9 1 0 -1.785836 1.152148 0.869710 10 1 0 -1.786523 -1.152604 0.868627 11 1 0 0.156911 -2.519093 0.000230 12 1 0 2.240902 -1.248133 0.000285 13 1 0 -1.786551 1.152606 -0.868589 14 1 0 -1.785861 -1.152155 -0.869672 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0047636 4.9547027 2.5668246 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 217.0656022696 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= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\REACTANTS\cyclohexadiene_OP_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066812. 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) = -233.415876479 A.U. after 8 cycles NFock= 8 Conv=0.73D-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 0.000380764 -0.000801222 0.000001400 2 6 -0.000724946 0.000095433 -0.000001272 3 6 0.000222059 0.000300804 0.000000779 4 6 0.000222158 -0.000300806 -0.000000368 5 6 -0.000725013 -0.000095431 0.000001277 6 6 0.000380772 0.000801222 -0.000001697 7 1 -0.000103436 0.000177997 -0.000000457 8 1 0.000086668 0.000021148 -0.000000973 9 1 0.000070843 0.000027522 0.000186677 10 1 0.000067914 -0.000027784 0.000183410 11 1 0.000086689 -0.000021142 0.000001428 12 1 -0.000103457 -0.000177995 0.000000355 13 1 0.000068046 0.000027609 -0.000183642 14 1 0.000070939 -0.000027356 -0.000186918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801222 RMS 0.000275296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392802 RMS 0.000123840 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= -4.52D-05 DEPred=-4.34D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 5.7221D-01 7.1788D-02 Trust test= 1.04D+00 RLast= 2.39D-02 DXMaxT set to 3.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00445 0.01284 0.01446 0.01650 0.02012 Eigenvalues --- 0.02036 0.02362 0.03447 0.03502 0.05319 Eigenvalues --- 0.05429 0.09958 0.10097 0.10721 0.12546 Eigenvalues --- 0.13257 0.16000 0.16000 0.16091 0.21932 Eigenvalues --- 0.22000 0.22287 0.29862 0.31410 0.32317 Eigenvalues --- 0.32509 0.32510 0.32510 0.34376 0.34952 Eigenvalues --- 0.35043 0.35064 0.35246 0.36392 0.54287 Eigenvalues --- 0.55837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.16580158D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04362 -0.04362 Iteration 1 RMS(Cart)= 0.00075280 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53074 0.00036 0.00003 0.00063 0.00066 2.53140 R2 2.77403 -0.00039 -0.00020 -0.00115 -0.00135 2.77268 R3 2.05519 -0.00001 0.00001 -0.00002 -0.00001 2.05518 R4 2.85630 -0.00037 0.00011 -0.00108 -0.00098 2.85532 R5 2.05729 0.00002 -0.00003 0.00006 0.00003 2.05732 R6 2.94817 0.00024 -0.00026 0.00100 0.00074 2.94890 R7 2.07729 0.00012 -0.00005 0.00030 0.00025 2.07754 R8 2.07728 0.00012 -0.00005 0.00030 0.00025 2.07753 R9 2.85630 -0.00037 0.00011 -0.00108 -0.00098 2.85532 R10 2.07728 0.00012 -0.00005 0.00030 0.00025 2.07753 R11 2.07729 0.00012 -0.00005 0.00030 0.00025 2.07754 R12 2.53074 0.00036 0.00003 0.00063 0.00066 2.53140 R13 2.05729 0.00002 -0.00003 0.00006 0.00003 2.05732 R14 2.05519 -0.00001 0.00001 -0.00002 -0.00001 2.05518 A1 2.11783 0.00000 -0.00007 0.00002 -0.00005 2.11778 A2 2.10214 -0.00021 -0.00013 -0.00151 -0.00164 2.10050 A3 2.06322 0.00021 0.00020 0.00150 0.00169 2.06491 A4 2.14964 -0.00001 0.00012 0.00008 0.00020 2.14984 A5 2.10117 -0.00008 -0.00025 -0.00075 -0.00100 2.10016 A6 2.03238 0.00009 0.00013 0.00067 0.00080 2.03318 A7 2.01572 0.00001 -0.00005 -0.00010 -0.00015 2.01557 A8 1.89079 -0.00006 0.00015 -0.00079 -0.00064 1.89015 A9 1.89083 -0.00006 0.00015 -0.00078 -0.00063 1.89020 A10 1.91635 0.00001 -0.00021 0.00012 -0.00009 1.91627 A11 1.91633 0.00001 -0.00021 0.00011 -0.00010 1.91623 A12 1.82382 0.00008 0.00020 0.00160 0.00180 1.82562 A13 2.01572 0.00001 -0.00005 -0.00009 -0.00015 2.01557 A14 1.91632 0.00001 -0.00021 0.00011 -0.00010 1.91623 A15 1.91636 0.00001 -0.00021 0.00012 -0.00009 1.91627 A16 1.89083 -0.00006 0.00015 -0.00077 -0.00063 1.89020 A17 1.89080 -0.00006 0.00015 -0.00079 -0.00064 1.89015 A18 1.82382 0.00008 0.00020 0.00160 0.00180 1.82562 A19 2.14964 -0.00001 0.00012 0.00008 0.00020 2.14984 A20 2.03238 0.00009 0.00013 0.00067 0.00080 2.03318 A21 2.10117 -0.00008 -0.00025 -0.00075 -0.00100 2.10016 A22 2.11783 0.00000 -0.00007 0.00002 -0.00005 2.11778 A23 2.06322 0.00021 0.00020 0.00150 0.00169 2.06491 A24 2.10214 -0.00021 -0.00013 -0.00151 -0.00164 2.10050 D1 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D2 3.14153 0.00000 0.00000 -0.00003 -0.00003 3.14150 D3 -3.14150 0.00000 0.00000 0.00003 0.00003 -3.14147 D4 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D5 0.00023 0.00000 0.00000 0.00008 0.00008 0.00032 D6 -3.14141 0.00000 0.00000 0.00007 0.00007 -3.14134 D7 -3.14139 0.00000 0.00000 0.00006 0.00006 -3.14133 D8 0.00016 0.00000 0.00000 0.00005 0.00005 0.00020 D9 -0.00057 0.00000 0.00000 -0.00018 -0.00018 -0.00075 D10 2.15658 -0.00002 -0.00020 -0.00072 -0.00091 2.15567 D11 -2.15772 0.00002 0.00019 0.00037 0.00055 -2.15716 D12 3.14115 0.00000 0.00000 -0.00014 -0.00014 3.14100 D13 -0.98489 -0.00002 -0.00020 -0.00068 -0.00087 -0.98576 D14 0.98400 0.00002 0.00019 0.00041 0.00059 0.98459 D15 0.00076 0.00000 0.00001 0.00026 0.00026 0.00103 D16 2.14444 -0.00006 0.00000 -0.00076 -0.00076 2.14369 D17 -2.14290 0.00006 0.00002 0.00129 0.00130 -2.14160 D18 -2.14289 0.00006 0.00002 0.00128 0.00130 -2.14159 D19 0.00079 0.00000 0.00001 0.00027 0.00028 0.00107 D20 1.99663 0.00012 0.00002 0.00231 0.00233 1.99897 D21 2.14445 -0.00006 0.00000 -0.00076 -0.00076 2.14369 D22 -1.99505 -0.00011 -0.00001 -0.00177 -0.00178 -1.99684 D23 0.00079 0.00000 0.00001 0.00027 0.00028 0.00107 D24 -0.00054 0.00000 -0.00001 -0.00019 -0.00020 -0.00074 D25 3.14117 0.00000 0.00000 -0.00015 -0.00016 3.14101 D26 -2.15768 0.00002 0.00019 0.00034 0.00053 -2.15715 D27 0.98403 0.00002 0.00019 0.00039 0.00057 0.98460 D28 2.15662 -0.00002 -0.00020 -0.00074 -0.00093 2.15568 D29 -0.98486 -0.00002 -0.00020 -0.00069 -0.00089 -0.98575 D30 0.00004 0.00000 0.00000 0.00002 0.00003 0.00006 D31 -3.14151 0.00000 0.00000 0.00004 0.00004 -3.14147 D32 3.14151 0.00000 0.00000 -0.00002 -0.00002 3.14149 D33 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.002382 0.001800 NO RMS Displacement 0.000753 0.001200 YES Predicted change in Energy=-2.519200D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279760 0.733626 -0.000193 2 6 0 0.135639 1.430341 -0.000183 3 6 0 -1.228324 0.780241 0.000294 4 6 0 -1.228317 -0.780252 -0.000273 5 6 0 0.135653 -1.430340 0.000178 6 6 0 1.279766 -0.733614 0.000177 7 1 0 2.237230 1.249406 -0.000428 8 1 0 0.154809 2.518859 -0.000371 9 1 0 -1.787671 1.152219 0.870591 10 1 0 -1.788591 -1.152823 0.869163 11 1 0 0.154832 -2.518858 0.000358 12 1 0 2.237241 -1.249385 0.000397 13 1 0 -1.788621 1.152809 -0.869129 14 1 0 -1.787680 -1.152237 -0.870557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339561 0.000000 3 C 2.508517 1.510969 0.000000 4 C 2.929552 2.597518 1.560493 0.000000 5 C 2.447800 2.860681 2.597518 1.510969 0.000000 6 C 1.467239 2.447800 2.929552 2.508517 1.339561 7 H 1.087556 2.109364 3.497167 4.016158 3.405534 8 H 2.110112 1.088687 2.221678 3.577313 3.949245 9 H 3.215994 2.129489 1.099388 2.192196 3.335626 10 H 3.705299 3.336340 2.192160 1.099379 2.129522 11 H 3.441527 3.949245 3.577313 2.221678 1.088687 12 H 2.202068 3.405534 4.016158 3.497167 2.109364 13 H 3.216477 2.129523 1.099379 2.192162 3.336342 14 H 3.704483 3.335629 2.192198 1.099388 2.129490 6 7 8 9 10 6 C 0.000000 7 H 2.202068 0.000000 8 H 3.441527 2.438850 0.000000 9 H 3.704478 4.119217 2.529726 0.000000 10 H 3.216472 4.768031 4.244307 2.305042 0.000000 11 H 2.110112 4.305367 5.037717 4.243516 2.529381 12 H 1.087556 2.498791 4.305367 4.767060 4.119636 13 H 3.705304 4.119641 2.529378 1.739721 2.887489 14 H 3.215999 4.767065 4.243517 2.888272 1.739721 11 12 13 14 11 H 0.000000 12 H 2.438850 0.000000 13 H 4.244308 4.768036 0.000000 14 H 2.529723 4.119222 2.305046 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 1.282567 0.733620 -0.000193 2 6 0 0.138450 1.430341 -0.000183 3 6 0 -1.225517 0.780246 0.000294 4 6 0 -1.225516 -0.780247 -0.000274 5 6 0 0.138451 -1.430340 0.000177 6 6 0 1.282567 -0.733619 0.000176 7 1 0 2.240039 1.249396 -0.000429 8 1 0 0.157624 2.518858 -0.000372 9 1 0 -1.784862 1.152226 0.870591 10 1 0 -1.785792 -1.152815 0.869162 11 1 0 0.157626 -2.518858 0.000357 12 1 0 2.240040 -1.249395 0.000397 13 1 0 -1.785811 1.152816 -0.869129 14 1 0 -1.784881 -1.152229 -0.870558 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053058 4.9556103 2.5673408 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 217.0782245243 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= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\REACTANTS\cyclohexadiene_OP_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066812. 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) = -233.415879310 A.U. after 7 cycles NFock= 7 Conv=0.37D-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 0.000093828 -0.000171051 0.000002074 2 6 -0.000134089 -0.000005188 -0.000001908 3 6 0.000109552 0.000138673 0.000000696 4 6 0.000109561 -0.000138679 -0.000000524 5 6 -0.000134109 0.000005189 0.000001884 6 6 0.000093834 0.000171054 -0.000002192 7 1 -0.000021358 0.000033585 -0.000000617 8 1 0.000001659 0.000012217 -0.000001522 9 1 -0.000023069 0.000010155 0.000005880 10 1 -0.000026568 -0.000010368 0.000001213 11 1 0.000001663 -0.000012217 0.000001697 12 1 -0.000021358 -0.000033585 0.000000591 13 1 -0.000026522 0.000010299 -0.000001302 14 1 -0.000023025 -0.000010084 -0.000005970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171054 RMS 0.000065660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115700 RMS 0.000028471 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 1 2 3 4 DE= -2.83D-06 DEPred=-2.52D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.79D-03 DXNew= 5.7221D-01 2.0375D-02 Trust test= 1.12D+00 RLast= 6.79D-03 DXMaxT set to 3.40D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00444 0.01284 0.01445 0.01649 0.02010 Eigenvalues --- 0.02037 0.02361 0.03451 0.03506 0.05321 Eigenvalues --- 0.05935 0.09954 0.10092 0.10313 0.12535 Eigenvalues --- 0.12542 0.15998 0.16000 0.16000 0.21935 Eigenvalues --- 0.22000 0.22288 0.29875 0.31409 0.32042 Eigenvalues --- 0.32363 0.32509 0.32510 0.32511 0.34922 Eigenvalues --- 0.34952 0.35060 0.35064 0.36452 0.54236 Eigenvalues --- 0.54287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.13424943D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14438 -0.14814 0.00376 Iteration 1 RMS(Cart)= 0.00021500 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53140 0.00009 0.00009 0.00011 0.00021 2.53161 R2 2.77268 -0.00009 -0.00018 -0.00017 -0.00035 2.77233 R3 2.05518 0.00000 0.00000 0.00000 -0.00001 2.05518 R4 2.85532 -0.00007 -0.00015 -0.00011 -0.00026 2.85506 R5 2.05732 0.00001 0.00001 0.00003 0.00003 2.05735 R6 2.94890 0.00012 0.00013 0.00030 0.00042 2.94933 R7 2.07754 0.00002 0.00004 0.00002 0.00006 2.07760 R8 2.07753 0.00002 0.00004 0.00001 0.00005 2.07758 R9 2.85532 -0.00007 -0.00015 -0.00011 -0.00026 2.85506 R10 2.07753 0.00002 0.00004 0.00001 0.00005 2.07758 R11 2.07754 0.00002 0.00004 0.00002 0.00006 2.07760 R12 2.53140 0.00009 0.00009 0.00011 0.00021 2.53161 R13 2.05732 0.00001 0.00001 0.00003 0.00003 2.05735 R14 2.05518 0.00000 0.00000 0.00000 -0.00001 2.05518 A1 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A2 2.10050 -0.00004 -0.00023 -0.00016 -0.00038 2.10011 A3 2.06491 0.00004 0.00023 0.00017 0.00040 2.06531 A4 2.14984 0.00001 0.00002 0.00008 0.00010 2.14994 A5 2.10016 -0.00001 -0.00012 -0.00002 -0.00014 2.10002 A6 2.03318 -0.00001 0.00010 -0.00006 0.00004 2.03322 A7 2.01557 -0.00001 -0.00002 -0.00006 -0.00008 2.01549 A8 1.89015 0.00001 -0.00011 0.00022 0.00011 1.89026 A9 1.89020 0.00001 -0.00010 0.00024 0.00013 1.89034 A10 1.91627 0.00000 0.00001 -0.00003 -0.00002 1.91625 A11 1.91623 0.00000 0.00000 -0.00004 -0.00004 1.91619 A12 1.82562 -0.00001 0.00024 -0.00035 -0.00011 1.82551 A13 2.01557 -0.00001 -0.00002 -0.00006 -0.00008 2.01549 A14 1.91623 0.00000 0.00000 -0.00004 -0.00004 1.91619 A15 1.91627 0.00000 0.00000 -0.00003 -0.00002 1.91625 A16 1.89020 0.00001 -0.00010 0.00024 0.00013 1.89034 A17 1.89015 0.00001 -0.00011 0.00022 0.00011 1.89026 A18 1.82562 -0.00001 0.00024 -0.00035 -0.00011 1.82551 A19 2.14984 0.00001 0.00002 0.00008 0.00010 2.14994 A20 2.03318 -0.00001 0.00010 -0.00006 0.00004 2.03322 A21 2.10016 -0.00001 -0.00012 -0.00002 -0.00014 2.10002 A22 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A23 2.06491 0.00004 0.00023 0.00017 0.00040 2.06531 A24 2.10050 -0.00004 -0.00023 -0.00016 -0.00038 2.10011 D1 0.00007 0.00000 0.00000 0.00002 0.00002 0.00009 D2 3.14150 0.00000 0.00000 -0.00004 -0.00004 3.14146 D3 -3.14147 0.00000 0.00000 0.00004 0.00005 -3.14142 D4 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D5 0.00032 0.00000 0.00001 0.00011 0.00012 0.00043 D6 -3.14134 0.00000 