Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5332. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 01-Mar-2018 ****************************************** %chk=H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Reagents\Cyclohexadien e(2).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.28346 0.73083 0.00002 C 1.28349 -0.73078 0.00004 C 0.13361 -1.42108 -0.00004 C 0.13356 1.42108 -0.00005 H 2.25333 1.2236 0.00001 H 2.25337 -1.22352 0.00006 H 0.11686 -2.50972 -0.00012 H 0.11677 2.50973 -0.00017 C -1.21774 0.77149 0.00004 H -1.78299 1.13558 0.88426 H -1.7832 1.13566 -0.88401 C -1.21771 -0.77153 -0.00001 H -1.78308 -1.13567 -0.88413 H -1.78302 -1.13569 0.88414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4616 estimate D2E/DX2 ! ! R2 R(1,4) 1.3412 estimate D2E/DX2 ! ! R3 R(1,5) 1.0879 estimate D2E/DX2 ! ! R4 R(2,3) 1.3412 estimate D2E/DX2 ! ! R5 R(2,6) 1.0879 estimate D2E/DX2 ! ! R6 R(3,7) 1.0888 estimate D2E/DX2 ! ! R7 R(3,12) 1.4993 estimate D2E/DX2 ! ! R8 R(4,8) 1.0888 estimate D2E/DX2 ! ! R9 R(4,9) 1.4993 estimate D2E/DX2 ! ! R10 R(9,10) 1.1108 estimate D2E/DX2 ! ! R11 R(9,11) 1.1108 estimate D2E/DX2 ! ! R12 R(9,12) 1.543 estimate D2E/DX2 ! ! R13 R(12,13) 1.1108 estimate D2E/DX2 ! ! R14 R(12,14) 1.1108 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.9762 estimate D2E/DX2 ! ! A2 A(2,1,5) 116.9333 estimate D2E/DX2 ! ! A3 A(4,1,5) 122.0905 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.9763 estimate D2E/DX2 ! ! A5 A(1,2,6) 116.9333 estimate D2E/DX2 ! ! A6 A(3,2,6) 122.0904 estimate D2E/DX2 ! ! A7 A(2,3,7) 121.8586 estimate D2E/DX2 ! ! A8 A(2,3,12) 123.3502 estimate D2E/DX2 ! ! A9 A(7,3,12) 114.7912 estimate D2E/DX2 ! ! A10 A(1,4,8) 121.8585 estimate D2E/DX2 ! ! A11 A(1,4,9) 123.3502 estimate D2E/DX2 ! ! A12 A(8,4,9) 114.7913 estimate D2E/DX2 ! ! A13 A(4,9,10) 108.4609 estimate D2E/DX2 ! ! A14 A(4,9,11) 108.4635 estimate D2E/DX2 ! ! A15 A(4,9,12) 115.6736 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.4866 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.1354 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.1372 estimate D2E/DX2 ! ! A19 A(3,12,9) 115.6736 estimate D2E/DX2 ! ! A20 A(3,12,13) 108.463 estimate D2E/DX2 ! ! A21 A(3,12,14) 108.4612 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.1371 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.1353 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.4872 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0012 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 179.998 estimate D2E/DX2 ! ! D3 D(5,1,2,3) -179.9963 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.0005 estimate D2E/DX2 ! ! D5 D(2,1,4,8) -179.994 estimate D2E/DX2 ! ! D6 D(2,1,4,9) 0.0068 estimate D2E/DX2 ! ! D7 D(5,1,4,8) 0.0033 estimate D2E/DX2 ! ! D8 D(5,1,4,9) -179.9959 estimate D2E/DX2 ! ! D9 D(1,2,3,7) 179.9939 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -0.0059 estimate D2E/DX2 ! ! D11 D(6,2,3,7) -0.0027 estimate D2E/DX2 ! ! D12 D(6,2,3,12) 179.9975 estimate D2E/DX2 ! ! D13 D(2,3,12,9) 0.0027 estimate D2E/DX2 ! ! D14 D(2,3,12,13) 122.9572 estimate D2E/DX2 ! ! D15 D(2,3,12,14) -122.9479 estimate D2E/DX2 ! ! D16 D(7,3,12,9) -179.9971 estimate D2E/DX2 ! ! D17 D(7,3,12,13) -57.0426 estimate D2E/DX2 ! ! D18 D(7,3,12,14) 57.0523 estimate D2E/DX2 ! ! D19 D(1,4,9,10) 122.9413 estimate D2E/DX2 ! ! D20 D(1,4,9,11) -122.9644 estimate D2E/DX2 ! ! D21 D(1,4,9,12) -0.0094 estimate D2E/DX2 ! ! D22 D(8,4,9,10) -57.058 estimate D2E/DX2 ! ! D23 D(8,4,9,11) 57.0364 estimate D2E/DX2 ! ! D24 D(8,4,9,12) 179.9914 estimate D2E/DX2 ! ! D25 D(4,9,12,3) 0.0045 estimate D2E/DX2 ! ! D26 D(4,9,12,13) -122.5935 estimate D2E/DX2 ! ! D27 D(4,9,12,14) 122.5987 estimate D2E/DX2 ! ! D28 D(10,9,12,3) -122.5895 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 114.8125 estimate D2E/DX2 ! ! D30 D(10,9,12,14) 0.0047 estimate D2E/DX2 ! ! D31 D(11,9,12,3) 122.6034 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 0.0053 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -114.8025 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 1.283460 0.730827 0.000015 2 6 0 1.283486 -0.730781 0.000036 3 6 0 0.133608 -1.421078 -0.000035 4 6 0 0.133555 1.421083 -0.000052 5 1 0 2.253328 1.223599 0.000013 6 1 0 2.253371 -1.223520 0.000057 7 1 0 0.116861 -2.509724 -0.000119 8 1 0 0.116771 2.509729 -0.000165 9 6 0 -1.217739 0.771486 0.000038 10 1 0 -1.782990 1.135577 0.884261 11 1 0 -1.783199 1.135663 -0.884006 12 6 0 -1.217711 -0.771530 -0.000011 13 1 0 -1.783076 -1.135670 -0.884130 14 1 0 -1.783021 -1.135694 0.884142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461608 0.000000 3 C 2.439847 1.341167 0.000000 4 C 1.341169 2.439848 2.842161 0.000000 5 H 1.087873 2.181787 3.389326 2.128952 0.000000 6 H 2.181788 1.087873 2.128949 3.389328 2.447119 7 H 3.444143 2.127358 1.088775 3.930842 4.301417 8 H 2.127359 3.444144 3.930843 1.088775 2.493794 9 C 2.501529 2.917693 2.575553 1.499324 3.500387 10 H 3.216960 3.697083 3.315390 2.129946 4.132978 11 H 3.217108 3.697256 3.315491 2.129973 4.133131 12 C 2.917693 2.501529 1.499325 2.575553 4.003580 13 H 3.697184 3.217062 2.129967 3.315427 4.758195 14 H 3.697146 3.216996 2.129948 3.315444 4.758157 6 7 8 9 10 6 H 0.000000 7 H 2.493791 0.000000 8 H 4.301419 5.019453 0.000000 9 C 4.003580 3.542245 2.191439 0.000000 10 H 4.758084 4.204733 2.505912 1.110820 0.000000 11 H 4.758278 4.204799 2.505817 1.110812 1.768267 12 C 3.500386 2.191438 3.542245 1.543016 2.176817 13 H 4.133087 2.505845 4.204729 2.176833 2.878501 14 H 4.133011 2.505879 4.204797 2.176814 2.271271 11 12 13 14 11 H 0.000000 12 C 2.176835 0.000000 13 H 2.271333 1.110811 0.000000 14 H 2.878439 1.110818 1.768272 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 1.283460 0.730826 0.000015 2 6 0 1.283486 -0.730782 0.000036 3 6 0 0.133607 -1.421078 -0.000035 4 6 0 0.133556 1.421083 -0.000052 5 1 0 2.253329 1.223598 0.000013 6 1 0 2.253370 -1.223521 0.000057 7 1 0 0.116860 -2.509724 -0.000119 8 1 0 0.116772 2.509729 -0.000165 9 6 0 -1.217739 0.771486 0.000038 10 1 0 -1.782989 1.135578 0.884261 11 1 0 -1.783198 1.135664 -0.884006 12 6 0 -1.217711 -0.771530 -0.000011 13 1 0 -1.783076 -1.135669 -0.884130 14 1 0 -1.783021 -1.135693 0.884142 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0723277 4.9687278 2.5911026 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.425388542113 1.381061746797 0.000028388840 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 2.425388542113 1.381061746797 0.000028388840 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 2.425388542113 1.381061746797 0.000028388840 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.425388542113 1.381061746797 0.000028388840 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.425436481727 -1.380977086859 0.000068073089 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.425436481727 -1.380977086859 0.000068073089 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.425436481727 -1.380977086859 0.000068073089 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.425436481727 -1.380977086859 0.000068073089 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.252481411934 -2.685448428444 -0.000066097466 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.252481411934 -2.685448428444 -0.000066097466 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.252481411934 -2.685448428444 -0.000066097466 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.252481411934 -2.685448428444 -0.000066097466 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.252383576807 2.685457487167 -0.000098222811 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 0.252383576807 2.685457487167 -0.000098222811 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 0.252383576807 2.685457487167 -0.000098222811 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.252383576807 2.685457487167 -0.000098222811 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 4.258173849465 2.312265080944 0.000024609388 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 4.258173849465 2.312265080944 0.000024609388 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 4.258253109845 -2.312119643671 0.000107757338 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 4.258253109845 -2.312119643671 0.000107757338 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 0.220833279609 -4.742691210433 -0.000224834461 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 0.220833279609 -4.742691210433 -0.000224834461 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 0.220667302170 4.742700296531 -0.000311761864 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 0.220667302170 4.742700296531 -0.000311761864 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -2.301192538539 1.457898163629 0.000071852541 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -2.301192538539 1.457898163629 0.000071852541 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -2.301192538539 1.457898163629 0.000071852541 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -2.301192538539 1.457898163629 0.000071852541 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -3.369361827633 2.145930902552 1.671011162940 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -3.369361827633 2.145930902552 1.671011162940 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -3.369756780324 2.146093419170 -1.670529196879 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -3.369756780324 2.146093419170 -1.670529196879 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -2.301140885936 -1.457979495055 -0.000020744039 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 C12 Shell 34 SP 3 bf 89 - 92 -2.301140885936 -1.457979495055 -0.000020744039 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 C12 Shell 35 SP 1 bf 93 - 96 -2.301140885936 -1.457979495055 -0.000020744039 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -2.301140885936 -1.457979495055 -0.000020744039 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.369526198341 -2.146103907516 -1.670763522920 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 -3.369526198341 -2.146103907516 -1.670763522920 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.369422263423 -2.146149260988 1.670786285530 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 -3.369422263423 -2.146149260988 1.670786285530 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 217.7466162487 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= 9.72D-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=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.414661540 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 -10.18708 -10.18022 -10.18022 -10.17671 Alpha occ. eigenvalues -- -10.17638 -0.82842 -0.73703 -0.73612 -0.61346 Alpha occ. eigenvalues -- -0.58557 -0.49859 -0.46648 -0.45177 -0.42140 Alpha occ. eigenvalues -- -0.40734 -0.38157 -0.36047 -0.32740 -0.31553 Alpha occ. eigenvalues -- -0.30258 -0.19966 Alpha virt. eigenvalues -- -0.01669 0.08819 0.10742 0.12553 0.12816 Alpha virt. eigenvalues -- 0.14601 0.16955 0.17167 0.19619 0.22988 Alpha virt. eigenvalues -- 0.23841 0.25387 0.27469 0.34750 0.45793 Alpha virt. eigenvalues -- 0.48645 0.52137 0.54065 0.54143 0.58380 Alpha virt. eigenvalues -- 0.59354 0.61488 0.63669 0.63740 0.64440 Alpha virt. eigenvalues -- 0.66771 0.68817 0.70429 0.70968 0.77006 Alpha virt. eigenvalues -- 0.83919 0.85188 0.85845 0.87685 0.87865 Alpha virt. eigenvalues -- 0.91419 0.91924 0.93717 0.93952 0.94539 Alpha virt. eigenvalues -- 0.97267 1.06365 1.12698 1.18845 1.20889 Alpha virt. eigenvalues -- 1.27108 1.33532 1.46673 1.48196 1.50693 Alpha virt. eigenvalues -- 1.51577 1.69781 1.71487 1.83428 1.84277 Alpha virt. eigenvalues -- 1.89268 1.89697 1.90808 1.99841 2.01008 Alpha virt. eigenvalues -- 2.02179 2.12404 2.16218 2.19622 2.21941 Alpha virt. eigenvalues -- 2.23210 2.33590 2.35584 2.43097 2.49061 Alpha virt. eigenvalues -- 2.55448 2.59687 2.64351 2.66744 2.69597 Alpha virt. eigenvalues -- 2.73212 2.98697 3.23299 4.08400 4.16657 Alpha virt. eigenvalues -- 4.17499 4.34742 4.40408 4.67654 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18727 -10.18708 -10.18022 -10.18022 -10.17671 1 1 C 1S 0.00026 -0.00067 0.07983 0.07908 0.69724 2 2S -0.00011 -0.00026 0.00342 0.00347 0.03463 3 2PX 0.00011 -0.00002 0.00025 0.00026 -0.00008 4 2PY 0.00001 0.00004 -0.00018 -0.00005 0.00007 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00031 0.00456 0.00621 0.00207 -0.00807 7 3PX -0.00007 -0.00233 -0.00371 -0.00131 0.00120 8 3PY 0.00035 -0.00198 -0.00045 0.00028 -0.00068 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00001 -0.00004 -0.00094 -0.00091 -0.00657 11 4YY 0.00002 -0.00002 -0.00097 -0.00093 -0.00686 12 4ZZ -0.00009 -0.00007 -0.00093 -0.00090 -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 0.00026 0.00067 -0.07164 0.08658 0.69670 17 2S -0.00011 0.00026 -0.00306 0.00379 0.03460 18 2PX 0.00011 0.00002 -0.00023 0.00028 -0.00008 19 2PY -0.00001 0.00004 -0.00017 0.00006 -0.00008 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00031 -0.00456 -0.00598 0.00267 -0.00806 22 3PX -0.00007 0.00233 0.00356 -0.00167 0.00120 23 3PY -0.00035 -0.00198 -0.00047 -0.00023 0.00068 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00001 0.00004 0.00085 -0.00100 -0.00656 26 4YY 0.00002 0.00002 0.00087 -0.00103 -0.00686 27 4ZZ -0.00009 0.00007 0.00083 -0.00098 -0.00683 28 4XY 0.00004 0.00001 0.00001 -0.00006 0.00006 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 0.01280 0.01320 -0.66248 0.73056 -0.08327 32 2S 0.00040 0.00026 -0.03322 0.03630 -0.00462 33 2PX 0.00016 0.00008 0.00015 -0.00011 -0.00021 34 2PY -0.00016 -0.00005 -0.00015 0.00007 -0.00021 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00293 0.00726 0.01317 -0.01068 0.00471 37 3PX -0.00181 -0.00178 -0.00002 0.00016 0.00117 38 3PY 0.00123 0.00353 0.00340 -0.00138 0.00150 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00041 -0.00041 0.00611 -0.00674 0.00058 41 4YY -0.00021 -0.00026 0.00618 -0.00686 0.00066 42 4ZZ -0.00029 -0.00030 0.00628 -0.00708 0.00067 43 4XY 0.00010 0.00009 -0.00010 0.00012 -0.00001 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 0.01282 -0.01318 0.73138 0.66157 -0.08333 47 2S 0.00040 -0.00026 0.03664 0.03285 -0.00462 48 2PX 0.00016 -0.00008 -0.00016 -0.00009 -0.00021 49 2PY 0.00016 -0.00005 -0.00015 -0.00005 0.00021 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00293 -0.00725 -0.01416 -0.00933 0.00472 52 3PX -0.00181 0.00178 0.00003 0.00016 0.00117 53 3PY -0.00124 0.00353 0.00352 0.00104 -0.00150 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00041 0.00041 -0.00675 -0.00610 0.00058 56 4YY -0.00021 0.00026 -0.00682 -0.00622 0.00066 57 4ZZ -0.00029 0.00030 -0.00694 -0.00642 0.00067 58 4XY -0.00010 0.00009 -0.00011 -0.00011 0.00001 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 H 1S -0.00003 0.00010 0.00003 -0.00005 -0.00031 62 2S 0.00007 0.00069 0.00082 0.00040 0.00117 63 6 H 1S -0.00003 -0.00010 -0.00004 -0.00004 -0.00031 64 2S 0.00007 -0.00069 -0.00078 0.00048 0.00117 65 7 H 1S -0.00006 0.00002 0.00031 -0.00028 0.00002 66 2S 0.00041 0.00063 -0.00057 0.00125 0.00016 67 8 H 1S -0.00006 -0.00002 -0.00034 -0.00025 0.00002 68 2S 0.00041 -0.00063 0.00069 0.00119 0.00016 69 9 C 1S 0.70231 -0.70188 -0.01406 -0.01226 0.00125 70 2S 0.03521 -0.03603 -0.00107 -0.00077 0.00001 71 2PX 0.00003 -0.00001 -0.00016 -0.00020 -0.00004 72 2PY 0.00006 0.00006 -0.00007 0.00000 -0.00001 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S -0.01051 0.02133 0.00593 0.00218 -0.00043 75 3PX -0.00073 0.00225 0.00271 0.00120 -0.00027 76 3PY -0.00121 -0.00284 -0.00086 0.00025 0.00008 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XX -0.00645 0.00621 -0.00015 -0.00012 0.00003 79 4YY -0.00668 0.00598 -0.00007 -0.00004 0.00001 80 4ZZ -0.00635 0.00604 0.00003 0.00002 -0.00005 81 4XY -0.00001 -0.00005 -0.00018 -0.00014 0.00003 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S -0.00007 -0.00029 -0.00019 -0.00007 0.00002 85 2S 0.00190 -0.00200 