Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8124. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\cycloh exadiene\Ex 2_cyclohexadiene MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.20209 -0.74774 0.18499 C -1.20209 0.74775 -0.18499 C 0.12091 1.419 0.04886 C 1.27121 0.72792 0.08056 C 1.27121 -0.72793 -0.08056 C 0.1209 -1.419 -0.04886 H -1.46142 -0.86538 1.25997 H -1.46141 0.86538 -1.25997 H 0.08755 2.49972 0.15963 H 2.23556 1.20814 0.22684 H 2.23555 -1.20815 -0.22685 H 0.08754 -2.49972 -0.15963 H -2.00182 -1.26632 -0.37855 H -2.00181 1.26634 0.37854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5406 estimate D2E/DX2 ! ! R2 R(1,6) 1.5019 estimate D2E/DX2 ! ! R3 R(1,7) 1.1121 estimate D2E/DX2 ! ! R4 R(1,13) 1.1073 estimate D2E/DX2 ! ! R5 R(2,3) 1.5019 estimate D2E/DX2 ! ! R6 R(2,8) 1.1121 estimate D2E/DX2 ! ! R7 R(2,14) 1.1073 estimate D2E/DX2 ! ! R8 R(3,4) 1.3423 estimate D2E/DX2 ! ! R9 R(3,9) 1.0869 estimate D2E/DX2 ! ! R10 R(4,5) 1.4647 estimate D2E/DX2 ! ! R11 R(4,10) 1.0872 estimate D2E/DX2 ! ! R12 R(5,6) 1.3423 estimate D2E/DX2 ! ! R13 R(5,11) 1.0872 estimate D2E/DX2 ! ! R14 R(6,12) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.3581 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.5621 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4155 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.978 estimate D2E/DX2 ! ! A5 A(6,1,13) 110.3444 estimate D2E/DX2 ! ! A6 A(7,1,13) 105.9028 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.3581 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.562 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.4155 estimate D2E/DX2 ! ! A10 A(3,2,8) 107.978 estimate D2E/DX2 ! ! A11 A(3,2,14) 110.3445 estimate D2E/DX2 ! ! A12 A(8,2,14) 105.9028 estimate D2E/DX2 ! ! A13 A(2,3,4) 121.9021 estimate D2E/DX2 ! ! A14 A(2,3,9) 115.6734 estimate D2E/DX2 ! ! A15 A(4,3,9) 122.399 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.6052 estimate D2E/DX2 ! ! A17 A(3,4,10) 122.405 estimate D2E/DX2 ! ! A18 A(5,4,10) 116.9897 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.6051 estimate D2E/DX2 ! ! A20 A(4,5,11) 116.9897 estimate D2E/DX2 ! ! A21 A(6,5,11) 122.4051 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.9022 estimate D2E/DX2 ! ! A23 A(1,6,12) 115.6735 estimate D2E/DX2 ! ! A24 A(5,6,12) 122.3989 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -32.7062 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 87.9749 estimate D2E/DX2 ! ! D3 D(6,1,2,14) -156.331 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 87.975 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -151.3439 estimate D2E/DX2 ! ! D6 D(7,1,2,14) -35.6498 estimate D2E/DX2 ! ! D7 D(13,1,2,3) -156.3309 estimate D2E/DX2 ! ! D8 D(13,1,2,8) -35.6498 estimate D2E/DX2 ! ! D9 D(13,1,2,14) 80.0443 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 23.4558 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -158.3375 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -98.117 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 80.0898 estimate D2E/DX2 ! ! D14 D(13,1,6,5) 146.5704 estimate D2E/DX2 ! ! D15 D(13,1,6,12) -35.2229 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 23.4562 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -158.3372 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -98.1164 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 80.0902 estimate D2E/DX2 ! ! D20 D(14,2,3,4) 146.5709 estimate D2E/DX2 ! ! D21 D(14,2,3,9) -35.2224 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -1.5625 estimate D2E/DX2 ! ! D23 D(2,3,4,10) 178.588 estimate D2E/DX2 ! ! D24 D(9,3,4,5) -179.6481 estimate D2E/DX2 ! ! D25 D(9,3,4,10) 0.5023 estimate D2E/DX2 ! ! D26 D(3,4,5,6) -10.681 estimate D2E/DX2 ! ! D27 D(3,4,5,11) 169.1765 estimate D2E/DX2 ! ! D28 D(10,4,5,6) 169.1764 estimate D2E/DX2 ! ! D29 D(10,4,5,11) -10.966 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -1.562 estimate D2E/DX2 ! ! D31 D(4,5,6,12) -179.6478 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 178.5883 estimate D2E/DX2 ! ! D33 D(11,5,6,12) 0.5025 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 -1.202094 -0.747744 0.184985 2 6 0 -1.202089 0.747752 -0.184986 3 6 0 0.120908 1.419001 0.048860 4 6 0 1.271210 0.727921 0.080561 5 6 0 1.271206 -0.727929 -0.080563 6 6 0 0.120899 -1.419001 -0.048857 7 1 0 -1.461417 -0.865376 1.259968 8 1 0 -1.461406 0.865384 -1.259970 9 1 0 0.087552 2.499715 0.159634 10 1 0 2.235562 1.208141 0.226841 11 1 0 2.235554 -1.208154 -0.226845 12 1 0 0.087538 -2.499716 -0.159626 13 1 0 -2.001816 -1.266323 -0.378545 14 1 0 -2.001811 1.266336 0.378539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540580 0.000000 3 C 2.542371 1.501859 0.000000 4 C 2.881965 2.487592 1.342308 0.000000 5 C 2.487593 2.881966 2.439107 1.464739 0.000000 6 C 1.501858 2.542370 2.839684 2.439106 1.342308 7 H 1.112059 2.181129 3.031322 3.375922 3.046825 8 H 2.181128 1.112058 2.126792 3.046820 3.375917 9 H 3.494255 2.202569 1.086888 2.132265 3.446218 10 H 3.955340 3.492707 2.132581 1.087191 2.184685 11 H 3.492707 3.955339 3.383738 2.184684 1.087190 12 H 2.202570 3.494257 3.924401 3.446217 2.132264 13 H 1.107269 2.175667 3.449579 3.860115 3.330366 14 H 2.175667 1.107269 2.153586 3.330368 3.860118 6 7 8 9 10 6 C 0.000000 7 H 2.126793 0.000000 8 H 3.031320 3.057060 0.000000 9 H 3.924400 3.864438 2.661876 0.000000 10 H 3.383738 4.362852 3.999458 2.507315 0.000000 11 H 2.132581 3.999463 4.362845 4.302508 2.458518 12 H 1.086889 2.661875 3.864438 5.009614 4.302507 13 H 2.153584 1.771303 2.369204 4.340292 4.944172 14 H 3.449580 2.369206 1.771302 2.436100 4.240487 11 12 13 14 11 H 0.000000 12 H 2.507314 0.000000 13 H 4.240484 2.436100 0.000000 14 H 4.944174 4.340294 2.643395 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 1.202090 -0.747750 -0.184985 2 6 0 1.202092 0.747746 0.184986 3 6 0 -0.120902 1.419001 -0.048860 4 6 0 -1.271207 0.727927 -0.080561 5 6 0 -1.271209 -0.727923 0.080563 6 6 0 -0.120906 -1.419001 0.048857 7 1 0 1.461413 -0.865383 -1.259968 8 1 0 1.461410 0.865377 1.259970 9 1 0 -0.087541 2.499715 -0.159634 10 1 0 -2.235557 1.208151 -0.226841 11 1 0 -2.235560 -1.208144 0.226845 12 1 0 -0.087550 -2.499716 0.159626 13 1 0 2.001810 -1.266332 0.378545 14 1 0 2.001817 1.266327 -0.378539 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833497 5.0087162 2.6464832 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.271621756352 -1.413042156349 -0.349571160485 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 2.271621756352 -1.413042156349 -0.349571160485 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 2.271621756352 -1.413042156349 -0.349571160485 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.271621756352 -1.413042156349 -0.349571160485 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.271625343419 1.413035716490 0.349572706625 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.271625343419 1.413035716490 0.349572706625 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.271625343419 1.413035716490 0.349572706625 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.271625343419 1.413035716490 0.349572706625 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.228470810149 2.681524025536 -0.092332190646 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.228470810149 2.681524025536 -0.092332190646 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.228470810149 2.681524025536 -0.092332190646 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.228470810149 2.681524025536 -0.092332190646 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.402232584131 1.375582116401 -0.152238398785 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 -2.402232584131 1.375582116401 -0.152238398785 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 -2.402232584131 1.375582116401 -0.152238398785 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.402232584131 1.375582116401 -0.152238398785 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.402237715344 -1.375575674166 0.152241834650 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -2.402237715344 -1.375575674166 0.152241834650 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -2.402237715344 -1.375575674166 0.152241834650 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.402237715344 -1.375575674166 0.152241834650 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.228478540450 -2.681522519067 0.092326177881 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -0.228478540450 -2.681522519067 0.092326177881 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -0.228478540450 -2.681522519067 0.092326177881 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.228478540450 -2.681522519067 0.092326177881 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 2.761670180950 -1.635336681235 -2.380994627993 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 2.761670180950 -1.635336681235 -2.380994627993 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 2.761664480371 1.635325720579 2.380998063859 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 2.761664480371 1.635325720579 2.380998063859 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.165427685069 4.723777222738 -0.301664713290 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.165427685069 4.723777222738 -0.301664713290 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -4.224589573908 2.283074805833 -0.428667537503 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 -4.224589573908 2.283074805833 -0.428667537503 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -4.224595518068 -2.283061000449 0.428674752821 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -4.224595518068 -2.283061000449 0.428674752821 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.165444807133 -4.723778187543 0.301649251895 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.165444807133 -4.723778187543 0.301649251895 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.782872798515 -2.393021415491 0.715346207180 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.782872798515 -2.393021415491 0.715346207180 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.782885426155 2.393010482489 -0.715335212410 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 3.782885426155 2.393010482489 -0.715335212410 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 218.3742873265 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417427010 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 -- -10.18631 -10.18611 -10.18068 -10.18067 -10.17820 Alpha occ. eigenvalues -- -10.17788 -0.83033 -0.73572 -0.73536 -0.61220 Alpha occ. eigenvalues -- -0.58446 -0.50003 -0.47835 -0.44084 -0.41871 Alpha occ. eigenvalues -- -0.40869 -0.38388 -0.36357 -0.32908 -0.31183 Alpha occ. eigenvalues -- -0.30069 -0.20326 Alpha virt. eigenvalues -- -0.01722 0.08837 0.09753 0.13413 0.13703 Alpha virt. eigenvalues -- 0.14997 0.16854 0.17486 0.19442 0.21599 Alpha virt. eigenvalues -- 0.23695 0.26264 0.26645 0.34701 0.42514 Alpha virt. eigenvalues -- 0.48709 0.50154 0.52891 0.54723 0.58423 Alpha virt. eigenvalues -- 0.58817 0.60850 0.61081 0.63701 0.64827 Alpha virt. eigenvalues -- 0.65606 0.66084 0.71696 0.73291 0.76721 Alpha virt. eigenvalues -- 0.83293 0.85243 0.85690 0.86743 0.87673 Alpha virt. eigenvalues -- 0.90706 0.91015 0.93846 0.94479 0.96799 Alpha virt. eigenvalues -- 1.04710 1.06101 1.07622 1.16820 1.23553 Alpha virt. eigenvalues -- 1.34786 1.36562 1.41142 1.49502 1.51541 Alpha virt. eigenvalues -- 1.58339 1.62052 1.72417 1.75242 1.85148 Alpha virt. eigenvalues -- 1.87232 1.87544 1.93265 1.96208 2.00907 Alpha virt. eigenvalues -- 2.04282 2.06385 2.16611 2.19669 2.21812 Alpha virt. eigenvalues -- 2.23963 2.33839 2.36183 2.39477 2.51284 Alpha virt. eigenvalues -- 2.53993 2.56750 2.61857 2.67865 2.69152 Alpha virt. eigenvalues -- 2.74929 2.96023 3.20030 4.09493 4.16567 Alpha virt. eigenvalues -- 4.17131 4.36375 4.39076 4.62021 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18631 -10.18611 -10.18068 -10.18067 -10.17820 1 1 C 1S 0.70213 -0.70190 -0.01610 0.01643 0.00214 2 2S 0.03527 -0.03578 -0.00102 0.00091 0.00006 3 2PX -0.00006 0.00004 0.00020 -0.00011 0.00004 4 2PY -0.00004 -0.00005 -0.00003 -0.00012 0.00001 5 2PZ -0.00003 -0.00003 0.00000 0.00012 0.00002 6 3S -0.01080 0.01910 0.00272 -0.00360 -0.00062 7 3PX 0.00093 -0.00150 -0.00156 0.00153 0.00027 8 3PY 0.00118 0.00224 -0.00009 0.00016 -0.00001 9 3PZ 0.00016 0.00088 -0.00013 -0.00072 -0.00013 10 4XX -0.00643 0.00621 -0.00009 0.00007 0.00004 11 4YY -0.00663 0.00604 -0.00003 0.00002 0.00002 12 4ZZ -0.00635 0.00613 0.00006 -0.00012 -0.00004 13 4XY -0.00003 -0.00001 -0.00015 0.00012 0.00004 14 4XZ 0.00002 -0.00006 0.00005 -0.00002 -0.00002 15 4YZ -0.00009 -0.00002 0.00005 -0.00002 -0.00002 16 2 C 1S 0.70172 0.70231 -0.01540 -0.01708 0.00214 17 2S 0.03524 0.03580 -0.00098 -0.00095 0.00006 18 2PX -0.00006 -0.00004 0.00020 0.00012 0.00004 19 2PY 0.00004 -0.00005 0.00004 -0.00012 -0.00001 20 2PZ 0.00003 -0.00003 -0.00001 0.00012 -0.00002 21 3S -0.01079 -0.01911 0.00256 0.00371 -0.00062 22 3PX 0.00093 0.00150 -0.00149 -0.00159 0.00027 23 3PY -0.00118 0.00224 0.00009 0.00016 0.00001 24 3PZ -0.00016 0.00088 0.00016 -0.00072 0.00013 25 4XX -0.00642 -0.00621 -0.00008 -0.00008 0.00004 26 4YY -0.00663 -0.00604 -0.00003 -0.00002 0.00002 27 4ZZ -0.00634 -0.00614 0.00006 0.00012 -0.00004 28 4XY 0.00003 -0.00001 0.00014 0.00012 -0.00004 29 4XZ -0.00002 -0.00006 -0.00004 -0.00002 0.00002 30 4YZ -0.00009 0.00002 0.00005 0.00002 -0.00002 31 3 C 1S 0.01569 0.01664 0.67730 0.70820 -0.11790 32 2S 0.00050 0.00064 0.03367 0.03531 -0.00634 33 2PX -0.00015 -0.00007 0.00009 0.00013 0.00021 34 2PY 0.00014 0.00001 -0.00009 -0.00012 0.00021 35 2PZ 0.00000 -0.00003 0.00002 0.00004 -0.00002 36 3S 0.00313 0.00515 -0.00997 -0.01158 0.00525 37 3PX 0.00192 0.00167 -0.00010 -0.00007 -0.00117 38 3PY -0.00123 -0.00216 0.00155 0.00208 -0.00155 39 3PZ 0.00025 0.00037 -0.00028 -0.00021 0.00010 40 4XX -0.00044 -0.00041 -0.00624 -0.00658 0.00090 41 4YY -0.00023 -0.00027 -0.00635 -0.00662 0.00098 42 4ZZ -0.00033 -0.00025 -0.00654 -0.00678 0.00100 43 4XY 0.00008 0.00011 0.00012 0.00010 -0.00002 44 4XZ -0.00002 -0.00005 0.00001 0.00003 -0.00001 45 4YZ 0.00004 -0.00004 -0.00001 -0.00002 0.00000 46 4 C 1S 0.00049 0.00100 0.11535 0.10675 0.69198 47 2S -0.00012 0.00018 0.00525 0.00492 0.03439 48 2PX -0.00011 0.00000 -0.00024 -0.00024 0.00010 49 2PY 0.00001 -0.00004 -0.00004 -0.00019 0.00007 50 2PZ 0.00000 -0.00005 -0.00002 0.00000 0.00000 51 3S 0.00038 -0.00280 0.00221 0.00354 -0.00820 52 3PX 0.00013 -0.00131 0.00153 0.00240 -0.00130 53 3PY 0.00035 0.00147 0.00024 0.00019 -0.00070 54 3PZ -0.00001 -0.00014 0.00018 0.00017 -0.00010 55 4XX 0.00000 0.00005 -0.00125 -0.00119 -0.00650 56 4YY 0.00002 0.00002 -0.00130 -0.00120 -0.00680 57 4ZZ -0.00010 0.00005 -0.00126 -0.00114 -0.00676 58 4XY 0.00004 0.00001 -0.00007 -0.00001 0.00007 59 4XZ 0.00001 0.00002 0.00000 0.00001 0.00004 60 4YZ -0.00001 -0.00001 0.00000 0.00001 0.00002 61 5 C 1S 0.00049 -0.00100 0.11968 -0.10186 0.69198 62 2S -0.00012 -0.00018 0.00545 -0.00469 0.03439 63 2PX -0.00011 0.00000 -0.00025 0.00023 0.00010 64 2PY -0.00001 -0.00004 0.00004 -0.00019 -0.00007 65 2PZ 0.00000 -0.00005 0.00002 0.00000 0.00000 66 3S 0.00038 0.00280 0.00235 -0.00345 -0.00820 67 3PX 0.00013 0.00131 0.00163 -0.00234 -0.00130 68 3PY -0.00035 0.00147 -0.00025 0.00018 0.00070 69 3PZ 0.00001 -0.00014 -0.00019 0.00016 0.00010 70 4XX 0.00000 -0.00005 -0.00130 0.00113 -0.00650 71 4YY 0.00002 -0.00002 -0.00135 0.00114 -0.00680 72 4ZZ -0.00010 -0.00005 -0.00130 0.00108 -0.00676 73 4XY -0.00004 0.00001 0.00007 0.00000 -0.00007 74 4XZ -0.00001 0.00002 0.00000 0.00001 -0.00004 75 4YZ -0.00001 0.00001 0.00000 -0.00001 0.00002 76 6 C 1S 0.01570 -0.01663 0.70613 -0.67946 -0.11790 77 2S 0.00050 -0.00064 0.03511 -0.03388 -0.00634 78 2PX -0.00015 0.00007 0.00010 -0.00013 0.00021 79 2PY -0.00014 0.00001 0.00009 -0.00012 -0.00021 80 2PZ 0.00000 -0.00003 -0.00002 0.00004 0.00002 81 3S 0.00313 -0.00515 -0.01044 0.01115 0.00525 82 3PX 0.00192 -0.00167 -0.00010 0.00006 -0.00117 83 3PY 0.00123 -0.00216 -0.00163 0.00201 0.00155 84 3PZ -0.00025 0.00037 0.00029 -0.00020 -0.00010 85 4XX -0.00044 0.00041 -0.00651 0.00632 0.00090 86 4YY -0.00023 0.00027 -0.00661 0.00635 0.00098 87 4ZZ -0.00033 0.00025 -0.00682 0.00650 0.00100 88 4XY -0.00008 0.00011 -0.00012 0.00010 0.00002 89 4XZ 0.00002 -0.00005 -0.00001 0.00003 0.00001 90 4YZ 0.00004 0.00004 -0.00001 0.00001 0.00000 91 7 H 1S -0.00007 -0.00025 -0.00020 0.00011 0.00001 92 2S 0.00205 -0.00191 0.00017 -0.00051 -0.00008 93 8 H 1S -0.00007 0.00025 -0.00020 -0.00012 0.00001 94 2S 0.00205 0.00191 0.00015 0.00052 -0.00008 95 9 H 1S -0.00008 -0.00004 -0.00029 -0.00030 0.00003 96 2S 0.00035 0.00029 0.00104 0.00100 0.00009 97 10 H 1S -0.00003 -0.00007 -0.00006 -0.00002 -0.00032 98 2S 0.00011 -0.00040 0.00052 0.00053 0.00115 99 11 H 1S -0.00003 0.00007 -0.00006 0.00001 -0.00032 100 2S 0.00011 0.00040 0.00054 -0.00051 0.00115 101 12 H 1S -0.00008 0.00004 -0.00030 0.00028 0.00003 102 2S 0.00035 -0.00029 0.00108 -0.00095 0.00009 103 13 H 1S -0.00006 -0.00018 -0.00001 0.00010 0.00002 104 2S 0.00177 -0.00206 0.00039 0.00012 0.00007 105 14 H 1S -0.00006 0.00018 -0.00001 -0.00010 0.00002 106 2S 0.00177 0.00206 0.00040 -0.00010 0.00007 6 7 8 9 10 O O O O O Eigenvalues -- -10.17788 -0.83033 -0.73572 -0.73536 -0.61220 1 1 C 1S -0.00159 -0.08891 -0.11037 0.06493 -0.09969 2 2S -0.00028 0.16585 0.21368 -0.12519 0.20105 3 2PX -0.00004 -0.03812 0.02305 0.04490 0.01753 4 2PY 0.00000 0.01953 0.03977 0.06589 -0.09941 5 2PZ -0.00002 0.01080 0.00826 -0.00042 -0.02966 6 3S 0.00343 0.13043 0.18390 -0.10933 0.19909 7 3PX -0.00111 -0.00741 0.01053 0.00691 0.01096 8 3PY 0.00058 0.00399 0.00529 0.01485 -0.03772 9 3PZ 0.00049 -0.00117 0.00155 0.00203 -0.01323 10 4XX -0.00009 0.00180 -0.00533 -0.00610 -0.00042 11 4YY -0.00005 0.00131 0.00352 0.00675 -0.01030 12 4ZZ -0.00004 -0.00319 0.00002 0.00075 0.00399 13 4XY -0.00001 0.00046 -0.00175 -0.00408 -0.00252 14 4XZ -0.00002 -0.00095 0.00126 0.00099 0.00146 15 4YZ 0.00004 0.00087 0.00150 0.00243 -0.00408 16 2 C 1S 0.00159 -0.08891 -0.11036 -0.06494 0.09969 17 2S 0.00028 0.16585 0.21367 0.12519 -0.20105 18 2PX 0.00004 -0.03812 0.02305 -0.04490 -0.01753 19 2PY 0.00000 -0.01953 -0.03978 0.06589 -0.09941 20 2PZ -0.00002 -0.01080 -0.00826 -0.00042 -0.02966 21 3S -0.00343 0.13043 0.18390 0.10934 -0.19910 22 3PX 0.00111 -0.00741 0.01053 -0.00691 -0.01096 23 3PY 0.00058 -0.00399 -0.00529 0.01485 -0.03772 24 3PZ 0.00049 0.00117 -0.00155 0.00203 -0.01323 25 4XX 0.00009 0.00180 -0.00533 0.00610 0.00042 26 4YY 0.00005 0.00131 0.00352 -0.00675 0.01030 27 4ZZ 0.00004 -0.00319 0.00002 -0.00075 -0.00399 28 4XY -0.00001 -0.00046 0.00175 -0.00408 -0.00252 29 4XZ -0.00002 0.00095 -0.00126 0.00099 0.00146 30 4YZ -0.00004 0.00087 0.00150 -0.00243 0.00408 31 3 C 1S -0.10469 -0.09344 0.01373 -0.12703 -0.01629 32 2S -0.00569 0.17796 -0.02669 0.24752 0.03183 33 2PX 0.00014 -0.00902 0.11129 -0.01551 -0.17692 34 2PY 0.00015 -0.05393 0.01227 -0.01929 -0.00991 35 2PZ 0.00001 0.00480 0.00838 0.00447 -0.02488 36 3S 0.00857 0.11452 -0.02390 0.19633 0.04511 37 3PX -0.00106 0.00190 0.01987 0.00160 -0.04358 38 3PY -0.00328 -0.00372 0.00461 0.00223 -0.00773 39 3PZ 0.00016 0.00039 0.00141 0.00040 -0.00631 40 4XX 0.00067 0.00322 0.00218 0.00281 -0.00229 41 4YY 0.00078 0.00207 -0.00012 0.00072 0.00003 42 4ZZ 0.00089 -0.00995 0.00166 -0.01209 -0.00186 43 4XY -0.00005 0.00092 -0.00963 0.00153 0.00825 44 4XZ -0.00003 0.00144 0.00122 0.00184 -0.00178 45 4YZ 0.00001 -0.00130 -0.00062 -0.00177 0.00138 46 4 C 1S 0.69435 -0.09458 0.10666 -0.07112 -0.08166 47 2S 0.03508 0.18048 -0.20839 0.14125 0.16625 48 2PX 0.00019 0.05321 0.00147 0.06320 0.01276 49 2PY -0.00030 -0.02130 0.04047 0.08254 0.10009 50 2PZ 0.00003 0.00608 -0.00474 -0.00072 -0.01327 51 3S -0.01776 0.11776 -0.15104 0.09259 0.12214 52 3PX -0.00407 0.00427 0.01017 -0.01017 -0.02883 53 3PY 0.00310 -0.00420 0.00770 0.01913 0.02989 54 3PZ -0.00057 0.00032 -0.00006 -0.00161 -0.00664 55 4XX -0.00622 0.00286 0.00107 0.00650 0.00382 56 4YY -0.00607 0.00287 -0.00517 -0.00716 -0.00766 57 4ZZ -0.00650 -0.01026 0.01054 -0.00639 -0.00662 58 4XY 0.00016 0.00053 0.00090 0.00511 -0.00013 59 4XZ 0.00000 0.00116 -0.00116 0.00108 0.00079 60 4YZ -0.00006 -0.00143 0.00213 0.00023 0.00007 61 5 C 1S -0.69435 -0.09458 0.10666 0.07113 0.08166 62 2S -0.03508 0.18048 -0.20839 -0.14126 -0.16625 63 2PX -0.00019 0.05321 0.00148 -0.06320 -0.01275 64 2PY -0.00030 0.02130 -0.04047 0.08254 0.10009 65 2PZ 0.00003 -0.00608 0.00474 -0.00072 -0.01327 66 3S 0.01776 0.11776 -0.15104 -0.09259 -0.12214 67 3PX 0.00407 0.00427 0.01017 0.01017 0.02883 68 3PY 0.00310 0.00420 -0.00770 0.01913 0.02989 69 3PZ -0.00057 -0.00032 0.00006 -0.00161 -0.00664 70 4XX 0.00622 0.00286 0.00107 -0.00650 -0.00382 71 4YY 0.00607 0.00287 -0.00517 0.00716 0.00766 72 4ZZ 0.00650 -0.01026 0.01054 0.00639 0.00662 73 4XY 0.00016 -0.00053 -0.00090 0.00511 -0.00013 74 4XZ 0.00000 -0.00116 0.00116 0.00108 0.00079 75 4YZ 0.00006 -0.00143 0.00213 -0.00023 -0.00007 76 6 C 1S 0.10469 -0.09344 0.01372 0.12703 0.01628 77 2S 0.00569 0.17796 -0.02668 -0.24752 -0.03183 78 2PX -0.00014 -0.00902 0.11129 0.01551 0.17692 79 2PY 0.00015 0.05393 -0.01226 -0.01929 -0.00991 80 2PZ 0.00001 -0.00480 -0.00838 0.00447 -0.02488 81 3S -0.00857 0.11452 -0.02389 -0.19633 -0.04511 82 3PX 0.00106 0.00190 0.01987 -0.00160 0.04358 83 3PY -0.00328 0.00372 -0.00461 0.00223 -0.00773 84 3PZ 0.00016 -0.00039 -0.00141 0.00040 -0.00631 85 4XX -0.00067 0.00322 0.00218 -0.00281 0.00229 86 4YY -0.00078 0.00207 -0.00012 -0.00072 -0.00003 87 4ZZ -0.00089 -0.00995 0.00166 0.01209 0.00186 88 4XY -0.00005 -0.00092 0.00963 0.00153 0.00825 89 4XZ -0.00003 -0.00144 -0.00122 0.00184 -0.00178 90 4YZ -0.00001 -0.00130 -0.00062 0.00177 -0.00138 91 7 H 1S -0.00010 0.04226 0.06652 -0.03888 0.09246 92 2S 0.00014 0.00201 0.01521 -0.00591 0.03349 93 8 H 1S 0.00010 0.04226 0.06652 0.03889 -0.09246 94 2S -0.00014 0.00201 0.01521 0.00591 -0.03349 95 9 H 1S 0.00007 0.03729 -0.00382 0.07613 0.00677 96 2S 0.00029 0.00380 -0.00141 0.01651 0.00274 97 10 H 1S -0.00031 0.03718 -0.06378 0.03935 0.07809 98 2S 0.00038 0.00395 -0.01384 0.00178 0.02240 99 11 H 1S 0.00031 0.03718 -0.06378 -0.03935 -0.07809 100 2S -0.00038 0.00395 -0.01384 -0.00178 -0.02240 101 12 H 1S -0.00007 0.03729 -0.00382 -0.07613 -0.00676 102 2S -0.00029 0.00380 -0.00141 -0.01651 -0.00274 103 13 H 1S -0.00008 0.03979 0.07055 -0.04055 0.09371 104 2S -0.00012 0.00520 0.01518 -0.00874 0.03608 105 14 H 1S 0.00008 0.03979 0.07055 0.04055 -0.09371 106 2S 0.00012 0.00520 0.01518 0.00874 -0.03608 11 12 13 14 15 O O O O O Eigenvalues -- -0.58446 -0.50003 -0.47835 -0.44084 -0.41871 1 1 C 1S 0.04043 -0.00303 0.04343 -0.02257 -0.00070 2 2S -0.08261 0.00619 -0.08760 0.04653 0.00316 3 2PX -0.10326 0.12512 -0.07737 0.09901 -0.19091 4 2PY -0.08684 -0.08658 -0.00648 -0.07732 -0.14975 5 2PZ 0.00358 -0.00631 0.16417 0.23598 -0.02648 6 3S -0.07790 0.01169 -0.11524 0.06511 0.01012 