0.00001 0.00009 0.00010 -3.14124 D7 -3.14133 0.00000 0.00001 0.00009 0.00009 -3.14124 D8 0.00020 0.00000 0.00001 0.00007 0.00008 0.00028 D9 -0.00075 0.00000 -0.00003 -0.00025 -0.00028 -0.00103 D10 2.15567 0.00000 -0.00011 -0.00016 -0.00027 2.15540 D11 -2.15716 0.00000 0.00006 -0.00034 -0.00028 -2.15744 D12 3.14100 0.00000 -0.00002 -0.00020 -0.00022 3.14079 D13 -0.98576 0.00000 -0.00011 -0.00010 -0.00021 -0.98597 D14 0.98459 0.00000 0.00007 -0.00028 -0.00021 0.98438 D15 0.00103 0.00000 0.00004 0.00035 0.00039 0.00141 D16 2.14369 0.00001 -0.00011 0.00058 0.00047 2.14416 D17 -2.14160 0.00000 0.00019 0.00013 0.00031 -2.14128 D18 -2.14159 0.00000 0.00019 0.00013 0.00031 -2.14128 D19 0.00107 0.00000 0.00004 0.00036 0.00040 0.00147 D20 1.99897 -0.00001 0.00034 -0.00010 0.00024 1.99921 D21 2.14369 0.00001 -0.00011 0.00058 0.00047 2.14416 D22 -1.99684 0.00001 -0.00026 0.00082 0.00056 -1.99628 D23 0.00107 0.00000 0.00004 0.00036 0.00040 0.00147 D24 -0.00074 0.00000 -0.00003 -0.00026 -0.00028 -0.00102 D25 3.14101 0.00000 -0.00002 -0.00020 -0.00022 3.14079 D26 -2.15715 0.00000 0.00006 -0.00034 -0.00028 -2.15744 D27 0.98460 0.00000 0.00007 -0.00029 -0.00022 0.98438 D28 2.15568 0.00000 -0.00012 -0.00016 -0.00028 2.15540 D29 -0.98575 0.00000 -0.00011 -0.00011 -0.00022 -0.98597 D30 0.00006 0.00000 0.00000 0.00003 0.00003 0.00009 D31 -3.14147 0.00000 0.00001 0.00004 0.00005 -3.14142 D32 3.14149 0.00000 0.00000 -0.00003 -0.00003 3.14145 D33 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00006 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000548 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-1.244628D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4672 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0887 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5605 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.0994 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0994 -DE/DX = 0.0 ! ! R9 R(4,5) 1.511 -DE/DX = -0.0001 ! ! R10 R(4,10) 1.0994 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0994 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3396 -DE/DX = 0.0001 ! ! R13 R(5,11) 1.0887 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.3397 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.3496 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.3107 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.1769 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3305 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.4926 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.4834 -DE/DX = 0.0 ! ! A8 A(2,3,9) 108.2976 -DE/DX = 0.0 ! ! A9 A(2,3,13) 108.3008 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.794 -DE/DX = 0.0 ! ! A11 A(4,3,13) 109.7918 -DE/DX = 0.0 ! ! A12 A(9,3,13) 104.6003 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.4834 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.7917 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.7941 -DE/DX = 0.0 ! ! A16 A(5,4,10) 108.3007 -DE/DX = 0.0 ! ! A17 A(5,4,14) 108.2977 -DE/DX = 0.0 ! ! A18 A(10,4,14) 104.6003 -DE/DX = 0.0 ! ! A19 A(4,5,6) 123.1769 -DE/DX = 0.0 ! ! A20 A(4,5,11) 116.4926 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.3305 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.3397 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.3107 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.3496 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0041 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9946 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9928 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0024 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0181 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9853 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9849 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0117 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.043 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 123.5108 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) -123.5964 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 179.9662 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -56.4799 -DE/DX = 0.0 ! ! D14 D(8,2,3,13) 56.4128 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0588 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 122.8241 -DE/DX = 0.0 ! ! D17 D(2,3,4,14) -122.7045 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -122.7043 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) 0.061 -DE/DX = 0.0 ! ! D20 D(9,3,4,14) 114.5324 -DE/DX = 0.0 ! ! D21 D(13,3,4,5) 122.8243 -DE/DX = 0.0 ! ! D22 D(13,3,4,10) -114.4104 -DE/DX = 0.0 ! ! D23 D(13,3,4,14) 0.061 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -0.0425 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 179.9667 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -123.5957 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 56.4135 -DE/DX = 0.0 ! ! D28 D(14,4,5,6) 123.5116 -DE/DX = 0.0 ! ! D29 D(14,4,5,11) -56.4792 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 0.0036 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -179.993 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 179.994 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.0025 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279760 0.733626 -0.000193 2 6 0 0.135639 1.430341 -0.000183 3 6 0 -1.228324 0.780241 0.000294 4 6 0 -1.228317 -0.780252 -0.000273 5 6 0 0.135653 -1.430340 0.000178 6 6 0 1.279766 -0.733614 0.000177 7 1 0 2.237230 1.249406 -0.000428 8 1 0 0.154809 2.518859 -0.000371 9 1 0 -1.787671 1.152219 0.870591 10 1 0 -1.788591 -1.152823 0.869163 11 1 0 0.154832 -2.518858 0.000358 12 1 0 2.237241 -1.249385 0.000397 13 1 0 -1.788621 1.152809 -0.869129 14 1 0 -1.787680 -1.152237 -0.870557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339561 0.000000 3 C 2.508517 1.510969 0.000000 4 C 2.929552 2.597518 1.560493 0.000000 5 C 2.447800 2.860681 2.597518 1.510969 0.000000 6 C 1.467239 2.447800 2.929552 2.508517 1.339561 7 H 1.087556 2.109364 3.497167 4.016158 3.405534 8 H 2.110112 1.088687 2.221678 3.577313 3.949245 9 H 3.215994 2.129489 1.099388 2.192196 3.335626 10 H 3.705299 3.336340 2.192160 1.099379 2.129522 11 H 3.441527 3.949245 3.577313 2.221678 1.088687 12 H 2.202068 3.405534 4.016158 3.497167 2.109364 13 H 3.216477 2.129523 1.099379 2.192162 3.336342 14 H 3.704483 3.335629 2.192198 1.099388 2.129490 6 7 8 9 10 6 C 0.000000 7 H 2.202068 0.000000 8 H 3.441527 2.438850 0.000000 9 H 3.704478 4.119217 2.529726 0.000000 10 H 3.216472 4.768031 4.244307 2.305042 0.000000 11 H 2.110112 4.305367 5.037717 4.243516 2.529381 12 H 1.087556 2.498791 4.305367 4.767060 4.119636 13 H 3.705304 4.119641 2.529378 1.739721 2.887489 14 H 3.215999 4.767065 4.243517 2.888272 1.739721 11 12 13 14 11 H 0.000000 12 H 2.438850 0.000000 13 H 4.244308 4.768036 0.000000 14 H 2.529723 4.119222 2.305046 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 1.282567 0.733620 -0.000193 2 6 0 0.138450 1.430341 -0.000183 3 6 0 -1.225517 0.780246 0.000294 4 6 0 -1.225516 -0.780247 -0.000274 5 6 0 0.138451 -1.430340 0.000177 6 6 0 1.282567 -0.733619 0.000176 7 1 0 2.240039 1.249396 -0.000429 8 1 0 0.157624 2.518858 -0.000372 9 1 0 -1.784862 1.152226 0.870591 10 1 0 -1.785792 -1.152815 0.869162 11 1 0 0.157626 -2.518858 0.000357 12 1 0 2.240040 -1.249395 0.000397 13 1 0 -1.785811 1.152816 -0.869129 14 1 0 -1.784881 -1.152229 -0.870558 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053058 4.9556103 2.5673408 ********************************************************************** 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 -- -10.18742 -10.18725 -10.18047 -10.18047 -10.17664 Alpha occ. eigenvalues -- -10.17632 -0.82539 -0.73615 -0.73512 -0.61666 Alpha occ. eigenvalues -- -0.58309 -0.49759 -0.46820 -0.44957 -0.41835 Alpha occ. eigenvalues -- -0.40741 -0.38127 -0.36214 -0.32709 -0.31682 Alpha occ. eigenvalues -- -0.30190 -0.20104 Alpha virt. eigenvalues -- -0.01512 0.09142 0.10789 0.12717 0.13234 Alpha virt. eigenvalues -- 0.14660 0.16629 0.16930 0.19671 0.23046 Alpha virt. eigenvalues -- 0.23484 0.25180 0.27225 0.34409 0.45215 Alpha virt. eigenvalues -- 0.48773 0.51849 0.53571 0.54085 0.58498 Alpha virt. eigenvalues -- 0.59451 0.61455 0.63037 0.63670 0.64459 Alpha virt. eigenvalues -- 0.66692 0.68679 0.70966 0.71270 0.76884 Alpha virt. eigenvalues -- 0.84885 0.85094 0.86173 0.87787 0.88193 Alpha virt. eigenvalues -- 0.91192 0.92532 0.93485 0.93830 0.95111 Alpha virt. eigenvalues -- 0.97223 1.07070 1.12596 1.18346 1.21302 Alpha virt. eigenvalues -- 1.27399 1.34123 1.46808 1.47629 1.50815 Alpha virt. eigenvalues -- 1.51657 1.69095 1.70329 1.82005 1.84328 Alpha virt. eigenvalues -- 1.87773 1.89314 1.90650 2.00472 2.00656 Alpha virt. eigenvalues -- 2.01311 2.11768 2.14832 2.20303 2.21619 Alpha virt. eigenvalues -- 2.23165 2.33558 2.35157 2.44279 2.49120 Alpha virt. eigenvalues -- 2.54538 2.59223 2.63785 2.66352 2.69063 Alpha virt. eigenvalues -- 2.72073 2.98108 3.22042 4.07852 4.16274 Alpha virt. eigenvalues -- 4.17524 4.34684 4.40341 4.66772 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18742 -10.18725 -10.18047 -10.18047 -10.17664 1 1 C 1S 0.00023 0.00062 -0.07100 0.07686 0.69767 2 2S -0.00011 0.00025 -0.00300 0.00334 0.03464 3 2PX 0.00011 0.00002 -0.00024 0.00026 -0.00008 4 2PY 0.00001 -0.00004 0.00017 -0.00005 0.00008 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00035 -0.00443 -0.00617 0.00247 -0.00808 7 3PX -0.00009 0.00221 0.00359 -0.00148 0.00119 8 3PY 0.00035 0.00207 0.00052 0.00028 -0.00072 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00002 0.00004 0.00085 -0.00090 -0.00658 11 4YY 0.00002 0.00002 0.00087 -0.00092 -0.00687 12 4ZZ -0.00009 0.00006 0.00083 -0.00088 -0.00683 13 4XY -0.00004 -0.00001 -0.00001 0.00006 -0.00006 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.01203 0.01236 -0.69828 0.69766 -0.07723 17 2S 0.00038 0.00023 -0.03497 0.03463 -0.00432 18 2PX 0.00015 0.00007 0.00014 -0.00008 -0.00021 19 2PY 0.00016 0.00005 0.00014 -0.00005 0.00021 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00283 0.00695 0.01354 -0.00999 0.00465 22 3PX -0.00183 -0.00188 -0.00004 0.00008 0.00116 23 3PY -0.00117 -0.00346 -0.00341 0.00119 -0.00149 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00040 -0.00040 0.00645 -0.00644 0.00053 26 4YY -0.00021 -0.00025 0.00651 -0.00655 0.00060 27 4ZZ -0.00028 -0.00029 0.00662 -0.00676 0.00061 28 4XY -0.00010 -0.00009 0.00010 -0.00012 0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.70198 0.70224 0.01260 -0.01217 0.00108 32 2S 0.03519 0.03601 0.00098 -0.00076 0.00000 33 2PX 0.00001 0.00000 0.00015 -0.00020 -0.00004 34 2PY 0.00007 -0.00004 0.00007 0.00001 -0.00002 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.01052 -0.02091 -0.00560 0.00236 -0.00041 37 3PX -0.00068 -0.00215 -0.00261 0.00130 -0.00025 38 3PY -0.00126 0.00261 0.00082 0.00020 0.00007 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00646 -0.00622 0.00015 -0.00014 0.00003 41 4YY -0.00669 -0.00601 0.00006 -0.00005 0.00001 42 4ZZ -0.00634 -0.00604 -0.00002 0.00002 -0.00005 43 4XY -0.00003 0.00004 0.00017 -0.00015 0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.70198 -0.70224 -0.01260 -0.01217 0.00108 47 2S 0.03519 -0.03601 -0.00098 -0.00076 0.00000 48 2PX 0.00001 0.00000 -0.00015 -0.00020 -0.00004 49 2PY -0.00007 -0.00004 0.00007 -0.00001 0.00002 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.01052 0.02091 0.00560 0.00236 -0.00041 52 3PX -0.00068 0.00215 0.00261 0.00130 -0.00025 53 3PY 0.00126 0.00261 0.00082 -0.00020 -0.00007 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00646 0.00622 -0.00015 -0.00014 0.00003 56 4YY -0.00669 0.00601 -0.00006 -0.00005 0.00001 57 4ZZ -0.00634 0.00604 0.00002 0.00002 -0.00005 58 4XY 0.00003 0.00004 0.00017 0.00015 -0.00003 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.01203 -0.01236 0.69834 0.69760 -0.07723 62 2S 0.00038 -0.00023 0.03497 0.03463 -0.00432 63 2PX 0.00015 -0.00007 -0.00014 -0.00008 -0.00021 64 2PY -0.00016 0.00005 0.00014 0.00005 -0.00021 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00283 -0.00695 -0.01354 -0.00999 0.00465 67 3PX -0.00183 0.00188 0.00004 0.00008 0.00116 68 3PY 0.00117 -0.00346 -0.00341 -0.00119 0.00149 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00040 0.00040 -0.00645 -0.00644 0.00053 71 4YY -0.00021 0.00025 -0.00651 -0.00655 0.00060 72 4ZZ -0.00028 0.00029 -0.00662 -0.00676 0.00061 73 4XY 0.00010 -0.00009 0.00010 0.00012 -0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00023 -0.00062 0.07101 0.07686 0.69767 77 2S -0.00011 -0.00025 0.00300 0.00334 0.03464 78 2PX 0.00011 -0.00002 0.00024 0.00026 -0.00008 79 2PY -0.00001 -0.00004 0.00017 0.00005 -0.00008 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00035 0.00443 0.00617 0.00247 -0.00808 82 3PX -0.00009 -0.00221 -0.00359 -0.00148 0.00119 83 3PY -0.00035 0.00207 0.00051 -0.00028 0.00072 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00002 -0.00004 -0.00085 -0.00090 -0.00658 86 4YY 0.00002 -0.00002 -0.00087 -0.00092 -0.00687 87 4ZZ -0.00009 -0.00006 -0.00083 -0.00088 -0.00683 88 4XY 0.00004 -0.00001 -0.00001 -0.00006 0.00006 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00003 -0.00010 -0.00004 -0.00004 -0.00031 92 2S 0.00008 -0.00068 -0.00078 0.00041 0.00120 93 8 H 1S -0.00005 0.00002 0.00033 -0.00026 0.00002 94 2S 0.00038 0.00065 -0.00064 0.00123 0.00016 95 9 H 1S -0.00008 0.00028 0.00019 -0.00008 0.00002 96 2S 0.00194 0.00205 -0.00043 0.00024 -0.00003 97 10 H 1S -0.00008 -0.00028 -0.00019 -0.00008 0.00002 98 2S 0.00194 -0.00205 0.00043 0.00024 -0.00003 99 11 H 1S -0.00005 -0.00002 -0.00033 -0.00026 0.00002 100 2S 0.00038 -0.00065 0.00064 0.00123 0.00016 101 12 H 1S -0.00003 0.00010 0.00004 -0.00004 -0.00031 102 2S 0.00008 0.00068 0.00078 0.00041 0.00120 103 13 H 1S -0.00008 0.00028 0.00019 -0.00008 0.00002 104 2S 0.00194 0.00205 -0.00043 0.00024 -0.00003 105 14 H 1S -0.00008 -0.00028 -0.00019 -0.00008 0.00002 106 2S 0.00194 -0.00205 0.00043 0.00024 -0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -10.17632 -0.82539 -0.73615 -0.73512 -0.61666 1 1 C 1S 0.69855 -0.09603 -0.07121 0.10430 0.08068 2 2S 0.03533 0.18330 0.14148 -0.20371 -0.16364 3 2PX -0.00018 -0.05290 -0.06219 0.00034 0.01409 4 2PY -0.00030 -0.01967 0.08321 0.03724 -0.10049 5 2PZ 0.00000 0.00001 -0.00001 -0.00001 0.00003 6 3S -0.01847 0.12104 0.09039 -0.14604 -0.12213 7 3PX 0.00453 -0.00455 0.01092 -0.00975 -0.02517 8 3PY 0.00335 -0.00350 0.02151 0.00713 -0.02957 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 10 4XX -0.00628 0.00270 0.00638 0.00123 -0.00359 11 4YY -0.00609 0.00326 -0.00684 -0.00546 0.00708 12 4ZZ -0.00653 -0.01062 -0.00649 0.01063 0.00673 13 4XY -0.00016 -0.00051 -0.00488 -0.00103 -0.00020 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.07143 -0.09402 -0.12609 0.01439 0.01789 17 2S -0.00411 0.17916 0.24548 -0.02795 -0.03579 18 2PX -0.00013 0.01100 0.01661 -0.11132 -0.17697 19 2PY 0.00016 -0.05180 -0.01813 0.01322 0.00999 20 2PZ 0.00000 0.00001 0.00001 0.00001 0.00004 21 3S 0.00890 0.11651 0.19448 -0.02415 -0.04116 22 3PX 0.00106 -0.00256 -0.00176 -0.02117 -0.04355 23 3PY -0.00379 -0.00277 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4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 46 4 C 1S -0.00076 -0.08722 0.06564 -0.11159 0.10017 47 2S -0.00031 0.16339 -0.12658 0.21646 -0.20293 48 2PX 0.00006 0.03540 -0.04269 -0.02613 0.02253 49 2PY -0.00002 0.01684 0.06509 0.03608 0.10336 50 2PZ 0.00000 0.00002 0.00000 0.00001 0.00005 51 3S 0.00385 0.12807 -0.11041 0.18490 -0.19287 52 3PX 0.00140 0.00580 -0.00556 -0.01100 0.01572 53 3PY 0.00092 0.00331 0.01576 0.00573 0.04172 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 55 4XX -0.00007 0.00198 -0.00601 -0.00559 0.00088 56 4YY -0.00005 0.00171 0.00686 0.00408 0.01064 57 4ZZ -0.00007 -0.00324 0.00040 0.00028 -0.00531 58 4XY 0.00003 -0.00056 0.00383 0.00152 -0.00255 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 61 5 C 1S 0.07143 -0.09402 0.12609 0.01439 -0.01789 62 2S 0.00411 0.17916 -0.24548 -0.02795 0.03579 63 2PX 0.00013 0.01100 -0.01661 -0.11132 0.17697 64 2PY 0.00016 0.05180 -0.01813 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4YZ -0.00009 -0.00027 0.00005 0.00014 0.00002 76 6 C 1S 0.02815 0.10343 -0.02496 -0.00550 0.07505 77 2S -0.10774 0.55965 0.15245 -0.12794 -0.10928 78 2PX 0.39964 0.12885 -0.26706 0.31010 0.12036 79 2PY 0.37066 0.00842 -0.01342 0.35466 -0.01995 80 2PZ -0.00001 0.00008 -0.00004 -0.00004 0.00004 81 3S -1.12764 -5.85361 1.15545 -0.17723 -2.54390 82 3PX 0.61842 3.02439 -0.46331 0.93526 1.11649 83 3PY 0.11042 -1.42700 -0.51954 1.67712 -0.84833 84 3PZ 0.00013 0.00063 -0.00001 -0.00040 0.00030 85 4XX -0.16401 -0.49049 0.56134 -0.63249 0.33000 86 4YY -0.16608 -0.17200 -0.27631 0.53205 -0.47964 87 4ZZ 0.26418 0.66327 -0.19158 0.03834 0.36052 88 4XY -0.45838 -0.00391 0.16522 -0.48078 -0.65345 89 4XZ -0.00031 -0.00026 0.00014 0.00007 0.00016 90 4YZ -0.00050 0.00014 0.00004 -0.00017 0.00021 91 7 H 1S -0.08888 -0.14179 -0.16167 0.00347 0.29095 92 2S -0.08887 0.80206 0.10255 -0.00421 0.15270 93 8 H 1S 0.18754 0.17387 0.18000 0.02736 -0.21876 94 2S 0.04884 -0.58855 -0.08888 0.00268 -0.09225 95 9 H 1S 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0.04114 0.21707 0.20968 0.20094 0.35935 8 3PY 0.01686 -0.04365 -0.05270 -0.03772 0.14686 9 3PZ -0.00002 -0.00006 -0.00003 -0.00004 -0.00009 10 4XX -0.93455 0.98074 -0.48507 0.43897 1.01783 11 4YY -0.84729 0.78732 -0.67450 0.35018 1.18356 12 4ZZ -0.91930 0.88339 -0.57904 0.29262 0.91853 13 4XY -0.01729 -0.07744 -0.04813 -0.12163 -0.11227 14 4XZ 0.00002 0.00000 0.00001 -0.00002 0.00002 15 4YZ -0.00003 0.00004 0.00004 0.00001 -0.00006 16 2 C 1S -0.17764 -0.11477 -0.29243 -0.26373 -0.05311 17 2S 1.25157 0.60875 1.75411 1.57856 0.21951 18 2PX 0.05326 -0.18553 0.02718 -0.03670 -0.16987 19 2PY -0.06897 0.07338 0.04679 0.13414 0.07511 20 2PZ 0.00000 0.00000 -0.00003 -0.00003 0.00002 21 3S 0.25671 0.62430 1.17462 1.62127 0.48118 22 3PX 0.00578 0.19610 0.01804 -0.07039 0.31727 23 3PY 0.12648 -0.12396 -0.27665 -0.29808 -0.14355 24 3PZ 0.00003 0.00005 0.00005 0.00011 -0.00005 25 4XX -0.63434 -0.46501 -1.10355 -1.27339 -0.27100 26 4YY -0.70528 -0.46777 -1.10955 -1.03366 -0.21517 27 4ZZ -0.68449 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1.35290 -0.59381 -1.17494 -1.30852 48 2PX 0.04757 -0.01206 -0.05430 0.09265 0.01569 49 2PY 0.00652 0.02082 0.04990 -0.04017 0.04755 50 2PZ 0.00000 0.00002 -0.00006 0.00001 0.00001 51 3S 0.52972 0.93189 -0.22984 -1.23041 -1.78524 52 3PX -0.05030 -0.03884 0.21810 -0.17956 -0.00862 53 3PY -0.06019 -0.08995 0.08078 0.09126 -0.08900 54 3PZ 0.00014 -0.00007 0.00025 0.00008 0.00000 55 4XX -0.52307 -0.91431 0.27652 0.93750 0.88955 56 4YY -0.49621 -0.80767 0.44540 0.74686 1.06197 57 4ZZ -0.57949 -0.96669 0.42324 0.79252 0.92262 58 4XY -0.04529 -0.01448 0.09509 -0.10612 0.00337 59 4XZ 0.00003 0.00003 -0.00003 0.00008 -0.00001 60 4YZ 0.00001 0.00002 0.00006 -0.00011 0.00007 61 5 C 1S -0.17764 -0.11477 0.29243 -0.26373 0.05311 62 2S 1.25157 0.60875 -1.75411 1.57856 -0.21951 63 2PX 0.05326 -0.18553 -0.02718 -0.03670 0.16987 64 2PY 0.06897 -0.07338 0.04679 -0.13414 0.07511 65 2PZ 0.00000 0.00001 -0.00003 0.00003 0.00002 66 3S 0.25671 0.62430 -1.17462 1.62127 -0.48118 67 3PX 0.00578 0.19610 -0.01804 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0.29262 -0.91853 88 4XY 0.01729 0.07744 -0.04813 0.12163 -0.11227 89 4XZ -0.00001 0.00000 0.00001 0.00001 0.00003 90 4YZ -0.00003 0.00004 -0.00004 0.00001 0.00006 91 7 H 1S 0.10851 -0.09144 0.04823 -0.02795 -0.07061 92 2S -0.21130 0.12505 -0.14014 0.05031 0.13960 93 8 H 1S 0.08114 0.05363 0.12192 0.07521 0.02357 94 2S -0.19004 -0.08076 -0.14695 -0.16222 -0.02068 95 9 H 1S 0.05345 0.08355 0.04623 -0.03500 0.01923 96 2S -0.17221 -0.26907 -0.19255 0.18620 -0.30595 97 10 H 1S 0.05339 0.08352 -0.04621 -0.03504 -0.01924 98 2S -0.17231 -0.26897 0.19233 0.18613 0.30590 99 11 H 1S 0.08114 0.05363 -0.12192 0.07521 -0.02357 100 2S -0.19004 -0.08076 0.14695 -0.16222 0.02068 101 12 H 1S 0.10851 -0.09144 -0.04823 -0.02795 0.07061 102 2S -0.21130 0.12505 0.14014 0.05031 -0.13960 103 13 H 1S 0.05339 0.08352 0.04621 -0.03504 0.01924 104 2S -0.17231 -0.26897 -0.19233 0.18613 -0.30590 105 14 H 1S 0.05345 0.08355 -0.04622 -0.03500 -0.01923 106 2S -0.17221 -0.26907 0.19255 0.18620 0.30594 106 V Eigenvalues 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0.00000 0.00000 104 2S -0.00001 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00001 0.00000 -0.00001 0.00007 0.00000 106 2S -0.00014 0.00007 -0.00004 0.00032 0.00000 76 77 78 79 80 76 6 C 1S 2.05258 77 2S -0.01382 0.32759 78 2PX 0.00000 0.00000 0.42548 79 2PY 0.00000 0.00000 0.00000 0.40715 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.33713 81 3S -0.02920 0.19641 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.05959 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07567 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.13237 85 4XX -0.00157 0.00132 0.00000 0.00000 0.00000 86 4YY -0.00137 -0.00219 0.00000 0.00000 0.00000 87 4ZZ -0.00090 -0.01130 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00015 -0.00012 -0.00053 0.00000 92 2S 0.00017 -0.00232 -0.00223 -0.00823 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00011 0.00001 0.00049 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00001 0.00001 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00011 0.00033 0.00002 -0.00025 99 11 H 1S 0.00000 -0.00025 -0.00024 -0.00056 0.00000 100 2S 0.00024 -0.00329 -0.00235 -0.00782 0.00000 101 12 H 1S -0.00199 0.03134 0.07697 0.02187 0.00000 102 2S -0.00122 0.01185 0.05144 0.01423 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00001 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00011 0.00033 0.00002 -0.00025 81 82 83 84 85 81 3S 0.22159 82 3PX 0.00000 0.03881 83 3PY 0.00000 0.00000 0.05028 84 3PZ 0.00000 0.00000 0.00000 0.16249 85 4XX 0.00224 0.00000 0.00000 0.00000 0.00133 86 4YY -0.00117 0.00000 0.00000 0.00000 -0.00024 87 4ZZ -0.00697 0.00000 0.00000 0.00000 -0.00002 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00439 0.00054 -0.00315 0.00000 0.00000 92 2S -0.01770 0.00125 -0.01260 0.00000 0.00014 93 8 H 1S 0.00010 -0.00003 0.00028 0.00000 0.00000 94 2S 0.00158 -0.00019 0.00339 0.00000 -0.00001 95 9 H 1S 0.00002 0.00004 0.00001 0.00001 0.00000 96 2S 0.00050 0.00050 0.00016 0.00014 0.00000 97 10 H 1S 0.00000 -0.00006 0.00004 -0.00021 0.00000 98 2S 0.00003 0.00012 0.00025 -0.00187 -0.00003 99 11 H 1S -0.00331 -0.00048 -0.00067 0.00000 -0.00004 100 2S -0.01088 -0.00230 -0.00518 0.00000 -0.00072 101 12 H 1S 0.04145 0.03184 0.00873 0.00000 0.00414 102 2S 0.03381 0.02561 0.00782 0.00000 0.00435 103 13 H 1S 0.00002 0.00004 0.00001 0.00001 0.00000 104 2S 0.00050 0.00050 0.00016 0.00014 0.00000 105 14 H 1S 0.00000 -0.00006 0.00004 -0.00021 0.00000 106 2S 0.00003 0.00012 0.00025 -0.00188 -0.00003 86 87 88 89 90 86 4YY 0.00128 87 4ZZ 0.00008 0.00092 88 4XY 0.00000 0.00000 0.00141 89 4XZ 0.00000 0.00000 0.00000 0.00038 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 91 7 H 1S 0.00002 0.00000 0.00006 0.00000 0.00000 92 2S -0.00023 0.00008 0.00032 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00000 99 11 H 1S 0.00012 0.00000 0.00007 0.00000 0.00000 100 2S 0.00114 0.00010 0.00017 0.00000 0.00000 101 12 H 1S -0.00093 -0.00073 0.00324 0.00000 0.00000 102 2S -0.00162 -0.00084 0.00074 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 91 92 93 94 95 91 7 H 1S 0.21770 92 2S 0.11683 0.16859 93 8 H 1S -0.00002 -0.00111 0.21690 94 2S -0.00126 -0.00643 0.11498 0.16176 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00016 0.21501 96 2S 0.00000 -0.00017 -0.00025 -0.00010 0.11336 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00005 98 2S 0.00000 0.00001 0.00000 -0.00012 -0.00184 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00015 0.00000 0.00001 0.00000 101 12 H 1S -0.00001 -0.00077 0.00000 0.00000 0.00000 102 2S -0.00077 -0.00436 0.00000 -0.00015 0.00000 103 13 H 1S 0.00000 0.00000 -0.00001 -0.00016 -0.00048 104 2S 0.00000 -0.00017 -0.00025 -0.00011 -0.00813 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00000 -0.00012 0.00041 96 97 98 99 100 96 2S 0.15593 97 10 H 1S -0.00184 0.21501 98 2S -0.00805 0.11335 0.15593 99 11 H 1S 0.00000 -0.00001 -0.00025 0.21690 100 2S -0.00012 -0.00016 -0.00011 0.11498 0.16176 101 12 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00126 102 2S 0.00001 0.00000 -0.00017 -0.00111 -0.00643 103 13 H 1S -0.00814 0.00000 0.00041 0.00000 0.00000 104 2S -0.02553 0.00041 0.00376 0.00000 -0.00012 105 14 H 1S 0.00041 -0.00048 -0.00813 -0.00001 -0.00016 106 2S 0.00377 -0.00814 -0.02553 -0.00025 -0.00010 101 102 103 104 105 101 12 H 1S 0.21770 102 2S 0.11683 0.16859 103 13 H 1S 0.00000 0.00000 0.21501 104 2S 0.00000 0.00001 0.11335 0.15593 105 14 H 1S 0.00000 0.00000 -0.00005 -0.00184 0.21501 106 2S 0.00000 -0.00017 -0.00184 -0.00805 0.11336 106 106 2S 0.15593 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.70808 3 2PX 0.76219 4 2PY 0.73487 5 2PZ 0.57587 6 3S 0.50150 7 3PX 0.20033 8 3PY 0.19620 9 3PZ 0.43843 10 4XX 0.01044 11 4YY 0.00237 12 4ZZ -0.02428 13 4XY 0.01244 14 4XZ 0.00333 15 4YZ 0.00527 16 2 C 1S 1.99188 17 2S 0.70784 18 2PX 0.74703 19 2PY 0.73911 20 2PZ 0.56361 21 3S 0.52741 22 3PX 0.17487 23 3PY 0.22759 24 3PZ 0.42454 25 4XX 0.00093 26 4YY 0.01433 27 4ZZ -0.02442 28 4XY 0.00942 29 4XZ 0.00710 30 4YZ 0.00148 31 3 C 1S 1.99212 32 2S 0.67981 33 2PX 0.70611 34 2PY 0.68441 35 2PZ 0.71783 36 3S 0.59444 37 3PX 0.30700 38 3PY 0.26746 39 3PZ 0.33344 40 4XX -0.00144 41 4YY -0.00185 42 4ZZ 0.00441 43 4XY 0.00823 44 4XZ 0.01058 45 4YZ 0.00688 46 4 C 1S 1.99212 47 2S 0.67981 48 2PX 0.70611 49 2PY 0.68441 50 2PZ 0.71783 51 3S 0.59444 52 3PX 0.30700 53 3PY 0.26746 54 3PZ 