Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14112. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Wr ite Up\Exercise 2\mhardst_cyclohexadiene_b3lypopt_attempt1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-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=101,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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=101,11=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 1.27123 0.72791 0.08047 C 1.27123 -0.72791 -0.08047 C 0.12094 -1.41897 -0.04886 C -1.20214 -0.74771 0.18484 C -1.20214 0.74771 -0.18484 C 0.12094 1.41897 0.04886 H 2.23558 1.20822 0.22647 H 2.23558 -1.20822 -0.22647 H 0.08753 -2.49968 -0.15959 H -2.00168 -1.26634 -0.37886 H -1.46159 0.86566 -1.25972 H 0.08753 2.49968 0.15959 H -2.00168 1.26634 0.37886 H -1.46159 -0.86566 1.25972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3423 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0872 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3423 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0872 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5019 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0869 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5404 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1073 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.112 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5019 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.112 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1073 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0869 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6061 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.9921 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 122.4016 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6061 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 116.9921 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 122.4017 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.9032 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 122.4022 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 115.6692 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.3617 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 110.3377 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 107.9708 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.4225 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.5689 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.8987 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.3617 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.5689 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.4225 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 107.9708 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 110.3377 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.8987 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.9032 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 122.4022 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 115.6691 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -10.6632 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.1987 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.199 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -10.9392 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.5687 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.6537 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 178.5768 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.4917 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.5688 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -179.6536 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 178.577 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.4922 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 23.4448 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 146.5661 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -98.1338 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) -158.3492 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -35.2279 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 80.0722 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -32.6857 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 87.9934 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -156.3095 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -156.3095 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -35.6303 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 80.0667 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 87.9935 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -151.3273 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) -35.6303 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) 23.4446 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) -158.3492 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -98.1339 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 80.0723 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 146.566 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -35.2278 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 1.271229 0.727909 0.080469 2 6 0 1.271228 -0.727910 -0.080468 3 6 0 0.120936 -1.418970 -0.048861 4 6 0 -1.202139 -0.747706 0.184843 5 6 0 -1.202139 0.747707 -0.184843 6 6 0 0.120938 1.418970 0.048860 7 1 0 2.235582 1.208216 0.226466 8 1 0 2.235580 -1.208217 -0.226469 9 1 0 0.087525 -2.499677 -0.159588 10 1 0 -2.001684 -1.266341 -0.378856 11 1 0 -1.461586 0.865655 -1.259722 12 1 0 0.087527 2.499677 0.159588 13 1 0 -2.001684 1.266342 0.378856 14 1 0 -1.461586 -0.865655 1.259722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464688 0.000000 3 C 2.439055 1.342287 0.000000 4 C 2.881993 2.487635 1.501912 0.000000 5 C 2.487636 2.881993 2.542343 1.540431 0.000000 6 C 1.342287 2.439054 2.839622 2.542343 1.501913 7 H 1.087192 2.184667 3.383732 3.955413 3.492731 8 H 2.184666 1.087192 2.132529 3.492730 3.955412 9 H 3.446171 2.132269 1.086878 2.202559 3.494191 10 H 3.860048 3.330300 2.153534 1.107254 2.175615 11 H 3.046861 3.376146 3.031513 2.181058 1.112020 12 H 2.132269 3.446171 3.924329 3.494191 2.202560 13 H 3.330301 3.860048 3.449545 2.175615 1.107254 14 H 3.376146 3.046860 2.126716 1.112020 2.181059 6 7 8 9 10 6 C 0.000000 7 H 2.132529 0.000000 8 H 3.383730 2.458516 0.000000 9 H 3.924329 4.302518 2.507286 0.000000 10 H 3.449545 4.944115 4.240402 2.435978 0.000000 11 H 2.126717 3.999394 4.363209 3.864647 2.369185 12 H 1.086878 2.507286 4.302517 5.009532 4.340232 13 H 2.153536 4.240404 4.944114 4.340232 2.643598 14 H 3.031515 4.363211 3.999394 2.661619 1.771212 11 12 13 14 11 H 0.000000 12 H 2.661620 0.000000 13 H 1.771213 2.435980 0.000000 14 H 3.056965 3.864648 2.369186 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 -1.271233 -0.727902 0.080469 2 6 0 -1.271224 0.727917 -0.080468 3 6 0 -0.120929 1.418971 -0.048861 4 6 0 1.202143 0.747700 0.184843 5 6 0 1.202135 -0.747713 -0.184843 6 6 0 -0.120946 -1.418969 0.048860 7 1 0 -2.235589 -1.208204 0.226466 8 1 0 -2.235574 1.208229 -0.226469 9 1 0 -0.087512 2.499677 -0.159588 10 1 0 2.001690 1.266330 -0.378856 11 1 0 1.461581 -0.865663 -1.259722 12 1 0 -0.087540 -2.499677 0.159588 13 1 0 2.001677 -1.266353 0.378856 14 1 0 1.461590 0.865647 1.259722 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0836535 5.0086368 2.6464667 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.402282222161 -1.375536056790 0.152064501032 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 -2.402282222161 -1.375536056790 0.152064501032 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 -2.402282222161 -1.375536056790 0.152064501032 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.402282222161 -1.375536056790 0.152064501032 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.402265899574 1.375563152214 -0.152062353616 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 -2.402265899574 1.375563152214 -0.152062353616 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 -2.402265899574 1.375563152214 -0.152062353616 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.402265899574 1.375563152214 -0.152062353616 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.228522195647 2.681465889694 -0.092333779734 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 -0.228522195647 2.681465889694 -0.092333779734 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 -0.228522195647 2.681465889694 -0.092333779734 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.228522195647 2.681465889694 -0.092333779734 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.271720552734 1.412947649998 0.349302776426 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 2.271720552734 1.412947649998 0.349302776426 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 2.271720552734 1.412947649998 0.349302776426 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.271720552734 1.412947649998 0.349302776426 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.271705727342 -1.412973375520 -0.349302518736 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 2.271705727342 -1.412973375520 -0.349302518736 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 2.271705727342 -1.412973375520 -0.349302518736 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.271705727342 -1.412973375520 -0.349302518736 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.228554110185 -2.681463491773 0.092332147698 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 -0.228554110185 -2.681463491773 0.092332147698 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 -0.228554110185 -2.681463491773 0.092332147698 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.228554110185 -2.681463491773 0.092332147698 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.224650049284 -2.283175185975 0.427958847255 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.224650049284 -2.283175185975 0.427958847255 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 27 P 1 bf 93 - 95 -4.224650049284 -2.283175185975 0.427958847255 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 96 - 96 -4.224622313528 2.283221402409 -0.427964258744 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 97 - 97 -4.224622313528 2.283221402409 -0.427964258744 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 30 P 1 bf 