Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7936. 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=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15cyclohexadiene_dpt2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.27113 0.72807 -0.08043 C 0.12077 1.41902 -0.04882 C -1.20219 0.74769 0.18475 C -1.20201 -0.74796 -0.18475 C 0.1211 -1.41898 0.04882 C 1.27129 -0.72778 0.08042 H 2.23543 1.20847 -0.2264 H 0.08731 2.49971 -0.15955 H -1.46196 0.8657 1.25957 H -2.00143 -1.26653 0.37927 H 0.08789 -2.49968 0.15957 H 2.2357 -1.20797 0.2264 H -1.46174 -0.86602 -1.25957 H -2.00172 1.26607 -0.37929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3423 estimate D2E/DX2 ! ! R2 R(1,6) 1.4647 estimate D2E/DX2 ! ! R3 R(1,7) 1.0872 estimate D2E/DX2 ! ! R4 R(2,3) 1.5018 estimate D2E/DX2 ! ! R5 R(2,8) 1.0869 estimate D2E/DX2 ! ! R6 R(3,4) 1.5406 estimate D2E/DX2 ! ! R7 R(3,9) 1.112 estimate D2E/DX2 ! ! R8 R(3,14) 1.1073 estimate D2E/DX2 ! ! R9 R(4,5) 1.5018 estimate D2E/DX2 ! ! R10 R(4,10) 1.1073 estimate D2E/DX2 ! ! R11 R(4,13) 1.112 estimate D2E/DX2 ! ! R12 R(5,6) 1.3423 estimate D2E/DX2 ! ! R13 R(5,11) 1.0869 estimate D2E/DX2 ! ! R14 R(6,12) 1.0872 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6074 estimate D2E/DX2 ! ! A2 A(2,1,7) 122.4015 estimate D2E/DX2 ! ! A3 A(6,1,7) 116.9909 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.9049 estimate D2E/DX2 ! ! A5 A(1,2,8) 122.3992 estimate D2E/DX2 ! ! A6 A(3,2,8) 115.6707 estimate D2E/DX2 ! ! A7 A(2,3,4) 113.3634 estimate D2E/DX2 ! ! A8 A(2,3,9) 107.9783 estimate D2E/DX2 ! ! A9 A(2,3,14) 110.3396 estimate D2E/DX2 ! ! A10 A(4,3,9) 109.5635 estimate D2E/DX2 ! ! A11 A(4,3,14) 109.4145 estimate D2E/DX2 ! ! A12 A(9,3,14) 105.9013 estimate D2E/DX2 ! ! A13 A(3,4,5) 113.3638 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.4146 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.5631 estimate D2E/DX2 ! ! A16 A(5,4,10) 110.3396 estimate D2E/DX2 ! ! A17 A(5,4,13) 107.978 estimate D2E/DX2 ! ! A18 A(10,4,13) 105.9013 estimate D2E/DX2 ! ! A19 A(4,5,6) 121.905 estimate D2E/DX2 ! ! A20 A(4,5,11) 115.6709 estimate D2E/DX2 ! ! A21 A(6,5,11) 122.3989 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.6074 estimate D2E/DX2 ! ! A23 A(1,6,12) 116.9911 estimate D2E/DX2 ! ! A24 A(5,6,12) 122.4013 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 1.5668 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.6576 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -178.581 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.4902 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 10.6593 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -169.2003 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -169.2007 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 10.9397 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -23.4294 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 98.1486 estimate D2E/DX2 ! ! D11 D(1,2,3,14) -146.543 estimate D2E/DX2 ! ! D12 D(8,2,3,4) 158.3591 estimate D2E/DX2 ! ! D13 D(8,2,3,9) -80.0629 estimate D2E/DX2 ! ! D14 D(8,2,3,14) 35.2455 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 32.6668 estimate D2E/DX2 ! ! D16 D(2,3,4,10) 156.2886 estimate D2E/DX2 ! ! D17 D(2,3,4,13) -88.019 estimate D2E/DX2 ! ! D18 D(9,3,4,5) -88.0193 estimate D2E/DX2 ! ! D19 D(9,3,4,10) 35.6025 estimate D2E/DX2 ! ! D20 D(9,3,4,13) 151.295 estimate D2E/DX2 ! ! D21 D(14,3,4,5) 156.2882 estimate D2E/DX2 ! ! D22 D(14,3,4,10) -80.09 estimate D2E/DX2 ! ! D23 D(14,3,4,13) 35.6024 estimate D2E/DX2 ! ! D24 D(3,4,5,6) -23.4305 estimate D2E/DX2 ! ! D25 D(3,4,5,11) 158.3582 estimate D2E/DX2 ! ! D26 D(10,4,5,6) -146.5445 estimate D2E/DX2 ! ! D27 D(10,4,5,11) 35.2442 estimate D2E/DX2 ! ! D28 D(13,4,5,6) 98.1472 estimate D2E/DX2 ! ! D29 D(13,4,5,11) -80.064 estimate D2E/DX2 ! ! D30 D(4,5,6,1) 1.5677 estimate D2E/DX2 ! ! D31 D(4,5,6,12) -178.5805 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 179.6583 estimate D2E/DX2 ! ! D33 D(11,5,6,12) -0.4899 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271127 0.728065 -0.080427 2 6 0 0.120769 1.419016 -0.048815 3 6 0 -1.202188 0.747692 0.184746 4 6 0 -1.202010 -0.747963 -0.184748 5 6 0 0.121099 -1.418984 0.048822 6 6 0 1.271291 -0.727781 0.080424 7 1 0 2.235427 1.208465 -0.226400 8 1 0 0.087312 2.499707 -0.159546 9 1 0 -1.461958 0.865696 1.259566 10 1 0 -2.001433 -1.266530 0.379272 11 1 0 0.087891 -2.499680 0.159565 12 1 0 2.235696 -1.207967 0.226396 13 1 0 -1.461737 -0.866022 -1.259574 14 1 0 -2.001724 1.266070 -0.379289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342288 0.000000 3 C 2.487567 1.501813 0.000000 4 C 2.882004 2.542444 1.540620 0.000000 5 C 2.439075 2.839679 2.542449 1.501813 0.000000 6 C 1.464705 2.439086 2.882014 2.487557 1.342275 7 H 1.087183 2.132521 3.492642 3.955416 3.383728 8 H 2.132227 1.086864 2.202477 3.494331 3.924372 9 H 3.047011 2.126746 1.112045 2.181172 3.031787 10 H 3.859972 3.449515 2.175712 1.107297 2.153504 11 H 3.446155 3.924370 3.494333 2.202478 1.086863 12 H 2.184663 3.383740 3.955425 3.492630 2.132506 13 H 3.376396 3.031775 2.181169 1.112046 2.126743 14 H 3.330213 2.153505 1.107298 2.175711 3.449518 6 7 8 9 10 6 C 0.000000 7 H 2.184662 0.000000 8 H 3.446168 2.507224 0.000000 9 H 3.376417 3.999530 2.661599 0.000000 10 H 3.330208 4.944029 4.340244 2.369037 0.000000 11 H 2.132211 4.302467 5.009561 3.864944 2.436022 12 H 1.087181 2.458489 4.302482 4.363504 4.240290 13 H 3.046990 4.363481 3.864938 3.056945 1.771297 14 H 3.859975 4.240300 2.436025 1.771297 2.643762 11 12 13 14 11 H 0.000000 12 H 2.507201 0.000000 13 H 2.661605 3.999505 0.000000 14 H 4.340245 4.944031 2.369030 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271127 0.728065 0.080427 2 6 0 -0.120769 1.419016 0.048815 3 6 0 1.202188 0.747692 -0.184746 4 6 0 1.202010 -0.747963 0.184748 5 6 0 -0.121099 -1.418984 -0.048822 6 6 0 -1.271291 -0.727781 -0.080424 7 1 0 -2.235427 1.208465 0.226400 8 1 0 -0.087312 2.499707 0.159546 9 1 0 1.461958 0.865696 -1.259566 10 1 0 2.001433 -1.266530 -0.379272 11 1 0 -0.087891 -2.499680 -0.159565 12 1 0 -2.235696 -1.207967 -0.226396 13 1 0 1.461737 -0.866022 1.259574 14 1 0 2.001724 1.266070 0.379289 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833365 5.0088508 2.6464038 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.402081957281 1.375842838094 0.151985089586 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.402081957281 1.375842838094 0.151985089586 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.402081957281 1.375842838094 0.151985089586 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.402081957281 1.375842838094 0.151985089586 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.228220508784 2.681551209576 0.092247067073 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.228220508784 2.681551209576 0.092247067073 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.228220508784 2.681551209576 0.092247067073 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.228220508784 2.681551209576 0.092247067073 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.271806029490 1.412932944926 -0.349119258249 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 2.271806029490 1.412932944926 -0.349119258249 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 2.271806029490 1.412932944926 -0.349119258249 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.271806029490 1.412932944926 -0.349119258249 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.271469931584 -1.413445394388 0.349123209495 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.271469931584 -1.413445394388 0.349123209495 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.271469931584 -1.413445394388 0.349123209495 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.271469931584 -1.413445394388 0.349123209495 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -0.228843599737 -2.681491555613 -0.092260123363 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -0.228843599737 -2.681491555613 -0.092260123363 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -0.228843599737 -2.681491555613 -0.092260123363 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -0.228843599737 -2.681491555613 -0.092260123363 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.402391606297 -1.375307393593 -0.151979248615 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 -2.402391606297 -1.375307393593 -0.151979248615 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 -2.402391606297 -1.375307393593 -0.151979248615 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.402391606297 -1.375307393593 -0.151979248615 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.224344955020 2.283667096097 0.427834082382 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.224344955020 2.283667096097 0.427834082382 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.164996139063 4.723761239965 0.301498331494 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.164996139063 4.723761239965 0.301498331494 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.762700165464 1.635928234986 -2.380234700398 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 2.762700165464 1.635928234986 -2.380234700398 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 3.782160560687 -2.393394859838 -0.716720123975 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 3.782160560687 -2.393394859838 -0.716720123975 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.166089376809 -4.723711022449 -0.301534064497 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.166089376809 -4.723711022449 -0.301534064497 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -4.224852849724 -2.282727602693 -0.427826351684 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 -4.224852849724 -2.282727602693 -0.427826351684 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.762282852476 -1.636544524443 2.380249990000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.762282852476 -1.636544524443 2.380249990000 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.782710008135 2.392525544362 0.716752421113 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.782710008135 2.392525544362 0.716752421113 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 218.3753171320 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) = -233.417422557 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 -10.18611 -10.18067 -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 -0.44084 -0.41872 Alpha occ. eigenvalues -- -0.40870 -0.38387 -0.36358 -0.32908 -0.31184 Alpha occ. eigenvalues -- -0.30070 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08837 0.09756 0.13412 0.13701 Alpha virt. eigenvalues -- 0.14997 0.16856 0.17485 0.19443 0.21601 Alpha virt. eigenvalues -- 0.23695 0.26268 0.26644 0.34702 0.42522 Alpha virt. eigenvalues -- 0.48709 0.50161 0.52890 0.54722 0.58424 Alpha virt. eigenvalues -- 0.58820 0.60853 0.61081 0.63701 0.64829 Alpha virt. eigenvalues -- 0.65611 0.66084 0.71691 0.73290 0.76723 Alpha virt. eigenvalues -- 0.83293 0.85245 0.85691 0.86746 0.87675 Alpha virt. eigenvalues -- 0.90708 0.91016 0.93846 0.94478 0.96801 Alpha virt. eigenvalues -- 1.04694 1.06101 1.07632 1.16827 1.23551 Alpha virt. eigenvalues -- 1.34782 1.36553 1.41145 1.49504 1.51541 Alpha virt. eigenvalues -- 1.58327 1.62069 1.72416 1.75264 1.85144 Alpha virt. eigenvalues -- 1.87238 1.87535 1.93261 1.96220 2.00911 Alpha virt. eigenvalues -- 2.04285 2.06396 2.16611 2.19666 2.21812 Alpha virt. eigenvalues -- 2.23964 2.33842 2.36177 2.39485 2.51284 Alpha virt. eigenvalues -- 2.54001 2.56760 2.61864 2.67866 2.69151 Alpha virt. eigenvalues -- 2.74929 2.96031 3.20045 4.09493 4.16570 Alpha virt. eigenvalues -- 4.17130 4.36371 4.39080 4.62030 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18632 -10.18611 -10.18067 -10.18066 -10.17819 1 1 C 1S 0.00049 -0.00100 0.13963 -0.07215 0.69395 2 2S -0.00012 -0.00018 0.00637 -0.00334 0.03449 3 2PX -0.00011 0.00000 -0.00029 0.00017 0.00010 4 2PY 0.00001 0.00004 -0.00009 0.00018 0.00007 5 2PZ 0.00000 -0.00005 0.00002 0.00001 0.00000 6 3S 0.00038 0.00280 0.00307 -0.00283 -0.00825 7 3PX 0.00013 0.00131 0.00212 -0.00191 -0.00131 8 3PY 0.00035 -0.00147 0.00028 -0.00012 -0.00069 9 3PZ 0.00001 -0.00014 -0.00022 0.00012 0.00010 10 4XX 0.00000 -0.00005 -0.00152 0.00081 -0.00652 11 4YY 0.00002 -0.00002 -0.00157 0.00081 -0.00682 12 4ZZ -0.00010 -0.00005 -0.00151 0.00076 -0.00678 13 4XY 0.00004 -0.00001 -0.00007 -0.00001 0.00007 14 4XZ -0.00001 0.00002 0.00000 0.00001 -0.00004 15 4YZ 0.00001 -0.00001 -0.00001 0.00001 -0.00002 16 2 C 1S 0.01568 -0.01660 0.84151 -0.50213 -0.11820 17 2S 0.00050 -0.00063 0.04186 -0.02507 -0.00636 18 2PX -0.00015 0.00007 0.00013 -0.00010 0.00021 19 2PY 0.00014 -0.00001 -0.00012 0.00009 0.00021 20 2PZ 0.00000 -0.00003 -0.00003 0.00004 0.00002 21 3S 0.00313 -0.00515 -0.01270 0.00850 0.00527 22 3PX 0.00192 -0.00167 -0.00011 0.00004 -0.00118 23 3PY -0.00124 0.00216 0.00204 -0.00159 -0.00156 24 3PZ -0.00025 0.00037 0.00033 -0.00013 -0.00010 25 4XX -0.00044 0.00041 -0.00777 0.00468 0.00090 26 4YY -0.00023 0.00027 -0.00788 0.00469 0.00098 27 4ZZ -0.00033 0.00025 -0.00811 0.00479 0.00101 28 4XY 0.00008 -0.00011 0.00014 -0.00007 -0.00002 29 4XZ 0.00002 -0.00005 -0.00002 0.00003 0.00001 30 4YZ -0.00004 -0.00004 0.00001 -0.00001 0.00000 31 3 C 1S 0.70232 -0.70171 -0.01937 0.01234 0.00214 32 2S 0.03527 -0.03577 -0.00120 0.00066 0.00006 33 2PX -0.00006 0.00004 0.00022 -0.00006 0.00004 34 2PY 0.00004 0.00005 0.00000 0.00012 -0.00001 35 2PZ -0.00003 -0.00003 -0.00002 0.00012 0.00002 36 3S -0.01080 0.01910 0.00346 -0.00289 -0.00063 37 3PX 0.00093 -0.00150 -0.00186 0.00114 0.00027 38 3PY -0.00118 -0.00224 0.00013 -0.00013 0.00001 39 3PZ 0.00016 0.00088 0.00003 -0.00074 -0.00013 40 4XX -0.00643 0.00621 -0.00010 0.00005 0.00004 41 4YY -0.00663 0.00603 -0.00003 0.00002 0.00002 42 4ZZ -0.00635 0.00613 0.00009 -0.00010 -0.00004 43 4XY 0.00003 0.00001 0.00017 -0.00008 -0.00004 44 4XZ 0.00002 -0.00006 0.00005 -0.00001 -0.00002 45 4YZ 0.00009 0.00002 -0.00005 0.00001 0.00002 46 4 C 1S 0.70153 0.70250 -0.01112 -0.02008 0.00214 47 2S 0.03523 0.03581 -0.00074 -0.00115 0.00006 48 2PX -0.00006 -0.00004 0.00016 0.00016 0.00004 49 2PY -0.00004 0.00005 -0.00006 0.00010 0.00001 50 2PZ 0.00003 -0.00003 -0.00003 0.00011 -0.00002 51 3S -0.01078 -0.01911 0.00166 0.00419 -0.00061 52 3PX 0.00093 0.00150 -0.00109 -0.00189 0.00026 53 3PY 0.00118 -0.00224 -0.00005 -0.00018 0.00000 54 3PZ -0.00016 0.00088 0.00032 -0.00066 0.00013 55 4XX -0.00642 -0.00621 -0.00007 -0.00010 0.00004 56 4YY -0.00663 -0.00604 -0.00002 -0.00003 0.00002 57 4ZZ -0.00634 -0.00614 0.00003 0.00013 -0.00004 58 4XY -0.00003 0.00001 -0.00011 -0.00015 0.00004 59 4XZ -0.00002 -0.00006 -0.00004 -0.00003 0.00002 60 4YZ 0.00009 -0.00002 -0.00004 -0.00003 0.00002 61 5 C 1S 0.01565 0.01661 0.49955 0.84304 -0.11763 62 2S 0.00050 0.00063 0.02481 0.04202 -0.00633 63 2PX -0.00015 -0.00007 0.00006 0.00015 0.00021 64 2PY -0.00014 -0.00001 0.00006 0.00014 -0.00021 65 2PZ 0.00000 -0.00003 0.00001 0.00004 -0.00002 66 3S 0.00313 0.00515 -0.00709 -0.01353 0.00523 67 3PX 0.00192 0.00167 -0.00008 -0.00009 -0.00117 68 3PY 0.00123 0.00216 -0.00103 -0.00238 0.00154 69 3PZ 0.00025 0.00037 -0.00023 -0.00027 0.00010 70 4XX -0.00044 -0.00041 -0.00459 -0.00782 0.00090 71 4YY -0.00023 -0.00027 -0.00468 -0.00789 0.00098 72 4ZZ -0.00033 -0.00025 -0.00484 -0.00808 0.00100 73 4XY -0.00008 -0.00011 -0.00009 -0.00012 0.00002 74 4XZ -0.00002 -0.00005 0.00000 0.00003 -0.00001 75 4YZ -0.00004 0.00004 0.00000 0.00002 0.00000 76 6 C 1S 0.00049 0.00100 0.08823 0.13010 0.69000 77 2S -0.00012 0.00018 0.00400 0.00598 0.03429 78 2PX -0.00011 0.00000 -0.00018 -0.00029 0.00010 79 2PY -0.00001 0.00004 -0.00001 0.00020 -0.00007 80 2PZ 0.00000 -0.00005 -0.00002 -0.00001 0.00000 81 3S 0.00038 -0.00280 0.00135 0.00395 -0.00815 82 3PX 0.00013 -0.00131 0.00095 0.00269 -0.00129 83 3PY -0.00034 -0.00147 -0.00019 -0.00024 0.00070 84 3PZ -0.00001 -0.00014 0.00014 0.00021 -0.00010 85 4XX 0.00000 0.00005 -0.00095 -0.00144 -0.00648 86 4YY 0.00002 0.00002 -0.00100 -0.00146 -0.00678 87 4ZZ -0.00010 0.00005 -0.00097 -0.00139 -0.00675 88 4XY -0.00004 -0.00001 0.00006 0.00002 -0.00006 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 -0.00003 0.00007 -0.00006 0.00000 -0.00032 92 2S 0.00011 0.00040 0.00064 -0.00037 0.00115 93 8 H 1S -0.00008 0.00004 -0.00035 0.00021 0.00004 94 2S 0.00035 -0.00029 0.00127 -0.00068 0.00009 95 9 H 1S -0.00007 -0.00025 -0.00022 0.00006 0.00001 96 2S 0.00205 -0.00191 0.00028 -0.00046 -0.00008 97 10 H 1S -0.00006 0.00018 0.00001 -0.00010 0.00002 98 2S 0.00177 0.00206 0.00041 -0.00001 0.00007 99 11 H 1S -0.00008 -0.00004 -0.00021 -0.00035 0.00003 100 2S 0.00035 0.00029 0.00079 0.00121 0.00009 101 12 H 1S -0.00003 -0.00007 -0.00006 -0.00003 -0.00031 102 2S 0.00011 -0.00040 0.00038 0.00063 0.00115 103 13 H 1S -0.00007 0.00025 -0.00017 -0.00016 0.00001 104 2S 0.00205 0.00191 0.00003 0.00054 -0.00008 105 14 H 1S -0.00006 -0.00018 -0.00004 0.00010 0.00002 106 2S 0.00177 -0.00206 0.00036 0.00020 0.00007 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 -0.69238 -0.09459 0.10645 -0.07142 -0.08167 2 2S -0.03498 0.18048 -0.20798 0.14184 0.16626 3 2PX -0.00019 0.05320 0.00166 0.06320 0.01277 4 2PY 0.00030 -0.02130 0.04071 0.08241 0.10010 5 2PZ 0.00003 -0.00607 0.00474 0.00071 0.01325 6 3S 0.01774 0.11777 -0.15076 0.09301 0.12215 7 3PX 0.00407 0.00427 0.01014 -0.01020 -0.02883 8 3PY -0.00310 -0.00420 0.00776 0.01911 0.02990 9 3PZ -0.00057 -0.00032 0.00007 0.00161 0.00663 10 4XX 0.00620 0.00286 0.00109 0.00650 0.00382 11 4YY 0.00605 0.00287 -0.00519 -0.00714 -0.00766 12 4ZZ 0.00648 -0.01027 0.01053 -0.00642 -0.00662 13 4XY -0.00016 0.00053 0.00091 0.00511 -0.00013 14 4XZ 0.00000 -0.00116 0.00116 -0.00108 -0.00079 15 4YZ -0.00006 0.00143 -0.00213 -0.00023 -0.00007 16 2 C 1S 0.10436 -0.09345 0.01336 -0.12707 -0.01629 17 2S 0.00567 0.17796 -0.02597 0.24760 0.03183 18 2PX -0.00014 -0.00902 0.11125 -0.01581 -0.17694 19 2PY -0.00015 -0.05393 0.01220 -0.01932 -0.00990 20 2PZ 0.00001 -0.00480 -0.00839 -0.00444 0.02484 21 3S -0.00855 0.11452 -0.02333 0.19638 0.04512 22 3PX 0.00106 0.00190 0.01988 0.00154 -0.04358 23 3PY 0.00327 -0.00372 0.00462 0.00222 -0.00772 24 3PZ 0.00016 -0.00039 -0.00141 -0.00039 0.00630 25 4XX -0.00067 0.00322 0.00219 0.00280 -0.00229 26 4YY -0.00077 0.00207 -0.00011 0.00072 0.00003 27 4ZZ -0.00088 -0.00995 0.00163 -0.01210 -0.00186 28 4XY 0.00005 0.00092 -0.00963 0.00156 0.00825 29 4XZ -0.00003 -0.00143 -0.00123 -0.00183 0.00178 30 4YZ 0.00001 0.00130 0.00062 0.00177 -0.00138 31 3 C 1S -0.00158 -0.08891 -0.11055 -0.06463 0.09969 32 2S -0.00028 0.16584 0.21403 0.12460 -0.20104 33 2PX -0.00004 -0.03812 0.02292 -0.04496 -0.01754 34 2PY 0.00000 -0.01952 -0.03958 0.06601 -0.09942 35 2PZ -0.00002 0.01078 0.00825 0.00040 0.02962 36 3S 0.00343 0.13042 0.18421 0.10882 -0.19907 37 3PX -0.00111 -0.00741 0.01051 -0.00693 -0.01097 38 3PY -0.00058 -0.00398 -0.00525 0.01487 -0.03773 39 3PZ 0.00049 -0.00117 0.00155 -0.00203 0.01321 40 4XX -0.00009 0.00180 -0.00531 0.00611 0.00042 41 4YY -0.00005 0.00131 0.00350 -0.00676 0.01030 42 4ZZ -0.00004 -0.00319 0.00002 -0.00075 -0.00399 43 4XY 0.00001 -0.00046 0.00174 -0.00409 -0.00252 44 4XZ -0.00002 -0.00095 0.00126 -0.00100 -0.00146 45 4YZ -0.00004 -0.00087 -0.00149 0.00243 -0.00407 46 4 C 1S 0.00159 -0.08891 -0.11018 0.06525 -0.09969 47 2S 0.00028 0.16584 0.21332 -0.12581 0.20104 48 2PX 0.00004 -0.03812 0.02318 0.04485 0.01752 49 2PY 0.00000 0.01953 0.03995 0.06577 -0.09942 50 2PZ -0.00002 -0.01078 -0.00825 0.00045 0.02962 51 3S -0.00343 0.13042 0.18359 -0.10987 0.19907 52 3PX 0.00111 -0.00740 0.01055 0.00688 0.01096 53 3PY -0.00059 0.00399 0.00533 0.01484 -0.03773 54 3PZ 0.00049 0.00117 -0.00156 -0.00203 0.01321 55 4XX 0.00009 0.00180 -0.00535 -0.00608 -0.00042 56 4YY 0.00005 0.00131 0.00354 0.00674 -0.01030 57 4ZZ 0.00004 -0.00319 0.00003 0.00075 0.00399 58 4XY 0.00001 0.00046 -0.00176 -0.00408 -0.00252 59 4XZ -0.00002 0.00095 -0.00127 -0.00099 -0.00146 60 4YZ 0.00004 -0.00087 -0.00150 -0.00242 0.00407 61 5 C 1S -0.10504 -0.09345 0.01408 0.12699 0.01629 62 2S -0.00571 0.17797 -0.02738 -0.24744 -0.03184 63 2PX 0.00014 -0.00901 0.11134 0.01518 0.17694 64 2PY -0.00015 0.05393 -0.01234 -0.01926 -0.00993 65 2PZ 0.00001 0.00480 0.00836 -0.00449 0.02484 66 3S 0.00858 0.11453 -0.02444 -0.19625 -0.04512 67 3PX -0.00107 0.00190 0.01987 -0.00165 0.04358 68 3PY 0.00328 0.00372 -0.00461 0.00225 -0.00773 69 3PZ 0.00016 0.00039 0.00141 -0.00040 0.00630 70 4XX 0.00068 0.00322 0.00218 -0.00281 0.00229 71 4YY 0.00078 0.00207 -0.00012 -0.00072 -0.00003 72 4ZZ 0.00089 -0.00996 0.00170 0.01209 0.00186 73 4XY 0.00005 -0.00092 0.00964 0.00150 0.00825 74 4XZ -0.00003 0.00143 0.00122 -0.00184 0.00178 75 4YZ -0.00001 0.00130 0.00061 -0.00177 0.00138 76 6 C 1S 0.69631 -0.09459 0.10686 0.07082 0.08167 77 2S 0.03518 0.18049 -0.20879 -0.14065 -0.16626 78 2PX 0.00019 0.05321 0.00129 -0.06320 -0.01275 79 2PY 0.00030 0.02129 -0.04024 0.08266 0.10011 80 2PZ 0.00003 0.00607 -0.00473 0.00074 0.01325 81 3S -0.01778 0.11777 -0.15129 -0.09215 -0.12214 82 3PX -0.00408 0.00427 