0.00044 0.00021 -0.00003 86 11 H 1S -0.00007 -0.00029 -0.00019 -0.00007 0.00002 87 2S 0.00190 -0.00200 0.00044 0.00021 -0.00003 88 12 C 1S 0.70162 0.70257 0.01278 -0.01359 0.00125 89 2S 0.03518 0.03606 0.00098 -0.00087 0.00001 90 2PX 0.00003 0.00001 0.00014 -0.00021 -0.00004 91 2PY -0.00006 0.00006 -0.00007 0.00000 0.00001 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.01049 -0.02134 -0.00569 0.00275 -0.00043 94 3PX -0.00073 -0.00225 -0.00258 0.00146 -0.00026 95 3PY 0.00121 -0.00284 -0.00088 -0.00017 -0.00008 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XX -0.00645 -0.00621 0.00013 -0.00013 0.00003 98 4YY -0.00668 -0.00599 0.00006 -0.00004 0.00001 99 4ZZ -0.00635 -0.00605 -0.00003 0.00003 -0.00005 100 4XY 0.00001 -0.00005 -0.00017 0.00016 -0.00003 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00007 0.00029 0.00019 -0.00009 0.00002 104 2S 0.00189 0.00200 -0.00041 0.00026 -0.00003 105 14 H 1S -0.00007 0.00029 0.00019 -0.00009 0.00002 106 2S 0.00189 0.00200 -0.00041 0.00026 -0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -10.17638 -0.82842 -0.73703 -0.73612 -0.61346 1 1 C 1S -0.69778 -0.09454 0.10648 -0.06990 0.08317 2 2S -0.03532 0.18036 -0.20796 0.13872 -0.16897 3 2PX 0.00018 -0.05264 -0.00008 -0.06243 0.01483 4 2PY 0.00031 -0.02135 0.04085 0.08124 -0.10297 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 6 3S 0.01873 0.11823 -0.14836 0.09136 -0.12617 7 3PX -0.00467 -0.00433 -0.01083 0.00985 -0.02776 8 3PY -0.00336 -0.00394 0.00760 0.01902 -0.03012 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00627 0.00286 0.00102 0.00650 -0.00397 11 4YY 0.00609 0.00303 -0.00539 -0.00700 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 0.69832 -0.09454 0.10650 0.06987 -0.08317 17 2S 0.03534 0.18036 -0.20799 -0.13866 0.16897 18 2PX -0.00018 -0.05264 -0.00007 0.06243 -0.01483 19 2PY 0.00031 0.02135 -0.04082 0.08125 -0.10297 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01873 0.11823 -0.14838 -0.09132 0.12616 22 3PX 0.00467 -0.00433 -0.01083 -0.00985 0.02776 23 3PY -0.00336 0.00394 -0.00760 0.01902 -0.03012 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00627 0.00286 0.00102 -0.00650 0.00397 26 4YY -0.00610 0.00303 -0.00539 0.00701 -0.00781 27 4ZZ -0.00653 -0.01049 0.01085 0.00636 -0.00686 28 4XY 0.00017 0.00051 0.00098 -0.00499 -0.00005 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 -0.07628 -0.09374 0.01440 0.12670 -0.01782 32 2S -0.00436 0.17850 -0.02773 -0.24691 0.03545 33 2PX -0.00013 0.00794 -0.11168 -0.01215 0.18188 34 2PY -0.00017 0.05252 -0.01369 -0.01814 0.01182 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00916 0.11576 -0.02571 -0.19463 0.04440 37 3PX 0.00117 -0.00279 -0.02065 0.00244 0.04451 38 3PY 0.00388 0.00324 -0.00695 0.00357 0.00565 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00039 0.00356 0.00258 -0.00321 -0.00271 41 4YY 0.00050 0.00196 -0.00028 -0.00069 0.00020 42 4ZZ 0.00058 -0.01025 0.00159 0.01243 -0.00150 43 4XY -0.00004 0.00083 -0.00951 -0.00127 0.00824 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 0.07621 -0.09373 0.01437 -0.12670 0.01782 47 2S 0.00436 0.17850 -0.02767 0.24691 -0.03545 48 2PX 0.00013 0.00794 -0.11168 0.01218 -0.18188 49 2PY -0.00017 -0.05252 0.01368 -0.01814 0.01182 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00916 0.11576 -0.02566 0.19463 -0.04439 52 3PX -0.00117 -0.00279 -0.02065 -0.00244 -0.04451 53 3PY 0.00388 -0.00324 0.00695 0.00357 0.00565 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00039 0.00356 0.00258 0.00321 0.00271 56 4YY -0.00050 0.00196 -0.00028 0.00069 -0.00020 57 4ZZ -0.00058 -0.01025 0.00159 -0.01243 0.00150 58 4XY -0.00004 -0.00083 0.00951 -0.00127 0.00824 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 H 1S 0.00033 0.03735 -0.06292 0.03859 -0.07832 62 2S -0.00022 0.00412 -0.01323 0.00162 -0.02248 63 6 H 1S -0.00033 0.03736 -0.06294 -0.03857 0.07832 64 2S 0.00022 0.00412 -0.01323 -0.00161 0.02248 65 7 H 1S 0.00008 0.03787 -0.00400 -0.07613 0.00717 66 2S 0.00051 0.00377 -0.00253 -0.01602 0.00242 67 8 H 1S -0.00008 0.03787 -0.00398 0.07614 -0.00717 68 2S -0.00051 0.00377 -0.00252 0.01602 -0.00242 69 9 C 1S -0.00089 -0.08917 -0.11023 -0.06646 -0.09820 70 2S -0.00032 0.16684 0.21351 0.12799 0.19865 71 2PX 0.00006 0.03724 -0.02438 0.04543 -0.01876 72 2PY 0.00002 -0.01943 -0.03957 0.06680 0.10270 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00404 0.13014 0.18297 0.11274 0.19215 75 3PX 0.00143 0.00579 -0.01035 0.00606 -0.01430 76 3PY -0.00101 -0.00350 -0.00607 0.01585 0.04166 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XX -0.00008 0.00182 -0.00578 0.00610 -0.00097 79 4YY -0.00005 0.00172 0.00400 -0.00715 -0.01077 80 4ZZ -0.00007 -0.00342 0.00016 -0.00046 0.00521 81 4XY -0.00003 0.00065 -0.00125 0.00419 -0.00199 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S -0.00011 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0.00000 0.00000 0.00000 103 13 H 1S -0.00006 -0.00208 -0.00153 0.02600 0.02410 104 2S -0.00208 -0.00890 -0.00059 0.01039 0.01551 105 14 H 1S 0.00000 0.00043 -0.00153 0.02600 0.02409 106 2S 0.00043 0.00397 -0.00059 0.01039 0.01551 91 92 93 94 95 91 2PY 0.38530 92 2PZ 0.00000 0.40225 93 3S 0.00000 0.00000 0.28790 94 3PX 0.00000 0.00000 0.00000 0.09868 95 3PY 0.09732 0.00000 0.00000 0.00000 0.08063 96 3PZ 0.00000 0.10444 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00075 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00315 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00013 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00965 0.06085 0.02908 0.01780 0.00708 104 2S 0.00620 0.04150 0.00480 0.01728 0.00696 105 14 H 1S 0.00966 0.06086 0.02908 0.01780 0.00708 106 2S 0.00620 0.04151 0.00481 0.01728 0.00696 96 97 98 99 100 96 3PZ 0.08444 97 4XX 0.00000 0.00086 98 4YY 0.00000 -0.00011 0.00125 99 4ZZ 0.00000 0.00000 -0.00013 0.00106 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00096 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.04047 -0.00030 -0.00084 0.00248 0.00055 104 2S 0.04278 -0.00024 -0.00145 0.00253 0.00011 105 14 H 1S 0.04047 -0.00030 -0.00084 0.00248 0.00055 106 2S 0.04278 -0.00024 -0.00145 0.00253 0.00011 101 102 103 104 105 101 4XZ 0.00145 102 4YZ 0.00000 0.00091 103 13 H 1S 0.00267 0.00124 0.21407 104 2S 0.00068 0.00029 0.11442 0.15912 105 14 H 1S 0.00267 0.00124 -0.00043 -0.00760 0.21407 106 2S 0.00068 0.00029 -0.00760 -0.02432 0.11442 106 106 2S 0.15912 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.70806 3 2PX 0.76185 4 2PY 0.73654 5 2PZ 0.57630 6 3S 0.50087 7 3PX 0.19899 8 3PY 0.19591 9 3PZ 0.43859 10 4XX 0.01142 11 4YY 0.00176 12 4ZZ -0.02430 13 4XY 0.01213 14 4XZ 0.00334 15 4YZ 0.00529 16 2 C 1S 1.99185 17 2S 0.70806 18 2PX 0.76185 19 2PY 0.73654 20 2PZ 0.57630 21 3S 0.50087 22 3PX 0.19899 23 3PY 0.19590 24 3PZ 0.43859 25 4XX 0.01142 26 4YY 0.00176 27 4ZZ -0.02430 28 4XY 0.01213 29 4XZ 0.00334 30 4YZ 0.00529 31 3 C 1S 1.99188 32 2S 0.70818 33 2PX 0.74979 34 2PY 0.73964 35 2PZ 0.56407 36 3S 0.52563 37 3PX 0.17240 38 3PY 0.22708 39 3PZ 0.42323 40 4XX 0.00094 41 4YY 0.01424 42 4ZZ -0.02445 43 4XY 0.00953 44 4XZ 0.00712 45 4YZ 0.00150 46 4 C 1S 1.99188 47 2S 0.70818 48 2PX 0.74979 49 2PY 0.73964 50 2PZ 0.56407 51 3S 0.52563 52 3PX 0.17240 53 3PY 0.22708 54 3PZ 0.42323 55 4XX 0.00094 56 4YY 0.01424 57 4ZZ -0.02445 58 4XY 0.00953 59 4XZ 0.00712 60 4YZ 0.00150 61 5 H 1S 0.53383 62 2S 0.34528 63 6 H 1S 0.53383 64 2S 0.34528 65 7 H 1S 0.53323 66 2S 0.34452 67 8 H 1S 0.53323 68 2S 0.34452 69 9 C 1S 1.99214 70 2S 0.67940 71 2PX 0.70760 72 2PY 0.69119 73 2PZ 0.71060 74 3S 0.59447 75 3PX 0.30489 76 3PY 0.26197 77 3PZ 0.33776 78 4XX -0.00155 79 4YY -0.00215 80 4ZZ 0.00455 81 4XY 0.00828 82 4XZ 0.01057 83 4YZ 0.00680 84 10 H 1S 0.52567 85 2S 0.32794 86 11 H 1S 0.52567 87 2S 0.32794 88 12 C 1S 1.99214 89 2S 0.67940 90 2PX 0.70760 91 2PY 0.69119 92 2PZ 0.71060 93 3S 0.59447 94 3PX 0.30489 95 3PY 0.26197 96 3PZ 0.33776 97 4XX -0.00155 98 4YY -0.00215 99 4ZZ 0.00455 100 4XY 0.00828 101 4XZ 0.01057 102 4YZ 0.00680 103 13 H 1S 0.52567 104 2S 0.32794 105 14 H 1S 0.52567 106 2S 0.32794 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.828298 0.418368 -0.030291 0.676751 0.362357 -0.049925 2 C 0.418368 4.828296 0.676752 -0.030291 -0.049925 0.362357 3 C -0.030291 0.676752 4.898797 -0.030848 0.006529 -0.050670 4 C 0.676751 -0.030291 -0.030848 4.898797 -0.050670 0.006529 5 H 0.362357 -0.049925 0.006529 -0.050670 0.619393 -0.006465 6 H -0.049925 0.362357 -0.050670 0.006529 -0.006465 0.619394 7 H 0.005688 -0.036448 0.360692 0.000072 -0.000159 -0.008058 8 H -0.036448 0.005688 0.000072 0.360692 -0.008058 -0.000159 9 C -0.022874 -0.032930 -0.028190 0.372969 0.006558 -0.000128 10 H -0.001667 0.001465 0.001830 -0.034344 -0.000172 0.000013 11 H -0.001662 0.001464 0.001830 -0.034338 -0.000172 0.000013 12 C -0.032930 -0.022874 0.372969 -0.028190 -0.000128 0.006558 13 H 0.001465 -0.001663 -0.034339 0.001830 0.000013 -0.000172 14 H 0.001465 -0.001665 -0.034342 0.001830 0.000013 -0.000172 7 8 9 10 11 12 1 C 0.005688 -0.036448 -0.022874 -0.001667 -0.001662 -0.032930 2 C -0.036448 0.005688 -0.032930 0.001465 0.001464 -0.022874 3 C 0.360692 0.000072 -0.028190 0.001830 0.001830 0.372969 4 C 0.000072 0.360692 0.372969 -0.034344 -0.034338 -0.028190 5 H -0.000159 -0.008058 0.006558 -0.000172 -0.000172 -0.000128 6 H -0.008058 -0.000159 -0.000128 0.000013 0.000013 0.006558 7 H 0.609762 0.000009 0.004690 -0.000147 -0.000147 -0.056656 8 H 0.000009 0.609762 -0.056655 -0.000771 -0.000773 0.004690 9 C 0.004690 -0.056655 5.057049 0.366069 0.366065 0.338830 10 H -0.000147 -0.000771 0.366069 0.602034 -0.039945 -0.032464 11 H -0.000147 -0.000773 0.366065 -0.039945 0.602032 -0.032461 12 C -0.056656 0.004690 0.338830 -0.032464 -0.032461 5.057047 13 H -0.000772 -0.000147 -0.032461 0.004836 -0.013128 0.366064 14 H -0.000772 -0.000147 -0.032463 -0.013130 0.004836 0.366070 13 14 1 C 0.001465 0.001465 2 C -0.001663 -0.001665 3 C -0.034339 -0.034342 4 C 0.001830 0.001830 5 H 0.000013 0.000013 6 H -0.000172 -0.000172 7 H -0.000772 -0.000772 8 H -0.000147 -0.000147 9 C -0.032461 -0.032463 10 H 0.004836 -0.013130 11 H -0.013128 0.004836 12 C 0.366064 0.366070 13 H 0.602031 -0.039944 14 H -0.039944 0.602032 Mulliken charges: 1 1 C -0.118594 2 C -0.118593 3 C -0.110789 4 C -0.110788 5 H 0.120886 6 H 0.120885 7 H 0.122246 8 H 0.122246 9 C -0.306528 10 H 0.146391 11 H 0.146386 12 C -0.306527 13 H 0.146388 14 H 0.146390 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002292 2 C 0.002292 3 C 0.011457 4 C 0.011458 9 C -0.013750 12 C -0.013749 Electronic spatial extent (au): = 516.7343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5307 Y= 0.0000 Z= 0.0000 Tot= 0.5307 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1419 YY= -34.7873 ZZ= -38.4802 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6612 YY= 1.0158 ZZ= -2.6770 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8847 YYY= 0.0000 ZZZ= 0.0004 XYY= -0.3471 XXY= 0.0001 XXZ= 0.0001 XZZ= -3.8293 YZZ= -0.0001 YYZ= -0.0010 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.5685 YYYY= -304.8817 ZZZZ= -53.5361 XXXY= 0.0001 XXXZ= 0.0013 YYYX= -0.0002 YYYZ= -0.0005 ZZZX= -0.0004 ZZZY= 0.0003 XXYY= -106.9399 XXZZ= -64.0743 YYZZ= -66.4534 XXYZ= -0.0004 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 2.177466162487D+02 E-N=-9.752916060130D+02 KE= 2.310806695264D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187269 15.881919 2 O -10.187077 15.888891 3 O -10.180223 15.879987 4 O -10.180220 15.878743 5 O -10.176707 15.877900 6 O -10.176378 15.886024 7 O -0.828423 1.428392 8 O -0.737030 1.476047 9 O -0.736121 1.565151 10 O -0.613460 1.443339 11 O -0.585565 1.399013 12 O -0.498592 0.936076 13 O -0.466481 1.320135 14 O -0.451770 0.876146 15 O -0.421398 1.387286 16 O -0.407340 1.220835 17 O -0.381572 1.213617 18 O -0.360470 1.026015 19 O -0.327396 1.385128 20 O -0.315525 1.357728 21 O -0.302578 1.012753 22 O -0.199665 1.199208 23 V -0.016690 1.254208 24 V 0.088186 0.899922 25 V 0.107422 1.480074 26 V 0.125531 0.914856 27 V 0.128158 0.890797 28 V 0.146008 0.986090 29 V 0.169554 1.300701 30 V 0.171667 1.308536 31 V 0.196189 1.184564 32 V 0.229881 1.069503 33 V 0.238406 1.429294 34 V 0.253869 1.395428 35 V 0.274687 1.697352 36 V 0.347499 1.441440 37 V 0.457934 2.141201 38 V 0.486452 1.512885 39 V 0.521372 1.898026 40 V 0.540645 1.794178 41 V 0.541432 1.939542 42 V 0.583798 2.164725 43 V 0.593538 2.014045 44 V 0.614877 2.086169 45 V 0.636690 2.067775 46 V 0.637397 1.878774 47 V 0.644402 2.388211 48 V 0.667712 2.176704 49 V 0.688174 2.490785 50 V 0.704289 1.992176 51 V 0.709678 2.293630 52 V 0.770056 2.538296 53 V 0.839193 2.520020 54 V 0.851882 2.695289 55 V 0.858446 2.682483 56 V 0.876850 2.664856 57 V 0.878655 2.621557 58 V 0.914188 2.502169 59 V 0.919244 2.517127 60 V 0.937168 2.547412 61 V 0.939515 1.919452 62 V 0.945393 2.676590 63 V 0.972674 2.595125 64 V 1.063648 2.233522 65 V 1.126983 2.235921 66 V 1.188450 2.324435 67 V 1.208894 2.238395 68 V 1.271076 2.392953 69 V 1.335316 2.381917 70 V 1.466728 2.615952 71 V 1.481963 2.517142 72 V 1.506928 2.648727 73 V 1.515771 2.703526 74 V 1.697810 2.900431 75 V 1.714871 3.056217 76 V 1.834278 2.950292 77 V 1.842773 3.107078 78 V 1.892685 3.094351 79 V 1.896968 3.229072 80 V 1.908081 3.324200 81 V 1.998411 3.211222 82 V 2.010076 3.497229 83 V 2.021785 3.520207 84 V 2.124036 3.601163 85 V 2.162181 3.394673 86 V 2.196218 3.486405 87 V 2.219408 3.582876 88 V 2.232103 3.423598 89 V 2.335900 3.578761 90 V 2.355836 3.693256 91 V 2.430975 3.805993 92 V 2.490605 3.872025 93 V 2.554477 4.228716 94 V 2.596869 3.862633 95 V 2.643515 4.219028 96 V 2.667441 4.658489 97 V 2.695968 4.173296 98 V 2.732117 4.444581 99 V 2.986967 4.851172 100 V 3.232991 5.027093 101 V 4.083996 10.157462 102 V 4.166574 10.205128 103 V 4.174988 10.206820 104 V 4.347420 10.161113 105 V 4.404076 10.283075 106 V 4.676545 10.527456 Total kinetic energy from orbitals= 2.310806695264D+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 -0.001179840 0.002877645 -0.000000104 2 6 -0.001177792 -0.002877078 -0.000000246 3 6 0.004476982 -0.004952642 -0.000000092 4 6 0.004479365 0.004952535 -0.000001505 5 1 -0.001840064 0.002949181 -0.000001550 6 1 -0.001839896 -0.002948939 -0.000000984 7 1 0.003629520 -0.000235376 0.000002202 8 1 0.003629309 0.000235106 0.000002515 9 6 -0.010718561 0.005899541 0.000005426 10 1 0.002814310 0.000043144 -0.006765492 11 1 0.002815350 0.000042269 0.006761224 12 6 -0.010716616 -0.005899093 0.000003480 13 1 0.002814015 -0.000043335 0.006760971 14 1 0.002813919 -0.000042957 -0.006765846 ------------------------------------------------------------------- Cartesian Forces: Max 0.010718561 RMS 0.004003345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010961639 RMS 0.002910234 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 --- 0.00445 0.01280 0.01469 0.01679 0.02035 Eigenvalues --- 0.02043 0.02381 0.03476 0.03526 0.05371 Eigenvalues --- 0.05659 0.09921 0.09930 0.10068 0.12546 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21969 Eigenvalues --- 0.21995 0.22000 0.27830 0.31396 0.32196 Eigenvalues --- 0.32513 0.32514 0.32514 0.32514 0.34955 Eigenvalues --- 0.34955 0.35060 0.35060 0.35988 0.54233 Eigenvalues --- 0.55981 RFO step: Lambda=-2.47022008D-03 EMin= 4.45426631D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01985941 RMS(Int)= 0.00018746 Iteration 2 RMS(Cart)= 0.00018019 RMS(Int)= 0.00003017 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76204 0.00604 0.00000 0.01638 0.01639 2.77842 R2 2.53444 -0.00248 0.00000 -0.00432 -0.00431 2.53013 R3 2.05578 -0.00030 0.00000 -0.00086 -0.00086 2.05492 R4 2.53444 -0.00248 0.00000 -0.00431 -0.00431 2.53013 R5 2.05578 -0.00030 0.00000 -0.00086 -0.00086 2.05492 R6 2.05749 0.00018 0.00000 0.00051 0.00051 2.05800 R7 2.83331 0.00674 0.00000 0.02059 0.02059 2.85390 R8 2.05749 0.00018 0.00000 0.00051 0.00051 2.05800 R9 2.83331 0.00674 0.00000 0.02059 0.02059 2.85390 R10 2.09915 -0.00680 0.00000 -0.02077 -0.02077 2.07838 R11 2.09913 -0.00680 