98 - 100 -4.224622313528 2.283221402409 -0.427964258744 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 101 - 101 -0.165373841788 4.723705818325 -0.301577485250 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 102 - 102 -0.165373841788 4.723705818325 -0.301577485250 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 33 P 1 bf 103 - 105 -0.165373841788 4.723705818325 -0.301577485250 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 3.782646775333 2.393017836295 -0.715933954956 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 3.782646775333 2.393017836295 -0.715933954956 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 3.782646775333 2.393017836295 -0.715933954956 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 2.761988334008 -1.635865365573 -2.380529454726 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 2.761988334008 -1.635865365573 -2.380529454726 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 2.761988334008 -1.635865365573 -2.380529454726 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 -0.165427184394 -4.723704082871 0.301577742940 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 -0.165427184394 -4.723704082871 0.301577742940 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 -0.165427184394 -4.723704082871 0.301577742940 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 3.782621666538 -2.393059415054 0.715934212645 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 3.782621666538 -2.393059415054 0.715934212645 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 3.782621666538 -2.393059415054 0.715934212645 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 2.762005498062 1.635836385508 2.380529712416 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 2.762005498062 1.635836385508 2.380529712416 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 2.762005498062 1.635836385508 2.380529712416 0.1100000000D+01 0.1000000000D+01 There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3764116685 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= 130 RedAO= T EigKep= 1.19D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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=37451866. 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) = -233.429433602 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 130 NOA= 22 NOB= 22 NVA= 108 NVB= 108 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=37386520. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 39 vectors produced by pass 0 Test12= 5.28D-15 2.22D-09 XBig12= 9.84D-02 1.59D-01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.28D-15 2.22D-09 XBig12= 2.95D-02 8.03D-02. 39 vectors produced by pass 2 Test12= 5.28D-15 2.22D-09 XBig12= 2.30D-04 3.76D-03. 39 vectors produced by pass 3 Test12= 5.28D-15 2.22D-09 XBig12= 4.97D-07 1.07D-04. 39 vectors produced by pass 4 Test12= 5.28D-15 2.22D-09 XBig12= 5.39D-10 4.97D-06. 21 vectors produced by pass 5 Test12= 5.28D-15 2.22D-09 XBig12= 4.55D-13 9.17D-08. 2 vectors produced by pass 6 Test12= 5.28D-15 2.22D-09 XBig12= 4.47D-16 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.55D-15 Solved reduced A of dimension 218 with 39 vectors. 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) (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 -- -10.18683 -10.18663 -10.18110 -10.18109 -10.17852 Alpha occ. eigenvalues -- -10.17820 -0.83061 -0.73580 -0.73548 -0.61206 Alpha occ. eigenvalues -- -0.58415 -0.49927 -0.47746 -0.44009 -0.41909 Alpha occ. eigenvalues -- -0.40792 -0.38347 -0.36297 -0.32874 -0.31133 Alpha occ. eigenvalues -- -0.30106 -0.20368 Alpha virt. eigenvalues -- -0.01813 0.08764 0.09715 0.13404 0.13672 Alpha virt. eigenvalues -- 0.14998 0.16823 0.17457 0.19443 0.21570 Alpha virt. eigenvalues -- 0.23574 0.26157 0.26560 0.34495 0.42243 Alpha virt. eigenvalues -- 0.48018 0.49819 0.52715 0.54623 0.58278 Alpha virt. eigenvalues -- 0.58411 0.60334 0.60915 0.63563 0.64520 Alpha virt. eigenvalues -- 0.64565 0.65797 0.71075 0.72488 0.76087 Alpha virt. eigenvalues -- 0.81726 0.83140 0.83847 0.85364 0.85627 Alpha virt. eigenvalues -- 0.89062 0.89297 0.92083 0.92373 0.96388 Alpha virt. eigenvalues -- 1.01317 1.05672 1.06284 1.16462 1.23003 Alpha virt. eigenvalues -- 1.32081 1.33083 1.35707 1.40055 1.42434 Alpha virt. eigenvalues -- 1.51569 1.51760 1.69361 1.70029 1.76022 Alpha virt. eigenvalues -- 1.81998 1.82923 1.84989 1.86508 1.89480 Alpha virt. eigenvalues -- 1.90798 1.94811 1.99752 2.03436 2.03667 Alpha virt. eigenvalues -- 2.07050 2.12497 2.16727 2.17364 2.24267 Alpha virt. eigenvalues -- 2.30655 2.32142 2.34193 2.38922 2.40317 Alpha virt. eigenvalues -- 2.44492 2.45795 2.47208 2.48166 2.51563 Alpha virt. eigenvalues -- 2.51767 2.55679 2.60139 2.63323 2.67234 Alpha virt. eigenvalues -- 2.67659 2.71654 2.79383 2.81170 2.87737 Alpha virt. eigenvalues -- 2.89322 3.01405 3.04340 3.22585 3.25263 Alpha virt. eigenvalues -- 3.27054 3.27826 3.31346 3.43624 3.44095 Alpha virt. eigenvalues -- 3.52958 3.78536 4.14868 4.22847 4.31049 Alpha virt. eigenvalues -- 4.50182 4.53546 4.77634 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18683 -10.18663 -10.18110 -10.18109 -10.17852 1 1 C 1S 0.00045 -0.00097 0.11415 -0.09960 0.69278 2 2S -0.00013 -0.00018 0.00518 -0.00458 0.03439 3 2PX -0.00010 0.00001 -0.00023 0.00023 0.00006 4 2PY 0.00000 -0.00005 0.00005 -0.00020 -0.00010 5 2PZ 0.00000 -0.00005 0.00002 0.00000 0.00001 6 3S 0.00041 0.00289 0.00251 -0.00369 -0.00820 7 3PX 0.00015 0.00128 0.00171 -0.00242 -0.00141 8 3PY -0.00038 0.00167 -0.00026 0.00013 0.00066 9 3PZ 0.00000 -0.00015 -0.00020 0.00017 0.00012 10 4XX -0.00003 -0.00004 -0.00130 0.00115 -0.00640 11 4YY 0.00002 -0.00002 -0.00130 0.00113 -0.00678 12 4ZZ -0.00011 -0.00005 -0.00125 0.00106 -0.00675 13 4XY -0.00005 0.00000 0.00005 0.00001 -0.00002 14 4XZ -0.00001 0.00002 0.00001 0.00001 -0.00006 15 4YZ -0.00001 0.00001 0.00001 -0.00001 0.00001 16 2 C 1S 0.00045 0.00097 0.11204 0.10197 0.69268 17 2S -0.00013 0.00018 0.00508 0.00469 0.03439 18 2PX -0.00010 -0.00001 -0.00023 -0.00023 0.00006 19 2PY 0.00000 -0.00005 -0.00005 -0.00020 0.00010 20 2PZ 0.00000 -0.00005 -0.00002 0.00000 -0.00001 21 3S 0.00041 -0.00289 0.00243 0.00374 -0.00820 22 3PX 0.00015 -0.00128 0.00166 0.00246 -0.00141 23 3PY 0.00038 0.00167 0.00026 0.00013 -0.00066 24 3PZ 0.00000 -0.00015 0.00020 0.00018 -0.00012 25 4XX -0.00003 0.00004 -0.00127 -0.00118 -0.00639 26 4YY 0.00002 0.00002 -0.00127 -0.00116 -0.00678 27 4ZZ -0.00011 0.00005 -0.00123 -0.00109 -0.00675 28 4XY 0.00005 0.00000 -0.00005 0.00001 0.00002 29 4XZ 0.00001 0.00002 -0.00001 0.00001 0.00006 30 4YZ -0.00001 -0.00001 0.00001 0.00001 0.00001 31 3 C 1S 0.01538 0.01632 0.68530 0.70175 -0.11346 32 2S 0.00048 0.00061 0.03403 0.03494 -0.00610 33 2PX -0.00015 -0.00007 0.00009 0.00013 0.00021 34 2PY 0.00013 0.00001 -0.00004 -0.00006 0.00017 35 2PZ 0.00000 -0.00003 0.00001 0.00004 -0.00002 36 3S 0.00321 0.00531 -0.01016 -0.01146 0.00524 37 3PX 0.00202 0.00188 0.00002 0.00001 -0.00119 38 3PY -0.00134 -0.00228 0.00177 0.00225 -0.00165 39 3PZ 0.00025 0.00041 -0.00031 -0.00021 0.00011 40 4XX -0.00044 -0.00041 -0.00630 -0.00651 0.00085 41 4YY -0.00025 -0.00026 -0.00628 -0.00641 0.00085 42 4ZZ -0.00034 -0.00025 -0.00660 -0.00670 0.00095 43 4XY 0.00009 0.00012 0.00013 0.00011 -0.00003 44 4XZ -0.00003 -0.00006 0.00001 0.00004 -0.00001 45 4YZ 0.00004 -0.00005 -0.00002 -0.00003 0.00001 46 4 C 1S 0.70179 0.70229 -0.01529 -0.01662 0.00203 47 2S 0.03518 0.03573 -0.00094 -0.00091 0.00005 48 2PX -0.00001 0.00002 0.00017 0.00010 0.00005 49 2PY 0.00006 -0.00001 0.00003 -0.00012 -0.00001 50 2PZ 0.00005 0.00001 -0.00002 0.00009 -0.00002 51 3S -0.01082 -0.01937 0.00251 0.00373 -0.00061 52 3PX 0.00108 0.00180 -0.00156 -0.00155 0.00025 53 3PY -0.00114 0.00233 -0.00003 0.00003 0.00001 54 3PZ -0.00014 0.00100 0.00021 -0.00080 0.00016 55 4XX -0.00633 -0.00610 -0.00012 -0.00009 0.00003 56 4YY -0.00658 -0.00599 -0.00005 -0.00003 0.00001 57 4ZZ -0.00621 -0.00596 -0.00001 0.00007 -0.00005 58 4XY 0.00009 0.00005 0.00012 0.00011 -0.00004 59 4XZ -0.00003 -0.00006 -0.00003 -0.00003 0.00002 60 4YZ -0.00010 0.00001 0.00004 0.00002 -0.00001 61 5 C 1S 0.70210 -0.70198 -0.01564 0.01629 0.00203 62 2S 0.03519 -0.03571 -0.00096 0.00089 0.00005 63 2PX -0.00001 -0.00002 0.00017 -0.00010 0.00005 64 2PY -0.00006 -0.00001 -0.00003 -0.00013 0.00001 65 2PZ -0.00005 0.00001 0.00002 0.00009 0.00002 66 3S -0.01082 0.01937 0.00259 -0.00368 -0.00061 67 3PX 0.00108 -0.00180 -0.00159 0.00152 0.00025 68 3PY 0.00113 0.00233 0.00003 0.00003 -0.00001 69 3PZ 0.00014 0.00100 -0.00020 -0.00080 -0.00016 70 4XX -0.00633 0.00610 -0.00012 0.00009 0.00003 71 4YY -0.00658 0.00599 -0.00005 0.00003 0.00001 72 4ZZ -0.00621 0.00596 0.00000 -0.00007 -0.00005 73 4XY -0.00009 0.00005 -0.00013 0.00011 0.00004 74 4XZ 0.00003 -0.00006 0.00003 -0.00003 -0.00002 75 4YZ -0.00010 -0.00001 0.00004 -0.00002 -0.00001 76 6 C 1S 0.01539 -0.01632 0.69987 -0.68722 -0.11348 77 2S 0.00048 -0.00061 0.03475 -0.03422 -0.00610 78 2PX -0.00015 0.00007 0.00010 -0.00013 0.00021 79 2PY -0.00013 0.00001 0.00004 -0.00006 -0.00017 80 2PZ 0.00000 -0.00003 -0.00001 0.00004 0.00002 81 3S 0.00321 -0.00531 -0.01040 0.01125 0.00524 82 3PX 0.00202 -0.00188 0.00002 -0.00001 -0.00119 83 3PY 0.00134 -0.00228 -0.00182 0.00221 0.00165 84 3PZ -0.00025 0.00041 0.00032 -0.00020 -0.00011 85 4XX -0.00044 0.00041 -0.00643 0.00637 0.00085 86 4YY -0.00025 0.00026 -0.00641 0.00628 0.00085 87 4ZZ -0.00034 0.00025 -0.00673 0.00656 0.00095 88 4XY -0.00009 0.00012 -0.00014 0.00011 0.00003 89 4XZ 0.00003 -0.00006 -0.00001 0.00004 0.00001 90 4YZ 0.00004 0.00005 -0.00002 0.00003 0.00001 91 7 H 1S -0.00003 0.00007 -0.00004 0.00000 -0.00038 92 2S 0.00012 0.00041 0.00057 -0.00054 0.00103 93 3PX 0.00002 0.00001 0.00004 -0.00004 -0.00012 94 3PY 0.00002 -0.00002 0.00004 0.00000 -0.00010 95 3PZ 0.00000 -0.00001 0.00000 0.00001 0.00002 96 8 H 1S -0.00003 -0.00007 -0.00004 0.00000 -0.00038 97 2S 0.00012 -0.00041 0.00056 0.00055 0.00103 98 3PX 0.00002 -0.00001 0.00004 0.00004 -0.00012 99 3PY -0.00002 -0.00002 -0.00004 0.00000 0.00010 100 3PZ 0.00000 -0.00001 0.00000 0.00001 -0.00002 101 9 H 1S -0.00006 -0.00004 -0.00037 -0.00038 0.00008 102 2S 0.00040 0.00031 0.00090 0.00083 0.00019 103 3PX -0.00005 -0.00007 -0.00002 -0.00002 -0.00001 104 3PY -0.00003 0.00001 0.00018 0.00018 -0.00010 105 3PZ 0.00001 0.00000 -0.00001 -0.00002 0.00001 106 10 H 1S -0.00012 0.00012 0.00003 -0.00010 0.00003 107 2S 0.00165 0.00194 0.00048 -0.00010 0.00009 108 3PX 0.00010 0.00008 -0.00006 -0.00001 -0.00002 109 3PY 0.00007 0.00006 -0.00001 0.00003 0.00000 110 3PZ -0.00011 -0.00016 0.00003 0.00005 0.00000 111 11 H 1S -0.00012 -0.00019 -0.00018 0.00008 0.00001 112 2S 0.00199 -0.00175 0.00018 -0.00059 -0.00010 113 3PX -0.00001 0.00001 -0.00003 0.00006 0.00003 114 3PY 0.00003 0.00000 -0.00007 0.00001 0.00001 115 3PZ -0.00015 0.00021 0.00007 -0.00006 0.00000 116 12 H 1S -0.00006 0.00004 -0.00038 0.00037 0.00008 117 2S 0.00040 -0.00031 0.00091 -0.00082 0.00019 118 3PX -0.00005 0.00007 -0.00002 0.00002 -0.00001 119 3PY 0.00003 0.00001 -0.00018 0.00018 0.00010 120 3PZ -0.00001 0.00000 0.00001 -0.00002 -0.00001 121 13 H 1S -0.00012 -0.00012 0.00002 0.00011 0.00003 122 2S 0.00165 -0.00194 0.00048 0.00011 0.00009 123 3PX 0.00010 -0.00008 -0.00006 0.00001 -0.00002 124 3PY -0.00007 0.00006 0.00001 0.00003 0.00000 125 3PZ 0.00011 -0.00016 -0.00003 0.00005 0.00000 126 14 H 1S -0.00012 0.00019 -0.00018 -0.00009 0.00001 127 2S 0.00199 0.00175 0.00017 0.00059 -0.00010 128 3PX -0.00001 -0.00001 -0.00002 -0.00006 0.00003 129 3PY -0.00003 0.00000 0.00007 0.00001 -0.00001 130 3PZ 0.00015 0.00021 -0.00007 -0.00006 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.17820 -0.83061 -0.73580 -0.73548 -0.61206 1 1 C 1S -0.69483 -0.09464 0.10692 0.07132 -0.08187 2 2S -0.03504 0.18095 -0.20867 -0.14139 0.16644 3 2PX -0.00012 0.05508 -0.00089 -0.06495 0.01525 4 2PY -0.00025 0.02215 -0.04154 0.08195 -0.09896 5 2PZ 0.00002 -0.00634 0.00509 -0.00045 0.01294 6 3S 0.01786 0.11493 -0.15106 -0.09176 0.12587 7 3PX 0.00432 0.00548 0.00507 0.00766 -0.02168 8 3PY 0.00319 0.00501 -0.00864 0.01643 -0.02450 9 3PZ -0.00059 -0.00045 0.00094 -0.00131 0.00539 10 4XX 0.00606 0.00065 0.00488 -0.00466 0.00032 11 4YY 0.00603 0.00231 -0.00434 0.00796 -0.00855 12 4ZZ 0.00649 -0.01028 0.01078 0.00657 -0.00678 13 4XY 0.00008 -0.00190 0.00112 0.00661 -0.00209 14 4XZ 0.00002 -0.00075 0.00054 0.00070 -0.00016 15 4YZ 0.00007 -0.00122 0.00186 -0.00046 0.00039 16 2 C 1S 0.69494 -0.09464 0.10688 -0.07137 0.08187 17 2S 0.03504 0.18095 -0.20860 0.14149 -0.16644 18 2PX 0.00012 0.05508 -0.00086 0.06495 -0.01525 19 2PY -0.00025 -0.02215 0.04158 0.08193 -0.09896 20 2PZ 0.00002 0.00634 -0.00509 -0.00045 0.01294 21 3S -0.01786 0.11493 -0.15102 0.09183 -0.12587 22 3PX -0.00432 0.00548 0.00507 -0.00767 0.02168 23 3PY 0.00319 -0.00501 0.00865 0.01643 -0.02450 24 3PZ -0.00059 0.00045 -0.00094 -0.00131 0.00540 25 4XX -0.00606 0.00065 0.00488 0.00465 -0.00032 26 4YY -0.00603 0.00231 -0.00435 -0.00795 0.00855 27 4ZZ -0.00649 -0.01028 0.01078 -0.00657 0.00678 28 4XY 0.00008 0.00190 -0.00112 0.00661 -0.00209 29 4XZ 0.00002 0.00075 -0.00054 0.00070 -0.00016 30 4YZ -0.00007 -0.00122 0.00186 0.00046 -0.00039 31 3 C 1S -0.10117 -0.09354 0.01377 -0.12736 0.01626 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0.00000 0.00000 117 2S 0.00000 0.00001 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00014 0.00000 0.00000 0.00000 127 2S 0.00014 0.00187 -0.00001 0.00000 -0.00002 128 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 129 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 10 H 1S 0.21762 107 2S 0.12150 0.17381 108 3PX 0.00000 0.00000 0.00030 109 3PY 0.00000 0.00000 0.00000 0.00020 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 111 11 H 1S -0.00003 -0.00132 0.00000 0.00000 0.00000 112 2S -0.00166 -0.00709 -0.00001 -0.00003 -0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 115 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00013 0.00000 0.00000 0.00000 122 2S 0.00013 0.00121 0.00000 -0.00003 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S -0.00041 -0.00708 0.00000 0.00000 0.00010 127 2S -0.00752 -0.02366 -0.00006 -0.00003 0.00033 128 3PX 0.00002 0.00012 0.00000 0.00000 0.00000 129 3PY 0.00001 0.00006 0.00000 0.00000 0.00000 130 3PZ 0.00007 0.00009 0.00000 0.00000 0.00001 111 112 113 114 115 111 11 H 1S 0.21593 112 2S 0.12145 0.18028 113 3PX 0.00000 0.00000 0.00017 114 3PY 0.00000 0.00000 0.00000 0.00014 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 116 12 H 1S 0.00000 0.00014 0.00000 0.00000 0.00000 117 2S 0.00014 0.00187 -0.00001 -0.00002 0.00000 118 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 121 13 H 1S -0.00041 -0.00752 0.00002 0.00001 0.00007 122 2S -0.00708 -0.02366 0.00012 0.00006 0.00009 123 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000 124 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 125 3PZ 0.00010 0.00033 0.00000 0.00000 0.00001 126 14 H 1S 0.00000 0.00046 0.00000 0.00000 0.00000 127 2S 0.00046 0.00565 0.00000 -0.00001 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.22094 117 2S 0.12114 0.17229 118 3PX 0.00000 0.00000 0.00013 119 3PY 0.00000 0.00000 0.00000 0.00052 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 121 13 H 1S -0.00001 -0.00075 0.00000 0.00000 0.00000 122 2S -0.00083 -0.00333 -0.00002 -0.00001 0.00000 123 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 124 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00004 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 13 H 1S 0.21762 122 2S 0.12150 0.17381 123 3PX 0.00000 0.00000 0.00030 124 3PY 0.00000 0.00000 0.00000 0.00020 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 126 14 H 1S -0.00003 -0.00132 0.00000 0.00000 0.00000 127 2S -0.00166 -0.00709 -0.00001 -0.00003 -0.00001 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 126 127 128 129 130 126 14 H 1S 0.21593 127 2S 0.12145 0.18028 128 3PX 0.00000 0.00000 0.00017 129 3PY 0.00000 0.00000 0.00000 0.00014 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.71012 3 2PX 0.75754 4 2PY 0.73319 5 2PZ 0.57718 6 3S 0.49926 7 3PX 0.18514 8 3PY 0.19127 9 3PZ 0.43108 10 4XX 0.00062 11 4YY -0.00070 12 4ZZ -0.02400 13 4XY 0.01131 14 4XZ 0.00385 15 4YZ 0.00522 16 2 C 1S 1.99188 17 2S 0.71012 18 2PX 0.75754 19 2PY 0.73319 20 2PZ 0.57718 21 3S 0.49926 22 3PX 0.18514 23 3PY 0.19127 24 3PZ 0.43107 25 4XX 0.00062 26 4YY -0.00070 27 4ZZ -0.02400 28 4XY 0.01131 29 4XZ 0.00385 30 4YZ 0.00522 31 3 C 1S 1.99190 32 2S 0.70988 33 2PX 0.74659 34 2PY 0.73515 35 2PZ 0.56586 36 3S 0.52586 37 3PX 0.17250 38 3PY 0.22277 39 3PZ 0.41610 40 4XX 0.00081 41 4YY 0.00035 42 4ZZ -0.02403 43 4XY 0.00982 44 4XZ 0.00673 45 4YZ 0.00192 46 4 C 1S 1.99216 47 2S 0.68505 48 2PX 0.70443 49 2PY 0.69288 50 2PZ 0.70418 51 3S 0.58891 52 3PX 0.28068 53 3PY 0.24180 54 3PZ 0.31985 55 4XX -0.00540 56 4YY -0.00453 57 4ZZ -0.00714 58 4XY 0.00928 59 4XZ 0.00652 60 4YZ 0.00507 61 5 C 1S 1.99216 62 2S 0.68505 63 2PX 0.70443 64 2PY 0.69288 65 2PZ 0.70418 66 3S 0.58892 67 3PX 0.28068 68 3PY 0.24180 69 3PZ 0.31985 70 4XX -0.00540 71 4YY -0.00453 72 4ZZ -0.00714 73 4XY 0.00928 74 4XZ 0.00652 75 4YZ 0.00507 76 6 C 1S 1.99190 77 2S 0.70988 78 2PX 0.74659 79 2PY 0.73515 80 2PZ 0.56586 81 3S 0.52586 82 3PX 0.17250 83 3PY 0.22277 84 3PZ 0.41610 85 4XX 0.00081 86 4YY 0.00035 87 4ZZ -0.02403 88 4XY 0.00982 89 4XZ 0.00673 90 4YZ 0.00192 91 7 H 1S 0.53834 92 2S 0.37027 93 3PX 0.00677 94 3PY 0.00321 95 3PZ 0.00289 96 8 H 1S 0.53834 97 2S 0.37027 98 3PX 0.00677 99 3PY 0.00321 100 3PZ 0.00289 101 9 H 1S 0.53782 102 2S 0.36771 103 3PX 0.00204 104 3PY 0.00799 105 3PZ 0.00287 106 10 H 1S 0.53070 107 2S 0.35832 108 3PX 0.00487 109 3PY 0.00323 110 3PZ 0.00358 111 11 H 1S 0.52698 112 2S 0.35179 113 3PX 0.00259 114 3PY 0.00220 115 3PZ 0.00690 116 12 H 1S 0.53782 117 2S 0.36771 118 3PX 0.00204 119 3PY 0.00799 120 3PZ 0.00287 121 13 H 1S 0.53070 122 2S 0.35832 123 3PX 0.00487 124 3PY 0.00323 125 3PZ 0.00358 126 14 H 1S 0.52698 127 2S 0.35179 128 3PX 0.00259 129 3PY 0.00220 130 3PZ 0.00690 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.783328 0.430865 -0.036864 -0.027424 -0.036230 0.662791 2 C 0.430865 4.783328 0.662791 -0.036231 -0.027424 -0.036864 3 C -0.036864 0.662791 4.889155 0.373211 -0.029866 -0.038108 4 C -0.027424 -0.036231 0.373211 4.938172 0.364121 -0.029866 5 C -0.036230 -0.027424 -0.029866 0.364121 4.938172 0.373211 6 C 0.662791 -0.036864 -0.038108 -0.029866 0.373211 4.889155 7 H 0.371916 -0.047553 0.006207 -0.000048 0.006191 -0.047848 8 H -0.047553 0.371916 -0.047848 0.006191 -0.000048 0.006207 9 H 0.005148 -0.033482 0.370918 -0.053678 0.004249 0.000292 10 H 0.000812 0.002587 -0.030255 0.373152 -0.032336 0.003591 11 H -0.006009 0.003077 0.001298 -0.035479 0.369709 -0.042289 12 H -0.033482 0.005148 0.000292 0.004249 -0.053678 0.370918 13 H 0.002587 0.000812 0.003591 -0.032336 0.373152 -0.030254 14 H 0.003077 -0.006009 -0.042289 0.369709 -0.035479 0.001298 7 8 9 10 11 12 1 C 0.371916 -0.047553 0.005148 0.000812 -0.006009 -0.033482 2 C -0.047553 0.371916 -0.033482 0.002587 0.003077 0.005148 3 C 0.006207 -0.047848 0.370918 -0.030255 0.001298 0.000292 4 C -0.000048 0.006191 -0.053678 0.373152 -0.035479 0.004249 5 C 0.006191 -0.000048 0.004249 -0.032336 0.369709 -0.053678 6 C -0.047848 0.006207 0.000292 0.003591 -0.042289 0.370918 7 H 0.647540 -0.006347 -0.000175 0.000009 -0.000179 -0.008100 8 H -0.006347 0.647540 -0.008100 -0.000150 0.000013 -0.000175 9 H -0.000175 -0.008100 0.636371 -0.005017 -0.000041 0.000012 10 H 0.000009 -0.000150 -0.005017 0.635165 -0.010169 -0.000160 11 H -0.000179 0.000013 -0.000041 -0.010169 0.639842 0.002092 12 H -0.008100 -0.000175 0.000012 -0.000160 0.002092 0.636371 13 H -0.000150 0.000009 -0.000160 0.001408 -0.037957 -0.005017 14 H 0.000013 -0.000179 0.002092 -0.037957 0.006564 -0.000041 13 14 1 C 0.002587 0.003077 2 C 0.000812 -0.006009 3 C 0.003591 -0.042289 4 C -0.032336 0.369709 5 C 0.373152 -0.035479 6 C -0.030254 0.001298 7 H -0.000150 0.000013 8 H 0.000009 -0.000179 9 H -0.000160 0.002092 10 H 0.001408 -0.037957 11 H -0.037957 0.006564 12 H -0.005017 -0.000041 13 H 0.635165 -0.010169 14 H -0.010169 0.639842 Mulliken charges: 1 1 C -0.072962 2 C -0.072962 3 C -0.082234 4 C -0.213743 5 C -0.213743 6 C -0.082234 7 H 0.078523 8 H 0.078523 9 H 0.081569 10 H 0.099318 11 H 0.109529 12 H 0.081569 13 H 0.099318 14 H 0.109529 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005561 2 C 0.005561 3 C -0.000665 4 C -0.004896 5 C -0.004896 6 C -0.000665 APT charges: 1 1 C -0.497038 2 C -0.497039 3 C -0.493155 4 C -0.806150 5 C -0.806149 6 C -0.493156 7 H 0.493961 8 H 0.493961 9 H 0.488151 10 H 0.445884 11 H 0.368347 12 H 0.488151 13 H 0.445885 14 H 