Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2224. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2018 ****************************************** %chk=H:\Y3T1\Computational - Transition State\Exercise 2\cyclohexadiene_DFT.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 -2.41486 0.69659 0. C -1.0918 1.36775 -0.23347 C -1.09181 2.86344 0.13587 C -2.41487 3.53459 -0.09759 C -3.56515 2.84352 -0.1292 C -3.56514 1.38766 0.0316 H -2.38155 -0.38411 0.11068 H -0.2924 0.84932 0.33071 H -0.83194 2.98159 1.21065 H -2.38156 4.6153 -0.20826 H -4.5295 3.32381 -0.27514 H -4.5295 0.90737 0.17754 H -0.29242 3.38187 -0.42832 H -0.83195 1.24961 -1.30826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5018 estimate D2E/DX2 ! ! R2 R(1,6) 1.3423 estimate D2E/DX2 ! ! R3 R(1,7) 1.0869 estimate D2E/DX2 ! ! R4 R(2,3) 1.5406 estimate D2E/DX2 ! ! R5 R(2,8) 1.1073 estimate D2E/DX2 ! ! R6 R(2,14) 1.112 estimate D2E/DX2 ! ! R7 R(3,4) 1.5018 estimate D2E/DX2 ! ! R8 R(3,9) 1.112 estimate D2E/DX2 ! ! R9 R(3,13) 1.1073 estimate D2E/DX2 ! ! R10 R(4,5) 1.3423 estimate D2E/DX2 ! ! R11 R(4,10) 1.0869 estimate D2E/DX2 ! ! R12 R(5,6) 1.4647 estimate D2E/DX2 ! ! R13 R(5,11) 1.0872 estimate D2E/DX2 ! ! R14 R(6,12) 1.0872 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.9068 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.6701 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.3978 estimate D2E/DX2 ! ! A4 A(1,2,3) 113.3655 estimate D2E/DX2 ! ! A5 A(1,2,8) 110.3389 estimate D2E/DX2 ! ! A6 A(1,2,14) 107.9768 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.4141 estimate D2E/DX2 ! ! A8 A(3,2,14) 109.5626 estimate D2E/DX2 ! ! A9 A(8,2,14) 105.9026 estimate D2E/DX2 ! ! A10 A(2,3,4) 113.3656 estimate D2E/DX2 ! ! A11 A(2,3,9) 109.5627 estimate D2E/DX2 ! ! A12 A(2,3,13) 109.4139 estimate D2E/DX2 ! ! A13 A(4,3,9) 107.977 estimate D2E/DX2 ! ! A14 A(4,3,13) 110.3389 estimate D2E/DX2 ! ! A15 A(9,3,13) 105.9024 estimate D2E/DX2 ! ! A16 A(3,4,5) 121.9069 estimate D2E/DX2 ! ! A17 A(3,4,10) 115.6701 estimate D2E/DX2 ! ! A18 A(5,4,10) 122.3977 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.6072 estimate D2E/DX2 ! ! A20 A(4,5,11) 122.4022 estimate D2E/DX2 ! ! A21 A(6,5,11) 116.9905 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.6072 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.4022 estimate D2E/DX2 ! ! A24 A(5,6,12) 116.9904 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 23.4197 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 146.5337 estimate D2E/DX2 ! ! D3 D(6,1,2,14) -98.1575 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -158.3684 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -35.2543 estimate D2E/DX2 ! ! D6 D(7,1,2,14) 80.0544 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -1.5652 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 178.5829 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.6565 estimate D2E/DX2 ! ! D10 D(7,1,6,12) 0.4916 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -32.6525 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 88.0328 estimate D2E/DX2 ! ! D13 D(1,2,3,13) -156.2741 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -156.2742 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -35.5889 estimate D2E/DX2 ! ! D16 D(8,2,3,13) 80.1042 estimate D2E/DX2 ! ! D17 D(14,2,3,4) 88.0324 estimate D2E/DX2 ! ! D18 D(14,2,3,9) -151.2823 estimate D2E/DX2 ! ! D19 D(14,2,3,13) -35.5892 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 23.4188 estimate D2E/DX2 ! ! D21 D(2,3,4,10) -158.3691 estimate D2E/DX2 ! ! D22 D(9,3,4,5) -98.1587 estimate D2E/DX2 ! ! D23 D(9,3,4,10) 80.0533 estimate D2E/DX2 ! ! D24 D(13,3,4,5) 146.5326 estimate D2E/DX2 ! ! D25 D(13,3,4,10) -35.2553 estimate D2E/DX2 ! ! D26 D(3,4,5,6) -1.5643 estimate D2E/DX2 ! ! D27 D(3,4,5,11) 178.5834 estimate D2E/DX2 ! ! D28 D(10,4,5,6) -179.6557 estimate D2E/DX2 ! ! D29 D(10,4,5,11) 0.492 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -10.6572 estimate D2E/DX2 ! ! D31 D(4,5,6,12) 169.2025 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 169.2028 estimate D2E/DX2 ! ! D33 D(11,5,6,12) -10.9374 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 -2.414861 0.696594 0.000000 2 6 0 -1.091805 1.367746 -0.233466 3 6 0 -1.091809 2.863444 0.135866 4 6 0 -2.414869 3.534589 -0.097591 5 6 0 -3.565146 2.843518 -0.129204 6 6 0 -3.565143 1.387660 0.031603 7 1 0 -2.381546 -0.384112 0.110684 8 1 0 -0.292405 0.849323 0.330713 9 1 0 -0.831940 2.981589 1.210652 10 1 0 -2.381562 4.615297 -0.208262 11 1 0 -4.529503 3.323806 -0.275143 12 1 0 -4.529499 0.907369 0.177539 13 1 0 -0.292416 3.381870 -0.428322 14 1 0 -0.831949 1.249605 -1.308255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501808 0.000000 3 C 2.542472 1.540623 0.000000 4 C 2.839672 2.542473 1.501807 0.000000 5 C 2.439084 2.882046 2.487580 1.342280 0.000000 6 C 1.342282 2.487581 2.882046 2.439083 1.464712 7 H 1.086870 2.202471 3.494378 3.924373 3.446165 8 H 2.153489 1.107294 2.175706 3.449486 3.859944 9 H 3.031917 2.181168 1.112050 2.126728 3.047079 10 H 3.924374 3.494381 2.202470 1.086870 2.132211 11 H 3.383734 3.955461 3.492650 2.132518 1.087179 12 H 2.132520 3.492651 3.955462 3.383732 2.184660 13 H 3.449484 2.175704 1.107295 2.153489 3.330174 14 H 2.126726 1.112049 2.181167 3.031913 3.376549 6 7 8 9 10 6 C 0.000000 7 H 2.132213 0.000000 8 H 3.330178 2.436039 0.000000 9 H 3.376561 3.865120 2.368955 0.000000 10 H 3.446163 5.009573 4.340234 2.661512 0.000000 11 H 2.184661 4.302469 4.943999 3.999584 2.507204 12 H 1.087179 2.507209 4.240259 4.363674 4.302465 13 H 3.859941 4.340232 2.643847 1.771312 2.436042 14 H 3.047069 2.661516 1.771313 3.056904 3.865122 11 12 13 14 11 H 0.000000 12 H 2.458473 0.000000 13 H 4.240253 4.943996 0.000000 14 H 4.363661 3.999573 2.368952 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120932 1.418999 -0.048799 2 6 0 1.202121 0.747841 0.184667 3 6 0 1.202111 -0.747857 -0.184665 4 6 0 -0.120952 -1.418996 0.048792 5 6 0 -1.271226 -0.727921 0.080405 6 6 0 -1.271217 0.727937 -0.080402 7 1 0 -0.087612 2.499704 -0.159483 8 1 0 2.001523 1.266261 -0.379512 9 1 0 1.461980 -0.866003 -1.259451 10 1 0 -0.087649 -2.499705 0.159463 11 1 0 -2.235585 -1.208205 0.226344 12 1 0 -2.235571 1.208232 -0.226338 13 1 0 2.001502 -1.266286 0.379523 14 1 0 1.461978 0.865981 1.259456 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833328 5.0088014 2.6463561 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.228528291225 2.681518768131 -0.092216316075 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.228528291225 2.681518768131 -0.092216316075 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.228528291225 2.681518768131 -0.092216316075 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.228528291225 2.681518768131 -0.092216316075 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.271679933475 1.413214898351 0.348970485265 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 2.271679933475 1.413214898351 0.348970485265 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 2.271679933475 1.413214898351 0.348970485265 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.271679933475 1.413214898351 0.348970485265 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.271660621740 -1.413244699098 -0.348965846846 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.271660621740 -1.413244699098 -0.348965846846 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.271660621740 -1.413244699098 -0.348965846846 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.271660621740 -1.413244699098 -0.348965846846 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.228565709309 -2.681514548258 0.092203946959 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 -0.228565709309 -2.681514548258 0.092203946959 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 -0.228565709309 -2.681514548258 0.092203946959 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.228565709309 -2.681514548258 0.092203946959 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.402268785979 -1.375570581293 0.151943859198 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -2.402268785979 -1.375570581293 0.151943859198 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -2.402268785979 -1.375570581293 0.151943859198 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.402268785979 -1.375570581293 0.151943859198 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.402251677023 1.375602327030 -0.151937331053 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.402251677023 1.375602327030 -0.151937331053 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.402251677023 1.375602327030 -0.151937331053 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.402251677023 1.375602327030 -0.151937331053 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.165563573183 4.723756876499 -0.301378763368 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.165563573183 4.723756876499 -0.301378763368 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.782331077733 2.392886107841 -0.717173314660 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 3.782331077733 2.392886107841 -0.717173314660 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.762740933808 -1.636508435053 -2.380017038306 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 2.762740933808 -1.636508435053 -2.380017038306 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.165633092942 -4.723756959578 0.301341827812 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.165633092942 -4.723756959578 0.301341827812 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -4.224643184281 -2.283175788514 0.427728601305 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -4.224643184281 -2.283175788514 0.427728601305 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -4.224616637602 2.283228358787 -0.427716403982 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -4.224616637602 2.283228358787 -0.427716403982 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.782290390607 -2.392934140692 0.717194960614 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 3.782290390607 -2.392934140692 0.717194960614 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.762737535782 1.636466991529 2.380027345903 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 2.762737535782 1.636466991529 2.380027345903 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3746993315 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417421068 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18632 -10.18612 -10.18066 -10.18066 -10.17819 Alpha occ. eigenvalues -- -10.17787 -0.83033 -0.73572 -0.73537 -0.61221 Alpha occ. eigenvalues -- -0.58446 -0.50004 -0.47833 -0.44085 -0.41872 Alpha occ. eigenvalues -- -0.40870 -0.38387 -0.36357 -0.32908 -0.31184 Alpha occ. eigenvalues -- -0.30070 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08838 0.09756 0.13411 0.13701 Alpha virt. eigenvalues -- 0.14996 0.16856 0.17485 0.19443 0.21602 Alpha virt. eigenvalues -- 0.23695 0.26269 0.26643 0.34702 0.42524 Alpha virt. eigenvalues -- 0.48709 0.50163 0.52890 0.54722 0.58423 Alpha virt. eigenvalues -- 0.58821 0.60854 0.61081 0.63701 0.64829 Alpha virt. eigenvalues -- 0.65612 0.66084 0.71689 0.73290 0.76723 Alpha virt. eigenvalues -- 0.83293 0.85245 0.85692 0.86747 0.87675 Alpha virt. eigenvalues -- 0.90708 0.91016 0.93845 0.94477 0.96801 Alpha virt. eigenvalues -- 1.04688 1.06102 1.07634 1.16827 1.23549 Alpha virt. eigenvalues -- 1.34780 1.36551 1.41145 1.49504 1.51541 Alpha virt. eigenvalues -- 1.58322 1.62075 1.72415 1.75273 1.85144 Alpha virt. eigenvalues -- 1.87240 1.87532 1.93260 1.96223 2.00911 Alpha virt. eigenvalues -- 2.04286 2.06398 2.16610 2.19666 2.21811 Alpha virt. eigenvalues -- 2.23964 2.33844 2.36175 2.39486 2.51283 Alpha virt. eigenvalues -- 2.54001 2.56760 2.61865 2.67865 2.69150 Alpha virt. eigenvalues -- 2.74928 2.96033 3.20047 4.09492 4.16571 Alpha virt. eigenvalues -- 4.17130 4.36369 4.39080 4.62033 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18632 -10.18612 -10.18066 -10.18066 -10.17819 1 1 C 1S 0.01565 0.01660 0.69922 -0.68658 -0.11790 2 2S 0.00050 0.00063 0.03477 -0.03424 -0.00634 3 2PX -0.00015 -0.00007 0.00010 -0.00013 0.00021 4 2PY 0.00014 0.00001 -0.00009 0.00012 0.00021 5 2PZ 0.00000 -0.00003 0.00002 -0.00004 -0.00002 6 3S 0.00313 0.00515 -0.01033 0.01126 0.00525 7 3PX 0.00192 0.00167 -0.00010 0.00006 -0.00117 8 3PY -0.00123 -0.00216 0.00161 -0.00203 -0.00155 9 3PZ 0.00025 0.00037 -0.00029 0.00021 0.00010 10 4XX -0.00044 -0.00041 -0.00645 0.00638 0.00090 11 4YY -0.00023 -0.00027 -0.00655 0.00642 0.00098 12 4ZZ -0.00033 -0.00025 -0.00675 0.00657 0.00100 13 4XY 0.00008 0.00011 0.00012 -0.00010 -0.00002 14 4XZ -0.00002 -0.00005 0.00001 -0.00003 -0.00001 15 4YZ 0.00004 -0.00004 -0.00001 0.00001 0.00000 16 2 C 1S 0.70168 0.70235 -0.01590 0.01656 0.00214 17 2S 0.03524 0.03580 -0.00101 0.00092 0.00006 18 2PX -0.00006 -0.00004 0.00020 -0.00012 0.00004 19 2PY 0.00004 -0.00005 0.00003 0.00012 -0.00001 20 2PZ 0.00003 -0.00003 0.00000 -0.00012 -0.00002 21 3S -0.01079 -0.01911 0.00268 -0.00363 -0.00062 22 3PX 0.00093 0.00150 -0.00154 0.00155 0.00027 23 3PY -0.00118 0.00224 0.00009 -0.00016 0.00001 24 3PZ -0.00016 0.00088 0.00014 0.00072 0.00013 25 4XX -0.00642 -0.00621 -0.00009 0.00008 0.00004 26 4YY -0.00663 -0.00604 -0.00003 0.00002 0.00002 27 4ZZ -0.00634 -0.00614 0.00006 -0.00012 -0.00004 28 4XY 0.00003 -0.00001 0.00015 -0.00012 -0.00004 29 4XZ -0.00002 -0.00006 -0.00004 0.00002 0.00002 30 4YZ -0.00009 0.00002 0.00005 -0.00002 -0.00002 31 3 C 1S 0.70217 -0.70186 -0.01554 -0.01689 0.00214 32 2S 0.03527 -0.03577 -0.00099 -0.00094 0.00006 33 2PX -0.00006 0.00004 0.00020 0.00012 0.00004 34 2PY -0.00004 -0.00005 -0.00004 0.00012 0.00001 35 2PZ -0.00003 -0.00003 0.00001 -0.00012 0.00002 36 3S -0.01080 0.01910 0.00260 0.00369 -0.00062 37 3PX 0.00093 -0.00150 -0.00151 -0.00158 0.00027 38 3PY 0.00118 0.00224 -0.00009 -0.00016 -0.00001 39 3PZ 0.00016 0.00088 -0.00016 0.00072 -0.00013 40 4XX -0.00643 0.00621 -0.00009 -0.00008 0.00004 41 4YY -0.00663 0.00604 -0.00003 -0.00002 0.00002 42 4ZZ -0.00635 0.00613 0.00006 0.00012 -0.00004 43 4XY -0.00003 -0.00001 -0.00014 -0.00012 0.00004 44 4XZ 0.00002 -0.00006 0.00004 0.00002 -0.00002 45 4YZ -0.00009 -0.00002 0.00005 0.00002 -0.00002 46 4 C 1S 0.01567 -0.01659 0.68444 0.70131 -0.11785 47 2S 0.00050 -0.00063 0.03403 0.03497 -0.00634 48 2PX -0.00015 0.00007 0.00010 0.00013 0.00021 49 2PY -0.00014 0.00001 0.00009 0.00012 -0.00021 50 2PZ 0.00000 -0.00003 -0.00002 -0.00004 0.00002 51 3S 0.00313 -0.00515 -0.01009 -0.01148 0.00525 52 3PX 0.00192 -0.00167 -0.00010 -0.00006 -0.00117 53 3PY 0.00123 -0.00216 -0.00157 -0.00207 0.00155 54 3PZ -0.00025 0.00037 0.00029 0.00021 -0.00010 55 4XX -0.00044 0.00041 -0.00631 -0.00652 0.00090 56 4YY -0.00023 0.00027 -0.00641 -0.00656 0.00098 57 4ZZ -0.00033 0.00025 -0.00661 -0.00671 0.00100 58 4XY -0.00008 0.00011 -0.00012 -0.00010 0.00002 59 4XZ 0.00002 -0.00005 -0.00001 -0.00003 0.00001 60 4YZ 0.00004 0.00004 -0.00001 -0.00002 0.00000 61 5 C 1S 0.00049 -0.00100 0.11640 0.10555 0.69185 62 2S -0.00012 -0.00018 0.00530 0.00486 0.03439 63 2PX -0.00011 0.00000 -0.00024 -0.00024 0.00010 64 2PY -0.00001 -0.00004 0.00004 0.00019 -0.00007 65 2PZ 0.00000 -0.00005 0.00002 0.00000 0.00000 66 3S 0.00038 0.00280 0.00224 0.00352 -0.00820 67 3PX 0.00013 0.00131 0.00156 0.00239 -0.00130 68 3PY -0.00035 0.00147 -0.00024 -0.00019 0.00070 69 3PZ 0.00001 -0.00014 -0.00018 -0.00017 0.00010 70 4XX 0.00000 -0.00005 -0.00126 -0.00117 -0.00650 71 4YY 0.00002 -0.00002 -0.00131 -0.00118 -0.00680 72 4ZZ -0.00010 -0.00005 -0.00127 -0.00112 -0.00676 73 4XY -0.00004 0.00001 0.00007 0.00001 -0.00007 74 4XZ -0.00001 0.00002 0.00000 -0.00001 -0.00004 75 4YZ -0.00001 0.00001 0.00000 0.00001 0.00002 76 6 C 1S 0.00049 0.00100 0.11862 -0.10305 0.69212 77 2S -0.00012 0.00018 0.00540 -0.00475 0.03440 78 2PX -0.00011 0.00000 -0.00025 0.00023 0.00010 79 2PY 0.00001 -0.00004 -0.00004 0.00019 0.00007 80 2PZ 0.00000 -0.00005 -0.00002 0.00000 0.00000 81 3S 0.00038 -0.00280 0.00232 -0.00348 -0.00821 82 3PX 0.00013 -0.00131 0.00161 -0.00236 -0.00130 83 3PY 0.00035 0.00147 0.00025 -0.00019 -0.00070 84 3PZ -0.00001 -0.00014 0.00018 -0.00017 -0.00010 85 4XX 0.00000 0.00005 -0.00129 0.00115 -0.00650 86 4YY 0.00002 0.00002 -0.00134 0.00115 -0.00680 87 4ZZ -0.00010 0.00005 -0.00129 0.00110 -0.00677 88 4XY 0.00004 0.00001 -0.00007 0.00000 0.00007 89 4XZ 0.00001 0.00002 0.00000 -0.00001 0.00004 90 4YZ -0.00001 -0.00001 0.00000 -0.00001 0.00002 91 7 H 1S -0.00008 -0.00004 -0.00030 0.00029 0.00003 92 2S 0.00035 0.00029 0.00107 -0.00097 0.00009 93 8 H 1S -0.00006 0.00018 -0.00001 0.00010 0.00002 94 2S 0.00177 0.00206 0.00039 0.00011 0.00007 95 9 H 1S -0.00007 -0.00025 -0.00020 -0.00011 0.00001 96 2S 0.00205 -0.00191 0.00015 0.00052 -0.00008 97 10 H 1S -0.00008 0.00004 -0.00029 -0.00029 0.00003 98 2S 0.00035 -0.00029 0.00105 0.00099 0.00009 99 11 H 1S -0.00003 0.00007 -0.00006 -0.00001 -0.00032 100 2S 0.00011 0.00040 0.00052 0.00052 0.00115 101 12 H 1S -0.00003 -0.00007 -0.00006 0.00001 -0.00032 102 2S 0.00011 -0.00040 0.00053 -0.00051 0.00115 103 13 H 1S -0.00006 -0.00018 -0.00001 -0.00010 0.00002 104 2S 0.00177 -0.00206 0.00039 -0.00010 0.00007 105 14 H 1S -0.00007 0.00025 -0.00020 0.00011 0.00001 106 2S 0.00205 0.00191 0.00017 -0.00051 -0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -10.17787 -0.83033 -0.73572 -0.73537 -0.61221 1 1 C 1S 0.10465 -0.09345 0.01368 -0.12704 0.01629 2 2S 0.00569 0.17796 -0.02661 0.24753 -0.03184 3 2PX -0.00014 -0.00901 0.11129 -0.01552 0.17695 4 2PY -0.00015 -0.05393 0.01226 -0.01929 0.00991 5 2PZ -0.00001 0.00480 0.00837 0.00446 0.02484 6 3S -0.00857 0.11453 -0.02384 0.19632 -0.04512 7 3PX 0.00106 0.00190 0.01988 0.00159 0.04358 8 3PY 0.00328 -0.00372 0.00462 0.00224 0.00773 9 3PZ -0.00016 0.00039 0.00141 0.00040 0.00630 10 4XX -0.00067 0.00322 0.00218 0.00281 0.00229 11 4YY -0.00078 0.00207 -0.00012 0.00072 -0.00003 12 4ZZ -0.00089 -0.00996 0.00166 -0.01210 0.00186 13 4XY 0.00005 0.00092 -0.00963 0.00153 -0.00825 14 4XZ 0.00003 0.00143 0.00122 0.00184 0.00177 15 4YZ -0.00001 -0.00130 -0.00062 -0.00177 -0.00138 16 2 C 1S -0.00158 -0.08891 -0.11038 -0.06491 -0.09969 17 2S -0.00028 0.16584 0.21371 0.12515 0.20104 18 2PX -0.00004 -0.03812 0.02304 -0.04491 0.01753 19 2PY 0.00000 -0.01952 -0.03975 0.06590 0.09942 20 2PZ 0.00002 -0.01078 -0.00825 -0.00042 0.02961 21 3S 0.00343 0.13042 0.18393 0.10930 0.19907 22 3PX -0.00111 -0.00740 0.01052 -0.00691 0.01096 23 3PY -0.00059 -0.00398 -0.00529 0.01486 0.03773 24 3PZ -0.00049 0.00117 -0.00155 0.00203 0.01321 25 4XX -0.00009 0.00180 -0.00533 0.00610 -0.00042 26 4YY -0.00005 0.00131 0.00352 -0.00675 -0.01030 27 4ZZ -0.00004 -0.00319 0.00002 -0.00075 0.00399 28 4XY 0.00001 -0.00046 0.00175 -0.00408 0.00252 29 4XZ 0.00002 0.00094 -0.00126 0.00099 -0.00146 30 4YZ 0.00004 0.00087 0.00149 -0.00243 -0.00407 31 3 C 1S 0.00158 -0.08891 -0.11035 0.06497 0.09969 32 2S 0.00028 0.16585 0.21364 -0.12527 -0.20104 33 2PX 0.00004 -0.03812 0.02306 0.04490 -0.01753 34 2PY 0.00000 0.01952 0.03978 0.06588 0.09942 35 2PZ 0.00002 0.01078 0.00825 -0.00043 0.02961 36 3S -0.00343 0.13042 0.18387 -0.10940 -0.19907 37 3PX 0.00111 -0.00740 0.01053 0.00690 -0.01096 38 3PY -0.00059 0.00398 0.00529 0.01485 0.03773 39 3PZ -0.00049 -0.00117 0.00155 0.00203 0.01321 40 4XX 0.00009 0.00180 -0.00533 -0.00610 0.00042 41 4YY 0.00005 0.00131 0.00352 0.00675 0.01030 42 4ZZ 0.00004 -0.00319 0.00002 0.00075 -0.00399 43 4XY 0.00001 0.00046 -0.00175 -0.00408 0.00252 44 4XZ 0.00002 -0.00094 0.00126 0.00099 -0.00146 45 4YZ -0.00004 0.00087 0.00149 0.00243 0.00407 46 4 C 1S -0.10469 -0.09345 0.01376 0.12703 -0.01629 47 2S -0.00569 0.17797 -0.02674 -0.24751 0.03184 48 2PX 0.00014 -0.00901 0.11130 0.01546 -0.17695 49 2PY -0.00015 0.05393 -0.01228 -0.01929 0.00992 50 2PZ -0.00001 -0.00479 -0.00837 0.00447 0.02484 51 3S 0.00857 0.11453 -0.02394 -0.19631 0.04512 52 3PX -0.00106 0.00190 0.01988 -0.00160 -0.04358 53 3PY 0.00328 0.00372 -0.00462 0.00224 0.00773 54 3PZ -0.00016 -0.00039 -0.00141 0.00040 0.00630 55 4XX 0.00067 0.00322 0.00218 -0.00281 -0.00229 56 4YY 0.00078 0.00207 -0.00012 -0.00072 0.00003 57 4ZZ 0.00089 -0.00996 0.00167 0.01209 -0.00186 58 4XY 0.00005 -0.00092 0.00963 0.00153 -0.00825 59 4XZ 0.00003 -0.00143 -0.00122 0.00184 0.00177 60 4YZ 0.00001 -0.00130 -0.00062 0.00177 0.00138 61 5 C 1S 0.69449 -0.09459 0.10668 0.07109 -0.08167 62 2S 0.03509 0.18048 -0.20842 -0.14118 0.16626 63 2PX 0.00019 0.05321 0.00146 -0.06320 0.01276 64 2PY 0.00030 0.02129 -0.04045 0.08255 -0.10011 65 2PZ -0.00003 -0.00606 0.00473 -0.00072 0.01325 66 3S -0.01776 0.11776 -0.15105 -0.09254 0.12215 67 3PX -0.00407 0.00427 0.01018 0.01017 -0.02883 68 3PY -0.00310 0.00420 -0.00770 0.01913 -0.02990 69 3PZ 0.00057 -0.00032 0.00006 -0.00161 0.00663 70 4XX -0.00622 0.00286 0.00107 -0.00650 0.00382 71 4YY -0.00607 0.00287 -0.00517 0.00716 -0.00766 72 4ZZ -0.00650 -0.01027 0.01055 0.00638 -0.00662 73 4XY -0.00016 -0.00053 -0.00090 0.00511 0.00013 74 4XZ 0.00000 -0.00116 0.00116 0.00107 -0.00079 75 4YZ -0.00006 -0.00143 0.00213 -0.00023 0.00007 76 6 C 1S -0.69422 -0.09458 0.10664 -0.07115 0.08167 77 2S -0.03507 0.18048 -0.20835 0.14130 -0.16626 78 2PX -0.00019 0.05321 0.00149 0.06320 -0.01276 79 2PY 0.00030 -0.02130 0.04050 0.08252 -0.10011 80 2PZ -0.00003 0.00606 -0.00473 -0.00072 0.01325 81 3S 0.01776 0.11776 -0.15100 0.09262 -0.12215 82 3PX 0.00407 0.00427 0.01017 -0.01018 0.02883 83 3PY -0.00310 -0.00420 0.00771 0.01913 -0.02990 84 3PZ 0.00057 0.00032 -0.00006 -0.00161 0.00663 85 4XX 0.00622 0.00286 0.00108 0.00650 -0.00382 86 4YY 0.00607 0.00287 -0.00517 -0.00715 0.00766 87 4ZZ 0.00650 -0.01027 0.01054 -0.00639 0.00662 88 4XY -0.00016 0.00053 0.00090 0.00511 0.00013 89 4XZ 0.00000 0.00116 -0.00116 0.00108 -0.00079 90 4YZ 0.00006 -0.00143 0.00213 0.00023 -0.00007 91 7 H 1S -0.00007 0.03730 -0.00380 0.07613 -0.00677 92 2S -0.00029 0.00380 -0.00141 0.01651 -0.00274 93 8 H 1S -0.00008 0.03979 0.07056 0.04054 0.09369 94 2S -0.00012 0.00520 0.01518 0.00874 0.03607 95 9 H 1S 0.00010 0.04226 0.06651 -0.03891 -0.09245 96 2S -0.00014 0.00201 0.01521 -0.00592 -0.03349 97 10 H 1S 0.00007 0.03730 -0.00384 -0.07613 0.00677 98 2S 0.00029 0.00380 -0.00142 -0.01651 0.00274 99 11 H 1S -0.00031 0.03718 -0.06379 -0.03933 0.07810 100 2S 0.00038 0.00395 -0.01384 -0.00178 0.02240 101 12 H 1S 0.00031 0.03718 -0.06377 0.03936 -0.07810 102 2S -0.00038 0.00395 -0.01384 0.00178 -0.02240 103 13 H 1S 0.00008 0.03979 0.07054 -0.04058 -0.09369 104 2S 0.00012 0.00520 0.01518 -0.00874 -0.03607 105 14 H 1S -0.00010 0.04226 0.06654 0.03888 0.09245 106 2S 0.00014 0.00201 0.01522 0.00591 0.03349 11 12 13 14 15 O O O O O Eigenvalues -- -0.58446 -0.50004 -0.47833 -0.44085 -0.41872 1 1 C 1S -0.10292 -0.00688 0.05631 -0.03376 -0.00098 2 2S 0.21024 0.01446 -0.11778 0.06939 0.00219 3 2PX 0.00104 0.00918 -0.07470 -0.02570 0.27578 4 2PY 0.07193 0.21195 -0.11413 0.02895 0.02925 5 2PZ -0.00557 -0.01758 0.04628 0.07939 0.04496 6 3S 0.17035 0.03056 -0.11274 0.10029 0.02271 7 3PX 0.01070 -0.00296 -0.03219 -0.00655 0.08240 8 3PY 0.04305 0.07097 -0.05183 0.00770 -0.00394 9 3PZ -0.00323 -0.00528 0.02094 0.03989 0.01918 10 4XX -0.00756 0.00271 0.01118 -0.00917 -0.00184 11 4YY 0.00439 0.00176 -0.01041 0.00484 0.00390 12 4ZZ -0.00847 0.00017 0.00537 -0.00095 0.00010 13 4XY 0.00032 -0.00083 0.00115 0.00101 -0.00536 14 4XZ 0.00038 0.00032 0.00338 0.00302 0.00175 15 4YZ -0.00153 -0.00080 -0.00041 -0.00484 -0.00176 16 2 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0.16990 53 3PY 1.22250 0.56788 -0.00257 0.05653 0.85184 54 3PZ -0.16892 -0.05270 -0.07940 0.22484 -0.09920 55 4XX 0.21568 0.68302 0.29625 0.13858 0.62310 56 4YY 0.23370 -0.34926 -0.40768 0.04561 -0.50563 57 4ZZ -0.39471 -0.41668 -0.00539 -0.09940 -0.22906 58 4XY -0.03762 -0.42097 0.68195 -0.68654 0.05439 59 4XZ 0.00403 0.05521 -0.10099 0.02794 -0.13907 60 4YZ -0.10760 0.00880 0.01541 0.08048 0.01790 61 5 C 1S 0.05508 0.02915 -0.02168 -0.00170 0.06892 62 2S 0.25909 -0.14799 0.12178 -0.12392 -0.12089 63 2PX -0.12383 -0.40755 0.20008 -0.30920 -0.09488 64 2PY 0.12469 0.32702 0.02924 0.35801 -0.04428 65 2PZ 0.01397 0.00151 -0.02691 -0.01022 0.01966 66 3S -2.80696 -1.17317 0.94708 -0.19944 -2.16167 67 3PX -1.68147 -0.58117 0.38102 -0.92232 -0.91650 68 3PY -0.31061 0.23175 -0.46187 1.51642 -0.72023 69 3PZ 0.16344 0.06147 -0.01668 -0.13952 0.13610 70 4XX -0.48050 -0.20584 0.52546 -0.62878 0.36375 71 4YY 0.13549 -0.13662 -0.29275 0.50944 -0.49413 72 4ZZ 0.39249 0.27611 -0.15106 0.06868 0.33068 73 4XY 0.16978 0.45923 -0.09804 0.50825 0.63116 74 4XZ 0.11264 0.08319 -0.08957 -0.01947 -0.07728 75 4YZ -0.01787 -0.14814 -0.00399 -0.07892 0.07706 76 6 C 1S -0.05508 0.02916 -0.02168 0.00170 -0.06892 77 2S -0.25910 -0.14797 0.12178 0.12392 0.12089 78 2PX 0.12381 -0.40756 0.20008 0.30920 0.09488 79 2PY 0.12467 -0.32702 -0.02924 0.35801 -0.04429 80 2PZ 0.01396 -0.00150 0.02690 -0.01022 0.01966 81 3S 2.80688 -1.17334 0.94708 0.19943 2.16168 82 3PX 1.68143 -0.58129 0.38104 0.92234 0.91649 83 3PY -0.31064 -0.23174 0.46187 1.51640 -0.72024 84 3PZ 0.16343 -0.06147 0.01668 -0.13953 0.13610 85 4XX 0.48049 -0.20588 0.52547 0.62879 -0.36374 86 4YY -0.13550 -0.13660 -0.29275 -0.50945 0.49411 87 4ZZ -0.39247 0.27614 -0.15106 -0.06868 -0.33068 88 4XY 0.16974 -0.45926 0.09803 0.50823 0.63117 89 4XZ 0.11262 -0.08319 0.08957 -0.01948 -0.07728 90 4YZ 0.01785 -0.14813 -0.00399 0.07892 -0.07707 91 7 H 1S 0.15190 0.16003 0.21714 0.04079 -0.22389 92 2S -0.31256 0.03315 -0.09606 0.00753 -0.03997 93 8 H 1S 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0.00122 0.00952 0.00281 -0.01213 -0.01317 6 3S 0.21851 -0.92598 0.64622 1.75727 -0.49678 7 3PX -0.00099 0.00707 -0.23903 0.07669 0.29172 8 3PY 0.06475 0.08805 -0.13445 -0.38670 0.17296 9 3PZ 0.01155 -0.00377 0.01990 0.05658 0.02449 10 4XX -0.56050 1.14344 -0.54854 -1.27938 0.26086 11 4YY -0.63421 1.14069 -0.56489 -1.03617 0.20629 12 4ZZ -0.62113 1.14574 -0.50515 -1.00087 0.17272 13 4XY 0.02982 0.02960 -0.16090 -0.00758 0.14298 14 4XZ 0.00874 0.00427 0.01757 -0.02202 -0.01271 15 4YZ -0.00425 -0.00611 -0.02703 0.01574 -0.00510 16 2 C 1S -0.10923 0.10172 -0.26800 0.21112 0.25157 17 2S 0.65521 -0.47939 1.46592 -1.14488 -1.35271 18 2PX -0.04870 0.05337 0.01453 -0.09647 -0.02201 19 2PY -0.00695 -0.06340 -0.02083 0.03427 -0.06110 20 2PZ -0.00102 0.02263 -0.00842 -0.00719 -0.01441 21 3S 0.37530 -0.49110 1.04331 -1.31500 -1.70465 22 3PX 0.07367 -0.07370 0.01544 0.23963 0.01035 23 3PY 0.07786 0.08849 0.09998 -0.06730 0.11132 24 3PZ -0.06354 -0.06808 0.02997 -0.05082 0.00411 25 4XX -0.37993 0.24186 -0.99020 0.92797 0.91066 26 4YY -0.36678 0.38545 -0.88882 0.76205 1.08005 27 4ZZ -0.42402 0.39042 -1.04280 0.77955 0.93634 28 4XY -0.04470 0.08147 -0.02232 -0.11039 -0.00121 29 4XZ 0.01353 -0.02399 0.01690 0.03962 -0.00470 30 4YZ 0.00638 0.02839 0.02391 -0.06213 0.05242 31 3 C 1S -0.10923 -0.10173 -0.26800 0.21111 -0.25158 32 2S 0.65521 0.47944 1.46591 -1.14482 1.35275 33 2PX -0.04870 -0.05337 0.01454 -0.09647 0.02201 34 2PY 0.00695 -0.06340 0.02083 -0.03427 -0.06110 35 2PZ 0.00102 0.02263 0.00842 0.00719 -0.01441 36 3S 0.37530 0.49114 1.04328 -1.31494 1.70470 37 3PX 0.07367 0.07371 0.01544 0.23963 -0.01036 38 3PY -0.07786 0.08848 -0.09999 0.06730 0.11132 39 3PZ 0.06354 -0.06808 -0.02996 0.05082 0.00410 40 4XX -0.37993 -0.24189 -0.99019 0.92793 -0.91069 41 4YY -0.36678 -0.38549 -0.88881 0.76200 -1.08008 42 4ZZ -0.42402 -0.39046 -1.04279 0.77952 -0.93637 43 4XY 0.04470 0.08147 0.02232 0.11039 -0.00122 44 4XZ -0.01353 -0.02399 -0.01690 -0.03962 -0.00470 45 4YZ 0.00638 -0.02839 0.02391 -0.06213 -0.05242 46 4 C 1S -0.16089 -0.29554 -0.13843 -0.26720 -0.05309 47 2S 1.13914 1.82634 0.78098 1.55319 0.20454 48 2PX -0.08435 -0.01639 0.17217 0.03285 0.17192 49 2PY 0.06925 -0.04816 -0.06424 -0.14179 -0.07192 50 2PZ -0.00122 0.00951 -0.00281 0.01213 -0.01318 51 3S 0.21850 0.92600 0.64620 1.75729 0.49670 52 3PX -0.00099 -0.00708 -0.23902 0.07669 -0.29172 53 3PY -0.06476 0.08805 0.13446 0.38670 0.17295 54 3PZ -0.01155 -0.00377 -0.01990 -0.05658 0.02449 55 4XX -0.56050 -1.14347 -0.54850 -1.27939 -0.26080 56 4YY -0.63421 -1.14071 -0.56485 -1.03617 -0.20625 57 4ZZ -0.62112 -1.14576 -0.50511 -1.00087 -0.17268 58 4XY -0.02982 0.02960 0.16090 0.00759 0.14298 59 4XZ -0.00874 0.00427 -0.01757 0.02202 -0.01271 60 4YZ -0.00425 0.00611 -0.02703 0.01574 0.00510 61 5 C 1S -0.26884 -0.14338 0.19145 0.08647 0.24383 62 2S 1.78586 0.95065 -1.03617 -0.44282 -1.42762 63 2PX 0.01786 0.10157 0.15715 0.15347 0.11874 64 2PY 0.03940 -0.14693 -0.06954 -0.10595 0.06539 65 2PZ -0.00564 0.00247 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0.45128 -1.00441 86 4YY -0.95427 0.63191 0.64983 0.35829 -1.15943 87 4ZZ -1.03952 0.56869 0.73403 0.30039 -0.90414 88 4XY 0.00669 -0.05383 0.07808 0.12359 -0.10721 89 4XZ -0.00892 0.00126 0.00380 0.01384 0.00876 90 4YZ -0.01473 -0.01803 0.01868 0.00939 0.02275 91 7 H 1S 0.08173 -0.12136 0.07266 0.07889 -0.02867 92 2S -0.14577 0.20297 -0.08891 -0.14043 0.00941 93 8 H 1S 0.02633 -0.02695 0.07567 -0.03952 -0.02451 94 2S -0.16208 0.09955 -0.26459 0.15527 0.27030 95 9 H 1S 0.06053 0.02623 0.09167 -0.00660 0.01737 96 2S -0.11493 -0.19260 -0.31347 0.20056 -0.29513 97 10 H 1S 0.08173 0.12137 0.07266 0.07889 0.02866 98 2S -0.14577 -0.20297 -0.08890 -0.14043 -0.00940 99 11 H 1S 0.12415 0.05411 -0.07381 -0.03067 -0.07095 100 2S -0.23412 -0.08892 0.08404 0.04323 0.13597 101 12 H 1S 0.12415 -0.05411 -0.07381 -0.03067 0.07095 102 2S -0.23413 0.08892 0.08404 0.04322 -0.13597 103 13 H 1S 0.02633 0.02695 0.07566 -0.03952 0.02452 104 2S -0.16208 -0.09956 -0.26459 0.15525 -0.27030 105 14 H 1S 0.06053 -0.02623 0.09167 -0.00660 -0.01737 106 2S -0.11493 0.19259 -0.31348 0.20057 0.29513 106 V Eigenvalues -- 4.62033 1 1 C 1S -0.16908 2 2S 0.92146 3 2PX 0.08600 4 2PY 0.12303 5 2PZ -0.00989 6 3S 2.13783 7 3PX 0.06483 8 3PY -0.63152 9 3PZ 0.06438 10 4XX -0.95370 11 4YY -0.66621 12 4ZZ -0.59260 13 4XY -0.01992 14 4XZ -0.05755 15 4YZ -0.00375 16 2 C 1S 0.25036 17 2S -1.24738 18 2PX -0.06454 19 2PY -0.01954 20 2PZ -0.04235 21 3S -2.67272 22 3PX 0.31694 23 3PY 0.26510 24 3PZ 0.16839 25 4XX 0.99670 26 4YY 1.09064 27 4ZZ 0.86846 28 4XY -0.09844 29 4XZ 0.00777 30 4YZ 0.02366 31 3 C 1S -0.25036 32 2S 1.24738 33 2PX 0.06454 34 2PY -0.01954 35 2PZ -0.04235 36 3S 2.67272 37 3PX -0.31694 38 3PY 0.26511 39 3PZ 0.16840 40 4XX -0.99670 41 4YY -1.09063 42 4ZZ -0.86846 43 4XY -0.09844 44 4XZ 0.00777 45 4YZ -0.02366 46 4 C 1S 0.16908 47 2S -0.92146 48 2PX -0.08600 49 2PY 0.12303 50 2PZ -0.00989 51 3S -2.13785 52 3PX -0.06484 53 3PY -0.63153 54 3PZ 0.06438 55 4XX 0.95370 56 4YY 0.66621 57 4ZZ 0.59260 58 4XY 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0.00641 43 4XY 0.00980 44 4XZ 0.00713 45 4YZ 0.00530 46 4 C 1S 1.99186 47 2S 0.70819 48 2PX 0.74659 49 2PY 0.73950 50 2PZ 0.56640 51 3S 0.52844 52 3PX 0.17775 53 3PY 0.23345 54 3PZ 0.41767 55 4XX 0.00061 56 4YY 0.01392 57 4ZZ -0.02388 58 4XY 0.00956 59 4XZ 0.00669 60 4YZ 0.00182 61 5 C 1S 1.99184 62 2S 0.70838 63 2PX 0.76080 64 2PY 0.73433 65 2PZ 0.57778 66 3S 0.50171 67 3PX 0.19968 68 3PY 0.19937 69 3PZ 0.43310 70 4XX 0.01116 71 4YY 0.00135 72 4ZZ -0.02373 73 4XY 0.01177 74 4XZ 0.00373 75 4YZ 0.00530 76 6 C 1S 1.99184 77 2S 0.70838 78 2PX 0.76080 79 2PY 0.73433 80 2PZ 0.57778 81 3S 0.50171 82 3PX 0.19968 83 3PY 0.19937 84 3PZ 0.43310 85 4XX 0.01116 86 4YY 0.00135 87 4ZZ -0.02373 88 4XY 0.01177 89 4XZ 0.00373 90 4YZ 0.00530 91 7 H 1S 0.53325 92 2S 0.34186 93 8 H 1S 0.52697 94 2S 0.33316 95 9 H 1S 0.52383 96 2S 0.32856 97 10 H 1S 0.53325 98 2S 0.34186 99 11 H 1S 0.53372 100 2S 0.34368 101 12 H 1S 0.53372 102 2S 0.34368 103 13 H 1S 0.52697 104 2S 0.33316 105 14 H 1S 0.52383 106 2S 0.32856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922821 0.372522 -0.028675 -0.037670 -0.031664 0.670244 2 C 0.372522 5.040180 0.362515 -0.028676 -0.028924 -0.030641 3 C -0.028675 0.362515 5.040181 0.372521 -0.030641 -0.028925 4 C -0.037670 -0.028676 0.372521 4.922818 0.670245 -0.031664 5 C -0.031664 -0.028924 -0.030641 0.670245 4.825976 0.429171 6 C 0.670244 -0.030641 -0.028925 -0.031664 0.429171 4.825978 7 H 0.361651 -0.055435 0.004289 0.000227 0.005227 -0.035668 8 H -0.030324 0.365526 -0.032530 0.003500 0.000788 0.002299 9 H 0.001170 -0.035408 0.360147 -0.041574 -0.006252 0.003189 10 H 0.000227 0.004289 -0.055435 0.361651 -0.035668 0.005227 11 H 0.006189 -0.000089 0.006349 -0.049847 0.361992 -0.049162 12 H -0.049847 0.006349 -0.000089 0.006189 -0.049162 0.361992 13 H 0.003500 -0.032531 0.365526 -0.030324 0.002299 0.000788 14 H -0.041575 0.360148 -0.035408 0.001170 0.003189 -0.006252 7 8 9 10 11 12 1 C 0.361651 -0.030324 0.001170 0.000227 0.006189 -0.049847 2 C -0.055435 0.365526 -0.035408 0.004289 -0.000089 0.006349 3 C 0.004289 -0.032530 0.360147 -0.055435 0.006349 -0.000089 4 C 0.000227 0.003500 -0.041574 0.361651 -0.049847 0.006189 5 C 0.005227 0.000788 -0.006252 -0.035668 0.361992 -0.049162 6 C -0.035668 0.002299 0.003189 0.005227 -0.049162 0.361992 7 H 0.604646 -0.004140 -0.000053 0.000012 -0.000167 -0.007567 8 H -0.004140 0.600981 -0.009103 -0.000150 0.000009 -0.000145 9 H -0.000053 -0.009103 0.609689 0.002231 -0.000180 0.000013 10 H 0.000012 -0.000150 0.002231 0.604647 -0.007567 -0.000167 11 H -0.000167 0.000009 -0.000180 -0.007567 0.615757 -0.005758 12 H -0.007567 -0.000145 0.000013 -0.000167 -0.005758 0.615757 13 H -0.000150 0.001298 -0.037872 -0.004140 -0.000145 0.000009 14 H 0.002232 -0.037872 0.006398 -0.000053 0.000013 -0.000180 13 14 1 C 0.003500 -0.041575 2 C -0.032531 0.360148 3 C 0.365526 -0.035408 4 C -0.030324 0.001170 5 C 0.002299 0.003189 6 C 0.000788 -0.006252 7 H -0.000150 0.002232 8 H 0.001298 -0.037872 9 H -0.037872 0.006398 10 H -0.004140 -0.000053 11 H -0.000145 0.000013 12 H 0.000009 -0.000180 13 H 0.600981 -0.009103 14 H -0.009103 0.609689 Mulliken charges: 1 1 C -0.118569 2 C -0.299823 3 C -0.299823 4 C -0.118568 5 C -0.116576 6 C -0.116576 7 H 0.124895 8 H 0.139863 9 H 0.147605 10 H 0.124895 11 H 0.122604 12 H 0.122605 13 H 0.139863 14 H 0.147605 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006326 2 C -0.012355 3 C -0.012355 4 C 0.006327 5 C 0.006029 6 C 0.006028 Electronic spatial extent (au): = 510.8954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4274 Y= 0.0000 Z= 0.0000 Tot= 0.4274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1728 YY= -34.7568 ZZ= -38.5359 XY= 0.0000 XZ= 0.0000 YZ= -0.4009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6491 YY= 1.0650 ZZ= -2.7141 XY= 0.0000 XZ= 0.0000 YZ= -0.4009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6532 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.6961 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.9724 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.4086 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9587 YYYY= -298.6329 ZZZZ= -58.1537 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0001 YYYZ= -3.7690 ZZZX= 0.0000 ZZZY= 1.5737 XXYY= -104.0344 XXZZ= -65.0894 YYZZ= -66.6055 XXYZ= -2.9579 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.183746993315D+02 E-N=-9.765340758476D+02 KE= 2.310712431724D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186316 15.882195 2 O -10.186116 15.887970 3 O -10.180665 15.878400 4 O -10.180661 15.878963 5 O -10.178186 15.878754 6 O -10.177866 15.886297 7 O -0.830328 1.424499 8 O -0.735721 1.479396 9 O -0.735374 1.570456 10 O -0.612211 1.435767 11 O -0.584461 1.399977 12 O -0.500036 0.935356 13 O -0.478326 1.209563 14 O -0.440854 1.000957 15 O -0.418723 1.378069 16 O -0.408696 1.207521 17 O -0.383872 1.203019 18 O -0.363573 1.065269 19 O -0.329080 1.375283 20 O -0.311837 1.341019 21 O -0.300704 1.026240 22 O -0.203251 1.190652 23 V -0.017218 1.267645 24 V 0.088375 1.113503 25 V 0.097557 1.113885 26 V 0.134113 0.915275 27 V 0.137006 1.050498 28 V 0.149963 1.000511 29 V 0.168559 1.266039 30 V 0.174846 1.226505 31 V 0.194429 1.177222 32 V 0.216019 1.086247 33 V 0.236952 1.438301 34 V 0.262686 1.660740 35 V 0.266430 1.448096 36 V 0.347023 1.431909 37 V 0.425239 1.886642 38 V 0.487089 1.512803 39 V 0.501631 1.713238 40 V 0.528901 1.953598 41 V 0.547215 1.769010 42 V 0.584233 2.162206 43 V 0.588211 1.974600 44 V 0.608545 2.151736 45 V 0.610813 2.059654 46 V 0.637011 2.108629 47 V 0.648290 2.478116 48 V 0.656118 2.009257 49 V 0.660843 2.312476 50 V 0.716892 2.239094 51 V 0.732899 2.198530 52 V 0.767231 2.558077 53 V 0.832926 2.604754 54 V 0.852454 2.738867 55 V 0.856919 2.494081 56 V 0.867474 2.719551 57 V 0.876752 2.633539 58 V 0.907076 2.702633 59 V 0.910156 2.464703 60 V 0.938454 2.609116 61 V 0.944770 2.675868 62 V 0.968009 2.497530 63 V 1.046877 2.081430 64 V 1.061015 2.261048 65 V 1.076344 2.200228 66 V 1.168274 2.278638 67 V 1.235485 2.286487 68 V 1.347805 2.475583 69 V 1.365514 2.406429 70 V 1.411447 2.460090 71 V 1.495036 2.629070 72 V 1.515409 2.709070 73 V 1.583224 2.714455 74 V 1.620746 2.786974 75 V 1.724151 3.066722 76 V 1.752731 2.802999 77 V 1.851438 3.071418 78 V 1.872404 3.152890 79 V 1.875323 3.142539 80 V 1.932597 3.326742 81 V 1.962232 3.505125 82 V 2.009109 3.468284 83 V 2.042856 3.295320 84 V 2.063976 3.407149 85 V 2.166097 3.491671 86 V 2.196661 3.570117 87 V 2.218113 3.541112 88 V 2.239637 3.489052 89 V 2.338435 3.661979 90 V 2.361755 3.714623 91 V 2.394864 3.749316 92 V 2.512825 3.905895 93 V 2.540012 4.147556 94 V 2.567603 3.887449 95 V 2.618650 4.105445 96 V 2.678654 4.283533 97 V 2.691505 4.612004 98 V 2.749277 4.433999 99 V 2.960329 4.843825 100 V 3.200469 4.950063 101 V 4.094919 10.158859 102 V 4.165710 10.207408 103 V 4.171299 10.224786 104 V 4.363695 10.191241 105 V 4.390802 10.253023 106 V 4.620327 10.358527 Total kinetic energy from orbitals= 2.310712431724D+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 -0.001484504 -0.004603458 0.003885415 2 6 0.008396108 -0.000065997 -0.004633377 3 6 0.008397765 0.000066175 0.004633487 4 6 -0.001483542 0.004604703 -0.003885587 5 6 0.001092404 -0.000077789 -0.001532944 6 6 0.001093620 0.000076874 0.001532870 7 1 -0.004402820 -0.001349643 -0.000328289 8 1 -0.004448776 0.002300326 -0.004577151 9 1 -0.000444276 -0.000076307 -0.005049050 10 1 -0.004402579 0.001349335 0.000328064 11 1 0.001289721 0.003305107 0.000437392 12 1 0.001289858 -0.003305222 -0.000437124 13 1 -0.004449132 -0.002300351 0.004577426 14 1 -0.000443847 0.000076247 0.005048869 ------------------------------------------------------------------- Cartesian Forces: Max 0.008397765 RMS 0.003379573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006621243 RMS 0.002402472 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03704 0.03851 0.05425 Eigenvalues --- 0.05795 0.09484 0.09546 0.09666 0.12227 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21054 Eigenvalues --- 0.21197 0.21999 0.27766 0.31022 0.31651 Eigenvalues --- 0.32384 0.32384 0.32888 0.32888 0.35141 Eigenvalues --- 0.35141 0.35177 0.35177 0.35487 0.53760 Eigenvalues --- 0.55625 RFO step: Lambda=-2.16941829D-03 EMin= 5.33662832D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02480829 RMS(Int)= 0.00052442 Iteration 2 RMS(Cart)= 0.00054449 RMS(Int)= 0.00025727 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83801 0.00594 0.00000 0.01763 0.01763 2.85564 R2 2.53654 -0.00178 0.00000 -0.00273 -0.00266 2.53388 R3 2.05389 0.00117 0.00000 0.00332 0.00332 2.05720 R4 2.91136 0.00332 0.00000 0.01026 0.01007 2.92143 R5 2.09248 -0.00662 0.00000 -0.02000 -0.02000 2.07248 R6 2.10147 -0.00499 0.00000 -0.01531 -0.01531 2.08616 R7 2.83800 0.00594 0.00000 0.01763 0.01763 2.85563 R8 2.10147 -0.00499 0.00000 -0.01531 -0.01531 2.08616 R9 2.09248 -0.00662 0.00000 -0.02000 -0.02000 2.07248 R10 2.53654 -0.00178 0.00000 -0.00273 -0.00266 2.53388 R11 2.05389 0.00117 0.00000 0.00332 0.00332 2.05720 R12 2.76790 0.00395 0.00000 0.01206 0.01214 2.78005 R13 2.05447 0.00026 0.00000 0.00073 0.00073 2.05520 R14 2.05447 0.00026 0.00000 0.00073 0.00073 2.05520 A1 2.12768 -0.00197 0.00000 -0.01437 -0.01466 2.11302 A2 2.01882 0.00546 0.00000 0.03439 0.03415 2.05297 A3 2.13624 -0.00351 0.00000 -0.02111 -0.02126 2.11499 A4 1.97860 0.00002 0.00000 -0.00628 -0.00681 1.97179 A5 1.92578 -0.00070 0.00000 -0.00309 -0.00308 1.92270 A6 1.88455 0.00056 0.00000 0.00736 0.00770 1.89225 A7 1.90964 0.00067 0.00000 0.00590 0.00620 1.91584 A8 1.91223 0.00014 0.00000 0.00593 0.00592 1.91814 A9 1.84835 -0.00073 0.00000 -0.01003 -0.01011 1.83824 A10 1.97860 0.00001 0.00000 -0.00628 -0.00681 1.97179 A11 1.91223 0.00014 0.00000 0.00593 0.00592 1.91815 A12 1.90963 0.00067 0.00000 0.00590 0.00620 1.91583 A13 1.88455 0.00056 0.00000 0.00736 0.00770 1.89226 A14 1.92578 -0.00070 0.00000 -0.00309 -0.00308 1.92269 A15 1.84835 -0.00073 0.00000 -0.01003 -0.01010 1.83824 A16 2.12768 -0.00197 0.00000 -0.01437 -0.01466 2.11302 A17 2.01882 0.00546 0.00000 0.03439 0.03415 2.05297 A18 2.13624 -0.00351 0.00000 -0.02111 -0.02126 2.11498 A19 2.10499 0.00167 0.00000 0.00535 0.00523 2.11022 A20 2.13632 -0.00443 0.00000 -0.02482 -0.02495 2.11137 A21 2.04187 0.00276 0.00000 0.01953 0.01939 2.06126 A22 2.10499 0.00167 0.00000 0.00535 0.00523 2.11022 A23 2.13632 -0.00443 0.00000 -0.02482 -0.02495 2.11137 A24 2.04187 0.00276 0.00000 0.01953 0.01939 2.06126 D1 0.40875 0.00058 0.00000 0.03978 0.03973 0.44848 D2 2.55750 0.00093 0.00000 0.04061 0.04059 2.59809 D3 -1.71317 -0.00001 0.00000 0.03113 0.03121 -1.68196 D4 -2.76405 -0.00019 0.00000 0.00077 0.00036 -2.76369 D5 -0.61530 0.00016 0.00000 0.00159 0.00123 -0.61408 D6 1.39721 -0.00078 0.00000 -0.00788 -0.00815 1.38906 D7 -0.02732 0.00014 0.00000 0.00090 0.00102 -0.02630 D8 3.11686 -0.00058 0.00000 -0.03035 -0.02974 3.08712 D9 -3.13560 0.00080 0.00000 0.04155 0.04080 -3.09480 D10 0.00858 0.00008 0.00000 0.01030 0.01003 0.01861 D11 -0.56989 -0.00121 0.00000 -0.06004 -0.06032 -0.63021 D12 1.53646 -0.00039 0.00000 -0.05061 -0.05083 1.48563 D13 -2.72750 -0.00081 0.00000 -0.05600 -0.05613 -2.78362 D14 -2.72750 -0.00081 0.00000 -0.05600 -0.05613 -2.78363 D15 -0.62114 0.00002 0.00000 -0.04657 -0.04664 -0.66778 D16 1.39808 -0.00040 0.00000 -0.05196 -0.05193 1.34615 D17 1.53645 -0.00039 0.00000 -0.05061 -0.05083 1.48563 D18 -2.64037 0.00044 0.00000 -0.04118 -0.04134 -2.68171 D19 -0.62115 0.00002 0.00000 -0.04657 -0.04663 -0.66778 D20 0.40874 0.00058 0.00000 0.03979 0.03973 0.44847 D21 -2.76406 -0.00019 0.00000 0.00078 0.00037 -2.76370 D22 -1.71319 -0.00001 0.00000 0.03115 0.03122 -1.68197 D23 1.39719 -0.00078 0.00000 -0.00787 -0.00815 1.38905 D24 2.55748 0.00093 0.00000 0.04062 0.04060 2.59808 D25 -0.61532 0.00016 0.00000 0.00160 0.00123 -0.61409 D26 -0.02730 0.00014 0.00000 0.00089 0.00101 -0.02629 D27 3.11687 -0.00058 0.00000 -0.03036 -0.02975 3.08712 D28 -3.13558 0.00080 0.00000 0.04155 0.04079 -3.09479 D29 0.00859 0.00008 0.00000 0.01030 0.01003 0.01862 D30 -0.18600 -0.00064 0.00000 -0.02405 -0.02431 -0.21032 D31 2.95314 0.00002 0.00000 0.00550 0.00552 2.95866 D32 2.95315 0.00002 0.00000 0.00550 0.00552 2.95867 D33 -0.19089 0.00069 0.00000 0.03504 0.03536 -0.15554 Item Value Threshold Converged? Maximum Force 0.006621 0.000450 NO RMS Force 0.002402 0.000300 NO Maximum Displacement 0.089518 0.001800 NO RMS Displacement 0.024942 0.001200 NO Predicted change in Energy=-1.135544D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.410781 0.687964 0.022549 2 6 0 -1.088022 