0.01020 0.01015 0.02883 83 3PY -0.00310 0.00420 -0.00765 0.01915 0.02989 84 3PZ -0.00057 0.00032 -0.00006 0.00161 0.00663 85 4XX -0.00624 0.00286 0.00106 -0.00650 -0.00382 86 4YY -0.00609 0.00287 -0.00515 0.00717 0.00766 87 4ZZ -0.00652 -0.01027 0.01056 0.00636 0.00662 88 4XY -0.00016 -0.00053 -0.00089 0.00512 -0.00013 89 4XZ 0.00000 0.00116 -0.00116 -0.00107 -0.00079 90 4YZ 0.00006 0.00143 -0.00213 0.00024 0.00007 91 7 H 1S 0.00031 0.03718 -0.06367 0.03953 0.07810 92 2S -0.00037 0.00395 -0.01383 0.00182 0.02240 93 8 H 1S -0.00007 0.03729 -0.00360 0.07615 0.00676 94 2S -0.00029 0.00380 -0.00137 0.01651 0.00274 95 9 H 1S -0.00010 0.04226 0.06664 0.03870 -0.09245 96 2S 0.00014 0.00201 0.01523 0.00587 -0.03349 97 10 H 1S 0.00008 0.03979 0.07043 -0.04075 0.09370 98 2S 0.00012 0.00520 0.01516 -0.00878 0.03607 99 11 H 1S 0.00007 0.03730 -0.00403 -0.07612 -0.00677 100 2S 0.00029 0.00380 -0.00146 -0.01650 -0.00274 101 12 H 1S -0.00031 0.03719 -0.06389 -0.03917 -0.07809 102 2S 0.00038 0.00395 -0.01384 -0.00174 -0.02240 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12 4ZZ 0.39237 0.27612 -0.15104 -0.06868 -0.33068 13 4XY -0.16974 -0.45924 0.09794 0.50813 0.63127 14 4XZ 0.11264 0.08317 -0.08960 0.01948 0.07731 15 4YZ 0.01787 0.14811 0.00398 -0.07895 0.07708 16 2 C 1S -0.05984 -0.05418 -0.01269 0.00389 0.04817 17 2S -0.07969 0.15244 -0.01964 -0.19184 -0.07413 18 2PX -0.15940 -0.29345 0.30357 0.41230 0.17713 19 2PY -0.20626 -0.20713 0.06046 0.18926 0.08328 20 2PZ -0.00646 -0.00995 -0.01991 -0.01453 -0.00176 21 3S 3.00332 1.35302 -0.15991 -0.73260 -1.78490 22 3PX -0.05499 -0.58151 1.00608 1.43733 -0.16977 23 3PY -1.22201 -0.56775 0.00240 0.05632 0.85176 24 3PZ -0.16897 -0.05269 -0.07943 -0.22488 0.09923 25 4XX 0.21567 0.68309 0.29610 -0.13872 -0.62306 26 4YY 0.23364 -0.34937 -0.40753 -0.04547 0.50560 27 4ZZ -0.39466 -0.41664 -0.00540 0.09941 0.22901 28 4XY 0.03762 0.42086 -0.68204 -0.68650 0.05455 29 4XZ 0.00403 0.05517 -0.10105 -0.02796 0.13910 30 4YZ 0.10764 -0.00884 -0.01541 0.08050 0.01790 31 3 C 1S -0.01123 0.01257 0.04064 -0.00200 -0.04644 32 2S 0.19408 -0.01802 -0.10952 -0.00237 -0.02302 33 2PX 0.11360 0.07551 0.20458 0.12035 -0.13438 34 2PY -0.23120 -0.09806 -0.09658 -0.14955 0.06515 35 2PZ 0.03780 -0.01891 -0.03742 0.00372 0.02637 36 3S -0.75300 -0.15739 -0.76867 -0.22406 1.45186 37 3PX 0.72036 0.11434 0.38349 0.52917 -0.40317 38 3PY -0.60632 0.11558 -0.26353 -0.77411 -0.05113 39 3PZ -0.04537 0.12849 -0.08954 0.06971 0.15598 40 4XX -0.55993 0.09459 -0.19134 -0.36839 -0.01796 41 4YY 0.60190 -0.16004 0.08221 0.36393 0.06019 42 4ZZ -0.13247 0.12335 0.19628 -0.02657 -0.16524 43 4XY 0.09360 0.16163 0.33482 0.12397 -0.36787 44 4XZ 0.09054 0.11268 0.17923 0.07471 -0.03774 45 4YZ -0.25733 -0.15987 -0.04726 -0.14813 -0.00304 46 4 C 1S 0.01123 0.01256 0.04064 0.00200 0.04644 47 2S -0.19407 -0.01801 -0.10953 0.00237 0.02302 48 2PX -0.11367 0.07554 0.20459 -0.12039 0.13440 49 2PY -0.23117 0.09806 0.09651 -0.14953 0.06512 50 2PZ 0.03779 0.01891 0.03742 0.00372 0.02637 51 3S 0.75306 -0.15733 -0.76862 0.22409 -1.45188 52 3PX -0.72053 0.11435 0.38349 -0.52937 0.40316 53 3PY -0.60619 -0.11553 0.26338 -0.77400 -0.05121 54 3PZ -0.04539 -0.12849 0.08954 0.06969 0.15598 55 4XX 0.55999 0.09449 -0.19142 0.36844 0.01782 56 4YY -0.60195 -0.15993 0.08229 -0.36398 -0.06005 57 4ZZ 0.13246 0.12333 0.19629 0.02657 0.16524 58 4XY 0.09331 -0.16169 -0.33473 0.12377 -0.36790 59 4XZ 0.09062 -0.11273 -0.17924 0.07475 -0.03774 60 4YZ 0.25731 -0.15987 -0.04720 0.14811 0.00304 61 5 C 1S 0.05984 -0.05418 -0.01269 -0.00389 -0.04817 62 2S 0.07969 0.15246 -0.01964 0.19187 0.07415 63 2PX 0.15933 -0.29341 0.30357 -0.41229 -0.17712 64 2PY -0.20629 0.20721 -0.06055 0.18938 0.08332 65 2PZ -0.00647 0.00996 0.01991 -0.01453 -0.00176 66 3S -3.00329 1.35304 -0.16015 0.73264 1.78491 67 3PX 0.05460 -0.58135 1.00608 -1.43736 0.16998 68 3PY -1.22199 0.56788 -0.00273 0.05665 0.85172 69 3PZ -0.16899 0.05271 0.07941 -0.22488 0.09925 70 4XX -0.21564 0.68294 0.29635 0.13847 0.62311 71 4YY -0.23366 -0.34919 -0.40781 0.04574 -0.50564 72 4ZZ 0.39464 -0.41665 -0.00537 -0.09941 -0.22901 73 4XY 0.03754 -0.42111 0.68185 -0.68655 0.05426 74 4XZ 0.00401 -0.05518 0.10106 -0.02798 0.13910 75 4YZ -0.10766 -0.00881 -0.01545 -0.08049 -0.01793 76 6 C 1S -0.05506 0.02915 -0.02168 -0.00170 0.06892 77 2S -0.25897 -0.14800 0.12176 -0.12393 -0.12090 78 2PX 0.12379 -0.40752 0.20009 -0.30917 -0.09488 79 2PY -0.12471 0.32707 0.02921 0.35806 -0.04428 80 2PZ 0.01396 -0.00150 0.02691 0.01022 -0.01966 81 3S 2.80570 -1.17319 0.94716 -0.19935 -2.16158 82 3PX 1.68088 -0.58112 0.38104 -0.92214 -0.91648 83 3PY 0.31007 0.23183 -0.46188 1.51649 -0.72014 84 3PZ 0.16340 -0.06146 0.01668 0.13958 -0.13613 85 4XX 0.48037 -0.20575 0.52545 -0.62869 0.36390 86 4YY -0.13553 -0.13672 -0.29271 0.50934 -0.49426 87 4ZZ -0.39235 0.27612 -0.15107 0.06869 0.33068 88 4XY -0.16987 0.45926 -0.09816 0.50844 0.63106 89 4XZ 0.11263 -0.08314 0.08961 0.01950 0.07730 90 4YZ -0.01790 0.14813 0.00396 0.07894 -0.07711 91 7 H 1S 0.09958 -0.06200 -0.18077 0.00716 0.29051 92 2S -0.38769 -0.07422 0.10630 0.01241 0.09938 93 8 H 1S -0.15188 0.16005 0.21715 0.04081 -0.22390 94 2S 0.31247 0.03311 -0.09606 0.00754 -0.03996 95 9 H 1S 0.07826 -0.01100 -0.00520 0.03291 -0.01152 96 2S -0.03988 0.05794 -0.00895 -0.00768 -0.02599 97 10 H 1S -0.10642 -0.08066 -0.07924 -0.01899 -0.03157 98 2S -0.03535 0.00369 -0.01538 0.02216 0.12841 99 11 H 1S 0.15188 0.16005 0.21716 -0.04080 0.22391 100 2S -0.31246 0.03312 -0.09608 -0.00754 0.03996 101 12 H 1S -0.09958 -0.06199 -0.18077 -0.00716 -0.29052 102 2S 0.38768 -0.07421 0.10633 -0.01241 -0.09938 103 13 H 1S -0.07825 -0.01099 -0.00521 -0.03291 0.01152 104 2S 0.03989 0.05794 -0.00895 0.00769 0.02599 105 14 H 1S 0.10642 -0.08067 -0.07924 0.01899 0.03157 106 2S 0.03535 0.00370 -0.01537 -0.02216 -0.12840 101 102 103 104 105 V V V V V Eigenvalues -- 4.09493 4.16570 4.17130 4.36371 4.39080 1 1 C 1S -0.26887 0.14338 0.19141 0.08647 0.24382 2 2S 1.78600 -0.95060 -1.03594 -0.44283 -1.42759 3 2PX 0.01784 -0.10158 0.15716 0.15348 0.11873 4 2PY -0.03941 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-0.05661 0.02449 25 4XX -0.56048 1.14342 -0.54866 -1.27938 -0.26082 26 4YY -0.63421 1.14066 -0.56496 -1.03618 -0.20620 27 4ZZ -0.62113 1.14571 -0.50525 -1.00088 -0.17267 28 4XY 0.02982 0.02960 -0.16089 -0.00756 -0.14298 29 4XZ -0.00874 -0.00426 -0.01757 0.02203 -0.01272 30 4YZ 0.00425 0.00612 0.02704 -0.01575 -0.00510 31 3 C 1S -0.10921 0.10170 -0.26802 0.21111 -0.25158 32 2S 0.65510 -0.47924 1.46601 -1.14482 1.35280 33 2PX -0.04870 0.05335 0.01453 -0.09646 0.02202 34 2PY -0.00695 -0.06341 -0.02083 0.03427 0.06110 35 2PZ 0.00102 -0.02264 0.00843 0.00719 -0.01442 36 3S 0.37521 -0.49117 1.04336 -1.31501 1.70463 37 3PX 0.07371 -0.07363 0.01545 0.23966 -0.01035 38 3PY 0.07787 0.08861 0.09999 -0.06731 -0.11132 39 3PZ 0.06357 0.06806 -0.02997 0.05084 0.00411 40 4XX -0.37987 0.24180 -0.99025 0.92791 -0.91071 41 4YY -0.36671 0.38535 -0.88888 0.76204 -1.08009 42 4ZZ -0.42394 0.39034 -1.04286 0.77951 -0.93639 43 4XY -0.04470 0.08147 -0.02232 -0.11041 0.00120 44 4XZ -0.01354 0.02400 -0.01691 -0.03963 -0.00469 45 4YZ -0.00638 -0.02840 -0.02392 0.06215 0.05245 46 4 C 1S -0.10921 -0.10174 -0.26801 0.21112 0.25157 47 2S 0.65507 0.47948 1.46594 -1.14485 -1.35275 48 2PX -0.04870 -0.05337 0.01454 -0.09647 -0.02201 49 2PY 0.00696 -0.06340 0.02083 -0.03425 0.06111 50 2PZ -0.00102 -0.02264 -0.00842 -0.00719 -0.01441 51 3S 0.37518 0.49133 1.04331 -1.31504 -1.70458 52 3PX 0.07369 0.07365 0.01541 0.23968 0.01031 53 3PY -0.07789 0.08857 -0.10000 0.06725 -0.11133 54 3PZ -0.06357 0.06806 0.02996 -0.05084 0.00411 55 4XX -0.37984 -0.24193 -0.99021 0.92797 0.91068 56 4YY -0.36669 -0.38553 -0.88884 0.76202 1.08007 57 4ZZ -0.42391 -0.39050 -1.04281 0.77954 0.93636 58 4XY 0.04470 0.08144 0.02234 0.11037 0.00124 59 4XZ 0.01353 0.02401 0.01690 0.03964 -0.00471 60 4YZ -0.00638 0.02840 -0.02393 0.06215 -0.05245 61 5 C 1S -0.16087 -0.29556 -0.13843 -0.26721 0.05309 62 2S 1.13899 1.82645 0.78100 1.55317 -0.20456 63 2PX -0.08436 -0.01638 0.17215 0.03283 -0.17191 64 2PY 0.06926 -0.04816 -0.06425 -0.14179 0.07195 65 2PZ 0.00122 -0.00952 0.00281 -0.01214 -0.01318 66 3S 0.21847 0.92593 0.64618 1.75738 -0.49681 67 3PX -0.00100 -0.00706 -0.23904 0.07673 0.29168 68 3PY -0.06470 0.08797 0.13451 0.38676 -0.17304 69 3PZ 0.01155 0.00377 0.01990 0.05662 0.02449 70 4XX -0.56041 -1.14351 -0.54847 -1.27938 0.26081 71 4YY -0.63411 -1.14078 -0.56489 -1.03618 0.20629 72 4ZZ -0.62104 -1.14581 -0.50511 -1.00088 0.17270 73 4XY -0.02984 0.02962 0.16088 0.00762 -0.14299 74 4XZ 0.00874 -0.00426 0.01758 -0.02203 -0.01272 75 4YZ 0.00425 -0.00611 0.02704 -0.01575 0.00511 76 6 C 1S -0.26885 -0.14338 0.19143 0.08646 -0.24383 77 2S 1.78592 0.95063 -1.03606 -0.44276 1.42760 78 2PX 0.01784 0.10157 0.15714 0.15346 -0.11875 79 2PY 0.03941 -0.14694 -0.06955 -0.10597 -0.06537 80 2PZ 0.00564 -0.00247 0.00428 0.00537 -0.02452 81 3S 0.60021 0.35684 -0.90291 -0.74332 1.74807 82 3PX -0.03716 -0.03799 -0.24606 -0.23488 0.34954 83 3PY -0.01699 0.14288 0.04489 0.03082 0.16191 84 3PZ -0.00816 -0.00067 -0.03340 -0.02565 0.04596 85 4XX -1.07703 -0.45077 0.82015 0.45125 -1.00437 86 4YY -0.95430 -0.63186 0.64981 0.35832 -1.15943 87 4ZZ -1.03956 -0.56866 0.73399 0.30038 -0.90412 88 4XY -0.00666 -0.05386 -0.07810 -0.12360 0.10719 89 4XZ -0.00892 -0.00127 0.00379 0.01384 0.00876 90 4YZ 0.01474 -0.01804 -0.01869 -0.00939 -0.02276 91 7 H 1S 0.12416 -0.05411 -0.07379 -0.03068 -0.07095 92 2S -0.23414 0.08889 0.08400 0.04322 0.13596 93 8 H 1S 0.08174 -0.12136 0.07268 0.07890 0.02867 94 2S -0.14575 0.20299 -0.08890 -0.14042 -0.00939 95 9 H 1S 0.06054 -0.02621 0.09169 -0.00659 0.01737 96 2S -0.11491 0.19255 -0.31350 0.20058 -0.29513 97 10 H 1S 0.02631 0.02694 0.07566 -0.03952 -0.02451 98 2S -0.16207 -0.09954 -0.26458 0.15525 0.27028 99 11 H 1S 0.08173 0.12138 0.07267 0.07890 -0.02867 100 2S -0.14573 -0.20301 -0.08888 -0.14042 0.00939 101 12 H 1S 0.12415 0.05411 -0.07380 -0.03067 0.07095 102 2S -0.23413 -0.08890 0.08402 0.04322 -0.13596 103 13 H 1S 0.06054 0.02623 0.09168 -0.00659 -0.01737 104 2S -0.11490 -0.19259 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0.00000 0.00017 0.21301 96 2S 0.00000 -0.00017 0.00015 0.00192 0.11495 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 98 2S 0.00000 0.00001 0.00000 -0.00015 -0.00122 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00016 0.00000 0.00001 0.00000 101 12 H 1S -0.00001 -0.00082 0.00000 0.00000 0.00000 102 2S -0.00082 -0.00411 0.00000 -0.00016 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00000 -0.00005 0.00046 105 14 H 1S 0.00000 0.00000 -0.00001 -0.00065 -0.00043 106 2S 0.00000 -0.00014 -0.00076 -0.00271 -0.00719 96 97 98 99 100 96 2S 0.16679 97 10 H 1S -0.00154 0.21418 98 2S -0.00631 0.11420 0.15840 99 11 H 1S 0.00000 -0.00001 -0.00076 0.21683 100 2S -0.00005 -0.00065 -0.00272 0.11416 0.15950 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00102 102 2S 0.00001 0.00000 -0.00014 -0.00091 -0.00563 103 13 H 1S 0.00046 -0.00043 -0.00719 0.00000 0.00017 104 2S 0.00548 -0.00758 -0.02267 0.00015 0.00192 105 14 H 1S -0.00758 0.00000 0.00012 0.00000 0.00000 106 2S -0.02267 0.00012 0.00106 0.00000 -0.00015 101 102 103 104 105 101 12 H 1S 0.21754 102 2S 0.11602 0.16616 103 13 H 1S 0.00000 -0.00001 0.21301 104 2S 0.00000 -0.00017 0.11495 0.16679 105 14 H 1S 0.00000 0.00000 -0.00003 -0.00154 0.21418 106 2S 0.00000 0.00001 -0.00122 -0.00631 0.11420 106 106 2S 0.15840 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70838 3 2PX 0.76080 4 2PY 0.73433 5 2PZ 0.57778 6 3S 0.50172 7 3PX 0.19967 8 3PY 0.19937 9 3PZ 0.43310 10 4XX 0.01116 11 4YY 0.00135 12 4ZZ -0.02373 13 4XY 0.01178 14 4XZ 0.00373 15 4YZ 0.00530 16 2 C 1S 1.99186 17 2S 0.70819 18 2PX 0.74659 19 2PY 0.73949 20 2PZ 0.56640 21 3S 0.52844 22 3PX 0.17776 23 3PY 0.23345 24 3PZ 0.41767 25 4XX 0.00061 26 4YY 0.01391 27 4ZZ -0.02388 28 4XY 0.00956 29 4XZ 0.00669 30 4YZ 0.00182 31 3 C 1S 1.99209 32 2S 0.67957 33 2PX 0.70645 34 2PY 0.69337 35 2PZ 0.70842 36 3S 0.59896 37 3PX 0.30010 38 3PY 0.25673 39 3PZ 0.33748 40 4XX 0.00061 41 4YY -0.00258 42 4ZZ 0.00641 43 4XY 0.00980 44 4XZ 0.00713 45 4YZ 0.00530 46 4 C 1S 1.99209 47 2S 0.67957 48 2PX 0.70645 49 2PY 0.69337 50 2PZ 0.70842 51 3S 0.59896 52 3PX 0.30009 53 3PY 0.25674 54 3PZ 0.33748 55 4XX 0.00061 56 4YY -0.00258 57 4ZZ 0.00641 58 4XY 0.00980 59 4XZ 0.00712 60 4YZ 0.00530 61 5 C 1S 1.99186 62 2S 0.70819 63 2PX 0.74659 64 2PY 0.73951 65 2PZ 0.56640 66 3S 0.52844 67 3PX 0.17775 68 3PY 0.23346 69 3PZ 0.41766 70 4XX 0.00061 71 4YY 0.01392 72 4ZZ -0.02388 73 4XY 0.00955 74 4XZ 0.00669 75 4YZ 0.00182 76 6 C 1S 1.99184 77 2S 0.70838 78 2PX 0.76079 79 2PY 0.73434 80 2PZ 0.57778 81 3S 0.50171 82 3PX 0.19969 83 3PY 0.19936 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 0.53372 92 2S 0.34368 93 8 H 1S 0.53325 94 2S 0.34185 95 9 H 1S 0.52383 96 2S 0.32856 97 10 H 1S 0.52697 98 2S 0.33317 99 11 H 1S 0.53325 100 2S 0.34185 101 12 H 1S 0.53372 102 2S 0.34368 103 13 H 1S 0.52383 104 2S 0.32856 105 14 H 1S 0.52697 106 2S 0.33317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825977 0.670235 -0.030646 -0.028923 -0.031664 0.429181 2 C 0.670235 4.922838 0.372520 -0.028676 -0.037675 -0.031663 3 C -0.030646 0.372520 5.040172 0.362530 -0.028675 -0.028923 4 C -0.028923 -0.028676 0.362530 5.040172 0.372521 -0.030646 5 C -0.031664 -0.037675 -0.028675 0.372521 4.922831 0.670241 6 C 0.429181 -0.031663 -0.028923 -0.030646 0.670241 4.825967 7 H 0.361992 -0.049847 0.006349 -0.000089 0.006189 -0.049161 8 H -0.035666 0.361652 -0.055434 0.004288 0.000227 0.005227 9 H -0.006254 -0.041575 0.360146 -0.035409 0.001171 0.003190 10 H 0.000788 0.003501 -0.032531 0.365523 -0.030323 0.002301 11 H 0.005227 0.000227 0.004288 -0.055434 0.361653 -0.035667 12 H -0.049161 0.006189 -0.000089 0.006349 -0.049848 0.361993 13 H 0.003190 0.001171 -0.035410 0.360146 -0.041576 -0.006254 14 H 0.002300 -0.030323 0.365523 -0.032531 0.003501 0.000788 7 8 9 10 11 12 1 C 0.361992 -0.035666 -0.006254 0.000788 0.005227 -0.049161 2 C -0.049847 0.361652 -0.041575 0.003501 0.000227 0.006189 3 C 0.006349 -0.055434 0.360146 -0.032531 0.004288 -0.000089 4 C -0.000089 0.004288 -0.035409 0.365523 -0.055434 0.006349 5 C 0.006189 0.000227 0.001171 -0.030323 0.361653 -0.049848 6 C -0.049161 0.005227 0.003190 0.002301 -0.035667 0.361993 7 H 0.615756 -0.007566 -0.000180 0.000009 -0.000167 -0.005758 8 H -0.007566 0.604639 0.002232 -0.000150 0.000012 -0.000167 9 H -0.000180 0.002232 0.609688 -0.009100 -0.000052 0.000013 10 H 0.000009 -0.000150 -0.009100 0.600988 -0.004141 -0.000145 11 H -0.000167 0.000012 -0.000052 -0.004141 0.604641 -0.007567 12 H -0.005758 -0.000167 0.000013 -0.000145 -0.007567 0.615757 13 H 0.000013 -0.000052 0.006398 -0.037872 0.002232 -0.000180 14 H -0.000145 -0.004141 -0.037873 0.001296 -0.000150 0.000009 13 14 1 C 0.003190 0.002300 2 C 0.001171 -0.030323 3 C -0.035410 0.365523 4 C 0.360146 -0.032531 5 C -0.041576 0.003501 6 C -0.006254 0.000788 7 H 0.000013 -0.000145 8 H -0.000052 -0.004141 9 H 0.006398 -0.037873 10 H -0.037872 0.001296 11 H 0.002232 -0.000150 12 H -0.000180 0.000009 13 H 0.609689 -0.009101 14 H -0.009101 0.600988 Mulliken charges: 1 1 C -0.116575 2 C -0.118574 3 C -0.299820 4 C -0.299820 5 C -0.118572 6 C -0.116572 7 H 0.122605 8 H 0.124899 9 H 0.147606 10 H 0.139857 11 H 0.124898 12 H 0.122605 13 H 0.147606 14 H 0.139858 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006030 2 C 0.006325 3 C -0.012356 4 C -0.012357 5 C 0.006326 6 C 0.006033 Electronic spatial extent (au): = 510.8905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4273 Y= -0.0001 Z= 0.0000 Tot= 0.4273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1729 YY= -34.7567 ZZ= -38.5360 XY= 0.0000 XZ= 0.0000 YZ= 0.4010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6490 YY= 1.0652 ZZ= -2.7141 XY= 0.0000 XZ= 0.0000 YZ= 0.4010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6528 YYY= -0.0003 ZZZ= 0.0000 XYY= 0.6963 XXY= 0.0007 XXZ= -0.0001 XZZ= 2.9718 YZZ= -0.0004 YYZ= 0.0000 XYZ= -0.4090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9521 YYYY= -298.6272 ZZZZ= -58.1572 XXXY= -0.0006 XXXZ= 0.0009 YYYX= 0.0012 YYYZ= 3.7706 ZZZX= -0.0002 ZZZY= -1.5740 XXYY= -104.0321 XXZZ= -65.0899 YYZZ= -66.6055 XXYZ= 2.9579 YYXZ= -0.0002 ZZXY= -0.0003 N-N= 2.183753171320D+02 E-N=-9.765353136080D+02 KE= 2.310712526086D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186315 15.882195 2 O -10.186115 15.887969 3 O -10.180665 15.878434 4 O -10.180661 15.878928 5 O -10.178187 15.878755 6 O -10.177867 15.886297 7 O -0.830330 1.424498 8 O -0.735720 1.479400 9 O -0.735373 1.570459 10 O -0.612209 1.435756 11 O -0.584461 1.399983 12 O -0.500038 0.935355 13 O -0.478335 1.209546 14 O -0.440845 1.000989 15 O -0.418720 1.378072 16 O -0.408698 1.207509 17 O -0.383874 1.203014 18 O -0.363575 1.065293 19 O -0.329079 1.375274 20 O -0.311836 1.341001 21 O -0.300704 1.026251 22 O -0.203254 1.190646 23 V -0.017220 1.267653 24 V 0.088374 1.113688 25 V 0.097557 1.113676 26 V 0.134116 0.915293 27 V 0.137011 1.050513 28 V 0.149966 1.000530 29 V 0.168559 1.266015 30 V 0.174849 1.226442 31 V 0.194429 1.177215 32 V 0.216014 1.086259 33 V 0.236953 1.438317 34 V 0.262679 1.660704 35 V 0.266437 1.448140 36 V 0.347021 1.431901 37 V 0.425221 1.886512 38 V 0.487090 1.512804 39 V 0.501606 1.713110 40 V 0.528902 1.953591 41 V 0.547222 1.768982 42 V 0.584236 2.162193 43 V 0.588204 1.974594 44 V 0.608534 2.151775 45 V 0.610812 2.059637 46 V 0.637010 2.108653 47 V 0.648289 2.478336 48 V 0.656106 2.009240 49 V 0.660840 2.312399 50 V 0.716907 2.239054 51 V 0.732904 2.198500 52 V 0.767227 2.558057 53 V 0.832926 2.604750 54 V 0.852449 2.738864 55 V 0.856915 2.494062 56 V 0.867463 2.719611 57 V 0.876746 2.633548 58 V 0.907075 2.702742 59 V 0.910157 2.464755 60 V 0.938459 2.609126 61 V 0.944776 2.675858 62 V 0.968007 2.497493 63 V 1.046942 2.081378 64 V 1.061013 2.261190 65 V 1.076321 2.200198 66 V 1.168268 2.278627 67 V 1.235510 2.286512 68 V 1.347816 2.475574 69 V 1.365533 2.406461 70 V 1.411446 2.460092 71 V 1.495037 2.629062 72 V 1.515411 2.709072 73 V 1.583274 2.714518 74 V 1.620686 2.786894 75 V 1.724162 3.066735 76 V 1.752641 2.802878 77 V 1.851442 3.071471 78 V 1.872382 3.152837 79 V 1.875352 3.142575 80 V 1.932614 3.326763 81 V 1.962202 3.505060 82 V 2.009107 3.468238 83 V 2.042852 3.295383 84 V 2.063961 3.407141 85 V 2.166110 3.491667 86 V 2.196659 3.570145 87 V 2.218122 3.541145 88 V 2.239643 3.489093 89 V 2.338418 3.661947 90 V 2.361767 3.714698 91 V 2.394848 3.749289 92 V 2.512841 3.905916 93 V 2.540009 4.147498 94 V 2.567597 3.887439 95 V 2.618636 4.105416 96 V 2.678658 4.283574 97 V 2.691506 4.611980 98 V 2.749290 4.434001 99 V 2.960313 4.843827 100 V 3.200451 4.950019 101 V 4.094930 10.158865 102 V 4.165705 10.207406 103 V 4.171300 10.224799 104 V 4.363708 10.191271 105 V 4.390797 10.253004 106 V 4.620296 10.358435 Total kinetic energy from orbitals= 2.310712526086D+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 -0.001094048 -0.000067325 -0.001536228 2 6 0.001483356 0.004594174 -0.003881783 3 6 -0.008399240 0.000065032 0.004624955 4 6 -0.008400316 -0.000067702 -0.004626340 5 6 0.001473186 -0.004600062 0.003881447 6 6 -0.001084187 0.000074848 0.001536593 7 1 -0.001291665 0.003303083 0.000436294 8 1 0.004404472 0.001353590 0.000328861 9 1 0.000445478 -0.000077319 -0.005044930 10 1 0.004451206 0.002303189 -0.004574582 11 1 0.004403835 -0.001353700 -0.000329020 12 1 -0.001289479 -0.003303024 -0.000436051 13 1 0.000445422 0.000077416 0.005045863 14 1 0.004451983 -0.002302198 0.004574921 ------------------------------------------------------------------- Cartesian Forces: Max 0.008400316 RMS 0.003378545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006622716 RMS 0.002402098 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 0.09665 0.12227 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21053 Eigenvalues --- 0.21197 0.21999 0.27766 0.31022 0.31650 Eigenvalues --- 0.32384 0.32384 0.32888 0.32888 0.35140 Eigenvalues --- 0.35140 0.35178 0.35178 0.35487 0.53759 Eigenvalues --- 0.55625 RFO step: Lambda=-2.16832265D-03 EMin= 5.33729959D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02479523 RMS(Int)= 0.00052403 Iteration 2 RMS(Cart)= 0.00054395 RMS(Int)= 0.00025714 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53656 -0.00178 0.00000 -0.00274 -0.00267 2.53388 R2 2.76789 0.00396 0.00000 0.01207 0.01215 2.78004 R3 2.05448 0.00026 0.00000 0.00072 0.00072 2.05520 R4 2.83802 0.00594 0.00000 0.01763 0.01763 2.85564 R5 2.05388 0.00118 0.00000 0.00332 0.00332 2.05720 R6 2.91135 0.00332 0.00000 0.01024 0.01006 2.92141 R7 2.10146 -0.00499 0.00000 -0.01530 -0.01530 2.08616 R8 2.09249 -0.00662 0.00000 -0.02001 -0.02001 2.07248 R9 2.83801 0.00594 0.00000 0.01763 0.01762 2.85564 R10 2.09249 -0.00662 0.00000 -0.02000 -0.02000 2.07248 R11 2.10146 -0.00499 0.00000 -0.01530 -0.01530 2.08616 R12 2.53653 -0.00177 0.00000 -0.00271 -0.00265 2.53388 R13 2.05387 0.00118 0.00000 0.00333 0.00333 2.05720 R14 2.05448 0.00026 0.00000 0.00073 0.00073 2.05520 A1 2.10500 0.00167 0.00000 0.00534 0.00522 2.11022 