0.368347 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003077 2 C -0.003078 3 C -0.005004 4 C 0.008081 5 C 0.008082 6 C -0.005004 Electronic spatial extent (au): = 510.9154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4431 Y= 0.0000 Z= 0.0000 Tot= 0.4431 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1929 YY= -34.8016 ZZ= -38.5146 XY= 0.0000 XZ= 0.0000 YZ= -0.3857 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6434 YY= 1.0347 ZZ= -2.6782 XY= 0.0000 XZ= 0.0000 YZ= -0.3857 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4586 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.7266 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.9456 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.4237 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.3546 YYYY= -299.2537 ZZZZ= -58.2832 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= -3.7245 ZZZX= 0.0000 ZZZY= 1.6326 XXYY= -104.1776 XXZZ= -65.2102 YYZZ= -66.7325 XXYZ= -2.9148 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.183764116685D+02 E-N=-9.765677400777D+02 KE= 2.310801854291D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186831 15.882889 2 O -10.186631 15.888775 3 O -10.181095 15.878909 4 O -10.181092 15.879435 5 O -10.178525 15.879101 6 O -10.178204 15.886734 7 O -0.830606 1.427966 8 O -0.735800 1.484826 9 O -0.735479 1.575391 10 O -0.612057 1.439292 11 O -0.584146 1.403105 12 O -0.499272 0.932314 13 O -0.477465 1.207687 14 O -0.440089 1.000819 15 O -0.419086 1.377547 16 O -0.407924 1.204012 17 O -0.383470 1.200755 18 O -0.362965 1.062901 19 O -0.328740 1.373258 20 O -0.311331 1.338701 21 O -0.301057 1.025830 22 O -0.203677 1.189846 23 V -0.018126 1.266426 24 V 0.087636 1.139986 25 V 0.097150 1.091010 26 V 0.134035 0.913326 27 V 0.136724 1.044042 28 V 0.149976 1.001950 29 V 0.168233 1.269151 30 V 0.174569 1.230442 31 V 0.194425 1.177429 32 V 0.215700 1.084947 33 V 0.235737 1.429615 34 V 0.261570 1.657235 35 V 0.265603 1.440909 36 V 0.344947 1.426644 37 V 0.422435 1.866165 38 V 0.480179 1.510604 39 V 0.498190 1.704063 40 V 0.527151 1.944267 41 V 0.546225 1.770169 42 V 0.582784 2.164773 43 V 0.584113 1.952555 44 V 0.603339 2.157417 45 V 0.609147 2.057540 46 V 0.635627 2.116175 47 V 0.645196 1.958998 48 V 0.645654 2.471584 49 V 0.657969 2.296723 50 V 0.710750 2.261704 51 V 0.724883 2.220002 52 V 0.760869 2.543426 53 V 0.817263 2.522358 54 V 0.831396 2.581663 55 V 0.838467 2.407080 56 V 0.853638 2.576854 57 V 0.856269 2.483605 58 V 0.890621 2.350274 59 V 0.892968 2.570622 60 V 0.920831 2.552533 61 V 0.923731 2.488759 62 V 0.963880 2.457960 63 V 1.013168 2.044699 64 V 1.056717 2.228527 65 V 1.062841 2.170138 66 V 1.164617 2.272794 67 V 1.230030 2.289036 68 V 1.320808 2.427988 69 V 1.330830 2.324622 70 V 1.357065 2.391139 71 V 1.400551 2.458599 72 V 1.424342 2.535009 73 V 1.515688 2.564728 74 V 1.517596 2.572034 75 V 1.693610 2.707589 76 V 1.700286 2.963643 77 V 1.760220 2.892646 78 V 1.819979 2.954305 79 V 1.829233 2.884258 80 V 1.849893 3.125178 81 V 1.865080 3.091542 82 V 1.894804 2.950652 83 V 1.907981 3.323375 84 V 1.948110 3.270145 85 V 1.997522 3.053418 86 V 2.034365 3.322807 87 V 2.036667 3.186642 88 V 2.070501 3.270380 89 V 2.124966 3.258031 90 V 2.167266 3.365791 91 V 2.173637 3.251721 92 V 2.242672 3.148054 93 V 2.306548 3.400462 94 V 2.321422 3.647786 95 V 2.341935 3.332639 96 V 2.389223 3.289282 97 V 2.403175 3.559487 98 V 2.444923 3.415733 99 V 2.457949 3.452045 100 V 2.472083 3.781655 101 V 2.481663 3.793723 102 V 2.515631 3.861457 103 V 2.517675 3.615706 104 V 2.556793 3.805259 105 V 2.601387 3.611281 106 V 2.633235 3.714867 107 V 2.672340 3.861643 108 V 2.676591 3.833035 109 V 2.716542 3.805350 110 V 2.793827 3.774395 111 V 2.811699 4.110731 112 V 2.877367 4.131000 113 V 2.893220 4.053002 114 V 3.014053 4.436675 115 V 3.043399 4.638978 116 V 3.225845 4.914845 117 V 3.252633 4.873251 118 V 3.270536 4.884134 119 V 3.278261 4.840831 120 V 3.313461 4.961092 121 V 3.436239 5.130924 122 V 3.440952 5.010557 123 V 3.529578 5.306994 124 V 3.785355 5.746481 125 V 4.148684 10.065940 126 V 4.228469 10.108270 127 V 4.310485 9.931822 128 V 4.501816 10.064938 129 V 4.535461 10.042322 130 V 4.776338 10.235924 Total kinetic energy from orbitals= 2.310801854291D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.867 0.000 106.044 0.000 -1.602 51.998 Calling FoFJK, ICntrl= 100147 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 -0.000955704 0.000111652 0.001557070 2 6 -0.000955941 -0.000111686 -0.001557457 3 6 0.001395999 -0.004838489 -0.003780412 4 6 -0.008580772 -0.000199048 0.004616392 5 6 -0.008580112 0.000198978 -0.004616317 6 6 0.001395023 0.004838659 0.003780698 7 1 -0.001772669 0.003131936 -0.000478397 8 1 -0.001772456 -0.003132122 0.000478574 9 1 0.004443779 -0.000860979 0.000371115 10 1 0.004825035 0.002491323 0.004855963 11 1 0.000644400 -0.000042076 0.005513155 12 1 0.004443868 0.000860938 -0.000371252 13 1 0.004825154 -0.002491260 -0.004855949 14 1 0.000644395 0.000042174 -0.005513184 ------------------------------------------------------------------- Cartesian Forces: Max 0.008580772 RMS 0.003489200 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007123248 RMS 0.002452181 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00109 0.00696 0.01190 0.01731 0.01797 Eigenvalues --- 0.02541 0.02625 0.03881 0.03956 0.04359 Eigenvalues --- 0.04866 0.07730 0.08089 0.09645 0.10375 Eigenvalues --- 0.10948 0.11371 0.12297 0.12436 0.18091 Eigenvalues --- 0.18190 0.20513 0.26306 0.28012 0.28862 Eigenvalues --- 0.30268 0.30535 0.31457 0.32003 0.33661 Eigenvalues --- 0.35696 0.35736 0.35811 0.35859 0.56497 Eigenvalues --- 0.57569 RFO step: Lambda=-2.54576851D-03 EMin= 1.09407359D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04238140 RMS(Int)= 0.00110423 Iteration 2 RMS(Cart)= 0.00122150 RMS(Int)= 0.00040624 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00040624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76786 0.00383 0.00000 0.00390 0.00413 2.77199 R2 2.53655 -0.00214 0.00000 -0.00012 0.00003 2.53659 R3 2.05450 -0.00025 0.00000 -0.00036 -0.00036 2.05414 R4 2.53655 -0.00214 0.00000 -0.00012 0.00003 2.53659 R5 2.05449 -0.00025 0.00000 -0.00036 -0.00036 2.05414 R6 2.83820 0.00553 0.00000 0.01710 0.01704 2.85524 R7 2.05390 0.00068 0.00000 0.00081 0.00081 2.05471 R8 2.91099 0.00316 0.00000 0.00298 0.00260 2.91359 R9 2.09241 -0.00712 0.00000 -0.02236 -0.02236 2.07005 R10 2.10141 -0.00548 0.00000 -0.01829 -0.01829 2.08312 R11 2.83820 0.00553 0.00000 0.01710 0.01704 2.85524 R12 2.10141 -0.00548 0.00000 -0.01829 -0.01829 2.08312 R13 2.09241 -0.00712 0.00000 -0.02236 -0.02236 2.07005 R14 2.05390 0.00068 0.00000 0.00081 0.00081 2.05471 A1 2.10497 0.00169 0.00000 0.00422 0.00389 2.10886 A2 2.04190 0.00281 0.00000 0.02661 0.02667 2.06857 A3 2.13631 -0.00451 0.00000 -0.03078 -0.03071 2.10560 A4 2.10497 0.00169 0.00000 0.00422 0.00389 2.10886 A5 2.04190 0.00281 0.00000 0.02661 0.02668 2.06857 A6 2.13631 -0.00451 0.00000 -0.03078 -0.03071 2.10560 A7 2.12761 -0.00201 0.00000 -0.01725 -0.01793 2.10968 A8 2.13632 -0.00352 0.00000 -0.02915 -0.02900 2.10733 A9 2.01881 0.00551 0.00000 0.04548 0.04554 2.06435 A10 1.97854 0.00004 0.00000 -0.01189 -0.01326 1.96528 A11 1.92576 -0.00074 0.00000 0.00129 0.00153 1.92728 A12 1.88445 0.00047 0.00000 0.00770 0.00833 1.89277 A13 1.90978 0.00072 0.00000 0.00371 0.00435 1.91413 A14 1.91234 0.00019 0.00000 0.00320 0.00335 1.91568 A15 1.84828 -0.00074 0.00000 -0.00340 -0.00360 1.84469 A16 1.97853 0.00004 0.00000 -0.01189 -0.01326 1.96528 A17 1.91234 0.00019 0.00000 0.00320 0.00335 1.91568 A18 1.90978 0.00072 0.00000 0.00371 0.00435 1.91413 A19 1.88445 0.00047 0.00000 0.00770 0.00833 1.89277 A20 1.92576 -0.00074 0.00000 0.00129 0.00153 1.92728 A21 1.84828 -0.00074 0.00000 -0.00340 -0.00360 1.84469 A22 2.12761 -0.00201 0.00000 -0.01725 -0.01793 2.10968 A23 2.13632 -0.00352 0.00000 -0.02915 -0.02900 2.10733 A24 2.01881 0.00551 0.00000 0.04548 0.04554 2.06435 D1 -0.18611 -0.00064 0.00000 -0.03191 -0.03206 -0.21817 D2 2.95307 0.00001 0.00000 -0.01132 -0.01128 2.94180 D3 2.95308 0.00001 0.00000 -0.01133 -0.01128 2.94180 D4 -0.19092 0.00067 0.00000 0.00926 0.00950 -0.18143 D5 -0.02738 0.00014 0.00000 -0.00385 -0.00369 -0.03107 D6 -3.13555 0.00077 0.00000 0.02980 0.02891 -3.10664 D7 3.11675 -0.00056 0.00000 -0.02566 -0.02500 3.09176 D8 0.00858 0.00007 0.00000 0.00799 0.00761 0.01619 D9 -0.02738 0.00014 0.00000 -0.00385 -0.00369 -0.03107 D10 -3.13555 0.00077 0.00000 0.02980 0.02891 -3.10664 D11 3.11676 -0.00056 0.00000 -0.02566 -0.02500 3.09176 D12 0.00859 0.00007 0.00000 0.00799 0.00760 0.01619 D13 0.40919 0.00054 0.00000 0.06784 0.06763 0.47682 D14 2.55806 0.00094 0.00000 0.06506 0.06490 2.62296 D15 -1.71276 -0.00007 0.00000 0.06603 0.06615 -1.64661 D16 -2.76372 -0.00021 0.00000 0.03506 0.03450 -2.72921 D17 -0.61484 0.00019 0.00000 0.03228 0.03177 -0.58307 D18 1.39752 -0.00082 0.00000 0.03325 0.03302 1.43054 D19 -0.57047 -0.00119 0.00000 -0.09735 -0.09758 -0.66806 D20 1.53578 -0.00042 0.00000 -0.09318 -0.09346 1.44231 D21 -2.72812 -0.00079 0.00000 -0.09337 -0.09343 -2.82154 D22 -2.72811 -0.00079 0.00000 -0.09337 -0.09343 -2.82154 D23 -0.62187 -0.00002 0.00000 -0.08920 -0.08931 -0.71117 D24 1.39743 -0.00039 0.00000 -0.08939 -0.08927 1.30816 D25 1.53578 -0.00042 0.00000 -0.09318 -0.09346 1.44231 D26 -2.64116 0.00035 0.00000 -0.08901 -0.08934 -2.73050 D27 -0.62187 -0.00002 0.00000 -0.08920 -0.08931 -0.71117 D28 0.40919 0.00054 0.00000 0.06785 0.06763 0.47682 D29 -2.76371 -0.00021 0.00000 0.03506 0.03450 -2.72921 D30 -1.71276 -0.00007 0.00000 0.06603 0.06615 -1.64661 D31 1.39753 -0.00082 0.00000 0.03325 0.03302 1.43054 D32 2.55806 0.00094 0.00000 0.06507 0.06490 2.62296 D33 -0.61484 0.00019 0.00000 0.03228 0.03177 -0.58307 Item Value Threshold Converged? Maximum Force 0.007123 0.000450 NO RMS Force 0.002452 0.000300 NO Maximum Displacement 0.153450 0.001800 NO RMS Displacement 0.042664 0.001200 NO Predicted change in Energy=-1.433707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258058 0.726077 0.103637 2 6 0 1.258058 -0.726078 -0.103638 3 6 0 0.112272 -1.424809 -0.076615 4 6 0 -1.205516 -0.742448 0.207510 5 6 0 -1.205516 0.742449 -0.207510 6 6 0 0.112273 1.424809 0.076614 7 1 0 2.209224 1.227657 0.262628 8 1 0 2.209223 -1.227658 -0.262629 9 1 0 0.117200 -2.505286 -0.198195 10 1 0 -2.024117 -1.266521 -0.297654 11 1 0 -1.417258 0.828009 -1.285935 12 1 0 0.117201 2.505286 0.198195 13 1 0 -2.024116 1.266522 0.297654 14 1 0 -1.417258 -0.828008 1.285935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466873 0.000000 3 C 2.443691 1.342305 0.000000 4 C 2.869940 2.483199 1.510930 0.000000 5 C 2.483199 2.869940 2.539824 1.541804 0.000000 6 C 1.342305 2.443691 2.853734 2.539824 1.510930 7 H 1.087003 2.203621 3.398215 3.942689 3.480934 8 H 2.203621 1.087003 2.114397 3.480934 3.942689 9 H 3.440111 2.115675 1.087307 2.240931 3.506771 10 H 3.860590 3.332025 2.153617 1.095422 2.171219 11 H 3.016391 3.312148 2.979447 2.177510 1.102341 12 H 2.115675 3.440111 3.939694 3.506771 2.240931 13 H 3.332025 3.860590 3.456514 2.171219 1.095422 14 H 3.312148 3.016391 2.133582 1.102341 2.177510 6 7 8 9 10 6 C 0.000000 7 H 2.114397 0.000000 8 H 3.398215 2.510869 0.000000 9 H 3.939694 4.303926 2.452151 0.000000 10 H 3.456514 4.945301 4.233663 2.475816 0.000000 11 H 2.133582 3.963475 4.292352 3.827348 2.394167 12 H 1.087307 2.452151 4.303926 5.026226 4.365505 13 H 2.153617 4.233663 4.945301 4.365505 2.602056 14 H 2.979447 4.292352 3.963475 2.714859 1.751663 11 12 13 14 11 H 0.000000 12 H 2.714860 0.000000 13 H 1.751663 2.475816 0.000000 14 H 3.058907 3.827348 2.394167 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 -1.263789 -0.727250 0.095055 2 6 0 -1.263788 0.727251 -0.095055 3 6 0 -0.118002 1.425614 -0.059781 4 6 0 1.199786 0.739945 0.216265 5 6 0 1.199785 -0.739946 -0.216265 6 6 0 -0.118003 -1.425614 0.059781 7 1 0 -2.214954 -1.230672 0.248110 8 1 0 -2.214953 1.230675 -0.248111 9 1 0 -0.122929 2.507452 -0.168592 10 1 0 2.018387 1.269947 -0.282675 11 1 0 1.411527 -0.812764 -1.295625 12 1 0 -0.122932 -2.507452 0.168592 13 1 0 2.018385 -1.269950 0.282675 14 1 0 1.411528 0.812763 1.295625 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0502459 5.0310036 2.6567993 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.4011621328 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= 130 RedAO= T EigKep= 1.29D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_cyclohexadiene_b3lypopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002807 0.000000 -0.000003 Ang= -0.32 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=37451866. 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) = -233.430850129 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0101 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 0.000081811 -0.000031312 -0.000030675 2 6 0.000081803 0.000031317 0.000030638 3 6 -0.000093583 -0.000279926 -0.000330138 4 6 -0.000163473 0.000173925 -0.000041068 5 6 -0.000163450 -0.000173924 0.000041059 6 6 -0.000093619 0.000279920 0.000330172 7 1 -0.000023329 0.000058192 -0.000020719 8 1 -0.000023328 -0.000058200 0.000020738 9 1 0.000150728 -0.000018234 -0.000076500 10 1 -0.000362539 -0.000129959 0.000234221 11 1 0.000410391 -0.000082063 -0.000170940 12 1 0.000150732 0.000018236 0.000076486 13 1 -0.000362538 0.000129960 -0.000234220 14 1 0.000410393 0.000082067 0.000170946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410393 RMS 0.000183123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274598 RMS 0.000117359 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= -1.42D-03 DEPred=-1.43D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 5.0454D-01 1.0664D+00 Trust test= 9.88D-01 RLast= 3.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.00696 0.01188 0.01731 0.01796 Eigenvalues --- 0.02540 0.02622 0.03880 0.03966 0.04359 Eigenvalues --- 0.04883 0.07728 0.08089 0.09648 0.10372 Eigenvalues --- 0.10834 0.11365 0.12294 0.12378 0.18091 Eigenvalues --- 0.18097 0.20493 0.26221 0.28008 0.28686 Eigenvalues --- 0.30268 0.30514 0.31455 0.32274 0.33532 Eigenvalues --- 0.35696 0.35726 0.35804 0.35859 0.56490 Eigenvalues --- 0.57591 RFO step: Lambda=-2.89378054D-04 EMin= 1.14016220D-03 Quartic linear search produced a step of 0.11491. Iteration 1 RMS(Cart)= 0.05619901 RMS(Int)= 0.00169849 Iteration 2 RMS(Cart)= 0.00196572 RMS(Int)= 0.00047523 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00047523 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77199 0.00009 0.00047 0.00003 0.00089 2.77288 R2 2.53659 0.00007 0.00000 0.00216 0.00239 2.53898 R3 2.05414 0.00000 -0.00004 0.00017 0.00013 2.05426 R4 2.53659 0.00007 0.00000 0.00216 0.00239 2.53898 R5 2.05414 0.00000 -0.00004 0.00017 0.00013 2.05426 R6 2.85524 0.00026 0.00196 -0.00099 0.00081 2.85605 R7 2.05471 0.00003 0.00009 -0.00047 -0.00038 2.05433 R8 2.91359 0.00015 0.00030 -0.00974 -0.00990 2.90369 R9 2.07005 0.00023 -0.00257 0.00306 0.00049 2.07054 R10 2.08312 0.00008 -0.00210 0.00429 0.00219 2.08531 R11 2.85524 0.00026 0.00196 -0.00099 0.00081 2.85605 R12 2.08312 0.00008 -0.00210 0.00429 0.00219 2.08531 R13 2.07005 0.00023 -0.00257 0.00306 0.00049 2.07054 R14 2.05471 0.00003 0.00009 -0.00047 -0.00038 2.05433 A1 2.10886 0.00006 0.00045 -0.00378 -0.00383 2.10504 A2 2.06857 0.00003 0.00307 -0.00212 0.00118 2.06975 A3 2.10560 -0.00009 -0.00353 0.00589 0.00260 2.10820 A4 2.10886 0.00006 0.00045 -0.00378 -0.00383 2.10504 A5 2.06857 0.00003 0.00307 -0.00212 0.00118 2.06975 A6 2.10560 -0.00009 -0.00353 0.00589 0.00260 2.10820 A7 2.10968 -0.00008 -0.00206 -0.01061 -0.01369 2.09599 A8 2.10733 -0.00013 -0.00333 0.00610 0.00326 2.11059 A9 2.06435 0.00021 0.00523 0.00428 0.00998 2.07433 A10 1.96528 -0.00002 -0.00152 -0.01615 -0.01962 1.94566 A11 1.92728 0.00000 0.00018 0.01055 0.01132 1.93860 A12 1.89277 -0.00005 0.00096 -0.00012 0.00132 1.89409 A13 1.91413 0.00005 0.00050 0.00459 0.00590 1.92003 A14 1.91568 0.00001 0.00038 -0.00403 -0.00341 1.91228 A15 1.84469 0.00001 -0.00041 0.00647 0.00579 1.85047 A16 1.96528 -0.00002 -0.00152 -0.01615 -0.01962 1.94566 A17 1.91568 0.00001 0.00038 -0.00403 -0.00341 1.91228 A18 1.91413 0.00005 0.00050 0.00459 0.00590 1.92003 A19 1.89277 -0.00005 0.00096 -0.00012 0.00132 1.89409 A20 1.92728 0.00000 0.00018 0.01055 0.01132 1.93860 A21 1.84469 0.00001 -0.00041 0.00647 0.00579 1.85047 A22 2.10968 -0.00008 -0.00206 -0.01061 -0.01369 2.09599 A23 2.10733 -0.00013 -0.00333 0.00610 0.00326 2.11059 A24 2.06435 0.00021 0.00523 0.00428 0.00998 2.07433 D1 -0.21817 -0.00006 -0.00368 -0.03338 -0.03685 -0.25502 D2 2.94180 -0.00001 -0.00130 -0.03308 -0.03427 2.90753 D3 2.94180 -0.00001 -0.00130 -0.03308 -0.03427 2.90753 D4 -0.18143 0.00003 0.00109 -0.03278 -0.03169 -0.21311 D5 -0.03107 0.00000 -0.00042 -0.00330 -0.00370 -0.03478 D6 -3.10664 0.00006 0.00332 0.00052 0.00356 -3.10308 D7 3.09176 -0.00004 -0.00287 -0.00370 -0.00636 3.08540 D8 0.01619 0.00001 0.00087 0.00013 0.00091 0.01710 D9 -0.03107 0.00000 -0.00042 -0.00330 -0.00370 -0.03478 D10 -3.10664 0.00006 0.00332 0.00052 0.00356 -3.10308 D11 3.09176 -0.00004 -0.00287 -0.00370 -0.00636 3.08540 D12 0.01619 0.00001 0.00087 0.00013 0.00091 0.01710 D13 0.47682 0.00009 0.00777 0.06970 0.07710 0.55392 D14 2.62296 0.00015 0.00746 0.07190 0.07896 2.70192 D15 -1.64661 0.00012 0.00760 0.08535 0.09296 -1.55365 D16 -2.72921 0.00003 0.00396 0.06605 0.06976 -2.65945 D17 -0.58307 0.00008 0.00365 0.06825 0.07162 -0.51146 D18 1.43054 0.00006 0.00379 0.08170 0.08562 1.51616 D19 -0.66806 -0.00014 -0.01121 -0.09950 -0.11066 -0.77871 D20 1.44231 -0.00021 -0.01074 -0.11326 -0.12414 1.31817 D21 -2.82154 -0.00017 -0.01074 -0.10514 -0.11573 -2.93728 D22 -2.82154 -0.00017 -0.01074 -0.10514 -0.11573 -2.93728 D23 -0.71117 -0.00023 -0.01026 -0.11890 -0.12922 -0.84039 D24 1.30816 -0.00019 -0.01026 -0.11077 -0.12081 1.18735 D25 1.44231 -0.00021 -0.01074 -0.11326 -0.12414 1.31817 D26 -2.73050 -0.00027 -0.01027 -0.12702 -0.13762 -2.86812 D27 -0.71117 -0.00023 -0.01026 -0.11890 -0.12922 -0.84039 D28 0.47682 0.00009 0.00777 0.06970 0.07710 0.55392 D29 -2.72921 0.00003 0.00396 0.06605 0.06976 -2.65945 D30 -1.64661 0.00012 0.00760 0.08535 0.09296 -1.55365 D31 1.43054 0.00006 0.00379 0.08170 0.08562 1.51616 D32 2.62296 0.00015 0.00746 0.07190 0.07896 2.70192 D33 -0.58307 0.00008 0.00365 0.06825 0.07162 -0.51146 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.190939 0.001800 NO RMS Displacement 0.056619 0.001200 NO Predicted change in Energy=-1.957141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247981 0.722496 0.127571 2 6 0 1.247981 -0.722497 -0.127572 3 6 0 0.101017 -1.421773 -0.101720 4 6 0 -1.200125 -0.731080 0.236179 5 6 0 -1.200125 0.731081 -0.236179 6 6 0 0.101018 1.421772 0.101720 7 1 0 2.197104 1.217094 0.317990 8 1 0 2.197103 -1.217095 -0.317992 9 1 0 0.099246 -2.498049 -0.254764 10 1 0 -2.053503 -1.264890 -0.196613 11 1 0 -1.341857 0.766071 -1.329978 12 1 0 0.099248 2.498049 0.254764 13 1 0 -2.053502 1.264892 0.196613 14 1 0 -1.341857 -0.766071 1.329978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467345 0.000000 3 C 2.442537 1.343570 0.000000 4 C 2.849194 2.474997 1.511358 0.000000 5 C 2.474997 2.849194 2.519093 1.536567 0.000000 6 C 1.343570 2.442537 2.850813 2.519093 1.511358 7 H 1.087070 2.204852 3.396079 3.917045 3.476274 8 H 2.204852 1.087070 2.117131 3.476274 3.917045 9 H 3.440594 2.118574 1.087105 2.247570 3.480804 10 H 3.867118 3.346454 2.162308 1.095681 2.171111 11 H 2.972139 3.220074 2.894333 2.171267 1.103498 12 H 2.118574 3.440594 3.935999 3.480804 2.247570 13 H 3.346454 3.867118 3.456750 2.171111 1.095681 14 H 3.220074 2.972139 2.135788 1.103498 2.171267 6 7 8 9 10 6 C 0.000000 7 H 2.117131 0.000000 8 H 3.396079 2.515900 0.000000 9 H 3.935999 4.304805 2.458830 0.000000 10 H 3.456750 4.949013 4.252608 2.481611 0.000000 11 H 2.135788 3.929818 4.181065 3.726573 2.432234 12 H 1.087105 2.458830 4.304805 5.022014 4.358646 13 H 2.162308 4.252608 4.949013 4.358646 2.560161 14 H 2.894333 4.181065 3.929818 2.754621 1.756628 11 12 13 14 11 H 0.000000 12 H 2.754621 0.000000 13 H 1.756628 2.481611 0.000000 14 H 3.069662 3.726573 2.432234 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 -1.257334 -0.725416 0.109756 2 6 0 -1.257334 0.725417 -0.109756 3 6 0 -0.110370 1.423845 -0.066707 4 6 0 1.190772 0.725048 0.254096 5 6 0 1.190772 -0.725048 -0.254096 6 6 0 -0.110371 -1.423845 0.066707 7 1 0 -2.206457 -1.224550 0.287949 8 1 0 -2.206457 1.224551 -0.287949 9 1 0 -0.108600 2.503561 -0.193223 10 1 0 2.044150 1.269345 -0.165432 11 1 0 1.332504 -0.733116 -1.348424 12 1 0 -0.108600 -2.503561 0.193223 13 1 0 2.044149 -1.269346 0.165431 14 1 0 1.332504 0.733115 1.348424 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0640491 5.0560724 2.6890921 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.8273472901 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= 130 RedAO= T EigKep= 1.39D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_cyclohexadiene_b3lypopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003953 0.000000 0.000000 Ang= -0.45 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=37451866. 