1.367905 -0.244891 3 6 0 -1.088024 2.863286 0.147291 4 6 0 -2.410788 3.543220 -0.120145 5 6 0 -3.554903 2.844513 -0.147448 6 6 0 -3.554900 1.386666 0.049849 7 1 0 -2.409675 -0.395838 0.124902 8 1 0 -0.281032 0.845881 0.283346 9 1 0 -0.851438 2.970389 1.220257 10 1 0 -2.409688 4.627023 -0.222490 11 1 0 -4.511361 3.342168 -0.290009 12 1 0 -4.511355 0.889006 0.192412 13 1 0 -0.281041 3.385314 -0.380951 14 1 0 -0.851441 1.260806 -1.317858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511137 0.000000 3 C 2.548975 1.545953 0.000000 4 C 2.858819 2.548974 1.511137 0.000000 5 C 2.447165 2.876694 2.484494 1.340872 0.000000 6 C 1.340871 2.484494 2.876695 2.447165 1.471137 7 H 1.088625 2.234794 3.516980 3.946672 3.447549 8 H 2.151460 1.096711 2.177079 3.460390 3.859837 9 H 3.012560 2.184167 1.103947 2.134569 3.032356 10 H 3.946673 3.516980 2.234792 1.088625 2.120021 11 H 3.399254 3.952089 3.484221 2.116999 1.087565 12 H 2.116999 3.484221 3.952090 3.399254 2.203250 13 H 3.460390 2.177078 1.096711 2.151459 3.326434 14 H 2.134568 1.103947 2.184165 3.012556 3.344651 6 7 8 9 10 6 C 0.000000 7 H 2.120021 0.000000 8 H 3.326436 2.469430 0.000000 9 H 3.344659 3.867737 2.390962 0.000000 10 H 3.447549 5.034859 4.368533 2.693343 0.000000 11 H 2.203251 4.308355 4.945287 3.976702 2.464232 12 H 1.087565 2.464233 4.231520 4.334007 4.308354 13 H 3.859836 4.368533 2.624884 1.749681 2.469430 14 H 3.032351 2.693347 1.749681 3.060180 3.867735 11 12 13 14 11 H 0.000000 12 H 2.500147 0.000000 13 H 4.231518 4.945287 0.000000 14 H 4.334000 3.976698 2.390959 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121008 1.428189 -0.058990 2 6 0 1.201768 0.745992 0.202555 3 6 0 1.201801 -0.745939 -0.202554 4 6 0 -0.120945 -1.428194 0.058988 5 6 0 -1.265077 -0.729778 0.092337 6 6 0 -1.265110 0.729723 -0.092336 7 1 0 -0.119929 2.512836 -0.151959 8 1 0 2.008744 1.272588 -0.321145 9 1 0 1.438390 -0.843747 -1.276407 10 1 0 -0.119819 -2.512842 0.151949 11 1 0 -2.221523 -1.228671 0.230586 12 1 0 -2.221578 1.228574 -0.230586 13 1 0 2.008798 -1.272500 0.321150 14 1 0 1.438346 0.843807 1.276409 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0297859 5.0254539 2.6431348 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1141037259 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\cyclohexadiene_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001398 0.000000 -0.000014 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418609044 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001760873 -0.000968318 0.000031410 2 6 0.000712309 0.000845982 -0.000507740 3 6 0.000712746 -0.000846056 0.000507658 4 6 0.001760456 0.000968472 -0.000031295 5 6 -0.001301760 -0.002746289 0.001188831 6 6 -0.001301886 0.002746378 -0.001188745 7 1 -0.000939159 0.000383901 0.000531552 8 1 0.000366264 0.000382354 0.000023871 9 1 -0.000787560 -0.000559667 -0.000213991 10 1 -0.000939174 -0.000383938 -0.000531722 11 1 0.000189043 0.000494303 -0.000201629 12 1 0.000189039 -0.000494300 0.000201628 13 1 0.000366219 -0.000382401 -0.000023818 14 1 -0.000787407 0.000559580 0.000213991 ------------------------------------------------------------------- Cartesian Forces: Max 0.002746378 RMS 0.000952766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002059749 RMS 0.000496581 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-1.14D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5781D-01 Trust test= 1.05D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01272 0.01481 0.01641 0.01993 Eigenvalues --- 0.02067 0.02349 0.03714 0.03919 0.05403 Eigenvalues --- 0.05905 0.09466 0.09518 0.09752 0.12182 Eigenvalues --- 0.13968 0.15957 0.15996 0.15998 0.20854 Eigenvalues --- 0.21215 0.21999 0.28133 0.30902 0.31013 Eigenvalues --- 0.32241 0.32384 0.32888 0.33075 0.35139 Eigenvalues --- 0.35141 0.35177 0.35193 0.37441 0.53757 Eigenvalues --- 0.56295 RFO step: Lambda=-2.37178613D-04 EMin= 5.05167596D-03 Quartic linear search produced a step of 0.10532. Iteration 1 RMS(Cart)= 0.02038305 RMS(Int)= 0.00023771 Iteration 2 RMS(Cart)= 0.00026527 RMS(Int)= 0.00007450 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85564 0.00044 0.00186 0.00086 0.00270 2.85833 R2 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R3 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R4 2.92143 -0.00141 0.00106 -0.00656 -0.00559 2.91584 R5 2.07248 0.00010 -0.00211 0.00061 -0.00150 2.07098 R6 2.08616 -0.00043 -0.00161 -0.00126 -0.00287 2.08329 R7 2.85563 0.00044 0.00186 0.00086 0.00270 2.85833 R8 2.08616 -0.00043 -0.00161 -0.00126 -0.00287 2.08329 R9 2.07248 0.00010 -0.00211 0.00061 -0.00150 2.07098 R10 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R11 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R12 2.78005 -0.00206 0.00128 -0.00561 -0.00427 2.77578 R13 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R14 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 A1 2.11302 0.00010 -0.00154 -0.00219 -0.00389 2.10913 A2 2.05297 0.00099 0.00360 0.00778 0.01141 2.06438 A3 2.11499 -0.00108 -0.00224 -0.00562 -0.00782 2.10717 A4 1.97179 -0.00007 -0.00072 -0.00597 -0.00698 1.96481 A5 1.92270 0.00034 -0.00032 0.00656 0.00631 1.92901 A6 1.89225 0.00000 0.00081 -0.00158 -0.00069 1.89157 A7 1.91584 -0.00041 0.00065 -0.00197 -0.00119 1.91465 A8 1.91814 -0.00011 0.00062 -0.00211 -0.00145 1.91669 A9 1.83824 0.00028 -0.00106 0.00588 0.00478 1.84302 A10 1.97179 -0.00007 -0.00072 -0.00597 -0.00698 1.96481 A11 1.91815 -0.00011 0.00062 -0.00211 -0.00146 1.91669 A12 1.91583 -0.00041 0.00065 -0.00197 -0.00118 1.91465 A13 1.89226 0.00000 0.00081 -0.00158 -0.00069 1.89157 A14 1.92269 0.00034 -0.00032 0.00656 0.00631 1.92901 A15 1.83824 0.00028 -0.00106 0.00588 0.00478 1.84302 A16 2.11302 0.00009 -0.00154 -0.00219 -0.00389 2.10913 A17 2.05297 0.00099 0.00360 0.00778 0.01141 2.06438 A18 2.11498 -0.00108 -0.00224 -0.00562 -0.00782 2.10717 A19 2.11022 -0.00006 0.00055 -0.00129 -0.00081 2.10942 A20 2.11137 -0.00052 -0.00263 -0.00274 -0.00536 2.10601 A21 2.06126 0.00059 0.00204 0.00425 0.00630 2.06756 A22 2.11022 -0.00006 0.00055 -0.00129 -0.00081 2.10942 A23 2.11137 -0.00052 -0.00263 -0.00274 -0.00536 2.10601 A24 2.06126 0.00059 0.00204 0.00425 0.00630 2.06756 D1 0.44848 0.00024 0.00418 0.02735 0.03152 0.47999 D2 2.59809 -0.00010 0.00427 0.02542 0.02966 2.62775 D3 -1.68196 0.00042 0.00329 0.03508 0.03839 -1.64357 D4 -2.76369 0.00026 0.00004 0.02667 0.02663 -2.73706 D5 -0.61408 -0.00008 0.00013 0.02474 0.02478 -0.58930 D6 1.38906 0.00044 -0.00086 0.03439 0.03351 1.42257 D7 -0.02630 -0.00010 0.00011 -0.00963 -0.00949 -0.03579 D8 3.08712 0.00011 -0.00313 -0.00011 -0.00318 3.08394 D9 -3.09480 -0.00021 0.00430 -0.00946 -0.00527 -3.10007 D10 0.01861 0.00000 0.00106 0.00005 0.00104 0.01965 D11 -0.63021 -0.00007 -0.00635 -0.03371 -0.04007 -0.67029 D12 1.48563 -0.00019 -0.00535 -0.04131 -0.04669 1.43894 D13 -2.78362 -0.00015 -0.00591 -0.03653 -0.04243 -2.82605 D14 -2.78363 -0.00015 -0.00591 -0.03653 -0.04243 -2.82605 D15 -0.66778 -0.00027 -0.00491 -0.04412 -0.04905 -0.71683 D16 1.34615 -0.00022 -0.00547 -0.03935 -0.04479 1.30136 D17 1.48563 -0.00019 -0.00535 -0.04130 -0.04669 1.43894 D18 -2.68171 -0.00031 -0.00435 -0.04890 -0.05330 -2.73502 D19 -0.66778 -0.00027 -0.00491 -0.04412 -0.04905 -0.71683 D20 0.44847 0.00024 0.00418 0.02736 0.03152 0.47999 D21 -2.76370 0.00026 0.00004 0.02667 0.02664 -2.73706 D22 -1.68197 0.00042 0.00329 0.03508 0.03840 -1.64357 D23 1.38905 0.00044 -0.00086 0.03440 0.03352 1.42257 D24 2.59808 -0.00010 0.00428 0.02543 0.02967 2.62775 D25 -0.61409 -0.00008 0.00013 0.02474 0.02479 -0.58930 D26 -0.02629 -0.00010 0.00011 -0.00963 -0.00950 -0.03579 D27 3.08712 0.00011 -0.00313 -0.00011 -0.00318 3.08394 D28 -3.09479 -0.00021 0.00430 -0.00947 -0.00528 -3.10007 D29 0.01862 0.00000 0.00106 0.00005 0.00104 0.01965 D30 -0.21032 0.00020 -0.00256 0.00019 -0.00237 -0.21269 D31 2.95866 0.00002 0.00058 -0.00895 -0.00837 2.95029 D32 2.95867 0.00002 0.00058 -0.00895 -0.00837 2.95030 D33 -0.15554 -0.00017 0.00372 -0.01809 -0.01437 -0.16990 Item Value Threshold Converged? Maximum Force 0.002060 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.066951 0.001800 NO RMS Displacement 0.020427 0.001200 NO Predicted change in Energy=-1.317535D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.406349 0.689798 0.031821 2 6 0 -1.087394 1.372256 -0.255334 3 6 0 -1.087397 2.858935 0.157734 4 6 0 -2.406356 3.541387 -0.129418 5 6 0 -3.551855 2.842615 -0.152894 6 6 0 -3.551852 1.388564 0.055298 7 1 0 -2.412487 -0.392203 0.147960 8 1 0 -0.266446 0.848982 0.247919 9 1 0 -0.878006 2.947132 1.236495 10 1 0 -2.412500 4.623388 -0.245554 11 1 0 -4.504676 3.344278 -0.306688 12 1 0 -4.504669 0.886897 0.209094 13 1 0 -0.266454 3.382213 -0.345523 14 1 0 -0.878007 1.284062 -1.334096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512564 0.000000 3 C 2.541780 1.542997 0.000000 4 C 2.856143 2.541780 1.512564 0.000000 5 C 2.445593 2.871588 2.484011 1.342014 0.000000 6 C 1.342014 2.484011 2.871589 2.445593 1.468879 7 H 1.088234 2.243175 3.510821 3.943362 3.442778 8 H 2.156669 1.095917 2.173017 3.459861 3.863824 9 H 2.980374 2.179364 1.102429 2.134177 3.015095 10 H 3.943362 3.510820 2.243175 1.088234 2.116098 11 H 3.400563 3.945798 3.482677 2.114999 1.087743 12 H 2.114999 3.482677 3.945799 3.400563 2.205385 13 H 3.459861 2.173017 1.095917 2.156669 3.334987 14 H 2.134177 1.102429 2.179363 2.980371 3.312671 6 7 8 9 10 6 C 0.000000 7 H 2.116098 0.000000 8 H 3.334987 2.481133 0.000000 9 H 3.312674 3.832844 2.398650 0.000000 10 H 3.442778 5.031005 4.369806 2.713112 0.000000 11 H 2.205385 4.306420 4.949412 3.961297 2.452970 12 H 1.087743 2.452970 4.238571 4.295673 4.306419 13 H 3.863824 4.369805 2.601813 1.751020 2.481134 14 H 3.015092 2.713114 1.751021 3.061656 3.832843 11 12 13 14 11 H 0.000000 12 H 2.510927 0.000000 13 H 4.238570 4.949412 0.000000 14 H 4.295670 3.961295 2.398648 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118400 1.426708 -0.062376 2 6 0 1.200563 0.740648 0.216025 3 6 0 1.200577 -0.740627 -0.216024 4 6 0 -0.118375 -1.426710 0.062375 5 6 0 -1.263882 -0.728308 0.094789 6 6 0 -1.263895 0.728286 -0.094788 7 1 0 -0.124550 2.510106 -0.164667 8 1 0 2.021504 1.270325 -0.280494 9 1 0 1.409967 -0.815015 -1.295826 10 1 0 -0.124506 -2.510108 0.164663 11 1 0 -2.216696 -1.231908 0.242155 12 1 0 -2.216718 1.231869 -0.242154 13 1 0 2.021526 -1.270289 0.280497 14 1 0 1.409950 0.815038 1.295827 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415725 5.0269683 2.6531062 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2659717140 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\cyclohexadiene_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001353 0.000000 0.000007 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418799078 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000971247 -0.000334245 -0.000303832 2 6 -0.000490089 0.000201059 0.000564128 3 6 -0.000490087 -0.000201075 -0.000564158 4 6 0.000971093 0.000334256 0.000303832 5 6 -0.000602455 -0.001280733 0.000246821 6 6 -0.000602600 0.001280786 -0.000246783 7 1 0.000000032 0.000164903 0.000298883 8 1 0.000447951 -0.000177800 0.000157700 9 1 -0.000337525 -0.000338225 0.000642883 10 1 0.000000027 -0.000164898 -0.000298938 11 1 0.000010983 -0.000047593 -0.000118937 12 1 0.000010982 0.000047593 0.000118945 13 1 0.000447952 0.000177819 -0.000157686 14 1 -0.000337511 0.000338154 -0.000642857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280786 RMS 0.000480187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001032540 RMS 0.000246979 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.90D-04 DEPred=-1.32D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.3918D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.39D-01 ITU= 1 1 0 DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 22326274 trying DSYEV. Eigenvalues --- 0.00245 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02113 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05909 0.09305 0.09441 0.09775 0.12119 Eigenvalues --- 0.15939 0.15951 0.15998 0.16169 0.20718 Eigenvalues --- 0.21134 0.21999 0.28049 0.31001 0.31663 Eigenvalues --- 0.32384 0.32869 0.32888 0.34532 0.35141 Eigenvalues --- 0.35147 0.35177 0.35212 0.37839 0.53721 Eigenvalues --- 0.55691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.54153168D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85680 -0.85680 Iteration 1 RMS(Cart)= 0.03192730 RMS(Int)= 0.00056035 Iteration 2 RMS(Cart)= 0.00063300 RMS(Int)= 0.00017992 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85833 -0.00039 0.00231 -0.00237 -0.00013 2.85820 R2 2.53604 0.00066 0.00185 0.00105 0.00298 2.53902 R3 2.05646 -0.00013 -0.00063 0.00004 -0.00060 2.05587 R4 2.91584 -0.00049 -0.00479 -0.00040 -0.00536 2.91048 R5 2.07098 0.00049 -0.00129 0.00150 0.00021 2.07119 R6 2.08329 0.00054 -0.00246 0.00294 0.00049 2.08377 R7 2.85833 -0.00039 0.00231 -0.00237 -0.00013 2.85820 R8 2.08329 0.00054 -0.00246 0.00294 0.00049 2.08377 R9 2.07098 0.00049 -0.00129 0.00150 0.00021 2.07119 R10 2.53604 0.00066 0.00185 0.00105 0.00298 2.53902 R11 2.05646 -0.00013 -0.00063 0.00004 -0.00060 2.05587 R12 2.77578 -0.00103 -0.00366 -0.00067 -0.00416 2.77161 R13 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R14 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 A1 2.10913 -0.00003 -0.00333 -0.00350 -0.00724 2.10189 A2 2.06438 0.00007 0.00978 0.00012 0.01009 2.07447 A3 2.10717 -0.00003 -0.00670 0.00359 -0.00290 2.10427 A4 1.96481 0.00004 -0.00598 -0.00400 -0.01073 1.95409 A5 1.92901 0.00000 0.00541 0.00086 0.00650 1.93550 A6 1.89157 0.00003 -0.00059 -0.00023 -0.00068 1.89089 A7 1.91465 -0.00007 -0.00102 0.00308 0.00236 1.91702 A8 1.91669 -0.00017 -0.00125 -0.00166 -0.00282 1.91387 A9 1.84302 0.00017 0.00409 0.00228 0.00627 1.84929 A10 1.96481 0.00004 -0.00598 -0.00400 -0.01073 1.95409 A11 1.91669 -0.00017 -0.00125 -0.00166 -0.00282 1.91387 A12 1.91465 -0.00007 -0.00101 0.00308 0.00237 1.91702 A13 1.89157 0.00004 -0.00059 -0.00023 -0.00068 1.89089 A14 1.92901 0.00000 0.00541 0.00086 0.00650 1.93550 A15 1.84302 0.00017 0.00409 0.00228 0.00627 1.84929 A16 2.10913 -0.00003 -0.00333 -0.00350 -0.00724 2.10189 A17 2.06438 0.00007 0.00978 0.00012 0.01009 2.07447 A18 2.10717 -0.00003 -0.00670 0.00359 -0.00290 2.10427 A19 2.10942 -0.00005 -0.00069 -0.00101 -0.00189 2.10753 A20 2.10601 0.00005 -0.00459 0.00159 -0.00291 2.10310 A21 2.06756 0.00000 0.00540 -0.00071 0.00478 2.07234 A22 2.10942 -0.00005 -0.00069 -0.00101 -0.00189 2.10753 A23 2.10601 0.00005 -0.00459 0.00159 -0.00291 2.10310 A24 2.06756 0.00000 0.00540 -0.00071 0.00478 2.07234 D1 0.47999 0.00007 0.02700 0.01543 0.04233 0.52233 D2 2.62775 0.00000 0.02542 0.01720 0.04248 2.67023 D3 -1.64357 0.00023 0.03290 0.02027 0.05318 -1.59038 D4 -2.73706 0.00014 0.02282 0.01878 0.04153 -2.69552 D5 -0.58930 0.00008 0.02123 0.02055 0.04168 -0.54762 D6 1.42257 0.00031 0.02871 0.02362 0.05238 1.47495 D7 -0.03579 0.00006 -0.00813 0.00723 -0.00089 -0.03668 D8 3.08394 0.00007 -0.00272 0.00041 -0.00227 3.08167 D9 -3.10007 -0.00002 -0.00452 0.00396 -0.00063 -3.10070 D10 0.01965 -0.00002 0.00089 -0.00286 -0.00201 0.01764 D11 -0.67029 -0.00012 -0.03433 -0.02670 -0.06099 -0.73128 D12 1.43894 -0.00017 -0.04000 -0.03082 -0.07085 1.36809 D13 -2.82605 -0.00010 -0.03635 -0.02726 -0.06355 -2.88960 D14 -2.82605 -0.00010 -0.03635 -0.02726 -0.06355 -2.88960 D15 -0.71683 -0.00014 -0.04202 -0.03137 -0.07341 -0.79024 D16 1.30136 -0.00007 -0.03838 -0.02781 -0.06611 1.23525 D17 1.43894 -0.00017 -0.04000 -0.03082 -0.07085 1.36809 D18 -2.73502 -0.00021 -0.04567 -0.03494 -0.08072 -2.81573 D19 -0.71683 -0.00014 -0.04202 -0.03137 -0.07341 -0.79024 D20 0.47999 0.00007 0.02700 0.01543 0.04234 0.52233 D21 -2.73706 0.00014 0.02282 0.01878 0.04154 -2.69552 D22 -1.64357 0.00023 0.03290 0.02027 0.05319 -1.59038 D23 1.42257 0.00031 0.02872 0.02362 0.05239 1.47495 D24 2.62775 0.00000 0.02542 0.01720 0.04248 2.67023 D25 -0.58930 0.00008 0.02124 0.02055 0.04168 -0.54762 D26 -0.03579 0.00006 -0.00814 0.00723 -0.00089 -0.03668 D27 3.08394 0.00007 -0.00273 0.00041 -0.00227 3.08166 D28 -3.10007 -0.00002 -0.00452 0.00396 -0.00063 -3.10070 D29 0.01965 -0.00002 0.00089 -0.00286 -0.00202 0.01764 D30 -0.21269 -0.00007 -0.00203 -0.02007 -0.02202 -0.23471 D31 2.95029 -0.00008 -0.00717 -0.01342 -0.02057 2.92973 D32 2.95030 -0.00008 -0.00717 -0.01342 -0.02057 2.92973 D33 -0.16990 -0.00009 -0.01231 -0.00678 -0.01911 -0.18902 Item Value Threshold Converged? Maximum Force 0.001033 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.105502 0.001800 NO RMS Displacement 0.032050 0.001200 NO Predicted change in Energy=-9.225597D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.399372 0.691879 0.044604 2 6 0 -1.089354 1.378487 -0.271726 3 6 0 -1.089357 2.852704 0.174126 4 6 0 -2.399379 3.539306 -0.142202 5 6 0 -3.546099 2.839513 -0.165928 6 6 0 -3.546095 1.391667 0.068334 7 1 0 -2.406973 -0.387418 0.181082 8 1 0 -0.248830 0.849648 0.192092 9 1 0 -0.920912 2.911120 1.262303 10 1 0 -2.406985 4.618603 -0.278682 11 1 0 -4.495676 3.341408 -0.338315 12 1 0 -4.495669 0.889766 0.240724 13 1 0 -0.248837 3.381547 -0.289694 14 1 0 -0.920910 1.320072 -1.359904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512495 0.000000 3 C 2.530233 1.540162 0.000000 4 C 2.853548 2.530233 1.512496 0.000000 5 C 2.443694 2.860313 2.480201 1.343593 0.000000 6 C 1.343593 2.480200 2.860312 2.443694 1.466675 7 H 1.087918 2.249350 3.497793 3.940017 3.439638 8 H 2.161359 1.096028 2.172335 3.459895 3.867780 9 H 2.931496 2.174990 1.102686 2.133803 2.989411 10 H 3.940017 3.497792 2.249350 1.087918 2.115527 11 H 3.400166 3.931988 3.479144 2.114731 1.087802 12 H 2.114731 3.479144 3.931988 3.400166 2.206481 13 H 3.459895 2.172336 1.096028 2.161359 3.343809 14 H 2.133803 1.102686 2.174990 2.931496 3.259739 6 7 8 9 10 6 C 0.000000 7 H 2.115527 0.000000 8 H 3.343809 2.487576 0.000000 9 H 3.259738 3.775946 2.417998 0.000000 10 H 3.439638 5.027089 4.368556 2.738347 0.000000 11 H 2.206481 4.305415 4.952363 3.940313 2.448961 12 H 1.087802 2.448961 4.247307 4.231830 4.305416 13 H 3.867780 4.368556 2.577330 1.755471 2.487576 14 H 2.989413 2.738347 1.755471 3.067149 3.775946 11 12 13 14 11 H 0.000000 12 H 2.519094 0.000000 13 H 4.247307 4.952363 0.000000 14 H 4.231832 3.940315 2.417998 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113856 1.425268 -0.065551 2 6 0 1.196163 0.732607 0.237294 3 6 0 1.196160 -0.732612 -0.237294 4 6 0 -0.113862 -1.425267 0.065552 5 6 0 -1.260582 -0.726072 0.102956 6 6 0 -1.260579 0.726077 -0.102956 7 1 0 -0.121458 2.507027 -0.180903 8 1 0 2.036685 1.270413 -0.216098 9 1 0 1.364603 -0.769743 -1.326406 10 1 0 -0.121468 -2.507026 0.180905 11 1 0 -2.210159 -1.231242 0.265499 12 1 0 -2.210154 1.231251 -0.265500 13 1 0 2.036680 -1.270421 0.216097 14 1 0 1.364608 0.769737 1.326405 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529772 5.0397189 2.6714086 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5270480947 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\cyclohexadiene_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002190 0.000000 0.000005 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -233.418898399 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000401708 0.000268429 -0.000303508 2 6 -0.000402875 -0.000130678 0.000856146 3 6 -0.000403121 0.000130696 -0.000856193 4 6 -0.000401631 -0.000268491 0.000303557 5 6 0.000203043 0.000503294 0.000098778 6 6 0.000202996 -0.000503281 -0.000098787 7 1 0.000467718 0.000027767 0.000110075 8 1 0.000153081 -0.000227934 0.000064151 9 1 0.000129018 -0.000195062 0.000522161 10 1 0.000467710 -0.000027746 -0.000110049 11 1 -0.000148161 -0.000380331 -0.000094649 12 1 -0.000148160 0.000380330 0.000094626 13 1 0.000153125 0.000227954 -0.000064163 14 1 0.000128964 0.000195053 -0.000522146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856193 RMS 0.000334975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000523995 RMS 0.000191490 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -9.93D-05 DEPred=-9.23D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 9.0678D-01 8.0142D-01 Trust test= 1.08D+00 RLast= 2.67D-01 DXMaxT set to 8.01D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01457 0.01631 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09110 0.09332 0.09745 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17851 0.20517 Eigenvalues --- 0.21003 0.21999 0.27901 0.30978 0.31597 Eigenvalues --- 0.32384 0.32888 0.32921 0.35089 0.35141 Eigenvalues --- 0.35177 0.35183 0.35459 0.37387 0.53661 Eigenvalues --- 0.55675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.69548994D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19915 -0.49523 0.29608 Iteration 1 RMS(Cart)= 0.00256566 RMS(Int)= 0.00004281 Iteration 2 RMS(Cart)= 0.00000619 RMS(Int)= 0.00004239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85820 -0.00025 -0.00082 0.00044 -0.00036 2.85784 R2 2.53902 -0.00007 -0.00004 -0.00014 -0.00021 2.53881 R3 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R4 2.91048 -0.00015 0.00059 -0.00131 -0.00068 2.90981 R5 2.07119 0.00025 0.00049 -0.00001 0.00048 2.07167 R6 2.08377 0.00052 0.00095 0.00043 0.00137 2.08515 R7 2.85820 -0.00025 -0.00082 0.00044 -0.00036 2.85784 R8 2.08377 0.00052 0.00095 0.00043 0.00137 2.08515 R9 2.07119 0.00025 0.00049 -0.00001 0.00048 2.07167 R10 2.53902 -0.00007 -0.00004 -0.00014 -0.00021 2.53881 R11 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R12 2.77161 0.00007 0.00043 -0.00011 0.00028 2.77189 R13 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R14 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 A1 2.10189 0.00001 -0.00029 0.00034 0.00014 