7 3PX -0.04004 0.05302 -0.03575 0.03749 -0.07961 8 3PY -0.02382 -0.04006 -0.00489 -0.04032 -0.07387 9 3PZ 0.00004 0.00429 0.06909 0.10587 -0.00648 10 4XX 0.00746 -0.00258 0.00410 0.00347 0.00128 11 4YY -0.00147 0.00202 0.00765 -0.00315 -0.00131 12 4ZZ -0.00304 0.00465 -0.00845 -0.00311 -0.00161 13 4XY 0.00580 0.00249 0.00753 -0.01000 0.00378 14 4XZ -0.00291 0.00367 0.00086 0.00735 -0.00350 15 4YZ -0.00229 -0.00311 0.00148 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V Eigenvalues -- 2.39477 2.51284 2.53993 2.56750 2.61857 1 1 C 1S -0.00205 0.04465 -0.03605 0.01649 -0.05080 2 2S -0.04520 0.13655 0.04507 0.11845 -0.17686 3 2PX -0.02186 0.13272 -0.08706 0.07684 -0.05747 4 2PY -0.03563 0.04927 0.05666 0.10172 0.13698 5 2PZ -0.00299 -0.04167 0.04881 -0.00588 0.02195 6 3S 0.00376 -1.27608 0.51151 -0.57996 2.23047 7 3PX -0.24920 0.69539 -0.28681 0.35218 -0.42350 8 3PY 0.30430 0.23144 -0.16988 -0.05899 0.73626 9 3PZ -0.43150 -0.22408 0.00121 0.11126 0.33687 10 4XX -0.13449 -0.46381 0.16049 -0.13355 -0.20307 11 4YY -0.20572 0.16304 0.16605 -0.01206 0.32786 12 4ZZ 0.34180 0.33644 -0.43823 0.14259 -0.19027 13 4XY 0.18089 -0.10530 0.55662 -0.09548 -0.07405 14 4XZ -0.55136 0.06335 0.05466 -0.08451 -0.03786 15 4YZ 0.37620 0.07705 0.11477 -0.12382 0.18959 16 2 C 1S -0.00205 0.04465 0.03605 0.01649 0.05080 17 2S -0.04520 0.13655 -0.04507 0.11844 0.17686 18 2PX -0.02186 0.13272 0.08705 0.07684 0.05747 19 2PY 0.03563 -0.04927 0.05667 -0.10172 0.13698 20 2PZ 0.00300 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0.53259 0.16343 61 5 C 1S -0.01060 0.02596 0.03704 0.01355 -0.09666 62 2S -0.05512 0.16987 0.08703 0.03996 -0.39150 63 2PX 0.02700 0.00920 0.03186 -0.12368 0.07003 64 2PY -0.01157 0.04365 -0.18732 0.12526 0.20094 65 2PZ 0.02134 0.01149 0.06232 -0.03666 -0.02443 66 3S 0.75351 -0.92416 -1.18192 -0.73061 4.64292 67 3PX 0.35129 -0.55865 -0.58423 -0.45635 1.68056 68 3PY -0.15399 0.00766 -0.42945 -0.00333 1.63170 69 3PZ -0.00442 0.07505 0.09543 -0.00256 -0.26475 70 4XX 0.17754 -0.28770 0.20686 -0.18147 0.09916 71 4YY -0.04569 0.05904 -0.36241 0.07489 0.56329 72 4ZZ -0.11908 0.26160 0.19924 0.07252 -0.64918 73 4XY -0.00104 -0.07536 0.29671 0.06972 0.32464 74 4XZ 0.07978 0.19069 0.06395 -0.36951 -0.08395 75 4YZ 0.07447 -0.07654 -0.02025 0.53259 -0.16343 76 6 C 1S 0.01499 -0.06417 0.03365 -0.03518 0.04121 77 2S 0.08162 -0.23424 -0.05339 -0.14312 0.28477 78 2PX -0.00745 0.07715 -0.30881 -0.03885 0.11427 79 2PY -0.02867 0.06244 -0.06266 0.04915 0.00576 80 2PZ -0.02875 -0.05055 0.04306 0.06932 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0.55646 101 12 H 1S 0.01200 -0.31540 0.01758 -0.00460 0.11500 102 2S -0.15451 0.27864 0.07567 0.18278 -0.27775 103 13 H 1S 0.48033 0.11437 0.13878 -0.02120 -0.03078 104 2S 0.02031 -0.09244 -0.07772 -0.08194 -0.07206 105 14 H 1S 0.48033 0.11438 -0.13878 -0.02120 0.03079 106 2S 0.02031 -0.09244 0.07772 -0.08194 0.07206 96 97 98 99 100 V V V V V Eigenvalues -- 2.67865 2.69152 2.74929 2.96023 3.20030 1 1 C 1S 0.01128 0.01256 0.04064 0.00200 0.04642 2 2S -0.19384 -0.01813 -0.10940 0.00236 0.02298 3 2PX -0.11357 0.07550 0.20451 -0.12034 0.13436 4 2PY -0.23131 0.09800 0.09654 -0.14955 0.06514 5 2PZ -0.03786 -0.01891 -0.03745 -0.00373 -0.02641 6 3S 0.75055 -0.15715 -0.76862 0.22393 -1.45116 7 3PX -0.71966 0.11427 0.38356 -0.52899 0.40299 8 3PY -0.60691 -0.11560 0.26347 -0.77377 -0.05085 9 3PZ 0.04501 0.12858 -0.08971 -0.06980 -0.15602 10 4XX 0.56003 0.09464 -0.19130 0.36833 0.01790 11 4YY -0.60203 -0.16004 0.08221 -0.36389 -0.06005 12 4ZZ 0.13250 0.12335 0.19623 0.02653 0.16512 13 4XY 0.09357 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1.51604 -0.72011 54 3PZ -0.16344 -0.06154 0.01676 -0.13973 0.13635 55 4XX -0.48031 -0.20577 0.52541 0.62873 -0.36381 56 4YY 0.13592 -0.13666 -0.29272 -0.50937 0.49414 57 4ZZ 0.39190 0.27613 -0.15108 -0.06873 -0.33062 58 4XY -0.16994 -0.45923 0.09810 0.50834 0.63107 59 4XZ -0.11272 -0.08320 0.08975 -0.01950 -0.07742 60 4YZ -0.01797 -0.14821 -0.00401 0.07909 -0.07720 61 5 C 1S -0.05499 0.02916 -0.02169 -0.00170 0.06891 62 2S -0.25855 -0.14797 0.12173 -0.12395 -0.12086 63 2PX 0.12382 -0.40747 0.20007 -0.30917 -0.09482 64 2PY -0.12484 0.32694 0.02918 0.35798 -0.04434 65 2PZ -0.01394 0.00151 -0.02695 -0.01023 0.01971 66 3S 2.80169 -1.17304 0.94709 -0.19913 -2.16074 67 3PX 1.67899 -0.58105 0.38110 -0.92206 -0.91589 68 3PY 0.30887 0.23182 -0.46179 1.51605 -0.72011 69 3PZ -0.16344 0.06154 -0.01676 -0.13972 0.13635 70 4XX 0.48031 -0.20578 0.52541 -0.62872 0.36382 71 4YY -0.13593 -0.13666 -0.29271 0.50936 -0.49415 72 4ZZ -0.39190 0.27613 -0.15108 0.06873 0.33062 73 4XY -0.16994 0.45923 -0.09810 0.50834 0.63107 74 4XZ -0.11273 0.08320 -0.08976 -0.01949 -0.07742 75 4YZ 0.01797 -0.14822 -0.00401 -0.07909 0.07720 76 6 C 1S 0.05982 -0.05417 -0.01269 -0.00389 -0.04816 77 2S 0.07944 0.15248 -0.01961 0.19187 0.07409 78 2PX 0.15925 -0.29338 0.30357 -0.41226 -0.17707 79 2PY -0.20624 0.20713 -0.06050 0.18932 0.08326 80 2PZ 0.00648 -0.00994 -0.01994 0.01457 0.00179 81 3S -3.00041 1.35264 -0.16005 0.73256 1.78411 82 3PX 0.05484 -0.58149 1.00606 -1.43685 0.16997 83 3PY -1.22046 0.56761 -0.00259 0.05639 0.85132 84 3PZ 0.16898 -0.05267 -0.07951 0.22513 -0.09932 85 4XX -0.21569 0.68299 0.29607 0.13871 0.62298 86 4YY -0.23341 -0.34933 -0.40757 0.04551 -0.50559 87 4ZZ 0.39452 -0.41659 -0.00536 -0.09945 -0.22890 88 4XY 0.03757 -0.42091 0.68197 -0.68645 0.05451 89 4XZ -0.00394 0.05504 -0.10115 0.02794 -0.13930 90 4YZ 0.10767 0.00886 0.01539 0.08062 0.01792 91 7 H 1S -0.07818 -0.01097 -0.00521 -0.03292 0.01153 92 2S 0.03980 0.05796 -0.00897 0.00764 0.02598 93 8 H 1S 0.07818 -0.01097 -0.00522 0.03292 -0.01153 94 2S -0.03980 0.05796 -0.00897 -0.00764 -0.02598 95 9 H 1S -0.15179 0.16006 0.21710 0.04078 -0.22389 96 2S 0.31213 0.03307 -0.09606 0.00758 -0.03987 97 10 H 1S 0.09951 -0.06199 -0.18078 0.00718 0.29050 98 2S -0.38714 -0.07418 0.10635 0.01238 0.09927 99 11 H 1S -0.09951 -0.06199 -0.18078 -0.00718 -0.29050 100 2S 0.38715 -0.07418 0.10635 -0.01238 -0.09927 101 12 H 1S 0.15179 0.16006 0.21710 -0.04078 0.22389 102 2S -0.31213 0.03307 -0.09606 -0.00758 0.03987 103 13 H 1S -0.10638 -0.08072 -0.07927 -0.01902 -0.03164 104 2S -0.03536 0.00370 -0.01541 0.02216 0.12845 105 14 H 1S 0.10638 -0.08072 -0.07927 0.01902 0.03164 106 2S 0.03536 0.00370 -0.01541 -0.02216 -0.12845 101 102 103 104 105 V V V V V Eigenvalues -- 4.09493 4.16567 4.17131 4.36375 4.39076 1 1 C 1S -0.10916 -0.10173 -0.26803 0.21113 -0.25156 2 2S 0.65481 0.47923 1.46603 -1.14484 1.35277 3 2PX -0.04870 -0.05334 0.01454 -0.09643 0.02201 4 2PY 0.00696 -0.06342 0.02083 -0.03422 -0.06113 5 2PZ 0.00103 0.02264 0.00843 0.00720 -0.01445 6 3S 0.37498 0.49179 1.04339 -1.31520 1.70432 7 3PX 0.07376 0.07338 0.01540 0.23980 -0.01029 8 3PY -0.07792 0.08890 -0.09998 0.06720 0.11137 9 3PZ 0.06358 -0.06800 -0.02998 0.05092 0.00414 10 4XX -0.37967 -0.24187 -0.99026 0.92794 -0.91066 11 4YY -0.36654 -0.38540 -0.88892 0.76210 -1.08002 12 4ZZ -0.42373 -0.39041 -1.04286 0.77954 -0.93635 13 4XY 0.04471 0.08143 0.02235 0.11038 -0.00122 14 4XZ -0.01356 -0.02405 -0.01694 -0.03967 -0.00470 15 4YZ 0.00639 -0.02843 0.02396 -0.06221 -0.05252 16 2 C 1S -0.10916 0.10172 -0.26803 0.21113 0.25155 17 2S 0.65481 -0.47920 1.46604 -1.14487 -1.35275 18 2PX -0.04870 0.05334 0.01454 -0.09643 -0.02201 19 2PY -0.00696 -0.06342 -0.02083 0.03422 -0.06113 20 2PZ -0.00103 0.02264 -0.00843 -0.00720 -0.01445 21 3S 0.37497 -0.49177 1.04340 -1.31522 -1.70430 22 3PX 0.07376 -0.07338 0.01540 0.23980 0.01029 23 3PY 0.07792 0.08891 0.09998 -0.06720 0.11137 24 3PZ -0.06358 -0.06799 0.02999 -0.05092 0.00414 25 4XX -0.37966 0.24185 -0.99027 0.92795 0.91065 26 4YY -0.36654 0.38538 -0.88893 0.76212 1.08001 27 4ZZ -0.42373 0.39039 -1.04287 0.77956 0.93633 28 4XY -0.04471 0.08143 -0.02236 -0.11038 -0.00121 29 4XZ 0.01356 -0.02405 0.01694 0.03967 -0.00470 30 4YZ 0.00639 0.02843 0.02396 -0.06221 0.05252 31 3 C 1S -0.16087 0.29555 -0.13849 -0.26720 0.05309 32 2S 1.13890 -1.82648 0.78139 1.55308 -0.20453 33 2PX -0.08440 0.01636 0.17211 0.03286 -0.17190 34 2PY -0.06924 -0.04817 0.06424 0.14178 -0.07192 35 2PZ 0.00122 0.00952 0.00281 -0.01215 -0.01320 36 3S 0.21853 -0.92547 0.64635 1.75758 -0.49672 37 3PX -0.00098 0.00704 -0.23910 0.07666 0.29157 38 3PY 0.06456 0.08766 -0.13453 -0.38698 0.17297 39 3PZ 0.01154 -0.00376 0.01991 0.05670 0.02451 40 4XX -0.56035 1.14352 -0.54873 -1.27932 0.26083 41 4YY -0.63407 1.14077 -0.56510 -1.03614 0.20623 42 4ZZ -0.62102 1.14579 -0.50534 -1.00088 0.17267 43 4XY 0.02988 0.02962 -0.16086 -0.00759 0.14301 44 4XZ 0.00875 0.00426 0.01759 -0.02206 -0.01272 45 4YZ -0.00424 -0.00612 -0.02708 0.01576 -0.00510 46 4 C 1S -0.26889 0.14336 0.19137 0.08646 -0.24383 47 2S 1.78612 -0.95044 -1.03569 -0.44277 1.42772 48 2PX 0.01780 -0.10158 0.15714 0.15344 -0.11873 49 2PY -0.03942 -0.14690 0.06951 0.10591 0.06537 50 2PZ 0.00565 0.00246 0.00429 0.00538 -0.02456 51 3S 0.60028 -0.35727 -0.90286 -0.74343 1.74782 52 3PX -0.03716 0.03772 -0.24612 -0.23495 0.34935 53 3PY 0.01699 0.14299 -0.04488 -0.03078 -0.16195 54 3PZ -0.00815 0.00065 -0.03345 -0.02570 0.04603 55 4XX -1.07720 0.45066 0.81995 0.45127 -1.00444 56 4YY -0.95443 0.63175 0.64959 0.35830 -1.15942 57 4ZZ -1.03971 0.56862 0.73377 0.30038 -0.90416 58 4XY 0.00667 -0.05385 0.07808 0.12358 -0.10720 59 4XZ -0.00893 0.00126 0.00381 0.01387 0.00877 60 4YZ -0.01476 -0.01807 0.01872 0.00942 0.02280 61 5 C 1S -0.26889 -0.14336 0.19138 0.08646 0.24383 62 2S 1.78612 0.95042 -1.03571 -0.44279 -1.42772 63 2PX 0.01780 0.10158 0.15713 0.15344 0.11872 64 2PY 0.03942 -0.14691 -0.06951 -0.10591 0.06537 65 2PZ -0.00565 0.00246 -0.00429 -0.00538 -0.02456 66 3S 0.60029 0.35725 -0.90287 -0.74345 -1.74781 67 3PX -0.03716 -0.03773 -0.24612 -0.23496 -0.34935 68 3PY -0.01699 0.14299 0.04488 0.03077 -0.16195 69 3PZ 0.00815 0.00065 0.03345 0.02570 0.04603 70 4XX -1.07720 -0.45064 0.81996 0.45129 1.00443 71 4YY -0.95443 -0.63174 0.64960 0.35832 1.15942 72 4ZZ -1.03971 -0.56860 0.73378 0.30040 0.90415 73 4XY -0.00667 -0.05385 -0.07808 -0.12359 -0.10719 74 4XZ 0.00893 0.00126 -0.00381 -0.01387 0.00877 75 4YZ -0.01476 0.01807 0.01872 0.00942 -0.02280 76 6 C 1S -0.16087 -0.29555 -0.13848 -0.26720 -0.05308 77 2S 1.13890 1.82649 0.78135 1.55308 0.20450 78 2PX -0.08440 -0.01635 0.17211 0.03286 0.17190 79 2PY 0.06924 -0.04817 -0.06424 -0.14178 -0.07192 80 2PZ -0.00122 0.00952 -0.00282 0.01215 -0.01320 81 3S 0.21853 0.92549 0.64633 1.75759 0.49669 82 3PX -0.00098 -0.00704 -0.23910 0.07666 -0.29157 83 3PY -0.06456 0.08766 0.13453 0.38698 0.17296 84 3PZ -0.01154 -0.00376 -0.01991 -0.05670 0.02451 85 4XX -0.56036 -1.14353 -0.54870 -1.27932 -0.26081 86 4YY -0.63408 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-0.02453 106 2S -0.16206 0.09942 -0.26459 0.15521 0.27025 106 V Eigenvalues -- 4.62021 1 1 C 1S -0.25035 2 2S 1.24763 3 2PX 0.06452 4 2PY -0.01956 5 2PZ -0.04239 6 3S 2.67138 7 3PX -0.31641 8 3PY 0.26468 9 3PZ 0.16840 10 4XX -0.99671 11 4YY -1.09065 12 4ZZ -0.86853 13 4XY -0.09835 14 4XZ 0.00781 15 4YZ -0.02372 16 2 C 1S 0.25035 17 2S -1.24763 18 2PX -0.06452 19 2PY -0.01956 20 2PZ -0.04239 21 3S -2.67138 22 3PX 0.31641 23 3PY 0.26468 24 3PZ 0.16840 25 4XX 0.99671 26 4YY 1.09065 27 4ZZ 0.86853 28 4XY -0.09835 29 4XZ 0.00781 30 4YZ 0.02372 31 3 C 1S -0.16903 32 2S 0.92149 33 2PX 0.08601 34 2PY 0.12297 35 2PZ -0.00988 36 3S 2.13616 37 3PX 0.06482 38 3PY -0.63052 39 3PZ 0.06440 40 4XX -0.95349 41 4YY -0.66612 42 4ZZ -0.59247 43 4XY -0.01990 44 4XZ -0.05762 45 4YZ -0.00375 46 4 C 1S 0.20041 47 2S -1.05642 48 2PX 0.16017 49 2PY -0.02018 50 2PZ 0.00738 51 3S -2.26530 52 3PX -0.67273 53 3PY 0.40383 54 3PZ -0.07400 55 4XX 0.85265 56 4YY 1.00352 57 4ZZ 0.70188 58 4XY 0.15698 59 4XZ -0.00581 60 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-0.00065 0.00000 0.00000 0.00000 0.00000 106 2S -0.00272 0.00000 -0.00014 0.00000 0.00001 101 102 103 104 105 101 12 H 1S 0.21682 102 2S 0.11415 0.15950 103 13 H 1S -0.00001 -0.00065 0.21418 104 2S -0.00076 -0.00272 0.11420 0.15839 105 14 H 1S 0.00000 0.00000 0.00000 0.00012 0.21418 106 2S 0.00000 -0.00015 0.00012 0.00105 0.11420 106 106 2S 0.15839 Gross orbital populations: 1 1 1 C 1S 1.99209 2 2S 0.67957 3 2PX 0.70644 4 2PY 0.69338 5 2PZ 0.70841 6 3S 0.59897 7 3PX 0.30010 8 3PY 0.25672 9 3PZ 0.33747 10 4XX 0.00062 11 4YY -0.00258 12 4ZZ 0.00641 13 4XY 0.00980 14 4XZ 0.00712 15 4YZ 0.00529 16 2 C 1S 1.99209 17 2S 0.67957 18 2PX 0.70644 19 2PY 0.69338 20 2PZ 0.70841 21 3S 0.59897 22 3PX 0.30010 23 3PY 0.25672 24 3PZ 0.33747 25 4XX 0.00062 26 4YY -0.00258 27 4ZZ 0.00641 28 4XY 0.00980 29 4XZ 0.00712 30 4YZ 0.00529 31 3 C 1S 1.99186 32 2S 0.70819 33 2PX 0.74656 34 2PY 0.73948 35 2PZ 0.56640 36 3S 0.52847 37 3PX 0.17777 38 3PY 0.23347 39 3PZ 0.41766 40 4XX 0.00061 41 4YY 0.01391 42 4ZZ -0.02388 43 4XY 0.00955 44 4XZ 0.00669 45 4YZ 0.00182 46 4 C 1S 1.99184 47 2S 0.70838 48 2PX 0.76078 49 2PY 0.73432 50 2PZ 0.57778 51 3S 0.50174 52 3PX 0.19969 53 3PY 0.19939 54 3PZ 0.43308 55 4XX 0.01116 56 4YY 0.00135 57 4ZZ -0.02373 58 4XY 0.01177 59 4XZ 0.00374 60 4YZ 0.00530 61 5 C 1S 1.99184 62 2S 0.70838 63 2PX 0.76078 64 2PY 0.73432 65 2PZ 0.57778 66 3S 0.50174 67 3PX 0.19969 68 3PY 0.19939 69 3PZ 0.43308 70 4XX 0.01116 71 4YY 0.00135 72 4ZZ -0.02373 73 4XY 0.01177 74 4XZ 0.00373 75 4YZ 0.00530 76 6 C 1S 1.99186 77 2S 0.70819 78 2PX 0.74656 79 2PY 0.73948 80 2PZ 0.56640 81 3S 0.52847 82 3PX 0.17777 83 3PY 0.23347 84 3PZ 0.41766 85 4XX 0.00061 86 4YY 0.01391 87 4ZZ -0.02388 88 4XY 0.00955 89 4XZ 0.00669 90 4YZ 0.00182 91 7 H 1S 0.52382 92 2S 0.32858 93 8 H 1S 0.52382 94 2S 0.32858 95 9 H 1S 0.53324 96 2S 0.34186 97 10 H 1S 0.53371 98 2S 0.34367 99 11 H 1S 0.53371 100 2S 0.34367 101 12 H 1S 0.53324 102 2S 0.34186 103 13 H 1S 0.52698 104 2S 0.33316 105 14 H 1S 0.52698 106 2S 0.33316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.040141 0.362575 -0.028680 -0.028910 -0.030664 0.372521 2 C 0.362575 5.040140 0.372521 -0.030664 -0.028910 -0.028680 3 C -0.028680 0.372521 4.922884 0.670217 -0.031673 -0.037682 4 C -0.028910 -0.030664 0.670217 4.826000 0.429193 -0.031672 5 C -0.030664 -0.028910 -0.031673 0.429193 4.825999 0.670217 6 C 0.372521 -0.028680 -0.037682 -0.031672 0.670217 4.922884 7 H 0.360133 -0.035419 0.001172 0.003193 -0.006257 -0.041581 8 H -0.035419 0.360133 -0.041581 -0.006257 0.003193 0.001172 9 H 0.004287 -0.055424 0.361650 -0.035667 0.005225 0.000228 10 H -0.000089 0.006347 -0.049839 0.361989 -0.049158 0.006187 11 H 0.006347 -0.000089 0.006187 -0.049158 0.361989 -0.049839 12 H -0.055424 0.004287 0.000228 0.005225 -0.035667 0.361650 13 H 0.365523 -0.032536 0.003502 0.000788 0.002303 -0.030315 14 H -0.032536 0.365523 -0.030315 0.002303 0.000788 0.003502 7 8 9 10 11 12 1 C 0.360133 -0.035419 0.004287 -0.000089 0.006347 -0.055424 2 C -0.035419 0.360133 -0.055424 0.006347 -0.000089 0.004287 3 C 0.001172 -0.041581 0.361650 -0.049839 0.006187 0.000228 4 C 0.003193 -0.006257 -0.035667 0.361989 -0.049158 0.005225 5 C -0.006257 0.003193 0.005225 -0.049158 0.361989 -0.035667 6 C -0.041581 0.001172 0.000228 0.006187 -0.049839 0.361650 7 H 0.609704 0.006400 -0.000052 0.000013 -0.000180 0.002235 8 H 0.006400 0.609704 0.002235 -0.000180 0.000013 -0.000052 9 H -0.000052 0.002235 0.604629 -0.007564 -0.000167 0.000012 10 H 0.000013 -0.000180 -0.007564 0.615736 -0.005755 -0.000167 11 H -0.000180 0.000013 -0.000167 -0.005755 0.615736 -0.007564 12 H 0.002235 -0.000052 0.000012 -0.000167 -0.007564 0.604629 13 H -0.037868 -0.009093 -0.000150 0.000009 -0.000145 -0.004144 14 H -0.009093 -0.037868 -0.004144 -0.000145 0.000009 -0.000150 13 14 1 C 0.365523 -0.032536 2 C -0.032536 0.365523 3 C 0.003502 -0.030315 4 C 0.000788 0.002303 5 C 0.002303 0.000788 6 C -0.030315 0.003502 7 H -0.037868 -0.009093 8 H -0.009093 -0.037868 9 H -0.000150 -0.004144 10 H 0.000009 -0.000145 11 H -0.000145 0.000009 12 H -0.004144 -0.000150 13 H 0.600976 0.001291 14 H 0.001291 0.600976 Mulliken charges: 1 1 C -0.299803 2 C -0.299803 3 C -0.118591 4 C -0.116579 5 C -0.116579 6 C -0.118590 7 H 0.147599 8 H 0.147600 9 H 0.124902 10 H 0.122614 11 H 0.122615 12 H 0.124902 13 H 0.139857 14 H 0.139857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012347 2 C -0.012347 3 C 0.006311 4 C 0.006035 5 C 0.006036 6 C 0.006311 Electronic spatial extent (au): = 510.8860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4271 Y= 0.0000 Z= 0.0000 Tot= 0.4271 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1724 YY= -34.7571 ZZ= -38.5364 XY= 0.0000 XZ= 0.0000 YZ= -0.4014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6496 YY= 1.0649 ZZ= -2.7144 XY= 0.0000 XZ= 0.0000 YZ= -0.4014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6516 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.6970 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.9699 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.4103 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9377 YYYY= -298.6130 ZZZZ= -58.1707 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= -3.7723 ZZZX= 0.0000 ZZZY= 1.5748 XXYY= -104.0283 XXZZ= -65.0937 YYZZ= -66.6072 XXYZ= -2.9618 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.183742873265D+02 E-N=-9.765329400319D+02 KE= 2.310708765127D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186314 15.882195 2 O -10.186114 15.887968 3 O -10.180675 15.878404 4 O -10.180672 15.878965 5 O -10.178198 15.878757 6 O -10.177878 15.886298 7 O -0.830327 1.424458 8 O -0.735719 1.479403 9 O -0.735359 1.570449 10 O -0.612200 1.435717 11 O -0.584457 1.399970 12 O -0.500033 0.935345 13 O -0.478352 1.209519 14 O -0.440835 1.001041 15 O -0.418710 1.378011 16 O -0.408694 1.207460 17 O -0.383883 1.203001 18 O -0.363571 1.065367 19 O -0.329085 1.375231 20 O -0.311829 1.340974 21 O -0.300693 1.026283 22 O -0.203262 1.190621 23 V -0.017221 1.267684 24 V 0.088369 1.114746 25 V 0.097532 1.112553 26 V 0.134133 0.915352 27 V 0.137030 1.050560 28 V 0.149969 1.000549 29 V 0.168543 1.266024 30 V 0.174858 1.226291 31 V 0.194415 1.177222 32 V 0.215987 1.086255 33 V 0.236949 1.438327 34 V 0.262636 1.660580 35 V 0.266448 1.448302 36 V 0.347014 1.431926 37 V 0.425143 1.886200 38 V 0.487093 1.512824 39 V 0.501535 1.712891 40 V 0.528906 1.953664 41 V 0.547234 1.768921 42 V 0.584226 2.162188 43 V 0.588172 1.974470 44 V 0.608500 2.152027 45 V 0.610806 2.059731 46 V 0.637009 2.108539 47 V 0.648273 2.478774 48 V 0.656058 2.009272 49 V 0.660839 2.312226 50 V 0.716964 2.239033 51 V 0.732908 2.198390 52 V 0.767211 2.557998 53 V 0.832926 2.604726 54 V 0.852427 2.738900 55 V 0.856901 2.493999 56 V 0.867435 2.719652 57 V 0.876733 2.633529 58 V 0.907058 2.702876 59 V 0.910149 2.464905 60 V 0.938465 2.609096 61 V 0.944792 2.675766 62 V 0.967988 2.497283 63 V 1.047098 2.081200 64 V 1.061009 2.261504 65 V 1.076218 2.200121 66 V 1.168201 2.278512 67 V 1.235531 2.286626 68 V 1.347864 2.475545 69 V 1.365623 2.406523 70 V 1.411416 2.460073 71 V 1.495019 2.629026 72 V 1.515411 2.709099 73 V 1.583391 2.714652 74 V 1.620523 2.786677 75 V 1.724171 3.066745 76 V 1.752418 2.802581 77 V 1.851476 3.071667 78 V 1.872323 3.152702 79 V 1.875437 3.142665 80 V 1.932647 3.326712 81 V 1.962077 3.504821 82 V 2.009072 3.468078 83 V 2.042817 3.295460 84 V 2.063851 3.407050 85 V 2.166109 3.491578 86 V 2.196686 3.570288 87 V 2.218121 3.541247 88 V 2.239631 3.489129 89 V 2.338385 3.661929 90 V 2.361829 3.714828 91 V 2.394769 3.749176 92 V 2.512841 3.905858 93 V 2.539931 4.147248 94 V 2.567503 3.887382 95 V 2.618566 4.105256 96 V 2.678650 4.283699 97 V 2.691518 4.611819 98 V 2.749291 4.433949 99 V 2.960230 4.843702 100 V 3.200300 4.949709 101 V 4.094927 10.158833 102 V 4.165671 10.207365 103 V 4.171313 10.224806 104 V 4.363745 10.191369 105 V 4.390756 10.252873 106 V 4.620206 10.358251 Total kinetic energy from orbitals= 2.310708765127D+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 -0.008365905 -0.000069862 0.004646951 2 6 -0.008365602 0.000069867 -0.004646797 3 6 0.001480233 0.004597927 0.003880141 4 6 -0.001111110 -0.000082729 0.001531331 5 6 -0.001112361 0.000083356 -0.001531207 6 6 0.001480981 -0.004598612 -0.003880389 7 1 0.000443729 0.000076522 -0.005050542 8 1 0.000443654 -0.000076478 0.005050311 9 1 0.004402769 0.001335386 -0.000323662 10 1 -0.001297455 0.003305289 -0.000443753 11 1 -0.001296912 -0.003305657 0.000443799 12 1 0.004402555 -0.001335009 0.000323628 13 1 0.004447702 0.002293942 0.004561509 14 1 0.004447721 -0.002293942 -0.004561321 ------------------------------------------------------------------- Cartesian Forces: Max 0.008365905 RMS 0.003374989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006608177 RMS 0.002399895 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 0.01266 0.01442 0.01666 0.02007 Eigenvalues --- 0.02026 0.02364 0.03704 0.03852 0.05425 Eigenvalues --- 0.05796 0.09482 0.09545 0.09664 0.12226 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21051 Eigenvalues --- 0.21195 0.21999 0.27769 0.31017 0.31645 Eigenvalues --- 0.32383 0.32383 0.32891 0.32891 0.35139 Eigenvalues --- 0.35139 0.35175 0.35175 0.35483 0.53753 Eigenvalues --- 0.55618 RFO step: Lambda=-2.16499781D-03 EMin= 5.33780792D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02475014 RMS(Int)= 0.00052295 Iteration 2 RMS(Cart)= 0.00054275 RMS(Int)= 0.00025689 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91127 0.00332 0.00000 0.01026 0.01007 2.92135 R2 2.83810 0.00591 0.00000 0.01754 0.01754 2.85564 R3 2.10149 -0.00499 0.00000 -0.01532 -0.01532 2.08617 R4 2.09244 -0.00661 0.00000 -0.01996 -0.01996 2.07248 R5 2.83810 0.00591 0.00000 0.01754 0.01754 2.85564 R6 2.10149 -0.00499 0.00000 -0.01532 -0.01532 2.08617 R7 2.09244 -0.00661 0.00000 -0.01996 -0.01996 2.07248 R8 2.53659 -0.00180 0.00000 -0.00278 -0.00271 2.53388 R9 2.05392 0.00116 0.00000 0.00328 0.00328 2.05720 R10 2.76796 0.00394 0.00000 0.01202 0.01210 2.78005 R11 2.05449 0.00025 0.00000 0.00071 0.00071 2.05520 R12 2.53660 -0.00180 0.00000 -0.00278 -0.00271 2.53388 R13 2.05449 0.00025 0.00000 0.00071 0.00071 2.05520 R14 2.05392 0.00116 0.00000 0.00328 0.00328 2.05720 A1 1.97847 0.00002 0.00000 -0.00627 -0.00680 1.97168 A2 1.91222 0.00014 0.00000 0.00592 0.00590 1.91812 A3 1.90966 0.00067 0.00000 0.00591 0.00621 1.91587 A4 1.88457 0.00056 0.00000 0.00735 0.00770 1.89227 A5 1.92587 -0.00071 0.00000 -0.00313 -0.00313 1.92275 A6 1.84835 -0.00073 0.00000 -0.00999 -0.01006 1.83830 A7 1.97847 0.00002 0.00000 -0.00627 -0.00680 1.97168 A8 1.91222 0.00014 0.00000 0.00592 0.00590 1.91812 A9 1.90966 0.00067 0.00000 0.00591 0.00621 1.91587 A10 1.88457 0.00056 0.00000 0.00735 0.00770 1.89227 A11 1.92588 -0.00071 0.00000 -0.00314 -0.00313 1.92275 A12 1.84835 -0.00073 0.00000 -0.00999 -0.01006 1.83830 A13 2.12759 -0.00197 0.00000 -0.01439 -0.01467 2.11292 A14 2.01888 0.00546 0.00000 0.03439 0.03416 2.05304 A15 2.13627 -0.00351 0.00000 -0.02110 -0.02126 2.11501 A16 2.10496 0.00167 0.00000 0.00536 0.00524 2.11020 A17 2.13637 -0.00444 0.00000 -0.02485 -0.02498 2.11139 A18 2.04185 0.00276 0.00000 0.01955 0.01941 2.06126 A19 2.10496 0.00167 0.00000 0.00537 0.00525 2.11020 A20 2.04186 0.00276 0.00000 