0.33344 55 4XX -0.00144 56 4YY -0.00185 57 4ZZ 0.00441 58 4XY 0.00823 59 4XZ 0.01058 60 4YZ 0.00688 61 5 C 1S 1.99188 62 2S 0.70784 63 2PX 0.74703 64 2PY 0.73911 65 2PZ 0.56361 66 3S 0.52741 67 3PX 0.17487 68 3PY 0.22759 69 3PZ 0.42454 70 4XX 0.00093 71 4YY 0.01433 72 4ZZ -0.02442 73 4XY 0.00942 74 4XZ 0.00710 75 4YZ 0.00148 76 6 C 1S 1.99185 77 2S 0.70808 78 2PX 0.76219 79 2PY 0.73487 80 2PZ 0.57587 81 3S 0.50150 82 3PX 0.20033 83 3PY 0.19620 84 3PZ 0.43843 85 4XX 0.01044 86 4YY 0.00237 87 4ZZ -0.02428 88 4XY 0.01244 89 4XZ 0.00333 90 4YZ 0.00527 91 7 H 1S 0.53395 92 2S 0.34555 93 8 H 1S 0.53301 94 2S 0.34461 95 9 H 1S 0.52889 96 2S 0.32200 97 10 H 1S 0.52890 98 2S 0.32201 99 11 H 1S 0.53301 100 2S 0.34461 101 12 H 1S 0.53395 102 2S 0.34555 103 13 H 1S 0.52890 104 2S 0.32202 105 14 H 1S 0.52889 106 2S 0.32200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826968 0.677132 -0.023988 -0.032058 -0.030216 0.418838 2 C 0.677132 4.899045 0.371688 -0.026124 -0.029682 -0.030216 3 C -0.023988 0.371688 5.051474 0.340491 -0.026124 -0.032058 4 C -0.032058 -0.026124 0.340491 5.051474 0.371688 -0.023988 5 C -0.030216 -0.029682 -0.026124 0.371688 4.899045 0.677132 6 C 0.418838 -0.030216 -0.032058 -0.023988 0.677132 4.826968 7 H 0.362070 -0.051083 0.006708 -0.000127 0.006266 -0.049076 8 H -0.036252 0.359981 -0.054510 0.004236 0.000067 0.005726 9 H -0.001541 -0.033740 0.366622 -0.030796 0.001556 0.001411 10 H 0.001408 0.001562 -0.030792 0.366627 -0.033724 -0.001525 11 H 0.005726 0.000067 0.004236 -0.054510 0.359981 -0.036252 12 H -0.049076 0.006266 -0.000127 0.006708 -0.051083 0.362070 13 H -0.001525 -0.033724 0.366627 -0.030792 0.001562 0.001408 14 H 0.001411 0.001556 -0.030796 0.366622 -0.033740 -0.001541 7 8 9 10 11 12 1 C 0.362070 -0.036252 -0.001541 0.001408 0.005726 -0.049076 2 C -0.051083 0.359981 -0.033740 0.001562 0.000067 0.006266 3 C 0.006708 -0.054510 0.366622 -0.030792 0.004236 -0.000127 4 C -0.000127 0.004236 -0.030796 0.366627 -0.054510 0.006708 5 C 0.006266 0.000067 0.001556 -0.033724 0.359981 -0.051083 6 C -0.049076 0.005726 0.001411 -0.001525 -0.036252 0.362070 7 H 0.619946 -0.008819 -0.000179 0.000012 -0.000156 -0.005896 8 H -0.008819 0.608617 -0.000510 -0.000126 0.000008 -0.000156 9 H -0.000179 -0.000510 0.597650 -0.011782 -0.000126 0.000012 10 H 0.000012 -0.000126 -0.011782 0.597642 -0.000521 -0.000178 11 H -0.000156 0.000008 -0.000126 -0.000521 0.608617 -0.008819 12 H -0.005896 -0.000156 0.000012 -0.000178 -0.008819 0.619946 13 H -0.000178 -0.000521 -0.042278 0.004589 -0.000126 0.000012 14 H 0.000012 -0.000126 0.004597 -0.042278 -0.000510 -0.000179 13 14 1 C -0.001525 0.001411 2 C -0.033724 0.001556 3 C 0.366627 -0.030796 4 C -0.030792 0.366622 5 C 0.001562 -0.033740 6 C 0.001408 -0.001541 7 H -0.000178 0.000012 8 H -0.000521 -0.000126 9 H -0.042278 0.004597 10 H 0.004589 -0.042278 11 H -0.000126 -0.000510 12 H 0.000012 -0.000179 13 H 0.597642 -0.011781 14 H -0.011781 0.597649 Mulliken charges: 1 1 C -0.118899 2 C -0.112728 3 C -0.309449 4 C -0.309449 5 C -0.112728 6 C -0.118899 7 H 0.120501 8 H 0.122386 9 H 0.149104 10 H 0.149086 11 H 0.122386 12 H 0.120501 13 H 0.149086 14 H 0.149103 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001602 2 C 0.009658 3 C -0.011260 4 C -0.011260 5 C 0.009658 6 C 0.001602 Electronic spatial extent (au): = 519.9653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5480 Y= 0.0000 Z= 0.0000 Tot= 0.5480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1310 YY= -34.4948 ZZ= -38.5448 XY= 0.0000 XZ= 0.0000 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5925 YY= 1.2288 ZZ= -2.8213 XY= 0.0000 XZ= 0.0000 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0796 YYY= 0.0000 ZZZ= 0.0001 XYY= -0.1030 XXY= 0.0000 XXZ= -0.0001 XZZ= -3.7756 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6043 YYYY= -307.5752 ZZZZ= -53.1017 XXXY= 0.0000 XXXZ= 0.0010 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= 0.0010 ZZZY= 0.0111 XXYY= -106.5958 XXZZ= -64.2163 YYZZ= -67.0450 XXYZ= -0.0032 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 2.170782245243D+02 E-N=-9.739505407903D+02 KE= 2.310633767881D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187425 15.882116 2 O -10.187253 15.888815 3 O -10.180470 15.880239 4 O -10.180467 15.879034 5 O -10.176635 15.877954 6 O -10.176318 15.885932 7 O -0.825391 1.428377 8 O -0.736149 1.561360 9 O -0.735117 1.467534 10 O -0.616657 1.435269 11 O -0.583091 1.399943 12 O -0.497591 0.935224 13 O -0.468201 1.324060 14 O -0.449573 0.884064 15 O -0.418353 1.384676 16 O -0.407411 1.218535 17 O -0.381265 1.214132 18 O -0.362136 1.032371 19 O -0.327088 1.387514 20 O -0.316824 1.351919 21 O -0.301899 1.013800 22 O -0.201044 1.198819 23 V -0.015116 1.257393 24 V 0.091422 0.895348 25 V 0.107895 1.482296 26 V 0.127171 0.908773 27 V 0.132339 0.882096 28 V 0.146596 0.970783 29 V 0.166294 1.353850 30 V 0.169296 1.339075 31 V 0.196708 1.194805 32 V 0.230459 1.057726 33 V 0.234839 1.409214 34 V 0.251804 1.369608 35 V 0.272250 1.724107 36 V 0.344092 1.425059 37 V 0.452151 2.166092 38 V 0.487733 1.519976 39 V 0.518491 1.877957 40 V 0.535712 1.929939 41 V 0.540849 1.803324 42 V 0.584980 2.115232 43 V 0.594513 2.004260 44 V 0.614551 2.084659 45 V 0.630371 1.840959 46 V 0.636703 2.066435 47 V 0.644591 2.377475 48 V 0.666918 2.213619 49 V 0.686792 2.443374 50 V 0.709661 2.289417 51 V 0.712705 1.998792 52 V 0.768841 2.537078 53 V 0.848848 2.544414 54 V 0.850936 2.696895 55 V 0.861733 2.664451 56 V 0.877870 2.617104 57 V 0.881928 2.688734 58 V 0.911923 2.476313 59 V 0.925317 2.590046 60 V 0.934847 1.939694 61 V 0.938301 2.494141 62 V 0.951109 2.709092 63 V 0.972229 2.597747 64 V 1.070702 2.235154 65 V 1.125963 2.252138 66 V 1.183463 2.301765 67 V 1.213020 2.219602 68 V 1.273990 2.393958 69 V 1.341227 2.414651 70 V 1.468076 2.616385 71 V 1.476294 2.516302 72 V 1.508152 2.647016 73 V 1.516574 2.703438 74 V 1.690952 2.897647 75 V 1.703293 3.039733 76 V 1.820047 2.932564 77 V 1.843279 3.110749 78 V 1.877730 3.078924 79 V 1.893136 3.224100 80 V 1.906503 3.321908 81 V 2.004723 3.210398 82 V 2.006558 3.479968 83 V 2.013106 3.487303 84 V 2.117680 3.597239 85 V 2.148319 3.376500 86 V 2.203029 3.503174 87 V 2.216186 3.576843 88 V 2.231649 3.419992 89 V 2.335581 3.576143 90 V 2.351569 3.684913 91 V 2.442786 3.823131 92 V 2.491195 3.863905 93 V 2.545383 4.212149 94 V 2.592230 3.856959 95 V 2.637849 4.196152 96 V 2.663516 4.634914 97 V 2.690628 4.155817 98 V 2.720729 4.445142 99 V 2.981080 4.835524 100 V 3.220421 5.016751 101 V 4.078524 10.146364 102 V 4.162740 10.185576 103 V 4.175241 10.198835 104 V 4.346841 10.157135 105 V 4.403412 10.282269 106 V 4.667725 10.519855 Total kinetic energy from orbitals= 2.310633767881D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RB3LYP|6-31G(d)|C6H8|ZZY15|22-Feb- 2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=g rid=ultrafine pop=full||Title Card Required||0,1|C,1.2797595934,0.7336 256001,-0.0001928092|C,0.1356394904,1.4303411966,-0.0001825838|C,-1.22 83242439,0.7802407211,0.0002941584|C,-1.228317045,-0.7802518665,-0.000 2731421|C,0.1356527094,-1.4303397779,0.0001780653|C,1.2797663748,-0.73 36136267,0.0001770532|H,2.2372295372,1.249405733,-0.0004282319|H,0.154 8090604,2.5188592104,-0.0003708748|H,-1.7876714354,1.1522185652,0.8705 914879|H,-1.7885909475,-1.1528229254,0.8691629984|H,0.1548322745,-2.51 88576165,0.0003576986|H,2.2372410867,-1.2493849186,0.0003972419|H,-1.7 886206199,1.1528085414,-0.8691287756|H,-1.7876798352,-1.1522368364,-0. 8705572864||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4158793|RMSD=3. 666e-009|RMSF=6.566e-005|Dipole=-0.2156122,-0.000001,0.0000014|Quadrup ole=1.1840033,0.9135655,-2.0975688,0.0000013,-0.0000256,-0.0004011|PG= C01 [X(C6H8)]||@ HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 2 minutes 31.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 15:03:31 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\REACTANTS\cyclohexadiene_OP_631.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2797595934,0.7336256001,-0.0001928092 C,0,0.1356394904,1.4303411966,-0.0001825838 C,0,-1.2283242439,0.7802407211,0.0002941584 C,0,-1.228317045,-0.7802518665,-0.0002731421 C,0,0.1356527094,-1.4303397779,0.0001780653 C,0,1.2797663748,-0.7336136267,0.0001770532 H,0,2.2372295372,1.249405733,-0.0004282319 H,0,0.1548090604,2.5188592104,-0.0003708748 H,0,-1.7876714354,1.1522185652,0.8705914879 H,0,-1.7885909475,-1.1528229254,0.8691629984 H,0,0.1548322745,-2.5188576165,0.0003576986 H,0,2.2372410867,-1.2493849186,0.0003972419 H,0,-1.7886206199,1.1528085414,-0.8691287756 H,0,-1.7876798352,-1.1522368364,-0.8705572864 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4672 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0876 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.511 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0887 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5605 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0994 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0994 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.511 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0994 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0994 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3396 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0887 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0876 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.3397 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.3496 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.3107 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.1769 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.3305 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.4926 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.4834 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 108.2976 calculate D2E/DX2 analytically ! ! A9 A(2,3,13) 108.3008 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 109.794 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 109.7918 calculate D2E/DX2 analytically ! ! A12 A(9,3,13) 104.6003 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.4834 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.7917 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.7941 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 108.3007 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 108.2977 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 104.6003 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 123.1769 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 116.4926 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 120.3305 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.3397 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 118.3107 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.3496 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0041 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9946 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9928 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0024 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0181 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9853 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9849 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0117 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.043 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 123.5108 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,13) -123.5964 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,4) 179.9662 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,9) -56.4799 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,13) 56.4128 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0588 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 122.8241 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,14) -122.7045 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,5) -122.7043 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,10) 0.061 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,14) 114.5324 calculate D2E/DX2 analytically ! ! D21 D(13,3,4,5) 122.8243 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,10) -114.4104 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,14) 0.061 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) -0.0425 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,11) 179.9667 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,6) -123.5957 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,11) 56.4135 calculate D2E/DX2 analytically ! ! D28 D(14,4,5,6) 123.5116 calculate D2E/DX2 analytically ! ! D29 D(14,4,5,11) -56.4792 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) 0.0036 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) -179.993 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 179.994 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -0.0025 