A2 2.13631 -0.00443 0.00000 -0.02481 -0.02494 2.11137 A3 2.04188 0.00276 0.00000 0.01953 0.01939 2.06126 A4 2.12764 -0.00197 0.00000 -0.01436 -0.01465 2.11299 A5 2.13627 -0.00352 0.00000 -0.02112 -0.02128 2.11499 A6 2.01883 0.00546 0.00000 0.03439 0.03416 2.05299 A7 1.97856 0.00002 0.00000 -0.00627 -0.00680 1.97177 A8 1.88458 0.00055 0.00000 0.00734 0.00768 1.89226 A9 1.92579 -0.00070 0.00000 -0.00308 -0.00308 1.92271 A10 1.91224 0.00014 0.00000 0.00591 0.00589 1.91814 A11 1.90964 0.00067 0.00000 0.00590 0.00620 1.91584 A12 1.84833 -0.00073 0.00000 -0.01000 -0.01008 1.83825 A13 1.97857 0.00001 0.00000 -0.00628 -0.00681 1.97177 A14 1.90965 0.00067 0.00000 0.00590 0.00620 1.91584 A15 1.91224 0.00014 0.00000 0.00591 0.00590 1.91813 A16 1.92579 -0.00070 0.00000 -0.00308 -0.00307 1.92272 A17 1.88457 0.00056 0.00000 0.00734 0.00769 1.89226 A18 1.84833 -0.00073 0.00000 -0.01000 -0.01007 1.83825 A19 2.12764 -0.00197 0.00000 -0.01437 -0.01465 2.11299 A20 2.01884 0.00546 0.00000 0.03439 0.03415 2.05299 A21 2.13626 -0.00351 0.00000 -0.02112 -0.02127 2.11499 A22 2.10500 0.00167 0.00000 0.00534 0.00522 2.11022 A23 2.04188 0.00276 0.00000 0.01952 0.01938 2.06126 A24 2.13631 -0.00443 0.00000 -0.02480 -0.02493 2.11137 D1 0.02735 -0.00014 0.00000 -0.00094 -0.00106 0.02629 D2 3.13562 -0.00080 0.00000 -0.04158 -0.04083 3.09479 D3 -3.11683 0.00058 0.00000 0.03032 0.02971 -3.08711 D4 -0.00856 -0.00008 0.00000 -0.01033 -0.01006 -0.01861 D5 0.18604 0.00064 0.00000 0.02408 0.02435 0.21039 D6 -2.95310 -0.00002 0.00000 -0.00547 -0.00550 -2.95860 D7 -2.95311 -0.00002 0.00000 -0.00547 -0.00550 -2.95861 D8 0.19093 -0.00069 0.00000 -0.03503 -0.03535 0.15559 D9 -0.40892 -0.00057 0.00000 -0.03973 -0.03967 -0.44860 D10 1.71302 0.00001 0.00000 -0.03112 -0.03120 1.68182 D11 -2.55766 -0.00093 0.00000 -0.04057 -0.04055 -2.59821 D12 2.76389 0.00019 0.00000 -0.00072 -0.00031 2.76357 D13 -1.39736 0.00078 0.00000 0.00789 0.00816 -1.38920 D14 0.61515 -0.00016 0.00000 -0.00156 -0.00119 0.61396 D15 0.57014 0.00121 0.00000 0.05998 0.06026 0.63040 D16 2.72775 0.00081 0.00000 0.05595 0.05607 2.78382 D17 -1.53622 0.00039 0.00000 0.05058 0.05080 -1.48542 D18 -1.53623 0.00039 0.00000 0.05058 0.05080 -1.48543 D19 0.62138 -0.00002 0.00000 0.04655 0.04661 0.66800 D20 2.64060 -0.00044 0.00000 0.04119 0.04134 2.68194 D21 2.72774 0.00081 0.00000 0.05595 0.05607 2.78382 D22 -1.39783 0.00040 0.00000 0.05192 0.05189 -1.34595 D23 0.62138 -0.00002 0.00000 0.04655 0.04662 0.66800 D24 -0.40894 -0.00057 0.00000 -0.03972 -0.03966 -0.44860 D25 2.76387 0.00019 0.00000 -0.00072 -0.00031 2.76356 D26 -2.55768 -0.00092 0.00000 -0.04055 -0.04054 -2.59822 D27 0.61513 -0.00016 0.00000 -0.00155 -0.00118 0.61395 D28 1.71299 0.00001 0.00000 -0.03111 -0.03118 1.68181 D29 -1.39738 0.00078 0.00000 0.00789 0.00817 -1.38921 D30 0.02736 -0.00014 0.00000 -0.00095 -0.00107 0.02629 D31 -3.11682 0.00058 0.00000 0.03031 0.02971 -3.08711 D32 3.13563 -0.00080 0.00000 -0.04159 -0.04083 3.09480 D33 -0.00855 -0.00008 0.00000 -0.01033 -0.01006 -0.01861 Item Value Threshold Converged? Maximum Force 0.006623 0.000450 NO RMS Force 0.002402 0.000300 NO Maximum Displacement 0.089433 0.001800 NO RMS Displacement 0.024929 0.001200 NO Predicted change in Energy=-1.134920D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260883 0.729062 -0.098675 2 6 0 0.116687 1.427639 -0.071356 3 6 0 -1.205975 0.747530 0.196152 4 6 0 -1.205804 -0.747806 -0.196156 5 6 0 0.117012 -1.427613 0.071358 6 6 0 1.261049 -0.728774 0.098675 7 1 0 2.217279 1.226825 -0.241278 8 1 0 0.115451 2.511437 -0.173736 9 1 0 -1.442464 0.854496 1.269153 10 1 0 -2.012797 -1.269957 0.331950 11 1 0 0.116021 -2.511411 0.173747 12 1 0 2.217560 -1.226316 0.241282 13 1 0 -1.442258 -0.854822 -1.269160 14 1 0 -2.013083 1.269495 -0.331963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340873 0.000000 3 C 2.484482 1.511140 0.000000 4 C 2.876662 2.548945 1.545942 0.000000 5 C 2.447162 2.858817 2.548944 1.511139 0.000000 6 C 1.471133 2.447160 2.876661 2.484482 1.340874 7 H 1.087565 2.117000 3.484213 3.952051 3.399251 8 H 2.120026 1.088624 2.234805 3.516943 3.946668 9 H 3.032288 2.134575 1.103948 2.184150 3.012424 10 H 3.859858 3.460403 2.177076 1.096712 2.151476 11 H 3.447548 3.946668 3.516940 2.234804 1.088624 12 H 2.203249 3.399248 3.952050 3.484213 2.117002 13 H 3.344503 3.012420 2.184148 1.103948 2.134573 14 H 3.326461 2.151475 1.096712 2.177073 3.460399 6 7 8 9 10 6 C 0.000000 7 H 2.203251 0.000000 8 H 3.447546 2.464239 0.000000 9 H 3.344509 3.976651 2.693414 0.000000 10 H 3.326465 4.945307 4.368536 2.391011 0.000000 11 H 2.120028 4.308357 5.034853 3.867573 2.469434 12 H 1.087565 2.500154 4.308353 4.333829 4.231554 13 H 3.032281 4.333822 3.867572 3.060197 1.749687 14 H 3.859853 4.231549 2.469436 1.749687 2.624804 11 12 13 14 11 H 0.000000 12 H 2.464243 0.000000 13 H 2.693418 3.976646 0.000000 14 H 4.368532 4.945303 2.391005 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265107 0.729705 0.092364 2 6 0 -0.121013 1.428186 0.058999 3 6 0 1.201748 0.745981 -0.202617 4 6 0 1.201795 -0.745905 0.202617 5 6 0 -0.120921 -1.428194 -0.059001 6 6 0 -1.265060 -0.729785 -0.092362 7 1 0 -2.221576 1.228543 0.230656 8 1 0 -0.119936 2.512830 0.151996 9 1 0 1.438220 0.843692 -1.276504 10 1 0 2.008865 -1.272488 -0.320952 11 1 0 -0.119772 -2.512837 -0.152007 12 1 0 -2.221498 -1.228683 -0.230656 13 1 0 1.438266 -0.843596 1.276507 14 1 0 2.008780 1.272614 0.320960 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0298126 5.0254908 2.6431829 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 218.1147950283 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15cyclohexadiene_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001397 0.000000 -0.000073 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) = -233.418609835 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 0.001302391 -0.002743316 0.001189029 2 6 -0.001762153 0.000966836 -0.000030959 3 6 -0.000712671 -0.000844076 0.000507948 4 6 -0.000712623 0.000844349 -0.000508391 5 6 -0.001761010 -0.000966930 0.000031350 6 6 0.001301491 0.002742868 -0.001188966 7 1 -0.000189065 0.000493840 -0.000201719 8 1 0.000939290 -0.000383450 -0.000531456 9 1 0.000787297 -0.000558911 -0.000213905 10 1 -0.000365149 0.000382500 0.000024302 11 1 0.000939514 0.000383841 0.000531245 12 1 -0.000189171 -0.000494047 0.000201711 13 1 0.000786998 0.000558969 0.000213967 14 1 -0.000365138 -0.000382472 -0.000024154 ------------------------------------------------------------------- Cartesian Forces: Max 0.002743316 RMS 0.000952229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002057657 RMS 0.000496291 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=-1.13D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5742D-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 --- 0.02068 0.02349 0.03714 0.03919 0.05403 Eigenvalues --- 0.05905 0.09466 0.09518 0.09751 0.12182 Eigenvalues --- 0.13967 0.15957 0.15996 0.15998 0.20854 Eigenvalues --- 0.21215 0.21999 0.28132 0.30902 0.31013 Eigenvalues --- 0.32241 0.32384 0.32888 0.33074 0.35138 Eigenvalues --- 0.35140 0.35178 0.35194 0.37440 0.53756 Eigenvalues --- 0.56295 RFO step: Lambda=-2.36742763D-04 EMin= 5.05297001D-03 Quartic linear search produced a step of 0.10521. Iteration 1 RMS(Cart)= 0.02035360 RMS(Int)= 0.00023705 Iteration 2 RMS(Cart)= 0.00026451 RMS(Int)= 0.00007429 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R2 2.78004 -0.00206 0.00128 -0.00560 -0.00426 2.77578 R3 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R4 2.85564 0.00044 0.00185 0.00086 0.00269 2.85833 R5 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R6 2.92141 -0.00140 0.00106 -0.00655 -0.00558 2.91583 R7 2.08616 -0.00043 -0.00161 -0.00126 -0.00287 2.08329 R8 2.07248 0.00010 -0.00210 0.00060 -0.00150 2.07098 R9 2.85564 0.00044 0.00185 0.00086 0.00269 2.85833 R10 2.07248 0.00010 -0.00210 0.00060 -0.00150 2.07098 R11 2.08616 -0.00043 -0.00161 -0.00126 -0.00287 2.08329 R12 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R13 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R14 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 A1 2.11022 -0.00006 0.00055 -0.00129 -0.00081 2.10941 A2 2.11137 -0.00052 -0.00262 -0.00273 -0.00536 2.10601 A3 2.06126 0.00059 0.00204 0.00425 0.00629 2.06756 A4 2.11299 0.00010 -0.00154 -0.00218 -0.00388 2.10911 A5 2.11499 -0.00108 -0.00224 -0.00563 -0.00782 2.10717 A6 2.05299 0.00099 0.00359 0.00778 0.01140 2.06439 A7 1.97177 -0.00007 -0.00072 -0.00596 -0.00697 1.96479 A8 1.89226 0.00000 0.00081 -0.00158 -0.00069 1.89157 A9 1.92271 0.00034 -0.00032 0.00655 0.00630 1.92902 A10 1.91814 -0.00011 0.00062 -0.00210 -0.00145 1.91668 A11 1.91584 -0.00041 0.00065 -0.00197 -0.00119 1.91466 A12 1.83825 0.00028 -0.00106 0.00588 0.00478 1.84303 A13 1.97177 -0.00007 -0.00072 -0.00596 -0.00697 1.96479 A14 1.91584 -0.00041 0.00065 -0.00197 -0.00119 1.91466 A15 1.91813 -0.00011 0.00062 -0.00210 -0.00145 1.91668 A16 1.92272 0.00034 -0.00032 0.00655 0.00630 1.92902 A17 1.89226 0.00000 0.00081 -0.00158 -0.00069 1.89157 A18 1.83825 0.00028 -0.00106 0.00588 0.00478 1.84303 A19 2.11299 0.00010 -0.00154 -0.00218 -0.00388 2.10911 A20 2.05299 0.00099 0.00359 0.00778 0.01140 2.06439 A21 2.11499 -0.00108 -0.00224 -0.00563 -0.00782 2.10717 A22 2.11022 -0.00006 0.00055 -0.00130 -0.00081 2.10941 A23 2.06126 0.00059 0.00204 0.00425 0.00630 2.06756 A24 2.11137 -0.00052 -0.00262 -0.00274 -0.00536 2.10602 D1 0.02629 0.00010 -0.00011 0.00964 0.00950 0.03579 D2 3.09479 0.00021 -0.00430 0.00948 0.00529 3.10008 D3 -3.08711 -0.00011 0.00313 0.00011 0.00317 -3.08394 D4 -0.01861 0.00000 -0.00106 -0.00005 -0.00104 -0.01965 D5 0.21039 -0.00020 0.00256 -0.00022 0.00235 0.21274 D6 -2.95860 -0.00002 -0.00058 0.00893 0.00836 -2.95024 D7 -2.95861 -0.00002 -0.00058 0.00894 0.00836 -2.95025 D8 0.15559 0.00017 -0.00372 0.01809 0.01437 0.16996 D9 -0.44860 -0.00024 -0.00417 -0.02732 -0.03148 -0.48007 D10 1.68182 -0.00042 -0.00328 -0.03504 -0.03835 1.64347 D11 -2.59821 0.00010 -0.00427 -0.02539 -0.02962 -2.62783 D12 2.76357 -0.00026 -0.00003 -0.02664 -0.02660 2.73697 D13 -1.38920 -0.00044 0.00086 -0.03436 -0.03348 -1.42268 D14 0.61396 0.00008 -0.00013 -0.02471 -0.02475 0.58921 D15 0.63040 0.00007 0.00634 0.03366 0.04001 0.67041 D16 2.78382 0.00014 0.00590 0.03647 0.04236 2.82618 D17 -1.48542 0.00019 0.00534 0.04125 0.04662 -1.43880 D18 -1.48543 0.00019 0.00534 0.04125 0.04662 -1.43880 D19 0.66800 0.00027 0.00490 0.04406 0.04897 0.71697 D20 2.68194 0.00031 0.00435 0.04883 0.05324 2.73517 D21 2.78382 0.00014 0.00590 0.03647 0.04236 2.82618 D22 -1.34595 0.00022 0.00546 0.03928 0.04471 -1.30123 D23 0.66800 0.00027 0.00490 0.04406 0.04897 0.71697 D24 -0.44860 -0.00024 -0.00417 -0.02732 -0.03147 -0.48007 D25 2.76356 -0.00026 -0.00003 -0.02664 -0.02660 2.73697 D26 -2.59822 0.00010 -0.00426 -0.02539 -0.02962 -2.62784 D27 0.61395 0.00008 -0.00012 -0.02470 -0.02474 0.58920 D28 1.68181 -0.00042 -0.00328 -0.03504 -0.03835 1.64346 D29 -1.38921 -0.00044 0.00086 -0.03435 -0.03347 -1.42268 D30 0.02629 0.00010 -0.00011 0.00963 0.00949 0.03579 D31 -3.08711 -0.00011 0.00313 0.00011 0.00317 -3.08394 D32 3.09480 0.00021 -0.00430 0.00947 0.00528 3.10008 D33 -0.01861 0.00000 -0.00106 -0.00005 -0.00105 -0.01965 Item Value Threshold Converged? Maximum Force 0.002058 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.066847 0.001800 NO RMS Displacement 0.020398 0.001200 NO Predicted change in Energy=-1.314973D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257840 0.727167 -0.104105 2 6 0 0.112258 1.425805 -0.080613 3 6 0 -1.206605 0.743184 0.206579 4 6 0 -1.206434 -0.743460 -0.206584 5 6 0 0.112583 -1.425780 0.080614 6 6 0 1.258006 -0.726879 0.104108 7 1 0 2.210599 1.228935 -0.257932 8 1 0 0.118266 2.507805 -0.196771 9 1 0 -1.415928 0.831272 1.285365 10 1 0 -2.027361 -1.266854 0.296578 11 1 0 0.118838 -2.507778 0.196775 12 1 0 2.210880 -1.228429 0.257939 13 1 0 -1.415731 -0.831594 -1.285372 14 1 0 -2.027648 1.266391 -0.296589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342015 0.000000 3 C 2.484003 1.512564 0.000000 4 C 2.871566 2.541757 1.542989 0.000000 5 C 2.445591 2.856139 2.541758 1.512564 0.000000 6 C 1.468878 2.445590 2.871567 2.484003 1.342016 7 H 1.087743 2.115003 3.482673 3.945770 3.400558 8 H 2.116102 1.088234 2.243181 3.510791 3.943357 9 H 3.015045 2.134178 1.102431 2.179354 2.980278 10 H 3.863833 3.459863 2.173015 1.095917 2.156677 11 H 3.442778 3.943357 3.510791 2.243181 1.088234 12 H 2.205383 3.400557 3.945770 3.482674 2.115004 13 H 3.312568 2.980276 2.179353 1.102431 2.134178 14 H 3.335002 2.156677 1.095917 2.173015 3.459863 6 7 8 9 10 6 C 0.000000 7 H 2.205384 0.000000 8 H 3.442777 2.452979 0.000000 9 H 3.312571 3.961263 2.713160 0.000000 10 H 3.335004 4.949419 4.369801 2.398684 0.000000 11 H 2.116103 4.306419 5.030999 3.832727 2.481133 12 H 1.087743 2.510928 4.306418 4.295546 4.238591 13 H 3.015044 4.295543 3.832725 3.061668 1.751030 14 H 3.863833 4.238589 2.481133 1.751030 2.601764 11 12 13 14 11 H 0.000000 12 H 2.452981 0.000000 13 H 2.713163 3.961262 0.000000 14 H 4.369801 4.949419 2.398681 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263880 0.728297 0.094805 2 6 0 -0.118377 1.426706 0.062380 3 6 0 1.200562 0.740618 -0.216066 4 6 0 1.200559 -0.740624 0.216067 5 6 0 -0.118383 -1.426706 -0.062381 6 6 0 -1.263884 -0.728292 -0.094804 7 1 0 -2.216696 1.231884 0.242208 8 1 0 -0.124506 2.510102 0.164698 9 1 0 1.409873 0.814932 -1.295891 10 1 0 2.021543 -1.270315 -0.280367 11 1 0 -0.124517 -2.510102 -0.164702 12 1 0 -2.216702 -1.231873 -0.242207 13 1 0 1.409868 -0.814937 1.295892 14 1 0 2.021548 1.270305 0.280370 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415942 5.0269940 2.6531414 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 218.2664797864 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15cyclohexadiene_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001352 0.000000 0.000017 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -233.418799458 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 0.000602371 -0.001280215 0.000246163 2 6 -0.000970657 0.000334405 0.000303423 3 6 0.000489784 -0.000200059 -0.000562536 4 6 0.000489777 0.000200199 0.000562606 5 6 -0.000969881 -0.000334068 -0.000303449 6 6 0.000601466 0.001279833 -0.000246162 7 1 -0.000010937 -0.000047203 -0.000118676 8 1 0.000000170 -0.000164948 -0.000298503 9 1 0.000336950 -0.000337740 0.000641514 10 1 -0.000447490 -0.000177897 0.000157516 11 1 0.000000164 0.000165021 0.000298431 12 1 -0.000011105 0.000047186 0.000118698 13 1 0.000336895 0.000337717 -0.000641543 14 1 -0.000447508 0.000177770 -0.000157481 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280215 RMS 0.000479660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001031621 RMS 0.000246649 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.90D-04 DEPred=-1.31D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.4853D-01 5.3843D-01 Trust test= 1.44D+00 RLast= 1.79D-01 DXMaxT set to 5.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02113 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05908 0.09305 0.09441 0.09775 0.12119 Eigenvalues --- 0.15939 0.15951 0.15998 0.16166 0.20718 Eigenvalues --- 0.21134 0.21999 0.28049 0.31000 0.31663 Eigenvalues --- 0.32384 0.32868 0.32888 0.34530 0.35140 Eigenvalues --- 0.35147 0.35178 0.35213 0.37837 0.53720 Eigenvalues --- 0.55689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.53679326D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85541 -0.85541 Iteration 1 RMS(Cart)= 0.03185014 RMS(Int)= 0.00055765 Iteration 2 RMS(Cart)= 0.00062994 RMS(Int)= 0.00017904 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53604 0.00066 0.00185 0.00105 0.00298 2.53902 R2 2.77578 -0.00103 -0.00365 -0.00067 -0.00416 2.77162 R3 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R4 2.85833 -0.00039 0.00230 -0.00237 -0.00013 2.85820 R5 2.05646 -0.00013 -0.00063 0.00004 -0.00060 2.05587 R6 2.91583 -0.00049 -0.00477 -0.00040 -0.00534 2.91049 R7 2.08329 0.00054 -0.00245 0.00294 0.00049 2.08378 R8 2.07098 0.00049 -0.00128 0.00150 0.00021 2.07119 R9 2.85833 -0.00039 0.00230 -0.00237 -0.00013 2.85820 R10 2.07098 0.00049 -0.00128 0.00150 0.00021 2.07119 R11 2.08329 0.00054 -0.00245 0.00294 0.00049 2.08378 R12 2.53604 0.00066 0.00185 0.00104 0.00298 2.53902 R13 2.05646 -0.00013 -0.00063 0.00004 -0.00060 2.05587 R14 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 A1 2.10941 -0.00005 -0.00069 -0.00101 -0.00189 2.10752 A2 2.10601 0.00005 -0.00458 0.00159 -0.00291 2.10311 A3 2.06756 0.00000 0.00538 -0.00070 0.00477 2.07233 A4 2.10911 -0.00003 -0.00332 -0.00350 -0.00722 2.10190 A5 2.10717 -0.00003 -0.00669 0.00359 -0.00290 2.10427 A6 2.06439 0.00007 0.00975 0.00012 0.01007 2.07446 A7 1.96479 0.00004 -0.00596 -0.00399 -0.01070 1.95409 A8 1.89157 0.00004 -0.00059 -0.00022 -0.00068 1.89089 A9 1.92902 0.00000 0.00539 0.00086 0.00648 1.93550 A10 1.91668 -0.00017 -0.00124 -0.00166 -0.00282 1.91386 A11 1.91466 -0.00007 -0.00101 0.00308 0.00236 1.91702 A12 1.84303 0.00017 0.00409 0.00227 0.00626 1.84929 A13 1.96479 0.00004 -0.00596 -0.00399 -0.01070 1.95409 A14 1.91466 -0.00007 -0.00102 0.00308 0.00236 1.91702 A15 1.91668 -0.00017 -0.00124 -0.00166 -0.00282 1.91387 A16 1.92902 0.00000 0.00539 0.00086 0.00648 1.93550 A17 1.89157 0.00004 -0.00059 -0.00022 -0.00068 1.89089 A18 1.84303 0.00017 0.00409 0.00227 0.00626 1.84929 A19 2.10911 -0.00003 -0.00332 -0.00350 -0.00721 2.10190 A20 2.06439 0.00007 0.00976 0.00012 0.01007 2.07446 A21 2.10717 -0.00003 -0.00669 0.00359 -0.00290 2.10427 A22 2.10941 -0.00005 -0.00069 -0.00101 -0.00189 2.10752 A23 2.06756 0.00000 0.00539 -0.00070 0.00477 2.07233 A24 2.10602 0.00005 -0.00458 0.00158 -0.00291 2.10311 D1 0.03579 -0.00006 0.00812 -0.00723 0.00088 0.03667 D2 3.10008 0.00002 0.00452 -0.00396 0.00063 3.10071 D3 -3.08394 -0.00007 0.00271 -0.00040 0.00226 -3.08168 D4 -0.01965 0.00002 -0.00089 0.00286 0.00201 -0.01764 D5 0.21274 0.00007 0.00201 0.02005 0.02197 0.23471 D6 -2.95024 0.00008 0.00715 0.01340 0.02052 -2.92972 D7 -2.95025 0.00008 0.00715 0.01340 0.02052 -2.92972 D8 0.16996 0.00009 0.01229 0.00675 0.01907 0.18903 D9 -0.48007 -0.00007 -0.02692 -0.01541 -0.04223 -0.52230 D10 1.64347 -0.00023 -0.03281 -0.02023 -0.05306 1.59041 D11 -2.62783 0.00000 -0.02534 -0.01717 -0.04237 -2.67021 D12 2.73697 -0.00014 -0.02276 -0.01875 -0.04144 2.69553 D13 -1.42268 -0.00031 -0.02864 -0.02358 -0.05227 -1.47495 D14 0.58921 -0.00008 -0.02117 -0.02052 -0.04158 0.54763 D15 0.67041 0.00012 0.03422 0.02666 0.06084 0.73124 D16 2.82618 0.00010 0.03623 0.02721 0.06339 2.88957 D17 -1.43880 0.00017 0.03988 0.03077 0.07068 -1.36812 D18 -1.43880 0.00017 0.03988 0.03077 0.07068 -1.36812 D19 0.71697 0.00014 0.04189 0.03132 0.07323 0.79020 D20 2.73517 0.00021 0.04554 0.03488 0.08052 2.81570 D21 2.82618 0.00010 0.03624 0.02721 0.06339 2.88957 D22 -1.30123 0.00007 0.03825 0.02777 0.06594 -1.23529 D23 0.71697 0.00014 0.04189 0.03132 0.07323 0.79020 D24 -0.48007 -0.00007 -0.02692 -0.01540 -0.04223 -0.52230 D25 2.73697 -0.00014 -0.02275 -0.01875 -0.04143 2.69553 D26 -2.62784 0.00000 -0.02533 -0.01717 -0.04237 -2.67020 D27 0.58920 -0.00008 -0.02116 -0.02052 -0.04158 0.54763 D28 1.64346 -0.00023 -0.03280 -0.02023 -0.05305 1.59041 D29 -1.42268 -0.00031 -0.02863 -0.02358 -0.05226 -1.47494 D30 0.03579 -0.00006 0.00812 -0.00723 0.00088 0.03667 D31 -3.08394 -0.00007 0.00271 -0.00041 0.00226 -3.08168 D32 3.10008 0.00002 0.00452 -0.00396 0.00063 3.10071 D33 -0.01965 0.00002 -0.00089 0.00286 0.00201 -0.01764 Item Value Threshold Converged? Maximum Force 0.001032 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.105241 0.001800 NO RMS Displacement 0.031973 0.001200 NO Predicted change in Energy=-9.191022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252098 0.724071 -0.117107 2 6 0 0.105296 1.423727 -0.093363 3 6 0 -1.204651 0.736969 0.222931 4 6 0 -1.204482 -0.737244 -0.222937 5 6 0 0.105621 -1.423703 0.093362 6 6 0 1.252263 -0.723784 0.117113 7 1 0 2.201620 1.226072 -0.289484 8 1 0 0.112769 2.503029 -0.229818 9 1 0 -1.373122 0.795350 1.311108 10 1 0 -2.044933 -1.266191 0.240890 11 1 0 0.113341 -2.503003 0.229815 12 1 0 2.201899 -1.225569 0.289495 13 1 0 -1.372936 -0.795664 -1.311115 14 1 0 -2.045221 1.265725 -0.240898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343591 0.000000 3 C 2.480203 1.512494 0.000000 4 C 2.860319 2.530238 1.540163 0.000000 5 C 2.443694 2.853546 2.530238 1.512494 0.000000 6 C 1.466678 2.443694 2.860319 2.480203 1.343592 7 H 1.087802 2.114736 3.479149 3.931993 3.400161 8 H 2.115529 1.087919 2.249343 3.497794 3.940015 9 H 2.989424 2.133803 1.102688 2.174989 2.931515 10 H 3.867779 3.459895 2.172337 1.096028 2.161355 11 H 3.439641 3.940015 3.497795 2.249343 1.087919 12 H 2.206477 3.400161 3.931993 3.479149 2.114736 13 H 3.259762 2.931516 2.174990 1.102688 2.133803 14 H 3.343804 2.161355 1.096028 2.172337 3.459895 6 7 8 9 10 6 C 0.000000 7 H 2.206477 0.000000 8 H 3.439641 2.448974 0.000000 9 H 3.259760 3.940330 2.738338 0.000000 10 H 3.343804 4.952362 4.368554 2.417985 0.000000 11 H 2.115529 4.305413 5.027088 3.775963 2.487563 12 H 1.087802 2.519079 4.305414 4.231853 