0.01955 0.01940 2.06126 A21 2.13637 -0.00444 0.00000 -0.02485 -0.02498 2.11139 A22 2.12760 -0.00197 0.00000 -0.01439 -0.01467 2.11293 A23 2.01888 0.00546 0.00000 0.03439 0.03416 2.05304 A24 2.13626 -0.00351 0.00000 -0.02110 -0.02125 2.11501 D1 -0.57083 -0.00121 0.00000 -0.05991 -0.06018 -0.63102 D2 1.53545 -0.00039 0.00000 -0.05049 -0.05070 1.48475 D3 -2.72849 -0.00080 0.00000 -0.05582 -0.05594 -2.78443 D4 1.53545 -0.00039 0.00000 -0.05049 -0.05070 1.48475 D5 -2.64145 0.00044 0.00000 -0.04107 -0.04122 -2.68267 D6 -0.62221 0.00002 0.00000 -0.04640 -0.04646 -0.66867 D7 -2.72849 -0.00080 0.00000 -0.05582 -0.05594 -2.78443 D8 -0.62221 0.00002 0.00000 -0.04640 -0.04646 -0.66867 D9 1.39704 -0.00040 0.00000 -0.05174 -0.05170 1.34533 D10 0.40938 0.00057 0.00000 0.03971 0.03965 0.44903 D11 -2.76351 -0.00019 0.00000 0.00075 0.00034 -2.76317 D12 -1.71246 -0.00001 0.00000 0.03108 0.03115 -1.68131 D13 1.39783 -0.00078 0.00000 -0.00788 -0.00815 1.38968 D14 2.55814 0.00093 0.00000 0.04052 0.04051 2.59864 D15 -0.61476 0.00016 0.00000 0.00156 0.00120 -0.61356 D16 0.40939 0.00057 0.00000 0.03971 0.03965 0.44903 D17 -2.76351 -0.00019 0.00000 0.00075 0.00034 -2.76316 D18 -1.71245 -0.00001 0.00000 0.03107 0.03115 -1.68131 D19 1.39784 -0.00078 0.00000 -0.00788 -0.00816 1.38968 D20 2.55814 0.00093 0.00000 0.04052 0.04050 2.59865 D21 -0.61475 0.00016 0.00000 0.00156 0.00120 -0.61355 D22 -0.02727 0.00014 0.00000 0.00082 0.00095 -0.02632 D23 3.11695 -0.00058 0.00000 -0.03043 -0.02982 3.08713 D24 -3.13545 0.00079 0.00000 0.04141 0.04066 -3.09480 D25 0.00877 0.00008 0.00000 0.01016 0.00989 0.01866 D26 -0.18642 -0.00064 0.00000 -0.02390 -0.02416 -0.21058 D27 2.95269 0.00003 0.00000 0.00565 0.00568 2.95836 D28 2.95269 0.00003 0.00000 0.00565 0.00568 2.95836 D29 -0.19139 0.00069 0.00000 0.03520 0.03552 -0.15588 D30 -0.02726 0.00014 0.00000 0.00082 0.00094 -0.02632 D31 -3.13545 0.00079 0.00000 0.04141 0.04065 -3.09479 D32 3.11695 -0.00058 0.00000 -0.03043 -0.02983 3.08713 D33 0.00877 0.00008 0.00000 0.01015 0.00989 0.01866 Item Value Threshold Converged? Maximum Force 0.006608 0.000450 NO RMS Force 0.002400 0.000300 NO Maximum Displacement 0.089233 0.001800 NO RMS Displacement 0.024884 0.001200 NO Predicted change in Energy=-1.133028D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205848 -0.747590 0.196375 2 6 0 -1.205844 0.747598 -0.196376 3 6 0 0.116816 1.427619 0.071374 4 6 0 1.260929 0.728909 0.098741 5 6 0 1.260925 -0.728917 -0.098742 6 6 0 0.116807 -1.427619 -0.071373 7 1 0 -1.441953 -0.854218 1.269499 8 1 0 -1.441944 0.854226 -1.269501 9 1 0 0.115673 2.511406 0.173854 10 1 0 2.217375 1.226524 0.241527 11 1 0 2.217367 -1.226537 -0.241527 12 1 0 0.115658 -2.511407 -0.173850 13 1 0 -2.013086 -1.269766 -0.331325 14 1 0 -2.013079 1.269779 0.331321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545911 0.000000 3 C 2.548843 1.511141 0.000000 4 C 2.876556 2.484434 1.340873 0.000000 5 C 2.484434 2.876556 2.447156 1.471141 0.000000 6 C 1.511140 2.548842 2.858804 2.447155 1.340873 7 H 1.103952 2.184114 3.011984 3.344031 3.032051 8 H 2.184113 1.103952 2.134586 3.032048 3.344028 9 H 3.516814 2.234837 1.088622 2.120035 3.447550 10 H 3.951914 3.484186 2.117012 1.087564 2.203253 11 H 3.484186 3.951913 3.399230 2.203253 1.087564 12 H 2.234836 3.516814 3.946651 3.447550 2.120035 13 H 1.096707 2.177064 3.460423 3.859901 3.326523 14 H 2.177064 1.096707 2.151497 3.326524 3.859901 6 7 8 9 10 6 C 0.000000 7 H 2.134586 0.000000 8 H 3.011982 3.060279 0.000000 9 H 3.946651 3.867048 2.693639 0.000000 10 H 3.399230 4.333231 3.976484 2.464276 0.000000 11 H 2.117012 3.976486 4.333228 4.308350 2.500169 12 H 1.088622 2.693637 3.867048 5.034833 4.308350 13 H 2.151496 1.749717 2.391176 4.368533 4.945343 14 H 3.460423 2.391177 1.749717 2.469417 4.231628 11 12 13 14 11 H 0.000000 12 H 2.464276 0.000000 13 H 4.231627 2.469417 0.000000 14 H 4.945344 4.368533 2.624573 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 1.201729 -0.745865 -0.202826 2 6 0 1.201723 0.745874 0.202827 3 6 0 -0.120937 1.428182 -0.059039 4 6 0 -1.265050 0.729734 -0.092440 5 6 0 -1.265044 -0.729744 0.092441 6 6 0 -0.120926 -1.428182 0.059038 7 1 0 1.437833 -0.843219 -1.276832 8 1 0 1.437824 0.843229 1.276833 9 1 0 -0.119794 2.512814 -0.152154 10 1 0 -2.221496 1.228563 -0.230923 11 1 0 -2.221486 -1.228579 0.230923 12 1 0 -0.119776 -2.512815 0.152149 13 1 0 2.008967 -1.272579 0.320343 14 1 0 2.008958 1.272594 -0.320340 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0298780 5.0256425 2.6433458 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 218.1172112957 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\cyclohexadiene\Ex 2_cyclohexadiene MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001395 0.000000 -0.000003 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418612254 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 -0.000712248 0.000841581 0.000507674 2 6 -0.000712139 -0.000841548 -0.000507728 3 6 -0.001763701 0.000968878 0.000027336 4 6 0.001306441 -0.002750331 -0.001184253 5 6 0.001306242 0.002750448 0.001184320 6 6 -0.001763447 -0.000969062 -0.000027295 7 1 0.000784989 0.000558146 -0.000216200 8 1 0.000784938 -0.000558118 0.000216202 9 1 0.000939466 -0.000383425 0.000531107 10 1 -0.000188464 0.000495303 0.000199946 11 1 -0.000188443 -0.000495340 -0.000199958 12 1 0.000939422 0.000383448 -0.000531182 13 1 -0.000366537 0.000382360 -0.000025200 14 1 -0.000366518 -0.000382341 0.000025232 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750448 RMS 0.000953312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002060825 RMS 0.000496785 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 6.5642D-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 --- 0.00506 0.01271 0.01480 0.01641 0.01993 Eigenvalues --- 0.02067 0.02348 0.03715 0.03921 0.05403 Eigenvalues --- 0.05905 0.09464 0.09517 0.09751 0.12181 Eigenvalues --- 0.13961 0.15957 0.15996 0.15998 0.20852 Eigenvalues --- 0.21215 0.21999 0.28136 0.30895 0.31008 Eigenvalues --- 0.32238 0.32383 0.32891 0.33077 0.35138 Eigenvalues --- 0.35139 0.35175 0.35191 0.37431 0.53750 Eigenvalues --- 0.56302 RFO step: Lambda=-2.35518245D-04 EMin= 5.05584021D-03 Quartic linear search produced a step of 0.10495. Iteration 1 RMS(Cart)= 0.02026074 RMS(Int)= 0.00023497 Iteration 2 RMS(Cart)= 0.00026213 RMS(Int)= 0.00007363 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92135 -0.00140 0.00106 -0.00654 -0.00556 2.91578 R2 2.85564 0.00044 0.00184 0.00087 0.00269 2.85833 R3 2.08617 -0.00043 -0.00161 -0.00126 -0.00287 2.08330 R4 2.07248 0.00010 -0.00209 0.00061 -0.00149 2.07099 R5 2.85564 0.00044 0.00184 0.00087 0.00269 2.85833 R6 2.08617 -0.00043 -0.00161 -0.00126 -0.00287 2.08330 R7 2.07248 0.00010 -0.00209 0.00061 -0.00149 2.07099 R8 2.53388 0.00108 -0.00028 0.00241 0.00216 2.53605 R9 2.05720 -0.00033 0.00034 -0.00109 -0.00074 2.05646 R10 2.78005 -0.00206 0.00127 -0.00562 -0.00428 2.77577 R11 2.05520 0.00009 0.00007 0.00026 0.00034 2.05554 R12 2.53388 0.00108 -0.00028 0.00241 0.00216 2.53605 R13 2.05520 0.00009 0.00007 0.00026 0.00034 2.05554 R14 2.05720 -0.00033 0.00034 -0.00109 -0.00074 2.05646 A1 1.97168 -0.00007 -0.00071 -0.00594 -0.00695 1.96473 A2 1.91812 -0.00011 0.00062 -0.00211 -0.00146 1.91666 A3 1.91587 -0.00041 0.00065 -0.00197 -0.00119 1.91468 A4 1.89227 0.00000 0.00081 -0.00158 -0.00069 1.89158 A5 1.92275 0.00034 -0.00033 0.00656 0.00630 1.92905 A6 1.83830 0.00028 -0.00106 0.00587 0.00477 1.84306 A7 1.97168 -0.00007 -0.00071 -0.00594 -0.00695 1.96473 A8 1.91812 -0.00011 0.00062 -0.00211 -0.00146 1.91666 A9 1.91587 -0.00041 0.00065 -0.00197 -0.00119 1.91468 A10 1.89227 0.00000 0.00081 -0.00158 -0.00069 1.89158 A11 1.92275 0.00034 -0.00033 0.00656 0.00630 1.92905 A12 1.83830 0.00028 -0.00106 0.00587 0.00477 1.84306 A13 2.11292 0.00010 -0.00154 -0.00216 -0.00386 2.10907 A14 2.05304 0.00099 0.00358 0.00777 0.01138 2.06442 A15 2.11501 -0.00108 -0.00223 -0.00563 -0.00782 2.10719 A16 2.11020 -0.00006 0.00055 -0.00129 -0.00080 2.10940 A17 2.11139 -0.00052 -0.00262 -0.00274 -0.00536 2.10603 A18 2.06126 0.00059 0.00204 0.00425 0.00629 2.06755 A19 2.11020 -0.00006 0.00055 -0.00129 -0.00080 2.10940 A20 2.06126 0.00059 0.00204 0.00425 0.00629 2.06755 A21 2.11139 -0.00052 -0.00262 -0.00274 -0.00536 2.10603 A22 2.11293 0.00010 -0.00154 -0.00216 -0.00386 2.10907 A23 2.05304 0.00099 0.00358 0.00777 0.01138 2.06442 A24 2.11501 -0.00108 -0.00223 -0.00563 -0.00782 2.10719 D1 -0.63102 -0.00006 -0.00632 -0.03347 -0.03979 -0.67081 D2 1.48475 -0.00019 -0.00532 -0.04104 -0.04639 1.43836 D3 -2.78443 -0.00014 -0.00587 -0.03630 -0.04216 -2.82659 D4 1.48475 -0.00019 -0.00532 -0.04104 -0.04639 1.43836 D5 -2.68267 -0.00031 -0.00433 -0.04862 -0.05300 -2.73567 D6 -0.66867 -0.00027 -0.00488 -0.04387 -0.04876 -0.71743 D7 -2.78443 -0.00014 -0.00587 -0.03630 -0.04216 -2.82659 D8 -0.66867 -0.00027 -0.00488 -0.04387 -0.04876 -0.71743 D9 1.34533 -0.00022 -0.00543 -0.03912 -0.04452 1.30081 D10 0.44903 0.00023 0.00416 0.02718 0.03132 0.48035 D11 -2.76317 0.00026 0.00004 0.02654 0.02651 -2.73666 D12 -1.68131 0.00042 0.00327 0.03489 0.03819 -1.64312 D13 1.38968 0.00044 -0.00086 0.03426 0.03338 1.42306 D14 2.59864 -0.00010 0.00425 0.02526 0.02947 2.62812 D15 -0.61356 -0.00008 0.00013 0.02463 0.02467 -0.58889 D16 0.44903 0.00023 0.00416 0.02718 0.03131 0.48035 D17 -2.76316 0.00026 0.00004 0.02654 0.02651 -2.73666 D18 -1.68131 0.00042 0.00327 0.03489 0.03819 -1.64312 D19 1.38968 0.00044 -0.00086 0.03425 0.03338 1.42306 D20 2.59865 -0.00010 0.00425 0.02526 0.02947 2.62812 D21 -0.61355 -0.00008 0.00013 0.02462 0.02466 -0.58889 D22 -0.02632 -0.00010 0.00010 -0.00959 -0.00947 -0.03579 D23 3.08713 0.00011 -0.00313 -0.00011 -0.00317 3.08396 D24 -3.09480 -0.00021 0.00427 -0.00948 -0.00532 -3.10012 D25 0.01866 0.00000 0.00104 0.00000 0.00097 0.01963 D26 -0.21058 0.00020 -0.00254 0.00024 -0.00230 -0.21288 D27 2.95836 0.00002 0.00060 -0.00888 -0.00828 2.95008 D28 2.95836 0.00002 0.00060 -0.00887 -0.00828 2.95008 D29 -0.15588 -0.00017 0.00373 -0.01799 -0.01426 -0.17014 D30 -0.02632 -0.00010 0.00010 -0.00959 -0.00947 -0.03579 D31 -3.09479 -0.00021 0.00427 -0.00949 -0.00532 -3.10012 D32 3.08713 0.00011 -0.00313 -0.00011 -0.00317 3.08396 D33 0.01866 0.00000 0.00104 0.00000 0.00097 0.01963 Item Value Threshold Converged? Maximum Force 0.002061 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.066529 0.001800 NO RMS Displacement 0.020305 0.001200 NO Predicted change in Energy=-1.307928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206486 -0.743260 0.206750 2 6 0 -1.206481 0.743267 -0.206751 3 6 0 0.112405 1.425786 0.080577 4 6 0 1.257907 0.727014 0.104132 5 6 0 1.257902 -0.727021 -0.104132 6 6 0 0.112396 -1.425787 -0.080577 7 1 0 -1.415548 -0.831079 1.285612 8 1 0 -1.415540 0.831087 -1.285614 9 1 0 0.118507 2.507774 0.196808 10 1 0 2.210720 1.228648 0.258062 11 1 0 2.210713 -1.228661 -0.258061 12 1 0 0.118492 -2.507774 -0.196806 13 1 0 -2.027599 -1.266649 -0.296119 14 1 0 -2.027592 1.266662 0.296116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542967 0.000000 3 C 2.541683 1.512564 0.000000 4 C 2.871492 2.483972 1.342018 0.000000 5 C 2.483972 2.871492 2.445580 1.468875 0.000000 6 C 1.512564 2.541683 2.856123 2.445580 1.342018 7 H 1.102435 2.179317 2.979964 3.312236 3.014888 8 H 2.179316 1.102435 2.134189 3.014887 3.312234 9 H 3.510687 2.243198 1.088230 2.116111 3.442773 10 H 3.945675 3.482658 2.115016 1.087743 2.205377 11 H 3.482658 3.945674 3.400539 2.205377 1.087743 12 H 2.243197 3.510687 3.943333 3.442773 2.116111 13 H 1.095920 2.173013 3.459874 3.863864 3.335053 14 H 2.173014 1.095920 2.156702 3.335053 3.863864 6 7 8 9 10 6 C 0.000000 7 H 2.134189 0.000000 8 H 2.979963 3.061698 0.000000 9 H 3.943333 3.832330 2.713329 0.000000 10 H 3.400538 4.295131 3.961156 2.453013 0.000000 11 H 2.115016 3.961157 4.295130 4.306411 2.510926 12 H 1.088230 2.713328 3.832330 5.030970 4.306411 13 H 2.156702 1.751057 2.398794 4.369785 4.949442 14 H 3.459874 2.398795 1.751058 2.481121 4.238653 11 12 13 14 11 H 0.000000 12 H 2.453013 0.000000 13 H 4.238653 2.481121 0.000000 14 H 4.949442 4.369785 2.601617 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 1.200532 -0.740563 -0.216208 2 6 0 1.200526 0.740572 0.216208 3 6 0 -0.118360 1.426697 -0.062396 4 6 0 -1.263861 0.728282 -0.094856 5 6 0 -1.263856 -0.728291 0.094857 6 6 0 -0.118350 -1.426698 0.062396 7 1 0 1.409593 -0.814623 -1.296102 8 1 0 1.409586 0.814632 1.296102 9 1 0 -0.124462 2.510079 -0.164826 10 1 0 -2.216675 1.231836 -0.242379 11 1 0 -2.216666 -1.231852 0.242379 12 1 0 -0.124444 -2.510080 0.164824 13 1 0 2.021646 -1.270320 0.279948 14 1 0 2.021637 1.270335 -0.279947 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0416687 5.0270854 2.6532606 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 218.2682831700 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\cyclohexadiene\Ex 2_cyclohexadiene MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001346 0.000000 0.000000 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418800690 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 0.000486457 0.000197822 -0.000561554 2 6 0.000486485 -0.000197813 0.000561531 3 6 -0.000970109 0.000333777 -0.000302761 4 6 0.000602866 -0.001279210 -0.000243845 5 6 0.000602922 0.001279183 0.000243854 6 6 -0.000970105 -0.000333789 0.000302763 7 1 0.000335610 0.000335794 0.000639725 8 1 0.000335599 -0.000335765 -0.000639695 9 1 0.000001080 -0.000162761 0.000296664 10 1 -0.000011147 -0.000045816 0.000118351 11 1 -0.000011184 0.000045840 -0.000118342 12 1 0.000001090 0.000162743 -0.000296695 13 1 -0.000444778 -0.000176554 -0.000156495 14 1 -0.000444787 0.000176549 0.000156499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001279210 RMS 0.000478760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001028520 RMS 0.000245860 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= -1.88D-04 DEPred=-1.31D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.4853D-01 5.3608D-01 Trust test= 1.44D+00 RLast= 1.79D-01 DXMaxT set to 5.36D-01 ITU= 1 1 0 DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 7413193 trying DSYEV. Eigenvalues --- 0.00246 0.01274 0.01474 0.01633 0.01986 Eigenvalues --- 0.02112 0.02345 0.03754 0.03977 0.05427 Eigenvalues --- 0.05908 0.09304 0.09440 0.09775 0.12118 Eigenvalues --- 0.15937 0.15951 0.15998 0.16154 0.20716 Eigenvalues --- 0.21135 0.21999 0.28054 0.30996 0.31659 Eigenvalues --- 0.32383 0.32872 0.32891 0.34525 0.35139 Eigenvalues --- 0.35145 0.35175 0.35211 0.37809 0.53714 Eigenvalues --- 0.55689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.52277845D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85034 -0.85034 Iteration 1 RMS(Cart)= 0.03158752 RMS(Int)= 0.00054853 Iteration 2 RMS(Cart)= 0.00061960 RMS(Int)= 0.00017603 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91578 -0.00049 -0.00473 -0.00039 -0.00529 2.91050 R2 2.85833 -0.00039 0.00229 -0.00236 -0.00014 2.85819 R3 2.08330 0.00054 -0.00244 0.00293 0.00049 2.08379 R4 2.07099 0.00049 -0.00126 0.00148 0.00022 2.07121 R5 2.85833 -0.00039 0.00229 -0.00236 -0.00014 2.85819 R6 2.08330 0.00054 -0.00244 0.00293 0.00049 2.08379 R7 2.07099 0.00049 -0.00126 0.00148 0.00022 2.07121 R8 2.53605 0.00066 0.00184 0.00104 0.00297 2.53901 R9 2.05646 -0.00013 -0.00063 0.00004 -0.00059 2.05587 R10 2.77577 -0.00103 -0.00364 -0.00067 -0.00415 2.77162 R11 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R12 2.53605 0.00066 0.00184 0.00104 0.00297 2.53901 R13 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R14 2.05646 -0.00013 -0.00063 0.00004 -0.00059 2.05587 A1 1.96473 0.00004 -0.00591 -0.00397 -0.01061 1.95412 A2 1.91666 -0.00017 -0.00124 -0.00164 -0.00280 1.91386 A3 1.91468 -0.00007 -0.00101 0.00306 0.00234 1.91702 A4 1.89158 0.00003 -0.00059 -0.00023 -0.00069 1.89089 A5 1.92905 0.00000 0.00536 0.00085 0.00643 1.93548 A6 1.84306 0.00017 0.00405 0.00227 0.00622 1.84928 A7 1.96473 0.00004 -0.00591 -0.00397 -0.01061 1.95412 A8 1.91666 -0.00017 -0.00124 -0.00164 -0.00280 1.91386 A9 1.91468 -0.00007 -0.00101 0.00306 0.00234 1.91702 A10 1.89158 0.00003 -0.00059 -0.00023 -0.00069 1.89089 A11 1.92905 0.00000 0.00536 0.00085 0.00643 1.93548 A12 1.84306 0.00017 0.00405 0.00227 0.00622 1.84928 A13 2.10907 -0.00003 -0.00328 -0.00348 -0.00715 2.10192 A14 2.06442 0.00007 0.00968 0.00013 0.01000 2.07442 A15 2.10719 -0.00004 -0.00665 0.00356 -0.00289 2.10430 A16 2.10940 -0.00005 -0.00068 -0.00100 -0.00187 2.10753 A17 2.10603 0.00005 -0.00456 0.00157 -0.00290 2.10313 A18 2.06755 0.00000 0.00535 -0.00069 0.00475 2.07230 A19 2.10940 -0.00005 -0.00068 -0.00100 -0.00187 2.10753 A20 2.06755 0.00000 0.00535 -0.00069 0.00475 2.07230 A21 2.10603 0.00005 -0.00456 0.00157 -0.00290 2.10313 A22 2.10907 -0.00003 -0.00328 -0.00348 -0.00715 2.10191 A23 2.06442 0.00007 0.00968 0.00013 0.01000 2.07442 A24 2.10719 -0.00004 -0.00665 0.00356 -0.00289 2.10430 D1 -0.67081 -0.00012 -0.03384 -0.02652 -0.06031 -0.73112 D2 1.43836 -0.00017 -0.03945 -0.03061 -0.07010 1.36826 D3 -2.82659 -0.00010 -0.03585 -0.02706 -0.06285 -2.88944 D4 1.43836 -0.00017 -0.03945 -0.03061 -0.07010 1.36826 D5 -2.73567 -0.00021 -0.04506 -0.03471 -0.07988 -2.81555 D6 -0.71743 -0.00014 -0.04146 -0.03116 -0.07263 -0.79006 D7 -2.82659 -0.00010 -0.03585 -0.02706 -0.06285 -2.88944 D8 -0.71743 -0.00014 -0.04146 -0.03116 -0.07263 -0.79006 D9 1.30081 -0.00007 -0.03786 -0.02761 -0.06539 1.23542 D10 0.48035 0.00007 0.02663 0.01533 0.04186 0.52221 D11 -2.73666 0.00014 0.02254 0.01863 0.04110 -2.69555 D12 -1.64312 0.00023 0.03247 0.02012 0.05262 -1.59051 D13 1.42306 0.00030 0.02838 0.02343 0.05186 1.47492 D14 2.62812 0.00000 0.02506 0.01708 0.04200 2.67012 D15 -0.58889 0.00008 0.02097 0.02038 0.04125 -0.54764 D16 0.48035 0.00007 0.02663 0.01533 0.04186 0.52221 D17 -2.73666 0.00014 0.02254 0.01863 0.04110 -2.69556 D18 -1.64312 0.00023 0.03247 0.02012 0.05261 -1.59051 D19 1.42306 0.00030 0.02838 0.02343 0.05186 1.47492 D20 2.62812 0.00000 0.02506 0.01708 0.04200 2.67012 D21 -0.58889 0.00008 0.02097 0.02038 0.04125 -0.54764 D22 -0.03579 0.00006 -0.00805 0.00719 -0.00085 -0.03664 D23 3.08396 0.00007 -0.00270 0.00041 -0.00225 3.08171 D24 -3.10012 -0.00002 -0.00453 0.00396 -0.00064 -3.10076 D25 0.01963 -0.00002 0.00083 -0.00282 -0.00203 0.01760 D26 -0.21288 -0.00007 -0.00196 -0.01994 -0.02181 -0.23470 D27 2.95008 -0.00008 -0.00704 -0.01334 -0.02035 2.92973 D28 2.95008 -0.00008 -0.00704 -0.01334 -0.02035 2.92973 D29 -0.17014 -0.00009 -0.01213 -0.00674 -0.01889 -0.18902 D30 -0.03579 0.00006 -0.00805 0.00718 -0.00085 -0.03664 D31 -3.10012 -0.00002 -0.00453 0.00396 -0.00064 -3.10076 D32 3.08396 0.00007 -0.00270 0.00041 -0.00225 3.08171 D33 0.01963 -0.00002 0.00083 -0.00282 -0.00203 0.01760 Item Value Threshold Converged? Maximum Force 0.001029 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.104358 0.001800 NO RMS Displacement 0.031708 0.001200 NO Predicted change in Energy=-9.077967D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204551 -0.737096 0.222964 2 6 0 -1.204546 0.737104 -0.222965 3 6 0 0.105495 1.423725 0.093211 4 6 0 1.252212 0.723936 0.117030 5 6 0 1.252207 -0.723944 -0.117029 6 6 0 0.105487 -1.423725 -0.093212 7 1 0 -1.373091 -0.795446 1.311137 8 1 0 -1.373086 0.795454 -1.311139 9 1 0 0.113064 2.503034 0.229584 10 1 0 2.201805 1.225823 0.289347 11 1 0 2.201798 -1.225836 -0.289345 12 1 0 0.113049 -2.503035 -0.229585 13 1 0 -2.045028 -1.265986 -0.240895 14 1 0 -2.045020 1.265998 0.240893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540169 0.000000 3 C 2.530258 1.512489 0.000000 4 C 2.860336 2.480207 1.343588 0.000000 5 C 2.480207 2.860336 2.443692 1.466677 0.000000 6 C 1.512490 2.530258 2.853546 2.443692 1.343588 7 H 1.102693 2.174991 2.931601 3.259852 2.989476 8 H 2.174991 1.102693 2.133805 2.989476 3.259852 9 H 3.497799 2.249313 1.087917 2.115541 3.439647 10 H 3.932012 3.479158 2.114746 1.087801 2.206460 11 H 3.479158 3.932012 3.400148 2.206461 1.087801 12 H 2.249313 3.497799 3.940012 3.439648 2.115541 13 H 1.096035 2.172349 3.459902 3.867776 3.343788 14 H 2.172349 1.096035 2.161344 3.343787 3.867776 6 7 8 9 10 6 C 0.000000 7 H 2.133805 0.000000 8 H 2.931601 3.067132 0.000000 9 H 3.940012 3.776028 2.738302 0.000000 10 H 3.400148 4.231958 3.940383 2.449016 0.000000 11 H 2.114746 3.940383 4.231959 4.305412 2.519031 12 H 1.087917 2.738302 3.776028 5.027083 4.305412 13 H 2.161344 1.755481 2.417946 4.368550 4.952359 14 H 3.459902 2.417946 1.755481 2.487512 4.247292 11 12 13 14 11 H 0.000000 12 H 2.449016 0.000000 13 H 4.247293 2.487512 0.000000 14 H 4.952359 4.368549 2.577414 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 1.196170 -0.732627 -0.237246 2 6 0 1.196169 0.732629 0.237246 3 6 0 -0.113871 1.425267 -0.065528 4 6 0 -1.260589 0.726077 -0.102939 5 6 0 -1.260588 -0.726078 0.102939 6 6 0 -0.113869 -1.425268 0.065528 7 1 0 1.364710 -0.769821 -1.326348 8 1 0 1.364709 0.769823 1.326348 9 1 0 -0.121438 2.507023 -0.180902 10 1 0 -2.210182 1.231219 -0.265471 11 1 0 -2.210180 -1.231222 0.265471 12 1 0 -0.121434 -2.507023 0.180903 13 1 0 2.036646 -1.270433 0.216248 14 1 0 2.036644 1.270436 -0.216248 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529749 5.0396917 2.6713746 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 218.5266674480 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\cyclohexadiene\Ex 2_cyclohexadiene MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002166 0.000000 0.000001 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418898589 A.U. after 10 cycles NFock= 10 Conv=0.65D-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 0.000397925 -0.000127932 -0.000847735 2 6 0.000397876 0.000127919 0.000847717 3 6 0.000398646 -0.000265698 -0.000297296 4 6 -0.000201094 0.000500262 -0.000099022 5 6 -0.000200947 -0.000500340 0.000098996 6 6 0.000398507 0.000265779 0.000297340 7 1 -0.000128213 0.000193596 0.000517713 8 1 -0.000128210 -0.000193590 -0.000517704 9 1 -0.000463375 -0.000026528 0.000108673 10 1 0.000146821 -0.000376695 0.000094669 11 1 0.000146784 0.000376735 -0.000094670 12 1 -0.000463346 0.000026501 -0.000108669 13 1 -0.000150684 -0.000224836 -0.000061536 14 1 -0.000150689 0.000224827 0.000061523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847735 RMS 0.000331687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000519578 RMS 0.000189634 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= -9.79D-05 DEPred=-9.08D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 9.0158D-01 7.9287D-01 Trust test= 1.08D+00 RLast= 2.64D-01 DXMaxT set to 7.93D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00239 0.01277 0.01456 0.01630 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09110 0.09332 0.09746 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17843 0.20517 Eigenvalues --- 0.21006 0.21999 0.27905 0.30973 0.31594 Eigenvalues --- 0.32383 0.32891 0.32925 0.35087 0.35139 Eigenvalues --- 0.35175 0.35180 0.35459 0.37351 0.53656 Eigenvalues --- 0.55676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.59265816D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20132 -0.49415 0.29283 Iteration 1 RMS(Cart)= 0.00262983 RMS(Int)= 0.00004124 Iteration 2 RMS(Cart)= 0.00000622 RMS(Int)= 0.00004080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91050 -0.00015 0.00056 -0.00130 -0.00070 2.90980 R2 2.85819 -0.00025 -0.00082 0.00044 -0.00035 2.85784 R3 2.08379 0.00052 0.00094 0.00043 0.00136 2.08515 R4 2.07121 0.00025 0.00048 -0.00001 0.00047 2.07167 R5 2.85819 -0.00025 -0.00082 0.00044 -0.00035 2.85784 R6 2.08379 0.00052 0.00094 0.00043 0.00136 2.08515 R7 2.07121 0.00025 0.00048 -0.00001 0.00047 2.07167 R8 2.53901 -0.00007 -0.00004 -0.00014 -0.00020 2.53881 R9 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R10 2.77162 0.00007 0.00042 -0.00010 0.00027 2.77189 R11 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R12 2.53901 -0.00007 -0.00004 -0.00014 -0.00020 2.53881 R13 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R14 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 A1 1.95412 0.00005 -0.00010 -0.00013 -0.00006 1.95405 A2 1.91386 -0.00018 -0.00014 -0.00203 -0.00219 1.91167 A3 1.91702 0.00008 0.00082 0.00045 0.00120 1.91822 A4 1.89089 0.00009 0.00006 0.00110 0.00114 1.89202 A5 1.93548 -0.00006 -0.00055 0.00046 -0.00015 1.93534 A6 1.84928 0.00002 -0.00014 0.00014 0.00002 1.84930 A7 1.95412 0.00005 -0.00010 -0.00013 -0.00006 1.95405 A8 1.91386 -0.00018 -0.00014 -0.00203 -0.00219 1.91167 A9 1.91702 0.00008 0.00082 0.00045 0.00120 1.91822 A10 1.89089 0.00009 0.00006 0.00110 0.00114 1.89203 A11 1.93548 -0.00006 -0.00055 0.00046 -0.00015 1.93534 A12 1.84928 0.00002 -0.00014 0.00014 0.00002 1.84930 A13 2.10192 0.00001 -0.00031 0.00033 0.00010 2.10202 A14 2.07442 -0.00045 -0.00132 -0.00104 -0.00241 2.07201 A15 2.10430 0.00044 0.00171 0.00102 0.00267 2.10698 A16 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A17 2.10313 0.00042 0.00098 0.00160 0.00256 2.10569 A18 2.07230 -0.00038 -0.00089 -0.00132 -0.00222 2.07008 A19 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A20 2.07230 -0.00038 -0.00089 -0.00132 -0.00222 2.07008 A21 2.10313 0.00042 0.00098 0.00160 0.00256 2.10569 A22 2.10191 0.00001 -0.00031 0.00033 0.00010 2.10202 A23 2.07442 -0.00045 -0.00132 -0.00104 -0.00241 2.07201 A24 2.10430 0.00044 0.00171 0.00102 0.00267 2.10698 D1 -0.73112 0.00003 -0.00049 -0.00003 -0.00054 -0.73166 D2 1.36826 0.00005 -0.00053 -0.00011 -0.00063 1.36763 D3 -2.88944 0.00002 -0.00031 -0.00085 -0.00118 -2.89062 D4 1.36826 0.00005 -0.00053 -0.00011 -0.00063 1.36763 D5 -2.81555 0.00007 -0.00056 -0.00018 -0.00072 -2.81627 D6 -0.79006 0.00004 -0.00034 -0.00093 -0.00127 -0.79133 D7 -2.88944 0.00002 -0.00031 -0.00085 -0.00118 -2.89062 D8 -0.79006 0.00004 -0.00034 -0.00093 -0.00127 -0.79133 D9 1.23542 0.00000 -0.00013 -0.00167 -0.00182 1.23360 D10 0.52221 -0.00005 -0.00074 0.00073 0.00000 0.52221 D11 -2.69555 0.00003 0.00051 0.00531 0.00584 -2.68972 D12 -1.59051 0.00008 -0.00059 0.00261 0.00201 -1.58850 D13 1.47492 0.00017 0.00067 0.00719 0.00784 1.48276 D14 2.67012 0.00004 -0.00017 0.00155 0.00140 2.67152 D15 -0.54764 0.00012 0.00108 0.00613 0.00724 -0.54040 D16 0.52221 -0.00005 -0.00074 0.00073 0.00000 0.52221 D17 -2.69556 0.00003 0.00051 0.00531 0.00584 -2.68972 D18 -1.59051 0.00008 -0.00059 0.00261 0.00201 -1.58850 D19 1.47492 0.00017 0.00067 0.00719 0.00784 1.48276 D20 2.67012 0.00004 -0.00017 0.00155 0.00140 2.67152 D21 -0.54764 0.00012 0.00108 0.00613 0.00724 -0.54040 D22 -0.03664 0.00003 0.00260 -0.00149 0.00110 -0.03554 D23 3.08171 0.00006 0.00048 0.00396 0.00444 3.08615 D24 -3.10076 -0.00001 0.00143 -0.00606 -0.00462 -3.10538 D25 0.01760 0.00002 -0.00069 -0.00061 -0.00129 0.01631 D26 -0.23470 -0.00002 -0.00372 0.00207 -0.00168 -0.23637 D27 2.92973 -0.00006 -0.00167 -0.00333 -0.00501 2.92473 D28 2.92973 -0.00006 -0.00167 -0.00333 -0.00501 2.92473 D29 -0.18902 -0.00010 0.00037 -0.00872 -0.00834 -0.19736 D30 -0.03664 0.00003 0.00260 -0.00149 0.00110 -0.03554 D31 -3.10076 -0.00001 0.00143 -0.00606 -0.00462 -3.10538 D32 3.08171 0.00006 0.00048 0.00397 0.00444 3.08615 D33 0.01760 0.00002 -0.00069 -0.00061 -0.00129 0.01631 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.007476 0.001800 NO RMS Displacement 0.002632 0.001200 NO Predicted change in Energy=-7.090180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203954 -0.736683 0.223693 2 6 0 -1.203949 0.736690 -0.223695 3 6 0 0.105828 1.423583 0.092092 4 6 0 1.252531 0.724017 0.116985 5 6 0 1.252527 -0.724024 -0.116984 6 6 0 0.105820 -1.423583 -0.092093 7 1 0 -1.372367 -0.791490 1.312802 8 1 0 -1.372362 0.791498 -1.312804 9 1 0 0.109803 2.502395 0.232340 10 1 0 2.202863 1.223158 0.292939 11 1 0 2.202856 -1.223171 -0.292937 12 1 0 0.109788 -2.502396 -0.232340 13 1 0 -2.044798 -1.267071 -0.238371 14 1 0 -2.044790 1.267084 0.238369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539800 0.000000 3 C 2.529742 1.512302 0.000000 4 C 2.859956 2.480023 1.343480 0.000000 5 C 2.480023 2.859956 2.443532 1.466821 0.000000 6 C 1.512302 2.529742 2.853118 2.443532 1.343480 7 H 1.103415 2.173596 2.929461 3.258348 2.989801 8 H 2.173596 1.103415 2.135020 2.989801 3.258348 9 H 3.495377 2.247582 1.087898 2.117018 3.440585 10 H 3.930925 3.479932 2.116144 1.087765 2.205152 11 H 3.479932 3.930925 3.398688 2.205152 1.087765 12 H 2.247582 3.495377 3.939363 3.440585 2.117018 13 H 1.096282 2.173086 3.460350 3.868215 3.343947 14 H 2.173086 1.096282 2.161261 3.343947 3.868215 6 7 8 9 10 6 C 0.000000 7 H 2.135020 0.000000 8 H 2.929461 3.065886 0.000000 9 H 3.939363 3.770133 2.740702 0.000000 10 H 3.398688 4.228617 3.942965 2.453777 0.000000 11 H 2.116144 3.942965 4.228617 4.305419 2.515507 12 H 1.087898 2.740702 3.770133 5.026317 4.305419 13 H 2.161261 1.756268 2.417495 4.367236 4.952389 14 H 3.460350 2.417495 1.756268 2.483607 4.248231 11 12 13 14 11 H 0.000000 12 H 2.453777 0.000000 13 H 4.248231 2.483607 0.000000 14 H 4.952389 4.367236 2.578609 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 1.195856 -0.732207 -0.237949 2 6 0 1.195856 0.732207 0.237949 3 6 0 -0.113919 1.425102 -0.064447 4 6 0 -1.260624 0.726155 -0.102911 5 6 0 -1.260624 -0.726155 0.102911 6 6 0 -0.113919 -1.425102 0.064447 7 1 0 1.364269 -0.765866 -1.327917 8 1 0 1.364269 0.765866 1.327917 9 1 0 -0.117891 2.506433 -0.183730 10 1 0 -2.210955 1.228619 -0.269144 11 1 0 -2.210955 -1.228619 0.269144 12 1 0 -0.117890 -2.506433 0.183731 13 1 0 2.036699 -1.271465 0.213734 14 1 0 2.036699 1.271465 -0.213734 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546172 5.0394858 2.6722480 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 218.5397317386 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\cyclohexadiene\Ex 2_cyclohexadiene MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000170 0.000000 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418910131 A.U. after 8 cycles NFock= 8 Conv=0.60D-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 0.000102776 0.000004631 -0.000040762 2 6 0.000102751 -0.000004637 0.000040767 3 6 0.000189289 -0.000104767 -0.000034793 4 6 -0.000162092 0.000291443 0.000132000 5 6 -0.000162054 -0.000291467 -0.000132010 6 6 0.000189248 0.000104801 0.000034782 7 1 -0.000015929 -0.000015078 0.000131692 8 1 -0.000015920 0.000015077 -0.000131685 9 1 -0.000147939 -0.000002604 -0.000011437 10 1 0.000051641 -0.000110670 0.000010092 11 1 0.000051630 0.000110679 -0.000010086 12 1 -0.000147931 0.000002596 0.000011445 13 1 -0.000017734 -0.000077336 -0.000016639 14 1 -0.000017737 0.000077331 0.000016635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291467 RMS 0.000109181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150475 RMS 0.000063818 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= -1.15D-05 DEPred=-7.09D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 1.3334D+00 7.3388D-02 Trust test= 1.63D+00 RLast= 2.45D-02 DXMaxT set to 7.93D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01329 0.01632 0.01979 Eigenvalues --- 0.02214 0.02344 0.03810 0.04203 0.05462 Eigenvalues --- 0.06005 0.09203 0.09329 0.09685 0.12029 Eigenvalues --- 0.12770 0.15956 0.15980 0.15998 0.20518 Eigenvalues --- 0.20957 0.21999 0.28088 0.30972 0.31625 Eigenvalues --- 0.32383 0.32416 0.32891 0.33340 0.35139 Eigenvalues --- 0.35140 0.35175 0.35213 0.37291 0.53654 Eigenvalues --- 0.56033 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.14089809D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13578 0.01720 -0.32951 0.17653 Iteration 1 RMS(Cart)= 0.00221951 RMS(Int)= 0.00001987 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00001974 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90980 0.00005 0.00008 -0.00020 -0.00010 2.90970 R2 2.85784 -0.00008 -0.00054 0.00030 -0.00023 2.85760 R3 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R4 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R5 2.85784 -0.00008 -0.00054 0.00030 -0.00023 2.85760 R6 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R7 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R8 2.53881 -0.00012 0.00004 -0.00027 -0.00024 2.53857 R9 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05580 R10 2.77189 0.00014 0.00016 0.00036 0.00050 2.77239 R11 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R12 2.53881 -0.00012 0.00004 -0.00027 -0.00024 2.53857 R13 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R14 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05580 A1 1.95405 -0.00001 -0.00041 -0.00036 -0.00068 1.95337 A2 1.91167 0.00001 -0.00047 0.00052 0.00004 1.91171 A3 1.91822 0.00004 0.00073 -0.00017 0.00053 1.91875 A4 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A5 1.93534 -0.00005 -0.00015 -0.00021 -0.00039 1.93495 A6 1.84930 -0.00001 0.00011 -0.00001 0.00011 1.84942 A7 1.95405 -0.00001 -0.00041 -0.00036 -0.00068 1.95337 A8 1.91167 0.00001 -0.00047 0.00052 0.00004 1.91171 A9 1.91822 0.00004 0.00073 -0.00017 0.00053 1.91875 A10 1.89203 0.00001 0.00017 0.00028 0.00044 1.89246 A11 1.93534 -0.00005 -0.00015 -0.00021 -0.00039 1.93495 A12 1.84930 -0.00001 0.00011 -0.00001 0.00011 1.84942 A13 2.10202 0.00000 -0.00040 0.00000 -0.00036 2.10166 A14 2.07201 -0.00015 -0.00081 -0.00015 -0.00097 2.07104 A15 2.10698 0.00015 0.00130 0.00015 0.00143 2.10840 A16 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A17 2.10569 0.00013 0.00085 0.00041 0.00125 2.10695 A18 2.07008 -0.00012 -0.00069 -0.00026 -0.00095 2.06913 A19 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A20 2.07008 -0.00012 -0.00069 -0.00026 -0.00095 2.06913 A21 2.10569 0.00013 0.00085 0.00041 0.00125 2.10695 A22 2.10202 0.00000 -0.00040 0.00000 -0.00036 2.10166 A23 2.07201 -0.00015 -0.00081 -0.00015 -0.00097 2.07104 A24 2.10698 0.00015 0.00130 0.00015 0.00143 2.10840 D1 -0.73166 -0.00005 -0.00228 -0.00137 -0.00366 -0.73532 D2 1.36763 -0.00003 -0.00262 -0.00091 -0.00353 1.36410 D3 -2.89062 -0.00001 -0.00233 -0.00072 -0.00307 -2.89369 D4 1.36763 -0.00003 -0.00262 -0.00091 -0.00353 1.36410 D5 -2.81627 -0.00001 -0.00296 -0.00044 -0.00339 -2.81966 D6 -0.79133 0.00001 -0.00268 -0.00026 -0.00293 -0.79426 D7 -2.89062 -0.00001 -0.00233 -0.00072 -0.00307 -2.89369 D8 -0.79133 0.00001 -0.00268 -0.00026 -0.00293 -0.79426 D9 1.23360 0.00003 -0.00239 -0.00007 -0.00247 1.23113 D10 0.52221 0.00001 0.00087 0.00099 0.00187 0.52408 D11 -2.68972 0.00002 0.00240 0.00106 0.00346 -2.68625 D12 -1.58850 -0.00001 0.00158 0.00039 0.00196 -1.58654 D13 1.48276 0.00000 0.00311 0.00046 0.00355 1.48632 D14 2.67152 0.00002 0.00141 0.00036 0.00178 2.67331 D15 -0.54040 0.00003 0.00294 0.00043 0.00338 -0.53702 D16 0.52221 0.00001 0.00088 0.00099 0.00187 0.52408 D17 -2.68972 0.00002 0.00240 0.00106 0.00347 -2.68625 D18 -1.58850 -0.00001 0.00158 0.00039 0.00196 -1.58654 D19 1.48276 0.00000 0.00311 0.00046 0.00355 1.48632 D20 2.67152 0.00002 0.00141 0.00036 0.00178 2.67331 D21 -0.54040 0.00003 0.00294 0.00043 0.00338 -0.53702 D22 -0.03554 0.00003 0.00169 0.00006 0.00175 -0.03379 D23 3.08615 0.00000 0.00082 0.00027 0.00108 3.08723 D24 -3.10538 0.00003 0.00021 0.00000 0.00022 -3.10516 D25 0.01631 0.00000 -0.00066 0.00021 -0.00045 0.01586 D26 -0.23637 -0.00007 -0.00316 -0.00064 -0.00381 -0.24018 D27 2.92473 -0.00004 -0.00233 -0.00085 -0.00318 2.92154 D28 2.92473 -0.00004 -0.00233 -0.00085 -0.00318 2.92154 D29 -0.19736 -0.00001 -0.00150 -0.00106 -0.00256 -0.19991 D30 -0.03554 0.00003 0.00169 0.00006 0.00175 -0.03379 D31 -3.10538 0.00003 0.00021 0.00000 0.00022 -3.10516 D32 3.08615 0.00000 0.00082 0.00027 0.00108 3.08723 D33 0.01631 0.00000 -0.00066 0.00021 -0.00045 0.01586 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006414 0.001800 NO RMS Displacement 0.002220 0.001200 NO Predicted change in Energy=-1.684607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203473 -0.736273 0.224951 2 6 0 -1.203469 0.736281 -0.224952 3 6 0 0.105640 1.423485 0.092331 4 6 0 1.252186 0.723944 0.118254 5 6 0 1.252182 -0.723951 -0.118253 6 6 0 0.105631 -1.423486 -0.092332 7 1 0 -1.370187 -0.789181 1.314704 8 1 0 -1.370181 0.789190 -1.314706 9 1 0 0.107817 2.502093 0.234046 10 1 0 2.202885 1.221676 0.296168 11 1 0 2.202878 -1.221689 -0.296167 12 1 0 0.107802 -2.502094 -0.234047 13 1 0 -2.044962 -1.267684 -0.234977 14 1 0 -2.044954 1.267697 0.234975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539749 0.000000 3 C 2.529016 1.512179 0.000000 4 C 2.859000 2.479553 1.343354 0.000000 5 C 2.479553 2.859000 2.443438 1.467084 0.000000 6 C 1.512179 2.529016 2.852954 2.443438 1.343354 7 H 1.103700 2.173792 2.927141 3.255438 2.989053 8 H 2.173792 1.103700 2.135446 2.989053 3.255439 9 H 3.493792 2.246830 1.087880 2.117736 3.441082 10 H 3.929621 3.480003 2.116770 1.087759 2.204778 11 H 3.480003 3.929621 3.397983 2.204778 1.087759 12 H 2.246830 3.493792 3.939124 3.441082 2.117736 13 H 1.096373 2.173496 3.460435 3.868144 3.343715 14 H 2.173496 1.096373 2.160943 3.343715 3.868144 6 7 8 9 10 6 C 0.000000 7 H 2.135446 0.000000 8 H 2.927141 3.066766 0.000000 9 H 3.939124 3.766272 2.741742 0.000000 10 H 3.397983 4.224666 3.943192 2.456143 0.000000 11 H 2.116770 3.943192 4.224667 4.305457 2.514139 12 H 1.087880 2.741742 3.766272 5.026032 4.305457 13 H 2.160943 1.756644 2.419065 4.366424 4.952094 14 H 3.460435 2.419065 1.756644 2.481564 4.248530 11 12 13 14 11 H 0.000000 12 H 2.456143 0.000000 13 H 4.248530 2.481564 0.000000 14 H 4.952094 4.366424 2.578568 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 1.195364 -0.731700 -0.239422 2 6 0 1.195364 0.731699 0.239422 3 6 0 -0.113742 1.425029 -0.064252 4 6 0 -1.260291 0.726138 -0.103960 5 6 0 -1.260292 -0.726137 0.103960 6 6 0 -0.113743 -1.425029 0.064252 7 1 0 1.362076 -0.763116 -1.330007 8 1 0 1.362077 0.763115 1.330007 9 1 0 -0.115916 2.506221 -0.184677 10 1 0 -2.210988 1.227285 -0.272027 11 1 0 -2.210989 -1.227283 0.272027 12 1 0 -0.115917 -2.506221 0.184677 13 1 0 2.036850 -1.272077 0.209940 14 1 0 2.036851 1.272075 -0.209940 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548320 5.0408665 2.6736373 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 218.5575860942 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\cyclohexadiene\Ex 2_cyclohexadiene MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000132 0.000000 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911809 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 -0.000044752 0.000043600 0.000053043 2 6 -0.000044755 -0.000043601 -0.000053043 3 6 0.000053385 0.000003562 0.000023457 4 6 -0.000029990 0.000091493 0.000009578 5 6 -0.000029992 -0.000091491 -0.000009577 6 6 0.000053385 -0.000003559 -0.000023458 7 1 0.000010175 0.000001120 -0.000033620 8 1 0.000010176 -0.000001123 0.000033620 9 1 -0.000000042 0.000007393 -0.000005659 10 1 0.000004108 -0.000007436 0.000001985 11 1 0.000004109 0.000007434 -0.000001986 12 1 -0.000000043 -0.000007393 0.000005662 13 1 0.000007117 -0.000006415 0.000005699 14 1 0.000007119 0.000006416 -0.000005700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091493 RMS 0.000031634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070179 RMS 0.000013912 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= -1.68D-06 DEPred=-1.68D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 1.3334D+00 4.7432D-02 Trust test= 9.96D-01 RLast= 1.58D-02 DXMaxT set to 7.93D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01334 0.01634 0.01974 Eigenvalues --- 0.02229 0.02345 0.03814 0.04223 0.05462 Eigenvalues --- 0.05996 0.09005 0.09324 0.09583 0.12024 Eigenvalues --- 0.12288 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20944 0.21999 0.28068 0.30970 0.31656 Eigenvalues --- 0.32383 0.32891 0.32983 0.33237 0.35138 Eigenvalues --- 0.35139 0.35175 0.35214 0.38124 0.53650 Eigenvalues --- 0.55701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.62244316D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25619 -0.28779 0.01578 0.05177 -0.03595 Iteration 1 RMS(Cart)= 0.00075450 RMS(Int)= 0.00000644 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90970 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R2 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R3 2.08569 -0.00004 -0.00002 -0.00008 -0.00010 2.08559 R4 2.07185 0.00000 -0.00003 0.00002 -0.00001 2.07184 R5 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R6 2.08569 -0.00004 -0.00002 -0.00008 -0.00010 2.08559 R7 2.07185 0.00000 -0.00003 0.00002 -0.00001 2.07184 R8 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R9 2.05580 0.00001 -0.00002 0.00004 0.00001 2.05581 R10 2.77239 0.00007 0.00003 0.00018 0.00022 2.77261 R11 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R12 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R13 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R14 2.05580 0.00001 -0.00002 0.00004 0.00001 2.05581 A1 1.95337 0.00000 -0.00025 0.00002 -0.00026 1.95311 A2 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A3 1.91875 0.00001 0.00002 0.00013 0.00015 1.91890 A4 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A5 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A6 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A7 1.95337 0.00000 -0.00025 0.00002 -0.00026 1.95311 A8 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A9 1.91875 0.00001 0.00002 0.00013 0.00015 1.91890 A10 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A11 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A12 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A13 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A14 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A15 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A16 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A17 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A18 2.06913 -0.00001 -0.00002 -0.00004 -0.00006 2.06906 A19 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A20 2.06913 -0.00001 -0.00002 -0.00004 -0.00006 2.06906 A21 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A22 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A23 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A24 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 D1 -0.73532 -0.00001 -0.00140 -0.00011 -0.00150 -0.73682 D2 1.36410 -0.00001 -0.00144 -0.00019 -0.00163 1.36247 D3 -2.89369 0.00000 -0.00127 -0.00016 -0.00143 -2.89512 D4 1.36410 -0.00001 -0.00144 -0.00019 -0.00163 1.36247 D5 -2.81966 0.00000 -0.00149 -0.00027 -0.00176 -2.82142 D6 -0.79426 0.00000 -0.00131 -0.00025 -0.00156 -0.79582 D7 -2.89369 0.00000 -0.00127 -0.00016 -0.00143 -2.89512 D8 -0.79426 0.00000 -0.00131 -0.00025 -0.00156 -0.79582 D9 1.23113 0.00000 -0.00114 -0.00022 -0.00136 1.22977 D10 0.52408 0.00000 0.00094 0.00007 0.00101 0.52509 D11 -2.68625 0.00000 0.00101 -0.00007 0.00093 -2.68532 D12 -1.58654 0.00000 0.00098 0.00019 0.00118 -1.58536 D13 1.48632 0.00000 0.00104 0.00005 0.00109 1.48741 D14 2.67331 0.00001 0.00081 0.00023 0.00103 2.67433 D15 -0.53702 0.00000 0.00087 0.00008 0.00095 -0.53608 D16 0.52408 0.00000 0.00094 0.00007 0.00101 0.52509 D17 -2.68625 0.00000 0.00101 -0.00007 0.00093 -2.68532 D18 -1.58654 0.00000 0.00098 0.00020 0.00118 -1.58536 D19 1.48632 0.00000 0.00104 0.00005 0.00109 1.48741 D20 2.67331 0.00001 0.00081 0.00023 0.00103 2.67433 D21 -0.53702 0.00000 0.00087 0.00008 0.00095 -0.53608 D22 -0.03379 0.00000 0.00009 -0.00005 0.00003 -0.03376 D23 3.08723 0.00000 0.00006 0.00000 0.00006 3.08729 D24 -3.10516 0.00001 0.00002 0.00010 0.00012 -3.10504 D25 0.01586 0.00000 -0.00001 0.00015 0.00014 0.01601 D26 -0.24018 0.00000 -0.00066 0.00005 -0.00061 -0.24079 D27 2.92154 0.00000 -0.00063 0.00000 -0.00064 2.92091 D28 2.92154 0.00000 -0.00063 0.00000 -0.00064 2.92091 D29 -0.19991 0.00000 -0.00061 -0.00006 -0.00067 -0.20058 D30 -0.03379 0.00000 0.00009 -0.00005 0.00003 -0.03376 D31 -3.10516 0.00001 0.00002 0.00010 0.00012 -3.10504 D32 3.08723 0.00000 0.00006 0.00000 0.00006 3.08729 D33 0.01586 0.00000 -0.00001 0.00015 0.00014 0.01601 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002526 0.001800 NO RMS Displacement 0.000755 0.001200 YES Predicted change in Energy=-4.905196D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203427 -0.736105 0.225358 2 6 0 -1.203423 0.736113 -0.225359 3 6 0 0.105509 1.423483 0.092646 4 6 0 1.252038 0.723946 0.118601 5 6 0 1.252034 -0.723953 -0.118600 6 6 0 0.105501 -1.423483 -0.092646 7 1 0 -1.369229 -0.788328 1.315231 8 1 0 -1.369223 0.788337 -1.315233 9 1 0 0.107547 2.502048 0.234741 10 1 0 2.202740 1.221483 0.297052 11 1 0 2.202733 -1.221497 -0.297051 12 1 0 0.107532 -2.502049 -0.234741 13 1 0 -2.045271 -1.267752 -0.233641 14 1 0 -2.045263 1.267765 0.233639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539666 0.000000 3 C 2.528784 1.512253 0.000000 4 C 2.858751 2.479465 1.343337 0.000000 5 C 2.479465 2.858751 2.443486 1.467200 0.000000 6 C 1.512253 2.528784 2.852989 2.443486 1.343337 7 H 1.103649 2.173667 2.926034 3.254219 2.988484 8 H 2.173668 1.103649 2.135502 2.988484 3.254219 9 H 3.493477 2.246967 1.087887 2.117781 3.441190 10 H 3.929284 3.480006 2.116828 1.087760 2.204843 11 H 3.480006 3.929284 3.397959 2.204843 1.087760 12 H 2.246967 3.493477 3.939160 3.441190 2.117781 13 H 1.096371 2.173534 3.460500 3.868227 3.343826 14 H 2.173534 1.096371 2.161007 3.343826 3.868227 6 7 8 9 10 6 C 0.000000 7 H 2.135502 0.000000 8 H 2.926034 3.066791 0.000000 9 H 3.939160 3.764957 2.742276 0.000000 10 H 3.397959 4.223150 3.942841 2.456331 0.000000 11 H 2.116828 3.942841 4.223150 4.305507 2.514182 12 H 1.087887 2.742276 3.764957 5.026072 4.305507 13 H 2.161007 1.756668 2.419583 4.366395 4.952123 14 H 3.460500 2.419583 1.756668 2.481542 4.248728 11 12 13 14 11 H 0.000000 12 H 2.456331 0.000000 13 H 4.248729 2.481542 0.000000 14 H 4.952123 4.366395 2.578216 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 1.195265 -0.731482 -0.239952 2 6 0 1.195265 0.731482 0.239952 3 6 0 -0.113665 1.425044 -0.064320 4 6 0 -1.260196 0.726165 -0.104180 5 6 0 -1.260196 -0.726165 0.104180 6 6 0 -0.113665 -1.425044 0.064320 7 1 0 1.361066 -0.762022 -1.330649 8 1 0 1.361066 0.762021 1.330649 9 1 0 -0.115699 2.506222 -0.184939 10 1 0 -2.210896 1.227156 -0.272702 11 1 0 -2.210897 -1.227155 0.272702 12 1 0 -0.115700 -2.506222 0.184939 13 1 0 2.037107 -1.272154 0.208383 14 1 0 