0.00000 -0.02076 -0.02076 2.07837 R12 2.91588 0.01096 0.00000 0.03838 0.03837 2.95425 R13 2.09913 -0.00680 0.00000 -0.02075 -0.02075 2.07838 R14 2.09914 -0.00680 0.00000 -0.02077 -0.02077 2.07838 A1 2.11143 0.00198 0.00000 0.00791 0.00791 2.11935 A2 2.04087 0.00257 0.00000 0.01795 0.01795 2.05882 A3 2.13088 -0.00455 0.00000 -0.02586 -0.02586 2.10502 A4 2.11143 0.00198 0.00000 0.00791 0.00791 2.11935 A5 2.04087 0.00257 0.00000 0.01795 0.01795 2.05882 A6 2.13088 -0.00455 0.00000 -0.02586 -0.02586 2.10502 A7 2.12683 -0.00320 0.00000 -0.02002 -0.02002 2.10682 A8 2.15287 -0.00107 0.00000 -0.00596 -0.00597 2.14690 A9 2.00348 0.00427 0.00000 0.02598 0.02598 2.02947 A10 2.12683 -0.00320 0.00000 -0.02002 -0.02002 2.10681 A11 2.15287 -0.00107 0.00000 -0.00596 -0.00597 2.14690 A12 2.00349 0.00427 0.00000 0.02598 0.02598 2.02947 A13 1.89300 -0.00057 0.00000 -0.00556 -0.00559 1.88741 A14 1.89305 -0.00057 0.00000 -0.00557 -0.00561 1.88744 A15 2.01888 -0.00092 0.00000 -0.00194 -0.00195 2.01694 A16 1.84109 -0.00167 0.00000 -0.02166 -0.02180 1.81929 A17 1.90477 0.00180 0.00000 0.01621 0.01621 1.92098 A18 1.90480 0.00180 0.00000 0.01620 0.01619 1.92099 A19 2.01888 -0.00092 0.00000 -0.00194 -0.00195 2.01694 A20 1.89304 -0.00057 0.00000 -0.00557 -0.00561 1.88743 A21 1.89300 -0.00057 0.00000 -0.00556 -0.00559 1.88741 A22 1.90480 0.00180 0.00000 0.01620 0.01620 1.92100 A23 1.90477 0.00180 0.00000 0.01621 0.01620 1.92097 A24 1.84110 -0.00167 0.00000 -0.02167 -0.02181 1.81929 D1 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D2 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D3 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D4 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D5 -3.14149 0.00000 0.00000 -0.00006 -0.00006 -3.14155 D6 0.00012 0.00000 0.00000 -0.00005 -0.00005 0.00006 D7 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D8 -3.14152 0.00000 0.00000 -0.00004 -0.00004 -3.14156 D9 3.14149 0.00000 0.00000 0.00004 0.00004 3.14153 D10 -0.00010 0.00000 0.00000 0.00005 0.00005 -0.00005 D11 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D12 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D13 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D14 2.14601 0.00127 0.00000 0.01550 0.01545 2.16146 D15 -2.14585 -0.00127 0.00000 -0.01565 -0.01561 -2.16145 D16 -3.14154 0.00000 0.00000 -0.00005 -0.00005 3.14159 D17 -0.99558 0.00127 0.00000 0.01551 0.01546 -0.98012 D18 0.99575 -0.00127 0.00000 -0.01564 -0.01560 0.98015 D19 2.14573 0.00127 0.00000 0.01562 0.01558 2.16131 D20 -2.14613 -0.00127 0.00000 -0.01552 -0.01547 -2.16161 D21 -0.00016 0.00000 0.00000 0.00004 0.00004 -0.00013 D22 -0.99585 0.00127 0.00000 0.01563 0.01558 -0.98027 D23 0.99547 -0.00127 0.00000 -0.01552 -0.01547 0.98000 D24 3.14144 0.00000 0.00000 0.00004 0.00004 3.14148 D25 0.00008 0.00000 0.00000 0.00002 0.00002 0.00010 D26 -2.13966 -0.00001 0.00000 -0.00405 -0.00404 -2.14370 D27 2.13975 0.00001 0.00000 0.00413 0.00411 2.14386 D28 -2.13959 -0.00001 0.00000 -0.00408 -0.00407 -2.14366 D29 2.00386 -0.00002 0.00000 -0.00816 -0.00813 1.99572 D30 0.00008 0.00000 0.00000 0.00002 0.00002 0.00011 D31 2.13983 0.00001 0.00000 0.00409 0.00408 2.14391 D32 0.00009 0.00000 0.00000 0.00002 0.00002 0.00011 D33 -2.00368 0.00003 0.00000 0.00820 0.00817 -1.99551 Item Value Threshold Converged? Maximum Force 0.010962 0.000450 NO RMS Force 0.002910 0.000300 NO Maximum Displacement 0.061955 0.001800 NO RMS Displacement 0.019829 0.001200 NO Predicted change in Energy=-1.250141D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278389 0.735163 -0.000010 2 6 0 1.278416 -0.735116 0.000023 3 6 0 0.135980 -1.433300 -0.000008 4 6 0 0.135929 1.433305 -0.000036 5 1 0 2.238852 1.245051 -0.000040 6 1 0 2.238897 -1.244970 0.000031 7 1 0 0.149646 -2.522259 -0.000046 8 1 0 0.149556 2.522264 -0.000103 9 6 0 -1.226455 0.781638 0.000047 10 1 0 -1.786452 1.158912 0.868204 11 1 0 -1.786630 1.158995 -0.867955 12 6 0 -1.226428 -0.781682 -0.000013 13 1 0 -1.786494 -1.158996 -0.868105 14 1 0 -1.786503 -1.159039 0.868055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470279 0.000000 3 C 2.450985 1.338887 0.000000 4 C 1.338887 2.450985 2.866604 0.000000 5 H 1.087417 2.200795 3.405236 2.111333 0.000000 6 H 2.200795 1.087417 2.111333 3.405236 2.490021 7 H 3.447442 2.113764 1.089045 3.955587 4.307831 8 H 2.113763 3.447441 3.955587 1.089045 2.448761 9 C 2.505276 2.928297 2.600419 1.510218 3.496156 10 H 3.213504 3.706008 3.342020 2.127129 4.118779 11 H 3.213612 3.706150 3.342118 2.127149 4.118882 12 C 2.928298 2.505276 1.510219 2.600420 4.014451 13 H 3.706068 3.213564 2.127145 3.342047 4.768269 14 H 3.706089 3.213552 2.127133 3.342090 4.768304 6 7 8 9 10 6 H 0.000000 7 H 2.448762 0.000000 8 H 4.307830 5.044523 0.000000 9 C 4.014450 3.579021 2.218825 0.000000 10 H 4.768208 4.248924 2.522065 1.099831 0.000000 11 H 4.768366 4.249007 2.522000 1.099828 1.736159 12 C 3.496157 2.218825 3.579021 1.563320 2.198485 13 H 4.118838 2.522033 4.248928 2.198498 2.896112 14 H 4.118822 2.522031 4.249001 2.198481 2.317951 11 12 13 14 11 H 0.000000 12 C 2.198494 0.000000 13 H 2.317990 1.099829 0.000000 14 H 2.896034 1.099829 1.736160 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 1.280999 0.735135 -0.000011 2 6 0 1.280994 -0.735144 0.000022 3 6 0 0.138543 -1.433303 -0.000009 4 6 0 0.138554 1.433302 -0.000037 5 1 0 2.241473 1.245002 -0.000041 6 1 0 2.241464 -1.245019 0.000029 7 1 0 0.152185 -2.522262 -0.000048 8 1 0 0.152205 2.522261 -0.000105 9 6 0 -1.223844 0.781665 0.000046 10 1 0 -1.783832 1.158951 0.868202 11 1 0 -1.784010 1.159034 -0.867957 12 6 0 -1.223851 -0.781656 -0.000015 13 1 0 -1.783926 -1.158957 -0.868107 14 1 0 -1.783934 -1.159000 0.868053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9870106 4.9662012 2.5650229 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 217.0008073012 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Reagents\Cyclohexadiene(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000002 0.000011 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=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.415832109 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 0.000871139 -0.002038790 -0.000000230 2 6 0.000871115 0.002038650 -0.000001027 3 6 -0.000567292 0.000280379 -0.000000334 4 6 -0.000566899 -0.000280261 -0.000000811 5 1 -0.000128558 0.000475999 -0.000000326 6 1 -0.000128584 -0.000475982 -0.000000023 7 1 0.000571273 0.000270998 0.000001327 8 1 0.000571129 -0.000270961 0.000001021 9 6 -0.000872219 -0.000307419 0.000001658 10 1 0.000062549 -0.000824223 0.000217795 11 1 0.000062835 -0.000824488 -0.000218803 12 6 -0.000871436 0.000307613 0.000001204 13 1 0.000063027 0.000824490 -0.000219030 14 1 0.000061922 0.000823994 0.000217581 ------------------------------------------------------------------- Cartesian Forces: Max 0.002038790 RMS 0.000627730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002220829 RMS 0.000497877 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= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 5.0454D-01 3.4131D-01 Trust test= 9.36D-01 RLast= 1.14D-01 DXMaxT set to 3.41D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.01283 0.01449 0.01654 0.02017 Eigenvalues --- 0.02034 0.02365 0.03430 0.03487 0.05293 Eigenvalues --- 0.05671 0.09993 0.10119 0.10658 0.12560 Eigenvalues --- 0.14621 0.16000 0.16000 0.16001 0.21923 Eigenvalues --- 0.22000 0.22151 0.29359 0.30924 0.31409 Eigenvalues --- 0.32513 0.32514 0.32514 0.32575 0.34955 Eigenvalues --- 0.34965 0.35060 0.35064 0.37553 0.54290 Eigenvalues --- 0.56195 RFO step: Lambda=-7.98156341D-05 EMin= 4.44174085D-03 Quartic linear search produced a step of -0.04660. Iteration 1 RMS(Cart)= 0.00400451 RMS(Int)= 0.00000785 Iteration 2 RMS(Cart)= 0.00000757 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77842 -0.00185 -0.00076 -0.00366 -0.00442 2.77400 R2 2.53013 0.00048 0.00020 0.00042 0.00062 2.53075 R3 2.05492 0.00011 0.00004 0.00023 0.00027 2.05519 R4 2.53013 0.00048 0.00020 0.00042 0.00062 2.53075 R5 2.05492 0.00011 0.00004 0.00023 0.00027 2.05519 R6 2.05800 -0.00026 -0.00002 -0.00068 -0.00070 2.05729 R7 2.85390 0.00056 -0.00096 0.00335 0.00239 2.85629 R8 2.05800 -0.00026 -0.00002 -0.00068 -0.00070 2.05729 R9 2.85390 0.00056 -0.00096 0.00335 0.00239 2.85629 R10 2.07838 -0.00014 0.00097 -0.00206 -0.00109 2.07729 R11 2.07837 -0.00014 0.00097 -0.00206 -0.00109 2.07728 R12 2.95425 -0.00222 -0.00179 -0.00426 -0.00605 2.94820 R13 2.07838 -0.00014 0.00097 -0.00206 -0.00109 2.07729 R14 2.07838 -0.00014 0.00097 -0.00206 -0.00109 2.07729 A1 2.11935 -0.00038 -0.00037 -0.00115 -0.00152 2.11783 A2 2.05882 0.00068 -0.00084 0.00525 0.00441 2.06323 A3 2.10502 -0.00030 0.00121 -0.00410 -0.00289 2.10212 A4 2.11935 -0.00038 -0.00037 -0.00115 -0.00152 2.11783 A5 2.05882 0.00068 -0.00084 0.00525 0.00441 2.06323 A6 2.10502 -0.00030 0.00121 -0.00410 -0.00289 2.10212 A7 2.10682 -0.00090 0.00093 -0.00657 -0.00564 2.10117 A8 2.14690 0.00062 0.00028 0.00247 0.00275 2.14965 A9 2.02947 0.00028 -0.00121 0.00410 0.00289 2.03236 A10 2.10681 -0.00090 0.00093 -0.00657 -0.00564 2.10117 A11 2.14690 0.00062 0.00028 0.00247 0.00275 2.14965 A12 2.02947 0.00028 -0.00121 0.00410 0.00289 2.03236 A13 1.88741 0.00047 0.00026 0.00315 0.00341 1.89082 A14 1.88744 0.00047 0.00026 0.00314 0.00339 1.89083 A15 2.01694 -0.00024 0.00009 -0.00132 -0.00123 2.01571 A16 1.81929 0.00038 0.00102 0.00356 0.00456 1.82385 A17 1.92098 -0.00050 -0.00076 -0.00391 -0.00466 1.91632 A18 1.92099 -0.00050 -0.00075 -0.00392 -0.00467 1.91632 A19 2.01694 -0.00024 0.00009 -0.00132 -0.00123 2.01571 A20 1.88743 0.00047 0.00026 0.00314 0.00339 1.89082 A21 1.88741 0.00047 0.00026 0.00315 0.00341 1.89082 A22 1.92100 -0.00050 -0.00075 -0.00392 -0.00467 1.91633 A23 1.92097 -0.00050 -0.00076 -0.00391 -0.00466 1.91631 A24 1.81929 0.00038 0.00102 0.00356 0.00456 1.82385 D1 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D2 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D3 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14154 D4 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D5 -3.14155 0.00000 0.00000 -0.00004 -0.00003 -3.14158 D6 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00004 D7 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 D8 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D9 3.14153 0.00000 0.00000 0.00003 0.00003 3.14155 D10 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D11 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D12 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D13 -0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00007 D14 2.16146 -0.00045 -0.00072 -0.00367 -0.00439 2.15707 D15 -2.16145 0.00045 0.00073 0.00354 0.00427 -2.15718 D16 3.14159 0.00000 0.00000 -0.00005 -0.00005 3.14154 D17 -0.98012 -0.00045 -0.00072 -0.00366 -0.00439 -0.98451 D18 0.98015 0.00045 0.00073 0.00354 0.00427 0.98443 D19 2.16131 -0.00045 -0.00073 -0.00358 -0.00432 2.15699 D20 -2.16161 0.00045 0.00072 0.00362 0.00435 -2.15726 D21 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D22 -0.98027 -0.00045 -0.00073 -0.00358 -0.00431 -0.98458 D23 0.98000 0.00045 0.00072 0.00363 0.00436 0.98436 D24 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D25 0.00010 0.00000 0.00000 0.00003 0.00003 0.00013 D26 -2.14370 -0.00005 0.00019 -0.00002 0.00016 -2.14354 D27 2.14386 0.00005 -0.00019 0.00011 -0.00008 2.14379 D28 -2.14366 -0.00005 0.00019 -0.00005 0.00014 -2.14352 D29 1.99572 -0.00011 0.00038 -0.00010 0.00027 1.99600 D30 0.00011 0.00000 0.00000 0.00003 0.00003 0.00014 D31 2.14391 0.00005 -0.00019 0.00009 -0.00010 2.14381 D32 0.00011 0.00000 0.00000 0.00003 0.00003 0.00014 D33 -1.99551 0.00011 -0.00038 0.00017 -0.00021 -1.99572 Item Value Threshold Converged? Maximum Force 0.002221 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.012532 0.001800 NO RMS Displacement 0.004004 0.001200 NO Predicted change in Energy=-4.271009D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279997 0.733993 -0.000031 2 6 0 1.280023 -0.733946 0.000013 3 6 0 0.136251 -1.430566 0.000009 4 6 0 0.136199 1.430572 -0.000032 5 1 0 2.238327 1.248180 -0.000073 6 1 0 2.238373 -1.248099 0.000027 7 1 0 0.154401 -2.519088 0.000006 8 1 0 0.154311 2.519094 -0.000077 9 6 0 -1.228126 0.780039 0.000058 10 1 0 -1.788671 1.152289 0.869297 11 1 0 -1.788847 1.152379 -0.869027 12 6 0 -1.228098 -0.780083 -0.000018 13 1 0 -1.788686 -1.152364 -0.869216 14 1 0 -1.788750 -1.152432 0.869109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467939 0.000000 3 C 2.448156 1.339214 0.000000 4 C 1.339214 2.448156 2.861138 0.000000 5 H 1.087560 2.201629 3.405056 2.110026 0.000000 6 H 2.201629 1.087560 2.110026 3.405056 2.496278 7 H 3.442310 2.110392 1.088673 3.949701 4.305235 8 H 2.110392 3.442310 3.949701 1.088673 2.440973 9 C 2.508545 2.929669 2.597749 1.511482 3.497922 10 H 3.216742 3.705459 3.336485 2.130329 4.120888 11 H 3.216831 3.705593 3.336590 2.130340 4.120970 12 C 2.929669 2.508546 1.511482 2.597749 4.016211 13 H 3.705487 3.216770 2.130336 3.336498 4.768108 14 H 3.705564 3.216803 2.130334 3.336576 4.768203 6 7 8 9 10 6 H 0.000000 7 H 2.440973 0.000000 8 H 4.305235 5.038181 0.000000 9 C 4.016211 3.577096 2.221586 0.000000 10 H 4.768079 4.243844 2.529653 1.099253 0.000000 11 H 4.768233 4.243949 2.529594 1.099252 1.738324 12 C 3.497922 2.221586 3.577096 1.560121 2.191806 13 H 4.120916 2.529638 4.243847 2.191813 2.886841 14 H 4.120943 2.529609 4.243945 2.191801 2.304721 11 12 13 14 11 H 0.000000 12 C 2.191808 0.000000 13 H 2.304742 1.099253 0.000000 14 H 2.886740 1.099252 1.738324 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 1.282557 0.733970 -0.000032 2 6 0 1.282557 -0.733969 0.000012 3 6 0 0.138773 -1.430569 0.000008 4 6 0 0.138772 1.430569 -0.000033 5 1 0 2.240896 1.248140 -0.000074 6 1 0 2.240897 -1.248138 0.000027 7 1 0 0.156904 -2.519091 0.000005 8 1 0 0.156902 2.519091 -0.000078 9 6 0 -1.225565 0.780060 0.000057 10 1 0 -1.786104 1.152321 0.869296 11 1 0 -1.786280 1.152410 -0.869028 12 6 0 -1.225565 -0.780061 -0.000019 13 1 0 -1.786159 -1.152332 -0.869216 14 1 0 -1.786223 -1.152400 0.869108 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0047735 4.9546929 2.5668268 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 217.0655966314 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Reagents\Cyclohexadiene(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000002 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.415876525 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 0.000377247 -0.000790278 -0.000000042 2 6 0.000377226 0.000790266 -0.000000592 3 6 -0.000723103 -0.000097071 0.000000223 4 6 -0.000722938 0.000097089 -0.000000226 5 1 -0.000102641 0.000177274 -0.000000196 6 1 -0.000102644 -0.000177275 -0.000000015 7 1 0.000088376 -0.000020448 0.000000694 8 1 0.000088338 0.000020463 0.000000276 9 6 0.000221187 0.000289026 0.000000601 10 1 0.000069520 0.000029770 0.000182294 11 1 0.000069271 0.000029485 -0.000182273 12 6 0.000221434 -0.000289011 0.000000321 13 1 0.000069720 -0.000029429 -0.000182823 14 1 0.000069007 -0.000029860 0.000181757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790278 RMS 0.000272516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384967 RMS 0.000122737 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= -4.44D-05 DEPred=-4.27D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 5.7402D-01 7.0883D-02 Trust test= 1.04D+00 RLast= 2.36D-02 DXMaxT set to 3.41D-01 ITU= 1 1 0 Eigenvalues --- 0.00445 0.01283 0.01446 0.01649 0.02012 Eigenvalues --- 0.02036 0.02362 0.03447 0.03502 0.05319 Eigenvalues --- 0.05443 0.09958 0.10097 0.10733 0.12546 Eigenvalues --- 0.13251 0.16000 0.16000 0.16091 0.21932 Eigenvalues --- 0.22000 0.22288 0.29867 0.31405 0.32323 Eigenvalues --- 0.32513 0.32514 0.32514 0.34364 0.34955 Eigenvalues --- 0.35040 0.35060 0.35240 0.36392 0.54279 Eigenvalues --- 0.55834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.12685872D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04122 -0.04122 Iteration 1 RMS(Cart)= 