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 1.279760 0.733626 -0.000193 2 6 0 0.135639 1.430341 -0.000183 3 6 0 -1.228324 0.780241 0.000294 4 6 0 -1.228317 -0.780252 -0.000273 5 6 0 0.135653 -1.430340 0.000178 6 6 0 1.279766 -0.733614 0.000177 7 1 0 2.237230 1.249406 -0.000428 8 1 0 0.154809 2.518859 -0.000371 9 1 0 -1.787671 1.152219 0.870591 10 1 0 -1.788591 -1.152823 0.869163 11 1 0 0.154832 -2.518858 0.000358 12 1 0 2.237241 -1.249385 0.000397 13 1 0 -1.788621 1.152809 -0.869129 14 1 0 -1.787680 -1.152237 -0.870557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339561 0.000000 3 C 2.508517 1.510969 0.000000 4 C 2.929552 2.597518 1.560493 0.000000 5 C 2.447800 2.860681 2.597518 1.510969 0.000000 6 C 1.467239 2.447800 2.929552 2.508517 1.339561 7 H 1.087556 2.109364 3.497167 4.016158 3.405534 8 H 2.110112 1.088687 2.221678 3.577313 3.949245 9 H 3.215994 2.129489 1.099388 2.192196 3.335626 10 H 3.705299 3.336340 2.192160 1.099379 2.129522 11 H 3.441527 3.949245 3.577313 2.221678 1.088687 12 H 2.202068 3.405534 4.016158 3.497167 2.109364 13 H 3.216477 2.129523 1.099379 2.192162 3.336342 14 H 3.704483 3.335629 2.192198 1.099388 2.129490 6 7 8 9 10 6 C 0.000000 7 H 2.202068 0.000000 8 H 3.441527 2.438850 0.000000 9 H 3.704478 4.119217 2.529726 0.000000 10 H 3.216472 4.768031 4.244307 2.305042 0.000000 11 H 2.110112 4.305367 5.037717 4.243516 2.529381 12 H 1.087556 2.498791 4.305367 4.767060 4.119636 13 H 3.705304 4.119641 2.529378 1.739721 2.887489 14 H 3.215999 4.767065 4.243517 2.888272 1.739721 11 12 13 14 11 H 0.000000 12 H 2.438850 0.000000 13 H 4.244308 4.768036 0.000000 14 H 2.529723 4.119222 2.305046 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 1.282567 0.733620 -0.000193 2 6 0 0.138450 1.430341 -0.000183 3 6 0 -1.225517 0.780246 0.000294 4 6 0 -1.225516 -0.780247 -0.000274 5 6 0 0.138451 -1.430340 0.000177 6 6 0 1.282567 -0.733619 0.000176 7 1 0 2.240039 1.249396 -0.000429 8 1 0 0.157624 2.518858 -0.000372 9 1 0 -1.784862 1.152226 0.870591 10 1 0 -1.785792 -1.152815 0.869162 11 1 0 0.157626 -2.518858 0.000357 12 1 0 2.240040 -1.249395 0.000397 13 1 0 -1.785811 1.152816 -0.869129 14 1 0 -1.784881 -1.152229 -0.870558 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053058 4.9556103 2.5673408 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.423700552467 1.386340789674 -0.000365589619 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 2.423700552467 1.386340789674 -0.000365589619 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 2.423700552467 1.386340789674 -0.000365589619 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.423700552467 1.386340789674 -0.000365589619 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.261632620060 2.702951861636 -0.000346266305 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.261632620060 2.702951861636 -0.000346266305 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.261632620060 2.702951861636 -0.000346266305 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.261632620060 2.702951861636 -0.000346266305 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.315890635180 1.474451212616 0.000554645806 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 -2.315890635180 1.474451212616 0.000554645806 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 -2.315890635180 1.474451212616 0.000554645806 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.315890635180 1.474451212616 0.000554645806 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.315889854792 -1.474452410320 -0.000517396788 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 -2.315889854792 -1.474452410320 -0.000517396788 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 -2.315889854792 -1.474452410320 -0.000517396788 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.315889854792 -1.474452410320 -0.000517396788 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 0.261634092313 -2.702951733913 0.000335261691 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 0.261634092313 -2.702951733913 0.000335261691 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 0.261634092313 -2.702951733913 0.000335261691 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 0.261634092313 -2.702951733913 0.000335261691 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.423701310128 -1.386339520381 0.000333349031 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 2.423701310128 -1.386339520381 0.000333349031 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 2.423701310128 -1.386339520381 0.000333349031 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.423701310128 -1.386339520381 0.000333349031 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.233060765147 2.361016117435 -0.000810473982 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 4.233060765147 2.361016117435 -0.000810473982 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.297866802605 4.759952640812 -0.000702084824 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 0.297866802605 4.759952640812 -0.000702084824 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -3.372900583464 2.177392061977 1.645178252732 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 -3.372900583464 2.177392061977 1.645178252732 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.374657151706 -2.178505072584 1.642478798848 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -3.374657151706 -2.178505072584 1.642478798848 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.297869272624 -4.759952497105 0.000674719330 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 0.297869272624 -4.759952497105 0.000674719330 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 4.233062056398 -2.361013877459 0.000749445416 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 4.233062056398 -2.361013877459 0.000749445416 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.374694277435 2.178506963312 -1.642416593163 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.374694277435 2.178506963312 -1.642416593163 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.372935394148 -2.177397532269 -1.645116087244 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 -3.372935394148 -2.177397532269 -1.645116087244 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 217.0782245243 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= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\REACTANTS\cyclohexadiene_OP_631.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=17066812. 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) = -233.415879310 A.U. after 1 cycles NFock= 1 Conv=0.20D-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= 7.96D+01 7.09D+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= 1.01D+01 1.05D+00. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.03D-02 7.83D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 9.71D-05 2.10D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.00D-08 7.38D-05. 21 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 3.86D-11 1.34D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 2.79D-14 2.71D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 234 with 45 vectors. Isotropic polarizability for W= 0.000000 57.74 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 -- -10.18742 -10.18725 -10.18047 -10.18047 -10.17664 Alpha occ. eigenvalues -- -10.17632 -0.82539 -0.73615 -0.73512 -0.61666 Alpha occ. eigenvalues -- -0.58309 -0.49759 -0.46820 -0.44957 -0.41835 Alpha occ. eigenvalues -- -0.40741 -0.38127 -0.36214 -0.32709 -0.31682 Alpha occ. eigenvalues -- -0.30190 -0.20104 Alpha virt. eigenvalues -- -0.01512 0.09142 0.10789 0.12717 0.13234 Alpha virt. eigenvalues -- 0.14660 0.16629 0.16930 0.19671 0.23046 Alpha virt. eigenvalues -- 0.23484 0.25180 0.27225 0.34409 0.45215 Alpha virt. eigenvalues -- 0.48773 0.51849 0.53571 0.54085 0.58498 Alpha virt. eigenvalues -- 0.59451 0.61455 0.63037 0.63670 0.64459 Alpha virt. eigenvalues -- 0.66692 0.68679 0.70966 0.71270 0.76884 Alpha virt. eigenvalues -- 0.84885 0.85094 0.86173 0.87787 0.88193 Alpha virt. eigenvalues -- 0.91192 0.92532 0.93485 0.93830 0.95111 Alpha virt. eigenvalues -- 0.97223 1.07070 1.12596 1.18346 1.21302 Alpha virt. eigenvalues -- 1.27399 1.34123 1.46808 1.47629 1.50815 Alpha virt. eigenvalues -- 1.51657 1.69095 1.70329 1.82005 1.84328 Alpha virt. eigenvalues -- 1.87773 1.89314 1.90650 2.00472 2.00656 Alpha virt. eigenvalues -- 2.01311 2.11768 2.14832 2.20303 2.21619 Alpha virt. eigenvalues -- 2.23165 2.33558 2.35157 2.44279 2.49120 Alpha virt. eigenvalues -- 2.54538 2.59223 2.63785 2.66352 2.69063 Alpha virt. eigenvalues -- 2.72073 2.98108 3.22042 4.07852 4.16274 Alpha virt. eigenvalues -- 4.17524 4.34684 4.40341 4.66772 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18742 -10.18725 -10.18047 -10.18047 -10.17664 1 1 C 1S 0.00023 0.00062 -0.07100 0.07687 0.69767 2 2S -0.00011 0.00025 -0.00300 0.00334 0.03464 3 2PX 0.00011 0.00002 -0.00024 0.00026 -0.00008 4 2PY 0.00001 -0.00004 0.00017 -0.00005 0.00008 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00035 -0.00443 -0.00617 0.00247 -0.00808 7 3PX -0.00009 0.00221 0.00359 -0.00148 0.00119 8 3PY 0.00035 0.00207 0.00052 0.00028 -0.00072 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00002 0.00004 0.00085 -0.00090 -0.00658 11 4YY 0.00002 0.00002 0.00087 -0.00092 -0.00687 12 4ZZ -0.00009 0.00006 0.00083 -0.00088 -0.00683 13 4XY -0.00004 -0.00001 -0.00001 0.00006 -0.00006 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.01203 0.01236 -0.69823 0.69771 -0.07723 17 2S 0.00038 0.00023 -0.03496 0.03463 -0.00432 18 2PX 0.00015 0.00007 0.00014 -0.00008 -0.00021 19 2PY 0.00016 0.00005 0.00014 -0.00005 0.00021 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00283 0.00695 0.01354 -0.00999 0.00465 22 3PX -0.00183 -0.00188 -0.00004 0.00008 0.00116 23 3PY -0.00117 -0.00346 -0.00341 0.00119 -0.00149 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00040 -0.00040 0.00645 -0.00644 0.00053 26 4YY -0.00021 -0.00025 0.00651 -0.00655 0.00060 27 4ZZ -0.00028 -0.00029 0.00662 -0.00676 0.00061 28 4XY -0.00010 -0.00009 0.00010 -0.00012 0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.70198 0.70224 0.01260 -0.01217 0.00108 32 2S 0.03519 0.03601 0.00098 -0.00076 0.00000 33 2PX 0.00001 0.00000 0.00014 -0.00020 -0.00004 34 2PY 0.00007 -0.00004 0.00007 0.00001 -0.00002 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.01052 -0.02091 -0.00560 0.00236 -0.00041 37 3PX -0.00068 -0.00215 -0.00261 0.00130 -0.00025 38 3PY -0.00126 0.00261 0.00082 0.00020 0.00007 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00646 -0.00622 0.00015 -0.00014 0.00003 41 4YY -0.00669 -0.00601 0.00006 -0.00005 0.00001 42 4ZZ -0.00634 -0.00604 -0.00002 0.00002 -0.00005 43 4XY -0.00003 0.00004 0.00017 -0.00015 0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.70198 -0.70224 -0.01261 -0.01217 0.00108 47 2S 0.03519 -0.03601 -0.00098 -0.00076 0.00000 48 2PX 0.00001 0.00000 -0.00015 -0.00020 -0.00004 49 2PY -0.00007 -0.00004 0.00007 -0.00001 0.00002 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.01052 0.02091 0.00560 0.00236 -0.00041 52 3PX -0.00068 0.00215 0.00261 0.00130 -0.00025 53 3PY 0.00126 0.00261 0.00082 -0.00020 -0.00007 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00646 0.00622 -0.00015 -0.00014 0.00003 56 4YY -0.00669 0.00601 -0.00006 -0.00005 0.00001 57 4ZZ -0.00634 0.00604 0.00002 0.00002 -0.00005 58 4XY 0.00003 0.00004 0.00017 0.00015 -0.00003 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.01203 -0.01236 0.69839 0.69755 -0.07723 62 2S 0.00038 -0.00023 0.03497 0.03463 -0.00432 63 2PX 0.00015 -0.00007 -0.00014 -0.00008 -0.00021 64 2PY -0.00016 0.00005 0.00014 0.00005 -0.00021 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00283 -0.00695 -0.01355 -0.00999 0.00465 67 3PX -0.00183 0.00188 0.00004 0.00008 0.00116 68 3PY 0.00117 -0.00346 -0.00341 -0.00119 0.00149 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00040 0.00040 -0.00645 -0.00644 0.00053 71 4YY -0.00021 0.00025 -0.00651 -0.00655 0.00060 72 4ZZ -0.00028 0.00029 -0.00662 -0.00676 0.00061 73 4XY 0.00010 -0.00009 0.00010 0.00012 -0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00023 -0.00062 0.07102 0.07685 0.69767 77 2S -0.00011 -0.00025 0.00300 0.00334 0.03464 78 2PX 0.00011 -0.00002 0.00024 0.00026 -0.00008 79 2PY -0.00001 -0.00004 0.00017 0.00005 -0.00008 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00035 0.00443 0.00617 0.00247 -0.00808 82 3PX -0.00009 -0.00221 -0.00359 -0.00148 0.00119 83 3PY -0.00035 0.00207 0.00051 -0.00028 0.00072 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00002 -0.00004 -0.00085 -0.00090 -0.00658 86 4YY 0.00002 -0.00002 -0.00087 -0.00092 -0.00687 87 4ZZ -0.00009 -0.00006 -0.00083 -0.00088 -0.00683 88 4XY 0.00004 -0.00001 -0.00001 -0.00006 0.00006 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00003 -0.00010 -0.00004 -0.00004 -0.00031 