2.037107 1.272154 -0.208383 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547697 5.0411539 2.6739971 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 218.5609072156 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\cyclohexadiene\Ex 2_cyclohexadiene MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000057 0.000000 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.25D-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 -0.000018205 0.000010418 0.000007078 2 6 -0.000018206 -0.000010417 -0.000007076 3 6 0.000016437 0.000000115 -0.000000899 4 6 -0.000007634 0.000016237 0.000001085 5 6 -0.000007635 -0.000016236 -0.000001086 6 6 0.000016438 -0.000000114 0.000000897 7 1 0.000001364 -0.000001972 -0.000004144 8 1 0.000001365 0.000001971 0.000004144 9 1 0.000001308 -0.000000282 -0.000003136 10 1 0.000001275 -0.000001961 -0.000001840 11 1 0.000001275 0.000001960 0.000001840 12 1 0.000001308 0.000000282 0.000003137 13 1 0.000005455 0.000000651 0.000000995 14 1 0.000005455 -0.000000651 -0.000000995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018206 RMS 0.000007428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012301 RMS 0.000003185 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= -6.33D-08 DEPred=-4.91D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 6.05D-03 DXMaxT set to 7.93D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01332 0.01634 0.01962 Eigenvalues --- 0.02260 0.02345 0.03815 0.04200 0.05462 Eigenvalues --- 0.06011 0.08890 0.09322 0.09409 0.12022 Eigenvalues --- 0.12095 0.15937 0.15958 0.15998 0.20503 Eigenvalues --- 0.20981 0.21999 0.28051 0.30970 0.31334 Eigenvalues --- 0.32316 0.32383 0.32891 0.33390 0.35017 Eigenvalues --- 0.35139 0.35159 0.35175 0.35427 0.53649 Eigenvalues --- 0.54542 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: 1.07266 -0.08487 0.00852 -0.00345 0.00714 Iteration 1 RMS(Cart)= 0.00020883 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R2 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R3 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R4 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R5 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R6 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R7 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R8 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R9 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R10 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R11 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R12 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 A1 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A2 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A3 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A4 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A5 1.93495 0.00000 -0.00004 -0.00001 -0.00005 1.93489 A6 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A7 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A8 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A9 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A10 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A11 1.93495 0.00000 -0.00004 -0.00001 -0.00005 1.93489 A12 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A13 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A14 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A15 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A16 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A17 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A18 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A19 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A20 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A21 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A22 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A23 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A24 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 D1 -0.73682 0.00000 0.00037 0.00002 0.00039 -0.73643 D2 1.36247 0.00000 0.00043 0.00000 0.00042 1.36290 D3 -2.89512 0.00000 0.00039 0.00004 0.00042 -2.89469 D4 1.36247 0.00000 0.00043 0.00000 0.00042 1.36290 D5 -2.82142 0.00000 0.00049 -0.00003 0.00046 -2.82096 D6 -0.79582 0.00000 0.00045 0.00001 0.00046 -0.79537 D7 -2.89512 0.00000 0.00039 0.00004 0.00042 -2.89469 D8 -0.79582 0.00000 0.00045 0.00001 0.00046 -0.79537 D9 1.22977 0.00000 0.00041 0.00005 0.00046 1.23023 D10 0.52509 0.00000 -0.00025 -0.00002 -0.00026 0.52483 D11 -2.68532 0.00000 -0.00029 0.00003 -0.00026 -2.68558 D12 -1.58536 0.00000 -0.00032 -0.00002 -0.00034 -1.58570 D13 1.48741 0.00000 -0.00036 0.00002 -0.00034 1.48707 D14 2.67433 0.00000 -0.00025 -0.00002 -0.00027 2.67406 D15 -0.53608 0.00000 -0.00029 0.00002 -0.00027 -0.53635 D16 0.52509 0.00000 -0.00025 -0.00002 -0.00026 0.52483 D17 -2.68532 0.00000 -0.00029 0.00003 -0.00026 -2.68558 D18 -1.58536 0.00000 -0.00032 -0.00002 -0.00034 -1.58570 D19 1.48741 0.00000 -0.00036 0.00002 -0.00034 1.48707 D20 2.67433 0.00000 -0.00025 -0.00002 -0.00027 2.67406 D21 -0.53608 0.00000 -0.00029 0.00002 -0.00027 -0.53635 D22 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D23 3.08729 0.00000 -0.00001 0.00001 0.00001 3.08730 D24 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D25 0.01601 0.00000 0.00004 -0.00003 0.00000 0.01601 D26 -0.24079 0.00000 0.00016 -0.00002 0.00015 -0.24064 D27 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D28 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D29 -0.20058 0.00000 0.00015 -0.00001 0.00014 -0.20044 D30 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D31 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D32 3.08729 0.00000 -0.00001 0.00001 0.00001 3.08730 D33 0.01601 0.00000 0.00004 -0.00003 0.00000 0.01601 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000689 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-3.676733D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1036 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5123 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1036 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4672 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0878 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9048 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.5317 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.9451 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.4323 -DE/DX = 0.0 ! ! A5 A(6,1,13) 110.8644 -DE/DX = 0.0 ! ! A6 A(7,1,13) 105.9696 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9048 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.5317 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.9451 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.4323 -DE/DX = 0.0 ! ! A11 A(3,2,14) 110.8644 -DE/DX = 0.0 ! ! A12 A(8,2,14) 105.9696 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.405 -DE/DX = 0.0 ! ! A14 A(2,3,9) 118.6676 -DE/DX = 0.0 ! ! A15 A(4,3,9) 120.8079 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.7151 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.7261 -DE/DX = 0.0 ! ! A18 A(5,4,10) 118.5486 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7151 -DE/DX = 0.0 ! ! A20 A(4,5,11) 118.5486 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.7261 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.405 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.6676 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.8079 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -42.2167 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 78.0638 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -165.8779 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 78.0638 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -161.6556 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) -45.5973 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -165.8779 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) -45.5973 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) 70.4609 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 30.0855 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -153.8575 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -90.8345 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 85.2224 -DE/DX = 0.0 ! ! D14 D(13,1,6,5) 153.2281 -DE/DX = 0.0 ! ! D15 D(13,1,6,12) -30.715 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 30.0855 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -153.8575 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -90.8345 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 85.2224 -DE/DX = 0.0 ! ! D20 D(14,2,3,4) 153.2281 -DE/DX = 0.0 ! ! D21 D(14,2,3,9) -30.715 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -1.9342 -DE/DX = 0.0 ! ! D23 D(2,3,4,10) 176.8888 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) -177.906 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) 0.917 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -13.7961 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 167.3558 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) 167.3558 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) -11.4924 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.9342 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -177.906 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 176.8888 -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 -1.203427 -0.736105 0.225358 2 6 0 -1.203423 0.736113 -0.225359 3 6 0 0.105509 1.423483 0.092646 4 6 0 1.252038 0.723946 0.118601 5 6 0 1.252034 -0.723953 -0.118600 6 6 0 0.105501 -1.423483 -0.092646 7 1 0 -1.369229 -0.788328 1.315231 8 1 0 -1.369223 0.788337 -1.315233 9 1 0 0.107547 2.502048 0.234741 10 1 0 2.202740 1.221483 0.297052 11 1 0 2.202733 -1.221497 -0.297051 12 1 0 0.107532 -2.502049 -0.234741 13 1 0 -2.045271 -1.267752 -0.233641 14 1 0 -2.045263 1.267765 0.233639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539666 0.000000 3 C 2.528784 1.512253 0.000000 4 C 2.858751 2.479465 1.343337 0.000000 5 C 2.479465 2.858751 2.443486 1.467200 0.000000 6 C 1.512253 2.528784 2.852989 2.443486 1.343337 7 H 1.103649 2.173667 2.926034 3.254219 2.988484 8 H 2.173668 1.103649 2.135502 2.988484 3.254219 9 H 3.493477 2.246967 1.087887 2.117781 3.441190 10 H 3.929284 3.480006 2.116828 1.087760 2.204843 11 H 3.480006 3.929284 3.397959 2.204843 1.087760 12 H 2.246967 3.493477 3.939160 3.441190 2.117781 13 H 1.096371 2.173534 3.460500 3.868227 3.343826 14 H 2.173534 1.096371 2.161007 3.343826 3.868227 6 7 8 9 10 6 C 0.000000 7 H 2.135502 0.000000 8 H 2.926034 3.066791 0.000000 9 H 3.939160 3.764957 2.742276 0.000000 10 H 3.397959 4.223150 3.942841 2.456331 0.000000 11 H 2.116828 3.942841 4.223150 4.305507 2.514182 12 H 1.087887 2.742276 3.764957 5.026072 4.305507 13 H 2.161007 1.756668 2.419583 4.366395 4.952123 14 H 3.460500 2.419583 1.756668 2.481542 4.248728 11 12 13 14 11 H 0.000000 12 H 2.456331 0.000000 13 H 4.248729 2.481542 0.000000 14 H 4.952123 4.366395 2.578216 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 1.195265 -0.731482 -0.239952 2 6 0 1.195265 0.731482 0.239952 3 6 0 -0.113665 1.425044 -0.064320 4 6 0 -1.260196 0.726165 -0.104180 5 6 0 -1.260196 -0.726165 0.104180 6 6 0 -0.113665 -1.425044 0.064320 7 1 0 1.361066 -0.762022 -1.330649 8 1 0 1.361066 0.762021 1.330649 9 1 0 -0.115699 2.506222 -0.184939 10 1 0 -2.210896 1.227156 -0.272702 11 1 0 -2.210897 -1.227155 0.272702 12 1 0 -0.115700 -2.506222 0.184939 13 1 0 2.037107 -1.272154 0.208383 14 1 0 2.037107 1.272154 -0.208383 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547697 5.0411539 2.6739971 ********************************************************************** 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 -- -0.01710 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 1.94359 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 0.70173 0.70184 -0.02280 -0.02494 0.00257 2 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 3 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 4 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 5 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 6 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 7 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 8 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 9 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 10 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 11 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 12 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 13 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 14 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 15 4YZ -0.00012 0.00003 0.00006 0.00002 -0.00002 16 2 C 1S 0.70174 -0.70184 -0.02280 0.02493 0.00257 17 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 18 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 19 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 20 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 21 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 22 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 23 3PY -0.00112 -0.00207 0.00003 -0.00056 -0.00004 24 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 25 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 26 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 27 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 28 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 29 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 30 4YZ -0.00012 -0.00003 0.00006 -0.00002 -0.00002 31 3 C 1S 0.02271 -0.02480 0.69234 -0.69413 -0.11409 32 2S 0.00084 -0.00113 0.03444 -0.03453 -0.00615 33 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 34 2PY 0.00013 0.00001 -0.00011 0.00011 0.00021 35 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 36 3S 0.00313 -0.00423 -0.01049 0.01072 0.00523 37 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 38 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 39 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 40 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 41 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 42 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 43 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 44 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 45 4YZ 0.00005 0.00004 -0.00001 0.00002 -0.00001 46 4 C 1S 0.00112 -0.00184 0.11374 -0.10150 0.69262 47 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 48 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 49 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 50 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 51 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 52 3PX 0.00016 0.00101 0.00165 -0.00203 -0.00130 53 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 54 3PZ -0.00002 0.00014 0.00023 -0.00018 -0.00014 55 4XX 0.00000 -0.00005 -0.00123 0.00114 -0.00652 56 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 57 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 58 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 59 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 60 4YZ -0.00001 0.00002 0.00001 -0.00001 0.00003 61 5 C 1S 0.00112 0.00184 0.11374 0.10151 0.69262 62 2S -0.00011 0.00020 0.00516 0.00470 0.03442 63 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 64 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 65 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 66 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 67 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 68 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 69 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 70 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 71 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 72 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 73 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 74 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 75 4YZ -0.00001 -0.00002 0.00001 0.00001 0.00003 76 6 C 1S 0.02271 0.02480 0.69230 0.69417 -0.11409 77 2S 0.00084 0.00113 0.03444 0.03454 -0.00615 78 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 79 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 80 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 81 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 82 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 83 3PY 0.00130 0.00170 -0.00188 -0.00162 0.00154 84 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 85 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 86 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 87 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 88 4XY -0.00007 -0.00012 -0.00011 -0.00008 0.00001 89 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 90 4YZ 0.00005 -0.00004 -0.00001 -0.00002 -0.00001 91 7 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 92 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 93 8 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 94 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 95 9 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 96 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 97 10 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 98 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 99 11 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 100 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 101 12 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 102 2S 0.00037 0.00020 0.00095 0.00109 0.00008 103 13 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 104 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 105 14 H 1S -0.00008 -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 -0.00186 -0.08894 -0.11096 0.06272 -0.10245 2 2S -0.00027 0.16567 0.21507 -0.12107 0.20646 3 2PX -0.00004 -0.03693 0.02490 0.04252 0.01910 4 2PY 0.00000 0.01987 0.04045 0.06396 -0.09801 5 2PZ -0.00001 0.01382 0.01052 -0.00032 -0.04015 6 3S 0.00313 0.13095 0.18364 -0.10490 0.20506 7 3PX -0.00096 -0.00843 0.01144 0.00690 0.00975 8 3PY 0.00038 0.00474 0.00567 0.01380 -0.03514 9 3PZ 0.00051 -0.00131 0.00140 0.00217 -0.01682 10 4XX -0.00009 0.00171 -0.00510 -0.00599 0.00011 11 4YY -0.00005 0.00109 0.00325 0.00634 -0.01019 12 4ZZ -0.00003 -0.00287 0.00019 0.00083 0.00339 13 4XY 0.00000 0.00029 -0.00218 -0.00385 -0.00312 14 4XZ -0.00002 -0.00126 0.00145 0.00135 0.00163 15 4YZ 0.00004 0.00109 0.00195 0.00305 -0.00532 16 2 C 1S 0.00186 -0.08894 -0.11096 -0.06272 0.10245 17 2S 0.00027 0.16567 0.21507 0.12107 -0.20646 18 2PX 0.00004 -0.03693 0.02490 -0.04252 -0.01910 19 2PY 0.00000 -0.01987 -0.04045 0.06396 -0.09801 20 2PZ -0.00001 -0.01382 -0.01052 -0.00032 -0.04015 21 3S -0.00313 0.13095 0.18364 0.10490 -0.20506 22 3PX 0.00096 -0.00843 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-0.18890 0.00868 0.25126 -0.09972 76 6 C 1S 0.00200 -0.01751 0.02880 0.00461 0.02009 77 2S 0.01442 -0.55971 0.43045 -0.29612 0.20555 78 2PX 0.08655 0.19235 0.02766 -0.00731 -0.06763 79 2PY 0.07408 -0.23237 0.15550 -0.16606 0.11810 80 2PZ -0.00597 -0.02931 -0.05143 0.06260 -0.03405 81 3S -0.06388 0.96008 -1.94409 0.23971 0.62940 82 3PX -0.20377 -0.26547 -0.00211 -0.11208 0.09981 83 3PY 0.10702 0.78364 -0.85627 0.01998 0.25053 84 3PZ -0.16667 -0.20195 0.33089 0.03722 -0.26010 85 4XX 0.05134 0.10473 0.06450 0.04083 -0.25599 86 4YY -0.22657 -0.01885 -0.30117 0.13092 -0.03901 87 4ZZ 0.20279 -0.18479 0.23682 -0.21067 0.41722 88 4XY 0.01007 -0.17101 0.07605 0.05622 0.17623 89 4XZ -0.22193 -0.14243 0.25767 0.12160 0.15166 90 4YZ -0.08658 -0.15931 0.35447 0.09950 -0.29880 91 7 H 1S 0.28535 0.12112 -0.39656 0.21158 0.12368 92 2S 0.13250 0.18250 -0.08715 -0.00638 0.07152 93 8 H 1S 0.28535 0.12112 0.39656 0.21158 -0.12368 94 2S 0.13250 0.18250 0.08715 -0.00638 -0.07152 95 9 H 1S 0.20270 0.04582 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-- 2.38947 2.52027 2.53031 2.55997 2.60914 1 1 C 1S -0.00101 0.04190 -0.03239 0.02562 0.04403 2 2S -0.06171 0.11257 0.05895 0.16530 0.13592 3 2PX -0.02547 0.10762 -0.08990 0.09219 0.06132 4 2PY -0.05200 0.03668 0.04378 0.11968 -0.11817 5 2PZ -0.00860 -0.04705 0.06213 -0.01829 -0.03562 6 3S -0.00290 -1.12369 0.44886 -0.84686 -1.92476 7 3PX -0.30003 0.62019 -0.26224 0.51360 0.36670 8 3PY 0.38329 0.23137 -0.15268 -0.04276 -0.54783 9 3PZ -0.40660 -0.25495 0.00796 0.06204 -0.35185 10 4XX -0.21036 -0.40140 0.16581 -0.20751 0.14769 11 4YY -0.25055 0.17351 0.14134 -0.01120 -0.25363 12 4ZZ 0.46893 0.27004 -0.41052 0.22409 0.16894 13 4XY 0.22226 -0.09564 0.55698 -0.12135 0.02597 14 4XZ -0.46916 0.13592 0.05903 -0.02541 0.03976 15 4YZ 0.34304 0.06201 0.13891 -0.06317 -0.21297 16 2 C 1S -0.00101 0.04190 0.03239 0.02562 -0.04403 17 2S -0.06171 0.11257 -0.05895 0.16530 -0.13592 18 2PX -0.02547 0.10762 0.08990 0.09219 -0.06132 19 2PY 0.05200 -0.03668 0.04378 -0.11968 -0.11817 20 2PZ 0.00860 0.04705 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0.00003 -0.00011 0.00055 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00014 0.00025 0.00027 -0.00001 99 11 H 1S 0.00000 -0.00023 -0.00077 -0.00001 -0.00001 100 2S 0.00026 -0.00360 -0.01131 -0.00006 -0.00016 101 12 H 1S -0.00200 0.03168 0.00000 0.09693 0.00122 102 2S -0.00130 0.01396 0.00000 0.06283 0.00082 103 13 H 1S 0.00000 -0.00013 -0.00052 0.00000 0.00000 104 2S 0.00014 -0.00211 -0.00712 0.00001 -0.00003 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00011 0.00017 0.00019 0.00000 81 82 83 84 85 81 3S 0.24458 82 3PX 0.00000 0.05309 83 3PY 0.00000 0.00000 0.04866 84 3PZ 0.00000 0.00000 0.00000 0.16998 85 4XX -0.00322 0.00000 0.00000 0.00000 0.00136 86 4YY 0.00313 0.00000 0.00000 0.00000 -0.00034 87 4ZZ -0.00726 0.00000 0.00000 0.00000 0.00010 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 -0.00108 -0.00220 0.00040 -0.00308 0.00000 92 2S -0.00438 -0.00436 0.00034 -0.01565 -0.00024 93 8 H 1S -0.00016 -0.00009 -0.00025 0.00027 0.00000 94 2S -0.00131 -0.00004 -0.00081 0.00358 -0.00002 95 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 96 2S 0.00016 0.00000 0.00010 0.00001 0.00000 97 10 H 1S 0.00011 0.00016 0.00009 -0.00001 0.00000 98 2S 0.00174 0.00179 0.00145 -0.00013 0.00001 99 11 H 1S -0.00410 -0.00227 -0.00020 -0.00002 0.00016 100 2S -0.01541 -0.01220 -0.00059 -0.00013 0.00098 101 12 H 1S 0.03862 -0.00001 0.04510 0.00044 -0.00130 102 2S 0.02299 0.00000 0.04193 0.00038 -0.00354 103 13 H 1S -0.00262 -0.00179 0.00003 -0.00006 0.00012 104 2S -0.00879 -0.00696 0.00002 -0.00027 0.00078 105 14 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 106 2S 0.00093 0.00165 0.00053 0.00000 0.00001 86 87 88 89 90 86 4YY 0.00182 87 4ZZ -0.00004 0.00093 88 4XY 0.00000 0.00000 0.00094 89 4XZ 0.00000 0.00000 0.00000 0.00074 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 91 7 H 1S 0.00000 0.00003 0.00000 0.00009 0.00001 92 2S 0.00005 0.00036 -0.00005 0.00036 0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00001 0.00003 -0.00001 -0.00002 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00002 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 100 2S -0.00043 0.00013 -0.00007 