4.247304 13 H 2.989426 4.231855 3.775963 3.067145 1.755475 14 H 3.867780 4.247305 2.487562 1.755475 2.577348 11 12 13 14 11 H 0.000000 12 H 2.448975 0.000000 13 H 2.738337 3.940332 0.000000 14 H 4.368555 4.952362 2.417986 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260585 0.726073 0.102952 2 6 0 -0.113865 1.425266 0.065546 3 6 0 1.196162 0.732616 -0.237284 4 6 0 1.196166 -0.732610 0.237284 5 6 0 -0.113857 -1.425267 -0.065546 6 6 0 -1.260581 -0.726079 -0.102953 7 1 0 -2.210166 1.231233 0.265499 8 1 0 -0.121464 2.507025 0.180902 9 1 0 1.364623 0.769759 -1.326395 10 1 0 2.036677 -1.270415 -0.216131 11 1 0 -0.121451 -2.507026 -0.180899 12 1 0 -2.210159 -1.231245 -0.265500 13 1 0 1.364629 -0.769752 1.326394 14 1 0 2.036671 1.270426 0.216128 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529783 5.0397095 2.6714011 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 218.5269484233 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15cyclohexadiene_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002184 0.000000 -0.000002 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) = -233.418898446 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 -0.000202739 0.000500829 0.000098784 2 6 0.000401287 -0.000266775 0.000302154 3 6 0.000402653 0.000130017 -0.000853555 4 6 0.000402662 -0.000130022 0.000853726 5 6 0.000401640 0.000267202 -0.000302175 6 6 -0.000203137 -0.000501128 -0.000098785 7 1 0.000147880 -0.000379150 -0.000094370 8 1 -0.000466973 -0.000027968 -0.000109897 9 1 -0.000129042 -0.000194616 0.000520765 10 1 -0.000152934 -0.000227551 0.000063495 11 1 -0.000467008 0.000027849 0.000109937 12 1 0.000147793 0.000379193 0.000094334 13 1 -0.000129074 0.000194600 -0.000520859 14 1 -0.000153008 0.000227520 -0.000063554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853726 RMS 0.000334085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522742 RMS 0.000191051 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= -9.90D-05 DEPred=-9.19D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 9.0553D-01 7.9946D-01 Trust test= 1.08D+00 RLast= 2.66D-01 DXMaxT set to 7.99D-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 0.17850 0.20517 Eigenvalues --- 0.21004 0.21999 0.27901 0.30977 0.31597 Eigenvalues --- 0.32384 0.32888 0.32920 0.35089 0.35140 Eigenvalues --- 0.35178 0.35184 0.35456 0.37383 0.53661 Eigenvalues --- 0.55674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.67084665D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19972 -0.49522 0.29549 Iteration 1 RMS(Cart)= 0.00257898 RMS(Int)= 0.00004247 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00004205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53902 -0.00007 -0.00004 -0.00014 -0.00021 2.53881 R2 2.77162 0.00007 0.00043 -0.00011 0.00027 2.77189 R3 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R4 2.85820 -0.00025 -0.00082 0.00044 -0.00036 2.85784 R5 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R6 2.91049 -0.00015 0.00058 -0.00131 -0.00068 2.90981 R7 2.08378 0.00052 0.00094 0.00043 0.00137 2.08515 R8 2.07119 0.00025 0.00049 -0.00001 0.00048 2.07167 R9 2.85820 -0.00025 -0.00082 0.00044 -0.00036 2.85784 R10 2.07119 0.00025 0.00049 -0.00001 0.00048 2.07167 R11 2.08378 0.00052 0.00094 0.00043 0.00137 2.08515 R12 2.53902 -0.00007 -0.00004 -0.00015 -0.00021 2.53881 R13 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R14 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 A1 2.10752 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A2 2.10311 0.00043 0.00100 0.00160 0.00258 2.10569 A3 2.07233 -0.00038 -0.00091 -0.00132 -0.00225 2.07008 A4 2.10190 0.00001 -0.00029 0.00033 0.00013 2.10203 A5 2.10427 0.00045 0.00173 0.00101 0.00269 2.10697 A6 2.07446 -0.00046 -0.00136 -0.00104 -0.00245 2.07201 A7 1.95409 0.00005 -0.00008 -0.00013 -0.00003 1.95406 A8 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A9 1.93550 -0.00006 -0.00057 0.00046 -0.00017 1.93533 A10 1.91386 -0.00018 -0.00013 -0.00204 -0.00220 1.91167 A11 1.91702 0.00008 0.00082 0.00045 0.00120 1.91822 A12 1.84929 0.00002 -0.00016 0.00015 0.00001 1.84930 A13 1.95409 0.00005 -0.00008 -0.00013 -0.00003 1.95406 A14 1.91702 0.00008 0.00082 0.00045 0.00120 1.91822 A15 1.91387 -0.00018 -0.00013 -0.00204 -0.00220 1.91167 A16 1.93550 -0.00006 -0.00057 0.00046 -0.00017 1.93533 A17 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A18 1.84929 0.00002 -0.00016 0.00015 0.00001 1.84930 A19 2.10190 0.00001 -0.00029 0.00033 0.00013 2.10203 A20 2.07446 -0.00046 -0.00136 -0.00104 -0.00245 2.07201 A21 2.10427 0.00045 0.00173 0.00101 0.00269 2.10697 A22 2.10752 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A23 2.07233 -0.00038 -0.00091 -0.00132 -0.00225 2.07008 A24 2.10311 0.00043 0.00100 0.00160 0.00258 2.10569 D1 0.03667 -0.00003 -0.00263 0.00150 -0.00112 0.03555 D2 3.10071 0.00001 -0.00144 0.00611 0.00467 3.10538 D3 -3.08168 -0.00006 -0.00048 -0.00399 -0.00447 -3.08615 D4 -0.01764 -0.00002 0.00071 0.00062 0.00132 -0.01632 D5 0.23471 0.00002 0.00370 -0.00209 0.00163 0.23634 D6 -2.92972 0.00006 0.00163 0.00333 0.00497 -2.92475 D7 -2.92972 0.00006 0.00163 0.00334 0.00497 -2.92475 D8 0.18903 0.00010 -0.00044 0.00876 0.00831 0.19734 D9 -0.52230 0.00006 0.00087 -0.00071 0.00014 -0.52216 D10 1.59041 -0.00008 0.00074 -0.00260 -0.00186 1.58855 D11 -2.67021 -0.00004 0.00029 -0.00153 -0.00127 -2.67148 D12 2.69553 -0.00003 -0.00041 -0.00534 -0.00576 2.68977 D13 -1.47495 -0.00017 -0.00055 -0.00723 -0.00776 -1.48271 D14 0.54763 -0.00012 -0.00099 -0.00616 -0.00718 0.54045 D15 0.73124 -0.00003 0.00033 0.00000 0.00035 0.73159 D16 2.88957 -0.00002 0.00014 0.00082 0.00099 2.89055 D17 -1.36812 -0.00005 0.00034 0.00008 0.00042 -1.36770 D18 -1.36812 -0.00005 0.00034 0.00008 0.00042 -1.36770 D19 0.79020 -0.00004 0.00015 0.00091 0.00106 0.79126 D20 2.81570 -0.00007 0.00035 0.00017 0.00049 2.81619 D21 2.88957 -0.00002 0.00014 0.00082 0.00099 2.89055 D22 -1.23529 0.00000 -0.00004 0.00165 0.00162 -1.23367 D23 0.79020 -0.00004 0.00015 0.00091 0.00106 0.79126 D24 -0.52230 0.00006 0.00087 -0.00071 0.00014 -0.52216 D25 2.69553 -0.00003 -0.00042 -0.00534 -0.00576 2.68977 D26 -2.67020 -0.00004 0.00029 -0.00154 -0.00128 -2.67148 D27 0.54763 -0.00012 -0.00099 -0.00616 -0.00718 0.54045 D28 1.59041 -0.00008 0.00073 -0.00261 -0.00186 1.58855 D29 -1.47494 -0.00017 -0.00055 -0.00723 -0.00776 -1.48270 D30 0.03667 -0.00003 -0.00263 0.00150 -0.00112 0.03555 D31 -3.08168 -0.00006 -0.00048 -0.00399 -0.00447 -3.08615 D32 3.10071 0.00001 -0.00144 0.00611 0.00467 3.10538 D33 -0.01764 -0.00002 0.00071 0.00062 0.00132 -0.01632 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.007316 0.001800 NO RMS Displacement 0.002581 0.001200 NO Predicted change in Energy=-7.158510D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252436 0.724158 -0.117021 2 6 0 0.105651 1.423591 -0.092190 3 6 0 -1.204058 0.736574 0.223613 4 6 0 -1.203889 -0.736849 -0.223619 5 6 0 0.105976 -1.423567 0.092190 6 6 0 1.252601 -0.723872 0.117026 7 1 0 2.202710 1.223402 -0.292992 8 1 0 0.109511 2.502397 -0.232498 9 1 0 -1.372519 0.791479 1.312708 10 1 0 -2.044653 -1.267293 0.238525 11 1 0 0.110082 -2.502372 0.232497 12 1 0 2.202989 -1.222899 0.293001 13 1 0 -1.372333 -0.791793 -1.312715 14 1 0 -2.044941 1.266826 -0.238534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343480 0.000000 3 C 2.480030 1.512304 0.000000 4 C 2.859971 2.529758 1.539803 0.000000 5 C 2.443535 2.853122 2.529758 1.512304 0.000000 6 C 1.466822 2.443534 2.859971 2.480030 1.343480 7 H 1.087765 2.116141 3.479936 3.930944 3.398692 8 H 2.117013 1.087898 2.247584 3.495399 3.939369 9 H 2.989824 2.135016 1.103413 2.173597 2.929512 10 H 3.868214 3.460352 2.173086 1.096281 2.161259 11 H 3.440585 3.939369 3.495399 2.247584 1.087898 12 H 2.205153 3.398692 3.930944 3.479936 2.116141 13 H 3.258405 2.929513 2.173598 1.103413 2.135016 14 H 3.343942 2.161259 1.096281 2.173087 3.460353 6 7 8 9 10 6 C 0.000000 7 H 2.205153 0.000000 8 H 3.440586 2.453766 0.000000 9 H 3.258404 3.942981 2.740678 0.000000 10 H 3.343942 4.952390 4.367247 2.417472 0.000000 11 H 2.117013 4.305418 5.026324 3.770201 2.483614 12 H 1.087765 2.515507 4.305418 4.228685 4.248223 13 H 2.989825 4.228686 3.770201 3.065876 1.756263 14 H 3.868215 4.248223 2.483614 1.756263 2.578632 11 12 13 14 11 H 0.000000 12 H 2.453766 0.000000 13 H 2.740678 3.942982 0.000000 14 H 4.367247 4.952390 2.417473 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260629 0.726156 0.102899 2 6 0 -0.113925 1.425105 0.064444 3 6 0 1.195863 0.732217 -0.237924 4 6 0 1.195864 -0.732215 0.237924 5 6 0 -0.113923 -1.425105 -0.064444 6 6 0 -1.260628 -0.726158 -0.102899 7 1 0 -2.210961 1.228623 0.269117 8 1 0 -0.117909 2.506438 0.183713 9 1 0 1.364315 0.765918 -1.327882 10 1 0 2.036688 -1.271463 -0.213805 11 1 0 -0.117905 -2.506438 -0.183712 12 1 0 -2.210959 -1.228627 -0.269117 13 1 0 1.364317 -0.765916 1.327882 14 1 0 2.036686 1.271467 0.213805 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546025 5.0394655 2.6722233 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 218.5393600165 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15cyclohexadiene_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000164 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) = -233.418910108 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 -0.000162146 0.000290592 -0.000132870 2 6 0.000188681 -0.000104998 0.000034658 3 6 0.000104710 -0.000004803 -0.000040015 4 6 0.000104708 0.000004805 0.000040093 5 6 0.000188763 0.000105095 -0.000034747 6 6 -0.000162210 -0.000290691 0.000132849 7 1 0.000051786 -0.000110831 -0.000009785 8 1 -0.000148650 -0.000003039 0.000011353 9 1 -0.000015968 0.000015147 0.000132724 10 1 -0.000018410 -0.000077632 0.000017014 11 1 -0.000148667 0.000003017 -0.000011320 12 1 0.000051751 0.000110857 0.000009802 13 1 -0.000015934 -0.000015142 -0.000132728 14 1 -0.000018414 0.000077622 -0.000017027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290691 RMS 0.000109311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151129 RMS 0.000064073 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=-7.16D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 1.3445D+00 7.2788D-02 Trust test= 1.63D+00 RLast= 2.43D-02 DXMaxT set to 7.99D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01330 0.01633 0.01980 Eigenvalues --- 0.02215 0.02345 0.03810 0.04205 0.05462 Eigenvalues --- 0.06006 0.09205 0.09330 0.09682 0.12029 Eigenvalues --- 0.12770 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20955 0.21999 0.28081 0.30977 0.31628 Eigenvalues --- 0.32384 0.32411 0.32888 0.33340 0.35140 Eigenvalues --- 0.35141 0.35178 0.35215 0.37297 0.53660 Eigenvalues --- 0.56024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.21526398D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13380 0.02058 -0.33241 0.17802 Iteration 1 RMS(Cart)= 0.00224293 RMS(Int)= 0.00002022 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00002009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R2 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R3 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R4 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R5 2.05583 0.00000 0.00003 -0.00007 -0.00003 2.05579 R6 2.90981 0.00005 0.00008 -0.00020 -0.00010 2.90971 R7 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R8 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R9 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R10 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R11 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R12 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R13 2.05583 0.00000 0.00003 -0.00007 -0.00003 2.05579 R14 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 A1 2.10725 -0.00001 -0.00018 -0.00014 -0.00032 2.10693 A2 2.10569 0.00013 0.00085 0.00041 0.00126 2.10695 A3 2.07008 -0.00012 -0.00068 -0.00026 -0.00095 2.06913 A4 2.10203 0.00000 -0.00041 0.00000 -0.00036 2.10166 A5 2.10697 0.00015 0.00130 0.00015 0.00143 2.10840 A6 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A7 1.95406 -0.00001 -0.00041 -0.00036 -0.00069 1.95337 A8 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A9 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A10 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A11 1.91822 0.00004 0.00074 -0.00017 0.00053 1.91875 A12 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A13 1.95406 -0.00001 -0.00041 -0.00036 -0.00069 1.95337 A14 1.91822 0.00004 0.00074 -0.00017 0.00053 1.91875 A15 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A16 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A17 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A18 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A19 2.10203 0.00000 -0.00041 0.00000 -0.00036 2.10166 A20 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A21 2.10697 0.00015 0.00130 0.00015 0.00143 2.10840 A22 2.10725 -0.00001 -0.00018 -0.00014 -0.00032 2.10693 A23 2.07008 -0.00012 -0.00069 -0.00026 -0.00095 2.06913 A24 2.10569 0.00013 0.00085 0.00041 0.00126 2.10695 D1 0.03555 -0.00003 -0.00170 -0.00005 -0.00175 0.03379 D2 3.10538 -0.00003 -0.00022 0.00000 -0.00022 3.10516 D3 -3.08615 0.00000 -0.00081 -0.00027 -0.00108 -3.08723 D4 -0.01632 0.00000 0.00067 -0.00021 0.00046 -0.01586 D5 0.23634 0.00007 0.00319 0.00063 0.00383 0.24017 D6 -2.92475 0.00004 0.00235 0.00085 0.00320 -2.92155 D7 -2.92475 0.00004 0.00235 0.00085 0.00320 -2.92155 D8 0.19734 0.00001 0.00150 0.00107 0.00256 0.19991 D9 -0.52216 -0.00001 -0.00090 -0.00100 -0.00190 -0.52406 D10 1.58855 0.00001 -0.00161 -0.00039 -0.00199 1.58655 D11 -2.67148 -0.00002 -0.00144 -0.00036 -0.00181 -2.67329 D12 2.68977 -0.00002 -0.00243 -0.00107 -0.00350 2.68627 D13 -1.48271 0.00000 -0.00315 -0.00046 -0.00360 -1.48630 D14 0.54045 -0.00003 -0.00297 -0.00043 -0.00341 0.53704 D15 0.73159 0.00005 0.00232 0.00138 0.00371 0.73530 D16 2.89055 0.00001 0.00238 0.00072 0.00311 2.89366 D17 -1.36770 0.00003 0.00267 0.00091 0.00358 -1.36413 D18 -1.36770 0.00003 0.00267 0.00091 0.00358 -1.36413 D19 0.79126 -0.00001 0.00273 0.00025 0.00298 0.79424 D20 2.81619 0.00001 0.00302 0.00044 0.00344 2.81963 D21 2.89055 0.00001 0.00238 0.00072 0.00311 2.89366 D22 -1.23367 -0.00003 0.00244 0.00006 0.00251 -1.23116 D23 0.79126 -0.00001 0.00273 0.00025 0.00298 0.79424 D24 -0.52216 -0.00001 -0.00090 -0.00100 -0.00190 -0.52406 D25 2.68977 -0.00002 -0.00243 -0.00107 -0.00351 2.68627 D26 -2.67148 -0.00002 -0.00144 -0.00036 -0.00181 -2.67329 D27 0.54045 -0.00003 -0.00297 -0.00043 -0.00341 0.53704 D28 1.58855 0.00001 -0.00161 -0.00039 -0.00200 1.58655 D29 -1.48270 0.00000 -0.00315 -0.00046 -0.00360 -1.48630 D30 0.03555 -0.00003 -0.00170 -0.00005 -0.00175 0.03379 D31 -3.08615 0.00000 -0.00081 -0.00027 -0.00108 -3.08723 D32 3.10538 -0.00003 -0.00022 0.00000 -0.00022 3.10516 D33 -0.01632 0.00000 0.00067 -0.00021 0.00046 -0.01586 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006492 0.001800 NO RMS Displacement 0.002244 0.001200 NO Predicted change in Energy=-1.707228D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252087 0.724082 -0.118302 2 6 0 0.105459 1.423491 -0.092437 3 6 0 -1.203573 0.736159 0.224886 4 6 0 -1.203404 -0.736434 -0.224892 5 6 0 0.105783 -1.423467 0.092437 6 6 0 1.252252 -0.723795 0.118307 7 1 0 2.202728 1.221914 -0.296244 8 1 0 0.107511 2.502089 -0.234231 9 1 0 -1.370308 0.789143 1.314633 10 1 0 -2.044825 -1.267906 0.235090 11 1 0 0.108082 -2.502064 0.234231 12 1 0 2.203006 -1.221411 0.296253 13 1 0 -1.370122 -0.789456 -1.314639 14 1 0 -2.045114 1.267439 -0.235099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343354 0.000000 3 C 2.479555 1.512178 0.000000 4 C 2.859004 2.529020 1.539750 0.000000 5 C 2.443437 2.852954 2.529020 1.512178 0.000000 6 C 1.467083 2.443437 2.859004 2.479555 1.343354 7 H 1.087759 2.116769 3.480004 3.929626 3.397983 8 H 2.117735 1.087880 2.246828 3.493796 3.939124 9 H 2.989061 2.135446 1.103701 2.173793 2.927157 10 H 3.868143 3.460435 2.173496 1.096373 2.160941 11 H 3.441081 3.939124 3.493796 2.246828 1.087880 12 H 2.204777 3.397983 3.929626 3.480004 2.116769 13 H 3.255457 2.927157 2.173793 1.103701 2.135446 14 H 3.343712 2.160941 1.096373 2.173496 3.460435 6 7 8 9 10 6 C 0.000000 7 H 2.204777 0.000000 8 H 3.441082 2.456141 0.000000 9 H 3.255457 3.943197 2.741735 0.000000 10 H 3.343712 4.952093 4.366425 2.419057 0.000000 11 H 2.117735 4.305457 5.026032 3.766291 2.481563 12 H 1.087759 2.514138 4.305457 4.224689 4.248526 13 H 2.989062 4.224689 3.766291 3.066765 1.756644 14 H 3.868143 4.248526 2.481563 1.756644 2.578575 11 12 13 14 11 H 0.000000 12 H 2.456141 0.000000 13 H 2.741734 3.943197 0.000000 14 H 4.366425 4.952093 2.419057 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260293 0.726137 0.103956 2 6 0 -0.113745 1.425029 0.064251 3 6 0 1.195365 0.731703 -0.239415 4 6 0 1.195366 -0.731702 0.239415 5 6 0 -0.113744 -1.425029 -0.064251 6 6 0 -1.260292 -0.726138 -0.103956 7 1 0 -2.210991 1.227284 0.272017 8 1 0 -0.115921 2.506221 0.184674 9 1 0 1.362091 0.763132 -1.329997 10 1 0 2.036847 -1.272075 -0.209964 11 1 0 -0.115918 -2.506221 -0.184674 12 1 0 -2.210990 -1.227286 -0.272017 13 1 0 1.362092 -0.763131 1.329997 14 1 0 2.036846 1.272077 0.209964 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548305 5.0408624 2.6736313 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 218.5575191565 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15cyclohexadiene_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000133 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 -0.000030017 0.000091930 -0.000009846 2 6 0.000053503 0.000003508 -0.000023652 3 6 -0.000044835 -0.000043780 0.000053298 4 6 -0.000044842 0.000043768 -0.000053304 5 6 0.000053468 -0.000003526 0.000023654 6 6 -0.000029973 -0.000091915 0.000009844 7 1 0.000004130 -0.000007453 -0.000002046 8 1 -0.000000059 0.000007486 0.000005754 9 1 0.000010261 -0.000001123 -0.000033801 10 1 0.000007017 -0.000006429 -0.000005824 11 1 -0.000000063 -0.000007482 -0.000005748 12 1 0.000004131 0.000007458 0.000002042 13 1 0.000010263 0.000001137 0.000033807 14 1 0.000007016 0.000006420 0.000005822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091930 RMS 0.000031763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070593 RMS 0.000013976 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= -1.70D-06 DEPred=-1.71D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 1.3445D+00 4.7967D-02 Trust test= 9.95D-01 RLast= 1.60D-02 DXMaxT set to 7.99D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01335 0.01634 0.01975 Eigenvalues --- 0.02230 0.02346 0.03814 0.04226 0.05462 Eigenvalues --- 0.05997 0.09006 0.09324 0.09582 0.12025 Eigenvalues --- 0.12288 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20942 0.21999 0.28063 0.30974 0.31660 Eigenvalues --- 0.32384 0.32888 0.32979 0.33236 0.35139 Eigenvalues --- 0.35140 0.35178 0.35216 0.38146 0.53656 Eigenvalues --- 0.55703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.65504221D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25458 -0.28589 0.01585 0.05117 -0.03570 Iteration 1 RMS(Cart)= 0.00076752 RMS(Int)= 0.00000651 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R2 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R3 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R4 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R5 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R6 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R7 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R8 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R9 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R10 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R11 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R12 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R13 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R14 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 A1 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A2 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A3 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A4 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A5 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A6 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A7 1.95337 0.00000 -0.00026 0.00002 -0.00027 1.95311 A8 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A9 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A10 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A11 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A12 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A13 1.95337 0.00000 -0.00026 0.00002 -0.00027 1.95311 A14 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A15 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A16 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A17 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A18 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A19 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A20 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A21 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A22 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A23 