92 2S 0.00008 -0.00068 -0.00078 0.00041 0.00120 93 8 H 1S -0.00005 0.00002 0.00033 -0.00026 0.00002 94 2S 0.00038 0.00065 -0.00064 0.00123 0.00016 95 9 H 1S -0.00008 0.00028 0.00019 -0.00008 0.00002 96 2S 0.00194 0.00205 -0.00043 0.00024 -0.00003 97 10 H 1S -0.00008 -0.00028 -0.00019 -0.00008 0.00002 98 2S 0.00194 -0.00205 0.00043 0.00024 -0.00003 99 11 H 1S -0.00005 -0.00002 -0.00033 -0.00026 0.00002 100 2S 0.00038 -0.00065 0.00064 0.00123 0.00016 101 12 H 1S -0.00003 0.00010 0.00004 -0.00004 -0.00031 102 2S 0.00008 0.00068 0.00078 0.00041 0.00120 103 13 H 1S -0.00008 0.00028 0.00019 -0.00008 0.00002 104 2S 0.00194 0.00205 -0.00043 0.00024 -0.00003 105 14 H 1S -0.00008 -0.00028 -0.00019 -0.00008 0.00002 106 2S 0.00194 -0.00205 0.00043 0.00024 -0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -10.17632 -0.82539 -0.73615 -0.73512 -0.61666 1 1 C 1S -0.69855 -0.09603 -0.07121 0.10430 0.08068 2 2S -0.03533 0.18330 0.14148 -0.20371 -0.16364 3 2PX 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4YZ -0.00009 -0.00027 0.00005 0.00014 0.00002 76 6 C 1S 0.02815 0.10343 -0.02496 -0.00550 0.07505 77 2S -0.10774 0.55965 0.15245 -0.12794 -0.10928 78 2PX 0.39964 0.12885 -0.26706 0.31010 0.12036 79 2PY 0.37066 0.00842 -0.01342 0.35466 -0.01995 80 2PZ -0.00001 0.00008 -0.00004 -0.00004 0.00004 81 3S -1.12764 -5.85361 1.15545 -0.17723 -2.54390 82 3PX 0.61842 3.02439 -0.46331 0.93526 1.11649 83 3PY 0.11042 -1.42700 -0.51954 1.67712 -0.84833 84 3PZ 0.00013 0.00063 -0.00001 -0.00040 0.00030 85 4XX -0.16401 -0.49049 0.56134 -0.63249 0.33000 86 4YY -0.16608 -0.17200 -0.27631 0.53205 -0.47964 87 4ZZ 0.26418 0.66327 -0.19158 0.03834 0.36052 88 4XY -0.45838 -0.00391 0.16522 -0.48078 -0.65345 89 4XZ -0.00031 -0.00026 0.00014 0.00007 0.00016 90 4YZ -0.00050 0.00014 0.00004 -0.00017 0.00021 91 7 H 1S -0.08888 -0.14179 -0.16167 0.00347 0.29095 92 2S -0.08887 0.80206 0.10255 -0.00421 0.15270 93 8 H 1S 0.18754 0.17387 0.18000 0.02736 -0.21876 94 2S 0.04884 -0.58855 -0.08888 0.00268 -0.09225 95 9 H 1S 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0.00000 0.00000 104 2S -0.00001 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00001 0.00000 -0.00001 0.00007 0.00000 106 2S -0.00014 0.00007 -0.00004 0.00032 0.00000 76 77 78 79 80 76 6 C 1S 2.05258 77 2S -0.01382 0.32759 78 2PX 0.00000 0.00000 0.42548 79 2PY 0.00000 0.00000 0.00000 0.40715 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.33713 81 3S -0.02920 0.19641 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.05959 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07567 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.13237 85 4XX -0.00157 0.00132 0.00000 0.00000 0.00000 86 4YY -0.00137 -0.00219 0.00000 0.00000 0.00000 87 4ZZ -0.00090 -0.01130 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00015 -0.00012 -0.00053 0.00000 92 2S 0.00017 -0.00232 -0.00223 -0.00823 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00011 0.00001 0.00049 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00001 0.00001 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00011 0.00033 0.00002 -0.00025 99 11 H 1S 0.00000 -0.00025 -0.00024 -0.00056 0.00000 100 2S 0.00024 -0.00329 -0.00235 -0.00782 0.00000 101 12 H 1S -0.00199 0.03134 0.07697 0.02187 0.00000 102 2S -0.00122 0.01185 0.05144 0.01423 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00001 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00011 0.00033 0.00002 -0.00025 81 82 83 84 85 81 3S 0.22159 82 3PX 0.00000 0.03881 83 3PY 0.00000 0.00000 0.05028 84 3PZ 0.00000 0.00000 0.00000 0.16249 85 4XX 0.00224 0.00000 0.00000 0.00000 0.00133 86 4YY -0.00117 0.00000 0.00000 0.00000 -0.00024 87 4ZZ -0.00697 0.00000 0.00000 0.00000 -0.00002 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00439 0.00054 -0.00315 0.00000 0.00000 92 2S -0.01770 0.00125 -0.01260 0.00000 0.00014 93 8 H 1S 0.00010 -0.00003 0.00028 0.00000 0.00000 94 2S 0.00158 -0.00019 0.00339 0.00000 -0.00001 95 9 H 1S 0.00002 0.00004 0.00001 0.00001 0.00000 96 2S 0.00050 0.00050 0.00016 0.00014 0.00000 97 10 H 1S 0.00000 -0.00006 0.00004 -0.00021 0.00000 98 2S 0.00003 0.00012 0.00025 -0.00187 -0.00003 99 11 H 1S -0.00331 -0.00048 -0.00067 0.00000 -0.00004 100 2S -0.01088 -0.00230 -0.00518 0.00000 -0.00072 101 12 H 1S 0.04145 0.03184 0.00873 0.00000 0.00414 102 2S 0.03381 0.02561 0.00782 0.00000 0.00435 103 13 H 1S 0.00002 0.00004 0.00001 0.00001 0.00000 104 2S 0.00050 0.00050 0.00016 0.00014 0.00000 105 14 H 1S 0.00000 -0.00006 0.00004 -0.00021 0.00000 106 2S 0.00003 0.00012 0.00025 -0.00188 -0.00003 86 87 88 89 90 86 4YY 0.00128 87 4ZZ 0.00008 0.00092 88 4XY 0.00000 0.00000 0.00141 89 4XZ 0.00000 0.00000 0.00000 0.00038 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 91 7 H 1S 0.00002 0.00000 0.00006 0.00000 0.00000 92 2S -0.00023 0.00008 0.00032 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00000 99 11 H 1S 0.00012 0.00000 0.00007 0.00000 0.00000 100 2S 0.00114 0.00010 0.00017 0.00000 0.00000 101 12 H 1S -0.00093 -0.00073 0.00324 0.00000 0.00000 102 2S -0.00162 -0.00084 0.00074 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 91 92 93 94 95 91 7 H 1S 0.21770 92 2S 0.11683 0.16859 93 8 H 1S -0.00002 -0.00111 0.21690 94 2S -0.00126 -0.00643 0.11498 0.16176 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00016 0.21501 96 2S 0.00000 -0.00017 -0.00025 -0.00010 0.11336 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00005 98 2S 0.00000 0.00001 0.00000 -0.00012 -0.00184 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00015 0.00000 0.00001 0.00000 101 12 H 1S -0.00001 -0.00077 0.00000 0.00000 0.00000 102 2S -0.00077 -0.00436 0.00000 -0.00015 0.00000 103 13 H 1S 0.00000 0.00000 -0.00001 -0.00016 -0.00048 104 2S 0.00000 -0.00017 -0.00025 -0.00011 -0.00813 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00000 -0.00012 0.00041 96 97 98 99 100 96 2S 0.15593 97 10 H 1S -0.00184 0.21501 98 2S -0.00805 0.11335 0.15593 99 11 H 1S 0.00000 -0.00001 -0.00025 0.21690 100 2S -0.00012 -0.00016 -0.00011 0.11498 0.16176 101 12 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00126 102 2S 0.00001 0.00000 -0.00017 -0.00111 -0.00643 103 13 H 1S -0.00814 0.00000 0.00041 0.00000 0.00000 104 2S -0.02553 0.00041 0.00376 0.00000 -0.00012 105 14 H 1S 0.00041 -0.00048 -0.00813 -0.00001 -0.00016 106 2S 0.00377 -0.00814 -0.02553 -0.00025 -0.00010 101 102 103 104 105 101 12 H 1S 0.21770 102 2S 0.11683 0.16859 103 13 H 1S 0.00000 0.00000 0.21501 104 2S 0.00000 0.00001 0.11335 0.15593 105 14 H 1S 0.00000 0.00000 -0.00005 -0.00184 0.21501 106 2S 0.00000 -0.00017 -0.00184 -0.00805 0.11336 106 106 2S 0.15593 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.70808 3 2PX 0.76219 4 2PY 0.73487 5 2PZ 0.57587 6 3S 0.50150 7 3PX 0.20033 8 3PY 0.19620 9 3PZ 0.43843 10 4XX 0.01044 11 4YY 0.00237 12 4ZZ -0.02428 13 4XY 0.01244 14 4XZ 0.00333 15 4YZ 0.00527 16 2 C 1S 1.99188 17 2S 0.70784 18 2PX 0.74703 19 2PY 0.73911 20 2PZ 0.56361 21 3S 0.52741 22 3PX 0.17487 23 3PY 0.22759 24 3PZ 0.42454 25 4XX 0.00093 26 4YY 0.01433 27 4ZZ -0.02442 28 4XY 0.00942 29 4XZ 0.00710 30 4YZ 0.00148 31 3 C 1S 1.99212 32 2S 0.67981 33 2PX 0.70611 34 2PY 0.68441 35 2PZ 0.71783 36 3S 0.59444 37 3PX 0.30700 38 3PY 0.26746 39 3PZ 0.33344 40 4XX -0.00144 41 4YY -0.00185 42 4ZZ 0.00441 43 4XY 0.00823 44 4XZ 0.01058 45 4YZ 0.00688 46 4 C 1S 1.99212 47 2S 0.67981 48 2PX 0.70611 49 2PY 0.68441 50 2PZ 0.71783 51 3S 0.59444 52 3PX 0.30700 53 3PY 0.26746 54 3PZ 0.33344 55 4XX -0.00144 56 4YY -0.00185 57 4ZZ 0.00441 58 4XY 0.00823 59 4XZ 0.01058 60 4YZ 0.00688 61 5 C 1S 1.99188 62 2S 0.70784 63 2PX 0.74703 64 2PY 0.73911 65 2PZ 0.56361 66 3S 0.52741 67 3PX 0.17487 68 3PY 0.22759 69 3PZ 0.42454 70 4XX 0.00093 71 4YY 0.01433 72 4ZZ -0.02442 73 4XY 0.00942 74 4XZ 0.00710 75 4YZ 0.00148 76 6 C 1S 1.99185 77 2S 0.70808 78 2PX 0.76219 79 2PY 0.73487 80 2PZ 0.57587 81 3S 0.50150 82 3PX 0.20033 83 3PY 0.19620 84 3PZ 0.43843 85 4XX 0.01044 86 4YY 0.00237 87 4ZZ -0.02428 88 4XY 0.01244 89 4XZ 0.00333 90 4YZ 0.00527 91 7 H 1S 0.53395 92 2S 0.34555 93 8 H 1S 0.53301 94 2S 0.34461 95 9 H 1S 0.52889 96 2S 0.32200 97 10 H 1S 0.52890 98 2S 0.32201 99 11 H 1S 0.53301 100 2S 0.34461 101 12 H 1S 0.53395 102 2S 0.34555 103 13 H 1S 0.52890 104 2S 0.32202 105 14 H 1S 0.52889 106 2S 0.32200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826968 0.677132 -0.023988 -0.032058 -0.030216 0.418838 2 C 0.677132 4.899044 0.371688 -0.026124 -0.029682 -0.030216 3 C -0.023988 0.371688 5.051474 0.340491 -0.026124 -0.032058 4 C -0.032058 -0.026124 0.340491 5.051474 0.371688 -0.023988 5 C -0.030216 -0.029682 -0.026124 0.371688 4.899044 0.677132 6 C 0.418838 -0.030216 -0.032058 -0.023988 0.677132 4.826968 7 H 0.362070 -0.051083 0.006708 -0.000127 0.006266 -0.049076 8 H -0.036252 0.359981 -0.054510 0.004236 0.000067 0.005726 9 H -0.001541 -0.033740 0.366622 -0.030796 0.001556 0.001411 10 H 0.001408 0.001562 -0.030792 0.366627 -0.033724 -0.001525 11 H 0.005726 0.000067 0.004236 -0.054510 0.359981 -0.036252 12 H -0.049076 0.006266 -0.000127 0.006708 -0.051083 0.362070 13 H -0.001525 -0.033724 0.366627 -0.030792 0.001562 0.001408 14 H 0.001411 0.001556 -0.030796 0.366622 -0.033740 -0.001541 7 8 9 10 11 12 1 C 0.362070 -0.036252 -0.001541 0.001408 0.005726 -0.049076 2 C -0.051083 0.359981 -0.033740 0.001562 0.000067 0.006266 3 C 0.006708 -0.054510 0.366622 -0.030792 0.004236 -0.000127 4 C -0.000127 0.004236 -0.030796 0.366627 -0.054510 0.006708 5 C 0.006266 0.000067 0.001556 -0.033724 0.359981 -0.051083 6 C -0.049076 0.005726 0.001411 -0.001525 -0.036252 0.362070 7 H 0.619947 -0.008819 -0.000179 0.000012 -0.000156 -0.005896 8 H -0.008819 0.608617 -0.000510 -0.000126 0.000008 -0.000156 9 H -0.000179 -0.000510 0.597649 -0.011782 -0.000126 0.000012 10 H 0.000012 -0.000126 -0.011782 0.597642 -0.000521 -0.000178 11 H -0.000156 0.000008 -0.000126 -0.000521 0.608617 -0.008819 12 H -0.005896 -0.000156 0.000012 -0.000178 -0.008819 0.619947 13 H -0.000178 -0.000521 -0.042278 0.004589 -0.000126 0.000012 14 H 0.000012 -0.000126 0.004597 -0.042278 -0.000510 -0.000179 13 14 1 C -0.001525 0.001411 2 C -0.033724 0.001556 3 C 0.366627 -0.030796 4 C -0.030792 0.366622 5 C 0.001562 -0.033740 6 C 0.001408 -0.001541 7 H -0.000178 0.000012 8 H -0.000521 -0.000126 9 H -0.042278 0.004597 10 H 0.004589 -0.042278 11 H -0.000126 -0.000510 12 H 0.000012 -0.000179 13 H 0.597642 -0.011781 14 H -0.011781 0.597649 Mulliken charges: 1 1 C -0.118899 2 C -0.112728 3 C -0.309450 4 C -0.309450 5 C -0.112728 6 C -0.118899 7 H 0.120501 8 H 0.122386 9 H 0.149104 10 H 0.149086 11 H 0.122386 12 H 0.120501 13 H 0.149086 14 H 0.149104 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001602 2 C 0.009658 3 C -0.011260 4 C -0.011260 5 C 0.009658 6 C 0.001602 APT charges: 1 1 C 0.006833 2 C -0.011285 3 C 0.086319 4 C 0.086319 5 C -0.011285 6 C 0.006833 7 H -0.000126 8 H -0.010294 9 H -0.035733 10 H -0.035713 11 H -0.010294 12 H -0.000126 13 H -0.035713 14 H -0.035733 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006707 2 C -0.021580 3 C 0.014873 4 C 0.014873 5 C -0.021580 6 C 0.006707 Electronic spatial extent (au): = 519.9653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5480 Y= 0.0000 Z= 0.0000 Tot= 0.5480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1310 YY= -34.4948 ZZ= -38.5448 XY= 0.0000 XZ= 0.0000 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5925 YY= 1.2288 ZZ= -2.8213 XY= 0.0000 XZ= 0.0000 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0795 YYY= 0.0000 ZZZ= 0.0001 XYY= -0.1030 XXY= 0.0000 XXZ= -0.0001 XZZ= -3.7756 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6042 YYYY= -307.5752 ZZZZ= -53.1017 XXXY= 0.0000 XXXZ= 0.0010 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= 0.0010 ZZZY= 0.0111 XXYY= -106.5958 XXZZ= -64.2163 YYZZ= -67.0450 XXYZ= -0.0032 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 2.170782245243D+02 E-N=-9.739505410283D+02 KE= 2.310633768485D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187425 15.882116 2 O -10.187253 15.888815 3 O -10.180470 15.880239 4 O -10.180467 15.879034 5 O -10.176635 15.877954 6 O -10.176318 15.885932 7 O -0.825391 1.428377 8 O -0.736149 1.561360 9 O -0.735117 1.467534 10 O -0.616657 1.435269 11 O -0.583091 1.399943 12 O -0.497591 0.935224 13 O -0.468201 1.324060 14 O -0.449573 0.884064 15 O -0.418353 1.384676 16 O -0.407411 1.218535 17 O -0.381265 1.214132 18 O -0.362136 1.032371 19 O -0.327088 1.387514 20 O -0.316824 1.351919 21 O -0.301899 1.013800 22 O -0.201044 1.198819 23 V -0.015116 1.257393 24 V 0.091422 0.895348 25 V 0.107895 1.482296 26 V 0.127171 0.908773 27 V 0.132339 0.882096 28 V 0.146596 0.970783 29 V 0.166294 1.353850 30 V 0.169296 1.339076 31 V 0.196708 1.194805 32 V 0.230459 1.057726 33 V 0.234839 1.409214 34 V 0.251804 1.369608 35 V 0.272250 1.724107 36 V 0.344092 1.425059 37 V 0.452151 2.166092 38 V 0.487733 1.519976 39 V 0.518491 1.877957 40 V 0.535712 1.929939 41 