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) = -233.430917321 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0101 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 -0.000073305 -0.000087717 -0.000023590 2 6 -0.000073315 0.000087716 0.000023582 3 6 0.000391246 -0.000137106 0.000582389 4 6 -0.000796451 -0.000543313 -0.000507648 5 6 -0.000796438 0.000543310 0.000507652 6 6 0.000391219 0.000137116 -0.000582386 7 1 -0.000063771 0.000063921 0.000037274 8 1 -0.000063766 -0.000063928 -0.000037269 9 1 0.000171458 -0.000009754 -0.000023729 10 1 0.000279724 -0.000129608 -0.000029648 11 1 0.000091107 -0.000030971 0.000366221 12 1 0.000171461 0.000009752 0.000023724 13 1 0.000279728 0.000129609 0.000029649 14 1 0.000091104 0.000030972 -0.000366220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796451 RMS 0.000307895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000595896 RMS 0.000174341 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 2 3 DE= -6.72D-05 DEPred=-1.96D-04 R= 3.43D-01 Trust test= 3.43D-01 RLast= 4.69D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00244 0.00696 0.01186 0.01733 0.01796 Eigenvalues --- 0.02540 0.02625 0.03880 0.03996 0.04358 Eigenvalues --- 0.04935 0.07727 0.08086 0.09656 0.10364 Eigenvalues --- 0.10808 0.11360 0.12293 0.12360 0.18041 Eigenvalues --- 0.18089 0.20418 0.26265 0.27998 0.28680 Eigenvalues --- 0.30266 0.30499 0.31451 0.32246 0.33473 Eigenvalues --- 0.35696 0.35724 0.35802 0.35858 0.56461 Eigenvalues --- 0.57583 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.01341118D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57796 0.42204 Iteration 1 RMS(Cart)= 0.02382387 RMS(Int)= 0.00027837 Iteration 2 RMS(Cart)= 0.00033141 RMS(Int)= 0.00009883 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77288 -0.00003 -0.00038 -0.00029 -0.00075 2.77213 R2 2.53898 -0.00011 -0.00101 -0.00006 -0.00111 2.53786 R3 2.05426 -0.00002 -0.00005 -0.00002 -0.00007 2.05420 R4 2.53898 -0.00011 -0.00101 -0.00006 -0.00111 2.53786 R5 2.05426 -0.00002 -0.00005 -0.00002 -0.00007 2.05420 R6 2.85605 0.00033 -0.00034 0.00116 0.00085 2.85691 R7 2.05433 0.00001 0.00016 0.00003 0.00020 2.05453 R8 2.90369 0.00060 0.00418 0.00128 0.00555 2.90924 R9 2.07054 -0.00014 -0.00021 -0.00018 -0.00038 2.07015 R10 2.08531 -0.00038 -0.00092 -0.00047 -0.00139 2.08392 R11 2.85605 0.00033 -0.00034 0.00116 0.00085 2.85691 R12 2.08531 -0.00038 -0.00092 -0.00047 -0.00139 2.08392 R13 2.07054 -0.00014 -0.00021 -0.00018 -0.00038 2.07015 R14 2.05433 0.00001 0.00016 0.00003 0.00020 2.05453 A1 2.10504 0.00014 0.00162 0.00042 0.00214 2.10717 A2 2.06975 0.00002 -0.00050 0.00060 0.00005 2.06980 A3 2.10820 -0.00016 -0.00110 -0.00102 -0.00217 2.10604 A4 2.10504 0.00014 0.00162 0.00042 0.00214 2.10717 A5 2.06975 0.00002 -0.00050 0.00060 0.00005 2.06980 A6 2.10820 -0.00016 -0.00110 -0.00102 -0.00217 2.10604 A7 2.09599 0.00000 0.00578 0.00021 0.00621 2.10220 A8 2.11059 -0.00017 -0.00138 -0.00140 -0.00289 2.10770 A9 2.07433 0.00018 -0.00421 0.00121 -0.00310 2.07123 A10 1.94566 0.00000 0.00828 0.00029 0.00898 1.95463 A11 1.93860 -0.00002 -0.00478 0.00092 -0.00400 1.93460 A12 1.89409 -0.00016 -0.00056 -0.00285 -0.00348 1.89061 A13 1.92003 0.00026 -0.00249 0.00224 -0.00043 1.91960 A14 1.91228 -0.00012 0.00144 -0.00156 -0.00016 1.91212 A15 1.85047 0.00004 -0.00244 0.00088 -0.00151 1.84896 A16 1.94566 0.00000 0.00828 0.00029 0.00898 1.95463 A17 1.91228 -0.00012 0.00144 -0.00156 -0.00016 1.91212 A18 1.92003 0.00026 -0.00249 0.00224 -0.00043 1.91960 A19 1.89409 -0.00016 -0.00056 -0.00285 -0.00348 1.89061 A20 1.93860 -0.00002 -0.00478 0.00092 -0.00400 1.93460 A21 1.85047 0.00004 -0.00244 0.00088 -0.00151 1.84896 A22 2.09599 0.00000 0.00578 0.00021 0.00621 2.10220 A23 2.11059 -0.00017 -0.00138 -0.00140 -0.00289 2.10770 A24 2.07433 0.00018 -0.00421 0.00121 -0.00310 2.07123 D1 -0.25502 0.00007 0.01555 0.00110 0.01661 -0.23841 D2 2.90753 0.00002 0.01446 0.00109 0.01553 2.92306 D3 2.90753 0.00002 0.01446 0.00108 0.01553 2.92306 D4 -0.21311 -0.00003 0.01337 0.00107 0.01445 -0.19866 D5 -0.03478 0.00003 0.00156 -0.00017 0.00140 -0.03338 D6 -3.10308 -0.00007 -0.00150 -0.00064 -0.00210 -3.10518 D7 3.08540 0.00008 0.00268 -0.00013 0.00253 3.08792 D8 0.01710 -0.00002 -0.00038 -0.00060 -0.00097 0.01613 D9 -0.03478 0.00003 0.00156 -0.00017 0.00140 -0.03338 D10 -3.10308 -0.00007 -0.00150 -0.00064 -0.00210 -3.10518 D11 3.08540 0.00008 0.00268 -0.00013 0.00253 3.08792 D12 0.01710 -0.00002 -0.00038 -0.00060 -0.00097 0.01613 D13 0.55392 -0.00031 -0.03254 -0.00164 -0.03412 0.51980 D14 2.70192 0.00002 -0.03332 0.00211 -0.03113 2.67078 D15 -1.55365 -0.00005 -0.03923 0.00200 -0.03724 -1.59089 D16 -2.65945 -0.00022 -0.02944 -0.00129 -0.03070 -2.69015 D17 -0.51146 0.00010 -0.03022 0.00247 -0.02771 -0.53916 D18 1.51616 0.00003 -0.03614 0.00235 -0.03381 1.48235 D19 -0.77871 0.00045 0.04670 0.00260 0.04931 -0.72941 D20 1.31817 0.00017 0.05239 -0.00181 0.05061 1.36878 D21 -2.93728 0.00029 0.04885 -0.00038 0.04844 -2.88884 D22 -2.93728 0.00029 0.04885 -0.00038 0.04844 -2.88884 D23 -0.84039 0.00001 0.05454 -0.00479 0.04974 -0.79065 D24 1.18735 0.00013 0.05099 -0.00336 0.04758 1.23492 D25 1.31817 0.00017 0.05239 -0.00181 0.05061 1.36878 D26 -2.86812 -0.00011 0.05808 -0.00623 0.05191 -2.81621 D27 -0.84039 0.00001 0.05454 -0.00479 0.04974 -0.79065 D28 0.55392 -0.00031 -0.03254 -0.00164 -0.03412 0.51980 D29 -2.65945 -0.00022 -0.02944 -0.00129 -0.03070 -2.69015 D30 -1.55365 -0.00005 -0.03923 0.00200 -0.03724 -1.59089 D31 1.51616 0.00003 -0.03614 0.00235 -0.03381 1.48235 D32 2.70192 0.00002 -0.03332 0.00211 -0.03113 2.67078 D33 -0.51146 0.00010 -0.03022 0.00246 -0.02771 -0.53916 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.079709 0.001800 NO RMS Displacement 0.023799 0.001200 NO Predicted change in Energy=-5.416055D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252058 0.724056 0.117164 2 6 0 1.252058 -0.724057 -0.117165 3 6 0 0.105871 -1.423471 -0.091272 4 6 0 -1.203735 -0.736701 0.223134 5 6 0 -1.203734 0.736701 -0.223134 6 6 0 0.105872 1.423471 0.091271 7 1 0 2.201833 1.222460 0.293697 8 1 0 2.201832 -1.222461 -0.293699 9 1 0 0.109030 -2.501605 -0.231412 10 1 0 -2.043147 -1.267815 -0.238793 11 1 0 -1.372048 0.792735 -1.311535 12 1 0 0.109032 2.501605 0.231412 13 1 0 -2.043146 1.267817 0.238793 14 1 0 -1.372048 -0.792734 1.311536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466950 0.000000 3 C 2.443167 1.342980 0.000000 4 C 2.859364 2.479290 1.511810 0.000000 5 C 2.479290 2.859364 2.529585 1.539503 0.000000 6 C 1.342980 2.443167 2.852788 2.529585 1.511810 7 H 1.087034 2.204497 3.397383 3.929527 3.478644 8 H 2.204497 1.087034 2.115286 3.478644 3.929527 9 H 3.439899 2.116422 1.087208 2.246075 3.494288 10 H 3.866863 3.341981 2.159691 1.095478 2.173234 11 H 2.988617 3.257777 2.929992 2.173180 1.102763 12 H 2.116422 3.439899 3.938319 3.494288 2.246075 13 H 3.341981 3.866863 3.459804 2.173234 1.095478 14 H 3.257777 2.988617 2.133059 1.102763 2.173180 6 7 8 9 10 6 C 0.000000 7 H 2.115286 0.000000 8 H 3.397383 2.514492 0.000000 9 H 3.938319 4.303977 2.453550 0.000000 10 H 3.459804 4.950239 4.245576 2.480757 0.000000 11 H 2.133059 3.941327 4.227248 3.770004 2.418060 12 H 1.087208 2.453550 4.303977 5.024571 4.365947 13 H 2.159691 4.245576 4.950239 4.365947 2.580217 14 H 2.929992 4.227248 3.941327 2.737612 1.754877 11 12 13 14 11 H 0.000000 12 H 2.737612 0.000000 13 H 1.754877 2.480757 0.000000 14 H 3.064998 3.770004 2.418060 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 -1.260202 -0.726172 0.103244 2 6 0 -1.260202 0.726172 -0.103244 3 6 0 -0.114015 1.424961 -0.063929 4 6 0 1.195591 0.732282 0.237235 5 6 0 1.195591 -0.732282 -0.237235 6 6 0 -0.114015 -1.424961 0.063929 7 1 0 -2.209976 -1.227873 0.270177 8 1 0 -2.209976 1.227873 -0.270177 9 1 0 -0.117175 2.505586 -0.183348 10 1 0 2.035002 1.272166 -0.214412 11 1 0 1.363904 -0.767412 -1.326511 12 1 0 -0.117175 -2.505586 0.183348 13 1 0 2.035002 -1.272167 0.214412 14 1 0 1.363904 0.767411 1.326511 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0558556 5.0434780 2.6733153 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6045048321 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= 130 RedAO= T EigKep= 1.35D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_cyclohexadiene_b3lypopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001742 0.000000 0.000000 Ang= 0.20 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=37451866. 