2.10203 A2 2.07447 -0.00046 -0.00137 -0.00104 -0.00246 2.07201 A3 2.10427 0.00045 0.00174 0.00101 0.00270 2.10697 A4 1.95409 0.00005 -0.00007 -0.00013 -0.00002 1.95407 A5 1.93550 -0.00006 -0.00057 0.00046 -0.00017 1.93533 A6 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A7 1.91702 0.00008 0.00082 0.00045 0.00120 1.91822 A8 1.91387 -0.00018 -0.00013 -0.00204 -0.00220 1.91167 A9 1.84929 0.00002 -0.00017 0.00015 0.00001 1.84930 A10 1.95409 0.00005 -0.00007 -0.00013 -0.00002 1.95407 A11 1.91387 -0.00018 -0.00013 -0.00204 -0.00220 1.91167 A12 1.91702 0.00008 0.00082 0.00045 0.00120 1.91822 A13 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A14 1.93550 -0.00006 -0.00057 0.00046 -0.00017 1.93533 A15 1.84929 0.00002 -0.00017 0.00015 0.00001 1.84930 A16 2.10189 0.00001 -0.00029 0.00034 0.00014 2.10203 A17 2.07447 -0.00046 -0.00137 -0.00104 -0.00246 2.07201 A18 2.10427 0.00045 0.00174 0.00101 0.00270 2.10697 A19 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A20 2.10310 0.00043 0.00101 0.00160 0.00259 2.10569 A21 2.07234 -0.00038 -0.00091 -0.00132 -0.00225 2.07008 A22 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A23 2.10310 0.00043 0.00101 0.00160 0.00259 2.10569 A24 2.07234 -0.00038 -0.00091 -0.00132 -0.00225 2.07008 D1 0.52233 -0.00006 -0.00090 0.00070 -0.00018 0.52214 D2 2.67023 0.00004 -0.00032 0.00153 0.00124 2.67147 D3 -1.59038 0.00008 -0.00078 0.00261 0.00182 -1.58857 D4 -2.69552 0.00003 0.00039 0.00534 0.00574 -2.68979 D5 -0.54762 0.00012 0.00096 0.00617 0.00715 -0.54046 D6 1.47495 0.00017 0.00051 0.00724 0.00774 1.48269 D7 -0.03668 0.00003 0.00263 -0.00150 0.00113 -0.03555 D8 3.08167 0.00006 0.00049 0.00400 0.00448 3.08615 D9 -3.10070 -0.00001 0.00144 -0.00612 -0.00468 -3.10538 D10 0.01764 0.00002 -0.00071 -0.00063 -0.00132 0.01632 D11 -0.73128 0.00003 -0.00028 0.00001 -0.00029 -0.73157 D12 1.36809 0.00005 -0.00029 -0.00008 -0.00036 1.36773 D13 -2.88960 0.00002 -0.00009 -0.00082 -0.00093 -2.89053 D14 -2.88960 0.00002 -0.00009 -0.00082 -0.00093 -2.89053 D15 -0.79024 0.00004 -0.00010 -0.00091 -0.00100 -0.79124 D16 1.23525 0.00000 0.00010 -0.00165 -0.00157 1.23369 D17 1.36809 0.00005 -0.00029 -0.00008 -0.00036 1.36773 D18 -2.81573 0.00007 -0.00029 -0.00017 -0.00043 -2.81616 D19 -0.79024 0.00004 -0.00010 -0.00091 -0.00100 -0.79124 D20 0.52233 -0.00006 -0.00090 0.00070 -0.00018 0.52214 D21 -2.69552 0.00003 0.00039 0.00534 0.00574 -2.68979 D22 -1.59038 0.00008 -0.00078 0.00260 0.00182 -1.58856 D23 1.47495 0.00017 0.00051 0.00724 0.00773 1.48269 D24 2.67023 0.00004 -0.00032 0.00153 0.00124 2.67147 D25 -0.54762 0.00012 0.00096 0.00617 0.00715 -0.54046 D26 -0.03668 0.00003 0.00263 -0.00149 0.00113 -0.03555 D27 3.08166 0.00006 0.00049 0.00400 0.00449 3.08615 D28 -3.10070 -0.00001 0.00144 -0.00612 -0.00468 -3.10538 D29 0.01764 0.00002 -0.00071 -0.00063 -0.00132 0.01632 D30 -0.23471 -0.00002 -0.00368 0.00210 -0.00161 -0.23633 D31 2.92973 -0.00006 -0.00162 -0.00334 -0.00497 2.92476 D32 2.92973 -0.00006 -0.00162 -0.00334 -0.00497 2.92476 D33 -0.18902 -0.00010 0.00045 -0.00878 -0.00832 -0.19733 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.007274 0.001800 NO RMS Displacement 0.002568 0.001200 NO Predicted change in Energy=-7.181394D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.399733 0.692014 0.043417 2 6 0 -1.089944 1.378877 -0.272395 3 6 0 -1.089947 2.852314 0.174794 4 6 0 -2.399740 3.539171 -0.141014 5 6 0 -3.546443 2.839603 -0.165830 6 6 0 -3.546439 1.391577 0.068236 7 1 0 -2.403717 -0.386789 0.183739 8 1 0 -0.249124 0.848544 0.189774 9 1 0 -0.921481 2.907271 1.263885 10 1 0 -2.403729 4.617974 -0.281338 11 1 0 -4.496775 3.338735 -0.341805 12 1 0 -4.496769 0.892439 0.244213 13 1 0 -0.249130 3.382652 -0.287376 14 1 0 -0.921479 1.323921 -1.361486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512305 0.000000 3 C 2.529762 1.539804 0.000000 4 C 2.853124 2.529762 1.512305 0.000000 5 C 2.443535 2.859976 2.480032 1.343480 0.000000 6 C 1.343480 2.480032 2.859976 2.443535 1.466822 7 H 1.087898 2.247584 3.495406 3.939370 3.440585 8 H 2.161260 1.096281 2.173087 3.460354 3.868214 9 H 2.929528 2.173597 1.103413 2.135016 2.989831 10 H 3.939370 3.495406 2.247584 1.087898 2.117012 11 H 3.398693 3.930950 3.479937 2.116140 1.087765 12 H 2.116140 3.479937 3.930950 3.398693 2.205153 13 H 3.460354 2.173087 1.096281 2.161260 3.343942 14 H 2.135016 1.103413 2.173597 2.929529 3.258422 6 7 8 9 10 6 C 0.000000 7 H 2.117012 0.000000 8 H 3.343941 2.483617 0.000000 9 H 3.258422 3.770221 2.417465 0.000000 10 H 3.440585 5.026325 4.367250 2.740671 0.000000 11 H 2.205153 4.305418 4.952391 3.942986 2.453762 12 H 1.087765 2.453762 4.248221 4.228707 4.305418 13 H 3.868215 4.367250 2.578638 1.756261 2.483617 14 H 2.989832 2.740671 1.756261 3.065872 3.770222 11 12 13 14 11 H 0.000000 12 H 2.515508 0.000000 13 H 4.248221 4.952391 0.000000 14 H 4.228708 3.942986 2.417466 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113925 1.425106 -0.064443 2 6 0 1.195866 0.732218 0.237915 3 6 0 1.195865 -0.732221 -0.237916 4 6 0 -0.113927 -1.425105 0.064444 5 6 0 -1.260631 -0.726156 0.102895 6 6 0 -1.260629 0.726158 -0.102895 7 1 0 -0.117910 2.506439 -0.183707 8 1 0 2.036685 1.271463 -0.213827 9 1 0 1.364330 -0.765933 -1.327871 10 1 0 -0.117915 -2.506439 0.183708 11 1 0 -2.210962 -1.228626 0.269106 12 1 0 -2.210960 1.228630 -0.269106 13 1 0 2.036683 -1.271467 0.213826 14 1 0 1.364332 0.765931 1.327871 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545995 5.0394590 2.6722159 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5392573071 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\cyclohexadiene_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000162 0.000000 -0.000001 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418910100 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188411 0.000105413 -0.000034668 2 6 -0.000105079 0.000004724 0.000039916 3 6 -0.000105163 -0.000004715 -0.000039910 4 6 -0.000188381 -0.000105460 0.000034636 5 6 0.000162198 0.000291175 -0.000133030 6 6 0.000162191 -0.000291159 0.000133023 7 1 0.000148843 0.000002977 -0.000011318 8 1 0.000018401 -0.000077652 0.000017147 9 1 0.000015897 0.000015202 0.000133207 10 1 0.000148839 -0.000002970 0.000011339 11 1 -0.000051803 -0.000111035 -0.000009798 12 1 -0.000051806 0.000111038 0.000009803 13 1 0.000018408 0.000077661 -0.000017152 14 1 0.000015868 -0.000015198 -0.000133196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291175 RMS 0.000109446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151291 RMS 0.000064189 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.17D-05 DEPred=-7.18D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.3478D+00 7.2634D-02 Trust test= 1.63D+00 RLast= 2.42D-02 DXMaxT set to 8.01D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01330 0.01633 0.01980 Eigenvalues --- 0.02214 0.02345 0.03810 0.04206 0.05462 Eigenvalues --- 0.06006 0.09206 0.09330 0.09682 0.12029 Eigenvalues --- 0.12769 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20955 0.21999 0.28081 0.30977 0.31629 Eigenvalues --- 0.32384 0.32410 0.32888 0.33340 0.35141 Eigenvalues --- 0.35141 0.35177 0.35214 0.37296 0.53660 Eigenvalues --- 0.56024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.24596078D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13334 0.02148 -0.33332 0.17850 Iteration 1 RMS(Cart)= 0.00225036 RMS(Int)= 0.00002034 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00002020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R2 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R3 2.05583 0.00000 0.00003 -0.00007 -0.00003 2.05579 R4 2.90981 0.00005 0.00008 -0.00020 -0.00010 2.90971 R5 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R6 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R7 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R8 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R9 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R10 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R11 2.05583 0.00000 0.00003 -0.00007 -0.00003 2.05579 R12 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R13 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R14 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 A1 2.10203 0.00000 -0.00041 0.00000 -0.00036 2.10166 A2 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A3 2.10697 0.00015 0.00131 0.00015 0.00144 2.10840 A4 1.95407 -0.00001 -0.00042 -0.00036 -0.00069 1.95338 A5 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A6 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A7 1.91822 0.00003 0.00074 -0.00017 0.00053 1.91875 A8 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A9 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A10 1.95407 -0.00001 -0.00042 -0.00036 -0.00069 1.95338 A11 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A12 1.91822 0.00003 0.00074 -0.00017 0.00053 1.91875 A13 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A14 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A15 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A16 2.10203 0.00000 -0.00041 0.00000 -0.00036 2.10166 A17 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A18 2.10697 0.00015 0.00131 0.00015 0.00144 2.10840 A19 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A20 2.10569 0.00013 0.00085 0.00041 0.00126 2.10694 A21 2.07008 -0.00012 -0.00069 -0.00026 -0.00095 2.06913 A22 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A23 2.10569 0.00013 0.00085 0.00041 0.00126 2.10694 A24 2.07008 -0.00012 -0.00069 -0.00026 -0.00095 2.06913 D1 0.52214 0.00001 0.00090 0.00100 0.00191 0.52406 D2 2.67147 0.00002 0.00145 0.00036 0.00182 2.67329 D3 -1.58857 -0.00001 0.00162 0.00039 0.00201 -1.58656 D4 -2.68979 0.00002 0.00244 0.00107 0.00352 -2.68627 D5 -0.54046 0.00003 0.00298 0.00043 0.00342 -0.53704 D6 1.48269 0.00000 0.00316 0.00046 0.00361 1.48630 D7 -0.03555 0.00003 0.00171 0.00005 0.00175 -0.03379 D8 3.08615 0.00000 0.00081 0.00027 0.00108 3.08723 D9 -3.10538 0.00003 0.00022 -0.00001 0.00022 -3.10516 D10 0.01632 0.00000 -0.00067 0.00021 -0.00046 0.01586 D11 -0.73157 -0.00005 -0.00233 -0.00138 -0.00373 -0.73529 D12 1.36773 -0.00003 -0.00268 -0.00091 -0.00359 1.36413 D13 -2.89053 -0.00001 -0.00239 -0.00072 -0.00312 -2.89366 D14 -2.89053 -0.00001 -0.00239 -0.00072 -0.00312 -2.89366 D15 -0.79124 0.00001 -0.00274 -0.00025 -0.00299 -0.79423 D16 1.23369 0.00003 -0.00245 -0.00006 -0.00252 1.23116 D17 1.36773 -0.00003 -0.00268 -0.00091 -0.00359 1.36413 D18 -2.81616 -0.00001 -0.00304 -0.00043 -0.00346 -2.81962 D19 -0.79124 0.00001 -0.00274 -0.00025 -0.00299 -0.79423 D20 0.52214 0.00001 0.00090 0.00100 0.00191 0.52406 D21 -2.68979 0.00002 0.00244 0.00107 0.00352 -2.68627 D22 -1.58856 -0.00001 0.00162 0.00039 0.00201 -1.58656 D23 1.48269 0.00000 0.00316 0.00046 0.00361 1.48630 D24 2.67147 0.00002 0.00145 0.00036 0.00182 2.67329 D25 -0.54046 0.00003 0.00298 0.00043 0.00342 -0.53704 D26 -0.03555 0.00003 0.00171 0.00005 0.00175 -0.03379 D27 3.08615 0.00000 0.00081 0.00027 0.00108 3.08723 D28 -3.10538 0.00003 0.00022 -0.00001 0.00022 -3.10516 D29 0.01632 0.00000 -0.00067 0.00021 -0.00046 0.01586 D30 -0.23633 -0.00007 -0.00320 -0.00063 -0.00384 -0.24017 D31 2.92476 -0.00004 -0.00235 -0.00085 -0.00321 2.92156 D32 2.92476 -0.00004 -0.00235 -0.00085 -0.00321 2.92156 D33 -0.19733 -0.00001 -0.00150 -0.00107 -0.00257 -0.19990 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006515 0.001800 NO RMS Displacement 0.002251 0.001200 NO Predicted change in Energy=-1.715254D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.399539 0.692116 0.043666 2 6 0 -1.090430 1.379294 -0.273672 3 6 0 -1.090433 2.851898 0.176072 4 6 0 -2.399546 3.539070 -0.141263 5 6 0 -3.546093 2.839526 -0.167115 6 6 0 -3.546089 1.391653 0.069520 7 1 0 -2.401712 -0.386479 0.185480 8 1 0 -0.248949 0.847931 0.186326 9 1 0 -0.923701 2.904926 1.265817 10 1 0 -2.401724 4.617664 -0.283078 11 1 0 -4.496792 3.337244 -0.345066 12 1 0 -4.496785 0.893930 0.247474 13 1 0 -0.248956 3.383265 -0.283928 14 1 0 -0.923700 1.326266 -1.363417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512178 0.000000 3 C 2.529021 1.539750 0.000000 4 C 2.852954 2.529021 1.512178 0.000000 5 C 2.443437 2.859006 2.479555 1.343354 0.000000 6 C 1.343354 2.479555 2.859005 2.443437 1.467083 7 H 1.087880 2.246828 3.493798 3.939124 3.441081 8 H 2.160941 1.096373 2.173496 3.460435 3.868142 9 H 2.927162 2.173794 1.103701 2.135446 2.989064 10 H 3.939124 3.493798 2.246828 1.087880 2.117735 11 H 3.397983 3.929627 3.480004 2.116769 1.087759 12 H 2.116769 3.480004 3.929627 3.397983 2.204777 13 H 3.460435 2.173496 1.096373 2.160941 3.343711 14 H 2.135446 1.103701 2.173794 2.927163 3.255463 6 7 8 9 10 6 C 0.000000 7 H 2.117735 0.000000 8 H 3.343711 2.481563 0.000000 9 H 3.255463 3.766297 2.419054 0.000000 10 H 3.441081 5.026032 4.366426 2.741732 0.000000 11 H 2.204777 4.305457 4.952093 3.943199 2.456140 12 H 1.087759 2.456140 4.248525 4.224696 4.305457 13 H 3.868142 4.366426 2.578577 1.756644 2.481563 14 H 2.989064 2.741732 1.756644 3.066764 3.766297 11 12 13 14 11 H 0.000000 12 H 2.514137 0.000000 13 H 4.248525 4.952093 0.000000 14 H 4.224696 3.943199 2.419054 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113743 1.425029 -0.064251 2 6 0 1.195367 0.731702 0.239412 3 6 0 1.195366 -0.731704 -0.239412 4 6 0 -0.113746 -1.425029 0.064251 5 6 0 -1.260294 -0.726137 0.103955 6 6 0 -1.260293 0.726139 -0.103955 7 1 0 -0.115918 2.506221 -0.184673 8 1 0 2.036846 1.272074 -0.209972 9 1 0 1.362096 -0.763137 -1.329994 10 1 0 -0.115923 -2.506221 0.184673 11 1 0 -2.210992 -1.227284 0.272014 12 1 0 -2.210990 1.227288 -0.272014 13 1 0 2.036844 -1.272078 0.209971 14 1 0 1.362098 0.763135 1.329994 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548305 5.0408605 2.6736293 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5574954997 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\cyclohexadiene_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000134 0.000000 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=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) = -233.418911807 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053535 -0.000003546 0.000023734 2 6 0.000044821 0.000043802 -0.000053492 3 6 0.000044821 -0.000043799 0.000053493 4 6 -0.000053526 0.000003535 -0.000023735 5 6 0.000030044 0.000092037 -0.000009908 6 6 0.000030057 -0.000092038 0.000009906 7 1 0.000000066 -0.000007493 -0.000005760 8 1 -0.000006993 -0.000006440 -0.000005864 9 1 -0.000010285 -0.000001107 -0.000033889 10 1 0.000000067 0.000007495 0.000005765 11 1 -0.000004129 -0.000007445 -0.000002045 12 1 -0.000004131 0.000007445 0.000002044 13 1 -0.000006991 0.000006438 0.000005862 14 1 -0.000010286 0.000001115 0.000033889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092038 RMS 0.000031809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070723 RMS 0.000013998 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.71D-06 DEPred=-1.72D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 1.3478D+00 4.8131D-02 Trust test= 9.95D-01 RLast= 1.60D-02 DXMaxT set to 8.01D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01335 0.01634 0.01975 Eigenvalues --- 0.02229 0.02345 0.03814 0.04227 0.05462 Eigenvalues --- 0.05997 0.09006 0.09324 0.09583 0.12025 Eigenvalues --- 0.12288 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20942 0.21999 0.28063 0.30975 0.31660 Eigenvalues --- 0.32384 0.32888 0.32980 0.33235 0.35140 Eigenvalues --- 0.35141 0.35177 0.35215 0.38148 0.53656 Eigenvalues --- 0.55705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.66603631D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25441 -0.28572 0.01592 0.05107 -0.03568 Iteration 1 RMS(Cart)= 0.00077194 RMS(Int)= 0.00000654 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R2 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R3 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R4 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R5 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R6 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R7 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R8 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R9 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R10 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R11 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R12 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R13 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R14 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 A1 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A2 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A3 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A4 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A5 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A6 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A7 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A8 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A9 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A10 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A11 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A12 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A13 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A14 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A15 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A16 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A17 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A18 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A19 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A20 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A21 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A22 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A23 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A24 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 D1 0.52406 0.00000 0.00097 0.00007 0.00104 0.52509 D2 2.67329 0.00001 0.00083 0.00023 0.00105 2.67434 D3 -1.58656 0.00000 0.00100 0.00020 0.00120 -1.58536 D4 -2.68627 0.00000 0.00103 -0.00007 0.00095 -2.68532 D5 -0.53704 0.00000 0.00089 0.00008 0.00097 -0.53607 D6 1.48630 0.00000 0.00107 0.00005 0.00112 1.48742 D7 -0.03379 0.00000 0.00009 -0.00005 0.00004 -0.03376 D8 3.08723 0.00000 0.00006 0.00000 0.00006 3.08729 D9 -3.10516 0.00001 0.00002 0.00010 0.00012 -3.10504 D10 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01600 D11 -0.73529 -0.00001 -0.00143 -0.00011 -0.00153 -0.73683 D12 1.36413 -0.00001 -0.00148 -0.00019 -0.00167 1.36247 D13 -2.89366 0.00000 -0.00130 -0.00017 -0.00147 -2.89512 D14 -2.89366 0.00000 -0.00130 -0.00017 -0.00147 -2.89512 D15 -0.79423 0.00000 -0.00135 -0.00025 -0.00160 -0.79583 D16 1.23116 0.00000 -0.00117 -0.00023 -0.00140 1.22977 D17 1.36413 -0.00001 -0.00148 -0.00019 -0.00167 1.36247 D18 -2.81962 0.00000 -0.00153 -0.00027 -0.00180 -2.82143 D19 -0.79423 0.00000 -0.00135 -0.00025 -0.00160 -0.79583 D20 0.52406 0.00000 0.00097 0.00007 0.00104 0.52509 D21 -2.68627 0.00000 0.00103 -0.00007 0.00095 -2.68532 D22 -1.58656 0.00000 0.00100 0.00020 0.00120 -1.58536 D23 1.48630 0.00000 0.00107 0.00005 0.00112 1.48742 D24 2.67329 0.00001 0.00083 0.00023 0.00105 2.67434 D25 -0.53704 0.00000 0.00089 0.00008 0.00097 -0.53607 D26 -0.03379 0.00000 0.00009 -0.00005 0.00004 -0.03376 D27 3.08723 0.00000 0.00006 0.00000 0.00006 3.08729 D28 -3.10516 0.00001 0.00002 0.00010 0.00012 -3.10504 D29 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01600 D30 -0.24017 0.00000 -0.00067 0.00005 -0.00062 -0.24079 D31 2.92156 0.00000 -0.00064 -0.00001 -0.00065 2.92091 D32 2.92156 0.00000 -0.00064 -0.00001 -0.00065 2.92091 D33 -0.19990 0.00000 -0.00061 -0.00006 -0.00068 -0.20058 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002585 0.001800 NO RMS Displacement 0.000772 0.001200 YES Predicted change in Energy=-5.088374D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.399404 0.692119 0.043988 2 6 0 -1.090478 1.379465 -0.274088 3 6 0 -1.090481 2.851726 0.176487 4 6 0 -2.399412 3.539066 -0.141585 5 6 0 -3.545941 2.839527 -0.167470 6 6 0 -3.545937 1.391652 0.069875 7 1 0 -2.401436 -0.386432 0.186190 8 1 0 -0.248632 0.847863 0.184958 9 1 0 -0.924681 2.904054 1.266356 10 1 0 -2.401449 4.617618 -0.283788 11 1 0 -4.496643 3.337048 -0.345970 12 1 0 -4.496636 0.894127 0.248378 13 1 0 -0.248638 3.383333 -0.282561 14 1 0 -0.924680 1.327138 -1.363957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512252 0.000000 3 C 2.528783 1.539666 0.000000 4 C 2.852989 2.528783 1.512252 0.000000 5 C 2.443486 2.858750 2.479464 1.343337 0.000000 6 C 1.343337 2.479464 2.858750 2.443486 1.467200 7 H 1.087887 2.246967 3.493476 3.939160 3.441189 8 H 2.161007 1.096371 2.173534 3.460500 3.868228 9 H 2.926030 2.173667 1.103649 2.135502 2.988482 10 H 3.939160 3.493476 2.246967 1.087887 2.117781 11 H 3.397959 3.929282 3.480006 2.116828 1.087760 12 H 2.116828 3.480006 3.929282 3.397959 2.204843 13 H 3.460500 2.173534 1.096371 2.161007 3.343827 14 H 2.135502 1.103649 2.173667 2.926030 3.254214 6 7 8 9 10 6 C 0.000000 7 H 2.117781 0.000000 8 H 3.343827 2.481542 0.000000 9 H 3.254214 3.764952 2.419584 0.000000 10 H 3.441189 5.026072 4.366394 2.742278 0.000000 11 H 2.204843 4.305507 4.952123 3.942840 2.456331 12 H 1.087760 2.456331 4.248729 4.223144 4.305507 13 H 3.868228 4.366394 2.578213 1.756669 2.481542 14 H 2.988482 2.742278 1.756669 3.066791 3.764952 11 12 13 14 11 H 0.000000 12 H 2.514183 0.000000 13 H 4.248729 4.952123 0.000000 14 H 4.223144 3.942840 2.419584 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113664 1.425044 -0.064320 2 6 0 1.195265 0.731481 0.239954 3 6 0 1.195264 -0.731482 -0.239954 4 