0.00002 0.00000 101 12 H 1S 0.00741 -0.00072 0.00000 0.00000 0.00017 102 2S 0.00656 -0.00078 0.00000 0.00000 0.00003 103 13 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 104 2S -0.00025 -0.00005 -0.00003 0.00003 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21337 92 2S 0.11382 0.16548 93 8 H 1S 0.00000 0.00047 0.21337 94 2S 0.00047 0.00576 0.11382 0.16548 95 9 H 1S 0.00000 0.00000 0.00000 0.00021 0.21637 96 2S 0.00000 0.00003 0.00020 0.00213 0.11352 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 98 2S 0.00000 0.00001 -0.00001 -0.00017 -0.00103 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 -0.00017 0.00000 0.00001 0.00000 101 12 H 1S 0.00000 0.00021 0.00000 0.00000 0.00000 102 2S 0.00020 0.00213 0.00000 0.00003 0.00000 103 13 H 1S -0.00046 -0.00766 -0.00002 -0.00118 0.00000 104 2S -0.00741 -0.02222 -0.00090 -0.00487 0.00000 105 14 H 1S -0.00002 -0.00118 -0.00046 -0.00766 -0.00001 106 2S -0.00090 -0.00487 -0.00741 -0.02222 -0.00067 96 97 98 99 100 96 2S 0.15729 97 10 H 1S -0.00114 0.21739 98 2S -0.00584 0.11592 0.16574 99 11 H 1S 0.00000 -0.00001 -0.00068 0.21739 100 2S -0.00016 -0.00068 -0.00373 0.11592 0.16574 101 12 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00103 102 2S 0.00001 0.00000 -0.00016 -0.00114 -0.00584 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00014 0.00000 0.00001 0.00000 -0.00014 105 14 H 1S -0.00064 0.00000 0.00000 0.00000 0.00000 106 2S -0.00284 0.00000 -0.00014 0.00000 0.00001 101 102 103 104 105 101 12 H 1S 0.21637 102 2S 0.11352 0.15729 103 13 H 1S -0.00001 -0.00064 0.21525 104 2S -0.00067 -0.00284 0.11367 0.15703 105 14 H 1S 0.00000 0.00000 0.00000 -0.00005 0.21525 106 2S 0.00000 -0.00014 -0.00005 0.00002 0.11367 106 106 2S 0.15703 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.68029 3 2PX 0.70624 4 2PY 0.69363 5 2PZ 0.71189 6 3S 0.59795 7 3PX 0.30105 8 3PY 0.25606 9 3PZ 0.33246 10 4XX 0.00163 11 4YY -0.00285 12 4ZZ 0.00724 13 4XY 0.01051 14 4XZ 0.00561 15 4YZ 0.00492 16 2 C 1S 1.99208 17 2S 0.68029 18 2PX 0.70624 19 2PY 0.69363 20 2PZ 0.71189 21 3S 0.59795 22 3PX 0.30105 23 3PY 0.25606 24 3PZ 0.33246 25 4XX 0.00163 26 4YY -0.00285 27 4ZZ 0.00724 28 4XY 0.01051 29 4XZ 0.00561 30 4YZ 0.00492 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74277 34 2PY 0.73833 35 2PZ 0.56638 36 3S 0.53291 37 3PX 0.18346 38 3PY 0.23508 39 3PZ 0.41582 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99184 47 2S 0.70864 48 2PX 0.75978 49 2PY 0.73306 50 2PZ 0.57774 51 3S 0.50231 52 3PX 0.20188 53 3PY 0.20061 54 3PZ 0.43060 55 4XX 0.01005 56 4YY 0.00173 57 4ZZ -0.02346 58 4XY 0.01195 59 4XZ 0.00384 60 4YZ 0.00534 61 5 C 1S 1.99184 62 2S 0.70864 63 2PX 0.75978 64 2PY 0.73306 65 2PZ 0.57774 66 3S 0.50231 67 3PX 0.20188 68 3PY 0.20061 69 3PZ 0.43060 70 4XX 0.01005 71 4YY 0.00173 72 4ZZ -0.02346 73 4XY 0.01195 74 4XZ 0.00384 75 4YZ 0.00534 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74277 79 2PY 0.73833 80 2PZ 0.56638 81 3S 0.53291 82 3PX 0.18346 83 3PY 0.23508 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.52574 92 2S 0.32476 93 8 H 1S 0.52574 94 2S 0.32476 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.53343 98 2S 0.34384 99 11 H 1S 0.53343 100 2S 0.34384 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.53050 106 2S 0.32998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031065 0.372943 -0.028050 -0.027372 -0.035436 0.371965 2 C 0.372943 5.031065 0.371965 -0.035436 -0.027372 -0.028050 3 C -0.028050 0.371965 4.934231 0.665112 -0.032211 -0.039849 4 C -0.027372 -0.035436 0.665112 4.826546 0.435980 -0.032211 5 C -0.035436 -0.027372 -0.032211 0.435980 4.826546 0.665112 6 C 0.371965 -0.028050 -0.039849 -0.032211 0.665112 4.934231 7 H 0.359875 -0.036899 0.001472 0.003809 -0.007369 -0.041263 8 H -0.036899 0.359875 -0.041263 -0.007369 0.003809 0.001472 9 H 0.003777 -0.051529 0.361438 -0.035830 0.005068 0.000278 10 H -0.000093 0.006482 -0.050021 0.361585 -0.047882 0.005827 11 H 0.006482 -0.000093 0.005827 -0.047882 0.361585 -0.050021 12 H -0.051529 0.003777 0.000278 0.005068 -0.035830 0.361438 13 H 0.364904 -0.032908 0.003799 0.000777 0.003142 -0.029602 14 H -0.032908 0.364904 -0.029602 0.003142 0.000777 0.003799 7 8 9 10 11 12 1 C 0.359875 -0.036899 0.003777 -0.000093 0.006482 -0.051529 2 C -0.036899 0.359875 -0.051529 0.006482 -0.000093 0.003777 3 C 0.001472 -0.041263 0.361438 -0.050021 0.005827 0.000278 4 C 0.003809 -0.007369 -0.035830 0.361585 -0.047882 0.005068 5 C -0.007369 0.003809 0.005068 -0.047882 0.361585 -0.035830 6 C -0.041263 0.001472 0.000278 0.005827 -0.050021 0.361438 7 H 0.606489 0.006698 0.000035 0.000007 -0.000178 0.002542 8 H 0.006698 0.606489 0.002542 -0.000178 0.000007 0.000035 9 H 0.000035 0.002542 0.600692 -0.008026 -0.000167 0.000013 10 H 0.000007 -0.000178 -0.008026 0.614979 -0.005102 -0.000167 11 H -0.000178 0.000007 -0.000167 -0.005102 0.614979 -0.008026 12 H 0.002542 0.000035 0.000013 -0.000167 -0.008026 0.600692 13 H -0.037742 -0.006978 -0.000140 0.000009 -0.000148 -0.004162 14 H -0.006978 -0.037742 -0.004162 -0.000148 0.000009 -0.000140 13 14 1 C 0.364904 -0.032908 2 C -0.032908 0.364904 3 C 0.003799 -0.029602 4 C 0.000777 0.003142 5 C 0.003142 0.000777 6 C -0.029602 0.003799 7 H -0.037742 -0.006978 8 H -0.006978 -0.037742 9 H -0.000140 -0.004162 10 H 0.000009 -0.000148 11 H -0.000148 0.000009 12 H -0.004162 -0.000140 13 H 0.599606 -0.000081 14 H -0.000081 0.599606 Mulliken charges: 1 1 C -0.298724 2 C -0.298724 3 C -0.123125 4 C -0.115919 5 C -0.115919 6 C -0.123125 7 H 0.149503 8 H 0.149503 9 H 0.126011 10 H 0.122729 11 H 0.122729 12 H 0.126011 13 H 0.139525 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009696 2 C -0.009696 3 C 0.002886 4 C 0.006810 5 C 0.006810 6 C 0.002886 Electronic spatial extent (au): = 508.2424 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= -305.8891 YYYY= -295.4452 ZZZZ= -60.8317 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0997 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609072156D+02 E-N=-9.769112575682D+02 KE= 2.310703017123D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570672 10 O -0.612572 1.422424 11 O -0.582385 1.404181 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017481 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 1.264764 25 V 0.097600 0.948799 26 V 0.139795 0.930360 27 V 0.141214 1.058671 28 V 0.153443 0.988458 29 V 0.168560 1.270645 30 V 0.173890 1.208533 31 V 0.194521 1.184217 32 V 0.212149 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641256 35 V 0.269876 1.467271 36 V 0.342131 1.413705 37 V 0.408896 1.816896 38 V 0.482374 1.628606 39 V 0.487835 1.517305 40 V 0.530976 1.953124 41 V 0.552171 1.763348 42 V 0.582335 1.938947 43 V 0.586189 2.105784 44 V 0.601589 2.225637 45 V 0.608771 2.045150 46 V 0.637386 2.140980 47 V 0.643076 2.561520 48 V 0.648332 1.998514 49 V 0.661960 2.269030 50 V 0.724546 2.229230 51 V 0.734608 2.176106 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671699 55 V 0.851675 2.756100 56 V 0.865269 2.638508 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912474 2.524905 60 V 0.943353 2.608227 61 V 0.952761 2.654467 62 V 0.964984 2.506160 63 V 1.063318 2.192685 64 V 1.066504 2.232264 65 V 1.086371 2.133933 66 V 1.166673 2.259556 67 V 1.250754 2.325892 68 V 1.345362 2.443752 69 V 1.385946 2.442057 70 V 1.410979 2.481267 71 V 1.508578 2.637381 72 V 1.517437 2.712555 73 V 1.578982 2.734067 74 V 1.598497 2.740593 75 V 1.703702 2.741710 76 V 1.727590 3.076559 77 V 1.852887 3.098457 78 V 1.861001 3.120667 79 V 1.902086 3.181699 80 V 1.933572 3.448198 81 V 1.943595 3.337605 82 V 2.007152 3.402464 83 V 2.036411 3.319203 84 V 2.054974 3.426339 85 V 2.181406 3.483693 86 V 2.187770 3.600058 87 V 2.226552 3.577724 88 V 2.238289 3.487725 89 V 2.327947 3.649375 90 V 2.383351 3.764996 91 V 2.389472 3.743274 92 V 2.520274 3.898883 93 V 2.530306 4.099592 94 V 2.559967 3.895592 95 V 2.609144 4.085040 96 V 2.679317 4.302159 97 V 2.691860 4.552067 98 V 2.744467 4.443223 99 V 2.945961 4.824676 100 V 3.174900 4.902444 101 V 4.099211 10.157295 102 V 4.160966 10.201534 103 V 4.172066 10.226326 104 V 4.373298 10.217893 105 V 4.386616 10.231130 106 V 4.602417 10.324148 Total kinetic energy from orbitals= 2.310703017123D+02 1|1| IMPERIAL COLLEGE-CHWS-123|FOpt|RB3LYP|6-31G(d)|C6H8|WQT14|22-Feb- 2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint||Title Card Required||0,1|C,-1.2034274485,-0.73 61053239,0.2253579062|C,-1.2034227778,0.736112812,-0.225359435|C,0.105 5091391,1.4234827701,0.0926460505|C,1.2520381204,0.7239459728,0.118600 6548|C,1.2520338295,-0.7239534195,-0.1185999635|C,0.1055005696,-1.4234 832444,-0.092646415|H,-1.3692292265,-0.7883280911,1.3152308886|H,-1.36 92233028,0.7883366238,-1.3152325583|H,0.1075469368,2.5020483279,0.2347 41057|H,2.2027397862,1.2214834991,0.2970523161|H,2.2027326333,-1.22149 67137,-0.2970507851|H,0.107531931,-2.5020488073,-0.234741475|H,-2.0452 708481,-1.2677522308,-0.2336407529|H,-2.0452633419,1.267764825,0.23363 85117||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=2.540e- 009|RMSF=7.428e-006|Dipole=-0.1485163,0.0000005,0.|Quadrupole=1.152241 9,0.8935522,-2.0457941,-0.0000009,0.0000025,0.3570172|PG=C01 [X(C6H8)] ||@ Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 12 minutes 10.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 22 21:57:46 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\cyclohexadiene\Ex 2_cyclohexadiene MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2034274485,-0.7361053239,0.2253579062 C,0,-1.2034227778,0.736112812,-0.225359435 C,0,0.1055091391,1.4234827701,0.0926460505 C,0,1.2520381204,0.7239459728,0.1186006548 C,0,1.2520338295,-0.7239534195,-0.1185999635 C,0,0.1055005696,-1.4234832444,-0.092646415 H,0,-1.3692292265,-0.7883280911,1.3152308886 H,0,-1.3692233028,0.7883366238,-1.3152325583 H,0,0.1075469368,2.5020483279,0.234741057 H,0,2.2027397862,1.2214834991,0.2970523161 H,0,2.2027326333,-1.2214967137,-0.2970507851 H,0,0.107531931,-2.5020488073,-0.234741475 H,0,-2.0452708481,-1.2677522308,-0.2336407529 H,0,-2.0452633419,1.267764825,0.2336385117 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5123 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1036 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0964 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5123 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1036 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0964 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3433 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0879 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4672 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0878 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3433 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0878 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.9048 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.5317 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.9451 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.4323 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 110.8644 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 105.9696 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.9048 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.5317 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 109.9451 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 108.4323 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 110.8644 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 105.9696 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.405 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 118.6676 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 120.8079 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.7151 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 120.7261 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 118.5486 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.7151 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 118.5486 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 120.7261 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.405 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 118.6676 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.8079 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -42.2167 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 78.0638 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -165.8779 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 78.0638 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -161.6556 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) -45.5973 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -165.8779 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) -45.5973 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,14) 70.4609 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 30.0855 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -153.8575 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -90.8345 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 85.2224 calculate D2E/DX2 analytically ! ! D14 D(13,1,6,5) 153.2281 calculate D2E/DX2 analytically ! ! D15 D(13,1,6,12) -30.715 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 30.0855 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) -153.8575 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) -90.8345 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) 85.2224 calculate D2E/DX2 analytically ! ! D20 D(14,2,3,4) 153.2281 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,9) -30.715 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -1.9342 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,10) 176.8888 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,5) -177.906 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,10) 0.917 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -13.7961 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) 167.3558 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) 167.3558 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) -11.4924 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -1.9342 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) -177.906 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 176.8888 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 -1.203427 -0.736105 0.225358 2 6 0 -1.203423 0.736113 -0.225359 3 6 0 0.105509 1.423483 0.092646 4 6 0 1.252038 0.723946 0.118601 5 6 0 1.252034 -0.723953 -0.118600 6 6 0 0.105501 -1.423483 -0.092646 7 1 0 -1.369229 -0.788328 1.315231 8 1 0 -1.369223 0.788337 -1.315233 9 1 0 0.107547 2.502048 0.234741 10 1 0 2.202740 1.221483 0.297052 11 1 0 2.202733 -1.221497 -0.297051 12 1 0 0.107532 -2.502049 -0.234741 13 1 0 -2.045271 -1.267752 -0.233641 14 1 0 -2.045263 1.267765 0.233639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539666 0.000000 3 C 2.528784 1.512253 0.000000 4 C 2.858751 2.479465 1.343337 0.000000 5 C 2.479465 2.858751 2.443486 1.467200 0.000000 6 C 1.512253 2.528784 2.852989 2.443486 1.343337 7 H 1.103649 2.173667 2.926034 3.254219 2.988484 8 H 2.173668 1.103649 2.135502 2.988484 3.254219 9 H 3.493477 2.246967 1.087887 2.117781 3.441190 10 H 3.929284 3.480006 2.116828 1.087760 2.204843 11 H 3.480006 3.929284 3.397959 2.204843 1.087760 12 H 2.246967 3.493477 3.939160 3.441190 2.117781 13 H 1.096371 2.173534 3.460500 3.868227 3.343826 14 H 2.173534 1.096371 2.161007 3.343826 3.868227 6 7 8 9 10 6 C 0.000000 7 H 2.135502 0.000000 8 H 2.926034 3.066791 0.000000 9 H 3.939160 3.764957 2.742276 0.000000 10 H 3.397959 4.223150 3.942841 2.456331 0.000000 11 H 2.116828 3.942841 4.223150 4.305507 2.514182 12 H 1.087887 2.742276 3.764957 5.026072 4.305507 13 H 2.161007 1.756668 2.419583 4.366395 4.952123 14 H 3.460500 2.419583 1.756668 2.481542 4.248728 11 12 13 14 11 H 0.000000 12 H 2.456331 0.000000 13 H 4.248729 2.481542 0.000000 14 H 4.952123 4.366395 2.578216 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 1.195265 -0.731482 -0.239952 2 6 0 1.195265 0.731482 0.239952 3 6 0 -0.113665 1.425044 -0.064320 4 6 0 -1.260196 0.726165 -0.104180 5 6 0 -1.260196 -0.726165 0.104180 6 6 0 -0.113665 -1.425044 0.064320 7 1 0 1.361066 -0.762022 -1.330649 8 1 0 1.361066 0.762021 1.330649 9 1 0 -0.115699 2.506222 -0.184939 10 1 0 -2.210896 1.227156 -0.272702 11 1 0 -2.210897 -1.227155 0.272702 12 1 0 -0.115700 -2.506222 0.184939 13 1 0 2.037107 -1.272154 0.208383 14 1 0 2.037107 1.272154 -0.208383 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547697 5.0411539 2.6739971 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.258723226989 -1.382300940404 -0.453444472536 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 2.258723226989 -1.382300940404 -0.453444472536 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 2.258723226989 -1.382300940404 -0.453444472536 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.258723226989 -1.382300940404 -0.453444472536 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.258723625760 1.382300315372 0.453444466888 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.258723625760 1.382300315372 0.453444466888 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.258723625760 1.382300315372 0.453444466888 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.258723625760 1.382300315372 0.453444466888 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.214795363722 2.692942709042 -0.121547779776 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.214795363722 2.692942709042 -0.121547779776 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.214795363722 2.692942709042 -0.121547779776 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.214795363722 2.692942709042 -0.121547779776 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.381425365977 1.372253377481 -0.196872220403 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 -2.381425365977 1.372253377481 -0.196872220403 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 -2.381425365977 1.372253377481 -0.196872220403 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.381425365977 1.372253377481 -0.196872220403 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.381425754274 -1.372252724240 0.196872199425 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -2.381425754274 -1.372252724240 0.196872199425 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -2.381425754274 -1.372252724240 0.196872199425 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.381425754274 -1.372252724240 0.196872199425 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.214796114994 -2.692942655606 0.121547802262 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -0.214796114994 -2.692942655606 0.121547802262 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -0.214796114994 -2.692942655606 0.121547802262 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.214796114994 -2.692942655606 0.121547802262 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 2.572041944002 -1.440012405714 -2.514561311627 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 2.572041944002 -1.440012405714 -2.514561311627 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 2.572042446472 1.440011762958 2.514561291289 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 2.572042446472 1.440011762958 2.514561291289 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.218639884395 4.736073032100 -0.349483510803 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.218639884395 4.736073032100 -0.349483510803 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -4.177988310538 2.318988912394 -0.515332237806 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 -4.177988310538 2.318988912394 -0.515332237806 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -4.177988966167 -2.318987737622 0.515332248920 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -4.177988966167 -2.318987737622 0.515332248920 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.218641190538 -4.736072965753 0.349483638058 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.218641190538 -4.736072965753 0.349483638058 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.849573893672 -2.404023244331 0.393785995995 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.849573893672 -2.404023244331 0.393785995995 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.849574544806 2.404022156106 -0.393786089189 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 3.849574544806 2.404022156106 -0.393786089189 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 218.5609072156 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\cyclohexadiene\Ex 2_cyclohexadiene MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.11D-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. 19 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= 4.17D-14 3.