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A24 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 D1 0.03379 0.00000 -0.00009 0.00005 -0.00004 0.03376 D2 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D3 -3.08723 0.00000 -0.00006 0.00000 -0.00006 -3.08729 D4 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D5 0.24017 0.00000 0.00067 -0.00005 0.00062 0.24079 D6 -2.92155 0.00000 0.00064 0.00001 0.00065 -2.92091 D7 -2.92155 0.00000 0.00064 0.00001 0.00065 -2.92091 D8 0.19991 0.00000 0.00061 0.00006 0.00067 0.20058 D9 -0.52406 0.00000 -0.00096 -0.00007 -0.00103 -0.52509 D10 1.58655 0.00000 -0.00100 -0.00020 -0.00119 1.58536 D11 -2.67329 -0.00001 -0.00082 -0.00023 -0.00104 -2.67434 D12 2.68627 0.00000 -0.00102 0.00007 -0.00095 2.68532 D13 -1.48630 0.00000 -0.00106 -0.00005 -0.00111 -1.48742 D14 0.53704 0.00000 -0.00088 -0.00008 -0.00096 0.53607 D15 0.73530 0.00001 0.00142 0.00011 0.00152 0.73682 D16 2.89366 0.00000 0.00129 0.00017 0.00146 2.89512 D17 -1.36413 0.00001 0.00147 0.00019 0.00166 -1.36247 D18 -1.36413 0.00001 0.00147 0.00019 0.00166 -1.36247 D19 0.79424 0.00000 0.00134 0.00025 0.00159 0.79583 D20 2.81963 0.00000 0.00152 0.00027 0.00179 2.82143 D21 2.89366 0.00000 0.00129 0.00017 0.00146 2.89512 D22 -1.23116 0.00000 0.00117 0.00023 0.00139 -1.22977 D23 0.79424 0.00000 0.00134 0.00025 0.00159 0.79583 D24 -0.52406 0.00000 -0.00096 -0.00007 -0.00103 -0.52509 D25 2.68627 0.00000 -0.00102 0.00007 -0.00095 2.68532 D26 -2.67329 -0.00001 -0.00082 -0.00023 -0.00105 -2.67434 D27 0.53704 0.00000 -0.00088 -0.00008 -0.00096 0.53607 D28 1.58655 0.00000 -0.00100 -0.00020 -0.00120 1.58536 D29 -1.48630 0.00000 -0.00106 -0.00005 -0.00111 -1.48741 D30 0.03379 0.00000 -0.00009 0.00005 -0.00004 0.03376 D31 -3.08723 0.00000 -0.00006 0.00000 -0.00006 -3.08729 D32 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D33 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002570 0.001800 NO RMS Displacement 0.000768 0.001200 YES Predicted change in Energy=-5.043260D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251937 0.724083 -0.118655 2 6 0 0.105325 1.423488 -0.092757 3 6 0 -1.203526 0.735989 0.225299 4 6 0 -1.203357 -0.736264 -0.225305 5 6 0 0.105650 -1.423463 0.092757 6 6 0 1.252101 -0.723797 0.118660 7 1 0 2.202580 1.221719 -0.297144 8 1 0 0.107237 2.502042 -0.234937 9 1 0 -1.369333 0.788276 1.315169 10 1 0 -2.045141 -1.267974 0.233730 11 1 0 0.107808 -2.502018 0.234937 12 1 0 2.202858 -1.221215 0.297152 13 1 0 -1.369148 -0.788588 -1.315175 14 1 0 -2.045429 1.267507 -0.233739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343337 0.000000 3 C 2.479464 1.512252 0.000000 4 C 2.858750 2.528783 1.539666 0.000000 5 C 2.443486 2.852989 2.528783 1.512252 0.000000 6 C 1.467200 2.443486 2.858750 2.479464 1.343337 7 H 1.087760 2.116828 3.480006 3.929283 3.397959 8 H 2.117781 1.087887 2.246967 3.493476 3.939160 9 H 2.988482 2.135502 1.103649 2.173667 2.926031 10 H 3.868227 3.460500 2.173534 1.096371 2.161007 11 H 3.441189 3.939160 3.493476 2.246967 1.087887 12 H 2.204843 3.397959 3.929283 3.480006 2.116828 13 H 3.254216 2.926031 2.173667 1.103649 2.135502 14 H 3.343826 2.161007 1.096371 2.173534 3.460500 6 7 8 9 10 6 C 0.000000 7 H 2.204843 0.000000 8 H 3.441189 2.456331 0.000000 9 H 3.254215 3.942840 2.742277 0.000000 10 H 3.343826 4.952123 4.366394 2.419584 0.000000 11 H 2.117781 4.305507 5.026072 3.764954 2.481542 12 H 1.087760 2.514182 4.305507 4.223146 4.248729 13 H 2.988483 4.223146 3.764954 3.066791 1.756668 14 H 3.868227 4.248729 2.481542 1.756668 2.578214 11 12 13 14 11 H 0.000000 12 H 2.456331 0.000000 13 H 2.742277 3.942840 0.000000 14 H 4.366394 4.952123 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 -1.260197 0.726164 0.104181 2 6 0 -0.113666 1.425044 0.064320 3 6 0 1.195264 0.731482 -0.239954 4 6 0 1.195265 -0.731481 0.239954 5 6 0 -0.113664 -1.425044 -0.064320 6 6 0 -1.260195 -0.726166 -0.104181 7 1 0 -2.210897 1.227154 0.272703 8 1 0 -0.115701 2.506222 0.184940 9 1 0 1.361063 0.762020 -1.330650 10 1 0 2.037109 -1.272152 -0.208379 11 1 0 -0.115697 -2.506222 -0.184939 12 1 0 -2.210895 -1.227157 -0.272703 13 1 0 1.361064 -0.762018 1.330650 14 1 0 2.037107 1.272155 0.208379 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547710 5.0411549 2.6739984 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 218.5609299018 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15cyclohexadiene_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 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 -0.000007771 0.000016590 -0.000001033 2 6 0.000016639 0.000000066 0.000000827 3 6 -0.000018380 -0.000010493 0.000007208 4 6 -0.000018382 0.000010490 -0.000007202 5 6 0.000016642 -0.000000070 -0.000000835 6 6 -0.000007765 -0.000016592 0.000001030 7 1 0.000001278 -0.000001987 0.000001829 8 1 0.000001314 -0.000000250 0.000003145 9 1 0.000001365 0.000002016 -0.000004204 10 1 0.000005550 0.000000653 -0.000001005 11 1 0.000001315 0.000000251 -0.000003141 12 1 0.000001279 0.000001988 -0.000001827 13 1 0.000001367 -0.000002011 0.000004204 14 1 0.000005550 -0.000000650 0.000001004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018382 RMS 0.000007529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012410 RMS 0.000003227 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= -6.48D-08 DEPred=-5.04D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.15D-03 DXMaxT set to 7.99D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01332 0.01634 0.01963 Eigenvalues --- 0.02261 0.02346 0.03815 0.04203 0.05462 Eigenvalues --- 0.06011 0.08891 0.09322 0.09411 0.12022 Eigenvalues --- 0.12092 0.15939 0.15958 0.15998 0.20503 Eigenvalues --- 0.20978 0.21999 0.28049 0.30974 0.31367 Eigenvalues --- 0.32327 0.32384 0.32888 0.33385 0.35031 Eigenvalues --- 0.35140 0.35161 0.35178 0.35450 0.53654 Eigenvalues --- 0.54555 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: 1.07390 -0.08635 0.00881 -0.00356 0.00721 Iteration 1 RMS(Cart)= 0.00021130 RMS(Int)= 0.00000113 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 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R2 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R5 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R6 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R7 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R8 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R9 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R10 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R11 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R12 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R13 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A2 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A3 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A4 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A5 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A6 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A7 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A8 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A9 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A10 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A11 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A12 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A13 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A14 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A15 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A16 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A17 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A18 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A19 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A20 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A21 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A22 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A23 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A24 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 D1 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D2 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D3 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D4 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D5 0.24079 0.00000 -0.00017 0.00002 -0.00015 0.24064 D6 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D7 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D8 0.20058 0.00000 -0.00015 0.00001 -0.00014 0.20044 D9 -0.52509 0.00000 0.00025 0.00002 0.00027 -0.52483 D10 1.58536 0.00000 0.00033 0.00002 0.00035 1.58570 D11 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D12 2.68532 0.00000 0.00029 -0.00003 0.00027 2.68558 D13 -1.48742 0.00000 0.00037 -0.00002 0.00034 -1.48707 D14 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D15 0.73682 0.00000 -0.00037 -0.00002 -0.00040 0.73643 D16 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D17 -1.36247 0.00000 -0.00043 0.00000 -0.00043 -1.36290 D18 -1.36247 0.00000 -0.00043 0.00000 -0.00043 -1.36290 D19 0.79583 0.00000 -0.00045 -0.00001 -0.00046 0.79536 D20 2.82143 0.00000 -0.00049 0.00003 -0.00046 2.82096 D21 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D22 -1.22977 0.00000 -0.00041 -0.00005 -0.00046 -1.23023 D23 0.79583 0.00000 -0.00045 -0.00001 -0.00046 0.79536 D24 -0.52509 0.00000 0.00025 0.00002 0.00027 -0.52483 D25 2.68532 0.00000 0.00029 -0.00003 0.00027 2.68558 D26 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D27 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D28 1.58536 0.00000 0.00033 0.00002 0.00035 1.58570 D29 -1.48741 0.00000 0.00037 -0.00002 0.00034 -1.48707 D30 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D31 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D32 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D33 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000697 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-3.746119D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4672 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5123 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0879 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5397 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1036 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0964 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5123 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0964 -DE/DX = 0.0 ! ! R11 R(4,13) 1.1036 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0879 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7261 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.5486 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4049 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.8079 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.6676 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.9048 -DE/DX = 0.0 ! ! A8 A(2,3,9) 108.4323 -DE/DX = 0.0 ! ! A9 A(2,3,14) 110.8645 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.5317 -DE/DX = 0.0 ! ! A11 A(4,3,14) 109.9451 -DE/DX = 0.0 ! ! A12 A(9,3,14) 105.9696 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.9451 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.5317 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.8645 -DE/DX = 0.0 ! ! A17 A(5,4,13) 108.4323 -DE/DX = 0.0 ! ! A18 A(10,4,13) 105.9696 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.4049 -DE/DX = 0.0 ! ! A20 A(4,5,11) 118.6676 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.8079 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7151 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.5486 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.7261 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.9342 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 177.9059 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -176.8888 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.917 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 13.7962 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -167.3557 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -167.3557 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 11.4924 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -30.0856 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 90.8344 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -153.2282 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 153.8574 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -85.2226 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 30.7148 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 42.2169 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 165.8781 -DE/DX = 0.0 ! ! D17 D(2,3,4,13) -78.0636 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -78.0636 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) 45.5976 -DE/DX = 0.0 ! ! D20 D(9,3,4,13) 161.6558 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 165.8781 -DE/DX = 0.0 ! ! D22 D(14,3,4,10) -70.4606 -DE/DX = 0.0 ! ! D23 D(14,3,4,13) 45.5976 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -30.0856 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 153.8574 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -153.2282 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 30.7148 -DE/DX = 0.0 ! ! D28 D(13,4,5,6) 90.8344 -DE/DX = 0.0 ! ! D29 D(13,4,5,11) -85.2226 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 1.9342 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -176.8888 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 177.9059 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251937 0.724083 -0.118655 2 6 0 0.105325 1.423488 -0.092757 3 6 0 -1.203526 0.735989 0.225299 4 6 0 -1.203357 -0.736264 -0.225305 5 6 0 0.105650 -1.423463 0.092757 6 6 0 1.252101 -0.723797 0.118660 7 1 0 2.202580 1.221719 -0.297144 8 1 0 0.107237 2.502042 -0.234937 9 1 0 -1.369333 0.788276 1.315169 10 1 0 -2.045141 -1.267974 0.233730 11 1 0 0.107808 -2.502018 0.234937 12 1 0 2.202858 -1.221215 0.297152 13 1 0 -1.369148 -0.788588 -1.315175 14 1 0 -2.045429 1.267507 -0.233739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343337 0.000000 3 C 2.479464 1.512252 0.000000 4 C 2.858750 2.528783 1.539666 0.000000 5 C 2.443486 2.852989 2.528783 1.512252 0.000000 6 C 1.467200 2.443486 2.858750 2.479464 1.343337 7 H 1.087760 2.116828 3.480006 3.929283 3.397959 8 H 2.117781 1.087887 2.246967 3.493476 3.939160 9 H 2.988482 2.135502 1.103649 2.173667 2.926031 10 H 3.868227 3.460500 2.173534 1.096371 2.161007 11 H 3.441189 3.939160 3.493476 2.246967 1.087887 12 H 2.204843 3.397959 3.929283 3.480006 2.116828 13 H 3.254216 2.926031 2.173667 1.103649 2.135502 14 H 3.343826 2.161007 1.096371 2.173534 3.460500 6 7 8 9 10 6 C 0.000000 7 H 2.204843 0.000000 8 H 3.441189 2.456331 0.000000 9 H 3.254215 3.942840 2.742277 0.000000 10 H 3.343826 4.952123 4.366394 2.419584 0.000000 11 H 2.117781 4.305507 5.026072 3.764954 2.481542 12 H 1.087760 2.514182 4.305507 4.223146 4.248729 13 H 2.988483 4.223146 3.764954 3.066791 1.756668 14 H 3.868227 4.248729 2.481542 1.756668 2.578214 11 12 13 14 11 H 0.000000 12 H 2.456331 0.000000 13 H 2.742277 3.942840 0.000000 14 H 4.366394 4.952123 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 -1.260197 0.726164 0.104181 2 6 0 -0.113666 1.425044 0.064320 3 6 0 1.195264 0.731482 -0.239954 4 6 0 1.195265 -0.731481 0.239954 5 6 0 -0.113664 -1.425044 -0.064320 6 6 0 -1.260195 -0.726166 -0.104181 7 1 0 -2.210897 1.227154 0.272703 8 1 0 -0.115701 2.506222 0.184940 9 1 0 1.361063 0.762020 -1.330650 10 1 0 2.037109 -1.272152 -0.208379 11 1 0 -0.115697 -2.506222 -0.184939 12 1 0 -2.210895 -1.227157 -0.272703 13 1 0 1.361064 -0.762018 1.330650 14 1 0 2.037107 1.272155 0.208379 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547710 5.0411549 2.6739984 ********************************************************************** 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 0.08742 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 0.48783 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 0.00112 0.00184 0.11373 0.10151 0.69262 2 2S -0.00011 0.00020 0.00516 0.00470 0.03442 3 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 4 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 5 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 6 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 7 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 8 3PY 0.00034 0.00138 0.00028 0.00033 -0.00074 9 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 10 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 11 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 12 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 13 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 14 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 15 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 16 2 C 1S 0.02271 0.02480 0.69227 0.69420 -0.11409 17 2S 0.00084 0.00113 0.03444 0.03454 -0.00615 18 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 19 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 20 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 21 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 22 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 23 3PY -0.00130 -0.00170 0.00188 0.00162 -0.00154 24 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 25 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 26 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 27 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 28 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 29 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 30 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 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 0.70174 -0.70184 -0.02280 0.02493 0.00257 47 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 48 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 49 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 50 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 51 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 52 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 53 3PY 0.00112 0.00207 -0.00003 0.00056 0.00004 54 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 55 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 56 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 57 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 58 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 59 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 60 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 61 5 C 1S 0.02271 -0.02480 0.69237 -0.69410 -0.11409 62 2S 0.00084 -0.00113 0.03444 -0.03453 -0.00615 63 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 64 2PY -0.00013 -0.00001 0.00011 -0.00011 -0.00021 65 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 66 3S 0.00313 -0.00423 -0.01049 0.01072 0.00523 67 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 68 3PY 0.00130 -0.00170 -0.00188 0.00162 0.00154 69 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 70 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 71 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 72 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 73 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 74 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 75 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 76 6 C 1S 0.00112 -0.00184 0.11375 -0.10150 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 -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 92 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 93 8 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 94 2S 0.00037 0.00020 0.00095 0.00109 0.00008 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 -0.00008 -0.00015 0.00000 0.00009 0.00002 98 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 99 11 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 100 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 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 -0.00006 -0.00022 -0.00025 0.00008 0.00000 104 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 105 14 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 106 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.69476 -0.09472 0.10589 -0.07315 0.07804 2 2S 0.03505 0.18077 -0.20690 0.14546 -0.15889 3 2PX 0.00018 0.05350 0.00091 0.06342 -0.00987 4 2PY -0.00030 -0.02014 0.03760 0.08558 -0.09619 5 2PZ -0.00005 -0.00799 0.00638 0.00081 -0.01615 6 3S -0.01718 0.11809 -0.15157 0.09249 -0.11541 7 3PX -0.00370 0.00463 0.00865 -0.01138 0.02713 8 3PY 0.00300 -0.00393 0.00713 0.02163 -0.03018 9 3PZ 0.00070 -0.00060 0.00036 0.00231 -0.00820 10 4XX -0.00623 0.00269 0.00132 0.00646 -0.00334 11 4YY -0.00607 0.00294 -0.00518 -0.00708 0.00683 12 4ZZ -0.00651 -0.01015 0.01031 -0.00654 0.00636 13 4XY 0.00015 0.00048 0.00095 0.00506 0.00048 14 4XZ 0.00001 -0.00140 0.00130 -0.00131 0.00073 15 4YZ 0.00008 0.00181 -0.00267 -0.00033 0.00010 16 2 C 1S -0.10186 -0.09271 0.01519 -0.12679 0.01449 17 2S -0.00550 0.17663 -0.02993 0.24689 -0.02807 18 2PX 0.00015 -0.01119 0.10978 -0.02206 0.16967 19 2PY 0.00014 -0.05461 0.01063 -0.02039 0.00572 20 2PZ -0.00001 -0.00629 -0.01062 -0.00578 -0.03167 21 3S 0.00799 0.11312 -0.02380 0.19779 -0.04087 22 3PX -0.00095 0.00119 0.01982 0.00003 0.04194 23 3PY -0.00296 -0.00356 0.00227 0.00034 0.00748 24 3PZ -0.00020 -0.00043 -0.00185 -0.00085 -0.00809 25 4XX 0.00065 0.00303 0.00194 0.00255 0.00213 26 4YY 0.00076 0.00222 -0.00019 0.00092 -0.00025 27 4ZZ 0.00087 -0.00972 0.00191 -0.01192 0.00209 28 4XY -0.00005 0.00075 -0.00968 0.00131 -0.00816 29 4XZ 0.00003 -0.00183 -0.00154 -0.00233 -0.00231 30 4YZ -0.00001 0.00156 0.00077 0.00205 0.00182 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 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0.00000 0.00011 0.00001 0.00048 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 0.00012 0.00035 0.00004 -0.00001 99 11 H 1S 0.00000 -0.00024 -0.00025 -0.00054 0.00000 100 2S 0.00023 -0.00324 -0.00254 -0.00776 -0.00004 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 -0.00001 104 2S 0.00000 0.00007 0.00024 0.00000 -0.00082 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00002 0.00001 0.00000 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 -0.00422 0.00042 -0.00299 -0.00017 0.00000 92 2S -0.01627 0.00060 -0.01160 -0.00075 0.00017 93 8 H 1S 0.00008 -0.00004 0.00027 0.00000 0.00000 94 2S 0.00123 -0.00036 0.00324 0.00005 -0.00001 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 0.00010 0.00004 -0.00001 0.00000 98 2S 0.00092 0.00124 0.00040 -0.00010 -0.00002 99 11 H 1S -0.00315 -0.00047 -0.00079 0.00000 -0.00003 100 2S -0.00960 -0.00217 -0.00606 -0.00003 -0.00068 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 -0.00011 -0.00015 0.00000 -0.00076 0.00000 104 2S -0.00055 0.00001 -0.00001 -0.00523 -0.00003 105 14 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 106 2S 0.00029 0.00038 0.00011 -0.00005 0.00000 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 0.00001 0.00000 0.00005 0.00000 0.00000 92 2S -0.00025 0.00007 0.00030 0.00001 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00011 0.00000 0.00006 0.00000 0.00000 100 2S 0.00110 0.00009 0.00016 0.00000 0.00000 101 12 H 1S -0.00096 -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 0.00001 0.00000 -0.00002 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21739 92 2S 0.11592 0.16574 93 8 H 1S -0.00002 -0.00103 0.21637 94 2S -0.00114 -0.00584 0.11352 0.15729 95 9 H 1S 0.00000 -0.00001 0.00000 0.00020 0.21337 96 2S 0.00000 -0.00017 0.00021 0.00213 0.11382 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 98 2S 0.00000 0.00001 0.00000 -0.00014 -0.00090 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00016 0.00000 0.00001 0.00000 101 12 H 1S -0.00001 -0.00068 0.00000 0.00000 0.00000 102 2S -0.00068 -0.00373 0.00000 -0.00016 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00000 0.00003 0.00047 105 14 H 1S 0.00000 0.00000 -0.00001 -0.00064 -0.00046 106 2S 0.00000 -0.00014 -0.00067 -0.00284 -0.00741 96 97 98 99 100 96 2S 0.16548 97 10 H 1S -0.00118 0.21525 98 2S -0.00487 0.11367 0.15703 99 11 H 1S 0.00000 -0.00001 -0.00067 0.21637 100 2S 0.00003 -0.00064 -0.00284 0.11352 0.15729 101 12 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00114 102 2S 0.00001 0.00000 -0.00014 -0.00103 -0.00584 103 13 H 1S 0.00047 -0.00046 -0.00741 0.00000 0.00020 104 2S 0.00576 -0.00766 -0.02222 0.00021 0.00213 105 14 H 1S -0.00766 0.00000 -0.00005 0.00000 0.00000 106 2S -0.02222 -0.00005 0.00002 0.00000 -0.00014 101 102 103 104 105 101 12 H 1S 0.21739 102 2S 0.11592 0.16574 103 13 H 1S 0.00000 -0.00001 0.21337 104 2S 0.00000 -0.00017 0.11382 0.16548 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00118 0.21525 106 2S 0.00000 0.00001 -0.00090 -0.00487 0.11367 106 106 2S 0.15703 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75978 4 2PY 0.73306 5 2PZ 0.57774 6 3S 0.50231 7 3PX 0.20188 8 3PY 0.20061 9 3PZ 0.43060 10 4XX 0.01005 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01195 14 4XZ 0.00384 15 4YZ 0.00534 16 2 C 1S 1.99186 17 2S 0.70786 18 2PX 0.74277 19 2PY 0.73833 20 2PZ 0.56638 21 3S 0.53291 22 3PX 0.18346 23 3PY 0.23508 24 3PZ 0.41582 25 4XX 0.00014 26 4YY 0.01411 27 4ZZ -0.02353 28 4XY 0.00951 29 4XZ 0.00646 30 4YZ 0.00195 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 1.99208 47 2S 0.68029 48 2PX 0.70624 49 2PY 0.69363 50 2PZ 0.71189 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25606 54 3PZ 0.33246 55 4XX 0.00163 56 4YY -0.00285 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00561 60 4YZ 0.00492 61 5 C 1S 1.99186 62 2S 0.70786 63 2PX 0.74277 64 2PY 0.73833 65 2PZ 0.56638 66 3S 0.53291 67 3PX 0.18346 68 3PY 0.23508 69 3PZ 0.41582 70 4XX 0.00014 71 4YY 0.01411 72 4ZZ -0.02353 73 4XY 0.00951 74 4XZ 0.00646 75 4YZ 0.00195 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 0.53343 92 2S 0.34384 93 8 H 1S 0.53225 94 2S 0.34174 95 9 H 1S 0.52574 96 2S 0.32476 97 10 H 1S 0.53050 98 2S 0.32998 99 11 H 1S 0.53225 100 2S 0.34174 101 12 H 1S 0.53343 102 2S 0.34384 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.53050 106 2S 0.32998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.665112 -0.035436 -0.027372 -0.032211 0.435981 2 C 0.665112 4.934231 0.371965 -0.028050 -0.039849 -0.032211 3 C -0.035436 0.371965 5.031065 0.372943 -0.028050 -0.027372 4 C -0.027372 -0.028050 0.372943 5.031065 0.371965 -0.035436 5 C -0.032211 -0.039849 -0.028050 0.371965 4.934231 0.665112 6 C 0.435981 -0.032211 -0.027372 -0.035436 0.665112 4.826546 7 H 0.361585 -0.050021 0.006482 -0.000093 0.005827 -0.047882 8 H -0.035830 0.361438 -0.051529 0.003777 0.000278 0.005068 9 H -0.007369 -0.041263 0.359874 -0.036899 0.001472 0.003809 10 H 0.000777 0.003799 -0.032908 0.364904 -0.029602 0.003142 11 H 0.005068 0.000278 0.003777 -0.051529 0.361438 -0.035830 12 H -0.047882 0.005827 -0.000093 0.006482 -0.050021 0.361585 13 H 0.003809 0.001472 -0.036899 0.359874 -0.041263 -0.007369 14 H 0.003142 -0.029602 0.364904 -0.032908 0.003799 0.000777 7 8 9 10 11 12 1 C 0.361585 -0.035830 -0.007369 0.000777 0.005068 -0.047882 2 C -0.050021 0.361438 -0.041263 0.003799 0.000278 0.005827 3 C 0.006482 -0.051529 0.359874 -0.032908 0.003777 -0.000093 4 C -0.000093 0.003777 -0.036899 0.364904 -0.051529 0.006482 5 C 0.005827 0.000278 0.001472 -0.029602 0.361438 -0.050021 6 C -0.047882 0.005068 0.003809 0.003142 -0.035830 0.361585 7 H 0.614979 -0.008026 -0.000178 0.000009 -0.000167 -0.005102 8 H -0.008026 0.600692 0.002542 -0.000140 0.000013 -0.000167 9 H -0.000178 0.002542 0.606489 -0.006978 0.000035 0.000007 10 H 0.000009 -0.000140 -0.006978 0.599606 -0.004162 -0.000148 11 H -0.000167 0.000013 0.000035 -0.004162 0.600692 -0.008026 12 H -0.005102 -0.000167 0.000007 -0.000148 -0.008026 0.614979 13 H 0.000007 0.000035 0.006698 -0.037742 0.002542 -0.000178 14 H -0.000148 -0.004162 -0.037742 -0.000081 -0.000140 0.000009 13 14 1 C 0.003809 0.003142 2 C 0.001472 -0.029602 3 C -0.036899 0.364904 4 C 0.359874 -0.032908 5 C -0.041263 0.003799 6 C -0.007369 0.000777 7 H 0.000007 -0.000148 8 H 0.000035 -0.004162 9 H 0.006698 -0.037742 10 H -0.037742 -0.000081 11 H 0.002542 -0.000140 12 H -0.000178 0.000009 13 H 0.606489 -0.006978 14 H -0.006978 0.599606 Mulliken charges: 1 1 C -0.115919 2 C -0.123125 3 C -0.298724 4 C -0.298724 5 C -0.123125 6 C -0.115919 7 H 0.122730 8 H 0.126011 9 H 0.149503 10 H 0.139525 11 H 0.126011 12 H 0.122729 13 H 0.149503 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.002886 3 C -0.009696 4 C -0.009696 5 C 0.002886 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= 2.185609299018D+02 E-N=-9.769113027897D+02 KE= 2.310703019515D+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 1.264765 25 V 0.097600 0.948798 26 V 0.139795 0.930360 27 V 0.141214 1.058671 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208532 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 0.269876 1.467272 36 V 0.342131 1.413706 37 V 0.408896 1.816894 38 V 0.482374 1.628606 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 2.225639 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561523 48 V 0.648332 1.998515 49 V 0.661960 2.269029 50 V 0.724546 2.229230 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671700 55 V 0.851674 2.756100 56 V 0.865269 2.638507 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524905 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506159 63 V 1.063318 2.192685 64 V 1.066504 2.232263 65 V 1.086372 2.133934 66 V 1.166673 2.259555 67 V 1.250755 2.325893 68 V 1.345361 2.443750 69 V 1.385946 2.442058 70 V 1.410979 2.481268 71 V 1.508579 2.637382 72 V 1.517437 2.712555 73 V 1.578982 2.734066 74 V 1.598498 2.740594 75 V 1.703701 2.741709 76 V 1.727591 3.076560 77 V 1.852887 3.098458 78 V 1.861001 3.120667 79 V 1.902087 3.181700 80 V 1.933572 3.448198 81 V 1.943595 3.337605 82 V 2.007152 3.402463 83 V 2.036411 3.319204 84 V 2.054975 3.426341 85 V 2.181406 3.483693 86 V 2.187770 3.600059 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327947 3.649376 90 V 2.383352 3.764997 91 V 2.389472 3.743273 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 4.302159 97 V 2.691860 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902444 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= 2.310703019515D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d)|C6H8|XLT15|06-Feb- 2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=g rid=ultrafine pop=full gfprint||Title Card Required||0,1|C,1.251936577 ,0.7240832427,-0.1186549152|C,0.1053253565,1.4234877593,-0.0927573115| C,-1.2035260718,0.7359888308,0.2252994975|C,-1.2033569389,-0.736263622 3,-0.2253052626|C,0.1056501641,-1.4234634654,0.0927571927|C,1.25210144 42,-0.7237969954,0.1186598546|H,2.2025801452,1.2217185502,-0.297143500 6|H,0.1072368904,2.5020423044,-0.2349372243|H,-1.3693334179,0.78827565 04,1.3151687026|H,-2.0451405926,-1.2679736455,0.2337301139|H,0.1078075 256,-2.502017574,0.2349369129|H,2.2028579005,-1.2212151325,0.297152491 7|H,-1.369147732,-0.7885884423,-1.315175162|H,-2.0454292503,1.26750653 96,-0.2337393898||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|R MSD=2.581e-009|RMSF=7.529e-006|Dipole=-0.1485158,-0.000017,-0.0000004| Quadrupole=1.1522423,0.8934964,-2.0457387,0.0000304,0.0000477,-0.35724 87|PG=C01 [X(C6H8)]||@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 3 minutes 32.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 10:53:13 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15cyclohexadiene_dpt2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.251936577,0.7240832427,-0.1186549152 C,0,0.1053253565,1.4234877593,-0.0927573115 C,0,-1.2035260718,0.7359888308,0.2252994975 C,0,-1.2033569389,-0.7362636223,-0.2253052626 C,0,0.1056501641,-1.4234634654,0.0927571927 C,0,1.2521014442,-0.7237969954,0.1186598546 H,0,2.2025801452,1.2217185502,-0.2971435006 H,0,0.1072368904,2.5020423044,-0.2349372243 H,0,-1.3693334179,0.7882756504,1.3151687026 H,0,-2.0451405926,-1.2679736455,0.2337301139 H,0,0.1078075256,-2.502017574,0.2349369129 H,0,2.2028579005,-1.2212151325,0.2971524917 H,0,-1.369147732,-0.7885884423,-1.315175162 H,0,-2.0454292503,1.2675065396,-0.2337393898 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4672 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5123 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0879 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5397 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1036 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0964 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5123 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.1036 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3433 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0879 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7151 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.7261 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.5486 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.4049 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.8079 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 118.6676 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 111.9048 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 108.4323 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 110.8645 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 109.5317 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 109.9451 calculate D2E/DX2 analytically ! ! A12 A(9,3,14) 105.9696 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.9048 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.9451 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 109.5317 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.8645 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 108.4323 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 105.9696 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.4049 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 118.6676 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 120.8079 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.7151 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 118.5486 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.7261 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.9342 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 177.9059 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -176.8888 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.917 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 13.7962 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -167.3557 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -167.3557 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 11.4924 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -30.0856 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 90.8344 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,14) -153.2282 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,4) 153.8574 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,9) -85.2226 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,14) 30.7148 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 42.2169 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 165.8781 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,13) -78.0636 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,5) -78.0636 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,10) 45.5976 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,13) 161.6558 calculate D2E/DX2 analytically ! ! D21 D(14,3,4,5) 165.8781 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,10) -70.4606 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,13) 45.5976 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) -30.0856 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,11) 153.8574 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,6) -153.2282 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,11) 30.7148 calculate D2E/DX2 analytically ! ! D28 D(13,4,5,6) 90.8344 calculate D2E/DX2 analytically ! ! D29 D(13,4,5,11) -85.2226 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) 1.9342 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) -176.8888 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 177.9059 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -0.917 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251937 0.724083 -0.118655 2 6 0 0.105325 1.423488 -0.092757 3 6 0 -1.203526 0.735989 0.225299 4 6 0 -1.203357 -0.736264 -0.225305 5 6 0 0.105650 -1.423463 0.092757 6 6 0 1.252101 -0.723797 0.118660 7 1 0 2.202580 1.221719 -0.297144 8 1 0 0.107237 2.502042 -0.234937 9 1 0 -1.369333 0.788276 1.315169 10 1 0 -2.045141 -1.267974 0.233730 11 1 0 0.107808 -2.502018 0.234937 12 1 0 2.202858 -1.221215 0.297152 13 1 0 -1.369148 -0.788588 -1.315175 14 1 0 -2.045429 1.267507 -0.233739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343337 0.000000 3 C 2.479464 1.512252 0.000000 4 C 2.858750 2.528783 1.539666 0.000000 5 C 2.443486 2.852989 2.528783 1.512252 0.000000 6 C 1.467200 2.443486 2.858750 2.479464 1.343337 7 H 1.087760 2.116828 3.480006 3.929283 3.397959 8 H 2.117781 1.087887 2.246967 3.493476 3.939160 9 H 2.988482 2.135502 1.103649 2.173667 2.926031 10 H 3.868227 3.460500 2.173534 1.096371 2.161007 11 H 3.441189 3.939160 3.493476 2.246967 1.087887 12 H 2.204843 3.397959 3.929283 3.480006 2.116828 13 H 3.254216 2.926031 2.173667 1.103649 2.135502 14 H 3.343826 2.161007 1.096371 2.173534 3.460500 6 7 8 9 10 6 C 0.000000 7 H 2.204843 0.000000 8 H 3.441189 2.456331 0.000000 9 H 3.254215 3.942840 2.742277 0.000000 10 H 3.343826 4.952123 4.366394 2.419584 0.000000 11 H 2.117781 4.305507 5.026072 3.764954 2.481542 12 H 1.087760 2.514182 4.305507 4.223146 4.248729 13 H 2.988483 4.223146 3.764954 3.066791 1.756668 14 H 3.868227 4.248729 2.481542 1.756668 2.578214 11 12 13 14 11 H 0.000000 12 H 2.456331 0.000000 13 H 2.742277 3.942840 0.000000 14 H 4.366394 4.952123 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 -1.260197 0.726164 0.104181 2 6 0 -0.113666 1.425044 0.064320 3 6 0 1.195264 0.731482 -0.239954 4 6 0 1.195265 -0.731481 0.239954 5 6 0 -0.113664 -1.425044 -0.064320 6 6 0 -1.260195 -0.726166 -0.104181 7 1 0 -2.210897 1.227154 0.272703 8 1 0 -0.115701 2.506222 0.184940 9 1 0 1.361063 0.762020 -1.330650 10 1 0 2.037109 -1.272152 -0.208379 11 1 0 -0.115697 -2.506222 -0.184939 12 1 0 -2.210895 -1.227157 -0.272703 13 1 0 1.361064 -0.762018 1.330650 14 1 0 2.037107 1.272155 0.208379 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547710 5.0411549 2.6739984 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.381426286192 1.372250685387 0.196873391908 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.381426286192 1.372250685387 0.196873391908 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.381426286192 1.372250685387 0.196873391908 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.381426286192 1.372250685387 0.196873391908 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.214797198476 2.692942239528 0.121547923567 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.214797198476 2.692942239528 0.121547923567 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.214797198476 2.692942239528 0.121547923567 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.214797198476 2.692942239528 0.121547923567 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.258721629126 1.382301515942 -0.453446530228 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 2.258721629126 1.382301515942 -0.453446530228 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 2.258721629126 1.382301515942 -0.453446530228 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.258721629126 1.382301515942 -0.453446530228 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.258723771350 -1.382298136215 0.453446515216 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.258723771350 -1.382298136215 0.453446515216 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.258723771350 -1.382298136215 0.453446515216 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.258723771350 -1.382298136215 0.453446515216 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -0.214793112032 -2.692942528280 -0.121547859018 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -0.214793112032 -2.692942528280 -0.121547859018 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -0.214793112032 -2.692942528280 -0.121547859018 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -0.214793112032 -2.692942528280 -0.121547859018 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.381424184412 -1.372254238169 -0.196873469159 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 -2.381424184412 -1.372254238169 -0.196873469159 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 -2.381424184412 -1.372254238169 -0.196873469159 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.381424184412 -1.372254238169 -0.196873469159 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.177989675901 2.318985023839 0.515334596266 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.177989675901 2.318985023839 0.515334596266 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.218643263417 4.736072280944 0.349485230478 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.218643263417 4.736072280944 0.349485230478 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.572036295495 1.440008478956 -2.514564376909 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 2.572036295495 1.440008478956 -2.514564376909 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 3.849577997584 -2.404019255709 -0.393779189323 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 3.849577997584 -2.404019255709 -0.393779189323 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.218636145147 -4.736072621302 -0.349484784261 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.218636145147 -4.736072621302 -0.349484784261 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -4.177986133355 -2.318991354368 -0.515334520335 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 -4.177986133355 -2.318991354368 -0.515334520335 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.572038778391 -1.440004854409 2.514564316755 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.572038778391 -1.440004854409 2.514564316755 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.849574430159 2.404025072892 0.393778893613 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.849574430159 2.404025072892 0.393778893613 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 218.5609299018 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15cyclohexadiene_dpt2.