6 0 -0.113665 -1.425044 0.064320 5 6 0 -1.260196 -0.726164 0.104181 6 6 0 -1.260196 0.726165 -0.104181 7 1 0 -0.115698 2.506222 -0.184940 8 1 0 2.037109 1.272153 -0.208377 9 1 0 1.361062 -0.762018 -1.330651 10 1 0 -0.115700 -2.506221 0.184940 11 1 0 -2.210896 -1.227155 0.272704 12 1 0 -2.210895 1.227156 -0.272704 13 1 0 2.037108 -1.272154 0.208377 14 1 0 1.361063 0.762017 1.330651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547713 5.0411553 2.6739989 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609380347 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\cyclohexadiene_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 0.000000 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016706 -0.000000067 -0.000000827 2 6 0.000018429 0.000010508 -0.000007227 3 6 0.000018429 -0.000010509 0.000007230 4 6 -0.000016707 0.000000064 0.000000823 5 6 0.000007802 0.000016649 -0.000001032 6 6 0.000007803 -0.000016649 0.000001031 7 1 -0.000001315 0.000000253 -0.000003144 8 1 -0.000005565 0.000000651 -0.000001007 9 1 -0.000001359 0.000002022 -0.000004227 10 1 -0.000001316 -0.000000252 0.000003147 11 1 -0.000001283 -0.000001992 0.000001830 12 1 -0.000001284 0.000001993 -0.000001829 13 1 -0.000005566 -0.000000652 0.000001006 14 1 -0.000001361 -0.000002018 0.000004227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018429 RMS 0.000007553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012447 RMS 0.000003238 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -6.52D-08 DEPred=-5.09D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.19D-03 DXMaxT set to 8.01D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01333 0.01634 0.01963 Eigenvalues --- 0.02260 0.02346 0.03815 0.04204 0.05462 Eigenvalues --- 0.06012 0.08892 0.09322 0.09412 0.12022 Eigenvalues --- 0.12092 0.15940 0.15958 0.15998 0.20503 Eigenvalues --- 0.20977 0.21999 0.28051 0.30974 0.31377 Eigenvalues --- 0.32330 0.32384 0.32888 0.33383 0.35035 Eigenvalues --- 0.35141 0.35162 0.35177 0.35454 0.53654 Eigenvalues --- 0.54559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07381 -0.08633 0.00889 -0.00360 0.00722 Iteration 1 RMS(Cart)= 0.00021228 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R2 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R3 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R4 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R5 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R6 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R7 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R8 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R9 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R10 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R11 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R12 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A2 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A3 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A4 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A5 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A6 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A7 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A8 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A9 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A10 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A11 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A12 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A13 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A14 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A15 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A16 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A17 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A18 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A19 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A20 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A21 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A22 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A23 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A24 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 D1 0.52509 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D2 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D3 -1.58536 0.00000 -0.00033 -0.00002 -0.00035 -1.58570 D4 -2.68532 0.00000 -0.00029 0.00003 -0.00027 -2.68558 D5 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D6 1.48742 0.00000 -0.00037 0.00002 -0.00035 1.48707 D7 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D8 3.08729 0.00000 -0.00001 0.00001 0.00001 3.08730 D9 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D10 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 D11 -0.73683 0.00000 0.00038 0.00002 0.00040 -0.73643 D12 1.36247 0.00000 0.00044 0.00000 0.00043 1.36290 D13 -2.89512 0.00000 0.00039 0.00004 0.00043 -2.89469 D14 -2.89512 0.00000 0.00039 0.00004 0.00043 -2.89469 D15 -0.79583 0.00000 0.00045 0.00001 0.00047 -0.79536 D16 1.22977 0.00000 0.00041 0.00005 0.00047 1.23023 D17 1.36247 0.00000 0.00044 0.00000 0.00043 1.36290 D18 -2.82143 0.00000 0.00049 -0.00003 0.00047 -2.82096 D19 -0.79583 0.00000 0.00045 0.00001 0.00047 -0.79536 D20 0.52509 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D21 -2.68532 0.00000 -0.00029 0.00003 -0.00027 -2.68558 D22 -1.58536 0.00000 -0.00033 -0.00002 -0.00035 -1.58570 D23 1.48742 0.00000 -0.00037 0.00002 -0.00035 1.48707 D24 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D25 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D26 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D27 3.08729 0.00000 -0.00001 0.00001 0.00001 3.08730 D28 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D29 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 D30 -0.24079 0.00000 0.00017 -0.00002 0.00015 -0.24064 D31 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D32 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D33 -0.20058 0.00000 0.00015 -0.00001 0.00014 -0.20044 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000700 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-3.772700D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5397 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0964 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1036 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1036 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3433 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0879 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4672 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4049 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6676 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.8079 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9048 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.8645 -DE/DX = 0.0 ! ! A6 A(1,2,14) 108.4323 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.9451 -DE/DX = 0.0 ! ! A8 A(3,2,14) 109.5317 -DE/DX = 0.0 ! ! A9 A(8,2,14) 105.9697 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9048 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.5317 -DE/DX = 0.0 ! ! A12 A(2,3,13) 109.9451 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.4323 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.8645 -DE/DX = 0.0 ! ! A15 A(9,3,13) 105.9697 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.4049 -DE/DX = 0.0 ! ! A17 A(3,4,10) 118.6676 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.8079 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7151 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.7261 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.5486 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7151 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.7261 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.5487 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.0857 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 153.2283 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -90.8343 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -153.8573 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -30.7148 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 85.2227 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.9342 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 176.8888 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -177.9059 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.917 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -42.217 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 78.0635 -DE/DX = 0.0 ! ! D13 D(1,2,3,13) -165.8782 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -165.8782 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -45.5977 -DE/DX = 0.0 ! ! D16 D(8,2,3,13) 70.4605 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) 78.0635 -DE/DX = 0.0 ! ! D18 D(14,2,3,9) -161.6559 -DE/DX = 0.0 ! ! D19 D(14,2,3,13) -45.5977 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 30.0857 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -153.8573 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -90.8343 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 85.2227 -DE/DX = 0.0 ! ! D24 D(13,3,4,5) 153.2283 -DE/DX = 0.0 ! ! D25 D(13,3,4,10) -30.7148 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -1.9342 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 176.8888 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -177.9059 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.917 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -13.7962 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 167.3557 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 167.3557 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -11.4925 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.399404 0.692119 0.043988 2 6 0 -1.090478 1.379465 -0.274088 3 6 0 -1.090481 2.851726 0.176487 4 6 0 -2.399412 3.539066 -0.141585 5 6 0 -3.545941 2.839527 -0.167470 6 6 0 -3.545937 1.391652 0.069875 7 1 0 -2.401436 -0.386432 0.186190 8 1 0 -0.248632 0.847863 0.184958 9 1 0 -0.924681 2.904054 1.266356 10 1 0 -2.401449 4.617618 -0.283788 11 1 0 -4.496643 3.337048 -0.345970 12 1 0 -4.496636 0.894127 0.248378 13 1 0 -0.248638 3.383333 -0.282561 14 1 0 -0.924680 1.327138 -1.363957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512252 0.000000 3 C 2.528783 1.539666 0.000000 4 C 2.852989 2.528783 1.512252 0.000000 5 C 2.443486 2.858750 2.479464 1.343337 0.000000 6 C 1.343337 2.479464 2.858750 2.443486 1.467200 7 H 1.087887 2.246967 3.493476 3.939160 3.441189 8 H 2.161007 1.096371 2.173534 3.460500 3.868228 9 H 2.926030 2.173667 1.103649 2.135502 2.988482 10 H 3.939160 3.493476 2.246967 1.087887 2.117781 11 H 3.397959 3.929282 3.480006 2.116828 1.087760 12 H 2.116828 3.480006 3.929282 3.397959 2.204843 13 H 3.460500 2.173534 1.096371 2.161007 3.343827 14 H 2.135502 1.103649 2.173667 2.926030 3.254214 6 7 8 9 10 6 C 0.000000 7 H 2.117781 0.000000 8 H 3.343827 2.481542 0.000000 9 H 3.254214 3.764952 2.419584 0.000000 10 H 3.441189 5.026072 4.366394 2.742278 0.000000 11 H 2.204843 4.305507 4.952123 3.942840 2.456331 12 H 1.087760 2.456331 4.248729 4.223144 4.305507 13 H 3.868228 4.366394 2.578213 1.756669 2.481542 14 H 2.988482 2.742278 1.756669 3.066791 3.764952 11 12 13 14 11 H 0.000000 12 H 2.514183 0.000000 13 H 4.248729 4.952123 0.000000 14 H 4.223144 3.942840 2.419584 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113664 1.425044 -0.064320 2 6 0 1.195265 0.731481 0.239954 3 6 0 1.195264 -0.731482 -0.239954 4 6 0 -0.113665 -1.425044 0.064320 5 6 0 -1.260196 -0.726164 0.104181 6 6 0 -1.260196 0.726165 -0.104181 7 1 0 -0.115698 2.506222 -0.184940 8 1 0 2.037109 1.272153 -0.208377 9 1 0 1.361062 -0.762018 -1.330651 10 1 0 -0.115700 -2.506221 0.184940 11 1 0 -2.210896 -1.227155 0.272704 12 1 0 -2.210895 1.227156 -0.272704 13 1 0 2.037108 -1.272154 0.208377 14 1 0 1.361063 0.762017 1.330651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547713 5.0411553 2.6739989 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.02271 -0.02480 0.69240 -0.69407 -0.11409 2 2S 0.00084 -0.00113 0.03444 -0.03453 -0.00615 3 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 4 2PY 0.00013 0.00001 -0.00011 0.00011 0.00021 5 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 6 3S 0.00313 -0.00423 -0.01049 0.01072 0.00523 7 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 8 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 9 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 10 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 11 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 12 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 13 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 14 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 15 4YZ 0.00005 0.00004 -0.00001 0.00002 -0.00001 16 2 C 1S 0.70174 -0.70184 -0.02280 0.02493 0.00257 17 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 18 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 19 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 20 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 21 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 22 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 23 3PY -0.00112 -0.00207 0.00003 -0.00056 -0.00004 24 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 25 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 26 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 27 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 28 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 29 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 30 4YZ -0.00012 -0.00003 0.00006 -0.00002 -0.00002 31 3 C 1S 0.70173 0.70184 -0.02280 -0.02494 0.00257 32 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 33 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 34 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 35 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 36 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 37 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 38 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 39 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 40 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 41 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 42 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 43 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 44 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 45 4YZ -0.00012 0.00003 0.00006 0.00002 -0.00002 46 4 C 1S 0.02271 0.02480 0.69224 0.69423 -0.11409 47 2S 0.00084 0.00113 0.03443 0.03454 -0.00615 48 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 49 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 50 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 51 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 52 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 53 3PY 0.00130 0.00170 -0.00188 -0.00162 0.00154 54 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 55 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 56 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 57 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 58 4XY -0.00007 -0.00012 -0.00011 -0.00008 0.00001 59 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 60 4YZ 0.00005 -0.00004 -0.00001 -0.00002 -0.00001 61 5 C 1S 0.00112 0.00184 0.11373 0.10152 0.69262 62 2S -0.00011 0.00020 0.00516 0.00470 0.03442 63 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 64 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 65 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 66 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 67 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 68 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 69 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 70 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 71 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 72 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 73 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 74 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 75 4YZ -0.00001 -0.00002 0.00001 0.00001 0.00003 76 6 C 1S 0.00112 -0.00184 0.11375 -0.10149 0.69262 77 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 78 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 79 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 80 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 81 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 82 3PX 0.00016 0.00101 0.00165 -0.00203 -0.00130 83 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 84 3PZ -0.00002 0.00014 0.00023 -0.00018 -0.00014 85 4XX 0.00000 -0.00005 -0.00123 0.00114 -0.00652 86 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 87 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 88 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 89 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 90 4YZ -0.00001 0.00002 0.00001 -0.00001 0.00003 91 7 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 92 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 93 8 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 94 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 95 9 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 96 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 97 10 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 98 2S 0.00037 0.00020 0.00095 0.00109 0.00008 99 11 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 100 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 101 12 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 102 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 103 13 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 104 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 105 14 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 106 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.10186 -0.09271 0.01519 -0.12679 0.01449 2 2S 0.00550 0.17663 -0.02993 0.24689 -0.02807 3 2PX -0.00015 -0.01119 0.10978 -0.02206 0.16967 4 2PY -0.00014 -0.05461 0.01063 -0.02039 0.00572 5 2PZ -0.00001 0.00629 0.01062 0.00578 0.03167 6 3S -0.00799 0.11312 -0.02379 0.19779 -0.04087 7 3PX 0.00095 0.00119 0.01982 0.00003 0.04194 8 3PY 0.00296 -0.00356 0.00227 0.00034 0.00748 9 3PZ -0.00020 0.00043 0.00185 0.00085 0.00809 10 4XX -0.00065 0.00303 0.00194 0.00255 0.00213 11 4YY -0.00076 0.00222 -0.00019 0.00092 -0.00025 12 4ZZ -0.00087 -0.00972 0.00191 -0.01192 0.00209 13 4XY 0.00005 0.00075 -0.00968 0.00131 -0.00816 14 4XZ 0.00003 0.00183 0.00154 0.00233 0.00231 15 4YZ -0.00001 -0.00156 -0.00077 -0.00205 -0.00182 16 2 C 1S -0.00186 -0.08894 -0.11096 -0.06272 -0.10245 17 2S -0.00027 0.16567 0.21507 0.12107 0.20646 18 2PX -0.00004 -0.03693 0.02490 -0.04252 0.01910 19 2PY 0.00000 -0.01987 -0.04045 0.06396 0.09801 20 2PZ 0.00001 -0.01382 -0.01052 -0.00032 0.04015 21 3S 0.00313 0.13095 0.18364 0.10490 0.20506 22 3PX -0.00096 -0.00843 0.01144 -0.00690 0.00975 23 3PY -0.00038 -0.00474 -0.00567 0.01380 0.03514 24 3PZ -0.00051 0.00131 -0.00140 0.00217 0.01682 25 4XX -0.00009 0.00171 -0.00510 0.00599 0.00011 26 4YY -0.00005 0.00109 0.00325 -0.00634 -0.01019 27 4ZZ -0.00003 -0.00287 0.00019 -0.00083 0.00339 28 4XY 0.00000 -0.00029 0.00218 -0.00385 0.00312 29 4XZ 0.00002 0.00126 -0.00145 0.00135 -0.00163 30 4YZ 0.00004 0.00109 0.00195 -0.00305 -0.00532 31 3 C 1S 0.00186 -0.08894 -0.11096 0.06272 0.10245 32 2S 0.00027 0.16567 0.21507 -0.12107 -0.20646 33 2PX 0.00004 -0.03693 0.02490 0.04252 -0.01910 34 2PY 0.00000 0.01987 0.04045 0.06396 0.09801 35 2PZ 0.00001 0.01382 0.01052 -0.00032 0.04015 36 3S -0.00313 0.13095 0.18364 -0.10490 -0.20506 37 3PX 0.00096 -0.00843 0.01144 0.00690 -0.00975 38 3PY -0.00038 0.00474 0.00567 0.01380 0.03514 39 3PZ -0.00051 -0.00131 0.00140 0.00217 0.01682 40 4XX 0.00009 0.00171 -0.00510 -0.00599 -0.00011 41 4YY 0.00005 0.00109 0.00325 0.00634 0.01019 42 4ZZ 0.00003 -0.00287 0.00019 0.00083 -0.00339 43 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0.00000 0.00012 0.00035 0.00004 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00001 0.00000 0.00006 0.00014 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00011 0.00001 0.00048 0.00001 99 11 H 1S 0.00000 -0.00014 -0.00012 -0.00051 -0.00001 100 2S 0.00016 -0.00232 -0.00216 -0.00790 -0.00026 101 12 H 1S -0.00199 0.03137 0.07576 0.02064 0.00234 102 2S -0.00119 0.01198 0.05029 0.01348 0.00147 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00002 0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00000 0.00007 0.00024 0.00000 -0.00082 81 82 83 84 85 81 3S 0.21736 82 3PX 0.00000 0.03994 83 3PY 0.00000 0.00000 0.05167 84 3PZ 0.00000 0.00000 0.00000 0.15737 85 4XX 0.00177 0.00000 0.00000 0.00000 0.00132 86 4YY -0.00128 0.00000 0.00000 0.00000 -0.00024 87 4ZZ -0.00662 0.00000 0.00000 0.00000 -0.00001 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00315 -0.00047 -0.00079 0.00000 -0.00003 92 2S -0.00960 -0.00217 -0.00606 -0.00003 -0.00068 93 8 H 1S 0.00008 0.00010 0.00004 -0.00001 0.00000 94 2S 0.00092 0.00124 0.00040 -0.00010 -0.00002 95 9 H 1S 0.00006 0.00007 0.00007 0.00004 0.00000 96 2S 0.00080 0.00059 0.00066 0.00131 0.00000 97 10 H 1S 0.00008 -0.00004 0.00027 0.00000 0.00000 98 2S 0.00123 -0.00036 0.00324 0.00005 -0.00001 99 11 H 1S -0.00422 0.00042 -0.00299 -0.00017 0.00000 100 2S -0.01627 0.00060 -0.01160 -0.00075 0.00017 101 12 H 1S 0.04118 0.03200 0.00844 0.00098 0.00399 102 2S 0.03139 0.02649 0.00792 0.00077 0.00420 103 13 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 104 2S 0.00029 0.00038 0.00011 -0.00005 0.00000 105 14 H 1S -0.00011 -0.00015 0.00000 -0.00076 0.00000 106 2S -0.00055 0.00001 -0.00001 -0.00523 -0.00003 86 87 88 89 90 86 4YY 0.00129 87 4ZZ 0.00008 0.00088 88 4XY 0.00000 0.00000 0.00134 89 4XZ 0.00000 0.00000 0.00000 0.00045 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 91 7 H 1S 0.00011 0.00000 0.00006 0.00000 0.00000 92 2S 0.00110 0.00009 0.00016 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S 0.00001 0.00000 0.00005 0.00000 0.00000 100 2S -0.00025 0.00007 0.00030 0.00001 0.00000 101 12 H 1S -0.00096 -0.00072 0.00300 0.00030 0.00006 102 2S -0.00167 -0.00070 0.00068 0.00006 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 91 92 93 94 95 91 7 H 1S 0.21637 92 2S 0.11352 0.15729 93 8 H 1S -0.00001 -0.00064 0.21525 94 2S -0.00067 -0.00284 0.11367 0.15703 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00090 0.21337 96 2S 0.00000 0.00003 -0.00118 -0.00487 0.11382 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00014 0.00020 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00016 0.00000 0.00001 -0.00001 101 12 H 1S -0.00002 -0.00114 0.00000 0.00000 0.00000 102 2S -0.00103 -0.00584 0.00000 -0.00014 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 -0.00005 -0.00046 104 2S 0.00000 -0.00014 -0.00005 0.00002 -0.00741 105 14 H 1S 0.00000 0.00020 -0.00046 -0.00741 0.00000 106 2S 0.00021 0.00213 -0.00766 -0.02222 0.00047 96 97 98 99 100 96 2S 0.16548 97 10 H 1S 0.00021 0.21637 98 2S 0.00213 0.11352 0.15729 99 11 H 1S 0.00000 -0.00002 -0.00114 0.21739 100 2S -0.00017 -0.00103 -0.00584 0.11592 0.16574 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00068 102 2S 0.00001 0.00000 -0.00016 -0.00068 -0.00373 103 13 H 1S -0.00766 -0.00001 -0.00064 0.00000 0.00000 104 2S -0.02222 -0.00067 -0.00284 0.00000 -0.00014 105 14 H 1S 0.00047 0.00000 0.00000 0.00000 0.00000 106 2S 0.00576 0.00000 0.00003 0.00000 0.00001 101 102 103 104 105 101 12 H 1S 0.21739 102 2S 0.11592 0.16574 103 13 H 1S 0.00000 0.00000 0.21525 104 2S 0.00000 0.00001 0.11367 0.15703 105 14 H 1S 0.00000 -0.00001 -0.00002 -0.00090 0.21337 106 2S 0.00000 -0.00017 -0.00118 -0.00487 0.11382 106 106 2S 0.16548 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70786 3 2PX 0.74277 4 2PY 0.73833 5 2PZ 0.56638 6 3S 0.53291 7 3PX 0.18346 8 3PY 0.23508 9 3PZ 0.41582 10 4XX 0.00014 11 4YY 0.01411 12 4ZZ -0.02353 13 4XY 0.00951 14 4XZ 0.00646 15 4YZ 0.00195 16 2 C 1S 1.99208 17 2S 0.68029 18 2PX 0.70624 19 2PY 0.69363 20 2PZ 0.71189 21 3S 0.59795 22 3PX 0.30105 23 3PY 0.25606 24 3PZ 0.33246 25 4XX 0.00163 26 4YY -0.00285 27 4ZZ 0.00724 28 4XY 0.01051 29 4XZ 0.00561 30 4YZ 0.00492 31 3 C 1S 1.99208 32 2S 0.68029 33 2PX 0.70624 34 2PY 0.69363 35 2PZ 0.71189 36 3S 0.59795 37 3PX 0.30105 38 3PY 0.25606 39 3PZ 0.33246 40 4XX 0.00163 41 4YY -0.00285 42 4ZZ 0.00724 43 4XY 0.01051 44 4XZ 0.00561 45 4YZ 0.00492 46 4 C 1S 1.99186 47 2S 0.70786 48 2PX 0.74277 49 2PY 0.73833 50 2PZ 0.56638 51 3S 0.53291 52 3PX 0.18346 53 3PY 0.23508 54 3PZ 0.41582 55 4XX 0.00014 56 4YY 0.01411 57 4ZZ -0.02353 58 4XY 0.00951 59 4XZ 0.00646 60 4YZ 0.00195 61 5 C 1S 1.99184 62 2S 0.70864 63 2PX 0.75978 64 2PY 0.73306 65 2PZ 0.57774 66 3S 0.50231 67 3PX 0.20188 68 3PY 0.20061 69 3PZ 0.43060 70 4XX 0.01005 71 4YY 0.00173 72 4ZZ -0.02346 73 4XY 0.01195 74 4XZ 0.00384 75 4YZ 0.00534 76 6 C 1S 1.99184 77 2S 0.70864 78 2PX 0.75978 79 2PY 0.73306 80 2PZ 0.57774 81 3S 0.50231 82 3PX 0.20188 83 3PY 0.20061 84 3PZ 0.43060 85 4XX 0.01005 86 4YY 0.00173 87 4ZZ -0.02346 88 4XY 0.01195 89 4XZ 0.00384 90 4YZ 0.00534 91 7 H 1S 0.53225 92 2S 0.34174 93 8 H 1S 0.53050 94 2S 0.32998 95 9 H 1S 0.52574 96 2S 0.32476 97 10 H 1S 0.53225 98 2S 0.34174 99 11 H 1S 0.53343 100 2S 0.34384 101 12 H 1S 0.53343 102 2S 0.34384 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934232 0.371965 -0.028050 -0.039849 -0.032211 0.665112 2 C 0.371965 5.031065 0.372943 -0.028050 -0.027372 -0.035436 3 C -0.028050 0.372943 5.031065 0.371965 -0.035436 -0.027372 4 C -0.039849 -0.028050 0.371965 4.934232 0.665112 -0.032211 5 C -0.032211 -0.027372 -0.035436 0.665112 4.826546 0.435981 6 C 0.665112 -0.035436 -0.027372 -0.032211 0.435981 4.826546 7 H 0.361438 -0.051529 0.003777 0.000278 0.005068 -0.035830 8 H -0.029602 0.364904 -0.032908 0.003799 0.000777 0.003142 9 H 0.001472 -0.036899 0.359874 -0.041263 -0.007369 0.003809 10 H 0.000278 0.003777 -0.051529 0.361438 -0.035830 0.005068 11 H 0.005827 -0.000093 0.006482 -0.050021 0.361585 -0.047882 12 H -0.050021 0.006482 -0.000093 0.005827 -0.047882 0.361585 13 H 0.003799 -0.032908 0.364904 -0.029602 0.003142 0.000777 14 H -0.041263 0.359874 -0.036899 0.001472 0.003809 -0.007369 7 8 9 10 11 12 1 C 0.361438 -0.029602 0.001472 0.000278 0.005827 -0.050021 2 C -0.051529 0.364904 -0.036899 0.003777 -0.000093 0.006482 3 C 0.003777 -0.032908 0.359874 -0.051529 0.006482 -0.000093 4 C 0.000278 0.003799 -0.041263 0.361438 -0.050021 0.005827 5 C 0.005068 0.000777 -0.007369 -0.035830 0.361585 -0.047882 6 C -0.035830 0.003142 0.003809 0.005068 -0.047882 0.361585 7 H 0.600692 -0.004162 0.000035 0.000013 -0.000167 -0.008026 8 H -0.004162 0.599606 -0.006978 -0.000140 0.000009 -0.000148 9 H 0.000035 -0.006978 0.606490 0.002543 -0.000178 0.000007 10 H 0.000013 -0.000140 0.002543 0.600692 -0.008026 -0.000167 11 H -0.000167 0.000009 -0.000178 -0.008026 0.614979 -0.005102 12 H -0.008026 -0.000148 0.000007 -0.000167 -0.005102 0.614979 13 H -0.000140 -0.000081 -0.037742 -0.004162 -0.000148 0.000009 14 H 0.002543 -0.037742 0.006698 0.000035 0.000007 -0.000178 13 14 1 C 0.003799 -0.041263 2 C -0.032908 0.359874 3 C 0.364904 -0.036899 4 C -0.029602 0.001472 5 C 0.003142 0.003809 6 C 0.000777 -0.007369 7 H -0.000140 0.002543 8 H -0.000081 -0.037742 9 H -0.037742 0.006698 10 H -0.004162 0.000035 11 H -0.000148 0.000007 12 H 0.000009 -0.000178 13 H 0.599606 -0.006978 14 H -0.006978 0.606490 Mulliken charges: 1 1 C -0.123125 2 C -0.298724 3 C -0.298724 4 C -0.123125 5 C -0.115919 6 C -0.115919 7 H 0.126011 8 H 0.139524 9 H 0.149503 10 H 0.126011 11 H 0.122730 12 H 0.122730 13 H 0.139524 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002886 2 C -0.009696 3 C -0.009696 4 C 0.002886 5 C 0.006810 6 C 0.006810 Electronic spatial extent (au): = 508.2422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8889 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609380347D+02 E-N=-9.769113190108D+02 KE= 2.310703019917D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570672 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409563 1.201253 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264766 25 V 0.097600 0.948797 26 V 0.139795 0.930360 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208531 31 V 0.194521 1.184217 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269877 1.467273 36 V 0.342131 1.413706 37 V 0.408896 1.816893 38 V 0.482373 1.628605 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225640 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561524 48 V 0.648332 1.998515 49 V 0.661960 2.269029 50 V 0.724546 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671701 55 V 0.851674 2.756099 56 V 0.865269 2.638507 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506158 63 V 1.063317 2.192685 64 V 1.066504 2.232262 65 V 1.086373 2.133935 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345361 2.443749 69 V 1.385947 2.442059 70 V 1.410979 2.481269 71 V 1.508579 2.637382 72 V 1.517437 2.712555 73 V 1.578981 2.734065 74 V 1.598498 2.740595 75 V 1.703700 2.741709 76 V 1.727591 3.076560 77 V 1.852888 3.098458 78 V 1.861001 3.120666 79 V 1.902087 3.181700 80 V 1.933572 3.448197 81 V 1.943595 3.337605 82 V 2.007152 3.402462 83 V 2.036411 3.319204 84 V 2.054975 3.426341 85 V 2.181406 3.483694 86 V 2.187770 3.600059 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383352 3.764997 91 V 2.389471 3.743272 92 V 2.520274 3.898883 93 V 2.530306 4.099591 94 V 2.559967 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902443 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217893 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703019917D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RB3LYP|6-31G(d)|C6H8|JHT114|06-Feb -2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral= grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.3994044 244,0.6921188916,0.0439880044|C,-1.0904775038,1.3794650511,-0.27408792 68|C,-1.0904806,2.8517264585,0.1764874222|C,-2.3994116226,3.5390662126 ,-0.1415854653|C,-3.5459412478,2.8395273482,-0.167469917|C,-3.54593741 54,1.3916521373,0.0698752129|H,-2.4014359882,-0.3864324811,0.186190328 9|H,-0.2486317497,0.8478625855,0.1849581696|H,-0.9246813827,2.90405421 87,1.2663559452|H,-2.4014487856,4.6176175573,-0.2837879098|H,-4.496642 6184,3.3370480511,-0.3459701001|H,-4.4966359215,0.894126753,0.24837760 08|H,-0.2486384893,3.3833330777,-0.2825605446|H,-0.9246804907,1.327138 0183,-1.3639568206||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119 |RMSD=2.597e-009|RMSF=7.553e-006|Dipole=0.1485156,0.0000003,-0.0000002 |Quadrupole=1.1522421,0.8934816,-2.0457237,0.0000002,-0.0000029,-0.357 3104|PG=C01 [X(C6H8)]||@ A MAN THINKING OR WORKING IS ALWAYS ALONE, LET HIM BE WHERE HE WILL. -- THOREAU Job cpu time: 0 days 0 hours 4 minutes 23.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 12:07:27 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:\Y3T1\Computational - Transition State\Exercise 2\cyclohexadiene_DFT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3994044244,0.6921188916,0.0439880044 C,0,-1.0904775038,1.3794650511,-0.2740879268 C,0,-1.0904806,2.8517264585,0.1764874222 C,0,-2.3994116226,3.5390662126,-0.1415854653 C,0,-3.5459412478,2.8395273482,-0.167469917 C,0,-3.5459374154,1.3916521373,0.0698752129 H,0,-2.4014359882,-0.3864324811,0.1861903289 H,0,-0.2486317497,0.8478625855,0.1849581696 H,0,-0.9246813827,2.9040542187,1.2663559452 H,0,-2.4014487856,4.6176175573,-0.2837879098 H,0,-4.4966426184,3.3370480511,-0.3459701001 H,0,-4.4966359215,0.894126753,0.2483776008 H,0,-0.2486384893,3.3833330777,-0.2825605446 H,0,-0.9246804907,1.3271380183,-1.3639568206 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5397 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0964 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1036 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1036 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0964 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3433 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0879 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4672 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0878 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4049 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.6676 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.8079 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.9048 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 110.8645 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 108.4323 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.9451 calculate D2E/DX2 analytically ! ! A8 A(3,2,14) 109.5317 calculate D2E/DX2 analytically ! ! A9 A(8,2,14) 105.9697 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.9048 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 109.5317 calculate D2E/DX2 analytically ! ! A12 A(2,3,13) 109.9451 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 108.4323 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 110.8645 calculate D2E/DX2 analytically ! ! A15 A(9,3,13) 105.9697 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.4049 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 118.6676 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 120.8079 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.7151 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 120.7261 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 118.5486 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.7151 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.7261 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.5487 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 30.0857 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 153.2283 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -90.8343 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -153.8573 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -30.7148 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) 85.2227 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -1.9342 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 176.8888 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -177.9059 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.917 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -42.217 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 78.0635 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,13) -165.8782 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -165.8782 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -45.5977 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,13) 70.4605 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,4) 78.0635 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,9) -161.6559 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,13) -45.5977 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 30.0857 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -153.8573 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,5) -90.8343 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,10) 85.2227 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,5) 153.2283 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,10) -30.7148 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -1.9342 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) 176.8888 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) -177.9059 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) 0.917 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -13.7962 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) 167.3557 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 167.3557 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -11.4925 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 -2.399404 0.692119 0.043988 2 6 0 -1.090478 1.379465 -0.274088 3 6 0 -1.090481 2.851726 0.176487 4 6 0 -2.399412 3.539066 -0.141585 5 6 0 -3.545941 2.839527 -0.167470 6 6 0 -3.545937 1.391652 0.069875 7 1 0 -2.401436 -0.386432 0.186190 8 1 0 -0.248632 0.847863 0.184958 9 1 0 -0.924681 2.904054 1.266356 10 1 0 -2.401449 4.617618 -0.283788 11 1 0 -4.496643 3.337048 -0.345970 12 1 0 -4.496636 0.894127 0.248378 13 1 0 -0.248638 3.383333 -0.282561 14 1 0 -0.924680 1.327138 -1.363957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512252 0.000000 3 C 2.528783 1.539666 0.000000 4 C 2.852989 2.528783 1.512252 0.000000 5 C 2.443486 2.858750 2.479464 1.343337 0.000000 6 C 1.343337 2.479464 2.858750 2.443486 1.467200 7 H 1.087887 2.246967 3.493476 3.939160 3.441189 8 H 2.161007 1.096371 2.173534 3.460500 3.868228 9 H 2.926030 2.173667 1.103649 2.135502 2.988482 10 H 3.939160 3.493476 2.246967 1.087887 2.117781 11 H 3.397959 3.929282 3.480006 2.116828 1.087760 12 H 2.116828 3.480006 3.929282 3.397959 2.204843 13 H 3.460500 2.173534 1.096371 2.161007 3.343827 14 H 2.135502 1.103649 2.173667 2.926030 3.254214 6 7 8 9 10 6 C 0.000000 7 H 2.117781 0.000000 8 H 3.343827 2.481542 0.000000 9 H 3.254214 3.764952 2.419584 0.000000 10 H 3.441189 5.026072 4.366394 2.742278 0.000000 11 H 2.204843 4.305507 4.952123 3.942840 2.456331 12 H 1.087760 2.456331 4.248729 4.223144 4.305507 13 H 3.868228 4.366394 2.578213 1.756669 2.481542 14 H 2.988482 2.742278 1.756669 3.066791 3.764952 11 12 13 14 11 H 0.000000 12 H 2.514183 0.000000 13 H 4.248729 4.952123 0.000000 14 H 4.223144 3.942840 2.419584 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113664 1.425044 -0.064320 2 6 0 1.195265 0.731481 0.239954 3 6 0 1.195264 -0.731482 -0.239954 4 6 0 -0.113665 -1.425044 0.064320 5 6 0 -1.260196 -0.726164 0.104181 6 6 0 -1.260196 0.726165 -0.104181 7 1 0 -0.115698 2.506222 -0.184940 8 1 0 2.037109 1.272153 -0.208377 9 1 0 1.361062 -0.762018 -1.330651 10 1 0 -0.115700 -2.506221 0.184940 11 1 0 -2.210896 -1.227155 0.272704 12 1 0 -2.210895 1.227156 -0.272704 13 1 0 2.037108 -1.272154 0.208377 14 1 0 1.361063 0.762017 1.330651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547713 5.0411553 2.6739989 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.214794180417 2.692942352406 -0.121547980254 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.214794180417 2.692942352406 -0.121547980254 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.214794180417 2.692942352406 -0.121547980254 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.214794180417 2.692942352406 -0.121547980254 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.258722772828 1.382298865645 0.453447470394 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 2.258722772828 1.382298865645 0.453447470394 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 2.258722772828 1.382298865645 0.453447470394 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.258722772828 1.382298865645 0.453447470394 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.258722008648 -1.382300052101 -0.453447484942 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.258722008648 -1.382300052101 -0.453447484942 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.258722008648 -1.382300052101 -0.453447484942 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.258722008648 -1.382300052101 -0.453447484942 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.214795605678 -2.692942255144 0.121548038420 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 -0.214795605678 -2.692942255144 0.121548038420 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 -0.214795605678 -2.692942255144 0.121548038420 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.214795605678 -2.692942255144 0.121548038420 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.381425434348 -1.372251725740 0.196873818763 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -2.381425434348 -1.372251725740 0.196873818763 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -2.381425434348 -1.372251725740 0.196873818763 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.381425434348 -1.372251725740 0.196873818763 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.381424701850 1.372252966088 -0.196873868181 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.381424701850 1.372252966088 -0.196873868181 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.381424701850 1.372252966088 -0.196873868181 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.381424701850 1.372252966088 -0.196873868181 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.218638052270 4.736072377219 -0.349485500827 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.218638052270 4.736072377219 -0.349485500827 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.849577480305 2.404021023157 -0.393776138566 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 3.849577480305 2.404021023157 -0.393776138566 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.572034924547 -1.440005090746 -2.514565738820 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 2.572034924547 -1.440005090746 -2.514565738820 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.218640513188 -4.736072248654 0.349485795551 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.218640513188 -4.736072248654 0.349485795551 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -4.177988207318 -2.318986988301 0.515335717910 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -4.177988207318 -2.318986988301 0.515335717910 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -4.177986965052 2.318989215682 -0.515335702404 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -4.177986965052 2.318989215682 -0.515335702404 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.849576258893 -2.404023096191 0.393775911437 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 3.849576258893 -2.404023096191 0.393775911437 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.572035918986 1.440003900915 2.514565690527 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 2.572035918986 1.440003900915 2.514565690527 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609380347 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\cyclohexadiene_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 21 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.10D-14 3.