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 232 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 -- -0.01710 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 1.94359 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 0.70173 0.70184 -0.02280 -0.02493 0.00257 2 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 3 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 4 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 5 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 6 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 7 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 8 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 9 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 10 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 11 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 12 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 13 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 14 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 15 4YZ -0.00012 0.00003 0.00006 0.00002 -0.00002 16 2 C 1S 0.70174 -0.70184 -0.02280 0.02493 0.00257 17 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 18 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 19 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 20 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 21 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 22 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 23 3PY -0.00112 -0.00207 0.00003 -0.00056 -0.00004 24 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 25 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 26 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 27 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 28 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 29 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 30 4YZ -0.00012 -0.00003 0.00006 -0.00002 -0.00002 31 3 C 1S 0.02271 -0.02480 0.69234 -0.69413 -0.11409 32 2S 0.00084 -0.00113 0.03444 -0.03453 -0.00615 33 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 34 2PY 0.00013 0.00001 -0.00011 0.00011 0.00021 35 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 36 3S 0.00313 -0.00423 -0.01049 0.01073 0.00523 37 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 38 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 39 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 40 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 41 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 42 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 43 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 44 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 45 4YZ 0.00005 0.00004 -0.00001 0.00002 -0.00001 46 4 C 1S 0.00112 -0.00184 0.11374 -0.10150 0.69262 47 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 48 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 49 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 50 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 51 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 52 3PX 0.00016 0.00101 0.00165 -0.00203 -0.00130 53 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 54 3PZ -0.00002 0.00014 0.00023 -0.00018 -0.00014 55 4XX 0.00000 -0.00005 -0.00123 0.00114 -0.00652 56 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 57 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 58 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 59 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 60 4YZ -0.00001 0.00002 0.00001 -0.00001 0.00003 61 5 C 1S 0.00112 0.00184 0.11374 0.10151 0.69262 62 2S -0.00011 0.00020 0.00516 0.00470 0.03442 63 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 64 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 65 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 66 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 67 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 68 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 69 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 70 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 71 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 72 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 73 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 74 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 75 4YZ -0.00001 -0.00002 0.00001 0.00001 0.00003 76 6 C 1S 0.02271 0.02480 0.69230 0.69417 -0.11409 77 2S 0.00084 0.00113 0.03444 0.03454 -0.00615 78 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 79 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 80 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 81 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 82 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 83 3PY 0.00130 0.00170 -0.00188 -0.00162 0.00154 84 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 85 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 86 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 87 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 88 4XY -0.00007 -0.00012 -0.00011 -0.00008 0.00001 89 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 90 4YZ 0.00005 -0.00004 -0.00001 -0.00002 -0.00001 91 7 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 92 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 93 8 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 94 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 95 9 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 96 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 97 10 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 98 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 99 11 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 100 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 101 12 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 102 2S 0.00037 0.00020 0.00095 0.00109 0.00008 103 13 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 104 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 105 14 H 1S -0.00008 -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 -0.00186 -0.08894 -0.11096 0.06272 -0.10245 2 2S -0.00027 0.16567 0.21507 -0.12107 0.20646 3 2PX -0.00004 -0.03693 0.02490 0.04252 0.01910 4 2PY 0.00000 0.01987 0.04045 0.06396 -0.09801 5 2PZ -0.00001 0.01382 0.01052 -0.00032 -0.04015 6 3S 0.00313 0.13095 0.18364 -0.10490 0.20506 7 3PX -0.00096 -0.00843 0.01144 0.00690 0.00975 8 3PY 0.00038 0.00474 0.00567 0.01380 -0.03514 9 3PZ 0.00051 -0.00131 0.00140 0.00217 -0.01682 10 4XX -0.00009 0.00171 -0.00510 -0.00599 0.00011 11 4YY -0.00005 0.00109 0.00325 0.00634 -0.01019 12 4ZZ -0.00003 -0.00287 0.00019 0.00083 0.00339 13 4XY 0.00000 0.00029 -0.00218 -0.00385 -0.00312 14 4XZ -0.00002 -0.00126 0.00145 0.00135 0.00163 15 4YZ 0.00004 0.00109 0.00195 0.00305 -0.00532 16 2 C 1S 0.00186 -0.08894 -0.11096 -0.06272 0.10245 17 2S 0.00027 0.16567 0.21507 0.12107 -0.20646 18 2PX 0.00004 -0.03693 0.02490 -0.04252 -0.01910 19 2PY 0.00000 -0.01987 -0.04045 0.06396 -0.09801 20 2PZ -0.00001 -0.01382 -0.01052 -0.00032 -0.04015 21 3S -0.00313 0.13095 0.18364 0.10490 -0.20506 22 3PX 0.00096 -0.00843 0.01144 -0.00690 -0.00975 23 3PY 0.00038 -0.00474 -0.00567 0.01380 -0.03514 24 3PZ 0.00051 0.00131 -0.00140 0.00217 -0.01682 25 4XX 0.00009 0.00171 -0.00510 0.00599 -0.00011 26 4YY 0.00005 0.00109 0.00325 -0.00634 0.01019 27 4ZZ 0.00003 -0.00287 0.00019 -0.00083 -0.00339 28 4XY 0.00000 -0.00029 0.00218 -0.00385 -0.00312 29 4XZ -0.00002 0.00126 -0.00145 0.00135 0.00163 30 4YZ -0.00004 0.00109 0.00195 -0.00305 0.00532 31 3 C 1S -0.10186 -0.09271 0.01519 -0.12679 -0.01449 32 2S -0.00550 0.17663 -0.02993 0.24689 0.02807 33 2PX 0.00015 -0.01119 0.10978 -0.02206 -0.16967 34 2PY 0.00014 -0.05461 0.01063 -0.02039 -0.00572 35 2PZ 0.00001 0.00629 0.01062 0.00578 -0.03167 36 3S 0.00799 0.11312 -0.02379 0.19779 0.04087 37 3PX -0.00095 0.00119 0.01982 0.00003 -0.04194 38 3PY -0.00296 -0.00356 0.00227 0.00034 -0.00748 39 3PZ 0.00020 0.00043 0.00185 0.00085 -0.00809 40 4XX 0.00065 0.00303 0.00194 0.00255 -0.00213 41 4YY 0.00076 0.00222 -0.00019 0.00092 0.00025 42 4ZZ 0.00087 -0.00972 0.00191 -0.01192 -0.00209 43 4XY -0.00005 0.00075 -0.00968 0.00131 0.00816 44 4XZ -0.00003 0.00183 0.00154 0.00233 -0.00231 45 4YZ 0.00001 -0.00156 -0.00077 -0.00205 0.00182 46 4 C 1S 0.69476 -0.09472 0.10589 -0.07316 -0.07804 47 2S 0.03505 0.18077 -0.20690 0.14546 0.15889 48 2PX 0.00018 0.05350 0.00091 0.06342 0.00987 49 2PY -0.00030 -0.02014 0.03760 0.08558 0.09619 50 2PZ 0.00005 0.00799 -0.00638 -0.00081 -0.01615 51 3S -0.01718 0.11809 -0.15157 0.09249 0.11541 52 3PX -0.00370 0.00463 0.00865 -0.01138 -0.02713 53 3PY 0.00300 -0.00393 0.00713 0.02163 0.03018 54 3PZ -0.00070 0.00060 -0.00036 -0.00231 -0.00820 55 4XX -0.00623 0.00269 0.00132 0.00646 0.00334 56 4YY -0.00607 0.00294 -0.00518 -0.00708 -0.00683 57 4ZZ -0.00651 -0.01015 0.01031 -0.00654 -0.00636 58 4XY 0.00015 0.00048 0.00095 0.00506 -0.00048 59 4XZ -0.00001 0.00140 -0.00130 0.00131 0.00073 60 4YZ -0.00008 -0.00181 0.00267 0.00033 0.00010 61 5 C 1S -0.69476 -0.09472 0.10589 0.07316 0.07804 62 2S -0.03505 0.18077 -0.20690 -0.14546 -0.15889 63 2PX -0.00018 0.05350 0.00091 -0.06342 -0.00987 64 2PY -0.00030 0.02014 -0.03760 0.08558 0.09619 65 2PZ 0.00005 -0.00799 0.00638 -0.00081 -0.01615 66 3S 0.01718 0.11809 -0.15157 -0.09249 -0.11541 67 3PX 0.00370 0.00463 0.00865 0.01138 0.02713 68 3PY 0.00300 0.00393 -0.00713 0.02163 0.03018 69 3PZ -0.00070 -0.00060 0.00036 -0.00231 -0.00820 70 4XX 0.00623 0.00269 0.00132 -0.00646 -0.00334 71 4YY 0.00607 0.00294 -0.00518 0.00708 0.00683 72 4ZZ 0.00651 -0.01015 0.01031 0.00654 0.00636 73 4XY 0.00015 -0.00048 -0.00095 0.00506 -0.00048 74 4XZ -0.00001 -0.00140 0.00130 0.00131 0.00073 75 4YZ 0.00008 -0.00181 0.00267 -0.00033 -0.00010 76 6 C 1S 0.10186 -0.09271 0.01519 0.12679 0.01449 77 2S 0.00550 0.17663 -0.02993 -0.24689 -0.02807 78 2PX -0.00015 -0.01119 0.10978 0.02206 0.16967 79 2PY 0.00014 0.05461 -0.01063 -0.02039 -0.00572 80 2PZ 0.00001 -0.00629 -0.01062 0.00578 -0.03167 81 3S -0.00799 0.11312 -0.02379 -0.19779 -0.04087 82 3PX 0.00095 0.00119 0.01982 -0.00003 0.04194 83 3PY -0.00296 0.00356 -0.00227 0.00034 -0.00748 84 3PZ 0.00020 -0.00043 -0.00185 0.00085 -0.00809 85 4XX -0.00065 0.00303 0.00194 -0.00255 0.00213 86 4YY -0.00076 0.00222 -0.00019 -0.00092 -0.00025 87 4ZZ -0.00087 -0.00972 0.00191 0.01192 0.00209 88 4XY -0.00005 -0.00075 0.00968 0.00131 0.00816 89 4XZ -0.00003 -0.00183 -0.00154 0.00233 -0.00231 90 4YZ -0.00001 -0.00156 -0.00077 0.00205 -0.00182 91 7 H 1S -0.00009 0.04333 0.06717 -0.03748 0.09614 92 2S 0.00010 0.00153 0.01503 -0.00566 0.03500 93 8 H 1S 0.00009 0.04333 0.06717 0.03748 -0.09614 94 2S -0.00010 0.00153 0.01503 0.00566 -0.03500 95 9 H 1S 0.00006 0.03672 -0.00650 0.07585 0.00979 96 2S 0.00021 0.00377 -0.00150 0.01736 0.00454 97 10 H 1S -0.00029 0.03726 -0.06327 0.04174 0.07658 98 2S 0.00046 0.00411 -0.01426 0.00204 0.02253 99 11 H 1S 0.00029 0.03726 -0.06327 -0.04174 -0.07658 100 2S -0.00046 0.00411 -0.01426 -0.00204 -0.02253 101 12 H 1S -0.00006 0.03672 -0.00650 -0.07585 -0.00979 102 2S -0.00021 0.00377 -0.00150 -0.01736 -0.00454 103 13 H 1S -0.00007 0.04002 0.07234 -0.03993 0.09785 104 2S -0.00016 0.00579 0.01531 -0.00892 0.03809 105 14 H 1S 0.00007 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 0.03849 -0.00455 0.04037 -0.02259 0.00007 2 2S -0.07885 0.00989 -0.08100 0.04705 0.00179 3 2PX -0.09859 0.13694 -0.06884 0.10857 -0.18064 4 2PY -0.08225 -0.07746 -0.02245 -0.09327 -0.15796 5 2PZ 0.00497 -0.00949 0.17158 0.22187 -0.03407 6 3S -0.07252 0.01267 -0.10691 0.06383 0.00602 7 3PX -0.03952 0.05880 -0.02992 0.04169 -0.07501 8 3PY -0.02275 -0.03690 -0.01165 -0.04877 -0.07797 9 3PZ 0.00137 0.00407 0.07109 0.09956 -0.00925 10 4XX 0.00663 -0.00193 0.00417 0.00477 0.00050 11 4YY -0.00090 0.00248 0.00679 -0.00311 -0.00094 12 4ZZ -0.00283 0.00351 -0.00795 -0.00463 -0.00034 13 4XY 0.00592 0.00149 0.00702 -0.01085 0.00415 14 4XZ -0.00340 0.00444 -0.00032 0.00537 -0.00360 15 4YZ -0.00281 -0.00318 0.00237 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0.47834 1.51782 -0.76031 54 3PZ -0.14127 -0.05021 0.03187 -0.18300 0.17172 55 4XX -0.43870 -0.12545 0.52426 0.62322 -0.35854 56 4YY 0.17996 -0.18101 -0.26213 -0.51648 0.48602 57 4ZZ 0.31662 0.24978 -0.17406 -0.05167 -0.32931 58 4XY -0.20399 -0.44653 0.15823 0.51974 0.64362 59 4XZ -0.11672 -0.06723 0.11406 -0.02467 -0.09505 60 4YZ -0.03522 -0.15388 0.02042 0.11120 -0.10127 61 5 C 1S -0.04302 0.02456 -0.02477 -0.00566 0.06885 62 2S -0.17457 -0.14720 0.12654 -0.13323 -0.12439 63 2PX 0.12399 -0.37527 0.23976 -0.30254 -0.09641 64 2PY -0.13870 0.31755 -0.01363 0.35998 -0.04083 65 2PZ -0.01317 -0.00275 -0.03286 -0.01329 0.02555 66 3S 2.09035 -0.94233 1.05510 0.01378 -2.08179 67 3PX 1.34355 -0.45167 0.44032 -0.82547 -0.83756 68 3PY 0.04521 0.18408 -0.47834 1.51782 -0.76031 69 3PZ -0.14127 0.05021 -0.03187 -0.18300 0.17172 70 4XX 0.43870 -0.12545 0.52426 -0.62322 0.35854 71 4YY -0.17996 -0.18101 -0.26213 0.51648 -0.48602 72 4ZZ -0.31662 0.24978 -0.17406 0.05167 0.32931 73 4XY -0.20399 0.44653 -0.15823 0.51974 0.64362 74 4XZ -0.11672 0.06723 -0.11406 -0.02468 -0.09505 75 4YZ 0.03522 -0.15388 0.02042 -0.11120 0.10127 76 6 C 1S 0.05540 -0.04868 -0.01040 -0.00075 -0.04235 77 2S 0.03658 0.17422 -0.02885 0.20469 0.07118 78 2PX 0.14508 -0.26493 0.33604 -0.40732 -0.19731 79 2PY -0.19885 0.19958 -0.07904 0.19572 0.08635 80 2PZ 0.01228 -0.01304 -0.02647 0.02101 0.00513 81 3S -2.47001 1.09084 -0.24735 0.62010 1.60217 82 3PX 0.07867 -0.46491 1.06728 -1.32641 0.20357 83 3PY -0.93129 0.43688 -0.04527 -0.01370 0.79286 84 3PZ 0.17283 -0.04091 -0.09425 0.26720 -0.12217 85 4XX -0.20733 0.69292 0.20753 0.12670 0.60749 86 4YY -0.20387 -0.40999 -0.35479 0.05608 -0.49057 87 4ZZ 0.36963 -0.37157 0.02402 -0.08759 -0.19476 88 4XY 0.02914 -0.36438 0.71637 -0.67277 0.03182 89 4XZ 0.01007 0.02198 -0.13996 0.04594 -0.16765 90 4YZ 0.12062 0.02324 0.00454 0.10218 0.02277 91 7 H 1S -0.06626 -0.01483 -0.01268 -0.03113 0.01736 92 2S 0.02651 0.05399 -0.02063 -0.00312 0.02254 93 8 H 1S 0.06626 -0.01483 -0.01268 0.03113 -0.01736 94 2S -0.02651 0.05399 -0.02063 0.00312 -0.02254 95 9 H 1S -0.14757 0.19990 0.17535 0.03479 -0.22476 96 2S 0.24601 -0.02001 -0.08335 0.02742 -0.03529 97 10 H 1S 0.07208 -0.08629 -0.15646 0.02818 0.29325 98 2S -0.27401 -0.03584 0.10992 -0.01450 0.08908 99 11 H 1S -0.07208 -0.08629 -0.15646 -0.02818 -0.29325 100 2S 0.27401 -0.03584 0.10992 0.01450 -0.08908 101 12 H 1S 0.14757 0.19990 0.17535 -0.03479 0.22476 102 2S -0.24601 -0.02001 -0.08335 -0.02742 0.03529 103 13 H 1S -0.10333 -0.08783 -0.07748 -0.01833 -0.04307 104 2S -0.03958 0.02027 -0.02455 0.00970 0.14329 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 -0.09182 0.10198 -0.27309 0.21538 -0.24994 2 2S 0.56276 -0.45019 1.48976 -1.14852 1.36345 3 2PX -0.04827 0.04791 0.01424 -0.08877 0.02109 4 2PY 0.00805 0.06553 0.01956 -0.02438 -0.06179 5 2PZ 0.00275 -0.02216 0.01154 0.00910 -0.02084 6 3S 0.30116 -0.59237 1.05837 -1.36809 1.65952 7 3PX 0.09425 -0.02886 0.00747 0.27253 0.00209 8 3PY -0.08626 -0.16051 -0.09274 0.05034 0.12195 9 3PZ 0.07184 0.04363 -0.03896 0.06535 0.01082 10 4XX -0.31971 0.24234 -1.00337 0.93026 -0.91209 11 4YY -0.31004 0.37257 -0.91112 0.77930 -1.07318 12 4ZZ -0.35849 0.38354 -1.05723 0.78602 -0.94061 13 4XY 0.04584 -0.07324 0.03003 0.10513 -0.00160 14 4XZ -0.01899 0.03493 -0.02542 -0.04737 -0.00440 15 4YZ 0.00736 0.03446 0.03374 -0.07517 -0.06835 16 2 C 1S -0.09182 -0.10198 -0.27309 0.21538 0.24994 17 2S 0.56276 0.45019 1.48976 -1.14852 -1.36345 18 2PX -0.04827 -0.04791 0.01424 -0.08877 -0.02109 19 2PY -0.00805 0.06553 -0.01956 0.02438 -0.06179 20 2PZ -0.00275 -0.02216 -0.01154 -0.00910 -0.02084 21 3S 0.30116 0.59237 1.05837 -1.36809 -1.65952 22 3PX 0.09425 0.02886 0.00747 0.27253 -0.00209 23 3PY 0.08626 -0.16051 0.09274 -0.05034 0.12195 24 3PZ -0.07184 0.04363 0.03896 -0.06535 0.01082 25 4XX -0.31971 -0.24234 -1.00337 0.93026 0.91209 26 4YY -0.31004 -0.37257 -0.91112 0.77930 1.07318 27 4ZZ -0.35849 -0.38354 -1.05723 0.78602 0.94061 28 4XY -0.04584 -0.07324 -0.03003 -0.10513 -0.00160 29 4XZ 0.01899 0.03493 0.02542 0.04737 -0.00440 30 4YZ 0.00736 -0.03446 0.03374 -0.07517 0.06835 31 3 C 1S -0.15424 -0.29764 -0.15022 -0.26763 0.04993 32 2S 1.08276 1.85280 0.85751 1.52954 -0.18194 33 2PX -0.09429 -0.00880 0.16063 0.03694 -0.17079 34 2PY -0.06784 0.04938 0.06607 0.14314 -0.07328 35 2PZ 0.00089 -0.01148 0.00393 -0.01663 -0.01551 36 3S 0.22230 0.87026 0.68219 1.81963 -0.47888 37 3PX 0.00211 -0.00410 -0.24112 0.06700 0.25750 38 3PY 0.02901 -0.03267 -0.14487 -0.44801 0.17134 39 3PZ 0.01189 0.00615 0.02046 0.08175 0.02369 40 4XX -0.52891 -1.15413 -0.59309 -1.26208 0.25502 41 4YY -0.60131 -1.15795 -0.61156 -1.03246 0.19082 42 4ZZ -0.59618 -1.15499 -0.55076 -1.00191 0.15761 43 4XY 0.04327 -0.03134 -0.15124 -0.00858 0.14817 44 4XZ 0.00964 -0.00203 0.02212 -0.02881 -0.01503 45 4YZ -0.00280 0.00713 -0.03446 0.01930 -0.00297 46 4 C 1S -0.27963 -0.13919 0.17575 0.08569 -0.24333 47 2S 1.84343 0.90976 -0.92898 -0.44108 1.43541 48 2PX 0.00396 0.10345 0.15546 0.14678 -0.11659 49 2PY -0.04557 0.14528 0.06797 0.10166 0.06251 50 2PZ 0.00596 -0.00226 0.00575 0.00666 -0.03071 51 3S 0.62374 0.40993 -0.88282 -0.77978 1.70170 52 3PX -0.03368 0.00591 -0.25715 -0.25135 0.31456 53 3PY 0.02298 -0.16194 -0.04601 -0.03369 -0.16259 54 3PZ -0.00461 0.00351 -0.04075 -0.03647 0.05839 55 4XX -1.12496 -0.42554 0.75036 0.44641 -1.00282 56 4YY -0.99223 -0.60424 0.59779 0.35784 -1.16254 57 4ZZ -1.08017 -0.55318 0.67231 0.29697 -0.90421 58 4XY 0.00402 0.05636 0.08099 0.12157 -0.10933 59 4XZ -0.00990 -0.00127 0.00351 0.01644 0.01258 60 4YZ -0.02032 0.02239 0.02345 0.01155 0.02996 61 5 C 1S -0.27963 0.13919 0.17575 0.08569 0.24333 62 2S 1.84343 -0.90976 -0.92898 -0.44108 -1.43541 63 2PX 0.00396 -0.10345 0.15546 0.14678 0.11659 64 2PY 0.04557 0.14528 -0.06797 -0.10166 0.06251 65 2PZ -0.00596 -0.00226 -0.00575 -0.00666 -0.03071 66 3S 0.62374 -0.40993 -0.88282 -0.77978 -1.70170 67 3PX -0.03368 -0.00591 -0.25715 -0.25135 -0.31456 68 3PY -0.02298 -0.16194 0.04601 0.03369 -0.16259 69 3PZ 0.00461 0.00351 0.04075 0.03647 0.05839 70 4XX -1.12496 0.42554 0.75036 0.44641 1.00282 71 4YY -0.99223 0.60424 0.59779 0.35784 1.16254 72 4ZZ -1.08017 0.55318 0.67231 0.29697 0.90421 73 4XY -0.00402 0.05636 -0.08099 -0.12157 -0.10933 74 4XZ 0.00990 -0.00127 -0.00351 -0.01644 0.01258 75 4YZ -0.02032 -0.02239 0.02345 0.01155 -0.02996 76 6 C 1S -0.15424 0.29764 -0.15022 -0.26763 -0.04993 77 2S 1.08276 -1.85280 0.85751 1.52954 0.18194 78 2PX -0.09429 0.00880 0.16063 0.03694 0.17079 79 2PY 0.06784 0.04938 -0.06607 -0.14314 -0.07328 80 2PZ -0.00089 -0.01148 -0.00393 0.01663 -0.01551 81 3S 0.22230 -0.87026 0.68219 1.81963 0.47888 82 3PX 0.00211 0.00410 -0.24112 0.06700 -0.25750 83 3PY -0.02901 -0.03267 0.14487 0.44801 0.17134 84 3PZ -0.01189 0.00615 -0.02046 -0.08175 0.02369 85 4XX -0.52891 1.15413 -0.59309 -1.26208 -0.25502 86 4YY -0.60131 1.15795 -0.61156 -1.03246 -0.19082 87 4ZZ -0.59618 1.15499 -0.55076 -1.00191 -0.15761 88 4XY -0.04327 -0.03134 0.15124 0.00858 0.14817 89 4XZ -0.00964 -0.00203 -0.02212 0.02881 -0.01503 90 4YZ -0.00280 -0.00713 -0.03446 0.01930 0.00297 91 7 H 1S 0.06571 -0.01927 0.09783 0.00334 0.02178 92 2S -0.09994 0.17781 -0.32740 0.21302 -0.29340 93 8 H 1S 0.06571 0.01927 0.09783 0.00334 -0.02178 94 2S -0.09994 -0.17781 -0.32740 0.21302 0.29340 95 9 H 1S 0.07922 0.12058 0.07728 0.08244 -0.02683 96 2S -0.12292 -0.22120 -0.09179 -0.12081 0.00691 97 10 H 1S 0.12890 0.05295 -0.06415 -0.03156 0.06773 98 2S -0.24046 -0.07153 0.06757 0.04230 -0.14236 99 11 H 1S 0.12890 -0.05295 -0.06415 -0.03156 -0.06773 100 2S -0.24046 0.07153 0.06757 0.04230 0.14236 101 12 H 1S 0.07922 -0.12058 0.07728 0.08244 0.02683 102 2S -0.12292 0.22120 -0.09178 -0.12081 -0.00691 103 13 H 1S 0.02288 -0.02419 0.08231 -0.04595 0.02847 104 2S -0.15973 0.08200 -0.26727 0.14748 -0.26726 105 14 H 1S 0.02288 0.02419 0.08231 -0.04595 -0.02847 106 2S -0.15973 -0.08200 -0.26727 0.14748 0.26726 106 V Eigenvalues -- 4.60242 1 1 C 1S -0.24732 2 2S 1.28129 3 2PX 0.05883 4 2PY -0.01889 5 2PZ -0.04634 6 3S 2.45932 7 3PX -0.23203 8 3PY 0.19084 9 3PZ 0.16297 10 4XX -0.99266 11 4YY -1.08152 12 4ZZ -0.87873 13 4XY -0.08129 14 4XZ 0.01537 15 4YZ -0.03348 16 2 C 1S 0.24732 17 2S -1.28129 18 2PX -0.05883 19 2PY -0.01889 20 2PZ -0.04634 21 3S -2.45932 22 3PX 0.23203 23 3PY 0.19084 24 3PZ 0.16297 25 4XX 0.99266 26 4YY 1.08152 27 4ZZ 0.87873 28 4XY -0.08129 29 4XZ 0.01537 30 4YZ 0.03348 31 3 C 1S -0.16089 32 2S 0.92108 33 2PX 0.09238 34 2PY 0.11559 35 2PZ -0.00896 36 3S 1.89206 37 3PX 0.06217 38 3PY -0.49221 39 3PZ 0.07187 40 4XX -0.91520 41 4YY -0.65584 42 4ZZ -0.57211 43 4XY -0.01871 44 4XZ -0.06603 45 4YZ -0.00214 46 4 C 1S 0.20181 47 2S -1.09517 48 2PX 0.15666 49 2PY -0.02337 50 2PZ 0.01228 51 3S -2.08013 52 3PX -0.55752 53 3PY 0.36124 54 3PZ -0.08319 55 4XX 0.86512 56 4YY 1.01231 57 4ZZ 0.71546 58 4XY 0.14876 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106 2S -0.00284 0.00000 -0.00014 0.00000 0.00001 101 102 103 104 105 101 12 H 1S 0.21637 102 2S 0.11352 0.15729 103 13 H 1S -0.00001 -0.00064 0.21525 104 2S -0.00067 -0.00284 0.11367 0.15703 105 14 H 1S 0.00000 0.00000 0.00000 -0.00005 0.21525 106 2S 0.00000 -0.00014 -0.00005 0.00002 0.11367 106 106 2S 0.15703 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.68029 3 2PX 0.70624 4 2PY 0.69363 5 2PZ 0.71189 6 3S 0.59795 7 3PX 0.30105 8 3PY 0.25606 9 3PZ 0.33246 10 4XX 0.00163 11 4YY -0.00285 12 4ZZ 0.00724 13 4XY 0.01051 14 4XZ 0.00561 15 4YZ 0.00492 16 2 C 1S 1.99208 17 2S 0.68029 18 2PX 0.70624 19 2PY 0.69363 20 2PZ 0.71189 21 3S 0.59795 22 3PX 0.30105 23 3PY 0.25606 24 3PZ 0.33246 25 4XX 0.00163 26 4YY -0.00285 27 4ZZ 0.00724 28 4XY 0.01051 29 4XZ 0.00561 30 4YZ 0.00492 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74277 34 2PY 0.73833 35 2PZ 0.56638 36 3S 0.53291 37 3PX 0.18346 38 3PY 0.23508 39 3PZ 0.41582 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99184 47 2S 0.70864 48 2PX 0.75978 49 2PY 0.73306 50 2PZ 0.57774 51 3S 0.50231 52 3PX 0.20188 53 3PY 0.20061 54 3PZ 0.43060 55 4XX 0.01005 56 4YY 0.00173 57 4ZZ -0.02346 58 4XY 0.01195 59 4XZ 0.00384 60 4YZ 0.00534 61 5 C 1S 1.99184 62 2S 0.70864 63 2PX 0.75978 64 2PY 0.73306 65 2PZ 0.57774 66 3S 0.50231 67 3PX 0.20188 68 3PY 0.20061 69 3PZ 0.43060 70 4XX 0.01005 71 4YY 0.00173 72 4ZZ -0.02346 73 4XY 0.01195 74 4XZ 0.00384 75 4YZ 0.00534 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74277 79 2PY 0.73833 80 2PZ 0.56638 81 3S 0.53291 82 3PX 0.18346 83 3PY 0.23508 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.52574 92 2S 0.32476 93 8 H 1S 0.52574 94 2S 0.32476 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.53343 98 2S 0.34384 99 11 H 1S 0.53343 100 2S 0.34384 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.53050 106 2S 0.32998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031065 0.372943 -0.028050 -0.027372 -0.035436 0.371965 2 C 0.372943 5.031065 0.371965 -0.035436 -0.027372 -0.028050 3 C -0.028050 0.371965 4.934231 0.665112 -0.032211 -0.039849 4 C -0.027372 -0.035436 0.665112 4.826546 0.435980 -0.032211 5 C -0.035436 -0.027372 -0.032211 0.435980 4.826546 0.665112 6 C 0.371965 -0.028050 -0.039849 -0.032211 0.665112 4.934231 7 H 0.359875 -0.036899 0.001472 0.003809 -0.007369 -0.041263 8 H -0.036899 0.359875 -0.041263 -0.007369 0.003809 0.001472 9 H 0.003777 -0.051529 0.361438 -0.035830 0.005068 0.000278 10 H -0.000093 0.006482 -0.050021 0.361585 -0.047882 0.005827 11 H 0.006482 -0.000093 0.005827 -0.047882 0.361585 -0.050021 12 H -0.051529 0.003777 0.000278 0.005068 -0.035830 0.361438 13 H 0.364904 -0.032908 0.003799 0.000777 0.003142 -0.029602 14 H -0.032908 0.364904 -0.029602 0.003142 0.000777 0.003799 7 8 9 10 11 12 1 C 0.359875 -0.036899 0.003777 -0.000093 0.006482 -0.051529 2 C -0.036899 0.359875 -0.051529 0.006482 -0.000093 0.003777 3 C 0.001472 -0.041263 0.361438 -0.050021 0.005827 0.000278 4 C 0.003809 -0.007369 -0.035830 0.361585 -0.047882 0.005068 5 C -0.007369 0.003809 0.005068 -0.047882 0.361585 -0.035830 6 C -0.041263 0.001472 0.000278 0.005827 -0.050021 0.361438 7 H 0.606489 0.006698 0.000035 0.000007 -0.000178 0.002542 8 H 0.006698 0.606489 0.002542 -0.000178 0.000007 0.000035 9 H 0.000035 0.002542 0.600692 -0.008026 -0.000167 0.000013 10 H 0.000007 -0.000178 -0.008026 0.614979 -0.005102 -0.000167 11 H -0.000178 0.000007 -0.000167 -0.005102 0.614979 -0.008026 12 H 0.002542 0.000035 0.000013 -0.000167 -0.008026 0.600692 13 H -0.037742 -0.006978 -0.000140 0.000009 -0.000148 -0.004162 14 H -0.006978 -0.037742 -0.004162 -0.000148 0.000009 -0.000140 13 14 1 C 0.364904 -0.032908 2 C -0.032908 0.364904 3 C 0.003799 -0.029602 4 C 0.000777 0.003142 5 C 0.003142 0.000777 6 C -0.029602 0.003799 7 H -0.037742 -0.006978 8 H -0.006978 -0.037742 9 H -0.000140 -0.004162 10 H 0.000009 -0.000148 11 H -0.000148 0.000009 12 H -0.004162 -0.000140 13 H 0.599606 -0.000081 14 H -0.000081 0.599606 Mulliken charges: 1 1 C -0.298724 2 C -0.298724 3 C -0.123125 4 C -0.115919 5 C -0.115919 6 C -0.123125 7 H 0.149503 8 H 0.149503 9 H 0.126011 10 H 0.122729 11 H 0.122729 12 H 0.126011 13 H 0.139525 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009696 2 C -0.009696 3 C 0.002886 4 C 0.006810 5 C 0.006810 