0.00073767 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77400 -0.00038 -0.00018 -0.00114 -0.00132 2.77268 R2 2.53075 0.00035 0.00003 0.00063 0.00065 2.53140 R3 2.05519 -0.00001 0.00001 -0.00002 -0.00001 2.05518 R4 2.53075 0.00035 0.00003 0.00063 0.00065 2.53140 R5 2.05519 -0.00001 0.00001 -0.00002 -0.00001 2.05518 R6 2.05729 0.00002 -0.00003 0.00006 0.00003 2.05732 R7 2.85629 -0.00037 0.00010 -0.00107 -0.00097 2.85531 R8 2.05729 0.00002 -0.00003 0.00006 0.00003 2.05732 R9 2.85629 -0.00037 0.00010 -0.00107 -0.00097 2.85531 R10 2.07729 0.00012 -0.00004 0.00029 0.00025 2.07754 R11 2.07728 0.00012 -0.00004 0.00029 0.00025 2.07753 R12 2.94820 0.00024 -0.00025 0.00096 0.00071 2.94891 R13 2.07729 0.00012 -0.00004 0.00030 0.00025 2.07754 R14 2.07729 0.00012 -0.00004 0.00029 0.00025 2.07753 A1 2.11783 0.00000 -0.00006 0.00001 -0.00005 2.11778 A2 2.06323 0.00021 0.00018 0.00149 0.00167 2.06491 A3 2.10212 -0.00021 -0.00012 -0.00150 -0.00162 2.10050 A4 2.11783 0.00000 -0.00006 0.00001 -0.00005 2.11778 A5 2.06323 0.00021 0.00018 0.00149 0.00167 2.06491 A6 2.10212 -0.00021 -0.00012 -0.00150 -0.00162 2.10050 A7 2.10117 -0.00009 -0.00023 -0.00077 -0.00100 2.10017 A8 2.14965 -0.00001 0.00011 0.00008 0.00019 2.14984 A9 2.03236 0.00010 0.00012 0.00069 0.00081 2.03317 A10 2.10117 -0.00009 -0.00023 -0.00077 -0.00100 2.10017 A11 2.14965 -0.00001 0.00011 0.00008 0.00019 2.14984 A12 2.03236 0.00010 0.00012 0.00069 0.00081 2.03317 A13 1.89082 -0.00006 0.00014 -0.00078 -0.00064 1.89018 A14 1.89083 -0.00006 0.00014 -0.00078 -0.00064 1.89019 A15 2.01571 0.00001 -0.00005 -0.00009 -0.00014 2.01557 A16 1.82385 0.00008 0.00019 0.00157 0.00176 1.82561 A17 1.91632 0.00001 -0.00019 0.00012 -0.00007 1.91625 A18 1.91632 0.00001 -0.00019 0.00011 -0.00008 1.91624 A19 2.01571 0.00001 -0.00005 -0.00009 -0.00014 2.01557 A20 1.89082 -0.00006 0.00014 -0.00078 -0.00064 1.89018 A21 1.89082 -0.00006 0.00014 -0.00078 -0.00064 1.89019 A22 1.91633 0.00001 -0.00019 0.00011 -0.00008 1.91625 A23 1.91631 0.00001 -0.00019 0.00012 -0.00007 1.91624 A24 1.82385 0.00008 0.00019 0.00157 0.00176 1.82561 D1 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D2 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14155 D3 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D4 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D5 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D6 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D9 3.14155 0.00000 0.00000 0.00001 0.00001 3.14157 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14157 D13 -0.00007 0.00000 0.00000 -0.00005 -0.00005 -0.00012 D14 2.15707 -0.00002 -0.00018 -0.00058 -0.00076 2.15630 D15 -2.15718 0.00002 0.00018 0.00048 0.00065 -2.15653 D16 3.14154 0.00000 0.00000 -0.00004 -0.00004 3.14150 D17 -0.98451 -0.00002 -0.00018 -0.00057 -0.00075 -0.98526 D18 0.98443 0.00002 0.00018 0.00048 0.00066 0.98509 D19 2.15699 -0.00002 -0.00018 -0.00054 -0.00072 2.15628 D20 -2.15726 0.00002 0.00018 0.00052 0.00070 -2.15656 D21 -0.00012 0.00000 0.00000 -0.00002 -0.00002 -0.00014 D22 -0.98458 -0.00002 -0.00018 -0.00053 -0.00071 -0.98529 D23 0.98436 0.00002 0.00018 0.00052 0.00070 0.98506 D24 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14148 D25 0.00013 0.00000 0.00000 0.00004 0.00005 0.00018 D26 -2.14354 0.00006 0.00001 0.00106 0.00107 -2.14247 D27 2.14379 -0.00006 0.00000 -0.00096 -0.00096 2.14282 D28 -2.14352 0.00006 0.00001 0.00105 0.00106 -2.14246 D29 1.99600 0.00011 0.00001 0.00207 0.00208 1.99808 D30 0.00014 0.00000 0.00000 0.00005 0.00005 0.00018 D31 2.14381 -0.00006 0.00000 -0.00097 -0.00097 2.14283 D32 0.00014 0.00000 0.00000 0.00005 0.00005 0.00018 D33 -1.99572 -0.00011 -0.00001 -0.00197 -0.00198 -1.99771 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.002366 0.001800 NO RMS Displacement 0.000738 0.001200 YES Predicted change in Energy=-2.467382D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279821 0.733643 -0.000049 2 6 0 1.279847 -0.733596 0.000014 3 6 0 0.135743 -1.430338 0.000025 4 6 0 0.135692 1.430343 -0.000036 5 1 0 2.237286 1.249431 -0.000104 6 1 0 2.237331 -1.249350 0.000038 7 1 0 0.154931 -2.518856 0.000047 8 1 0 0.154840 2.518862 -0.000077 9 6 0 -1.228261 0.780226 0.000071 10 1 0 -1.787993 1.152434 0.870019 11 1 0 -1.788195 1.152540 -0.869699 12 6 0 -1.228233 -0.780270 -0.000028 13 1 0 -1.787992 -1.152502 -0.869948 14 1 0 -1.788113 -1.152600 0.869771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467239 0.000000 3 C 2.447800 1.339560 0.000000 4 C 1.339561 2.447800 2.860681 0.000000 5 H 1.087556 2.202065 3.405531 2.109367 0.000000 6 H 2.202065 1.087556 2.109367 3.405532 2.498782 7 H 3.441529 2.110116 1.088687 3.949245 4.305368 8 H 2.110116 3.441529 3.949245 1.088687 2.438859 9 C 2.508514 2.929550 2.597517 1.510966 3.497166 10 H 3.216191 3.704816 3.335920 2.129505 4.119393 11 H 3.216285 3.704969 3.336048 2.129513 4.119476 12 C 2.929550 2.508514 1.510966 2.597517 4.016155 13 H 3.704827 3.216202 2.129508 3.335925 4.767471 14 H 3.704958 3.216274 2.129511 3.336043 4.767628 6 7 8 9 10 6 H 0.000000 7 H 2.438859 0.000000 8 H 4.305368 5.037717 0.000000 9 C 4.016156 3.577311 2.221671 0.000000 10 H 4.767460 4.243839 2.529583 1.099386 0.000000 11 H 4.767639 4.243978 2.529518 1.099384 1.739718 12 C 3.497166 2.221671 3.577311 1.560495 2.192181 13 H 4.119403 2.529578 4.243841 2.192184 2.887943 14 H 4.119465 2.529524 4.243976 2.192174 2.305034 11 12 13 14 11 H 0.000000 12 C 2.192177 0.000000 13 H 2.305042 1.099385 0.000000 14 H 2.887807 1.099384 1.739718 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 1.282566 0.733620 -0.000050 2 6 0 1.282567 -0.733619 0.000014 3 6 0 0.138451 -1.430340 0.000025 4 6 0 0.138450 1.430340 -0.000037 5 1 0 2.240041 1.249392 -0.000105 6 1 0 2.240042 -1.249390 0.000037 7 1 0 0.157619 -2.518859 0.000047 8 1 0 0.157617 2.518859 -0.000077 9 6 0 -1.225514 0.780247 0.000070 10 1 0 -1.785240 1.152465 0.870018 11 1 0 -1.785442 1.152572 -0.869700 12 6 0 -1.225513 -0.780248 -0.000029 13 1 0 -1.785279 -1.152471 -0.869948 14 1 0 -1.785400 -1.152569 0.869770 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053069 4.9556168 2.5673425 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 217.0782865887 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Reagents\Cyclohexadiene(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.415879301 A.U. after 7 cycles NFock= 7 Conv=0.36D-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 0.000094281 -0.000171190 0.000000240 2 6 0.000094287 0.000171200 -0.000000492 3 6 -0.000134335 0.000003707 0.000000299 4 6 -0.000134294 -0.000003702 -0.000000348 5 1 -0.000021580 0.000034036 -0.000000135 6 1 -0.000021577 -0.000034037 0.000000078 7 1 0.000002523 -0.000012096 0.000000467 8 1 0.000002519 0.000012095 -0.000000096 9 6 0.000106709 0.000136560 0.000000305 10 1 -0.000023563 0.000010454 0.000003725 11 1 -0.000024074 0.000010351 -0.000003121 12 6 0.000106743 -0.000136576 0.000000074 13 1 -0.000023471 -0.000010305 -0.000003923 14 1 -0.000024169 -0.000010497 0.000002926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171200 RMS 0.000065263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115143 RMS 0.000028340 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= -2.78D-06 DEPred=-2.47D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.62D-03 DXNew= 5.7402D-01 1.9864D-02 Trust test= 1.13D+00 RLast= 6.62D-03 DXMaxT set to 3.41D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00445 0.01283 0.01445 0.01649 0.02010 Eigenvalues --- 0.02037 0.02361 0.03451 0.03505 0.05320 Eigenvalues --- 0.05937 0.09954 0.10092 0.10332 0.12486 Eigenvalues --- 0.12542 0.15998 0.16000 0.16000 0.21935 Eigenvalues --- 0.22000 0.22294 0.29895 0.31404 0.32032 Eigenvalues --- 0.32372 0.32513 0.32514 0.32514 0.34926 Eigenvalues --- 0.34955 0.35056 0.35060 0.36442 0.54211 Eigenvalues --- 0.54279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.11985001D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14596 -0.14966 0.00369 Iteration 1 RMS(Cart)= 0.00013491 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77268 -0.00009 -0.00018 -0.00017 -0.00034 2.77234 R2 2.53140 0.00009 0.00009 0.00011 0.00021 2.53161 R3 2.05518 0.00000 0.00000 0.00000 -0.00001 2.05518 R4 2.53140 0.00009 0.00009 0.00011 0.00021 2.53161 R5 2.05518 0.00000 0.00000 0.00000 -0.00001 2.05518 R6 2.05732 0.00001 0.00001 0.00003 0.00003 2.05735 R7 2.85531 -0.00007 -0.00015 -0.00010 -0.00025 2.85506 R8 2.05732 0.00001 0.00001 0.00003 0.00003 2.05735 R9 2.85531 -0.00007 -0.00015 -0.00010 -0.00025 2.85506 R10 2.07754 0.00002 0.00004 0.00001 0.00005 2.07759 R11 2.07753 0.00002 0.00004 0.00001 0.00005 2.07759 R12 2.94891 0.00012 0.00013 0.00029 0.00042 2.94933 R13 2.07754 0.00002 0.00004 0.00001 0.00005 2.07759 R14 2.07753 0.00002 0.00004 0.00001 0.00005 2.07759 A1 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A2 2.06491 0.00004 0.00023 0.00017 0.00040 2.06531 A3 2.10050 -0.00004 -0.00023 -0.00016 -0.00038 2.10012 A4 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A5 2.06491 0.00004 0.00023 0.00017 0.00040 2.06531 A6 2.10050 -0.00004 -0.00023 -0.00016 -0.00038 2.10012 A7 2.10017 -0.00001 -0.00013 -0.00002 -0.00015 2.10002 A8 2.14984 0.00001 0.00002 0.00008 0.00010 2.14994 A9 2.03317 0.00000 0.00011 -0.00006 0.00005 2.03322 A10 2.10017 -0.00001 -0.00013 -0.00002 -0.00015 2.10002 A11 2.14984 0.00001 0.00002 0.00008 0.00010 2.14994 A12 2.03317 0.00000 0.00011 -0.00006 0.00005 2.03322 A13 1.89018 0.00001 -0.00011 0.00022 0.00012 1.89029 A14 1.89019 0.00001 -0.00011 0.00022 0.00012 1.89031 A15 2.01557 -0.00001 -0.00002 -0.00006 -0.00008 2.01549 A16 1.82561 -0.00001 0.00024 -0.00035 -0.00011 1.82551 A17 1.91625 0.00000 0.00001 -0.00003 -0.00002 1.91622 A18 1.91624 0.00000 0.00001 -0.00003 -0.00003 1.91622 A19 2.01557 -0.00001 -0.00002 -0.00006 -0.00008 2.01549 A20 1.89018 0.00001 -0.00011 0.00022 0.00011 1.89030 A21 1.89019 0.00001 -0.00011 0.00023 0.00012 1.89031 A22 1.91625 0.00000 0.00001 -0.00003 -0.00002 1.91623 A23 1.91624 0.00000 0.00001 -0.00003 -0.00002 1.91621 A24 1.82561 -0.00001 0.00024 -0.00035 -0.00011 1.82551 D1 0.00005 0.00000 0.00000 0.00002 0.00002 0.00008 D2 -3.14155 0.00000 0.00000 0.00002 0.00002 -3.14153 D3 -3.14154 0.00000 0.00000 0.00001 0.00001 -3.14153 D4 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D5 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D6 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D7 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D9 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D13 -0.00012 0.00000 -0.00001 -0.00005 -0.00006 -0.00017 D14 2.15630 0.00000 -0.00010 0.00004 -0.00005 2.15625 D15 -2.15653 0.00000 0.00008 -0.00014 -0.00006 -2.15659 D16 3.14150 0.00000 -0.00001 -0.00004 -0.00004 3.14146 D17 -0.98526 0.00000 -0.00009 0.00005 -0.00004 -0.98531 D18 0.98509 0.00000 0.00008 -0.00013 -0.00005 0.98504 D19 2.15628 0.00000 -0.00009 0.00005 -0.00003 2.15624 D20 -2.15656 0.00000 0.00009 -0.00013 -0.00004 -2.15660 D21 -0.00014 0.00000 0.00000 -0.00004 -0.00004 -0.00018 D22 -0.98529 0.00000 -0.00009 0.00006 -0.00002 -0.98531 D23 0.98506 0.00000 0.00009 -0.00012 -0.00003 0.98503 D24 3.14148 0.00000 0.00000 -0.00003 -0.00003 3.14145 D25 0.00018 0.00000 0.00001 0.00006 0.00007 0.00024 D26 -2.14247 0.00000 0.00016 -0.00016 -0.00001 -2.14248 D27 2.14282 0.00001 -0.00014 0.00029 0.00015 2.14297 D28 -2.14246 -0.00001 0.00015 -0.00017 -0.00001 -2.14247 D29 1.99808 -0.00001 0.00030 -0.00039 -0.00009 1.99799 D30 0.00018 0.00000 0.00001 0.00006 0.00007 0.00025 D31 2.14283 0.00001 -0.00014 0.00028 0.00014 2.14298 D32 0.00018 0.00000 0.00001 0.00006 0.00007 0.00025 D33 -1.99771 0.00001 -0.00029 0.00051 0.00022 -1.99748 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000551 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-1.190777D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3396 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3396 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0876 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0887 -DE/DX = 0.0 ! ! R7 R(3,12) 1.511 -DE/DX = -0.0001 ! ! R8 R(4,8) 1.0887 -DE/DX = 0.0 ! ! R9 R(4,9) 1.511 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0994 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0994 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5605 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.0994 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.3397 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.3104 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3499 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3397 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.3104 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.3499 -DE/DX = 0.0 ! ! A7 A(2,3,7) 120.3309 -DE/DX = 0.0 ! ! A8 A(2,3,12) 123.1769 -DE/DX = 0.0 ! ! A9 A(7,3,12) 116.4922 -DE/DX = 0.0 ! ! A10 A(1,4,8) 120.3309 -DE/DX = 0.0 ! ! A11 A(1,4,9) 123.1769 -DE/DX = 0.0 ! ! A12 A(8,4,9) 116.4922 -DE/DX = 0.0 ! ! A13 A(4,9,10) 108.2993 -DE/DX = 0.0 ! ! A14 A(4,9,11) 108.3 -DE/DX = 0.0 ! ! A15 A(4,9,12) 115.4834 -DE/DX = 0.0 ! ! A16 A(10,9,11) 104.6 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7928 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7926 -DE/DX = 0.0 ! ! A19 A(3,12,9) 115.4834 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.2994 -DE/DX = 0.0 ! ! A21 A(3,12,14) 108.2998 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.793 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.7924 -DE/DX = 0.0 ! ! A24 A(13,12,14) 104.6 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0031 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -179.9978 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -179.9971 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.002 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 179.9996 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 0.0013 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) -0.0003 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -179.9986 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 179.9985 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 0.0001 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -0.0006 -DE/DX = 0.0 ! ! D12 D(6,2,3,12) -179.999 -DE/DX = 0.0 ! ! D13 D(2,3,12,9) -0.0068 -DE/DX = 0.0 ! ! D14 D(2,3,12,13) 123.547 -DE/DX = 0.0 ! ! D15 D(2,3,12,14) -123.5602 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) 179.9947 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -56.4514 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) 56.4414 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) 123.5455 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) -123.5617 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) -0.008 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -56.4529 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 56.4399 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 179.9937 -DE/DX = 0.0 ! ! D25 D(4,9,12,3) 0.0102 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -122.7545 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 122.7748 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) -122.754 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 114.4813 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 0.0106 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) 122.7753 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 0.0106 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -114.4601 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279821 0.733643 -0.000049 2 6 0 1.279847 -0.733596 0.000014 3 6 0 0.135743 -1.430338 0.000025 4 6 0 0.135692 1.430343 -0.000036 5 1 0 2.237286 1.249431 -0.000104 6 1 0 2.237331 -1.249350 0.000038 7 1 0 0.154931 -2.518856 0.000047 8 1 0 0.154840 2.518862 -0.000077 9 6 0 -1.228261 0.780226 0.000071 10 1 0 -1.787993 1.152434 0.870019 11 1 0 -1.788195 1.152540 -0.869699 12 6 0 -1.228233 -0.780270 -0.000028 13 1 0 -1.787992 -1.152502 -0.869948 14 1 0 -1.788113 -1.152600 