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 234 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.02271 -0.02480 0.69241 -0.69406 -0.11409 2 2S 0.00084 -0.00113 0.03444 -0.03453 -0.00615 3 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 4 2PY 0.00013 0.00001 -0.00011 0.00011 0.00021 5 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 6 3S 0.00313 -0.00423 -0.01049 0.01072 0.00523 7 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 8 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 9 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 10 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 11 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 12 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 13 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 14 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 15 4YZ 0.00005 0.00004 -0.00001 0.00002 -0.00001 16 2 C 1S 0.70174 -0.70184 -0.02280 0.02493 0.00257 17 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 18 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 19 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 20 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 21 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 22 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 23 3PY -0.00112 -0.00207 0.00003 -0.00056 -0.00004 24 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 25 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 26 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 27 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 28 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 29 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 30 4YZ -0.00012 -0.00003 0.00006 -0.00002 -0.00002 31 3 C 1S 0.70173 0.70184 -0.02280 -0.02494 0.00257 32 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 33 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 34 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 35 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 36 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 37 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 38 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 39 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 40 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 41 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 42 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 43 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 44 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 45 4YZ -0.00012 0.00003 0.00006 0.00002 -0.00002 46 4 C 1S 0.02271 0.02480 0.69223 0.69424 -0.11409 47 2S 0.00084 0.00113 0.03443 0.03454 -0.00615 48 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 49 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 50 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 51 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 52 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 53 3PY 0.00130 0.00170 -0.00188 -0.00162 0.00154 54 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 55 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 56 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 57 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 58 4XY -0.00007 -0.00012 -0.00011 -0.00008 0.00001 59 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 60 4YZ 0.00005 -0.00004 -0.00001 -0.00002 -0.00001 61 5 C 1S 0.00112 0.00184 0.11373 0.10152 0.69262 62 2S -0.00011 0.00020 0.00516 0.00470 0.03442 63 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 64 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 65 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 66 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 67 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 68 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 69 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 70 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 71 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 72 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 73 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 74 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 75 4YZ -0.00001 -0.00002 0.00001 0.00001 0.00003 76 6 C 1S 0.00112 -0.00184 0.11375 -0.10149 0.69262 77 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 78 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 79 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 80 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 81 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 82 3PX 0.00016 0.00101 0.00165 -0.00203 -0.00130 83 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 84 3PZ -0.00002 0.00014 0.00023 -0.00018 -0.00014 85 4XX 0.00000 -0.00005 -0.00123 0.00114 -0.00652 86 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 87 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 88 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 89 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 90 4YZ -0.00001 0.00002 0.00001 -0.00001 0.00003 91 7 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 92 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 93 8 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 94 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 95 9 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 96 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 97 10 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 98 2S 0.00037 0.00020 0.00095 0.00109 0.00008 99 11 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 100 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 101 12 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 102 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 103 13 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 104 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 105 14 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 106 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.10186 -0.09271 0.01519 -0.12679 0.01449 2 2S 0.00550 0.17663 -0.02993 0.24689 -0.02807 3 2PX -0.00015 -0.01119 0.10978 -0.02206 0.16967 4 2PY -0.00014 -0.05461 0.01063 -0.02039 0.00572 5 2PZ -0.00001 0.00629 0.01062 0.00578 0.03167 6 3S -0.00799 0.11312 -0.02379 0.19779 -0.04087 7 3PX 0.00095 0.00119 0.01982 0.00003 0.04194 8 3PY 0.00296 -0.00356 0.00227 0.00034 0.00748 9 3PZ -0.00020 0.00043 0.00185 0.00085 0.00809 10 4XX -0.00065 0.00303 0.00194 0.00255 0.00213 11 4YY -0.00076 0.00222 -0.00019 0.00092 -0.00025 12 4ZZ -0.00087 -0.00972 0.00191 -0.01192 0.00209 13 4XY 0.00005 0.00075 -0.00968 0.00131 -0.00816 14 4XZ 0.00003 0.00183 0.00154 0.00233 0.00231 15 4YZ -0.00001 -0.00156 -0.00077 -0.00205 -0.00182 16 2 C 1S -0.00186 -0.08894 -0.11096 -0.06272 -0.10245 17 2S -0.00027 0.16567 0.21507 0.12107 0.20646 18 2PX -0.00004 -0.03693 0.02490 -0.04252 0.01910 19 2PY 0.00000 -0.01987 -0.04045 0.06396 0.09801 20 2PZ 0.00001 -0.01382 -0.01052 -0.00032 0.04015 21 3S 0.00313 0.13095 0.18364 0.10490 0.20506 22 3PX -0.00096 -0.00843 0.01144 -0.00690 0.00975 23 3PY -0.00038 -0.00474 -0.00567 0.01380 0.03514 24 3PZ -0.00051 0.00131 -0.00140 0.00217 0.01682 25 4XX -0.00009 0.00171 -0.00510 0.00599 0.00011 26 4YY -0.00005 0.00109 0.00325 -0.00634 -0.01019 27 4ZZ -0.00003 -0.00287 0.00019 -0.00083 0.00339 28 4XY 0.00000 -0.00029 0.00218 -0.00385 0.00312 29 4XZ 0.00002 0.00126 -0.00145 0.00135 -0.00163 30 4YZ 0.00004 0.00109 0.00195 -0.00305 -0.00532 31 3 C 1S 0.00186 -0.08894 -0.11096 0.06272 0.10245 32 2S 0.00027 0.16567 0.21507 -0.12107 -0.20646 33 2PX 0.00004 -0.03693 0.02490 0.04252 -0.01910 34 2PY 0.00000 0.01987 0.04045 0.06396 0.09801 35 2PZ 0.00001 0.01382 0.01052 -0.00032 0.04015 36 3S -0.00313 0.13095 0.18364 -0.10490 -0.20506 37 3PX 0.00096 -0.00843 0.01144 0.00690 -0.00975 38 3PY -0.00038 0.00474 0.00567 0.01380 0.03514 39 3PZ -0.00051 -0.00131 0.00140 0.00217 0.01682 40 4XX 0.00009 0.00171 -0.00510 -0.00599 -0.00011 41 4YY 0.00005 0.00109 0.00325 0.00634 0.01019 42 4ZZ 0.00003 -0.00287 0.00019 0.00083 -0.00339 43 4XY 0.00000 0.00029 -0.00218 -0.00385 0.00312 44 4XZ 0.00002 -0.00126 0.00145 0.00135 -0.00163 45 4YZ -0.00004 0.00109 0.00195 0.00305 0.00532 46 4 C 1S -0.10186 -0.09271 0.01519 0.12679 -0.01449 47 2S -0.00550 0.17663 -0.02993 -0.24689 0.02807 48 2PX 0.00015 -0.01119 0.10978 0.02206 -0.16967 49 2PY -0.00014 0.05461 -0.01063 -0.02039 0.00572 50 2PZ -0.00001 -0.00629 -0.01062 0.00578 0.03167 51 3S 0.00799 0.11312 -0.02379 -0.19779 0.04087 52 3PX -0.00095 0.00119 0.01982 -0.00003 -0.04194 53 3PY 0.00296 0.00356 -0.00227 0.00034 0.00748 54 3PZ -0.00020 -0.00043 -0.00185 0.00085 0.00809 55 4XX 0.00065 0.00303 0.00194 -0.00255 -0.00213 56 4YY 0.00076 0.00222 -0.00019 -0.00092 0.00025 57 4ZZ 0.00087 -0.00972 0.00191 0.01192 -0.00209 58 4XY 0.00005 -0.00075 0.00968 0.00131 -0.00816 59 4XZ 0.00003 -0.00183 -0.00154 0.00233 0.00231 60 4YZ 0.00001 -0.00156 -0.00077 0.00205 0.00182 61 5 C 1S 0.69476 -0.09472 0.10589 0.07315 -0.07804 62 2S 0.03505 0.18077 -0.20690 -0.14546 0.15889 63 2PX 0.00018 0.05350 0.00091 -0.06342 0.00987 64 2PY 0.00030 0.02014 -0.03760 0.08558 -0.09619 65 2PZ -0.00005 -0.00799 0.00638 -0.00081 0.01615 66 3S -0.01718 0.11809 -0.15157 -0.09249 0.11541 67 3PX -0.00370 0.00463 0.00865 0.01138 -0.02713 68 3PY -0.00300 0.00393 -0.00713 0.02163 -0.03018 69 3PZ 0.00070 -0.00060 0.00036 -0.00231 0.00820 70 4XX -0.00623 0.00269 0.00132 -0.00646 0.00334 71 4YY -0.00607 0.00294 -0.00518 0.00708 -0.00683 72 4ZZ -0.00651 -0.01015 0.01031 0.00654 -0.00636 73 4XY -0.00015 -0.00048 -0.00095 0.00506 0.00048 74 4XZ 0.00001 -0.00140 0.00130 0.00131 -0.00073 75 4YZ -0.00008 -0.00181 0.00267 -0.00033 0.00010 76 6 C 1S -0.69476 -0.09472 0.10589 -0.07316 0.07804 77 2S -0.03505 0.18077 -0.20690 0.14546 -0.15889 78 2PX -0.00018 0.05350 0.00091 0.06342 -0.00987 79 2PY 0.00030 -0.02014 0.03760 0.08558 -0.09619 80 2PZ -0.00005 0.00799 -0.00638 -0.00081 0.01615 81 3S 0.01718 0.11809 -0.15157 0.09249 -0.11541 82 3PX 0.00370 0.00463 0.00865 -0.01138 0.02713 83 3PY -0.00300 -0.00393 0.00713 0.02163 -0.03018 84 3PZ 0.00070 0.00060 -0.00036 -0.00231 0.00820 85 4XX 0.00623 0.00269 0.00132 0.00646 -0.00334 86 4YY 0.00607 0.00294 -0.00518 -0.00708 0.00683 87 4ZZ 0.00651 -0.01015 0.01031 -0.00654 0.00636 88 4XY -0.00015 0.00048 0.00095 0.00506 0.00048 89 4XZ 0.00001 0.00140 -0.00130 0.00131 -0.00073 90 4YZ 0.00008 -0.00181 0.00267 0.00033 -0.00010 91 7 H 1S -0.00006 0.03672 -0.00650 0.07585 -0.00979 92 2S -0.00021 0.00377 -0.00150 0.01736 -0.00454 93 8 H 1S -0.00007 0.04002 0.07234 0.03993 0.09785 94 2S -0.00016 0.00579 0.01531 0.00892 0.03809 95 9 H 1S 0.00009 0.04333 0.06717 -0.03748 -0.09614 96 2S -0.00010 0.00153 0.01503 -0.00566 -0.03500 97 10 H 1S 0.00006 0.03672 -0.00650 -0.07585 0.00979 98 2S 0.00021 0.00377 -0.00150 -0.01736 0.00454 99 11 H 1S -0.00029 0.03726 -0.06327 -0.04174 0.07658 100 2S 0.00046 0.00411 -0.01426 -0.00204 0.02253 101 12 H 1S 0.00029 0.03726 -0.06327 0.04174 -0.07658 102 2S -0.00046 0.00411 -0.01426 0.00204 -0.02253 103 13 H 1S 0.00007 0.04002 0.07234 -0.03993 -0.09785 104 2S 0.00016 0.00579 0.01531 -0.00892 -0.03809 105 14 H 1S -0.00009 0.04333 0.06717 0.03748 0.09614 106 2S 0.00010 0.00153 0.01503 0.00566 0.03500 11 12 13 14 15 O O O O O Eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 1 1 C 1S -0.10330 -0.00586 0.05685 -0.03452 -0.00301 2 2S 0.21140 0.01185 -0.11852 0.07091 0.00600 3 2PX -0.00130 -0.00201 -0.08362 -0.03745 0.27039 4 2PY 0.07478 0.20786 -0.10826 0.03172 0.04617 5 2PZ -0.00629 -0.02125 0.04345 0.07500 0.05639 6 3S 0.17231 0.02909 -0.11521 0.10357 0.02991 7 3PX 0.00831 -0.00589 -0.03555 -0.01074 0.08444 8 3PY 0.04484 0.06814 -0.04814 0.00745 0.00276 9 3PZ -0.00378 -0.00619 0.01987 0.03947 0.02422 10 4XX -0.00763 0.00299 0.01061 -0.00990 -0.00255 11 4YY 0.00451 0.00144 -0.00979 0.00515 0.00417 12 4ZZ -0.00833 0.00009 0.00560 -0.00069 0.00051 13 4XY -0.00053 -0.00132 0.00227 0.00107 -0.00536 14 4XZ 0.00060 0.00044 0.00314 0.00206 0.00206 15 4YZ -0.00167 -0.00065 -0.00039 -0.00511 -0.00234 16 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-0.64362 74 4XZ -0.11672 0.06723 -0.11406 -0.02468 0.09505 75 4YZ 0.03522 -0.15388 0.02042 -0.11120 -0.10127 76 6 C 1S 0.04302 0.02456 -0.02477 0.00566 0.06885 77 2S 0.17457 -0.14720 0.12654 0.13323 -0.12439 78 2PX -0.12399 -0.37527 0.23975 0.30254 -0.09641 79 2PY -0.13870 -0.31755 0.01363 0.35998 0.04083 80 2PZ -0.01317 0.00275 0.03286 -0.01329 -0.02556 81 3S -2.09032 -0.94233 1.05510 -0.01378 -2.08179 82 3PX -1.34354 -0.45167 0.44032 0.82547 -0.83756 83 3PY 0.04521 -0.18408 0.47834 1.51782 0.76031 84 3PZ -0.14127 -0.05021 0.03187 -0.18300 -0.17172 85 4XX -0.43870 -0.12545 0.52426 0.62322 0.35854 86 4YY 0.17996 -0.18100 -0.26213 -0.51648 -0.48602 87 4ZZ 0.31662 0.24978 -0.17406 -0.05167 0.32931 88 4XY -0.20399 -0.44653 0.15823 0.51974 -0.64362 89 4XZ -0.11672 -0.06723 0.11406 -0.02467 0.09505 90 4YZ -0.03522 -0.15388 0.02042 0.11120 0.10127 91 7 H 1S -0.14757 0.19990 0.17535 0.03479 0.22476 92 2S 0.24601 -0.02001 -0.08335 0.02742 0.03529 93 8 H 1S 0.10333 -0.08783 -0.07748 0.01833 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-0.91209 26 4YY -0.31004 -0.37257 -0.91112 0.77930 -1.07318 27 4ZZ -0.35849 -0.38354 -1.05724 0.78602 -0.94061 28 4XY -0.04584 -0.07324 -0.03003 -0.10513 0.00160 29 4XZ 0.01899 0.03493 0.02542 0.04737 0.00440 30 4YZ 0.00736 -0.03446 0.03374 -0.07517 -0.06835 31 3 C 1S -0.09182 0.10198 -0.27309 0.21538 0.24994 32 2S 0.56275 -0.45019 1.48976 -1.14852 -1.36345 33 2PX -0.04827 0.04791 0.01424 -0.08877 -0.02109 34 2PY 0.00805 0.06553 0.01956 -0.02438 0.06179 35 2PZ 0.00275 -0.02216 0.01154 0.00910 0.02084 36 3S 0.30116 -0.59238 1.05837 -1.36809 -1.65952 37 3PX 0.09426 -0.02885 0.00747 0.27254 -0.00209 38 3PY -0.08626 -0.16051 -0.09274 0.05034 -0.12195 39 3PZ 0.07184 0.04363 -0.03896 0.06535 -0.01082 40 4XX -0.31970 0.24234 -1.00337 0.93026 0.91209 41 4YY -0.31004 0.37257 -0.91112 0.77930 1.07318 42 4ZZ -0.35849 0.38354 -1.05724 0.78602 0.94061 43 4XY 0.04584 -0.07324 0.03003 0.10513 0.00160 44 4XZ -0.01899 0.03493 -0.02542 -0.04737 0.00440 45 4YZ 0.00736 0.03446 0.03374 -0.07517 0.06835 46 4 C 1S -0.15424 0.29764 -0.15022 -0.26763 0.04993 47 2S 1.08276 -1.85280 0.85751 1.52954 -0.18194 48 2PX -0.09429 0.00880 0.16063 0.03694 -0.17079 49 2PY 0.06784 0.04938 -0.06607 -0.14314 0.07328 50 2PZ -0.00089 -0.01148 -0.00393 0.01663 0.01551 51 3S 0.22230 -0.87026 0.68219 1.81963 -0.47888 52 3PX 0.00211 0.00410 -0.24112 0.06700 0.25750 53 3PY -0.02901 -0.03267 0.14487 0.44801 -0.17134 54 3PZ -0.01189 0.00614 -0.02046 -0.08175 -0.02369 55 4XX -0.52891 1.15413 -0.59309 -1.26208 0.25502 56 4YY -0.60131 1.15795 -0.61156 -1.03246 0.19082 57 4ZZ -0.59618 1.15499 -0.55077 -1.00191 0.15761 58 4XY -0.04328 -0.03134 0.15124 0.00858 -0.14817 59 4XZ -0.00964 -0.00203 -0.02212 0.02881 0.01503 60 4YZ -0.00280 -0.00713 -0.03446 0.01930 -0.00297 61 5 C 1S -0.27963 0.13919 0.17575 0.08569 -0.24333 62 2S 1.84344 -0.90976 -0.92897 -0.44108 1.43541 63 2PX 0.00396 -0.10345 0.15546 0.14678 -0.11659 64 2PY 0.04557 0.14528 -0.06797 -0.10166 -0.06251 65 2PZ -0.00596 -0.00226 -0.00575 -0.00666 0.03071 66 3S 0.62374 -0.40993 -0.88282 -0.77979 1.70170 67 3PX -0.03368 -0.00591 -0.25715 -0.25135 0.31456 68 3PY -0.02298 -0.16194 0.04601 0.03369 0.16259 69 3PZ 0.00461 0.00351 0.04075 0.03647 -0.05839 70 4XX -1.12497 0.42554 0.75035 0.44641 -1.00282 71 4YY -0.99224 0.60424 0.59779 0.35784 -1.16254 72 4ZZ -1.08017 0.55318 0.67230 0.29697 -0.90421 73 4XY -0.00402 0.05636 -0.08099 -0.12157 0.10933 74 4XZ 0.00990 -0.00127 -0.00351 -0.01644 -0.01258 75 4YZ -0.02032 -0.02239 0.02345 0.01155 0.02996 76 6 C 1S -0.27963 -0.13919 0.17575 0.08569 0.24333 77 2S 1.84344 0.90976 -0.92897 -0.44108 -1.43541 78 2PX 0.00396 0.10345 0.15546 0.14678 0.11659 79 2PY -0.04557 0.14528 0.06797 0.10166 -0.06251 80 2PZ 0.00596 -0.00226 0.00575 0.00666 0.03071 81 3S 0.62374 0.40993 -0.88282 -0.77979 -1.70170 82 3PX -0.03368 0.00591 -0.25715 -0.25135 -0.31456 83 3PY 0.02298 -0.16194 -0.04601 -0.03369 0.16259 84 3PZ -0.00461 0.00351 -0.04075 -0.03647 -0.05839 85 4XX -1.12497 -0.42554 0.75035 0.44641 1.00282 86 4YY -0.99224 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2S -0.09994 -0.17781 -0.32740 0.21302 -0.29340 106 V Eigenvalues -- 4.60242 1 1 C 1S 0.16089 2 2S -0.92108 3 2PX -0.09238 4 2PY -0.11559 5 2PZ 0.00896 6 3S -1.89205 7 3PX -0.06217 8 3PY 0.49221 9 3PZ -0.07187 10 4XX 0.91519 11 4YY 0.65584 12 4ZZ 0.57211 13 4XY 0.01871 14 4XZ 0.06603 15 4YZ 0.00214 16 2 C 1S -0.24732 17 2S 1.28129 18 2PX 0.05883 19 2PY 0.01889 20 2PZ 0.04634 21 3S 2.45932 22 3PX -0.23203 23 3PY -0.19084 24 3PZ -0.16297 25 4XX -0.99266 26 4YY -1.08152 27 4ZZ -0.87873 28 4XY 0.08129 29 4XZ -0.01537 30 4YZ -0.03348 31 3 C 1S 0.24732 32 2S -1.28129 33 2PX -0.05883 34 2PY 0.01889 35 2PZ 0.04634 36 3S -2.45932 37 3PX 0.23203 38 3PY -0.19084 39 3PZ -0.16297 40 4XX 0.99266 41 4YY 1.08152 42 4ZZ 0.87873 43 4XY 0.08129 44 4XZ -0.01537 45 4YZ 0.03348 46 4 C 1S -0.16089 47 2S 0.92108 48 2PX 0.09238 49 2PY -0.11559 50 2PZ 0.00896 51 3S 1.89205 52 3PX 0.06217 53 3PY 0.49221 54 3PZ -0.07187 55 4XX -0.91519 56 4YY -0.65584 57 4ZZ -0.57211 58 4XY 0.01871 59 4XZ 0.06603 60 4YZ -0.00214 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0.00000 0.00000 0.00000 106 2S 0.00576 0.00000 0.00003 0.00000 0.00001 101 102 103 104 105 101 12 H 1S 0.21739 102 2S 0.11592 0.16574 103 13 H 1S 0.00000 0.00000 0.21525 104 2S 0.00000 0.00001 0.11367 0.15703 105 14 H 1S 0.00000 -0.00001 -0.00002 -0.00090 0.21337 106 2S 0.00000 -0.00017 -0.00118 -0.00487 0.11382 106 106 2S 0.16548 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70786 3 2PX 0.74277 4 2PY 0.73833 5 2PZ 0.56638 6 3S 0.53291 7 3PX 0.18346 8 3PY 0.23508 9 3PZ 0.41582 10 4XX 0.00014 11 4YY 0.01411 12 4ZZ -0.02353 13 4XY 0.00951 14 4XZ 0.00646 15 4YZ 0.00195 16 2 C 1S 1.99208 17 2S 0.68029 18 2PX 0.70624 19 2PY 0.69363 20 2PZ 0.71189 21 3S 0.59795 22 3PX 0.30105 23 3PY 0.25606 24 3PZ 0.33246 25 4XX 0.00163 26 4YY -0.00285 27 4ZZ 0.00724 28 4XY 0.01051 29 4XZ 0.00561 30 4YZ 0.00492 31 3 C 1S 1.99208 32 2S 0.68029 33 2PX 0.70624 34 2PY 0.69363 35 2PZ 0.71189 36 3S 0.59795 37 3PX 0.30105 38 3PY 0.25606 39 3PZ 0.33246 40 4XX 0.00163 41 4YY -0.00285 42 4ZZ 0.00724 43 4XY 0.01051 44 4XZ 0.00561 45 4YZ 0.00492 46 4 C 1S 1.99186 47 2S 0.70786 48 2PX 0.74277 49 2PY 0.73833 50 2PZ 0.56638 51 3S 0.53291 52 3PX 0.18346 53 3PY 0.23508 54 3PZ 0.41582 55 4XX 0.00014 56 4YY 0.01411 57 4ZZ -0.02353 58 4XY 0.00951 59 4XZ 0.00646 60 4YZ 0.00195 61 5 C 1S 1.99184 62 2S 0.70864 63 2PX 0.75978 64 2PY 0.73306 65 2PZ 0.57774 66 3S 0.50231 67 3PX 0.20188 68 3PY 0.20061 69 3PZ 0.43060 70 4XX 0.01005 71 4YY 0.00173 72 4ZZ -0.02346 73 4XY 0.01195 74 4XZ 0.00384 75 4YZ 0.00534 76 6 C 1S 1.99184 77 2S 0.70864 78 2PX 0.75978 79 2PY 0.73306 80 2PZ 0.57774 81 3S 0.50231 82 3PX 0.20188 83 3PY 0.20061 84 3PZ 0.43060 85 4XX 0.01005 86 4YY 0.00173 87 4ZZ -0.02346 88 4XY 0.01195 89 4XZ 0.00384 90 4YZ 0.00534 91 7 H 1S 0.53225 92 2S 0.34174 93 8 H 1S 0.53050 94 2S 0.32998 95 9 H 1S 0.52574 96 2S 0.32476 97 10 H 1S 0.53225 98 2S 0.34174 99 11 H 1S 0.53343 100 2S 0.34384 101 12 H 1S 0.53343 102 2S 0.34384 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934231 0.371965 -0.028050 -0.039849 -0.032211 0.665112 2 C 0.371965 5.031065 0.372943 -0.028050 -0.027372 -0.035436 3 C -0.028050 0.372943 5.031065 0.371965 -0.035436 -0.027372 4 C -0.039849 -0.028050 0.371965 4.934231 0.665112 -0.032211 5 C -0.032211 -0.027372 -0.035436 0.665112 4.826546 0.435981 6 C 0.665112 -0.035436 -0.027372 -0.032211 0.435981 4.826546 7 H 0.361438 -0.051529 0.003777 0.000278 0.005068 -0.035830 8 H -0.029602 0.364904 -0.032908 0.003799 0.000777 0.003142 9 H 0.001472 -0.036899 0.359874 -0.041263 -0.007369 0.003809 10 H 0.000278 0.003777 -0.051529 0.361438 -0.035830 0.005068 11 H 0.005827 -0.000093 0.006482 -0.050021 0.361585 -0.047882 12 H -0.050021 0.006482 -0.000093 0.005827 -0.047882 0.361585 13 H 0.003799 -0.032908 0.364904 -0.029602 0.003142 0.000777 14 H -0.041263 0.359874 -0.036899 0.001472 0.003809 -0.007369 7 8 9 10 11 12 1 C 0.361438 -0.029602 0.001472 0.000278 0.005827 -0.050021 2 C -0.051529 0.364904 -0.036899 0.003777 -0.000093 0.006482 3 C 0.003777 -0.032908 0.359874 -0.051529 0.006482 -0.000093 4 C 0.000278 0.003799 -0.041263 0.361438 -0.050021 0.005827 5 C 0.005068 0.000777 -0.007369 -0.035830 0.361585 -0.047882 6 C -0.035830 0.003142 0.003809 0.005068 -0.047882 0.361585 7 H 0.600692 -0.004162 0.000035 0.000013 -0.000167 -0.008026 8 H -0.004162 0.599606 -0.006978 -0.000140 0.000009 -0.000148 9 H 0.000035 -0.006978 0.606490 0.002543 -0.000178 0.000007 10 H 0.000013 -0.000140 0.002543 0.600692 -0.008026 -0.000167 11 H -0.000167 0.000009 -0.000178 -0.008026 0.614979 -0.005102 12 H -0.008026 -0.000148 0.000007 -0.000167 -0.005102 0.614979 13 H -0.000140 -0.000081 -0.037742 -0.004162 -0.000148 0.000009 14 H 0.002543 -0.037742 0.006698 0.000035 0.000007 -0.000178 13 14 1 C 0.003799 -0.041263 2 C -0.032908 0.359874 3 C 0.364904 -0.036899 4 C -0.029602 0.001472 5 C 0.003142 0.003809 6 C 0.000777 -0.007369 7 H -0.000140 0.002543 8 H -0.000081 -0.037742 9 H -0.037742 0.006698 10 H -0.004162 0.000035 11 H -0.000148 0.000007 12 H 0.000009 -0.000178 13 H 0.599606 -0.006978 14 H -0.006978 0.606490 Mulliken charges: 1 1 C -0.123125 2 C -0.298724 3 C -0.298724 4 C -0.123125 5 C -0.115919 6 C -0.115919 7 H 0.126011 8 H 0.139525 9 H 0.149503 10 H 0.126011 11 H 0.122729 12 H 0.122729 13 H 0.139525 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002886 2 C -0.009697 3 C -0.009697 4 C 0.002886 5 C 0.006810 6 C 0.006810 APT charges: 1 1 C -0.029413 2 C 0.103924 3 C 0.103924 4 C -0.029413 5 C 0.000927 6 C 0.000927 7 H -0.002467 8 H -0.031001 9 H -0.043327 10 H -0.002467 11 H 0.001357 12 H 0.001357 13 H -0.031001 14 H -0.043327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031880 2 C 0.029596 3 C 0.029596 4 C -0.031880 5 C 0.002284 6 C 0.002284 Electronic spatial extent (au): = 508.2422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8889 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609380347D+02 E-N=-9.769113176135D+02 KE= 2.310703016082D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409562 1.201253 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264766 25 V 0.097600 0.948797 26 V 0.139795 0.930360 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208531 31 V 0.194521 1.184217 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269877 1.467273 36 V 0.342131 1.413706 37 V 0.408896 1.816893 38 V 0.482373 1.628605 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225640 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561524 48 V 0.648332 1.998515 49 V 0.661960 2.269029 50 V 0.724546 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671701 55 V 0.851674 2.756099 56 V 0.865269 2.638507 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506158 63 V 1.063317 2.192685 64 V 1.066504 2.232262 65 V 1.086373 2.133935 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345361 2.443749 69 V 1.385947 2.442059 70 V 1.410979 2.481269 71 V 1.508579 2.637382 72 V 1.517438 2.712555 73 V 1.578981 2.734065 74 V 1.598498 2.740595 75 V 1.703700 2.741709 76 V 1.727591 3.076560 77 V 1.852888 3.098458 78 V 1.861001 3.120666 79 V 1.902087 3.181700 80 V 1.933572 3.448197 81 V 1.943595 3.337605 82 V 2.007152 3.402462 83 V 2.036411 3.319204 84 V 2.054975 3.426341 85 V 2.181406 3.483694 86 V 2.187770 3.600059 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383352 3.764997 91 V 2.389471 3.743272 92 V 2.520274 3.898883 93 V 2.530306 4.099591 94 V 2.559967 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902443 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217893 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703016082D+02 Exact polarizability: 69.200 0.000 69.202 0.000 -1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 -2.449 51.