6 C 0.002886 APT charges: 1 1 C 0.103924 2 C 0.103924 3 C -0.029413 4 C 0.000927 5 C 0.000927 6 C -0.029413 7 H -0.043327 8 H -0.043327 9 H -0.002467 10 H 0.001357 11 H 0.001357 12 H -0.002467 13 H -0.031001 14 H -0.031001 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029596 2 C 0.029596 3 C -0.031880 4 C 0.002284 5 C 0.002284 6 C -0.031880 Electronic spatial extent (au): = 508.2424 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= -305.8891 YYYY= -295.4452 ZZZZ= -60.8317 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0997 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609072156D+02 E-N=-9.769112562033D+02 KE= 2.310703013379D+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 1.404181 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017481 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 1.264764 25 V 0.097600 0.948799 26 V 0.139795 0.930360 27 V 0.141214 1.058671 28 V 0.153443 0.988458 29 V 0.168560 1.270645 30 V 0.173890 1.208533 31 V 0.194521 1.184217 32 V 0.212149 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641256 35 V 0.269876 1.467271 36 V 0.342131 1.413705 37 V 0.408896 1.816895 38 V 0.482374 1.628606 39 V 0.487835 1.517305 40 V 0.530976 1.953124 41 V 0.552171 1.763348 42 V 0.582335 1.938947 43 V 0.586189 2.105784 44 V 0.601589 2.225637 45 V 0.608771 2.045150 46 V 0.637386 2.140980 47 V 0.643076 2.561521 48 V 0.648332 1.998514 49 V 0.661960 2.269030 50 V 0.724546 2.229230 51 V 0.734608 2.176106 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671698 55 V 0.851675 2.756100 56 V 0.865269 2.638508 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912474 2.524905 60 V 0.943353 2.608227 61 V 0.952761 2.654467 62 V 0.964984 2.506160 63 V 1.063318 2.192685 64 V 1.066504 2.232264 65 V 1.086371 2.133933 66 V 1.166673 2.259556 67 V 1.250754 2.325892 68 V 1.345362 2.443752 69 V 1.385946 2.442057 70 V 1.410979 2.481267 71 V 1.508578 2.637381 72 V 1.517437 2.712555 73 V 1.578982 2.734067 74 V 1.598497 2.740593 75 V 1.703702 2.741710 76 V 1.727590 3.076559 77 V 1.852887 3.098457 78 V 1.861001 3.120667 79 V 1.902086 3.181699 80 V 1.933572 3.448198 81 V 1.943595 3.337605 82 V 2.007152 3.402464 83 V 2.036411 3.319203 84 V 2.054974 3.426339 85 V 2.181406 3.483693 86 V 2.187770 3.600058 87 V 2.226552 3.577724 88 V 2.238289 3.487725 89 V 2.327947 3.649375 90 V 2.383351 3.764996 91 V 2.389472 3.743274 92 V 2.520274 3.898883 93 V 2.530306 4.099592 94 V 2.559967 3.895592 95 V 2.609144 4.085040 96 V 2.679317 4.302159 97 V 2.691860 4.552067 98 V 2.744467 4.443223 99 V 2.945961 4.824677 100 V 3.174900 4.902444 101 V 4.099211 10.157295 102 V 4.160966 10.201534 103 V 4.172066 10.226326 104 V 4.373298 10.217893 105 V 4.386616 10.231130 106 V 4.602417 10.324148 Total kinetic energy from orbitals= 2.310703013379D+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 --- -12.5886 -7.8197 -4.9431 0.0002 0.0004 0.0006 Low frequencies --- 189.1861 300.9953 480.9319 Diagonal vibrational polarizability: 0.9949568 1.1421399 3.9889826 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 -- 189.1861 300.9949 480.9319 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 0.04 -0.05 0.14 0.05 -0.01 0.04 -0.13 0.13 0.07 2 6 0.04 0.05 -0.14 -0.05 -0.01 0.04 0.13 0.13 0.07 3 6 -0.02 0.01 0.05 0.00 0.00 -0.18 0.09 -0.05 -0.05 4 6 -0.02 0.01 0.09 -0.02 0.03 0.13 0.11 -0.11 0.04 5 6 -0.02 -0.01 -0.09 0.02 0.03 0.13 -0.11 -0.11 0.04 6 6 -0.02 -0.01 -0.05 0.00 0.00 -0.18 -0.09 -0.05 -0.05 7 1 0.29 -0.28 0.18 0.34 -0.08 0.09 -0.31 0.33 0.03 8 1 0.29 0.28 -0.18 -0.34 -0.08 0.09 0.31 0.33 0.03 9 1 -0.06 0.03 0.17 0.05 -0.03 -0.45 -0.04 -0.08 -0.34 10 1 -0.04 0.04 0.24 -0.04 -0.01 0.13 0.17 -0.06 -0.15 11 1 -0.04 -0.04 -0.24 0.04 -0.01 0.13 -0.17 -0.06 -0.15 12 1 -0.06 -0.03 -0.17 -0.05 -0.03 -0.45 0.04 -0.08 -0.34 13 1 -0.07 0.00 0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 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 -- 519.3745 572.5835 674.7481 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3432 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8364 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.19 -0.06 0.03 0.02 -0.04 0.01 2 6 0.01 0.02 0.01 -0.19 0.06 -0.03 -0.02 -0.04 0.01 3 6 -0.03 0.00 0.15 0.00 0.34 0.01 -0.04 0.01 0.06 4 6 0.00 -0.02 -0.17 0.21 0.03 -0.03 -0.05 0.04 0.02 5 6 0.00 0.02 0.17 0.21 -0.03 0.03 0.05 0.04 0.02 6 6 -0.03 0.00 -0.15 0.00 -0.34 -0.01 0.04 0.01 0.06 7 1 0.31 -0.07 0.04 -0.18 -0.07 0.03 -0.19 -0.02 -0.03 8 1 0.31 0.07 -0.04 -0.18 0.07 -0.03 0.19 -0.02 -0.03 9 1 -0.01 -0.02 -0.02 -0.07 0.36 0.19 0.10 -0.05 -0.45 10 1 0.04 -0.08 -0.52 0.06 -0.22 0.05 -0.03 -0.07 -0.43 11 1 0.04 0.08 0.52 0.06 0.22 -0.05 0.03 -0.07 -0.43 12 1 -0.01 0.02 0.02 -0.07 -0.36 -0.19 -0.10 -0.05 -0.45 13 1 -0.13 -0.05 0.23 -0.03 0.19 0.03 0.13 -0.01 -0.16 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 -- 765.2536 781.6817 858.7732 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0428 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.09 0.00 -0.01 -0.03 0.20 -0.16 -0.06 2 6 -0.01 -0.03 0.09 0.00 0.01 0.03 0.20 0.16 0.06 3 6 -0.02 -0.05 -0.08 -0.01 0.05 0.03 -0.10 0.13 -0.03 4 6 -0.09 0.06 -0.02 -0.01 0.04 0.13 -0.08 0.02 -0.04 5 6 0.09 0.06 -0.02 -0.01 -0.04 -0.13 -0.08 -0.02 0.04 6 6 0.02 -0.05 -0.08 -0.01 -0.05 -0.03 -0.10 -0.13 0.03 7 1 -0.22 0.42 0.03 0.10 0.00 -0.01 -0.05 -0.04 -0.10 8 1 0.22 0.42 0.03 0.10 0.00 0.01 -0.05 0.04 0.10 9 1 0.07 -0.02 0.16 0.07 -0.02 -0.62 -0.31 0.15 0.06 10 1 -0.13 0.06 0.23 0.02 -0.03 -0.26 -0.14 -0.04 0.05 11 1 0.13 0.06 0.23 0.02 0.03 0.26 -0.14 0.04 -0.05 12 1 -0.07 -0.02 0.16 0.07 0.02 0.62 -0.31 -0.15 -0.06 13 1 0.13 -0.16 -0.31 -0.03 -0.01 0.04 0.25 -0.29 -0.30 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 -- 938.2276 971.2248 972.5734 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 -0.15 -0.05 0.03 0.03 0.09 0.04 0.03 -0.02 0.00 2 6 0.15 -0.05 0.03 0.03 -0.09 -0.04 -0.03 -0.02 0.00 3 6 -0.08 0.14 -0.03 0.05 0.09 0.00 0.01 0.03 -0.07 4 6 -0.05 -0.04 -0.02 -0.12 0.20 -0.06 0.02 -0.01 0.08 5 6 0.05 -0.04 -0.02 -0.12 -0.20 0.06 -0.02 -0.01 0.08 6 6 0.08 0.14 -0.03 0.05 -0.09 0.00 -0.01 0.03 -0.07 7 1 -0.13 -0.16 0.03 0.05 0.12 0.04 0.02 0.08 -0.01 8 1 0.13 -0.16 0.03 0.05 -0.12 -0.04 -0.02 0.08 -0.01 9 1 -0.23 0.15 -0.05 0.42 0.11 0.11 -0.06 0.09 0.43 10 1 -0.18 -0.24 0.08 -0.04 0.38 -0.05 0.07 -0.12 -0.51 11 1 0.18 -0.24 0.08 -0.04 -0.38 0.05 -0.07 -0.12 -0.51 12 1 0.23 0.15 -0.05 0.42 -0.11 -0.11 0.06 0.09 0.43 13 1 -0.33 -0.34 0.04 0.11 0.19 0.02 0.01 -0.08 -0.05 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 -- 989.2774 1012.6111 1053.4388 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 0.00 0.02 -0.01 0.17 -0.09 0.03 0.02 0.01 0.18 2 6 0.00 -0.02 0.01 -0.17 -0.09 0.03 0.02 -0.01 -0.18 3 6 -0.01 0.01 0.05 -0.01 0.17 0.01 -0.01 -0.01 0.10 4 6 0.01 -0.02 -0.08 0.17 -0.09 -0.02 0.01 -0.02 0.00 5 6 0.01 0.02 0.08 -0.17 -0.09 -0.02 0.01 0.02 0.00 6 6 -0.01 -0.01 -0.05 0.01 0.17 0.01 -0.01 0.01 -0.10 7 1 0.06 0.04 0.00 -0.09 0.21 -0.02 -0.48 0.12 0.09 8 1 0.06 -0.04 0.00 0.09 0.21 -0.02 -0.48 -0.12 -0.09 9 1 0.04 -0.04 -0.39 0.00 0.14 -0.21 -0.02 -0.04 -0.14 10 1 -0.07 0.05 0.56 0.14 -0.04 0.30 0.04 -0.01 -0.14 11 1 -0.07 -0.05 -0.56 -0.14 -0.04 0.30 0.04 0.01 0.14 12 1 0.04 0.04 0.39 0.00 0.14 -0.21 -0.02 0.04 0.14 13 1 -0.01 0.03 0.02 0.26 -0.19 -0.26 0.28 0.02 -0.29 14 1 -0.01 -0.03 -0.02 -0.26 -0.19 -0.26 0.28 -0.02 0.29 16 17 18 A A A Frequencies -- 1078.0502 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 0.06 0.13 0.01 0.01 0.02 0.02 -0.01 -0.01 -0.05 2 6 0.06 -0.13 -0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.05 3 6 -0.05 0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.06 4 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 5 6 -0.01 0.06 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 6 6 -0.05 -0.05 0.03 0.00 -0.01 0.00 0.00 0.00 0.06 7 1 0.21 0.26 0.04 -0.05 -0.01 0.01 0.37 0.47 0.00 8 1 0.21 -0.26 -0.04 -0.05 0.01 -0.01 -0.37 0.47 0.00 9 1 -0.16 0.05 0.04 0.42 0.02 0.04 0.13 -0.01 -0.07 10 1 -0.16 -0.34 -0.04 -0.22 -0.39 0.03 -0.04 -0.07 -0.05 11 1 -0.16 0.34 0.04 -0.22 0.39 -0.03 0.04 -0.07 -0.05 12 1 -0.16 -0.05 -0.04 0.42 -0.02 -0.04 -0.13 -0.01 -0.07 13 1 0.18 0.38 0.09 -0.16 -0.30 -0.04 -0.20 -0.23 0.05 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 -- 1213.4664 1280.9256 1369.8365 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 0.00 0.02 0.00 -0.01 -0.06 -0.05 0.05 0.07 0.00 2 6 0.00 0.02 0.00 -0.01 0.06 0.05 -0.05 0.07 0.00 3 6 0.04 0.03 -0.01 0.03 -0.02 0.03 -0.05 -0.01 -0.01 4 6 -0.02 -0.03 -0.01 -0.04 -0.01 0.00 -0.02 -0.04 0.01 5 6 0.02 -0.03 -0.01 -0.04 0.01 0.00 0.02 -0.04 0.01 6 6 -0.04 0.03 -0.01 0.03 0.02 -0.03 0.05 -0.01 -0.01 7 1 -0.05 -0.07 0.00 -0.10 -0.37 -0.06 -0.12 -0.19 -0.02 8 1 0.05 -0.07 0.00 -0.10 0.37 0.06 0.12 -0.19 -0.02 9 1 0.53 0.04 0.08 0.20 -0.02 0.00 0.33 0.00 0.04 10 1 -0.21 -0.37 0.05 -0.13 -0.19 0.00 0.16 0.30 -0.03 11 1 0.21 -0.37 0.05 -0.13 0.19 0.00 -0.16 0.30 -0.03 12 1 -0.53 0.04 0.08 0.20 0.02 0.00 -0.33 0.00 0.04 13 1 0.05 0.12 0.02 0.27 0.42 0.00 -0.23 -0.39 -0.03 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 -- 1379.4016 1418.5322 1456.0626 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 -0.05 -0.14 0.03 0.10 0.06 0.00 -0.01 0.00 0.00 2 6 -0.05 0.14 -0.03 -0.10 0.06 0.00 -0.01 0.00 0.00 3 6 0.03 -0.03 -0.01 0.09 -0.04 0.02 0.10 -0.04 0.02 4 6 -0.02 -0.01 0.00 0.01 0.06 -0.01 -0.01 0.14 -0.02 5 6 -0.02 0.01 0.00 -0.01 0.06 -0.01 -0.01 -0.14 0.02 6 6 0.03 0.03 0.01 -0.09 -0.04 0.02 0.10 0.04 -0.02 7 1 0.26 0.59 0.05 -0.12 -0.13 -0.03 -0.10 0.01 0.00 8 1 0.26 -0.59 -0.05 0.12 -0.13 -0.03 -0.10 -0.01 0.00 9 1 0.13 -0.02 0.02 -0.30 -0.06 -0.03 -0.49 -0.05 -0.06 10 1 -0.06 -0.08 0.02 -0.22 -0.38 0.03 -0.28 -0.35 0.03 11 1 -0.06 0.08 -0.02 0.22 -0.38 0.03 -0.28 0.35 -0.03 12 1 0.13 0.02 -0.02 0.30 -0.06 -0.03 -0.49 0.05 0.06 13 1 0.12 0.10 0.00 -0.16 -0.36 -0.03 -0.08 -0.04 0.06 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 -- 1499.0528 1510.5902 1659.4712 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1593 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 0.05 -0.03 -0.03 -0.03 0.03 0.02 2 6 0.04 0.03 0.03 0.05 0.03 0.03 -0.03 -0.03 -0.02 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 0.16 0.03 4 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 0.01 5 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.25 0.28 -0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 -0.16 -0.03 7 1 0.42 -0.24 0.09 -0.43 0.21 -0.09 -0.10 -0.03 -0.01 8 1 -0.42 -0.24 0.09 -0.43 -0.21 0.09 -0.10 0.03 0.01 9 1 0.01 0.00 0.00 0.06 0.01 0.01 -0.24 0.19 -0.07 10 1 -0.01 -0.03 0.00 0.02 0.02 -0.01 -0.04 0.17 -0.04 11 1 0.01 -0.03 0.00 0.02 -0.02 0.01 -0.04 -0.17 0.04 12 1 -0.01 0.00 0.00 0.06 -0.01 -0.01 -0.24 -0.19 0.07 13 1 0.16 -0.10 -0.47 -0.15 0.10 0.47 -0.21 -0.19 0.08 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 -- 1724.2962 2979.8685 2991.0256 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8653 63.0662 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.01 0.00 -0.05 0.02 -0.01 -0.05 2 6 -0.04 -0.01 0.00 0.01 0.00 0.05 -0.02 -0.01 -0.05 3 6 0.29 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.29 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.07 -0.01 0.01 -0.10 0.02 0.69 -0.09 0.01 0.68 8 1 -0.07 -0.01 0.01 -0.10 -0.02 -0.69 0.09 0.01 0.68 9 1 -0.25 0.15 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 0.01 0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.25 0.15 -0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.12 0.03 -0.11 -0.04 0.03 -0.04 -0.13 0.08 -0.09 14 1 -0.12 0.03 -0.11 -0.04 -0.03 0.04 0.13 0.08 -0.09 31 32 33 A A A Frequencies -- 3075.6370 3075.9611 3166.1218 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3610 41.9962 0.2023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.04 0.04 -0.03 0.03 0.00 0.00 0.00 2 6 0.04 0.03 -0.04 0.04 0.03 -0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 7 1 -0.03 0.01 0.16 0.02 -0.01 -0.05 0.00 0.00 0.00 8 1 0.03 0.01 0.16 0.02 0.01 0.05 0.00 0.00 0.00 9 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.42 -0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 0.09 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 0.09 12 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.42 -0.05 13 1 0.52 -0.33 0.29 -0.54 0.35 -0.29 -0.02 0.01 -0.01 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 -- 3173.2060 3187.6905 3197.0591 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3285 58.2537 23.5387 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.05 0.01 0.00 0.05 -0.01 0.00 0.04 0.00 4 6 -0.03 0.02 -0.01 -0.04 0.01 -0.01 -0.05 0.02 -0.01 5 6 -0.03 -0.02 0.01 0.04 0.01 -0.01 -0.05 -0.02 0.01 6 6 0.00 0.05 -0.01 0.00 0.05 -0.01 0.00 -0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.00 0.57 -0.06 0.00 -0.56 0.06 0.00 -0.40 0.05 10 1 0.35 -0.19 0.06 0.38 -0.19 0.07 0.50 -0.27 0.09 11 1 0.35 0.19 -0.06 -0.38 -0.19 0.07 0.50 0.27 -0.09 12 1 0.00 -0.57 0.06 0.00 -0.56 0.06 0.00 0.40 -0.05 13 1 0.03 -0.02 0.01 0.02 -0.01 0.01 -0.02 0.01 -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 -- 357.03728 358.00161 674.92265 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 1397.37 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 0.328047D-43 -43.484065 -100.125759 Total V=0 0.994797D+13 12.997735 29.928390 Vib (Bot) 0.110806D-55 -55.955437 -128.842155 Vib (Bot) 1 0.105821D+01 0.024574 0.056583 Vib (Bot) 2 0.631473D+00 -0.199645 -0.459700 Vib (Bot) 3 0.347477D+00 -0.459074 -1.057056 Vib (Bot) 4 0.310963D+00 -0.507291 -1.168080 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336018D+01 0.526362 1.211994 Vib (V=0) 1 0.167039D+01 0.222819 0.513059 Vib (V=0) 2 0.130546D+01 0.115762 0.266552 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 5.021773 11.563059 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018191 0.000010409 0.000007077 2 6 -0.000018192 -0.000010408 -0.000007075 3 6 0.000016465 0.000000096 -0.000000899 4 6 -0.000007664 0.000016231 0.000001079 5 6 -0.000007666 -0.000016230 -0.000001080 6 6 0.000016466 -0.000000096 0.000000896 7 1 0.000001360 -0.000001970 -0.000004142 8 1 0.000001361 0.000001969 0.000004142 9 1 0.000001305 -0.000000281 -0.000003136 10 1 0.000001276 -0.000001960 -0.000001839 11 1 0.000001276 0.000001959 0.000001839 12 1 0.000001305 0.000000281 0.000003137 13 1 0.000005450 0.000000650 0.000000993 14 1 0.000005450 -0.000000650 -0.000000994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018192 RMS 0.000007429 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012294 RMS 0.000003186 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= 76.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018402 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 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R2 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R3 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R4 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R5 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R6 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R7 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R8 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R9 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R10 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R11 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R12 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A2 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A3 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A4 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A5 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A6 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A7 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A8 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A9 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A10 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A11 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A12 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A13 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A14 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A15 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A16 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A17 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A18 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A19 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A20 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A21 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A22 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A23 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A24 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 D1 -0.73682 0.00000 0.00000 0.00034 0.00034 -0.73648 D2 1.36247 0.00000 0.00000 0.00036 0.00036 1.36283 D3 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D4 1.36247 0.00000 0.00000 0.00036 0.00036 1.36283 D5 -2.82142 0.00000 0.00000 0.00039 0.00039 -2.82103 D6 -0.79582 0.00000 0.00000 0.00040 0.00040 -0.79542 D7 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D8 -0.79582 0.00000 0.00000 0.00040 0.00040 -0.79542 D9 1.22977 0.00000 0.00000 0.00042 0.00042 1.23019 D10 0.52509 0.00000 0.00000 -0.00022 -0.00022 0.52487 D11 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D12 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D13 1.48741 0.00000 0.00000 -0.00030 -0.00030 1.48711 D14 2.67433 0.00000 0.00000 -0.00024 -0.00024 2.67410 D15 -0.53608 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D16 0.52509 0.00000 0.00000 -0.00022 -0.00022 0.52487 D17 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D18 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D19 1.48741 0.00000 0.00000 -0.00030 -0.00030 1.48711 D20 2.67433 0.00000 0.00000 -0.00024 -0.00024 2.67410 D21 -0.53608 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D22 -0.03376 0.00000 0.00000 0.00000 0.00000 -0.03376 D23 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D24 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D25 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D26 -0.24079 0.00000 0.00000 0.00014 0.00014 -0.24065 D27 2.92091 0.00000 0.00000 0.00013 0.00013 2.92104 D28 2.92091 0.00000 0.00000 0.00013 0.00013 2.92104 D29 -0.20058 0.00000 0.00000 0.00013 0.00013 -0.20045 D30 -0.03376 0.00000 0.00000 0.00000 0.00000 -0.03376 D31 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D32 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D33 0.01601 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 0.000607 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-4.534090D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1036 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5123 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1036 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4672 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0878 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9048 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.5317 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.9451 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.4323 -DE/DX = 0.0 ! ! A5 A(6,1,13) 110.8644 -DE/DX = 0.0 ! ! A6 A(7,1,13) 105.9696 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9048 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.5317 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.9451 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.4323 -DE/DX = 0.0 ! ! A11 A(3,2,14) 110.8644 -DE/DX = 0.0 ! ! A12 A(8,2,14) 105.9696 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.405 -DE/DX = 0.0 ! ! A14 A(2,3,9) 118.6676 -DE/DX = 0.0 ! ! A15 A(4,3,9) 120.8079 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.7151 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.7261 -DE/DX = 0.0 ! ! A18 A(5,4,10) 118.5486 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7151 -DE/DX = 0.0 ! ! A20 A(4,5,11) 118.5486 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.7261 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.405 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.6676 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.8079 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -42.2167 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 78.0638 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -165.8779 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 78.0638 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -161.6556 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) -45.5973 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -165.8779 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) -45.5973 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) 70.4609 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 30.0855 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -153.8575 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -90.8345 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 85.2224 -DE/DX = 0.0 ! ! D14 D(13,1,6,5) 153.2281 -DE/DX = 0.0 ! ! D15 D(13,1,6,12) -30.715 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 30.0855 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -153.8575 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -90.8345 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 85.2224 -DE/DX = 0.0 ! ! D20 D(14,2,3,4) 153.2281 -DE/DX = 0.0 ! ! D21 D(14,2,3,9) -30.715 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -1.9342 -DE/DX = 0.0 ! ! D23 D(2,3,4,10) 176.8888 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) -177.906 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) 0.917 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -13.7961 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 167.3558 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) 167.3558 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) -11.4924 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.9342 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -177.906 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 176.8888 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) 0.917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-123|Freq|RB3LYP|6-31G(d)|C6H8|WQT14|22-Feb- 2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||Title Card Required||0,1|C,-1.2034274485,-0.7361053239,0.22535 79062|C,-1.2034227778,0.736112812,-0.225359435|C,0.1055091391,1.423482 7701,0.0926460505|C,1.2520381204,0.7239459728,0.1186006548|C,1.2520338 295,-0.7239534195,-0.1185999635|C,0.1055005696,-1.4234832444,-0.092646 415|H,-1.3692292265,-0.7883280911,1.3152308886|H,-1.3692233028,0.78833 66238,-1.3152325583|H,0.1075469368,2.5020483279,0.234741057|H,2.202739 7862,1.2214834991,0.2970523161|H,2.2027326333,-1.2214967137,-0.2970507 851|H,0.107531931,-2.5020488073,-0.234741475|H,-2.0452708481,-1.267752 2308,-0.2336407529|H,-2.0452633419,1.267764825,0.2336385117||Version=E 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 22 22:04:03 2017.