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) = -233.430961381 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0101 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 0.000001985 0.000010556 -0.000000711 2 6 0.000001985 -0.000010556 0.000000712 3 6 -0.000040660 0.000004844 -0.000086408 4 6 0.000069907 0.000097532 0.000128014 5 6 0.000069905 -0.000097530 -0.000128014 6 6 -0.000040659 -0.000004846 0.000086406 7 1 0.000003095 -0.000003270 -0.000003328 8 1 0.000003095 0.000003271 0.000003328 9 1 -0.000010441 -0.000001824 -0.000001116 10 1 -0.000009165 0.000013528 0.000018444 11 1 -0.000014720 0.000015184 -0.000024209 12 1 -0.000010442 0.000001823 0.000001117 13 1 -0.000009165 -0.000013529 -0.000018444 14 1 -0.000014720 -0.000015185 0.000024209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128014 RMS 0.000044631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069593 RMS 0.000020427 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= -4.41D-05 DEPred=-5.42D-05 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 8.4853D-01 5.7148D-01 Trust test= 8.14D-01 RLast= 1.90D-01 DXMaxT set to 5.71D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00273 0.00696 0.01188 0.01735 0.01796 Eigenvalues --- 0.02540 0.02626 0.03880 0.04059 0.04358 Eigenvalues --- 0.05042 0.07718 0.08087 0.09678 0.10368 Eigenvalues --- 0.10803 0.11362 0.12294 0.12365 0.18069 Eigenvalues --- 0.18090 0.20457 0.26298 0.28003 0.28691 Eigenvalues --- 0.30267 0.30503 0.31453 0.32261 0.33501 Eigenvalues --- 0.35696 0.35723 0.35803 0.35858 0.56476 Eigenvalues --- 0.57587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.76836859D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88240 0.12115 -0.00356 Iteration 1 RMS(Cart)= 0.00305357 RMS(Int)= 0.00000982 Iteration 2 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000879 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77213 0.00000 0.00009 -0.00001 0.00007 2.77220 R2 2.53786 0.00000 0.00014 -0.00002 0.00012 2.53798 R3 2.05420 0.00000 0.00001 0.00000 0.00001 2.05420 R4 2.53786 0.00000 0.00014 -0.00002 0.00012 2.53798 R5 2.05420 0.00000 0.00001 0.00000 0.00001 2.05420 R6 2.85691 -0.00002 -0.00010 0.00009 -0.00001 2.85690 R7 2.05453 0.00000 -0.00002 0.00001 -0.00002 2.05451 R8 2.90924 -0.00006 -0.00069 0.00002 -0.00066 2.90858 R9 2.07015 -0.00001 0.00005 -0.00007 -0.00002 2.07013 R10 2.08392 0.00003 0.00017 -0.00009 0.00008 2.08400 R11 2.85691 -0.00002 -0.00010 0.00009 -0.00001 2.85690 R12 2.08392 0.00003 0.00017 -0.00009 0.00008 2.08400 R13 2.07015 -0.00001 0.00005 -0.00007 -0.00002 2.07013 R14 2.05453 0.00000 -0.00002 0.00001 -0.00002 2.05451 A1 2.10717 -0.00001 -0.00026 0.00000 -0.00026 2.10692 A2 2.06980 0.00000 0.00000 0.00006 0.00005 2.06986 A3 2.10604 0.00001 0.00026 -0.00006 0.00020 2.10624 A4 2.10717 -0.00001 -0.00026 0.00000 -0.00026 2.10692 A5 2.06980 0.00000 0.00000 0.00006 0.00005 2.06986 A6 2.10604 0.00001 0.00026 -0.00006 0.00020 2.10624 A7 2.10220 0.00000 -0.00078 -0.00002 -0.00078 2.10142 A8 2.10770 0.00001 0.00035 -0.00008 0.00026 2.10797 A9 2.07123 -0.00001 0.00040 0.00011 0.00050 2.07173 A10 1.95463 -0.00001 -0.00113 -0.00006 -0.00115 1.95348 A11 1.93460 -0.00001 0.00051 -0.00020 0.00030 1.93490 A12 1.89061 0.00002 0.00041 0.00007 0.00048 1.89109 A13 1.91960 -0.00002 0.00007 0.00009 0.00014 1.91975 A14 1.91212 0.00003 0.00001 0.00014 0.00014 1.91226 A15 1.84896 -0.00001 0.00020 -0.00003 0.00017 1.84913 A16 1.95463 -0.00001 -0.00113 -0.00006 -0.00115 1.95348 A17 1.91212 0.00003 0.00001 0.00014 0.00014 1.91226 A18 1.91960 -0.00002 0.00007 0.00009 0.00014 1.91975 A19 1.89061 0.00002 0.00041 0.00007 0.00048 1.89109 A20 1.93460 -0.00001 0.00051 -0.00020 0.00030 1.93490 A21 1.84896 -0.00001 0.00020 -0.00003 0.00017 1.84913 A22 2.10220 0.00000 -0.00078 -0.00002 -0.00078 2.10142 A23 2.10770 0.00001 0.00035 -0.00008 0.00026 2.10797 A24 2.07123 -0.00001 0.00040 0.00011 0.00050 2.07173 D1 -0.23841 -0.00002 -0.00208 -0.00021 -0.00230 -0.24071 D2 2.92306 -0.00001 -0.00195 -0.00026 -0.00222 2.92084 D3 2.92306 -0.00001 -0.00195 -0.00026 -0.00222 2.92084 D4 -0.19866 0.00000 -0.00181 -0.00032 -0.00213 -0.20079 D5 -0.03338 0.00000 -0.00018 0.00009 -0.00009 -0.03347 D6 -3.10518 0.00001 0.00026 -0.00011 0.00016 -3.10502 D7 3.08792 -0.00001 -0.00032 0.00015 -0.00018 3.08775 D8 0.01613 0.00000 0.00012 -0.00005 0.00007 0.01619 D9 -0.03338 0.00000 -0.00018 0.00009 -0.00009 -0.03347 D10 -3.10518 0.00001 0.00026 -0.00011 0.00016 -3.10502 D11 3.08792 -0.00001 -0.00032 0.00015 -0.00018 3.08775 D12 0.01613 0.00000 0.00012 -0.00005 0.00007 0.01619 D13 0.51980 0.00005 0.00429 0.00012 0.00442 0.52421 D14 2.67078 0.00001 0.00394 0.00004 0.00399 2.67478 D15 -1.59089 0.00000 0.00471 -0.00007 0.00464 -1.58624 D16 -2.69015 0.00004 0.00386 0.00031 0.00417 -2.68598 D17 -0.53916 -0.00001 0.00351 0.00023 0.00375 -0.53542 D18 1.48235 -0.00001 0.00428 0.00012 0.00440 1.48675 D19 -0.72941 -0.00007 -0.00619 -0.00021 -0.00640 -0.73581 D20 1.36878 -0.00003 -0.00639 -0.00006 -0.00645 1.36233 D21 -2.88884 -0.00004 -0.00611 0.00003 -0.00608 -2.89492 D22 -2.88884 -0.00004 -0.00611 0.00003 -0.00608 -2.89492 D23 -0.79065 0.00000 -0.00631 0.00018 -0.00613 -0.79677 D24 1.23492 -0.00001 -0.00602 0.00027 -0.00576 1.22917 D25 1.36878 -0.00003 -0.00639 -0.00006 -0.00645 1.36233 D26 -2.81621 0.00002 -0.00659 0.00009 -0.00650 -2.82271 D27 -0.79065 0.00000 -0.00631 0.00018 -0.00613 -0.79677 D28 0.51980 0.00005 0.00429 0.00012 0.00442 0.52421 D29 -2.69015 0.00004 0.00386 0.00031 0.00417 -2.68598 D30 -1.59089 0.00000 0.00471 -0.00007 0.00464 -1.58624 D31 1.48235 -0.00001 0.00428 0.00012 0.00440 1.48675 D32 2.67078 0.00001 0.00394 0.00004 0.00399 2.67478 D33 -0.53916 -0.00001 0.00351 0.00023 0.00375 -0.53542 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.010302 0.001800 NO RMS Displacement 0.003055 0.001200 NO Predicted change in Energy=-9.803026D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251530 0.723857 0.118504 2 6 0 1.251530 -0.723858 -0.118505 3 6 0 0.105272 -1.423274 -0.092531 4 6 0 -1.203330 -0.735985 0.224890 5 6 0 -1.203330 0.735986 -0.224890 6 6 0 0.105273 1.423273 0.092531 7 1 0 2.201179 1.221822 0.296961 8 1 0 2.201178 -1.221824 -0.296963 9 1 0 0.107922 -2.501166 -0.234459 10 1 0 -2.044402 -1.267650 -0.233342 11 1 0 -1.368309 0.789349 -1.313980 12 1 0 0.107923 2.501166 0.234458 13 1 0 -2.044401 1.267652 0.233342 14 1 0 -1.368309 -0.789348 1.313980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466988 0.000000 3 C 2.443075 1.343043 0.000000 4 C 2.858111 2.478791 1.511807 0.000000 5 C 2.478791 2.858111 2.528311 1.539156 0.000000 6 C 1.343043 2.443075 2.852556 2.528311 1.511807 7 H 1.087037 2.204567 3.397214 3.927962 3.478368 8 H 2.204567 1.087037 2.115466 3.478368 3.927962 9 H 3.439941 2.116626 1.087199 2.246385 3.492652 10 H 3.866919 3.342464 2.159894 1.095466 2.173023 11 H 2.986613 3.253077 2.925590 2.173012 1.102806 12 H 2.116626 3.439941 3.938039 3.492652 2.246385 13 H 3.342464 3.866919 3.459532 2.173023 1.095466 14 H 3.253077 2.986613 2.133442 1.102806 2.173012 6 7 8 9 10 6 C 0.000000 7 H 2.115466 0.000000 8 H 3.397214 2.514786 0.000000 9 H 3.938039 4.304041 2.454047 0.000000 10 H 3.459532 4.950116 4.246304 2.480737 0.000000 11 H 2.133442 3.939976 4.221419 3.764586 2.419943 12 H 1.087199 2.454047 4.304041 5.024261 4.365239 13 H 2.159894 4.246304 4.950116 4.365239 2.577896 14 H 2.925590 4.221419 3.939976 2.739934 1.755015 11 12 13 14 11 H 0.000000 12 H 2.739934 0.000000 13 H 1.755015 2.480737 0.000000 14 H 3.065690 3.764586 2.419943 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 -1.259838 -0.726067 0.104113 2 6 0 -1.259838 0.726067 -0.104113 3 6 0 -0.113580 1.424830 -0.064262 4 6 0 1.195022 0.731376 0.239455 5 6 0 1.195022 -0.731376 -0.239455 6 6 0 -0.113580 -1.424830 0.064262 7 1 0 -2.209486 -1.227477 0.272651 8 1 0 -2.209486 1.227477 -0.272651 9 1 0 -0.116230 2.505327 -0.184766 10 1 0 2.036093 1.272033 -0.208134 11 1 0 1.360001 -0.763112 -1.329389 12 1 0 -0.116230 -2.505327 0.184766 13 1 0 2.036093 -1.272033 0.208134 14 1 0 1.360001 0.763112 1.329389 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0567866 5.0449685 2.6752555 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6312270051 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= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_cyclohexadiene_b3lypopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000217 0.000000 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=37451866. 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) = -233.430962490 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0101 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 -0.000000216 0.000001652 -0.000001386 2 6 -0.000000216 -0.000001652 0.000001386 3 6 -0.000001435 0.000000808 -0.000005086 4 6 0.000003535 0.000007955 0.000007676 5 6 0.000003535 -0.000007955 -0.000007676 6 6 -0.000001435 -0.000000808 0.000005086 7 1 0.000000143 0.000000221 -0.000001514 8 1 0.000000143 -0.000000221 0.000001514 9 1 -0.000000427 -0.000000283 0.000001903 10 1 -0.000001881 0.000000050 0.000002562 11 1 0.000000282 -0.000000727 -0.000003135 12 1 -0.000000427 0.000000283 -0.000001903 13 1 -0.000001881 -0.000000050 -0.000002562 14 1 0.000000282 0.000000727 0.000003135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007955 RMS 0.000003045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005160 RMS 0.000001393 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= -1.11D-06 DEPred=-9.80D-07 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 9.6111D-01 7.2872D-02 Trust test= 1.13D+00 RLast= 2.43D-02 DXMaxT set to 5.71D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00252 0.00696 0.01191 0.01735 0.01796 Eigenvalues --- 0.02540 0.02626 0.03880 0.04073 0.04358 Eigenvalues --- 0.05075 0.07705 0.08087 0.09681 0.10368 Eigenvalues --- 0.10793 0.11362 0.12294 0.12365 0.18070 Eigenvalues --- 0.18090 0.20452 0.26259 0.28002 0.28671 Eigenvalues --- 0.30267 0.30496 0.31453 0.32273 0.33507 Eigenvalues --- 0.35696 0.35723 0.35803 0.35858 0.56475 Eigenvalues --- 0.57584 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05480 -0.05339 0.00143 -0.00283 Iteration 1 RMS(Cart)= 0.00029406 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77220 0.00000 0.00001 0.00000 0.00001 2.77221 R2 2.53798 0.00000 0.00001 0.00000 0.00001 2.53799 R3 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R4 2.53798 0.00000 0.00001 0.00000 0.00001 2.53799 R5 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R6 2.85690 0.00000 0.00000 0.00000 0.00001 2.85691 R7 2.05451 0.00000 0.00000 0.00000 0.00000 2.05451 R8 2.90858 -0.00001 -0.00006 -0.00001 -0.00006 2.90852 R9 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R10 2.08400 0.00000 0.00001 0.00000 0.00001 2.08401 R11 2.85690 0.00000 0.00000 0.00000 0.00001 2.85691 R12 2.08400 0.00000 0.00001 0.00000 0.00001 2.08401 R13 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R14 2.05451 0.00000 0.00000 0.00000 0.00000 2.05451 A1 2.10692 0.00000 -0.00002 0.00000 -0.00002 2.10689 A2 2.06986 0.00000 0.00001 0.00000 0.00001 2.06986 A3 2.10624 0.00000 0.00002 0.00000 0.00002 2.10626 A4 2.10692 0.00000 -0.00002 0.00000 -0.00002 2.10689 A5 2.06986 0.00000 0.00001 0.00000 0.00001 2.06986 A6 2.10624 0.00000 0.00002 0.00000 0.00002 2.10626 A7 2.10142 0.00000 -0.00007 0.00000 -0.00007 2.10135 A8 2.10797 0.00000 0.00002 0.00000 0.00002 2.10799 A9 2.07173 0.00000 0.00005 0.00000 0.00005 2.07177 A10 1.95348 0.00000 -0.00011 0.00000 -0.00011 1.95337 A11 1.93490 0.00000 0.00004 0.00000 0.00004 1.93494 A12 1.89109 0.00000 0.00002 0.00000 0.00002 1.89111 A13 1.91975 0.00000 0.00002 0.00000 0.00003 1.91977 A14 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A15 1.84913 0.00000 0.00002 0.00000 0.00003 1.84915 A16 1.95348 0.00000 -0.00011 0.00000 -0.00011 1.95337 A17 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A18 