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.5878 -7.8223 -4.9410 -0.0002 0.0000 0.0005 Low frequencies --- 189.1880 300.9960 480.9316 Diagonal vibrational polarizability: 0.9949478 1.1421438 3.9889879 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 189.1880 300.9956 480.9316 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.05 0.00 0.00 0.18 0.09 -0.05 -0.05 2 6 -0.04 -0.05 0.14 0.05 0.01 -0.04 0.13 0.13 0.07 3 6 -0.04 0.05 -0.14 -0.05 0.01 -0.04 -0.13 0.13 0.07 4 6 0.02 0.01 0.05 0.00 0.00 0.18 -0.09 -0.05 -0.05 5 6 0.02 0.01 0.09 -0.02 -0.03 -0.13 -0.11 -0.11 0.04 6 6 0.02 -0.01 -0.09 0.02 -0.03 -0.13 0.11 -0.11 0.04 7 1 0.06 -0.03 -0.17 -0.05 0.03 0.45 -0.04 -0.08 -0.34 8 1 0.07 0.00 0.41 -0.07 0.00 -0.29 0.09 0.00 -0.19 9 1 -0.29 0.28 -0.18 -0.34 0.08 -0.09 -0.31 0.33 0.03 10 1 0.06 0.03 0.17 0.05 0.03 0.45 0.04 -0.08 -0.34 11 1 0.04 0.04 0.24 -0.04 0.01 -0.13 -0.17 -0.06 -0.15 12 1 0.04 -0.04 -0.24 0.04 0.01 -0.13 0.17 -0.06 -0.15 13 1 0.07 0.00 -0.41 0.07 0.00 -0.29 -0.09 0.00 -0.19 14 1 -0.29 -0.28 0.18 0.34 0.08 -0.09 0.31 0.33 0.03 4 5 6 A A A Frequencies -- 519.3753 572.5835 674.7483 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8366 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.15 0.00 0.34 0.01 -0.04 0.01 0.06 2 6 -0.01 -0.02 -0.01 -0.19 0.06 -0.03 -0.02 -0.04 0.01 3 6 -0.01 0.02 0.01 -0.19 -0.06 0.03 0.02 -0.04 0.01 4 6 0.03 0.00 0.15 0.00 -0.34 -0.01 0.04 0.01 0.06 5 6 0.00 -0.02 -0.17 0.21 -0.03 0.03 0.05 0.04 0.02 6 6 0.00 0.02 0.17 0.21 0.03 -0.03 -0.05 0.04 0.02 7 1 0.01 0.02 0.02 -0.07 0.36 0.19 0.10 -0.05 -0.45 8 1 0.13 -0.05 0.23 -0.03 -0.19 -0.03 -0.13 -0.01 -0.16 9 1 -0.31 0.07 -0.04 -0.18 -0.07 0.03 -0.19 -0.02 -0.03 10 1 0.01 -0.02 -0.02 -0.07 -0.36 -0.19 -0.10 -0.05 -0.45 11 1 -0.04 -0.08 -0.52 0.06 0.22 -0.05 0.03 -0.07 -0.43 12 1 -0.04 0.08 0.52 0.06 -0.22 0.05 -0.03 -0.07 -0.43 13 1 0.13 0.05 -0.23 -0.03 0.19 0.03 0.13 -0.01 -0.16 14 1 -0.31 -0.07 0.04 -0.18 0.07 -0.03 0.19 -0.02 -0.03 7 8 9 A A A Frequencies -- 765.2534 781.6814 858.7738 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0427 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.08 0.01 -0.05 -0.03 -0.10 0.13 -0.03 2 6 -0.01 -0.03 0.09 0.00 -0.01 -0.03 0.20 0.16 0.06 3 6 0.01 -0.03 0.09 0.00 0.01 0.03 0.20 -0.16 -0.06 4 6 0.02 -0.05 -0.08 0.01 0.05 0.03 -0.10 -0.13 0.03 5 6 0.09 0.06 -0.02 0.01 0.04 0.13 -0.08 -0.02 0.04 6 6 -0.09 0.06 -0.02 0.01 -0.04 -0.13 -0.08 0.02 -0.04 7 1 0.07 -0.02 0.16 -0.07 0.02 0.62 -0.31 0.15 0.06 8 1 -0.13 -0.16 -0.31 0.03 -0.01 0.04 0.25 0.29 0.30 9 1 -0.22 0.42 0.03 -0.10 0.00 0.01 -0.05 -0.04 -0.10 10 1 -0.07 -0.02 0.16 -0.07 -0.02 -0.62 -0.31 -0.15 -0.06 11 1 0.13 0.06 0.23 -0.02 -0.03 -0.26 -0.14 0.04 -0.05 12 1 -0.13 0.06 0.23 -0.02 0.03 0.26 -0.14 -0.04 0.05 13 1 0.13 -0.16 -0.31 0.03 0.01 -0.04 0.25 -0.29 -0.30 14 1 0.22 0.42 0.03 -0.10 0.00 -0.01 -0.05 0.04 0.10 10 11 12 A A A Frequencies -- 938.2283 971.2256 972.5732 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 -0.03 -0.05 -0.09 0.00 0.01 0.03 -0.07 2 6 0.15 -0.05 0.03 -0.03 0.09 0.04 -0.03 -0.02 0.00 3 6 -0.15 -0.05 0.03 -0.03 -0.09 -0.04 0.03 -0.02 0.00 4 6 0.08 0.14 -0.03 -0.05 0.09 0.00 -0.01 0.03 -0.07 5 6 0.05 -0.04 -0.02 0.12 0.20 -0.06 -0.02 -0.01 0.08 6 6 -0.05 -0.04 -0.02 0.12 -0.20 0.06 0.02 -0.01 0.08 7 1 -0.23 0.15 -0.05 -0.42 -0.11 -0.11 -0.06 0.09 0.43 8 1 0.33 -0.34 0.04 -0.11 0.19 0.02 -0.01 -0.08 -0.05 9 1 -0.13 -0.16 0.03 -0.05 -0.12 -0.04 0.02 0.08 -0.01 10 1 0.23 0.15 -0.05 -0.42 0.11 0.11 0.06 0.09 0.43 11 1 0.18 -0.24 0.08 0.04 0.38 -0.05 -0.07 -0.12 -0.51 12 1 -0.18 -0.24 0.08 0.04 -0.38 0.05 0.07 -0.12 -0.51 13 1 -0.33 -0.34 0.04 -0.11 -0.19 -0.02 0.01 -0.08 -0.05 14 1 0.13 -0.16 0.03 -0.05 0.12 0.04 -0.02 0.08 -0.01 13 14 15 A A A Frequencies -- 989.2772 1012.6115 1053.4392 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.05 0.01 -0.17 -0.01 0.01 0.01 -0.10 2 6 0.00 -0.02 0.01 0.17 0.09 -0.03 -0.02 0.01 0.18 3 6 0.00 0.02 -0.01 -0.17 0.09 -0.03 -0.02 -0.01 -0.18 4 6 -0.01 -0.01 -0.05 -0.01 -0.17 -0.01 0.01 -0.01 0.10 5 6 0.01 0.02 0.08 0.17 0.09 0.02 -0.01 -0.02 0.00 6 6 0.01 -0.02 -0.08 -0.17 0.09 0.02 -0.01 0.02 0.00 7 1 0.04 -0.04 -0.39 0.00 -0.14 0.21 0.02 0.04 0.14 8 1 -0.01 -0.03 -0.02 0.26 0.19 0.26 -0.28 0.02 -0.29 9 1 0.06 0.04 0.00 0.09 -0.21 0.02 0.48 -0.12 -0.09 10 1 0.04 0.04 0.39 0.00 -0.14 0.21 0.02 -0.04 -0.14 11 1 -0.07 -0.05 -0.56 0.14 0.04 -0.30 -0.04 -0.01 -0.14 12 1 -0.07 0.05 0.56 -0.14 0.04 -0.30 -0.04 0.01 0.14 13 1 -0.01 0.03 0.02 -0.26 0.19 0.26 -0.28 -0.02 0.29 14 1 0.06 -0.04 0.00 -0.09 -0.21 0.02 0.48 0.12 0.09 16 17 18 A A A Frequencies -- 1078.0504 1182.5799 1201.1934 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.06 2 6 0.06 -0.13 -0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.05 3 6 0.06 0.13 0.01 0.01 0.02 0.02 -0.01 -0.01 -0.05 4 6 -0.05 -0.05 0.03 0.00 -0.01 0.00 0.00 0.00 0.06 5 6 -0.01 0.06 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 6 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 7 1 -0.16 0.05 0.04 0.42 0.02 0.04 0.13 -0.01 -0.07 8 1 0.18 -0.38 -0.09 -0.16 0.30 0.04 0.20 -0.23 0.05 9 1 0.21 0.26 0.04 -0.05 -0.01 0.01 0.37 0.47 0.00 10 1 -0.16 -0.05 -0.04 0.42 -0.02 -0.04 -0.13 -0.01 -0.07 11 1 -0.16 0.34 0.04 -0.22 0.39 -0.03 0.04 -0.07 -0.05 12 1 -0.16 -0.34 -0.04 -0.22 -0.39 0.03 -0.04 -0.07 -0.05 13 1 0.18 0.38 0.09 -0.16 -0.30 -0.04 -0.20 -0.23 0.05 14 1 0.21 -0.26 -0.04 -0.05 0.01 -0.01 -0.37 0.47 0.00 19 20 21 A A A Frequencies -- 1213.4662 1280.9257 1369.8366 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.01 -0.03 0.02 -0.03 -0.05 -0.01 -0.01 2 6 0.00 -0.02 0.00 0.01 -0.06 -0.05 -0.05 0.07 0.00 3 6 0.00 -0.02 0.00 0.01 0.06 0.05 0.05 0.07 0.00 4 6 0.04 -0.03 0.01 -0.03 -0.02 0.03 0.05 -0.01 -0.01 5 6 -0.02 0.03 0.01 0.04 -0.01 0.00 0.02 -0.04 0.01 6 6 0.02 0.03 0.01 0.04 0.01 0.00 -0.02 -0.04 0.01 7 1 -0.53 -0.04 -0.08 -0.20 0.02 0.00 0.33 0.00 0.04 8 1 0.05 -0.12 -0.02 -0.27 0.42 0.00 0.23 -0.39 -0.03 9 1 0.05 0.07 0.00 0.10 0.37 0.06 -0.12 -0.19 -0.02 10 1 0.53 -0.04 -0.08 -0.20 -0.02 0.00 -0.33 0.00 0.04 11 1 -0.21 0.37 -0.05 0.13 -0.19 0.00 -0.16 0.30 -0.03 12 1 0.21 0.37 -0.05 0.13 0.19 0.00 0.16 0.30 -0.03 13 1 -0.05 -0.12 -0.02 -0.27 -0.42 0.00 -0.23 -0.39 -0.03 14 1 -0.05 0.07 0.00 0.10 -0.37 -0.06 0.12 -0.19 -0.02 22 23 24 A A A Frequencies -- 1379.4020 1418.5326 1456.0629 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 0.09 -0.04 0.02 -0.10 0.04 -0.02 2 6 -0.05 0.14 -0.03 -0.10 0.06 0.00 0.01 0.00 0.00 3 6 -0.05 -0.14 0.03 0.10 0.06 0.00 0.01 0.00 0.00 4 6 0.03 0.03 0.01 -0.09 -0.04 0.02 -0.10 -0.04 0.02 5 6 -0.02 0.01 0.00 -0.01 0.06 -0.01 0.01 0.14 -0.02 6 6 -0.02 -0.01 0.00 0.01 0.06 -0.01 0.01 -0.14 0.02 7 1 0.13 -0.02 0.02 -0.30 -0.06 -0.03 0.49 0.05 0.06 8 1 0.12 -0.10 0.00 0.16 -0.36 -0.03 0.08 -0.04 0.06 9 1 0.26 0.59 0.05 -0.12 -0.13 -0.03 0.10 -0.01 0.00 10 1 0.13 0.02 -0.02 0.30 -0.06 -0.03 0.49 -0.05 -0.06 11 1 -0.06 0.08 -0.02 0.22 -0.38 0.03 0.28 -0.35 0.03 12 1 -0.06 -0.08 0.02 -0.22 -0.38 0.03 0.28 0.35 -0.03 13 1 0.12 0.10 0.00 -0.16 -0.36 -0.03 0.08 0.04 -0.06 14 1 0.26 -0.59 -0.05 0.12 -0.13 -0.03 0.10 0.01 0.00 25 26 27 A A A Frequencies -- 1499.0529 1510.5902 1659.4703 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 0.16 0.03 2 6 0.04 0.03 0.03 -0.05 -0.03 -0.03 -0.03 -0.03 -0.02 3 6 -0.04 0.03 0.03 -0.05 0.03 0.03 -0.03 0.03 0.02 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 -0.16 -0.03 5 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 -0.01 6 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 0.01 7 1 0.01 0.00 0.00 -0.06 -0.01 -0.01 -0.24 0.19 -0.07 8 1 -0.16 -0.10 -0.47 0.15 0.10 0.47 -0.21 0.19 -0.08 9 1 0.42 -0.24 0.09 0.43 -0.21 0.09 -0.10 -0.03 -0.01 10 1 -0.01 0.00 0.00 -0.06 0.01 0.01 -0.24 -0.19 0.07 11 1 0.01 -0.03 0.00 -0.02 0.02 -0.01 -0.04 -0.17 0.04 12 1 -0.01 -0.03 0.00 -0.02 -0.02 0.01 -0.04 0.17 -0.04 13 1 0.16 -0.10 -0.47 0.15 -0.10 -0.47 -0.21 -0.19 0.08 14 1 -0.42 -0.24 0.09 0.43 0.21 -0.09 -0.10 0.03 0.01 28 29 30 A A A Frequencies -- 1724.2953 2979.8668 2991.0239 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.01 0.00 0.01 0.00 0.05 0.02 0.01 0.05 3 6 -0.04 0.01 0.00 0.01 0.00 -0.05 -0.02 0.01 0.05 4 6 0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.25 -0.15 0.07 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.12 -0.03 0.11 -0.04 -0.03 0.04 -0.13 -0.08 0.09 9 1 -0.07 0.01 -0.01 -0.10 0.02 0.69 0.09 -0.01 -0.68 10 1 -0.25 -0.15 0.07 0.00 -0.01 0.00 0.00 0.01 0.00 11 1 0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.12 -0.03 0.11 -0.04 0.03 -0.04 0.13 -0.08 0.09 14 1 0.07 0.01 -0.01 -0.10 -0.02 -0.69 -0.09 -0.01 -0.68 31 32 33 A A A Frequencies -- 3075.6359 3075.9602 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3609 41.9964 0.2022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 2 6 -0.04 -0.03 0.04 -0.04 -0.03 0.03 0.00 0.00 0.00 3 6 0.04 -0.03 0.04 -0.04 0.03 -0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.01 7 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 0.05 8 1 0.52 0.33 -0.29 0.54 0.35 -0.29 -0.02 -0.01 0.01 9 1 0.03 -0.01 -0.16 -0.02 0.01 0.05 0.00 0.00 0.00 10 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.42 0.05 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 -0.09 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 -0.09 13 1 -0.52 0.33 -0.29 0.54 -0.35 0.29 0.02 -0.01 0.01 14 1 -0.03 -0.01 -0.16 -0.02 -0.01 -0.05 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.2064 3187.6908 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3288 58.2536 23.5384 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.01 0.00 -0.05 0.01 0.00 0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.05 -0.01 0.00 -0.05 0.01 0.00 -0.04 0.00 5 6 -0.03 -0.02 0.01 -0.04 -0.01 0.01 -0.05 -0.02 0.01 6 6 -0.03 0.02 -0.01 0.04 -0.01 0.01 -0.05 0.02 -0.01 7 1 0.00 0.57 -0.06 0.00 0.56 -0.06 0.00 -0.40 0.05 8 1 0.03 0.02 -0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 -0.57 0.06 0.00 0.56 -0.06 0.00 0.40 -0.05 11 1 0.35 0.19 -0.06 0.38 0.19 -0.07 0.50 0.27 -0.09 12 1 0.35 -0.19 0.06 -0.38 0.19 -0.07 0.50 -0.27 0.09 13 1 0.03 -0.02 0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03716 358.00151 674.92219 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00110 Z 0.00000 0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04116 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.06 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.91 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.15 4425.62 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328044D-43 -43.484068 -100.125767 Total V=0 0.994789D+13 12.997731 29.928382 Vib (Bot) 0.110805D-55 -55.955440 -128.842163 Vib (Bot) 1 0.105820D+01 0.024569 0.056572 Vib (Bot) 2 0.631471D+00 -0.199646 -0.459703 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310963D+00 -0.507292 -1.168082 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336015D+01 0.526359 1.211986 Vib (V=0) 1 0.167038D+01 0.222816 0.513052 Vib (V=0) 2 0.130545D+01 0.115762 0.266551 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016735 -0.000000048 -0.000000826 2 6 0.000018414 0.000010498 -0.000007226 3 6 0.000018415 -0.000010500 0.000007229 4 6 -0.000016735 0.000000045 0.000000822 5 6 0.000007833 0.000016643 -0.000001026 6 6 0.000007835 -0.000016643 0.000001025 7 1 -0.000001313 0.000000252 -0.000003143 8 1 -0.000005560 0.000000650 -0.000001005 9 1 -0.000001355 0.000002020 -0.000004224 10 1 -0.000001313 -0.000000251 0.000003146 11 1 -0.000001284 -0.000001991 0.000001828 12 1 -0.000001285 0.000001992 -0.000001828 13 1 -0.000005561 -0.000000651 0.000001004 14 1 -0.000001357 -0.000002017 0.000004225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018415 RMS 0.000007554 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012440 RMS 0.000003238 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018665 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R2 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R3 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R4 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R5 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R6 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R7 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R8 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R9 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R10 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R11 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R12 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A2 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A3 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A4 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A5 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A6 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A7 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A8 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A9 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A10 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A11 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A12 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A13 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A14 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A15 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A16 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A17 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A18 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A19 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A20 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A21 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A22 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A23 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A24 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 D1 0.52509 0.00000 0.00000 -0.00023 -0.00023 0.52487 D2 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D3 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D4 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D5 -0.53607 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D6 1.48742 0.00000 0.00000 -0.00031 -0.00031 1.48711 D7 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D8 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D9 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D10 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D11 -0.73683 0.00000 0.00000 0.00034 0.00034 -0.73648 D12 1.36247 0.00000 0.00000 0.00037 0.00037 1.36283 D13 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D14 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D15 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D16 1.22977 0.00000 0.00000 0.00042 0.00042 1.23019 D17 1.36247 0.00000 0.00000 0.00037 0.00037 1.36283 D18 -2.82143 0.00000 0.00000 0.00040 0.00040 -2.82103 D19 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D20 0.52509 0.00000 0.00000 -0.00023 -0.00023 0.52487 D21 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D22 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D23 1.48742 0.00000 0.00000 -0.00031 -0.00031 1.48711 D24 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D25 -0.53607 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D26 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D27 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D28 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D29 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D30 -0.24079 0.00000 0.00000 0.00014 0.00014 -0.24065 D31 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D32 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D33 -0.20058 0.00000 0.00000 0.00013 0.00013 -0.20045 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000616 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-4.669212D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5397 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0964 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1036 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1036 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3433 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0879 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4672 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4049 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6676 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.8079 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9048 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.8645 -DE/DX = 0.0 ! ! A6 A(1,2,14) 108.4323 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.9451 -DE/DX = 0.0 ! ! A8 A(3,2,14) 109.5317 -DE/DX = 0.0 ! ! A9 A(8,2,14) 105.9697 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9048 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.5317 -DE/DX = 0.0 ! ! A12 A(2,3,13) 109.9451 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.4323 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.8645 -DE/DX = 0.0 ! ! A15 A(9,3,13) 105.9697 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.4049 -DE/DX = 0.0 ! ! A17 A(3,4,10) 118.6676 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.8079 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7151 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.7261 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.5486 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7151 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.7261 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.5487 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.0857 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 153.2283 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -90.8343 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -153.8573 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -30.7148 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 85.2227 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.9342 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 176.8888 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -177.9059 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.917 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -42.217 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 78.0635 -DE/DX = 0.0 ! ! D13 D(1,2,3,13) -165.8782 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -165.8782 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -45.5977 -DE/DX = 0.0 ! ! D16 D(8,2,3,13) 70.4605 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) 78.0635 -DE/DX = 0.0 ! ! D18 D(14,2,3,9) -161.6559 -DE/DX = 0.0 ! ! D19 D(14,2,3,13) -45.5977 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 30.0857 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -153.8573 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -90.8343 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 85.2227 -DE/DX = 0.0 ! ! D24 D(13,3,4,5) 153.2283 -DE/DX = 0.0 ! ! D25 D(13,3,4,10) -30.7148 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -1.9342 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 176.8888 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -177.9059 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.917 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -13.7962 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 167.3557 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 167.3557 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -11.4925 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RB3LYP|6-31G(d)|C6H8|JHT114|06-Feb -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-2.3994044244,0.6921188916,0.04398 80044|C,-1.0904775038,1.3794650511,-0.2740879268|C,-1.0904806,2.851726 4585,0.1764874222|C,-2.3994116226,3.5390662126,-0.1415854653|C,-3.5459 412478,2.8395273482,-0.167469917|C,-3.5459374154,1.3916521373,0.069875 2129|H,-2.4014359882,-0.3864324811,0.1861903289|H,-0.2486317497,0.8478 625855,0.1849581696|H,-0.9246813827,2.9040542187,1.2663559452|H,-2.401 4487856,4.6176175573,-0.2837879098|H,-4.4966426184,3.3370480511,-0.345 9701001|H,-4.4966359215,0.894126753,0.2483776008|H,-0.2486384893,3.383 3330777,-0.2825605446|H,-0.9246804907,1.3271380183,-1.3639568206||Vers 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FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 1 minutes 52.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 12:09:19 2018.