0.869771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467239 0.000000 3 C 2.447800 1.339560 0.000000 4 C 1.339561 2.447800 2.860681 0.000000 5 H 1.087556 2.202065 3.405531 2.109367 0.000000 6 H 2.202065 1.087556 2.109367 3.405532 2.498782 7 H 3.441529 2.110116 1.088687 3.949245 4.305368 8 H 2.110116 3.441529 3.949245 1.088687 2.438859 9 C 2.508514 2.929550 2.597517 1.510966 3.497166 10 H 3.216191 3.704816 3.335920 2.129505 4.119393 11 H 3.216285 3.704969 3.336048 2.129513 4.119476 12 C 2.929550 2.508514 1.510966 2.597517 4.016155 13 H 3.704827 3.216202 2.129508 3.335925 4.767471 14 H 3.704958 3.216274 2.129511 3.336043 4.767628 6 7 8 9 10 6 H 0.000000 7 H 2.438859 0.000000 8 H 4.305368 5.037717 0.000000 9 C 4.016156 3.577311 2.221671 0.000000 10 H 4.767460 4.243839 2.529583 1.099386 0.000000 11 H 4.767639 4.243978 2.529518 1.099384 1.739718 12 C 3.497166 2.221671 3.577311 1.560495 2.192181 13 H 4.119403 2.529578 4.243841 2.192184 2.887943 14 H 4.119465 2.529524 4.243976 2.192174 2.305034 11 12 13 14 11 H 0.000000 12 C 2.192177 0.000000 13 H 2.305042 1.099385 0.000000 14 H 2.887807 1.099384 1.739718 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 1.282566 0.733620 -0.000050 2 6 0 1.282567 -0.733619 0.000014 3 6 0 0.138451 -1.430340 0.000025 4 6 0 0.138450 1.430340 -0.000037 5 1 0 2.240041 1.249392 -0.000105 6 1 0 2.240042 -1.249390 0.000037 7 1 0 0.157619 -2.518859 0.000047 8 1 0 0.157617 2.518859 -0.000077 9 6 0 -1.225514 0.780247 0.000070 10 1 0 -1.785240 1.152465 0.870018 11 1 0 -1.785442 1.152572 -0.869700 12 6 0 -1.225513 -0.780248 -0.000029 13 1 0 -1.785279 -1.152471 -0.869948 14 1 0 -1.785400 -1.152569 0.869770 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053069 4.9556168 2.5673425 ********************************************************************** 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 0.25181 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 0.93484 0.93830 0.95111 Alpha virt. eigenvalues -- 0.97223 1.07070 1.12596 1.18346 1.21302 Alpha virt. eigenvalues -- 1.27399 1.34122 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 2.44278 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 4.66773 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 0.00051 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 0.00023 -0.00062 0.07101 0.07686 0.69767 17 2S -0.00011 -0.00025 0.00300 0.00334 0.03464 18 2PX 0.00011 -0.00002 0.00024 0.00026 -0.00008 19 2PY -0.00001 -0.00004 0.00017 0.00005 -0.00008 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00035 0.00443 0.00617 0.00247 -0.00808 22 3PX -0.00009 -0.00221 -0.00359 -0.00148 0.00119 23 3PY -0.00035 0.00207 0.00051 -0.00028 0.00072 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00002 -0.00004 -0.00085 -0.00090 -0.00658 26 4YY 0.00002 -0.00002 -0.00087 -0.00092 -0.00687 27 4ZZ -0.00009 -0.00006 -0.00083 -0.00088 -0.00683 28 4XY 0.00004 -0.00001 -0.00001 -0.00006 0.00006 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 0.01203 -0.01236 0.69835 0.69760 -0.07723 32 2S 0.00038 -0.00023 0.03497 0.03463 -0.00432 33 2PX 0.00015 -0.00007 -0.00014 -0.00008 -0.00021 34 2PY -0.00016 0.00005 0.00014 0.00005 -0.00021 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00283 -0.00695 -0.01354 -0.00999 0.00465 37 3PX -0.00183 0.00188 0.00004 0.00008 0.00116 38 3PY 0.00117 -0.00346 -0.00341 -0.00119 0.00149 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00040 0.00040 -0.00645 -0.00644 0.00053 41 4YY -0.00021 0.00025 -0.00651 -0.00655 0.00060 42 4ZZ -0.00028 0.00029 -0.00662 -0.00676 0.00061 43 4XY 0.00010 -0.00009 0.00010 0.00012 -0.00001 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 0.01203 0.01236 -0.69827 0.69767 -0.07723 47 2S 0.00038 0.00023 -0.03497 0.03463 -0.00432 48 2PX 0.00015 0.00007 0.00014 -0.00008 -0.00021 49 2PY 0.00016 0.00005 0.00014 -0.00005 0.00021 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00283 0.00695 0.01354 -0.00999 0.00465 52 3PX -0.00183 -0.00188 -0.00004 0.00008 0.00116 53 3PY -0.00117 -0.00346 -0.00341 0.00119 -0.00149 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00040 -0.00040 0.00645 -0.00644 0.00053 56 4YY -0.00021 -0.00025 0.00651 -0.00655 0.00060 57 4ZZ -0.00028 -0.00029 0.00662 -0.00676 0.00061 58 4XY -0.00010 -0.00009 0.00010 -0.00012 0.00001 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 H 1S -0.00003 -0.00010 -0.00004 -0.00004 -0.00031 62 2S 0.00008 -0.00068 -0.00078 0.00041 0.00120 63 6 H 1S -0.00003 0.00010 0.00004 -0.00004 -0.00031 64 2S 0.00008 0.00068 0.00078 0.00041 0.00120 65 7 H 1S -0.00005 -0.00002 -0.00033 -0.00026 0.00002 66 2S 0.00038 -0.00065 0.00064 0.00123 0.00016 67 8 H 1S -0.00005 0.00002 0.00033 -0.00026 0.00002 68 2S 0.00038 0.00065 -0.00064 0.00123 0.00016 69 9 C 1S 0.70198 0.70224 0.01260 -0.01217 0.00108 70 2S 0.03519 0.03601 0.00098 -0.00076 0.00000 71 2PX 0.00001 0.00000 0.00015 -0.00020 -0.00004 72 2PY 0.00007 -0.00004 0.00007 0.00001 -0.00002 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S -0.01052 -0.02091 -0.00560 0.00236 -0.00041 75 3PX -0.00068 -0.00215 -0.00261 0.00130 -0.00025 76 3PY -0.00126 0.00261 0.00082 0.00020 0.00007 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XX -0.00646 -0.00622 0.00015 -0.00014 0.00003 79 4YY -0.00669 -0.00601 0.00006 -0.00005 0.00001 80 4ZZ -0.00634 -0.00604 -0.00002 0.00002 -0.00005 81 4XY -0.00003 0.00004 0.00017 -0.00015 0.00003 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S -0.00008 0.00028 0.00019 -0.00008 0.00002 85 2S 0.00194 0.00205 -0.00043 0.00024 -0.00003 86 11 H 1S -0.00008 0.00028 0.00019 -0.00008 0.00002 87 2S 0.00194 0.00205 -0.00043 0.00024 -0.00003 88 12 C 1S 0.70199 -0.70224 -0.01261 -0.01217 0.00108 89 2S 0.03519 -0.03601 -0.00098 -0.00076 0.00000 90 2PX 0.00001 0.00000 -0.00015 -0.00020 -0.00004 91 2PY -0.00007 -0.00004 0.00007 -0.00001 0.00002 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.01052 0.02091 0.00560 0.00236 -0.00041 94 3PX -0.00068 0.00215 0.00261 0.00130 -0.00025 95 3PY 0.00126 0.00261 0.00082 -0.00020 -0.00007 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XX -0.00646 0.00622 -0.00015 -0.00014 0.00003 98 4YY -0.00669 0.00601 -0.00006 -0.00005 0.00001 99 4ZZ -0.00634 0.00604 0.00002 0.00002 -0.00005 100 4XY 0.00003 0.00004 0.00017 0.00015 -0.00003 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.69855 -0.09603 -0.07121 0.10430 -0.08068 17 2S 0.03533 0.18330 0.14148 -0.20371 0.16364 18 2PX -0.00018 -0.05290 -0.06219 0.00034 -0.01409 19 2PY 0.00030 0.01967 -0.08321 -0.03724 -0.10049 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01847 0.12104 0.09040 -0.14604 0.12213 22 3PX 0.00453 -0.00455 0.01092 -0.00975 0.02517 23 3PY -0.00335 0.00350 -0.02151 -0.00713 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0.00005 0.00000 0.00041 104 2S 0.00007 -0.00003 0.00024 0.00041 0.00377 105 14 H 1S 0.00002 0.00000 0.00005 -0.00005 -0.00184 106 2S 0.00007 -0.00003 0.00024 -0.00184 -0.00805 86 87 88 89 90 86 11 H 1S 0.21501 87 2S 0.11336 0.15593 88 12 C 1S 0.00000 0.00011 2.05040 89 2S -0.00012 -0.00196 -0.01159 0.30559 90 2PX -0.00003 -0.00029 0.00000 0.00000 0.39564 91 2PY -0.00033 -0.00488 0.00000 0.00000 0.00000 92 2PZ -0.00012 -0.00159 0.00000 0.00000 0.00000 93 3S -0.00156 -0.00425 -0.03435 0.22595 0.00000 94 3PX -0.00056 -0.00118 0.00000 0.00000 0.11102 95 3PY -0.00208 -0.00746 0.00000 0.00000 0.00000 96 3PZ -0.00111 -0.00381 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00012 -0.00131 -0.00248 0.00000 98 4YY 0.00002 -0.00007 -0.00124 -0.00352 0.00000 99 4ZZ 0.00000 0.00002 -0.00143 0.00026 0.00000 100 4XY 0.00002 0.00007 0.00000 0.00000 0.00000 101 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 102 4YZ 0.00005 0.00024 0.00000 0.00000 0.00000 103 13 H 1S -0.00005 -0.00184 -0.00163 0.02718 0.02459 104 2S -0.00184 -0.00805 -0.00057 0.01046 0.01526 105 14 H 1S 0.00000 0.00041 -0.00163 0.02718 0.02460 106 2S 0.00041 0.00376 -0.00057 0.01046 0.01526 91 92 93 94 95 91 2PY 0.38110 92 2PZ 0.00000 0.40718 93 3S 0.00000 0.00000 0.28416 94 3PX 0.00000 0.00000 0.00000 0.09939 95 3PY 0.09757 0.00000 0.00000 0.00000 0.08138 96 3PZ 0.00000 0.10373 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00069 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00273 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00004 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.01028 0.06227 0.02906 0.01772 0.00732 104 2S 0.00625 0.04159 0.00359 0.01688 0.00693 105 14 H 1S 0.01029 0.06225 0.02906 0.01773 0.00732 106 2S 0.00625 0.04158 0.00360 0.01689 0.00693 96 97 98 99 100 96 3PZ 0.08222 97 4XX 0.00000 0.00083 98 4YY 0.00000 -0.00010 0.00119 99 4ZZ 0.00000 0.00000 -0.00012 0.00100 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00098 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.03985 -0.00030 -0.00085 0.00244 0.00061 104 2S 0.04177 -0.00024 -0.00141 0.00242 0.00012 105 14 H 1S 0.03984 -0.00030 -0.00085 0.00244 0.00061 106 2S 0.04175 -0.00024 -0.00141 0.00241 0.00012 101 102 103 104 105 101 4XZ 0.00146 102 4YZ 0.00000 0.00094 103 13 H 1S 0.00272 0.00134 0.21501 104 2S 0.00067 0.00031 0.11336 0.15593 105 14 H 1S 0.00272 0.00134 -0.00048 -0.00814 0.21501 106 2S 0.00067 0.00031 -0.00814 -0.02553 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 1.99185 17 2S 0.70808 18 2PX 0.76219 19 2PY 0.73487 20 2PZ 0.57587 21 3S 0.50150 22 3PX 0.20033 23 3PY 0.19620 24 3PZ 0.43843 25 4XX 0.01044 26 4YY 0.00237 27 4ZZ -0.02428 28 4XY 0.01244 29 4XZ 0.00333 30 4YZ 0.00527 31 3 C 1S 1.99188 32 2S 0.70784 33 2PX 0.74703 34 2PY 0.73911 35 2PZ 0.56361 36 3S 0.52741 37 3PX 0.17487 38 3PY 0.22759 39 3PZ 0.42454 40 4XX 0.00093 41 4YY 0.01433 42 4ZZ -0.02442 43 4XY 0.00942 44 4XZ 0.00710 45 4YZ 0.00148 46 4 C 1S 1.99188 47 2S 0.70784 48 2PX 0.74703 49 2PY 0.73911 50 2PZ 0.56361 51 3S 0.52741 52 3PX 0.17487 53 3PY 0.22759 54 3PZ 0.42454 55 4XX 0.00093 56 4YY 0.01433 57 4ZZ -0.02442 58 4XY 0.00942 59 4XZ 0.00710 60 4YZ 0.00148 61 5 H 1S 0.53395 62 2S 0.34555 63 6 H 1S 0.53395 64 2S 0.34555 65 7 H 1S 0.53301 66 2S 0.34461 67 8 H 1S 0.53301 68 2S 0.34461 69 9 C 1S 1.99212 70 2S 0.67981 71 2PX 0.70612 72 2PY 0.68441 73 2PZ 0.71783 74 3S 0.59444 75 3PX 0.30700 76 3PY 0.26746 77 3PZ 0.33344 78 4XX -0.00144 79 4YY -0.00185 80 4ZZ 0.00441 81 4XY 0.00823 82 4XZ 0.01058 83 4YZ 0.00688 84 10 H 1S 0.52890 85 2S 0.32201 86 11 H 1S 0.52890 87 2S 0.32201 88 12 C 1S 1.99212 89 2S 0.67981 90 2PX 0.70612 91 2PY 0.68441 92 2PZ 0.71783 93 3S 0.59444 94 3PX 0.30700 95 3PY 0.26746 96 3PZ 0.33344 97 4XX -0.00144 98 4YY -0.00185 99 4ZZ 0.00441 100 4XY 0.00823 101 4XZ 0.01058 102 4YZ 0.00688 103 13 H 1S 0.52890 104 2S 0.32201 105 14 H 1S 0.52890 106 2S 0.32201 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826969 0.418838 -0.030216 0.677132 0.362070 -0.049076 2 C 0.418838 4.826969 0.677132 -0.030216 -0.049076 0.362070 3 C -0.030216 0.677132 4.899041 -0.029682 0.006266 -0.051083 4 C 0.677132 -0.030216 -0.029682 4.899041 -0.051083 0.006266 5 H 0.362070 -0.049076 0.006266 -0.051083 0.619946 -0.005896 6 H -0.049076 0.362070 -0.051083 0.006266 -0.005896 0.619946 7 H 0.005726 -0.036252 0.359981 0.000067 -0.000156 -0.008819 8 H -0.036252 0.005726 0.000067 0.359981 -0.008819 -0.000156 9 C -0.023987 -0.032058 -0.026124 0.371688 0.006708 -0.000127 10 H -0.001534 0.001410 0.001559 -0.033733 -0.000179 0.000012 11 H -0.001531 0.001409 0.001560 -0.033730 -0.000179 0.000012 12 C -0.032058 -0.023987 0.371688 -0.026124 -0.000127 0.006708 13 H 0.001410 -0.001534 -0.033733 0.001559 0.000012 -0.000179 14 H 0.001409 -0.001531 -0.033730 0.001560 0.000012 -0.000179 7 8 9 10 11 12 1 C 0.005726 -0.036252 -0.023987 -0.001534 -0.001531 -0.032058 2 C -0.036252 0.005726 -0.032058 0.001410 0.001409 -0.023987 3 C 0.359981 0.000067 -0.026124 0.001559 0.001560 0.371688 4 C 0.000067 0.359981 0.371688 -0.033733 -0.033730 -0.026124 5 H -0.000156 -0.008819 0.006708 -0.000179 -0.000179 -0.000127 6 H -0.008819 -0.000156 -0.000127 0.000012 0.000012 0.006708 7 H 0.608617 0.000008 0.004236 -0.000126 -0.000126 -0.054511 8 H 0.000008 0.608617 -0.054511 -0.000515 -0.000517 0.004236 9 C 0.004236 -0.054511 5.051475 0.366624 0.366625 0.340490 10 H -0.000126 -0.000515 0.366624 0.597648 -0.042279 -0.030795 11 H -0.000126 -0.000517 0.366625 -0.042279 0.597646 -0.030794 12 C -0.054511 0.004236 0.340490 -0.030795 -0.030794 5.051475 13 H -0.000515 -0.000126 -0.030794 0.004594 -0.011782 0.366624 14 H -0.000517 -0.000126 -0.030794 -0.011782 0.004592 0.366625 13 14 1 C 0.001410 0.001409 2 C -0.001534 -0.001531 3 C -0.033733 -0.033730 4 C 0.001559 0.001560 5 H 0.000012 0.000012 6 H -0.000179 -0.000179 7 H -0.000515 -0.000517 8 H -0.000126 -0.000126 9 C -0.030794 -0.030794 10 H 0.004594 -0.011782 11 H -0.011782 0.004592 12 C 0.366624 0.366625 13 H 0.597648 -0.042279 14 H -0.042279 0.597647 Mulliken charges: 1 1 C -0.118899 2 C -0.118899 3 C -0.112727 4 C -0.112727 5 H 0.120501 6 H 0.120501 7 H 0.122386 8 H 0.122386 9 C -0.309450 10 H 0.149096 11 H 0.149093 12 C -0.309450 13 H 0.149096 14 H 0.149093 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001602 2 C 0.001602 3 C 0.009659 4 C 0.009659 9 C -0.011261 12 C -0.011261 Electronic spatial extent (au): = 519.9651 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= -38.5449 XY= 0.0000 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5926 YY= 1.2287 ZZ= -2.8213 XY= 0.0000 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0795 YYY= 0.0000 ZZZ= 0.0002 XYY= -0.1030 XXY= 0.0000 XXZ= -0.0002 XZZ= -3.7756 YZZ= 0.0000 YYZ= -0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6036 YYYY= -307.5753 ZZZZ= -53.1017 XXXY= 0.0000 XXXZ= 0.0021 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.0022 ZZZY= 0.0019 XXYY= -106.5959 XXZZ= -64.2163 YYZZ= -67.0450 XXYZ= -0.0006 YYXZ= 0.0006 ZZXY= 0.0000 N-N= 2.170782865887D+02 E-N=-9.739506651706D+02 KE= 2.310633799209D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187425 15.882116 2 O -10.187253 15.888815 3 O -10.180471 15.880239 4 O -10.180467 15.879034 5 O -10.176635 15.877954 6 O -10.176318 15.885932 7 O -0.825392 1.428378 8 O -0.736149 1.561362 9 O -0.735116 1.467532 10 O -0.616656 1.435272 11 O -0.583091 1.399942 12 O -0.497591 0.935224 13 O -0.468202 1.324060 14 O -0.449572 0.884062 15 O -0.418354 1.384677 16 O -0.407411 1.218535 17 O -0.381265 1.214132 18 O -0.362136 1.032371 19 O -0.327089 1.387514 20 O -0.316823 1.351919 21 O -0.301900 1.013800 22 O -0.201044 1.198819 23 V -0.015117 1.257392 24 V 0.091421 0.895348 25 V 0.107895 1.482297 26 V 0.127171 0.908771 27 V 0.132339 0.882098 28 V 0.146595 0.970785 29 V 0.166295 1.353852 30 V 0.169296 1.339065 31 V 0.196708 1.194803 32 V 0.230460 1.057731 33 V 0.234838 1.409215 34 V 0.251805 1.369615 35 V 0.272250 1.724101 36 V 0.344093 1.425061 37 V 0.452153 2.166098 38 V 0.487733 1.519975 39 V 0.518491 1.877958 40 V 0.535712 1.929943 41 V 0.540848 1.803321 42 V 0.584979 2.115236 43 V 0.594513 2.004261 44 V 0.614551 2.084659 45 V 0.630372 1.840959 46 V 0.636704 2.066440 47 V 0.644592 2.377474 48 V 0.666918 2.213613 49 V 0.686791 2.443372 50 V 0.709663 2.289667 51 V 0.712703 1.998548 52 V 0.768841 2.537080 53 V 0.848847 2.544377 54 V 0.850936 2.696932 55 V 0.861733 2.664445 56 V 0.877870 2.617101 57 V 0.881928 2.688731 58 V 0.911924 2.476307 59 V 0.925317 2.590056 60 V 0.934844 1.939518 61 V 0.938300 2.494301 62 V 0.951109 2.709092 63 V 0.972229 2.597753 64 V 1.070701 2.235155 65 V 1.125963 2.252135 66 V 1.183464 2.301771 67 V 1.213021 2.219602 68 V 1.273989 2.393958 69 V 1.341225 2.414648 70 V 1.468078 2.616408 71 V 1.476293 2.516277 72 V 1.508153 2.647017 73 V 1.516573 2.703438 74 V 1.690954 2.897644 75 V 1.703294 3.039740 76 V 1.820046 2.932563 77 V 1.843277 3.110749 78 V 1.877731 3.078929 79 V 1.893135 3.224089 80 V 1.906503 3.321908 81 V 2.004722 3.210351 82 V 2.006558 3.479969 83 V 2.013105 3.487355 84 V 2.117682 3.597247 85 V 2.148319 3.376495 86 V 2.203034 3.503176 87 V 2.216185 3.576846 88 V 2.231647 3.419991 89 V 2.335581 3.576143 90 V 2.351569 3.684911 91 V 2.442784 3.823127 92 V 2.491196 3.863909 93 V 2.545383 4.212152 94 V 2.592231 3.856960 95 V 2.637849 4.196152 96 V 2.663517 4.634926 97 V 2.690628 4.155817 98 V 2.720732 4.445140 99 V 2.981081 4.835528 100 V 3.220424 5.016754 101 V 4.078525 10.146365 102 V 4.162740 10.185576 103 V 4.175241 10.198837 104 V 4.346841 10.157132 105 V 4.403412 10.282271 106 V 4.667726 10.519855 Total kinetic energy from orbitals= 2.310633799209D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RB3LYP|6-31G(d)|C6H8|APS315|01-Mar -2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral= grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,1.27982070 76,0.7336427742,-0.0000489726|C,1.2798471363,-0.7335962914,0.000014460 4|C,0.135743215,-1.4303376585,0.0000252578|C,0.13569168,1.430342943,-0 .0000361629|H,2.2372860204,1.2494314643,-0.0001042148|H,2.2373310289,- 1.2493504891,0.0000375349|H,0.1549305847,-2.5188556203,0.0000473795|H, 0.1548399101,2.5188615962,-0.0000767311|C,-1.2282605842,0.7802257842,0 .000070986|H,-1.7879932671,1.1524338593,0.8700188806|H,-1.7881948383,1 .152540469,-0.8696993893|C,-1.2282325015,-0.7802695649,-0.0000278344|H ,-1.7879921069,-1.152501978,-0.8699477337|H,-1.788112985,-1.1526002882 ,0.8697705396||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4158793|RMSD =3.597e-009|RMSF=6.526e-005|Dipole=-0.2156119,-0.0000039,0.000003|Quad rupole=1.1840397,0.9135416,-2.0975812,0.0000049,-0.000054,-0.0000679|P G=C01 [X(C6H8)]||@ ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 1 minutes 51.