V 0.540849 1.803324 42 V 0.584980 2.115232 43 V 0.594513 2.004260 44 V 0.614551 2.084659 45 V 0.630371 1.840959 46 V 0.636703 2.066435 47 V 0.644591 2.377475 48 V 0.666918 2.213619 49 V 0.686792 2.443374 50 V 0.709661 2.289417 51 V 0.712705 1.998792 52 V 0.768841 2.537078 53 V 0.848848 2.544414 54 V 0.850936 2.696895 55 V 0.861733 2.664451 56 V 0.877870 2.617104 57 V 0.881928 2.688734 58 V 0.911923 2.476313 59 V 0.925317 2.590046 60 V 0.934847 1.939694 61 V 0.938301 2.494142 62 V 0.951109 2.709092 63 V 0.972229 2.597747 64 V 1.070702 2.235154 65 V 1.125963 2.252138 66 V 1.183464 2.301765 67 V 1.213020 2.219602 68 V 1.273990 2.393958 69 V 1.341227 2.414651 70 V 1.468076 2.616385 71 V 1.476294 2.516302 72 V 1.508152 2.647016 73 V 1.516574 2.703438 74 V 1.690952 2.897647 75 V 1.703293 3.039733 76 V 1.820047 2.932564 77 V 1.843279 3.110749 78 V 1.877730 3.078924 79 V 1.893136 3.224100 80 V 1.906503 3.321908 81 V 2.004723 3.210398 82 V 2.006558 3.479968 83 V 2.013106 3.487303 84 V 2.117680 3.597239 85 V 2.148319 3.376500 86 V 2.203029 3.503174 87 V 2.216186 3.576843 88 V 2.231649 3.419992 89 V 2.335581 3.576143 90 V 2.351569 3.684913 91 V 2.442786 3.823131 92 V 2.491195 3.863905 93 V 2.545383 4.212149 94 V 2.592230 3.856959 95 V 2.637849 4.196152 96 V 2.663516 4.634914 97 V 2.690628 4.155817 98 V 2.720729 4.445142 99 V 2.981080 4.835524 100 V 3.220421 5.016751 101 V 4.078524 10.146364 102 V 4.162740 10.185576 103 V 4.175241 10.198835 104 V 4.346841 10.157135 105 V 4.403412 10.282269 106 V 4.667725 10.519855 Total kinetic energy from orbitals= 2.310633768485D+02 Exact polarizability: 69.977 0.000 70.222 0.000 -0.003 33.032 Approx polarizability: 105.735 0.000 105.372 0.000 -0.006 48.424 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 --- -153.9788 -9.2139 -3.6855 -0.0009 -0.0007 -0.0004 Low frequencies --- 1.9579 292.3242 479.2348 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4633249 1.0548702 3.8638012 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 -- -153.9779 292.3241 479.2348 Red. masses -- 1.6720 2.3099 2.1419 Frc consts -- 0.0234 0.1163 0.2898 IR Inten -- 0.0000 0.1091 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 -0.13 0.00 0.00 0.18 2 6 0.00 0.00 0.07 0.00 0.00 0.20 0.00 0.00 -0.14 3 6 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 -0.04 4 6 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 0.04 5 6 0.00 0.00 -0.07 0.00 0.00 0.20 0.00 0.00 0.14 6 6 0.00 0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 -0.18 7 1 0.00 0.00 0.16 0.00 0.00 -0.13 0.00 0.00 0.56 8 1 0.00 0.00 0.15 0.00 0.00 0.47 0.00 0.00 0.06 9 1 -0.24 0.15 -0.36 -0.24 0.03 -0.22 0.23 0.01 0.12 10 1 0.24 0.15 0.36 -0.24 -0.03 -0.22 -0.23 0.01 -0.12 11 1 0.00 0.00 -0.15 0.00 0.00 0.47 0.00 0.00 -0.06 12 1 0.00 0.00 -0.16 0.00 0.00 -0.13 0.00 0.00 -0.56 13 1 0.24 -0.15 -0.36 0.24 -0.03 -0.22 -0.23 -0.01 0.12 14 1 -0.24 -0.15 0.36 0.24 0.03 -0.22 0.23 -0.01 -0.12 4 5 6 A A A Frequencies -- 524.4572 584.3322 654.1279 Red. masses -- 5.6839 6.4601 1.0749 Frc consts -- 0.9211 1.2996 0.2710 IR Inten -- 2.8354 0.3285 54.7994 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.20 0.00 -0.23 0.04 0.00 0.00 0.00 0.03 2 6 0.16 0.05 0.00 0.01 0.38 0.00 0.00 0.00 0.04 3 6 0.22 -0.23 0.00 0.21 0.07 0.00 0.00 0.00 0.03 4 6 -0.22 -0.23 0.00 0.21 -0.07 0.00 0.00 0.00 0.03 5 6 -0.16 0.05 0.00 0.01 -0.38 0.00 0.00 0.00 0.04 6 6 -0.21 0.20 0.00 -0.23 -0.04 0.00 0.00 0.00 0.03 7 1 0.30 0.04 0.00 -0.07 -0.26 0.00 0.00 0.00 -0.41 8 1 -0.17 0.06 0.00 0.07 0.38 0.00 0.00 0.00 -0.46 9 1 0.24 -0.15 -0.02 0.09 -0.08 -0.01 -0.19 0.07 -0.13 10 1 -0.24 -0.15 0.02 0.09 0.08 -0.01 -0.19 -0.07 -0.13 11 1 0.17 0.06 0.00 0.07 -0.38 0.00 0.00 0.00 -0.46 12 1 -0.30 0.04 0.00 -0.07 0.26 0.00 0.00 0.00 -0.41 13 1 0.24 -0.15 0.02 0.09 -0.08 0.01 0.19 -0.07 -0.13 14 1 -0.24 -0.15 -0.02 0.09 0.08 0.01 0.19 0.07 -0.13 7 8 9 A A A Frequencies -- 785.4371 830.8492 840.8106 Red. masses -- 1.4792 4.2849 1.3530 Frc consts -- 0.5377 1.7427 0.5636 IR Inten -- 0.0000 0.8575 4.6782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.11 0.02 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.02 0.12 0.15 0.00 0.00 0.00 -0.08 3 6 0.00 0.00 0.04 -0.24 0.21 0.00 0.00 0.00 0.09 4 6 0.00 0.00 -0.04 -0.24 -0.21 0.00 0.00 0.00 0.09 5 6 0.00 0.00 -0.02 0.12 -0.15 0.00 0.00 0.00 -0.08 6 6 0.00 0.00 -0.14 0.11 -0.02 0.00 0.00 0.00 -0.01 7 1 0.00 0.00 -0.27 0.16 -0.04 0.00 0.00 0.00 0.26 8 1 0.00 0.00 -0.62 0.35 0.15 0.00 0.00 0.00 0.14 9 1 -0.11 0.00 -0.03 -0.20 0.22 0.02 -0.22 0.34 -0.19 10 1 0.11 0.00 0.03 -0.20 -0.22 0.02 -0.22 -0.34 -0.19 11 1 0.00 0.00 0.62 0.35 -0.15 0.00 0.00 0.00 0.14 12 1 0.00 0.00 0.27 0.16 0.04 0.00 0.00 0.00 0.26 13 1 0.11 0.00 -0.03 -0.20 0.22 -0.02 0.22 -0.34 -0.19 14 1 -0.11 0.00 0.03 -0.20 -0.22 -0.02 0.22 0.34 -0.19 10 11 12 A A A Frequencies -- 920.7752 964.8268 972.5544 Red. masses -- 2.2472 2.9146 6.0921 Frc consts -- 1.1226 1.5985 3.3951 IR Inten -- 10.7504 0.7044 4.4380 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 0.12 0.22 0.00 0.28 0.15 0.00 2 6 0.09 0.15 0.00 -0.05 0.11 0.00 0.02 -0.25 0.00 3 6 -0.14 -0.05 0.00 -0.03 -0.10 0.00 -0.25 0.10 0.00 4 6 0.14 -0.05 0.00 -0.03 0.10 0.00 0.25 0.10 0.00 5 6 -0.09 0.15 0.00 -0.05 -0.11 0.00 -0.02 -0.25 0.00 6 6 -0.04 -0.04 0.00 0.12 -0.22 0.00 -0.28 0.15 0.00 7 1 0.16 -0.25 0.00 0.05 0.37 0.00 0.31 0.08 0.00 8 1 0.24 0.15 0.00 -0.45 0.12 0.00 -0.09 -0.24 0.00 9 1 -0.25 -0.27 0.01 -0.07 -0.14 -0.01 -0.19 0.10 0.03 10 1 0.26 -0.27 -0.01 -0.08 0.14 -0.01 0.19 0.11 -0.03 11 1 -0.24 0.15 0.00 -0.45 -0.12 0.00 0.09 -0.24 0.00 12 1 -0.16 -0.25 0.00 0.05 -0.37 0.00 -0.31 0.08 0.00 13 1 -0.26 -0.27 -0.01 -0.08 -0.14 0.01 -0.19 0.11 -0.03 14 1 0.25 -0.27 0.01 -0.07 0.14 0.01 0.19 0.10 0.03 13 14 15 A A A Frequencies -- 982.6449 996.7769 1041.0879 Red. masses -- 1.2389 1.2148 1.9502 Frc consts -- 0.7048 0.7111 1.2454 IR Inten -- 0.3832 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 0.02 2 6 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 -0.12 3 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.17 4 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.17 5 6 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 0.12 6 6 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.02 7 1 0.00 0.00 -0.52 0.00 0.00 0.57 0.00 0.00 0.09 8 1 0.00 0.00 0.46 0.00 0.00 -0.40 0.00 0.00 0.25 9 1 0.02 0.03 -0.01 -0.07 0.00 -0.02 -0.40 0.10 -0.14 10 1 0.02 -0.03 -0.01 0.07 0.00 0.02 0.40 0.10 0.14 11 1 0.00 0.00 0.46 0.00 0.00 0.40 0.00 0.00 -0.25 12 1 0.00 0.00 -0.52 0.00 0.00 -0.57 0.00 0.00 -0.09 13 1 -0.02 -0.03 -0.01 0.07 0.00 -0.02 0.40 -0.10 -0.14 14 1 -0.02 0.03 -0.01 -0.07 0.00 0.02 -0.40 -0.10 0.14 16 17 18 A A A Frequencies -- 1096.3617 1205.5628 1221.3281 Red. masses -- 1.9662 1.0178 1.0919 Frc consts -- 1.3924 0.8715 0.9596 IR Inten -- 2.1154 0.5563 0.0523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 -0.01 0.01 0.00 0.01 -0.03 0.00 2 6 -0.06 -0.05 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 3 6 0.07 0.16 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 4 6 0.07 -0.16 0.00 0.01 0.01 0.00 0.01 0.01 0.00 5 6 -0.06 0.05 0.00 0.00 0.00 0.00 0.04 0.03 0.00 6 6 -0.01 -0.07 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.00 7 1 -0.20 0.42 0.00 -0.22 0.39 0.00 0.21 -0.38 0.00 8 1 -0.12 -0.05 0.00 0.45 -0.01 0.00 -0.54 0.05 0.00 9 1 0.16 0.29 0.01 -0.11 -0.19 0.00 0.02 0.07 0.00 10 1 0.16 -0.29 0.01 -0.11 0.19 0.00 -0.02 0.07 0.00 11 1 -0.12 0.05 0.00 0.45 0.01 0.00 0.54 0.05 0.00 12 1 -0.20 -0.42 0.00 -0.22 -0.39 0.00 -0.21 -0.38 0.00 13 1 0.16 0.29 -0.01 -0.11 -0.19 0.00 0.02 0.07 0.00 14 1 0.16 -0.29 -0.01 -0.11 0.19 0.00 -0.02 0.07 0.00 19 20 21 A A A Frequencies -- 1240.1080 1301.4894 1368.6995 Red. masses -- 1.1084 1.0806 1.6409 Frc consts -- 1.0043 1.0784 1.8112 IR Inten -- 2.3409 0.0000 0.0248 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 0.00 0.00 2 6 0.00 0.00 -0.05 0.00 0.00 0.03 -0.06 -0.04 0.00 3 6 0.00 0.00 0.04 0.00 0.00 0.05 0.06 0.13 0.00 4 6 0.00 0.00 0.04 0.00 0.00 -0.05 0.06 -0.13 0.00 5 6 0.00 0.00 -0.05 0.00 0.00 -0.03 -0.06 0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 7 1 0.00 0.00 0.07 0.00 0.00 -0.03 0.14 -0.18 0.00 8 1 0.00 0.00 0.07 0.00 0.00 -0.02 -0.15 -0.04 0.00 9 1 -0.31 -0.38 0.00 0.19 0.46 -0.02 -0.28 -0.35 -0.02 10 1 -0.31 0.38 0.00 -0.19 0.46 0.02 -0.28 0.34 -0.02 11 1 0.00 0.00 0.07 0.00 0.00 0.02 -0.15 0.04 0.00 12 1 0.00 0.00 0.07 0.00 0.00 0.03 0.14 0.18 0.00 13 1 0.31 0.38 0.00 -0.19 -0.46 -0.02 -0.28 -0.34 0.02 14 1 0.31 -0.38 0.00 0.19 -0.46 0.02 -0.28 0.35 0.02 22 23 24 A A A Frequencies -- 1377.9599 1416.8684 1462.7627 Red. masses -- 1.3116 1.5855 1.6536 Frc consts -- 1.4673 1.8754 2.0846 IR Inten -- 1.1760 0.9143 0.0380 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 -0.01 0.06 0.00 0.00 0.14 0.00 2 6 0.04 -0.01 0.00 -0.09 -0.04 0.00 -0.09 -0.04 0.00 3 6 0.06 0.08 0.00 0.10 0.05 0.00 0.01 -0.01 0.00 4 6 -0.06 0.08 0.00 -0.10 0.05 0.00 0.01 0.01 0.00 5 6 -0.04 -0.01 0.00 0.09 -0.04 0.00 -0.09 0.04 0.00 6 6 -0.03 -0.04 0.00 0.01 0.06 0.00 0.00 -0.14 0.00 7 1 -0.14 0.26 0.00 0.24 -0.41 0.00 0.27 -0.35 0.00 8 1 -0.34 -0.01 0.00 0.31 -0.05 0.00 0.50 -0.04 0.00 9 1 -0.21 -0.31 -0.01 -0.16 -0.21 -0.05 0.10 0.05 0.02 10 1 0.21 -0.31 0.01 0.16 -0.21 0.05 0.10 -0.05 0.02 11 1 0.34 -0.01 0.00 -0.31 -0.05 0.00 0.50 0.04 0.00 12 1 0.14 0.26 0.00 -0.24 -0.41 0.00 0.27 0.35 0.00 13 1 -0.21 -0.31 0.01 -0.16 -0.21 0.05 0.10 0.05 -0.02 14 1 0.21 -0.31 -0.01 0.16 -0.21 -0.05 0.10 -0.05 -0.02 25 26 27 A A A Frequencies -- 1503.6594 1526.5724 1687.7408 Red. masses -- 1.0786 1.0980 6.7148 Frc consts -- 1.4369 1.5076 11.2692 IR Inten -- 0.4699 4.2474 4.1547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.24 0.26 0.00 2 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.32 -0.16 0.00 3 6 -0.03 0.04 0.00 -0.05 0.04 0.00 -0.02 0.03 0.00 4 6 0.03 0.04 0.00 -0.05 -0.04 0.00 -0.02 -0.03 0.00 5 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.32 0.16 0.00 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 -0.24 -0.26 0.00 7 1 0.02 -0.05 0.00 -0.01 0.01 0.00 -0.06 -0.15 0.00 8 1 0.00 -0.01 0.00 -0.05 0.00 0.00 -0.24 -0.18 0.00 9 1 0.31 -0.24 0.31 0.30 -0.24 0.32 -0.22 -0.09 -0.08 10 1 -0.30 -0.24 -0.31 0.30 0.24 0.32 -0.22 0.09 -0.08 11 1 0.00 -0.01 0.00 -0.05 0.00 0.00 -0.24 0.18 0.00 12 1 -0.02 -0.05 0.00 -0.01 -0.01 0.00 -0.06 0.15 0.00 13 1 0.30 -0.24 -0.31 0.30 -0.24 -0.32 -0.22 -0.09 0.08 14 1 -0.31 -0.24 0.31 0.30 0.24 -0.32 -0.22 0.09 0.08 28 29 30 A A A Frequencies -- 1743.7271 3011.9289 3023.1896 Red. masses -- 5.4744 1.0606 1.1033 Frc consts -- 9.8071 5.6685 5.9413 IR Inten -- 1.1682 30.9184 0.0094 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 -0.29 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 -0.07 4 6 -0.04 0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 0.07 5 6 0.29 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.26 0.16 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 9 1 0.12 -0.01 0.06 -0.24 0.16 0.41 -0.26 0.17 0.40 10 1 -0.12 -0.01 -0.06 0.24 0.16 -0.41 0.26 0.16 -0.39 11 1 -0.26 0.16 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 12 1 0.00 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.12 -0.01 -0.06 -0.24 0.16 -0.41 0.26 -0.16 0.39 14 1 -0.12 -0.01 0.06 0.24 0.16 0.41 -0.26 -0.17 -0.40 31 32 33 A A A Frequencies -- 3027.7325 3049.7417 3161.2448 Red. masses -- 1.0608 1.1017 1.0838 Frc consts -- 5.7293 6.0371 6.3813 IR Inten -- 52.5996 52.9431 6.1134 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 0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 0.04 -0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 4 6 0.04 0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 -0.21 0.00 8 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.01 0.56 0.00 9 1 -0.24 0.15 0.40 0.26 -0.16 -0.39 -0.01 0.00 0.01 10 1 -0.25 -0.16 0.41 0.26 0.17 -0.39 0.01 0.00 -0.01 11 1 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.56 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.38 -0.21 0.00 13 1 -0.25 0.16 -0.41 -0.26 0.17 -0.39 -0.01 0.00 -0.01 14 1 -0.24 -0.15 -0.40 -0.26 -0.16 -0.39 0.01 0.00 0.01 34 35 36 A A A Frequencies -- 3165.5183 3183.0315 3195.6110 Red. masses -- 1.0860 1.0955 1.0977 Frc consts -- 6.4118 6.5398 6.6042 IR Inten -- 3.2745 58.7235 27.9330 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.05 -0.02 0.00 -0.05 -0.03 0.00 2 6 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.05 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 6 6 0.02 -0.01 0.00 0.05 -0.02 0.00 -0.05 0.03 0.00 7 1 -0.26 -0.14 0.00 0.49 0.26 0.00 0.56 0.31 0.00 8 1 0.01 0.64 0.00 0.01 0.43 0.00 0.00 0.29 0.00 9 1 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 10 1 -0.01 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 11 1 0.01 -0.64 0.00 -0.01 0.43 0.00 0.00 -0.29 0.00 12 1 -0.26 0.14 0.00 -0.49 0.26 0.00 0.56 -0.31 0.00 13 1 