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. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.14D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08742 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 0.00112 0.00184 0.11373 0.10151 0.69262 2 2S -0.00011 0.00020 0.00516 0.00470 0.03442 3 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 4 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 5 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 6 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 7 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 8 3PY 0.00034 0.00138 0.00028 0.00033 -0.00074 9 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 10 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 11 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 12 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 13 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 14 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 15 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 16 2 C 1S 0.02271 0.02480 0.69227 0.69420 -0.11409 17 2S 0.00084 0.00113 0.03444 0.03454 -0.00615 18 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 19 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 20 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 21 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 22 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 23 3PY -0.00130 -0.00170 0.00188 0.00162 -0.00154 24 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 25 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 26 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 27 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 28 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 29 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 30 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 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 0.70174 -0.70184 -0.02280 0.02493 0.00257 47 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 48 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 49 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 50 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 51 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 52 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 53 3PY 0.00112 0.00207 -0.00003 0.00056 0.00004 54 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 55 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 56 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 57 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 58 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 59 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 60 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 61 5 C 1S 0.02271 -0.02480 0.69237 -0.69410 -0.11409 62 2S 0.00084 -0.00113 0.03444 -0.03453 -0.00615 63 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 64 2PY -0.00013 -0.00001 0.00011 -0.00011 -0.00021 65 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 66 3S 0.00313 -0.00423 -0.01049 0.01072 0.00523 67 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 68 3PY 0.00130 -0.00170 -0.00188 0.00162 0.00154 69 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 70 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 71 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 72 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 73 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 74 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 75 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 76 6 C 1S 0.00112 -0.00184 0.11375 -0.10150 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 -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 92 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 93 8 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 94 2S 0.00037 0.00020 0.00095 0.00109 0.00008 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 -0.00008 -0.00015 0.00000 0.00009 0.00002 98 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 99 11 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 100 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 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 -0.00006 -0.00022 -0.00025 0.00008 0.00000 104 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 105 14 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 106 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.69476 -0.09472 0.10589 -0.07315 0.07804 2 2S 0.03505 0.18077 -0.20690 0.14546 -0.15889 3 2PX 0.00018 0.05350 0.00091 0.06342 -0.00987 4 2PY -0.00030 -0.02014 0.03760 0.08558 -0.09619 5 2PZ -0.00005 -0.00799 0.00638 0.00081 -0.01615 6 3S -0.01718 0.11809 -0.15157 0.09249 -0.11541 7 3PX -0.00370 0.00463 0.00865 -0.01138 0.02713 8 3PY 0.00300 -0.00393 0.00713 0.02163 -0.03018 9 3PZ 0.00070 -0.00060 0.00036 0.00231 -0.00820 10 4XX -0.00623 0.00269 0.00132 0.00646 -0.00334 11 4YY -0.00607 0.00294 -0.00518 -0.00708 0.00683 12 4ZZ -0.00651 -0.01015 0.01031 -0.00654 0.00636 13 4XY 0.00015 0.00048 0.00095 0.00506 0.00048 14 4XZ 0.00001 -0.00140 0.00130 -0.00131 0.00073 15 4YZ 0.00008 0.00181 -0.00267 -0.00033 0.00010 16 2 C 1S -0.10186 -0.09271 0.01519 -0.12679 0.01449 17 2S -0.00550 0.17663 -0.02993 0.24689 -0.02807 18 2PX 0.00015 -0.01119 0.10978 -0.02206 0.16967 19 2PY 0.00014 -0.05461 0.01063 -0.02039 0.00572 20 2PZ -0.00001 -0.00629 -0.01062 -0.00578 -0.03167 21 3S 0.00799 0.11312 -0.02380 0.19779 -0.04087 22 3PX -0.00095 0.00119 0.01982 0.00003 0.04194 23 3PY -0.00296 -0.00356 0.00227 0.00034 0.00748 24 3PZ -0.00020 -0.00043 -0.00185 -0.00085 -0.00809 25 4XX 0.00065 0.00303 0.00194 0.00255 0.00213 26 4YY 0.00076 0.00222 -0.00019 0.00092 -0.00025 27 4ZZ 0.00087 -0.00972 0.00191 -0.01192 0.00209 28 4XY -0.00005 0.00075 -0.00968 0.00131 -0.00816 29 4XZ 0.00003 -0.00183 -0.00154 -0.00233 -0.00231 30 4YZ -0.00001 0.00156 0.00077 0.00205 0.00182 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 -0.00186 -0.08894 -0.11096 0.06272 0.10245 47 2S -0.00027 0.16567 0.21507 -0.12107 -0.20646 48 2PX -0.00004 -0.03693 0.02490 0.04252 -0.01910 49 2PY 0.00000 0.01987 0.04045 0.06396 0.09801 50 2PZ 0.00001 -0.01382 -0.01052 0.00032 -0.04015 51 3S 0.00313 0.13095 0.18364 -0.10490 -0.20506 52 3PX -0.00096 -0.00843 0.01144 0.00690 -0.00975 53 3PY 0.00038 0.00474 0.00567 0.01380 0.03514 54 3PZ -0.00051 0.00131 -0.00140 -0.00217 -0.01682 55 4XX -0.00009 0.00171 -0.00510 -0.00599 -0.00011 56 4YY -0.00005 0.00109 0.00325 0.00634 0.01019 57 4ZZ -0.00003 -0.00287 0.00019 0.00083 -0.00339 58 4XY 0.00000 0.00029 -0.00218 -0.00385 0.00312 59 4XZ 0.00002 0.00126 -0.00145 -0.00135 0.00163 60 4YZ -0.00004 -0.00109 -0.00195 -0.00305 -0.00532 61 5 C 1S 0.10186 -0.09271 0.01519 0.12679 -0.01449 62 2S 0.00550 0.17663 -0.02993 -0.24689 0.02807 63 2PX -0.00015 -0.01119 0.10978 0.02206 -0.16967 64 2PY 0.00014 0.05461 -0.01063 -0.02039 0.00572 65 2PZ -0.00001 0.00629 0.01062 -0.00578 -0.03167 66 3S -0.00799 0.11312 -0.02379 -0.19779 0.04087 67 3PX 0.00095 0.00119 0.01982 -0.00003 -0.04194 68 3PY -0.00296 0.00356 -0.00227 0.00034 0.00748 69 3PZ -0.00020 0.00043 0.00185 -0.00085 -0.00809 70 4XX -0.00065 0.00303 0.00194 -0.00255 -0.00213 71 4YY -0.00076 0.00222 -0.00019 -0.00092 0.00025 72 4ZZ -0.00087 -0.00972 0.00191 0.01192 -0.00209 73 4XY -0.00005 -0.00075 0.00968 0.00131 -0.00816 74 4XZ 0.00003 0.00183 0.00154 -0.00233 -0.00231 75 4YZ 0.00001 0.00156 0.00077 -0.00205 -0.00182 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 -0.00029 0.03726 -0.06327 0.04174 -0.07658 92 2S 0.00046 0.00411 -0.01426 0.00204 -0.02253 93 8 H 1S 0.00006 0.03672 -0.00650 0.07585 -0.00979 94 2S 0.00021 0.00377 -0.00150 0.01736 -0.00454 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 -0.00007 0.04002 0.07234 -0.03993 -0.09785 98 2S -0.00016 0.00579 0.01531 -0.00892 -0.03809 99 11 H 1S -0.00006 0.03672 -0.00650 -0.07585 0.00979 100 2S -0.00021 0.00377 -0.00150 -0.01736 0.00454 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 -0.00009 0.04333 0.06717 -0.03748 -0.09614 104 2S 0.00010 0.00153 0.01503 -0.00566 -0.03500 105 14 H 1S 0.00007 0.04002 0.07234 0.03993 0.09785 106 2S 0.00016 0.00579 0.01531 0.00892 0.03809 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 0.05787 -0.00560 0.06298 -0.02964 0.00779 2 2S -0.11980 0.01183 -0.13234 0.05836 -0.01357 3 2PX 0.13459 -0.19485 0.08085 -0.10985 -0.15816 4 2PY 0.14376 0.10993 -0.06823 0.02102 -0.22252 5 2PZ 0.00803 0.02666 -0.00181 0.07401 -0.02815 6 3S -0.09809 0.01758 -0.11924 0.09696 -0.01674 7 3PX 0.05081 -0.06871 0.05138 -0.02026 -0.06039 8 3PY 0.03556 0.03500 -0.02467 0.00015 -0.08068 9 3PZ 0.00030 0.00776 0.00009 0.03212 -0.01111 10 4XX 0.00362 0.00226 -0.00445 0.00392 -0.00124 11 4YY -0.00408 0.00214 0.00883 -0.00341 0.00362 12 4ZZ 0.00435 0.00015 0.00409 -0.00326 0.00103 13 4XY 0.00691 0.00126 0.00955 -0.01039 -0.00194 14 4XZ 0.00089 -0.00036 0.00405 0.00107 -0.00080 15 4YZ -0.00282 0.00094 -0.00018 -0.00044 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0.00247 -0.04093 32 2S 0.13741 -0.05118 -0.06130 -0.00528 -0.03379 33 2PX 0.10114 0.07693 0.18149 0.12325 -0.11875 34 2PY -0.24723 -0.08380 -0.09268 -0.14703 0.06040 35 2PZ 0.05278 -0.02015 -0.04129 0.00252 0.03274 36 3S -0.26340 -0.13124 -0.78769 -0.30383 1.33060 37 3PX 0.54945 0.08245 0.40511 0.48231 -0.35062 38 3PY -0.71772 0.08264 -0.28725 -0.69067 0.00569 39 3PZ 0.03618 0.11133 -0.15987 0.06733 0.17216 40 4XX -0.56401 0.12125 -0.18337 -0.33502 -0.04200 41 4YY 0.60425 -0.17987 0.07472 0.32339 0.06792 42 4ZZ -0.13352 0.13025 0.18106 0.00177 -0.12511 43 4XY 0.09433 0.18077 0.34377 0.14869 -0.35469 44 4XZ 0.10000 0.11252 0.20293 0.08920 -0.04021 45 4YZ -0.35711 -0.17955 -0.05322 -0.18034 0.00546 46 4 C 1S 0.02142 0.01296 0.04021 -0.00247 0.04093 47 2S -0.13741 -0.05118 -0.06130 0.00528 0.03379 48 2PX -0.10114 0.07693 0.18149 -0.12325 0.11875 49 2PY -0.24723 0.08380 0.09268 -0.14703 0.06040 50 2PZ 0.05278 0.02015 0.04129 0.00252 0.03274 51 3S 0.26340 -0.13124 -0.78769 0.30383 -1.33060 52 3PX -0.54945 0.08245 0.40511 -0.48231 0.35062 53 3PY -0.71772 -0.08264 0.28725 -0.69067 0.00569 54 3PZ 0.03618 -0.11133 0.15987 0.06733 0.17216 55 4XX 0.56401 0.12125 -0.18337 0.33502 0.04200 56 4YY -0.60425 -0.17987 0.07472 -0.32339 -0.06792 57 4ZZ 0.13352 0.13025 0.18106 -0.00177 0.12511 58 4XY 0.09433 -0.18077 -0.34377 0.14869 -0.35469 59 4XZ 0.10000 -0.11252 -0.20293 0.08920 -0.04021 60 4YZ 0.35711 -0.17955 -0.05322 0.18034 -0.00546 61 5 C 1S 0.05540 -0.04868 -0.01040 -0.00075 -0.04235 62 2S 0.03658 0.17422 -0.02885 0.20469 0.07118 63 2PX 0.14508 -0.26494 0.33604 -0.40732 -0.19730 64 2PY -0.19885 0.19958 -0.07904 0.19572 0.08635 65 2PZ -0.01228 0.01304 0.02647 -0.02101 -0.00513 66 3S -2.47000 1.09084 -0.24735 0.62010 1.60217 67 3PX 0.07867 -0.46491 1.06728 -1.32641 0.20357 68 3PY -0.93128 0.43688 -0.04527 -0.01371 0.79286 69 3PZ -0.17283 0.04091 0.09425 -0.26720 0.12217 70 4XX -0.20733 0.69292 0.20752 0.12670 0.60749 71 4YY -0.20387 -0.40999 -0.35478 0.05608 -0.49057 72 4ZZ 0.36963 -0.37157 0.02402 -0.08759 -0.19476 73 4XY 0.02914 -0.36438 0.71637 -0.67277 0.03182 74 4XZ -0.01007 -0.02198 0.13996 -0.04594 0.16765 75 4YZ -0.12062 -0.02324 -0.00454 -0.10218 -0.02277 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 0.23976 -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 2.09033 -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 -0.15822 0.51973 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 0.07208 -0.08629 -0.15646 0.02818 0.29325 92 2S -0.27401 -0.03584 0.10992 -0.01451 0.08908 93 8 H 1S -0.14757 0.19990 0.17535 0.03479 -0.22476 94 2S 0.24601 -0.02001 -0.08335 0.02742 -0.03529 95 9 H 1S 0.06626 -0.01483 -0.01268 0.03113 -0.01736 96 2S -0.02651 0.05399 -0.02063 0.00312 -0.02254 97 10 H 1S -0.10333 -0.08783 -0.07748 -0.01833 -0.04307 98 2S -0.03958 0.02027 -0.02455 0.00970 0.14329 99 11 H 1S 0.14757 0.19990 0.17535 -0.03479 0.22476 100 2S -0.24601 -0.02001 -0.08335 -0.02742 0.03529 101 12 H 1S -0.07208 -0.08629 -0.15646 -0.02818 -0.29325 102 2S 0.27401 -0.03584 0.10992 0.01451 -0.08908 103 13 H 1S -0.06626 -0.01483 -0.01268 -0.03113 0.01736 104 2S 0.02651 0.05399 -0.02063 -0.00312 0.02254 105 14 H 1S 0.10333 -0.08783 -0.07748 0.01833 0.04307 106 2S 0.03958 0.02027 -0.02455 -0.00970 -0.14329 101 102 103 104 105 V V V V V Eigenvalues -- 4.09921 4.16097 4.17207 4.37330 4.38662 1 1 C 1S -0.27963 -0.13919 0.17575 0.08569 -0.24333 2 2S 1.84343 0.90976 -0.92898 -0.44108 1.43541 3 2PX 0.00396 0.10345 0.15546 0.14678 -0.11659 4 2PY -0.04557 0.14528 0.06797 0.10166 0.06251 5 2PZ -0.00596 0.00226 -0.00575 -0.00666 0.03071 6 3S 0.62374 0.40993 -0.88282 -0.77979 1.70170 7 3PX -0.03368 0.00591 -0.25715 -0.25135 0.31456 8 3PY 0.02298 -0.16194 -0.04601 -0.03369 -0.16259 9 3PZ 0.00461 -0.00351 0.04075 0.03647 -0.05839 10 4XX -1.12496 -0.42554 0.75036 0.44641 -1.00282 11 4YY -0.99224 -0.60424 0.59779 0.35784 -1.16254 12 4ZZ -1.08017 -0.55318 0.67230 0.29697 -0.90421 13 4XY 0.00402 0.05636 0.08099 0.12157 -0.10933 14 4XZ 0.00990 0.00127 -0.00351 -0.01644 -0.01258 15 4YZ 0.02032 -0.02239 -0.02345 -0.01155 -0.02996 16 2 C 1S -0.15424 -0.29764 -0.15022 -0.26763 0.04993 17 2S 1.08276 1.85280 0.85751 1.52954 -0.18194 18 2PX -0.09429 -0.00880 0.16063 0.03694 -0.17079 19 2PY -0.06784 0.04938 0.06607 0.14314 -0.07328 20 2PZ -0.00089 0.01148 -0.00393 0.01663 0.01551 21 3S 0.22230 0.87026 0.68219 1.81963 -0.47888 22 3PX 0.00211 -0.00410 -0.24112 0.06700 0.25750 23 3PY 0.02901 -0.03267 -0.14487 -0.44801 0.17134 24 3PZ -0.01189 -0.00614 -0.02046 -0.08175 -0.02369 25 4XX -0.52891 -1.15413 -0.59309 -1.26208 0.25502 26 4YY -0.60131 -1.15795 -0.61156 -1.03246 0.19082 27 4ZZ -0.59618 -1.15499 -0.55077 -1.00191 0.15761 28 4XY 0.04328 -0.03134 -0.15124 -0.00858 0.14817 29 4XZ -0.00964 0.00203 -0.02212 0.02881 0.01503 30 4YZ 0.00280 -0.00713 0.03446 -0.01930 0.00297 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 0.02886 0.00747 0.27253 -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 -0.09182 0.10198 -0.27309 0.21538 -0.24994 47 2S 0.56275 -0.45019 1.48976 -1.14852 1.36345 48 2PX -0.04827 0.04791 0.01424 -0.08877 0.02109 49 2PY 0.00805 0.06553 0.01956 -0.02438 -0.06179 50 2PZ -0.00275 0.02216 -0.01154 -0.00910 0.02084 51 3S 0.30116 -0.59237 1.05837 -1.36809 1.65952 52 3PX 0.09426 -0.02886 0.00747 0.27253 0.00209 53 3PY -0.08626 -0.16051 -0.09274 0.05034 0.12195 54 3PZ -0.07184 -0.04363 0.03896 -0.06535 -0.01082 55 4XX -0.31970 0.24234 -1.00337 0.93026 -0.91209 56 4YY -0.31004 0.37257 -0.91112 0.77930 -1.07318 57 4ZZ -0.35849 0.38354 -1.05724 0.78602 -0.94061 58 4XY 0.04584 -0.07324 0.03003 0.10513 -0.00160 59 4XZ 0.01899 -0.03493 0.02542 0.04737 0.00440 60 4YZ -0.00736 -0.03446 -0.03374 0.07517 0.06835 61 5 C 1S -0.15424 0.29764 -0.15022 -0.26763 -0.04993 62 2S 1.08276 -1.85280 0.85751 1.52954 0.18194 63 2PX -0.09429 0.00880 0.16063 0.03694 0.17079 64 2PY 0.06784 0.04938 -0.06607 -0.14314 -0.07328 65 2PZ 0.00089 0.01148 0.00393 -0.01663 0.01551 66 3S 0.22230 -0.87026 0.68219 1.81963 0.47888 67 3PX 0.00211 0.00410 -0.24112 0.06700 -0.25750 68 3PY -0.02901 -0.03267 0.14487 0.44801 0.17134 69 3PZ 0.01189 -0.00614 0.02046 0.08175 -0.02369 70 4XX -0.52891 1.15413 -0.59309 -1.26208 -0.25502 71 4YY -0.60131 1.15795 -0.61156 -1.03246 -0.19082 72 4ZZ -0.59618 1.15499 -0.55077 -1.00191 -0.15761 73 4XY -0.04327 -0.03134 0.15124 0.00858 0.14817 74 4XZ 0.00964 0.00203 0.02212 -0.02881 0.01503 75 4YZ 0.00280 0.00713 0.03446 -0.01930 -0.00297 76 6 C 1S -0.27963 0.13919 0.17575 0.08569 0.24333 77 2S 1.84343 -0.90976 -0.92898 -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 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0.00000 106 2S -0.02222 -0.00005 0.00002 0.00000 -0.00014 101 102 103 104 105 101 12 H 1S 0.21739 102 2S 0.11592 0.16574 103 13 H 1S 0.00000 -0.00001 0.21337 104 2S 0.00000 -0.00017 0.11382 0.16548 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00118 0.21525 106 2S 0.00000 0.00001 -0.00090 -0.00487 0.11367 106 106 2S 0.15703 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75978 4 2PY 0.73306 5 2PZ 0.57774 6 3S 0.50231 7 3PX 0.20188 8 3PY 0.20061 9 3PZ 0.43060 10 4XX 0.01005 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01195 14 4XZ 0.00384 15 4YZ 0.00534 16 2 C 1S 1.99186 17 2S 0.70786 18 2PX 0.74277 19 2PY 0.73833 20 2PZ 0.56638 21 3S 0.53291 22 3PX 0.18346 23 3PY 0.23508 24 3PZ 0.41582 25 4XX 0.00014 26 4YY 0.01411 27 4ZZ -0.02353 28 4XY 0.00951 29 4XZ 0.00646 30 4YZ 0.00195 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 1.99208 47 2S 0.68029 48 2PX 0.70624 49 2PY 0.69363 50 2PZ 0.71189 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25606 54 3PZ 0.33246 55 4XX 0.00163 56 4YY -0.00285 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00561 60 4YZ 0.00492 61 5 C 1S 1.99186 62 2S 0.70786 63 2PX 0.74277 64 2PY 0.73833 65 2PZ 0.56638 66 3S 0.53291 67 3PX 0.18346 68 3PY 0.23508 69 3PZ 0.41582 70 4XX 0.00014 71 4YY 0.01411 72 4ZZ -0.02353 73 4XY 0.00951 74 4XZ 0.00646 75 4YZ 0.00195 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 0.53343 92 2S 0.34384 93 8 H 1S 0.53225 94 2S 0.34174 95 9 H 1S 0.52574 96 2S 0.32476 97 10 H 1S 0.53050 98 2S 0.32998 99 11 H 1S 0.53225 100 2S 0.34174 101 12 H 1S 0.53343 102 2S 0.34384 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.53050 106 2S 0.32998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.665112 -0.035436 -0.027372 -0.032211 0.435981 2 C 0.665112 4.934231 0.371965 -0.028050 -0.039849 -0.032211 3 C -0.035436 0.371965 5.031065 0.372943 -0.028050 -0.027372 4 C -0.027372 -0.028050 0.372943 5.031065 0.371965 -0.035436 5 C -0.032211 -0.039849 -0.028050 0.371965 4.934231 0.665112 6 C 0.435981 -0.032211 -0.027372 -0.035436 0.665112 4.826546 7 H 0.361585 -0.050021 0.006482 -0.000093 0.005827 -0.047882 8 H -0.035830 0.361438 -0.051529 0.003777 0.000278 0.005068 9 H -0.007369 -0.041263 0.359874 -0.036899 0.001472 0.003809 10 H 0.000777 0.003799 -0.032908 0.364904 -0.029602 0.003142 11 H 0.005068 0.000278 0.003777 -0.051529 0.361438 -0.035830 12 H -0.047882 0.005827 -0.000093 0.006482 -0.050021 0.361585 13 H 0.003809 0.001472 -0.036899 0.359874 -0.041263 -0.007369 14 H 0.003142 -0.029602 0.364904 -0.032908 0.003799 0.000777 7 8 9 10 11 12 1 C 0.361585 -0.035830 -0.007369 0.000777 0.005068 -0.047882 2 C -0.050021 0.361438 -0.041263 0.003799 0.000278 0.005827 3 C 0.006482 -0.051529 0.359874 -0.032908 0.003777 -0.000093 4 C -0.000093 0.003777 -0.036899 0.364904 -0.051529 0.006482 5 C 0.005827 0.000278 0.001472 -0.029602 0.361438 -0.050021 6 C -0.047882 0.005068 0.003809 0.003142 -0.035830 0.361585 7 H 0.614979 -0.008026 -0.000178 0.000009 -0.000167 -0.005102 8 H -0.008026 0.600692 0.002542 -0.000140 0.000013 -0.000167 9 H -0.000178 0.002542 0.606489 -0.006978 0.000035 0.000007 10 H 0.000009 -0.000140 -0.006978 0.599606 -0.004162 -0.000148 11 H -0.000167 0.000013 0.000035 -0.004162 0.600692 -0.008026 12 H -0.005102 -0.000167 0.000007 -0.000148 -0.008026 0.614979 13 H 0.000007 0.000035 0.006698 -0.037742 0.002542 -0.000178 14 H -0.000148 -0.004162 -0.037742 -0.000081 -0.000140 0.000009 13 14 1 C 0.003809 0.003142 2 C 0.001472 -0.029602 3 C -0.036899 0.364904 4 C 0.359874 -0.032908 5 C -0.041263 0.003799 6 C -0.007369 0.000777 7 H 0.000007 -0.000148 8 H 0.000035 -0.004162 9 H 0.006698 -0.037742 10 H -0.037742 -0.000081 11 H 0.002542 -0.000140 12 H -0.000178 0.000009 13 H 0.606489 -0.006978 14 H -0.006978 0.599606 Mulliken charges: 1 1 C -0.115919 2 C -0.123125 3 C -0.298724 4 C -0.298724 5 C -0.123125 6 C -0.115919 7 H 0.122729 8 H 0.126011 9 H 0.149503 10 H 0.139525 11 H 0.126011 12 H 0.122729 13 H 0.149503 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.002886 3 C -0.009697 4 C -0.009697 5 C 0.002886 6 C 0.006810 APT charges: 1 1 C 0.000927 2 C -0.029413 3 C 0.103924 4 C 0.103924 5 C -0.029413 6 C 0.000927 7 H 0.001357 8 H -0.002467 9 H -0.043327 10 H -0.031001 11 H -0.002467 12 H 0.001357 13 H -0.043327 14 H -0.031001 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002284 2 C -0.031880 3 C 0.029596 4 C 0.029596 5 C -0.031880 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= -34.2387 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= -305.8890 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= 2.185609299018D+02 E-N=-9.769113014033D+02 KE= 2.310703015711D+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 1.264765 25 V 0.097600 0.948798 26 V 0.139795 0.930360 27 V 0.141214 1.058671 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208532 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 0.269876 1.467272 36 V 0.342131 1.413706 37 V 0.408896 1.816894 38 V 0.482374 1.628606 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 2.225639 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561523 48 V 0.648332 1.998515 49 V 0.661960 2.269029 50 V 0.724546 2.229230 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671700 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 2.524905 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506159 63 V 1.063318 2.192685 64 V 1.066504 2.232263 65 V 1.086372 2.133934 66 V 1.166673 2.259555 67 V 1.250755 2.325893 68 V 1.345361 2.443750 69 V 1.385946 2.442058 70 V 1.410979 2.481268 71 V 1.508579 2.637382 72 V 1.517437 2.712555 73 V 1.578982 2.734066 74 V 1.598498 2.740594 75 V 1.703701 2.741709 76 V 1.727591 3.076560 77 V 1.852888 3.098458 78 V 1.861001 3.120667 79 V 1.902087 3.181700 80 V 1.933572 3.448198 81 V 1.943595 3.337605 82 V 2.007152 3.402463 83 V 2.036411 3.319204 84 V 2.054975 3.426341 85 V 2.181406 3.483693 86 V 2.187770 3.600059 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327947 3.649376 90 V 2.383352 3.764997 91 V 2.389472 3.743273 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 4.302159 97 V 2.691860 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902444 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= 2.310703015711D+02 Exact polarizability: 69.200 0.000 69.202 0.000 1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 2.449 51.