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 10:38:19 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Reagents\Cyclohexadiene(2).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2798207076,0.7336427742,-0.0000489726 C,0,1.2798471363,-0.7335962914,0.0000144604 C,0,0.135743215,-1.4303376585,0.0000252578 C,0,0.13569168,1.430342943,-0.0000361629 H,0,2.2372860204,1.2494314643,-0.0001042148 H,0,2.2373310289,-1.2493504891,0.0000375349 H,0,0.1549305847,-2.5188556203,0.0000473795 H,0,0.1548399101,2.5188615962,-0.0000767311 C,0,-1.2282605842,0.7802257842,0.000070986 H,0,-1.7879932671,1.1524338593,0.8700188806 H,0,-1.7881948383,1.152540469,-0.8696993893 C,0,-1.2282325015,-0.7802695649,-0.0000278344 H,0,-1.7879921069,-1.152501978,-0.8699477337 H,0,-1.788112985,-1.1526002882,0.8697705396 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3396 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0876 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3396 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0876 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0887 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.511 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0887 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.511 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0994 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0994 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5605 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0994 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0994 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.3397 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.3104 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3499 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.3397 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 118.3104 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.3499 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.3309 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 123.1769 calculate D2E/DX2 analytically ! ! A9 A(7,3,12) 116.4922 calculate D2E/DX2 analytically ! ! A10 A(1,4,8) 120.3309 calculate D2E/DX2 analytically ! ! A11 A(1,4,9) 123.1769 calculate D2E/DX2 analytically ! ! A12 A(8,4,9) 116.4922 calculate D2E/DX2 analytically ! ! A13 A(4,9,10) 108.2993 calculate D2E/DX2 analytically ! ! A14 A(4,9,11) 108.3 calculate D2E/DX2 analytically ! ! A15 A(4,9,12) 115.4834 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 104.6 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.7928 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.7926 calculate D2E/DX2 analytically ! ! A19 A(3,12,9) 115.4834 calculate D2E/DX2 analytically ! ! A20 A(3,12,13) 108.2994 calculate D2E/DX2 analytically ! ! A21 A(3,12,14) 108.2998 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.793 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.7924 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 104.6 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0031 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -179.9978 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -179.9971 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.002 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 179.9996 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) 0.0013 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) -0.0003 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) -179.9986 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,7) 179.9985 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 0.0001 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,7) -0.0006 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,12) -179.999 calculate D2E/DX2 analytically ! ! D13 D(2,3,12,9) -0.0068 calculate D2E/DX2 analytically ! ! D14 D(2,3,12,13) 123.547 calculate D2E/DX2 analytically ! ! D15 D(2,3,12,14) -123.5602 calculate D2E/DX2 analytically ! ! D16 D(7,3,12,9) 179.9947 calculate D2E/DX2 analytically ! ! D17 D(7,3,12,13) -56.4514 calculate D2E/DX2 analytically ! ! D18 D(7,3,12,14) 56.4414 calculate D2E/DX2 analytically ! ! D19 D(1,4,9,10) 123.5455 calculate D2E/DX2 analytically ! ! D20 D(1,4,9,11) -123.5617 calculate D2E/DX2 analytically ! ! D21 D(1,4,9,12) -0.008 calculate D2E/DX2 analytically ! ! D22 D(8,4,9,10) -56.4529 calculate D2E/DX2 analytically ! ! D23 D(8,4,9,11) 56.4399 calculate D2E/DX2 analytically ! ! D24 D(8,4,9,12) 179.9937 calculate D2E/DX2 analytically ! ! D25 D(4,9,12,3) 0.0102 calculate D2E/DX2 analytically ! ! D26 D(4,9,12,13) -122.7545 calculate D2E/DX2 analytically ! ! D27 D(4,9,12,14) 122.7748 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,3) -122.754 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 114.4813 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 0.0106 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,3) 122.7753 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 0.0106 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -114.4601 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 1.279821 0.733643 -0.000049 2 6 0 1.279847 -0.733596 0.000014 3 6 0 0.135743 -1.430338 0.000025 4 6 0 0.135692 1.430343 -0.000036 5 1 0 2.237286 1.249431 -0.000104 6 1 0 2.237331 -1.249350 0.000038 7 1 0 0.154931 -2.518856 0.000047 8 1 0 0.154840 2.518862 -0.000077 9 6 0 -1.228261 0.780226 0.000071 10 1 0 -1.787993 1.152434 0.870019 11 1 0 -1.788195 1.152540 -0.869699 12 6 0 -1.228233 -0.780270 -0.000028 13 1 0 -1.787992 -1.152502 -0.869948 14 1 0 -1.788113 -1.152600 0.869771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467239 0.000000 3 C 2.447800 1.339560 0.000000 4 C 1.339561 2.447800 2.860681 0.000000 5 H 1.087556 2.202065 3.405531 2.109367 0.000000 6 H 2.202065 1.087556 2.109367 3.405532 2.498782 7 H 3.441529 2.110116 1.088687 3.949245 4.305368 8 H 2.110116 3.441529 3.949245 1.088687 2.438859 9 C 2.508514 2.929550 2.597517 1.510966 3.497166 10 H 3.216191 3.704816 3.335920 2.129505 4.119393 11 H 3.216285 3.704969 3.336048 2.129513 4.119476 12 C 2.929550 2.508514 1.510966 2.597517 4.016155 13 H 3.704827 3.216202 2.129508 3.335925 4.767471 14 H 3.704958 3.216274 2.129511 3.336043 4.767628 6 7 8 9 10 6 H 0.000000 7 H 2.438859 0.000000 8 H 4.305368 5.037717 0.000000 9 C 4.016156 3.577311 2.221671 0.000000 10 H 4.767460 4.243839 2.529583 1.099386 0.000000 11 H 4.767639 4.243978 2.529518 1.099384 1.739718 12 C 3.497166 2.221671 3.577311 1.560495 2.192181 13 H 4.119403 2.529578 4.243841 2.192184 2.887943 14 H 4.119465 2.529524 4.243976 2.192174 2.305034 11 12 13 14 11 H 0.000000 12 C 2.192177 0.000000 13 H 2.305042 1.099385 0.000000 14 H 2.887807 1.099384 1.739718 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 1.282566 0.733620 -0.000050 2 6 0 1.282567 -0.733619 0.000014 3 6 0 0.138451 -1.430340 0.000025 4 6 0 0.138450 1.430340 -0.000037 5 1 0 2.240041 1.249392 -0.000105 6 1 0 2.240042 -1.249390 0.000037 7 1 0 0.157619 -2.518859 0.000047 8 1 0 0.157617 2.518859 -0.000077 9 6 0 -1.225514 0.780247 0.000070 10 1 0 -1.785240 1.152465 0.870018 11 1 0 -1.785442 1.152572 -0.869700 12 6 0 -1.225513 -0.780248 -0.000029 13 1 0 -1.785279 -1.152471 -0.869948 14 1 0 -1.785400 -1.152569 0.869770 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053069 4.9556168 2.5673425 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.423699416164 1.386341070403 -0.000093948012 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 2.423699416164 1.386341070403 -0.000093948012 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 2.423699416164 1.386341070403 -0.000093948012 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.423699416164 1.386341070403 -0.000093948012 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.423700677268 -1.386338935569 0.000025923086 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.423700677268 -1.386338935569 0.000025923086 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.423700677268 -1.386338935569 0.000025923086 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.423700677268 -1.386338935569 0.000025923086 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.261634481422 -2.702951343942 0.000046327146 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.261634481422 -2.702951343942 0.000046327146 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.261634481422 -2.702951343942 0.000046327146 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.261634481422 -2.702951343942 0.000046327146 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.261632009847 2.702951547269 -0.000069741161 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 0.261632009847 2.702951547269 -0.000069741161 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 0.261632009847 2.702951547269 -0.000069741161 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.261632009847 2.702951547269 -0.000069741161 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 4.233063752510 2.361008668930 -0.000198340627 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 4.233063752510 2.361008668930 -0.000198340627 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 4.233065898273 -2.361004889549 0.000069527560 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 4.233065898273 -2.361004889549 0.000069527560 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 0.297857238956 -4.759952818787 0.000088131172 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 0.297857238956 -4.759952818787 0.000088131172 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 0.297853036865 4.759953056888 -0.000146404004 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 0.297853036865 4.759953056888 -0.000146404004 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -2.315885797876 1.474453418205 0.000132740877 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -2.315885797876 1.474453418205 0.000132740877 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -2.315885797876 1.474453418205 0.000132740877 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -2.315885797876 1.474453418205 0.000132740877 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -3.373614926544 2.177843315968 1.644096011604 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -3.373614926544 2.177843315968 1.644096011604 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -3.373995837260 2.178044785858 -1.643495066825 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -3.373995837260 2.178044785858 -1.643495066825 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -2.315884505577 -1.474455423777 -0.000054002638 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 C12 Shell 34 SP 3 bf 89 - 92 -2.315884505577 -1.474455423777 -0.000054002638 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 C12 Shell 35 SP 1 bf 93 - 96 -2.315884505577 -1.474455423777 -0.000054002638 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -2.315884505577 -1.474455423777 -0.000054002638 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.373689210187 -2.177854169668 -1.643964369765 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 -3.373689210187 -2.177854169668 -1.643964369765 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.373917640100 -2.178039945179 1.643626715101 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 -3.373917640100 -2.178039945179 1.643626715101 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 217.0782865887 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Reagents\Cyclohexadiene(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.415879301 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= 2.89D-14 2.96D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-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 0.25181 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 0.93484 0.93830 0.95111 Alpha virt. eigenvalues -- 0.97223 1.07070 1.12596 1.18346 1.21302 Alpha virt. eigenvalues -- 1.27399 1.34122 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 2.44278 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 4.66773 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 -0.07099 0.07688 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 0.00023 -0.00062 0.07103 0.07685 0.69767 17 2S -0.00011 -0.00025 0.00300 0.00334 0.03464 18 2PX 0.00011 -0.00002 0.00024 0.00026 -0.00008 19 2PY -0.00001 -0.00004 0.00017 0.00005 -0.00008 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00035 0.00443 0.00617 0.00247 -0.00808 22 3PX -0.00009 -0.00221 -0.00359 -0.00148 0.00119 23 3PY -0.00035 0.00207 0.00051 -0.00028 0.00072 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00002 -0.00004 -0.00085 -0.00090 -0.00658 26 4YY 0.00002 -0.00002 -0.00087 -0.00092 -0.00687 27 4ZZ -0.00009 -0.00006 -0.00083 -0.00088 -0.00683 28 4XY 0.00004 -0.00001 -0.00001 -0.00006 0.00006 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 0.01203 -0.01236 0.69849 0.69745 -0.07723 32 2S 0.00038 -0.00023 0.03498 0.03462 -0.00432 33 2PX 0.00015 -0.00007 -0.00014 -0.00008 -0.00021 34 2PY -0.00016 0.00005 0.00014 0.00005 -0.00021 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00283 -0.00695 -0.01355 -0.00999 0.00465 37 3PX -0.00183 0.00188 0.00004 0.00008 0.00116 38 3PY 0.00117 -0.00346 -0.00341 -0.00119 0.00149 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00040 0.00040 -0.00645 -0.00644 0.00053 41 4YY -0.00021 0.00025 -0.00651 -0.00655 0.00060 42 4ZZ -0.00028 0.00029 -0.00662 -0.00676 0.00061 43 4XY 0.00010 -0.00009 0.00010 0.00012 -0.00001 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 0.01203 0.01236 -0.69813 0.69781 -0.07723 47 2S 0.00038 0.00023 -0.03496 0.03464 -0.00432 48 2PX 0.00015 0.00007 0.00014 -0.00008 -0.00021 49 2PY 0.00016 0.00005 0.00014 -0.00005 0.00021 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00283 0.00695 0.01354 -0.00999 0.00465 52 3PX -0.00183 -0.00188 -0.00004 0.00008 0.00116 53 3PY -0.00117 -0.00346 -0.00341 0.00119 -0.00149 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00040 -0.00040 0.00645 -0.00644 0.00053 56 4YY -0.00021 -0.00025 0.00650 -0.00655 0.00060 57 4ZZ -0.00028 -0.00029 0.00662 -0.00676 0.00061 58 4XY -0.00010 -0.00009 0.00010 -0.00012 0.00001 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 H 1S -0.00003 -0.00010 -0.00004 -0.00004 -0.00031 62 2S 0.00008 -0.00068 -0.00078 0.00041 0.00120 63 6 H 1S -0.00003 0.00010 0.00004 -0.00004 -0.00031 64 2S 0.00008 0.00068 0.00078 0.00041 0.00120 65 7 H 1S -0.00005 -0.00002 -0.00033 -0.00026 0.00002 66 2S 0.00038 -0.00065 0.00064 0.00123 0.00016 67 8 H 1S -0.00005 0.00002 