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 14 1 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 360.56562 364.18142 702.96129 X 1.00000 0.00000 0.00001 Y 0.00000 1.00000 0.00005 Z -0.00001 -0.00005 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24022 0.23783 0.12321 Rotational constants (GHZ): 5.00531 4.95561 2.56734 1 imaginary frequencies ignored. Zero-point vibrational energy 322041.2 (Joules/Mol) 76.96968 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 420.59 689.51 754.58 840.72 941.14 (Kelvin) 1130.07 1195.41 1209.74 1324.79 1388.17 1399.29 1413.81 1434.14 1497.89 1577.42 1734.53 1757.22 1784.24 1872.55 1969.25 1982.57 2038.56 2104.59 2163.43 2196.39 2428.28 2508.83 4333.49 4349.69 4356.23 4387.89 4548.32 4554.47 4579.67 4597.77 Zero-point correction= 0.122659 (Hartree/Particle) Thermal correction to Energy= 0.127255 Thermal correction to Enthalpy= 0.128200 Thermal correction to Gibbs Free Energy= 0.094847 Sum of electronic and zero-point Energies= -233.293220 Sum of electronic and thermal Energies= -233.288624 Sum of electronic and thermal Enthalpies= -233.287680 Sum of electronic and thermal Free Energies= -233.321033 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.854 18.031 70.197 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 26.026 Vibrational 78.077 12.069 5.116 Vibration 1 0.688 1.688 1.460 Vibration 2 0.836 1.296 0.712 Vibration 3 0.879 1.196 0.600 Vibration 4 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.236404D-43 -43.626346 -100.453374 Total V=0 0.620522D+13 12.792757 29.456412 Vib (Bot) 0.771954D-56 -56.112409 -129.203596 Vib (Bot) 1 0.653351D+00 -0.184853 -0.425641 Vib (Bot) 2 0.349216D+00 -0.456906 -1.052066 Vib (Bot) 3 0.306513D+00 -0.513550 -1.182494 Vib (Bot) 4 0.259648D+00 -0.585616 -1.348430 Vib (V=0) 0.202626D+01 0.306694 0.706190 Vib (V=0) 1 0.132272D+01 0.121468 0.279690 Vib (V=0) 2 0.110988D+01 0.045275 0.104250 Vib (V=0) 3 0.108647D+01 0.036019 0.082937 Vib (V=0) 4 0.106340D+01 0.026696 0.061469 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.108758D+06 5.036463 11.596885 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093801 -0.000171065 0.000002073 2 6 -0.000134043 -0.000005196 -0.000001908 3 6 0.000109557 0.000138705 0.000000697 4 6 0.000109566 -0.000138712 -0.000000524 5 6 -0.000134064 0.000005197 0.000001884 6 6 0.000093807 0.000171069 -0.000002192 7 1 -0.000021361 0.000033585 -0.000000618 8 1 0.000001651 0.000012215 -0.000001523 9 1 -0.000023075 0.000010151 0.000005883 10 1 -0.000026574 -0.000010365 0.000001216 11 1 0.000001655 -0.000012215 0.000001697 12 1 -0.000021362 -0.000033584 0.000000591 13 1 -0.000026528 0.000010295 -0.000001305 14 1 -0.000023031 -0.000010080 -0.000005973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171069 RMS 0.000065659 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115721 RMS 0.000028471 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 --- -0.00144 0.00705 0.01137 0.01738 0.01761 Eigenvalues --- 0.02549 0.02568 0.03734 0.04164 0.04389 Eigenvalues --- 0.04827 0.08264 0.08491 0.10460 0.11168 Eigenvalues --- 0.11297 0.11333 0.12589 0.12593 0.17645 Eigenvalues --- 0.17840 0.20989 0.25843 0.26938 0.29183 Eigenvalues --- 0.31796 0.32277 0.33142 0.33494 0.33786 Eigenvalues --- 0.35578 0.35579 0.35899 0.35902 0.58134 Eigenvalues --- 0.58807 Eigenvalue 1 is -1.44D-03 should be greater than 0.000000 Eigenvector: D20 D23 D19 D22 D17 1 0.26686 0.26684 0.26684 0.26682 0.26419 D18 D21 D16 D15 D24 1 0.26419 0.26417 0.26417 0.26152 -0.18979 Angle between quadratic step and forces= 72.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048029 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53140 0.00009 0.00000 0.00020 0.00020 2.53161 R2 2.77268 -0.00009 0.00000 -0.00036 -0.00036 2.77232 R3 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05517 R4 2.85532 -0.00007 0.00000 -0.00035 -0.00035 2.85497 R5 2.05732 0.00001 0.00000 0.00004 0.00004 2.05736 R6 2.94890 0.00012 0.00000 0.00053 0.00053 2.94943 R7 2.07754 0.00002 0.00000 0.00008 0.00008 2.07762 R8 2.07753 0.00002 0.00000 0.00005 0.00005 2.07758 R9 2.85532 -0.00007 0.00000 -0.00035 -0.00035 2.85497 R10 2.07753 0.00002 0.00000 0.00005 0.00005 2.07758 R11 2.07754 0.00002 0.00000 0.00008 0.00008 2.07762 R12 2.53140 0.00009 0.00000 0.00020 0.00020 2.53161 R13 2.05732 0.00001 0.00000 0.00004 0.00004 2.05736 R14 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05517 A1 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A2 2.10050 -0.00004 0.00000 -0.00041 -0.00041 2.10009 A3 2.06491 0.00004 0.00000 0.00042 0.00042 2.06533 A4 2.14984 0.00001 0.00000 0.00010 0.00010 2.14994 A5 2.10016 -0.00001 0.00000 -0.00014 -0.00014 2.10002 A6 2.03318 -0.00001 0.00000 0.00005 0.00005 2.03323 A7 2.01557 -0.00001 0.00000 -0.00008 -0.00008 2.01548 A8 1.89015 0.00001 0.00000 0.00018 0.00018 1.89033 A9 1.89020 0.00001 0.00000 0.00021 0.00021 1.89042 A10 1.91627 0.00000 0.00000 -0.00002 -0.00002 1.91624 A11 1.91623 0.00000 0.00000 -0.00009 -0.00009 1.91614 A12 1.82562 -0.00001 0.00000 -0.00021 -0.00021 1.82541 A13 2.01557 -0.00001 0.00000 -0.00008 -0.00008 2.01548 A14 1.91623 0.00000 0.00000 -0.00008 -0.00008 1.91614 A15 1.91627 0.00000 0.00000 -0.00003 -0.00003 1.91624 A16 1.89020 0.00001 0.00000 0.00022 0.00022 1.89042 A17 1.89015 0.00001 0.00000 0.00018 0.00018 1.89033 A18 1.82562 -0.00001 0.00000 -0.00021 -0.00021 1.82541 A19 2.14984 0.00001 0.00000 0.00010 0.00010 2.14994 A20 2.03318 -0.00001 0.00000 0.00005 0.00005 2.03323 A21 2.10016 -0.00001 0.00000 -0.00014 -0.00014 2.10002 A22 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A23 2.06491 0.00004 0.00000 0.00042 0.00042 2.06533 A24 2.10050 -0.00004 0.00000 -0.00041 -0.00041 2.10009 D1 0.00007 0.00000 0.00000 0.00006 0.00006 0.00013 D2 3.14150 0.00000 0.00000 -0.00008 -0.00008 3.14141 D3 -3.14147 0.00000 0.00000 0.00010 0.00010 -3.14137 D4 -0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00008 D5 0.00032 0.00000 0.00000 0.00032 0.00032 0.00064 D6 -3.14134 0.00000 0.00000 0.00029 0.00029 -3.14105 D7 -3.14133 0.00000 0.00000 0.00028 0.00028 -3.14105 D8 0.00020 0.00000 0.00000 0.00025 0.00025 0.00045 D9 -0.00075 0.00000 0.00000 -0.00075 -0.00075 -0.00150 D10 2.15567 0.00000 0.00000 -0.00070 -0.00070 2.15497 D11 -2.15716 0.00000 0.00000 -0.00075 -0.00075 -2.15791 D12 3.14100 0.00000 0.00000 -0.00061 -0.00061 3.14039 D13 -0.98576 0.00000 0.00000 -0.00056 -0.00056 -0.98632 D14 0.98459 0.00000 0.00000 -0.00061 -0.00061 0.98398 D15 0.00103 0.00000 0.00000 0.00104 0.00104 0.00207 D16 2.14369 0.00001 0.00000 0.00120 0.00120 2.14488 D17 -2.14160 0.00000 0.00000 0.00089 0.00089 -2.14071 D18 -2.14159 0.00000 0.00000 0.00089 0.00089 -2.14071 D19 0.00107 0.00000 0.00000 0.00104 0.00104 0.00211 D20 1.99897 -0.00001 0.00000 0.00074 0.00074 1.99970 D21 2.14369 0.00001 0.00000 0.00120 0.00120 2.14488 D22 -1.99684 0.00001 0.00000 0.00135 0.00135 -1.99548 D23 0.00107 0.00000 0.00000 0.00104 0.00104 0.00211 D24 -0.00074 0.00000 0.00000 -0.00076 -0.00076 -0.00150 D25 3.14101 0.00000 0.00000 -0.00062 -0.00062 3.14039 D26 -2.15715 0.00000 0.00000 -0.00076 -0.00076 -2.15791 D27 0.98460 0.00000 0.00000 -0.00062 -0.00062 0.98398 D28 2.15568 0.00000 0.00000 -0.00071 -0.00071 2.15497 D29 -0.98575 0.00000 0.00000 -0.00058 -0.00058 -0.98632 D30 0.00006 0.00000 0.00000 0.00007 0.00007 0.00013 D31 -3.14147 0.00000 0.00000 0.00011 0.00011 -3.14137 D32 3.14149 0.00000 0.00000 -0.00007 -0.00007 3.14141 D33 -0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00008 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001367 0.001800 YES RMS Displacement 0.000480 0.001200 YES Predicted change in Energy=-1.748508D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4672 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0887 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5605 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.0994 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0994 -DE/DX = 0.0 ! ! R9 R(4,5) 1.511 -DE/DX = -0.0001 ! ! R10 R(4,10) 1.0994 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0994 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3396 -DE/DX = 0.0001 ! ! R13 R(5,11) 1.0887 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.3397 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.3496 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.3107 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.1769 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3305 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.4926 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.4834 -DE/DX = 0.0 ! ! A8 A(2,3,9) 108.2976 -DE/DX = 0.0 ! ! A9 A(2,3,13) 108.3008 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.794 -DE/DX = 0.0 ! ! A11 A(4,3,13) 109.7918 -DE/DX = 0.0 ! ! A12 A(9,3,13) 104.6003 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.4834 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.7917 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.7941 -DE/DX = 0.0 ! ! A16 A(5,4,10) 108.3007 -DE/DX = 0.0 ! ! A17 A(5,4,14) 108.2977 -DE/DX = 0.0 ! ! A18 A(10,4,14) 104.6003 -DE/DX = 0.0 ! ! A19 A(4,5,6) 123.1769 -DE/DX = 0.0 ! ! A20 A(4,5,11) 116.4926 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.3305 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.3397 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.3107 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.3496 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0041 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9946 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9928 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0024 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0181 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9853 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9849 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0117 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.043 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 123.5108 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) -123.5964 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 179.9662 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -56.4799 -DE/DX = 0.0 ! ! D14 D(8,2,3,13) 56.4128 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0588 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 122.8241 -DE/DX = 0.0 ! ! D17 D(2,3,4,14) -122.7045 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -122.7043 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) 0.061 -DE/DX = 0.0 ! ! D20 D(9,3,4,14) 114.5324 -DE/DX = 0.0 ! ! D21 D(13,3,4,5) 122.8243 -DE/DX = 0.0 ! ! D22 D(13,3,4,10) -114.4104 -DE/DX = 0.0 ! ! D23 D(13,3,4,14) 0.061 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -0.0425 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 179.9667 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -123.5957 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 56.4135 -DE/DX = 0.0 ! ! D28 D(14,4,5,6) 123.5116 -DE/DX = 0.0 ! ! D29 D(14,4,5,11) -56.4792 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 0.0036 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -179.993 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 179.994 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.0025 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RB3LYP|6-31G(d)|C6H8|ZZY15|22-Feb- 2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||Title Card Required||0,1|C,1.2797595934,0.7336256001,-0.000192 8092|C,0.1356394904,1.4303411966,-0.0001825838|C,-1.2283242439,0.78024 07211,0.0002941584|C,-1.228317045,-0.7802518665,-0.0002731421|C,0.1356 527094,-1.4303397779,0.0001780653|C,1.2797663748,-0.7336136267,0.00017 70532|H,2.2372295372,1.249405733,-0.0004282319|H,0.1548090604,2.518859 2104,-0.0003708748|H,-1.7876714354,1.1522185652,0.8705914879|H,-1.7885 909475,-1.1528229254,0.8691629984|H,0.1548322745,-2.5188576165,0.00035 76986|H,2.2372410867,-1.2493849186,0.0003972419|H,-1.7886206199,1.1528 085414,-0.8691287756|H,-1.7876798352,-1.1522368364,-0.8705572864||Vers 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4340,-0.01401267,-0.00818867,-0.02524444,-0.00062601,0.00036688,0.0003 1822,0.00002109,-0.00007137,-0.00027942,0.00061247,0.00024376,0.002532 73,0.11142554,0.07049709,0.22591296||-0.00009380,0.00017107,-0.0000020 7,0.00013404,0.00000520,0.00000191,-0.00010956,-0.00013871,-0.00000070 ,-0.00010957,0.00013871,0.00000052,0.00013406,-0.00000520,-0.00000188, -0.00009381,-0.00017107,0.00000219,0.00002136,-0.00003358,0.00000062,- 0.00000165,-0.00001221,0.00000152,0.00002308,-0.00001015,-0.00000588,0 .00002657,0.00001036,-0.00000122,-0.00000166,0.00001221,-0.00000170,0. 00002136,0.00003358,-0.00000059,0.00002653,-0.00001030,0.00000131,0.00 002303,0.00001008,0.00000597|||@ I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 0 hours 2 minutes 6.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 15:05:37 2018.