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.5879 -7.8224 -4.9412 -0.0010 -0.0008 -0.0007 Low frequencies --- 189.1875 300.9958 480.9317 Diagonal vibrational polarizability: 0.9949503 1.1421432 3.9889871 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 -- 189.1875 300.9954 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 0.09 -0.02 0.03 -0.13 0.11 -0.11 -0.04 2 6 0.02 -0.01 0.05 0.00 0.00 0.18 0.09 -0.05 0.05 3 6 -0.04 -0.05 -0.14 -0.05 -0.01 -0.04 0.13 0.13 -0.07 4 6 -0.04 0.05 0.14 0.05 -0.01 -0.04 -0.13 0.13 -0.07 5 6 0.02 0.01 -0.05 0.00 0.00 0.18 -0.09 -0.05 0.05 6 6 0.02 0.01 -0.09 0.02 0.03 -0.13 -0.11 -0.11 -0.04 7 1 0.04 -0.04 0.24 -0.04 -0.01 -0.13 0.17 -0.06 0.15 8 1 0.06 -0.03 0.17 0.05 -0.03 0.45 -0.04 -0.08 0.34 9 1 -0.29 -0.28 -0.18 -0.34 -0.08 -0.09 0.31 0.33 -0.03 10 1 0.07 0.00 0.41 -0.07 0.00 -0.29 -0.09 0.00 0.19 11 1 0.06 0.03 -0.17 -0.05 -0.03 0.45 0.04 -0.08 0.34 12 1 0.04 0.04 -0.24 0.04 -0.01 -0.13 -0.17 -0.06 0.15 13 1 -0.29 0.28 0.18 0.34 -0.08 -0.09 -0.31 0.33 -0.03 14 1 0.07 0.00 -0.41 0.07 0.00 -0.29 0.09 0.00 0.19 4 5 6 A A A Frequencies -- 519.3751 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 0.00 -0.02 0.17 0.21 0.03 0.03 0.05 -0.04 0.02 2 6 -0.03 0.00 -0.15 0.00 0.34 -0.01 0.04 -0.01 0.06 3 6 0.01 0.02 -0.01 -0.19 0.06 0.03 0.02 0.04 0.01 4 6 0.01 -0.02 0.01 -0.19 -0.06 -0.03 -0.02 0.04 0.01 5 6 -0.03 0.00 0.15 0.00 -0.34 0.01 -0.04 -0.01 0.06 6 6 0.00 0.02 -0.17 0.21 -0.03 -0.03 -0.05 -0.04 0.02 7 1 0.04 -0.08 0.52 0.06 -0.22 -0.05 0.03 0.07 -0.43 8 1 -0.01 -0.02 0.02 -0.07 0.36 -0.19 -0.10 0.05 -0.45 9 1 0.31 0.07 0.04 -0.18 0.07 0.03 -0.19 0.02 -0.03 10 1 -0.13 -0.05 -0.23 -0.03 0.19 -0.03 -0.13 0.01 -0.16 11 1 -0.01 0.02 -0.02 -0.07 -0.36 0.19 0.10 0.05 -0.45 12 1 0.04 0.08 -0.52 0.06 0.22 0.05 -0.03 0.07 -0.43 13 1 0.31 -0.07 -0.04 -0.18 -0.07 -0.03 0.19 0.02 -0.03 14 1 -0.13 0.05 0.23 -0.03 -0.19 0.03 0.13 0.01 -0.16 7 8 9 A A A Frequencies -- 765.2535 781.6814 858.7737 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0427 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 -0.02 0.01 -0.04 0.13 -0.08 0.02 0.04 2 6 0.02 0.05 -0.08 0.01 -0.05 0.03 -0.10 0.13 0.03 3 6 0.01 0.03 0.09 0.00 -0.01 0.03 0.20 0.16 -0.06 4 6 -0.01 0.03 0.09 0.00 0.01 -0.03 0.20 -0.16 0.06 5 6 -0.02 0.05 -0.08 0.01 0.05 -0.03 -0.10 -0.13 -0.03 6 6 -0.09 -0.06 -0.02 0.01 0.04 -0.13 -0.08 -0.02 -0.04 7 1 0.13 -0.06 0.23 -0.02 0.03 -0.26 -0.14 -0.04 -0.05 8 1 -0.07 0.02 0.16 -0.07 0.02 -0.62 -0.31 0.15 -0.06 9 1 -0.22 -0.42 0.03 -0.10 0.00 0.01 -0.05 0.04 -0.10 10 1 -0.13 0.16 -0.31 0.03 0.01 0.04 0.25 -0.29 0.30 11 1 0.07 0.02 0.16 -0.07 -0.02 0.62 -0.31 -0.15 0.06 12 1 -0.13 -0.06 0.23 -0.02 -0.03 0.26 -0.14 0.04 0.05 13 1 0.22 -0.42 0.03 -0.10 0.00 -0.01 -0.05 -0.04 0.10 14 1 0.13 0.16 -0.31 0.03 -0.01 -0.04 0.25 0.29 -0.30 10 11 12 A A A Frequencies -- 938.2281 971.2255 972.5732 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.02 -0.12 0.20 0.06 -0.02 0.01 0.08 2 6 -0.08 0.14 0.03 0.05 0.09 0.00 -0.01 -0.03 -0.07 3 6 0.15 -0.05 -0.03 0.03 -0.09 0.04 0.03 0.02 0.00 4 6 -0.15 -0.05 -0.03 0.03 0.09 -0.04 -0.03 0.02 0.00 5 6 0.08 0.14 0.03 0.05 -0.09 0.00 0.01 -0.03 -0.07 6 6 0.05 -0.04 0.02 -0.12 -0.20 -0.06 0.02 0.01 0.08 7 1 -0.18 -0.24 -0.08 -0.04 0.38 0.05 -0.07 0.12 -0.51 8 1 -0.23 0.15 0.05 0.42 0.11 -0.11 0.06 -0.09 0.43 9 1 0.13 -0.16 -0.03 0.05 -0.12 0.04 0.02 -0.08 -0.01 10 1 -0.33 -0.34 -0.04 0.11 0.19 -0.02 -0.01 0.08 -0.05 11 1 0.23 0.15 0.05 0.42 -0.11 0.11 -0.06 -0.09 0.43 12 1 0.18 -0.24 -0.08 -0.04 -0.38 -0.05 0.07 0.12 -0.51 13 1 -0.13 -0.16 -0.03 0.05 0.12 -0.04 -0.02 -0.08 -0.01 14 1 0.33 -0.34 -0.04 0.11 -0.19 0.02 0.01 0.08 -0.05 13 14 15 A A A Frequencies -- 989.2772 1012.6114 1053.4391 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.08 0.17 -0.09 0.02 0.01 -0.02 0.00 2 6 0.01 -0.01 0.05 -0.01 0.17 -0.01 -0.01 -0.01 -0.10 3 6 0.00 0.02 0.01 -0.17 -0.09 -0.03 0.02 -0.01 0.18 4 6 0.00 -0.02 -0.01 0.17 -0.09 -0.03 0.02 0.01 -0.18 5 6 0.01 0.01 -0.05 0.01 0.17 -0.01 -0.01 0.01 0.10 6 6 -0.01 -0.02 0.08 -0.17 -0.09 0.02 0.01 0.02 0.00 7 1 0.07 -0.05 0.56 0.14 -0.04 -0.30 0.04 -0.01 0.14 8 1 -0.04 0.04 -0.39 0.00 0.14 0.21 -0.02 -0.04 0.14 9 1 -0.06 0.04 0.00 0.09 0.21 0.02 -0.48 -0.12 0.09 10 1 0.01 -0.03 0.02 0.26 -0.19 0.26 0.28 0.02 0.29 11 1 -0.04 -0.04 0.39 0.00 0.14 0.21 -0.02 0.04 -0.14 12 1 0.07 0.05 -0.56 -0.14 -0.04 -0.30 0.04 0.01 -0.14 13 1 -0.06 -0.04 0.00 -0.09 0.21 0.02 -0.48 0.12 -0.09 14 1 0.01 0.03 -0.02 -0.26 -0.19 0.26 0.28 -0.02 -0.29 16 17 18 A A A Frequencies -- 1078.0504 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 0.01 0.06 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 2 6 0.05 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 -0.06 3 6 -0.06 0.13 -0.01 0.01 -0.02 0.02 0.01 -0.01 0.05 4 6 -0.06 -0.13 0.01 0.01 0.02 -0.02 -0.01 -0.01 0.05 5 6 0.05 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 6 6 0.01 -0.06 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 7 1 0.16 0.34 -0.04 -0.22 -0.39 -0.03 -0.04 -0.07 0.05 8 1 0.16 -0.05 0.04 0.42 0.02 -0.04 0.13 -0.01 0.07 9 1 -0.21 0.26 -0.04 -0.05 0.01 0.01 -0.37 0.47 0.00 10 1 -0.18 -0.38 0.09 -0.16 -0.30 0.04 -0.20 -0.23 -0.05 11 1 0.16 0.05 -0.04 0.42 -0.02 0.04 -0.13 -0.01 0.07 12 1 0.16 -0.34 0.04 -0.22 0.39 0.03 0.04 -0.07 0.05 13 1 -0.21 -0.26 0.04 -0.05 -0.01 -0.01 0.37 0.47 0.00 14 1 -0.18 0.38 -0.09 -0.16 0.30 -0.04 0.20 -0.23 -0.05 19 20 21 A A A Frequencies -- 1213.4662 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 0.02 0.03 -0.01 -0.04 -0.01 0.00 -0.02 -0.04 -0.01 2 6 -0.04 -0.03 -0.01 0.03 -0.02 -0.03 -0.05 -0.01 0.01 3 6 0.00 -0.02 0.00 -0.01 0.06 -0.05 -0.05 0.07 0.00 4 6 0.00 -0.02 0.00 -0.01 -0.06 0.05 0.05 0.07 0.00 5 6 0.04 -0.03 -0.01 0.03 0.02 0.03 0.05 -0.01 0.01 6 6 -0.02 0.03 -0.01 -0.04 0.01 0.00 0.02 -0.04 -0.01 7 1 0.21 0.37 0.05 -0.13 -0.19 0.00 0.16 0.30 0.03 8 1 -0.53 -0.04 0.08 0.20 -0.02 0.00 0.33 0.00 -0.04 9 1 -0.05 0.07 0.00 -0.10 0.37 -0.06 0.12 -0.19 0.02 10 1 -0.05 -0.12 0.02 0.27 0.42 0.00 -0.23 -0.39 0.03 11 1 0.53 -0.04 0.08 0.20 0.02 0.00 -0.33 0.00 -0.04 12 1 -0.21 0.37 0.05 -0.13 0.19 0.00 -0.16 0.30 0.03 13 1 0.05 0.07 0.00 -0.10 -0.37 0.06 -0.12 -0.19 0.02 14 1 0.05 -0.12 0.02 0.27 -0.42 0.00 0.23 -0.39 0.03 22 23 24 A A A Frequencies -- 1379.4019 1418.5325 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 -0.02 -0.01 0.00 0.01 0.06 0.01 -0.01 0.14 0.02 2 6 0.03 -0.03 0.01 0.09 -0.04 -0.02 0.10 -0.04 -0.02 3 6 -0.05 0.14 0.03 -0.10 0.06 0.00 -0.01 0.00 0.00 4 6 -0.05 -0.14 -0.03 0.10 0.06 0.00 -0.01 0.00 0.00 5 6 0.03 0.03 -0.01 -0.09 -0.04 -0.02 0.10 0.04 0.02 6 6 -0.02 0.01 0.00 -0.01 0.06 0.01 -0.01 -0.14 -0.02 7 1 -0.06 -0.08 -0.02 -0.22 -0.38 -0.03 -0.28 -0.35 -0.03 8 1 0.13 -0.02 -0.02 -0.30 -0.06 0.03 -0.49 -0.05 0.06 9 1 0.26 -0.59 0.05 0.12 -0.13 0.03 -0.10 -0.01 0.00 10 1 0.12 0.10 0.00 -0.16 -0.36 0.03 -0.08 -0.04 -0.06 11 1 0.13 0.02 0.02 0.30 -0.06 0.03 -0.49 0.05 -0.06 12 1 -0.06 0.08 0.02 0.22 -0.38 -0.03 -0.28 0.35 0.03 13 1 0.26 0.59 -0.05 -0.12 -0.13 0.03 -0.10 0.01 0.00 14 1 0.12 -0.10 0.00 0.16 -0.36 0.03 -0.08 0.04 0.06 25 26 27 A A A Frequencies -- 1499.0529 1510.5902 1659.4705 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 -0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 0.16 -0.03 3 6 -0.04 -0.03 0.03 -0.05 -0.03 0.03 -0.03 -0.03 0.02 4 6 0.04 -0.03 0.03 -0.05 0.03 -0.03 -0.03 0.03 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 -0.16 0.03 6 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 0.01 7 1 0.01 0.03 0.00 -0.02 -0.02 -0.01 -0.04 0.17 0.04 8 1 -0.01 0.00 0.00 -0.06 -0.01 0.01 -0.24 0.19 0.07 9 1 0.42 0.24 0.09 0.43 0.21 0.09 -0.10 0.03 -0.01 10 1 -0.16 0.10 -0.47 0.15 -0.10 0.47 -0.21 -0.19 -0.08 11 1 0.01 0.00 0.00 -0.06 0.01 -0.01 -0.24 -0.19 -0.07 12 1 -0.01 0.03 0.00 -0.02 0.02 0.01 -0.04 -0.17 -0.04 13 1 -0.42 0.24 0.09 0.43 -0.21 -0.09 -0.10 -0.03 0.01 14 1 0.16 0.10 -0.47 0.15 0.10 -0.47 -0.21 0.19 0.08 28 29 30 A A A Frequencies -- 1724.2955 2979.8672 2991.0243 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0664 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 0.01 0.00 0.01 0.00 -0.05 0.02 0.01 -0.05 4 6 -0.04 0.01 0.00 0.01 0.00 0.05 -0.02 0.01 -0.05 5 6 0.29 -0.12 0.02 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 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 9 1 0.07 0.01 0.01 -0.10 -0.02 0.69 -0.09 -0.01 0.68 10 1 -0.12 -0.03 -0.11 -0.04 0.03 0.04 0.13 -0.08 -0.09 11 1 -0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.07 0.01 0.01 -0.10 0.02 -0.69 0.09 -0.01 0.68 14 1 0.12 -0.03 -0.11 -0.04 -0.03 -0.04 -0.13 -0.08 -0.09 31 32 33 A A A Frequencies -- 3075.6361 3075.9603 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3610 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 -0.04 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 0.04 0.03 0.04 0.04 0.03 0.03 0.00 0.00 0.00 4 6 -0.04 0.03 0.04 0.04 -0.03 -0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 8 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.42 0.05 9 1 0.03 0.01 -0.16 0.02 0.01 -0.05 0.00 0.00 0.00 10 1 0.52 -0.33 -0.29 -0.54 0.35 0.29 -0.02 0.01 0.01 11 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.42 0.05 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 13 1 -0.03 0.01 -0.16 0.02 -0.01 0.05 0.00 0.00 0.00 14 1 -0.52 -0.33 -0.29 -0.54 -0.35 -0.29 0.02 0.01 0.01 34 35 36 A A A Frequencies -- 3173.2063 3187.6908 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3288 58.2537 23.5384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 -0.04 0.01 0.01 0.05 -0.02 -0.01 2 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.05 0.01 0.00 0.05 0.01 0.00 0.04 0.00 6 6 -0.03 -0.02 -0.01 0.04 0.01 0.01 0.05 0.02 0.01 7 1 0.35 -0.19 -0.06 0.38 -0.19 -0.07 -0.50 0.27 0.09 8 1 0.00 0.57 0.06 0.00 -0.56 -0.06 0.00 0.40 0.05 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.03 -0.02 -0.01 0.02 -0.01 -0.01 0.02 -0.01 -0.01 11 1 0.00 -0.57 -0.06 0.00 -0.56 -0.06 0.00 -0.40 -0.05 12 1 0.35 0.19 0.06 -0.38 -0.19 -0.07 -0.50 -0.27 -0.09 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.03 0.02 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03718 358.00154 674.92232 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 5.04115 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 2387.61 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 -43.484067 -100.125765 Total V=0 0.994792D+13 12.997732 29.928384 Vib (Bot) 0.110805D-55 -55.955439 -128.842161 Vib (Bot) 1 0.105821D+01 0.024570 0.056575 Vib (Bot) 2 0.631472D+00 -0.199646 -0.459702 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) 0.336016D+01 0.526360 1.211988 Vib (V=0) 1 0.167038D+01 0.222817 0.513054 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 -0.000007802 0.000016584 -0.000001028 2 6 0.000016667 0.000000048 0.000000827 3 6 -0.000018366 -0.000010484 0.000007207 4 6 -0.000018368 0.000010481 -0.000007201 5 6 0.000016670 -0.000000051 -0.000000834 6 6 -0.000007796 -0.000016586 0.000001024 7 1 0.000001280 -0.000001987 0.000001828 8 1 0.000001311 -0.000000249 0.000003145 9 1 0.000001360 0.000002014 -0.000004202 10 1 0.000005544 0.000000652 -0.000001004 11 1 0.000001312 0.000000251 -0.000003140 12 1 0.000001280 0.000001987 -0.000001826 13 1 0.000001363 -0.000002009 0.000004202 14 1 0.000005545 -0.000000649 0.000001002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018368 RMS 0.000007531 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012403 RMS 0.000003227 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)= 0.00018585 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 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R2 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R5 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R6 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R7 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R8 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R9 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R10 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R11 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R12 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R13 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A2 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A3 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A4 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A5 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A6 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A7 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A8 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A9 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A10 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A11 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A12 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A13 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A14 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A15 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A16 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A17 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A18 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A19 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A20 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A21 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A22 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A23 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A24 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 D1 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D2 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D3 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D4 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D5 0.24079 0.00000 0.00000 -0.00014 -0.00014 0.24065 D6 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D7 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D8 0.20058 0.00000 0.00000 -0.00013 -0.00013 0.20045 D9 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D10 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D11 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D12 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D13 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D14 0.53607 0.00000 0.00000 0.00024 0.00024 0.53632 D15 0.73682 0.00000 0.00000 -0.00034 -0.00034 0.73648 D16 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D17 -1.36247 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D18 -1.36247 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D19 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D20 2.82143 0.00000 0.00000 -0.00039 -0.00039 2.82103 D21 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D22 -1.22977 0.00000 0.00000 -0.00042 -0.00042 -1.23019 D23 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D24 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D25 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D26 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D27 0.53607 0.00000 0.00000 0.00024 0.00024 0.53632 D28 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D29 -1.48741 0.00000 0.00000 0.00030 0.00030 -1.48711 D30 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D31 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D32 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D33 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000613 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-4.634135D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4672 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5123 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0879 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5397 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1036 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0964 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5123 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0964 -DE/DX = 0.0 ! ! R11 R(4,13) 1.1036 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0879 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7261 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.5486 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4049 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.8079 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.6676 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.9048 -DE/DX = 0.0 ! ! A8 A(2,3,9) 108.4323 -DE/DX = 0.0 ! ! A9 A(2,3,14) 110.8645 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.5317 -DE/DX = 0.0 ! ! A11 A(4,3,14) 109.9451 -DE/DX = 0.0 ! ! A12 A(9,3,14) 105.9696 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.9451 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.5317 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.8645 -DE/DX = 0.0 ! ! A17 A(5,4,13) 108.4323 -DE/DX = 0.0 ! ! A18 A(10,4,13) 105.9696 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.4049 -DE/DX = 0.0 ! ! A20 A(4,5,11) 118.6676 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.8079 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7151 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.5486 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.7261 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.9342 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 177.9059 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -176.8888 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.917 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 13.7962 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -167.3557 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -167.3557 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 11.4924 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -30.0856 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 90.8344 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -153.2282 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 153.8574 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -85.2226 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 30.7148 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 42.2169 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 165.8781 -DE/DX = 0.0 ! ! D17 D(2,3,4,13) -78.0636 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -78.0636 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) 45.5976 -DE/DX = 0.0 ! ! D20 D(9,3,4,13) 161.6558 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 165.8781 -DE/DX = 0.0 ! ! D22 D(14,3,4,10) -70.4606 -DE/DX = 0.0 ! ! D23 D(14,3,4,13) 45.5976 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -30.0856 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 153.8574 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -153.2282 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 30.7148 -DE/DX = 0.0 ! ! D28 D(13,4,5,6) 90.8344 -DE/DX = 0.0 ! ! D29 D(13,4,5,11) -85.2226 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 1.9342 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -176.8888 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 177.9059 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RB3LYP|6-31G(d)|C6H8|XLT15|06-Feb- 2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||Title Card Required||0,1|C,1.251936577,0.7240832427,-0.1186549 152|C,0.1053253565,1.4234877593,-0.0927573115|C,-1.2035260718,0.735988 8308,0.2252994975|C,-1.2033569389,-0.7362636223,-0.2253052626|C,0.1056 501641,-1.4234634654,0.0927571927|C,1.2521014442,-0.7237969954,0.11865 98546|H,2.2025801452,1.2217185502,-0.2971435006|H,0.1072368904,2.50204 23044,-0.2349372243|H,-1.3693334179,0.7882756504,1.3151687026|H,-2.045 1405926,-1.2679736455,0.2337301139|H,0.1078075256,-2.502017574,0.23493 69129|H,2.2028579005,-1.2212151325,0.2971524917|H,-1.369147732,-0.7885 884423,-1.315175162|H,-2.0454292503,1.2675065396,-0.2337393898||Versio 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 10:54:57 2018.