0.00033 -0.00026 0.00002 68 2S 0.00038 0.00065 -0.00064 0.00123 0.00016 69 9 C 1S 0.70198 0.70224 0.01260 -0.01217 0.00108 70 2S 0.03519 0.03601 0.00097 -0.00076 0.00000 71 2PX 0.00001 0.00000 0.00014 -0.00020 -0.00004 72 2PY 0.00007 -0.00004 0.00007 0.00001 -0.00002 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S -0.01052 -0.02091 -0.00560 0.00236 -0.00041 75 3PX -0.00068 -0.00215 -0.00261 0.00130 -0.00025 76 3PY -0.00126 0.00261 0.00082 0.00020 0.00007 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XX -0.00646 -0.00622 0.00015 -0.00014 0.00003 79 4YY -0.00669 -0.00601 0.00006 -0.00005 0.00001 80 4ZZ -0.00634 -0.00604 -0.00002 0.00002 -0.00005 81 4XY -0.00003 0.00004 0.00017 -0.00015 0.00003 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S -0.00008 0.00028 0.00019 -0.00008 0.00002 85 2S 0.00194 0.00205 -0.00043 0.00024 -0.00003 86 11 H 1S -0.00008 0.00028 0.00019 -0.00008 0.00002 87 2S 0.00194 0.00205 -0.00043 0.00024 -0.00003 88 12 C 1S 0.70199 -0.70224 -0.01261 -0.01216 0.00108 89 2S 0.03519 -0.03601 -0.00098 -0.00076 0.00000 90 2PX 0.00001 0.00000 -0.00015 -0.00020 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-0.02957 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00628 0.00270 0.00638 0.00123 0.00359 26 4YY -0.00609 0.00326 -0.00684 -0.00546 -0.00708 27 4ZZ -0.00653 -0.01062 -0.00649 0.01063 -0.00673 28 4XY 0.00016 0.00051 0.00488 0.00103 -0.00020 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 -0.07143 -0.09402 -0.12609 0.01439 -0.01789 32 2S -0.00411 0.17916 0.24548 -0.02795 0.03579 33 2PX -0.00013 0.01100 0.01661 -0.11132 0.17697 34 2PY -0.00016 0.05180 0.01813 -0.01322 0.00999 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00890 0.11651 0.19448 -0.02414 0.04116 37 3PX 0.00106 -0.00256 -0.00176 -0.02117 0.04355 38 3PY 0.00379 0.00277 -0.00239 -0.00572 0.00378 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00035 0.00360 0.00328 0.00273 -0.00295 41 4YY 0.00046 0.00194 0.00077 -0.00042 0.00050 42 4ZZ 0.00054 -0.01024 -0.01242 0.00160 -0.00156 43 4XY -0.00004 0.00085 0.00105 -0.00939 0.00809 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 0.07143 -0.09402 0.12609 0.01439 0.01789 47 2S 0.00411 0.17916 -0.24548 -0.02795 -0.03579 48 2PX 0.00013 0.01100 -0.01661 -0.11132 -0.17697 49 2PY -0.00016 -0.05180 0.01813 0.01322 0.00999 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 51 3S -0.00890 0.11651 -0.19448 -0.02415 -0.04116 52 3PX -0.00106 -0.00256 0.00176 -0.02117 -0.04355 53 3PY 0.00379 -0.00277 -0.00239 0.00572 0.00378 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00035 0.00360 -0.00328 0.00273 0.00295 56 4YY -0.00046 0.00194 -0.00077 -0.00042 -0.00050 57 4ZZ -0.00054 -0.01024 0.01242 0.00160 0.00156 58 4XY -0.00004 -0.00085 0.00105 0.00939 0.00809 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 H 1S 0.00033 0.03852 -0.04042 -0.06187 -0.07662 62 2S -0.00024 0.00447 -0.00165 -0.01350 -0.02236 63 6 H 1S -0.00033 0.03852 0.04042 -0.06187 0.07662 64 2S 0.00024 0.00447 0.00165 -0.01350 0.02236 65 7 H 1S 0.00008 0.03848 0.07594 -0.00524 0.01031 66 2S 0.00049 0.00398 0.01658 -0.00253 0.00345 67 8 H 1S -0.00008 0.03848 -0.07594 -0.00525 -0.01031 68 2S -0.00049 0.00398 -0.01658 -0.00253 -0.00345 69 9 C 1S -0.00076 -0.08722 0.06565 -0.11159 -0.10017 70 2S -0.00031 0.16339 -0.12658 0.21645 0.20293 71 2PX 0.00006 0.03540 -0.04269 -0.02613 -0.02253 72 2PY 0.00002 -0.01684 -0.06509 -0.03608 0.10336 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 74 3S 0.00385 0.12807 -0.11041 0.18490 0.19287 75 3PX 0.00140 0.00580 -0.00556 -0.01100 -0.01572 76 3PY -0.00092 -0.00331 -0.01576 -0.00573 0.04172 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XX -0.00007 0.00198 -0.00601 -0.00559 -0.00088 79 4YY -0.00005 0.00171 0.00686 0.00408 -0.01064 80 4ZZ -0.00007 -0.00324 0.00040 0.00028 0.00531 81 4XY -0.00003 0.00056 -0.00383 -0.00152 -0.00255 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S -0.00011 0.04183 -0.04176 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0.00237 27 4ZZ -0.02428 28 4XY 0.01244 29 4XZ 0.00333 30 4YZ 0.00527 31 3 C 1S 1.99188 32 2S 0.70784 33 2PX 0.74703 34 2PY 0.73911 35 2PZ 0.56361 36 3S 0.52741 37 3PX 0.17487 38 3PY 0.22759 39 3PZ 0.42454 40 4XX 0.00093 41 4YY 0.01433 42 4ZZ -0.02442 43 4XY 0.00942 44 4XZ 0.00710 45 4YZ 0.00148 46 4 C 1S 1.99188 47 2S 0.70784 48 2PX 0.74703 49 2PY 0.73911 50 2PZ 0.56361 51 3S 0.52741 52 3PX 0.17487 53 3PY 0.22759 54 3PZ 0.42454 55 4XX 0.00093 56 4YY 0.01433 57 4ZZ -0.02442 58 4XY 0.00942 59 4XZ 0.00710 60 4YZ 0.00148 61 5 H 1S 0.53395 62 2S 0.34555 63 6 H 1S 0.53395 64 2S 0.34555 65 7 H 1S 0.53301 66 2S 0.34461 67 8 H 1S 0.53301 68 2S 0.34461 69 9 C 1S 1.99212 70 2S 0.67981 71 2PX 0.70612 72 2PY 0.68441 73 2PZ 0.71783 74 3S 0.59444 75 3PX 0.30700 76 3PY 0.26746 77 3PZ 0.33344 78 4XX -0.00144 79 4YY -0.00185 80 4ZZ 0.00441 81 4XY 0.00823 82 4XZ 0.01058 83 4YZ 0.00688 84 10 H 1S 0.52890 85 2S 0.32201 86 11 H 1S 0.52890 87 2S 0.32201 88 12 C 1S 1.99212 89 2S 0.67981 90 2PX 0.70612 91 2PY 0.68441 92 2PZ 0.71783 93 3S 0.59444 94 3PX 0.30700 95 3PY 0.26746 96 3PZ 0.33344 97 4XX -0.00144 98 4YY -0.00185 99 4ZZ 0.00441 100 4XY 0.00823 101 4XZ 0.01058 102 4YZ 0.00688 103 13 H 1S 0.52890 104 2S 0.32201 105 14 H 1S 0.52890 106 2S 0.32201 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826968 0.418838 -0.030216 0.677132 0.362070 -0.049076 2 C 0.418838 4.826968 0.677132 -0.030216 -0.049076 0.362070 3 C -0.030216 0.677132 4.899041 -0.029682 0.006266 -0.051083 4 C 0.677132 -0.030216 -0.029682 4.899041 -0.051083 0.006266 5 H 0.362070 -0.049076 0.006266 -0.051083 0.619946 -0.005896 6 H -0.049076 0.362070 -0.051083 0.006266 -0.005896 0.619946 7 H 0.005726 -0.036252 0.359981 0.000067 -0.000156 -0.008819 8 H -0.036252 0.005726 0.000067 0.359981 -0.008819 -0.000156 9 C -0.023987 -0.032058 -0.026124 0.371688 0.006708 -0.000127 10 H -0.001534 0.001410 0.001559 -0.033733 -0.000179 0.000012 11 H -0.001531 0.001409 0.001560 -0.033730 -0.000179 0.000012 12 C -0.032058 -0.023987 0.371688 -0.026124 -0.000127 0.006708 13 H 0.001410 -0.001534 -0.033733 0.001559 0.000012 -0.000179 14 H 0.001409 -0.001531 -0.033730 0.001560 0.000012 -0.000179 7 8 9 10 11 12 1 C 0.005726 -0.036252 -0.023987 -0.001534 -0.001531 -0.032058 2 C -0.036252 0.005726 -0.032058 0.001410 0.001409 -0.023987 3 C 0.359981 0.000067 -0.026124 0.001559 0.001560 0.371688 4 C 0.000067 0.359981 0.371688 -0.033733 -0.033730 -0.026124 5 H -0.000156 -0.008819 0.006708 -0.000179 -0.000179 -0.000127 6 H -0.008819 -0.000156 -0.000127 0.000012 0.000012 0.006708 7 H 0.608617 0.000008 0.004236 -0.000126 -0.000126 -0.054511 8 H 0.000008 0.608617 -0.054511 -0.000515 -0.000517 0.004236 9 C 0.004236 -0.054511 5.051476 0.366624 0.366625 0.340490 10 H -0.000126 -0.000515 0.366624 0.597648 -0.042279 -0.030795 11 H -0.000126 -0.000517 0.366625 -0.042279 0.597646 -0.030794 12 C -0.054511 0.004236 0.340490 -0.030795 -0.030794 5.051476 13 H -0.000515 -0.000126 -0.030794 0.004594 -0.011782 0.366624 14 H -0.000517 -0.000126 -0.030794 -0.011782 0.004592 0.366625 13 14 1 C 0.001410 0.001409 2 C -0.001534 -0.001531 3 C -0.033733 -0.033730 4 C 0.001559 0.001560 5 H 0.000012 0.000012 6 H -0.000179 -0.000179 7 H -0.000515 -0.000517 8 H -0.000126 -0.000126 9 C -0.030794 -0.030794 10 H 0.004594 -0.011782 11 H -0.011782 0.004592 12 C 0.366624 0.366625 13 H 0.597648 -0.042279 14 H -0.042279 0.597647 Mulliken charges: 1 1 C -0.118899 2 C -0.118899 3 C -0.112727 4 C -0.112727 5 H 0.120501 6 H 0.120501 7 H 0.122386 8 H 0.122386 9 C -0.309450 10 H 0.149096 11 H 0.149093 12 C -0.309450 13 H 0.149096 14 H 0.149093 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001602 2 C 0.001602 3 C 0.009659 4 C 0.009659 9 C -0.011261 12 C -0.011261 APT charges: 1 1 C 0.006833 2 C 0.006833 3 C -0.011285 4 C -0.011285 5 H -0.000126 6 H -0.000126 7 H -0.010294 8 H -0.010294 9 C 0.086319 10 H -0.035726 11 H -0.035722 12 C 0.086319 13 H -0.035726 14 H -0.035722 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006708 2 C 0.006708 3 C -0.021579 4 C -0.021579 9 C 0.014871 12 C 0.014871 Electronic spatial extent (au): = 519.9651 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= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5926 YY= 1.2287 ZZ= -2.8213 XY= 0.0000 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0795 YYY= 0.0000 ZZZ= 0.0002 XYY= -0.1030 XXY= 0.0000 XXZ= -0.0002 XZZ= -3.7756 YZZ= 0.0000 YYZ= -0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6036 YYYY= -307.5753 ZZZZ= -53.1017 XXXY= 0.0000 XXXZ= 0.0021 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.0022 ZZZY= 0.0019 XXYY= -106.5959 XXZZ= -64.2163 YYZZ= -67.0450 XXYZ= -0.0006 YYXZ= 0.0006 ZZXY= 0.0000 N-N= 2.170782865887D+02 E-N=-9.739506653007D+02 KE= 2.310633799503D+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 15.885933 7 O -0.825392 1.428378 8 O -0.736149 1.561362 9 O -0.735116 1.467533 10 O -0.616656 1.435272 11 O -0.583091 1.399942 12 O -0.497591 0.935224 13 O -0.468202 1.324060 14 O -0.449573 0.884062 15 O -0.418354 1.384677 16 O -0.407411 1.218535 17 O -0.381265 1.214132 18 O -0.362136 1.032371 19 O -0.327089 1.387514 20 O -0.316824 1.351919 21 O -0.301900 1.013800 22 O -0.201044 1.198819 23 V -0.015117 1.257392 24 V 0.091421 0.895348 25 V 0.107895 1.482297 26 V 0.127171 0.908772 27 V 0.132339 0.882098 28 V 0.146595 0.970785 29 V 0.166295 1.353852 30 V 0.169296 1.339065 31 V 0.196708 1.194803 32 V 0.230460 1.057731 33 V 0.234838 1.409215 34 V 0.251805 1.369615 35 V 0.272250 1.724101 36 V 0.344093 1.425060 37 V 0.452153 2.166098 38 V 0.487733 1.519975 39 V 0.518491 1.877958 40 V 0.535712 1.929943 41 V 0.540848 1.803321 42 V 0.584979 2.115236 43 V 0.594513 2.004261 44 V 0.614551 2.084659 45 V 0.630372 1.840959 46 V 0.636704 2.066440 47 V 0.644592 2.377474 48 V 0.666918 2.213613 49 V 0.686791 2.443372 50 V 0.709663 2.289667 51 V 0.712703 1.998548 52 V 0.768841 2.537080 53 V 0.848847 2.544377 54 V 0.850936 2.696932 55 V 0.861733 2.664445 56 V 0.877870 2.617101 57 V 0.881928 2.688731 58 V 0.911924 2.476307 59 V 0.925317 2.590056 60 V 0.934844 1.939518 61 V 0.938300 2.494301 62 V 0.951109 2.709092 63 V 0.972229 2.597753 64 V 1.070701 2.235155 65 V 1.125963 2.252135 66 V 1.183464 2.301771 67 V 1.213021 2.219602 68 V 1.273989 2.393958 69 V 1.341225 2.414648 70 V 1.468078 2.616408 71 V 1.476293 2.516277 72 V 1.508153 2.647017 73 V 1.516573 2.703438 74 V 1.690954 2.897644 75 V 1.703294 3.039740 76 V 1.820046 2.932563 77 V 1.843277 3.110749 78 V 1.877731 3.078930 79 V 1.893135 3.224089 80 V 1.906503 3.321908 81 V 2.004722 3.210351 82 V 2.006558 3.479969 83 V 2.013105 3.487355 84 V 2.117682 3.597247 85 V 2.148319 3.376495 86 V 2.203034 3.503176 87 V 2.216185 3.576846 88 V 2.231647 3.419991 89 V 2.335581 3.576143 90 V 2.351569 3.684911 91 V 2.442784 3.823127 92 V 2.491196 3.863909 93 V 2.545383 4.212152 94 V 2.592231 3.856960 95 V 2.637849 4.196152 96 V 2.663517 4.634926 97 V 2.690628 4.155817 98 V 2.720732 4.445140 99 V 2.981081 4.835528 100 V 3.220424 5.016754 101 V 4.078525 10.146365 102 V 4.162740 10.185576 103 V 4.175241 10.198837 104 V 4.346841 10.157132 105 V 4.403412 10.282271 106 V 4.667726 10.519854 Total kinetic energy from orbitals= 2.310633799503D+02 Exact polarizability: 69.978 0.000 70.222 -0.001 -0.001 33.032 Approx polarizability: 105.736 0.000 105.372 -0.001 -0.001 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 --- -153.9740 -9.2231 -3.6823 -0.0008 0.0002 0.0004 Low frequencies --- 1.9035 292.3249 479.2352 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4633273 1.0548726 3.8637778 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 -- -153.9731 292.3249 479.2352 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 0.13 0.00 0.00 -0.18 3 6 0.00 0.00 0.07 0.00 0.00 -0.20 0.00 0.00 0.14 4 6 0.00 0.00 -0.07 0.00 0.00 -0.20 0.00 0.00 -0.14 5 1 0.00 0.00 -0.16 0.00 0.00 0.13 0.00 0.00 0.56 6 1 0.00 0.00 0.16 0.00 0.00 0.13 0.00 0.00 -0.56 7 1 0.00 0.00 0.15 0.00 0.00 -0.47 0.00 0.00 -0.06 8 1 0.00 0.00 -0.15 0.00 0.00 -0.47 0.00 0.00 0.06 9 6 0.00 0.00 0.14 0.00 0.00 0.05 0.00 0.00 -0.04 10 1 0.24 -0.15 0.36 0.24 -0.03 0.22 0.23 0.01 0.12 11 1 -0.24 0.15 0.36 -0.24 0.03 0.22 -0.23 -0.01 0.12 12 6 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 0.00 0.04 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 -- 524.4577 584.3324 654.1297 Red. masses -- 5.6839 6.4601 1.0749 Frc consts -- 0.9211 1.2996 0.2710 IR Inten -- 2.8354 0.3284 54.7995 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 -0.21 0.20 0.00 0.23 0.04 0.00 0.00 0.00 -0.03 3 6 -0.16 0.05 0.00 -0.01 0.38 0.00 0.00 0.00 -0.04 4 6 0.16 0.05 0.00 -0.01 -0.38 0.00 0.00 0.00 -0.04 5 1 0.30 0.04 0.00 0.07 0.26 0.00 0.00 0.00 0.41 6 1 -0.30 0.04 0.00 0.07 -0.26 0.00 0.00 0.00 0.41 7 1 0.17 0.06 0.00 -0.07 0.38 0.00 0.00 0.00 0.46 8 1 -0.17 0.06 0.00 -0.07 -0.38 0.00 0.00 0.00 0.46 9 6 0.22 -0.23 0.00 -0.21 -0.07 0.00 0.00 0.00 -0.03 10 1 0.24 -0.15 -0.02 -0.09 0.08 0.01 0.19 -0.07 0.13 11 1 0.24 -0.15 0.02 -0.09 0.08 -0.01 -0.19 0.07 0.13 12 6 -0.22 -0.23 0.00 -0.21 0.07 0.00 0.00 0.00 -0.03 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 -- 785.4393 830.8499 840.8134 Red. masses -- 1.4792 4.2848 1.3530 Frc consts -- 0.5377 1.7427 0.5636 IR Inten -- 0.0000 0.8575 4.6780 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 -0.14 0.11 -0.02 0.00 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 0.12 -0.15 0.00 0.00 0.00 0.08 4 6 0.00 0.00 0.02 0.12 0.15 0.00 0.00 0.00 0.08 5 1 0.00 0.00 -0.27 0.16 -0.04 0.00 0.00 0.00 -0.26 6 1 0.00 0.00 0.27 0.16 0.04 0.00 0.00 0.00 -0.26 7 1 0.00 0.00 0.62 0.35 -0.15 0.00 0.00 0.00 -0.14 8 1 0.00 0.00 -0.62 0.35 0.15 0.00 0.00 0.00 -0.14 9 6 0.00 0.00 0.04 -0.24 0.21 0.00 0.00 0.00 -0.09 10 1 -0.11 0.00 -0.03 -0.20 0.22 0.02 0.22 -0.34 0.19 11 1 0.11 0.00 -0.03 -0.20 0.22 -0.02 -0.22 0.34 0.19 12 6 0.00 0.00 -0.04 -0.24 -0.21 0.00 0.00 0.00 -0.09 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 -- 920.7811 964.8272 972.5547 Red. masses -- 2.2472 2.9146 6.0922 Frc consts -- 1.1226 1.5986 3.3951 IR Inten -- 10.7505 0.7043 4.4378 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 -0.04 -0.04 0.00 0.12 -0.22 0.00 0.28 -0.15 0.00 3 6 -0.09 0.15 0.00 -0.05 -0.11 0.00 0.02 0.25 0.00 4 6 0.09 0.15 0.00 -0.05 0.11 0.00 -0.02 0.25 0.00 5 1 0.16 -0.25 0.00 0.05 0.37 0.00 -0.31 -0.08 0.00 6 1 -0.16 -0.25 0.00 0.05 -0.37 0.00 0.31 -0.08 0.00 7 1 -0.24 0.15 0.00 -0.45 -0.12 0.00 -0.09 0.24 0.00 8 1 0.24 0.15 0.00 -0.45 0.12 0.00 0.09 0.24 0.00 9 6 -0.14 -0.05 0.00 -0.03 -0.10 0.00 0.25 -0.10 0.00 10 1 -0.25 -0.27 0.01 -0.07 -0.14 -0.01 0.19 -0.11 -0.03 11 1 -0.25 -0.27 -0.01 -0.08 -0.14 0.01 0.19 -0.11 0.03 12 6 0.14 -0.05 0.00 -0.03 0.10 0.00 -0.25 -0.10 0.00 13 1 0.25 -0.27 0.01 -0.07 0.14 0.01 -0.19 -0.11 -0.03 14 1 0.25 -0.27 -0.01 -0.08 0.14 -0.01 -0.19 -0.11 0.03 13 14 15 A A A Frequencies -- 982.6457 996.7779 1041.0889 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 -0.08 0.00 0.00 0.08 0.00 0.00 0.02 3 6 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 -0.12 4 6 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.12 5 1 0.00 0.00 0.52 0.00 0.00 0.57 0.00 0.00 -0.09 6 1 0.00 0.00 0.52 0.00 0.00 -0.57 0.00 0.00 0.09 7 1 0.00 0.00 -0.46 0.00 0.00 0.40 0.00 0.00 0.25 8 1 0.00 0.00 -0.46 0.00 0.00 -0.40 0.00 0.00 -0.25 9 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.17 10 1 -0.02 -0.03 0.01 -0.07 0.00 -0.02 0.40 -0.10 0.14 11 1 0.02 0.03 0.01 0.07 0.00 -0.02 -0.40 0.10 0.14 12 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.17 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 -- 1096.3638 1205.5637 1221.3277 Red. masses -- 1.9662 1.0178 1.0919 Frc consts -- 1.3924 0.8716 0.9596 IR Inten -- 2.1155 0.5564 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 -0.01 -0.07 0.00 -0.01 -0.01 0.00 0.01 0.03 0.00 3 6 -0.06 0.05 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 4 6 -0.06 -0.05 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 5 1 -0.20 0.42 0.00 -0.22 0.39 0.00 -0.21 0.38 0.00 6 1 -0.20 -0.42 0.00 -0.22 -0.39 0.00 0.21 0.38 0.00 7 1 -0.12 0.05 0.00 0.45 0.01 0.00 -0.54 -0.05 0.00 8 1 -0.12 -0.05 0.00 0.45 -0.01 0.00 0.54 -0.05 0.00 9 6 0.07 0.16 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 10 1 0.16 0.29 0.01 -0.11 -0.19 0.00 -0.02 -0.07 0.00 11 1 0.16 0.29 -0.01 -0.11 -0.19 0.00 -0.02 -0.07 0.00 12 6 0.07 -0.16 0.00 0.01 0.01 0.00 -0.01 -0.01 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 -- 1240.1098 1301.4890 1368.7034 Red. masses -- 1.1084 1.0806 1.6409 Frc consts -- 1.0044 1.0784 1.8112 IR Inten -- 2.3408 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 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 3 6 0.00 0.00 -0.05 0.00 0.00 -0.03 0.06 -0.04 0.00 4 6 0.00 0.00 -0.05 0.00 0.00 0.03 0.06 0.04 0.00 5 1 0.00 0.00 0.07 0.00 0.00 -0.03 -0.14 0.18 0.00 6 1 0.00 0.00 0.07 0.00 0.00 0.03 -0.14 -0.18 0.00 7 1 0.00 0.00 0.07 0.00 0.00 0.02 0.15 -0.04 0.00 8 1 0.00 0.00 0.07 0.00 0.00 -0.02 0.15 0.04 0.00 9 6 0.00 0.00 0.04 0.00 0.00 0.05 -0.06 -0.13 0.00 10 1 -0.31 -0.38 0.00 0.19 0.46 -0.02 0.28 0.35 0.02 11 1 0.31 0.38 0.00 -0.19 -0.46 -0.02 0.28 0.35 -0.02 12 6 0.00 0.00 0.04 0.00 0.00 -0.05 -0.06 0.13 0.00 13 1 0.31 -0.38 0.00 0.19 -0.46 0.02 0.28 -0.35 -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 -- 1377.9627 1416.8721 1462.7632 Red. masses -- 1.3116 1.5856 1.6536 Frc consts -- 1.4673 1.8754 2.0847 IR Inten -- 1.1758 0.9145 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 -0.03 -0.04 0.00 0.01 0.06 0.00 0.00 -0.14 0.00 3 6 -0.04 -0.01 0.00 0.09 -0.04 0.00 -0.09 0.04 0.00 4 6 0.04 -0.01 0.00 -0.09 -0.04 0.00 -0.09 -0.04 0.00 5 1 -0.14 0.26 0.00 0.24 -0.41 0.00 0.27 -0.35 0.00 6 1 0.14 0.26 0.00 -0.24 -0.41 0.00 0.27 0.35 0.00 7 1 0.34 -0.01 0.00 -0.31 -0.05 0.00 0.50 0.04 0.00 8 1 -0.34 -0.01 0.00 0.31 -0.05 0.00 0.50 -0.04 0.00 9 6 0.06 0.08 0.00 0.10 0.05 0.00 0.01 -0.01 0.00 10 1 -0.21 -0.31 -0.01 -0.16 -0.21 -0.05 0.10 0.05 0.02 11 1 -0.21 -0.31 0.01 -0.16 -0.21 0.05 0.10 0.05 -0.02 12 6 -0.06 0.08 0.00 -0.10 0.05 0.00 0.01 0.01 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 -- 1503.6613 1526.5746 1687.7427 Red. masses -- 1.0786 1.0980 6.7147 Frc consts -- 1.4369 1.5076 11.2691 IR Inten -- 0.4698 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 0.01 0.01 0.00 0.01 0.00 0.00 -0.24 -0.26 0.00 3 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.32 0.16 0.00 4 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.32 -0.16 0.00 5 1 0.02 -0.05 0.00 0.01 -0.01 0.00 -0.06 -0.15 0.00 6 1 -0.02 -0.05 0.00 0.01 0.01 0.00 -0.06 0.15 0.00 7 1 0.00 -0.01 0.00 0.05 0.00 0.00 -0.24 0.18 0.00 8 1 0.00 -0.01 0.00 0.05 0.00 0.00 -0.24 -0.18 0.00 9 6 -0.03 0.04 0.00 0.05 -0.04 0.00 -0.02 0.03 0.00 10 1 0.30 -0.24 0.31 -0.30 0.24 -0.32 -0.22 -0.09 -0.08 11 1 0.30 -0.24 -0.31 -0.30 0.24 0.32 -0.22 -0.09 0.08 12 6 0.03 0.04 0.00 0.05 0.04 0.00 -0.02 -0.03 0.00 13 1 -0.30 -0.24 0.31 -0.30 -0.24 0.32 -0.22 0.09 0.08 14 1 -0.30 -0.24 -0.31 -0.30 -0.24 -0.32 -0.22 0.09 -0.08 28 29 30 A A A Frequencies -- 1743.7292 3011.9200 3023.1784 Red. masses -- 5.4744 1.0606 1.1033 Frc consts -- 9.8071 5.6685 5.9413 IR Inten -- 1.1682 30.9189 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.29 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.29 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.26 -0.16 0.00 0.00 -0.02 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 6 -0.04 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 -0.07 10 1 -0.12 0.01 -0.06 -0.24 0.16 0.41 -0.26 0.17 0.39 11 1 -0.12 0.01 0.06 -0.24 0.16 -0.41 0.26 -0.17 0.39 12 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 0.07 13 1 0.12 0.01 -0.06 0.24 0.16 0.41 -0.26 -0.17 -0.39 14 1 0.12 0.01 0.06 0.24 0.16 -0.41 0.26 0.17 -0.39 31 32 33 A A A Frequencies -- 3027.7229 3049.7301 3161.2434 Red. masses -- 1.0608 1.1017 1.0838 Frc consts -- 5.7292 6.0370 6.3813 IR Inten -- 52.6102 52.9445 6.1162 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 -0.03 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 -0.21 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.38 -0.21 0.00 7 1 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.56 0.00 8 1 0.00 0.03 0.00 0.00 0.00 0.00 0.01 0.56 0.00 9 6 -0.04 0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 10 1 0.24 -0.16 -0.41 0.26 -0.16 -0.39 -0.01 0.00 0.01 11 1 0.24 -0.16 0.41 -0.26 0.16 -0.39 -0.01 0.00 -0.01 12 6 -0.04 -0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 13 1 0.24 0.16 0.41 -0.26 -0.16 -0.39 0.01 0.00 0.01 14 1 0.24 0.16 -0.41 0.26 0.16 -0.39 0.01 0.00 -0.01 34 35 36 A A A Frequencies -- 3165.5163 3183.0308 3195.6110 Red. masses -- 1.0860 1.0955 1.0977 Frc consts -- 6.4118 6.5398 6.6042 IR Inten -- 3.2737 58.7211 27.9337 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 -0.02 0.01 0.00 0.05 -0.02 0.00 -0.05 0.03 0.00 3 6 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 4 6 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 5 1 0.26 0.14 0.00 0.49 0.26 0.00 0.56 0.31 0.00 6 1 0.26 -0.14 0.00 -0.49 0.26 0.00 0.56 -0.31 0.00 7 1 -0.01 0.64 0.00 -0.01 0.43 0.00 0.00 -0.29 0.00 8 1 -0.01 -0.64 0.00 0.01 0.43 0.00 0.00 0.29 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 11 1 0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 360.56555 364.18095 702.96083 X 1.00000 0.00000 0.00002 Y 0.00000 1.00000 0.00001 Z -0.00002 -0.00001 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 4.95562 2.56734 1 imaginary frequencies ignored. Zero-point vibrational energy 322041.1 (Joules/Mol) 76.96968 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 420.59 689.51 754.58 840.72 941.15 (Kelvin) 1130.07 1195.41 1209.74 1324.80 1388.17 1399.29 1413.81 1434.14 1497.89 1577.42 1734.54 1757.22 1784.24 1872.55 1969.26 1982.58 2038.56 2104.59 2163.43 2196.40 2428.28 2508.83 4333.48 4349.67 4356.21 4387.88 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 0.236405D-43 -43.626343 -100.453368 Total V=0 0.620520D+13 12.792756 29.456408 Vib (Bot) 0.771959D-56 -56.112406 -129.203589 Vib (Bot) 1 0.653349D+00 -0.184855 -0.425644 Vib (Bot) 2 0.349215D+00 -0.456907 -1.052066 Vib (Bot) 3 0.306513D+00 -0.513551 -1.182495 Vib (Bot) 4 0.259648D+00 -0.585616 -1.348430 Vib (V=0) 0.202625D+01 0.306693 0.706187 Vib (V=0) 1 0.132272D+01 0.121467 0.279689 Vib (V=0) 2 0.110988D+01 0.045275 0.104250 Vib (V=0) 3 0.108647D+01 0.036019 0.082936 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 11.596884 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094253 -0.000171204 0.000000240 2 6 0.000094259 0.000171215 -0.000000492 3 6 -0.000134290 0.000003715 0.000000299 4 6 -0.000134248 -0.000003711 -0.000000348 5 1 -0.000021583 0.000034036 -0.000000135 6 1 -0.000021580 -0.000034037 0.000000078 7 1 0.000002515 -0.000012094 0.000000467 8 1 0.000002511 0.000012093 -0.000000096 9 6 0.000106715 0.000136592 0.000000305 10 1 -0.000023569 0.000010451 0.000003728 11 1 -0.000024080 0.000010348 -0.000003124 12 6 0.000106749 -0.000136608 0.000000074 13 1 -0.000023477 -0.000010301 -0.000003926 14 1 -0.000024175 -0.000010493 0.000002929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171215 RMS 0.000065262 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115162 RMS 0.000028340 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 0.26939 0.29184 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: D29 D32 D30 D33 D26 1 -0.26684 -0.26684 -0.26684 -0.26684 -0.26418 D28 D31 D27 D25 D13 1 -0.26418 -0.26418 -0.26418 -0.26152 0.18979 Angle between quadratic step and forces= 42.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016617 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77268 -0.00009 0.00000 -0.00036 -0.00036 2.77232 R2 2.53140 0.00009 0.00000 0.00020 0.00020 2.53161 R3 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05517 R4 2.53140 0.00009 0.00000 0.00020 0.00020 2.53161 R5 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05517 R6 2.05732 0.00001 0.00000 0.00004 0.00004 2.05736 R7 2.85531 -0.00007 0.00000 -0.00034 -0.00034 2.85497 R8 2.05732 0.00001 0.00000 0.00004 0.00004 2.05736 R9 2.85531 -0.00007 0.00000 -0.00034 -0.00034 2.85497 R10 2.07754 0.00002 0.00000 0.00007 0.00007 2.07761 R11 2.07753 0.00002 0.00000 0.00006 0.00006 2.07760 R12 2.94891 0.00012 0.00000 0.00052 0.00052 2.94943 R13 2.07754 0.00002 0.00000 0.00007 0.00007 2.07761 R14 2.07753 0.00002 0.00000 0.00006 0.00006 2.07760 A1 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A2 2.06491 0.00004 0.00000 0.00043 0.00043 2.06533 A3 2.10050 -0.00004 0.00000 -0.00041 -0.00041 2.10009 A4 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A5 2.06491 0.00004 0.00000 0.00043 0.00043 2.06533 A6 2.10050 -0.00004 0.00000 -0.00041 -0.00041 2.10009 A7 2.10017 -0.00001 0.00000 -0.00015 -0.00015 2.10002 A8 2.14984 0.00001 0.00000 0.00010 0.00010 2.14994 A9 2.03317 0.00000 0.00000 0.00005 0.00005 2.03322 A10 2.10017 -0.00001 0.00000 -0.00015 -0.00015 2.10002 A11 2.14984 0.00001 0.00000 0.00010 0.00010 2.14994 A12 2.03317 0.00000 0.00000 0.00005 0.00005 2.03322 A13 1.89018 0.00001 0.00000 0.00019 0.00019 1.89037 A14 1.89019 0.00001 0.00000 0.00019 0.00019 1.89038 A15 2.01557 -0.00001 0.00000 -0.00008 -0.00008 2.01548 A16 1.82561 -0.00001 0.00000 -0.00020 -0.00020 1.82541 A17 1.91625 0.00000 0.00000 -0.00004 -0.00004 1.91620 A18 1.91624 0.00000 0.00000 -0.00006 -0.00006 1.91619 A19 2.01557 -0.00001 0.00000 -0.00008 -0.00008 2.01548 A20 1.89018 0.00001 0.00000 0.00018 0.00018 1.89037 A21 1.89019 0.00001 0.00000 0.00019 0.00019 1.89038 A22 1.91625 0.00000 0.00000 -0.00005 -0.00005 1.91620 A23 1.91624 0.00000 0.00000 -0.00005 -0.00005 1.91619 A24 1.82561 -0.00001 0.00000 -0.00020 -0.00020 1.82541 D1 0.00005 0.00000 0.00000 0.00006 0.00006 0.00011 D2 -3.14155 0.00000 0.00000 0.00006 0.00006 -3.14150 D3 -3.14154 0.00000 0.00000 0.00004 0.00004 -3.14150 D4 0.00004 0.00000 0.00000 0.00004 0.00004 0.00008 D5 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D6 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D8 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14155 D9 3.14157 0.00000 0.00000 0.00000 0.00000 3.14156 D10 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D13 -0.00012 0.00000 0.00000 -0.00014 -0.00014 -0.00026 D14 2.15630 0.00000 0.00000 -0.00012 -0.00012 2.15619 D15 -2.15653 0.00000 0.00000 -0.00016 -0.00016 -2.15670 D16 3.14150 0.00000 0.00000 -0.00012 -0.00012 3.14138 D17 -0.98526 0.00000 0.00000 -0.00009 -0.00009 -0.98536 D18 0.98509 0.00000 0.00000 -0.00014 -0.00014 0.98495 D19 2.15628 0.00000 0.00000 -0.00009 -0.00009 2.15619 D20 -2.15656 0.00000 0.00000 -0.00014 -0.00014 -2.15670 D21 -0.00014 0.00000 0.00000 -0.00012 -0.00012 -0.00026 D22 -0.98529 0.00000 0.00000 -0.00007 -0.00007 -0.98536 D23 0.98506 0.00000 0.00000 -0.00011 -0.00011 0.98495 D24 3.14148 0.00000 0.00000 -0.00010 -0.00010 3.14138 D25 0.00018 0.00000 0.00000 0.00018 0.00018 0.00036 D26 -2.14247 0.00000 0.00000 0.00004 0.00004 -2.14243 D27 2.14282 0.00001 0.00000 0.00033 0.00033 2.14316 D28 -2.14246 -0.00001 0.00000 0.00003 0.00003 -2.14243 D29 1.99808 -0.00001 0.00000 -0.00012 -0.00012 1.99796 D30 0.00018 0.00000 0.00000 0.00018 0.00018 0.00037 D31 2.14283 0.00001 0.00000 0.00033 0.00033 2.14316 D32 0.00018 0.00000 0.00000 0.00018 0.00018 0.00037 D33 -1.99771 0.00001 0.00000 0.00048 0.00048 -1.99723 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000583 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-1.405871D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3396 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3396 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0876 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0887 -DE/DX = 0.0 ! ! R7 R(3,12) 1.511 -DE/DX = -0.0001 ! ! R8 R(4,8) 1.0887 -DE/DX = 0.0 ! ! R9 R(4,9) 1.511 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0994 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0994 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5605 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.0994 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.3397 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.3104 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3499 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3397 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.3104 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.3499 -DE/DX = 0.0 ! ! A7 A(2,3,7) 120.3309 -DE/DX = 0.0 ! ! A8 A(2,3,12) 123.1769 -DE/DX = 0.0 ! ! A9 A(7,3,12) 116.4922 -DE/DX = 0.0 ! ! A10 A(1,4,8) 120.3309 -DE/DX = 0.0 ! ! A11 A(1,4,9) 123.1769 -DE/DX = 0.0 ! ! A12 A(8,4,9) 116.4922 -DE/DX = 0.0 ! ! A13 A(4,9,10) 108.2993 -DE/DX = 0.0 ! ! A14 A(4,9,11) 108.3 -DE/DX = 0.0 ! ! A15 A(4,9,12) 115.4834 -DE/DX = 0.0 ! ! A16 A(10,9,11) 104.6 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7928 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7926 -DE/DX = 0.0 ! ! A19 A(3,12,9) 115.4834 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.2994 -DE/DX = 0.0 ! ! A21 A(3,12,14) 108.2998 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.793 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.7924 -DE/DX = 0.0 ! ! A24 A(13,12,14) 104.6 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0031 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -179.9978 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -179.9971 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.002 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 179.9996 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 0.0013 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) -0.0003 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -179.9986 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 179.9985 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 0.0001 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -0.0006 -DE/DX = 0.0 ! ! D12 D(6,2,3,12) -179.999 -DE/DX = 0.0 ! ! D13 D(2,3,12,9) -0.0068 -DE/DX = 0.0 ! ! D14 D(2,3,12,13) 123.547 -DE/DX = 0.0 ! ! D15 D(2,3,12,14) -123.5602 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) 179.9947 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -56.4514 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) 56.4414 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) 123.5455 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) -123.5617 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) -0.008 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -56.4529 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 56.4399 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 179.9937 -DE/DX = 0.0 ! ! D25 D(4,9,12,3) 0.0102 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -122.7545 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 122.7748 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) -122.754 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 114.4813 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 0.0106 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) 122.7753 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 0.0106 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -114.4601 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RB3LYP|6-31G(d)|C6H8|APS315|01-Mar -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,1.2798207076,0.7336427742,-0.00004 89726|C,1.2798471363,-0.7335962914,0.0000144604|C,0.135743215,-1.43033 76585,0.0000252578|C,0.13569168,1.430342943,-0.0000361629|H,2.23728602 04,1.2494314643,-0.0001042148|H,2.2373310289,-1.2493504891,0.000037534 9|H,0.1549305847,-2.5188556203,0.0000473795|H,0.1548399101,2.518861596 2,-0.0000767311|C,-1.2282605842,0.7802257842,0.000070986|H,-1.78799326 71,1.1524338593,0.8700188806|H,-1.7881948383,1.152540469,-0.8696993893 |C,-1.2282325015,-0.7802695649,-0.0000278344|H,-1.7879921069,-1.152501 978,-0.8699477337|H,-1.788112985,-1.1526002882,0.8697705396||Version=E 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Job cpu time: 0 days 0 hours 2 minutes 11.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 10:40:30 2018.