1.91975 0.00000 0.00002 0.00000 0.00003 1.91977 A19 1.89109 0.00000 0.00002 0.00000 0.00002 1.89111 A20 1.93490 0.00000 0.00004 0.00000 0.00004 1.93494 A21 1.84913 0.00000 0.00002 0.00000 0.00003 1.84915 A22 2.10142 0.00000 -0.00007 0.00000 -0.00007 2.10135 A23 2.10797 0.00000 0.00002 0.00000 0.00002 2.10799 A24 2.07173 0.00000 0.00005 0.00000 0.00005 2.07177 D1 -0.24071 0.00000 -0.00021 0.00001 -0.00019 -0.24091 D2 2.92084 0.00000 -0.00020 0.00001 -0.00019 2.92065 D3 2.92084 0.00000 -0.00020 0.00001 -0.00019 2.92065 D4 -0.20079 0.00000 -0.00019 0.00000 -0.00018 -0.20097 D5 -0.03347 0.00000 -0.00001 -0.00001 -0.00002 -0.03349 D6 -3.10502 0.00000 0.00002 -0.00001 0.00001 -3.10501 D7 3.08775 0.00000 -0.00002 0.00000 -0.00003 3.08772 D8 0.01619 0.00000 0.00000 0.00000 0.00000 0.01620 D9 -0.03347 0.00000 -0.00001 -0.00001 -0.00002 -0.03349 D10 -3.10502 0.00000 0.00002 -0.00001 0.00001 -3.10501 D11 3.08775 0.00000 -0.00002 0.00000 -0.00003 3.08772 D12 0.01619 0.00000 0.00000 0.00000 0.00000 0.01620 D13 0.52421 0.00000 0.00041 0.00000 0.00042 0.52463 D14 2.67478 0.00000 0.00040 0.00000 0.00040 2.67518 D15 -1.58624 0.00000 0.00047 0.00000 0.00047 -1.58577 D16 -2.68598 0.00000 0.00038 0.00000 0.00039 -2.68560 D17 -0.53542 0.00000 0.00037 0.00000 0.00037 -0.53504 D18 1.48675 0.00000 0.00044 0.00000 0.00044 1.48719 D19 -0.73581 0.00000 -0.00060 0.00000 -0.00059 -0.73641 D20 1.36233 0.00000 -0.00063 0.00000 -0.00063 1.36170 D21 -2.89492 0.00000 -0.00059 0.00000 -0.00059 -2.89551 D22 -2.89492 0.00000 -0.00059 0.00000 -0.00059 -2.89551 D23 -0.79677 0.00000 -0.00063 0.00000 -0.00063 -0.79740 D24 1.22917 0.00000 -0.00059 0.00001 -0.00059 1.22858 D25 1.36233 0.00000 -0.00063 0.00000 -0.00063 1.36170 D26 -2.82271 0.00000 -0.00067 0.00000 -0.00068 -2.82339 D27 -0.79677 0.00000 -0.00063 0.00000 -0.00063 -0.79740 D28 0.52421 0.00000 0.00041 0.00000 0.00042 0.52463 D29 -2.68598 0.00000 0.00038 0.00000 0.00039 -2.68560 D30 -1.58624 0.00000 0.00047 0.00000 0.00047 -1.58577 D31 1.48675 0.00000 0.00044 0.00000 0.00044 1.48719 D32 2.67478 0.00000 0.00040 0.00000 0.00040 2.67518 D33 -0.53542 0.00000 0.00037 0.00000 0.00037 -0.53504 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000995 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-7.440911D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.467 -DE/DX = 0.0 ! ! R2 R(1,6) 1.343 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(2,3) 1.343 -DE/DX = 0.0 ! ! R5 R(2,8) 1.087 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5118 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0872 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5392 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0955 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1028 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5118 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1028 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0955 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7174 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.594 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.6786 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7174 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.594 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.6786 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4025 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.7776 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.7012 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9263 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.8616 -DE/DX = 0.0 ! ! A12 A(3,4,14) 108.3514 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.9933 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.5645 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9473 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9263 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.5645 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.9933 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.3514 -DE/DX = 0.0 ! ! A20 A(6,5,13) 110.8616 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9473 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4025 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.7776 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.7012 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -13.7919 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.3519 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 167.3519 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -11.5044 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.9175 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -177.9045 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 176.9148 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.9278 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9175 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -177.9045 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 176.9148 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.9278 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 30.0353 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 153.2536 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -90.885 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -153.8953 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -30.6771 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 85.1844 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -42.1589 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 78.0558 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -165.8665 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -165.8665 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -45.6518 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 70.426 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 78.0558 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -161.7295 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) -45.6518 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 30.0353 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -153.8953 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -90.885 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 85.1844 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 153.2536 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -30.6771 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251530 0.723857 0.118504 2 6 0 1.251530 -0.723858 -0.118505 3 6 0 0.105272 -1.423274 -0.092531 4 6 0 -1.203330 -0.735985 0.224890 5 6 0 -1.203330 0.735986 -0.224890 6 6 0 0.105273 1.423273 0.092531 7 1 0 2.201179 1.221822 0.296961 8 1 0 2.201178 -1.221824 -0.296963 9 1 0 0.107922 -2.501166 -0.234459 10 1 0 -2.044402 -1.267650 -0.233342 11 1 0 -1.368309 0.789349 -1.313980 12 1 0 0.107923 2.501166 0.234458 13 1 0 -2.044401 1.267652 0.233342 14 1 0 -1.368309 -0.789348 1.313980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466988 0.000000 3 C 2.443075 1.343043 0.000000 4 C 2.858111 2.478791 1.511807 0.000000 5 C 2.478791 2.858111 2.528311 1.539156 0.000000 6 C 1.343043 2.443075 2.852556 2.528311 1.511807 7 H 1.087037 2.204567 3.397214 3.927962 3.478368 8 H 2.204567 1.087037 2.115466 3.478368 3.927962 9 H 3.439941 2.116626 1.087199 2.246385 3.492652 10 H 3.866919 3.342464 2.159894 1.095466 2.173023 11 H 2.986613 3.253077 2.925590 2.173012 1.102806 12 H 2.116626 3.439941 3.938039 3.492652 2.246385 13 H 3.342464 3.866919 3.459532 2.173023 1.095466 14 H 3.253077 2.986613 2.133442 1.102806 2.173012 6 7 8 9 10 6 C 0.000000 7 H 2.115466 0.000000 8 H 3.397214 2.514786 0.000000 9 H 3.938039 4.304041 2.454047 0.000000 10 H 3.459532 4.950116 4.246304 2.480737 0.000000 11 H 2.133442 3.939976 4.221419 3.764586 2.419943 12 H 1.087199 2.454047 4.304041 5.024261 4.365239 13 H 2.159894 4.246304 4.950116 4.365239 2.577896 14 H 2.925590 4.221419 3.939976 2.739934 1.755015 11 12 13 14 11 H 0.000000 12 H 2.739934 0.000000 13 H 1.755015 2.480737 0.000000 14 H 3.065690 3.764586 2.419943 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 -1.259838 -0.726067 0.104113 2 6 0 -1.259838 0.726067 -0.104113 3 6 0 -0.113580 1.424830 -0.064262 4 6 0 1.195022 0.731376 0.239455 5 6 0 1.195022 -0.731376 -0.239455 6 6 0 -0.113580 -1.424830 0.064262 7 1 0 -2.209486 -1.227477 0.272651 8 1 0 -2.209486 1.227477 -0.272651 9 1 0 -0.116230 2.505327 -0.184766 10 1 0 2.036093 1.272033 -0.208134 11 1 0 1.360001 -0.763112 -1.329389 12 1 0 -0.116230 -2.505327 0.184766 13 1 0 2.036093 -1.272033 0.208134 14 1 0 1.360001 0.763112 1.329389 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0567866 5.0449685 2.6752555 ********************************************************************** 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) (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 -- -10.18522 -10.18501 -10.18152 -10.18152 -10.17888 Alpha occ. eigenvalues -- -10.17857 -0.83076 -0.73502 -0.73463 -0.61266 Alpha occ. eigenvalues -- -0.58213 -0.49984 -0.48211 -0.43683 -0.41469 Alpha occ. eigenvalues -- -0.40891 -0.38549 -0.36433 -0.32782 -0.31277 Alpha occ. eigenvalues -- -0.29979 -0.20597 Alpha virt. eigenvalues -- -0.01786 0.08652 0.09781 0.13999 0.14110 Alpha virt. eigenvalues -- 0.15356 0.16850 0.17366 0.19481 0.21192 Alpha virt. eigenvalues -- 0.23339 0.25561 0.26911 0.34027 0.40653 Alpha virt. eigenvalues -- 0.47911 0.48110 0.52931 0.55092 0.57775 Alpha virt. eigenvalues -- 0.58454 0.59690 0.60724 0.63625 0.63947 Alpha virt. eigenvalues -- 0.64085 0.65977 0.71861 0.72743 0.76035 Alpha virt. eigenvalues -- 0.81955 0.83004 0.83472 0.84809 0.85553 Alpha virt. eigenvalues -- 0.89224 0.89380 0.92911 0.92919 0.96013 Alpha virt. eigenvalues -- 1.05037 1.05046 1.06345 1.16376 1.24378 Alpha virt. eigenvalues -- 1.31173 1.33495 1.37061 1.40890 1.43130 Alpha virt. eigenvalues -- 1.48120 1.52343 1.65274 1.69651 1.77012 Alpha virt. eigenvalues -- 1.80182 1.83314 1.86671 1.87797 1.88016 Alpha virt. eigenvalues -- 1.90212 1.95493 1.99589 2.02493 2.03022 Alpha virt. eigenvalues -- 2.09180 2.12281 2.17141 2.18193 2.24933 Alpha virt. eigenvalues -- 2.32218 2.33290 2.34749 2.37994 2.39129 Alpha virt. eigenvalues -- 2.44510 2.45563 2.46530 2.47869 2.49270 Alpha virt. eigenvalues -- 2.53062 2.56228 2.59541 2.63504 2.66717 Alpha virt. eigenvalues -- 2.67307 2.70335 2.81984 2.83174 2.88520 Alpha virt. eigenvalues -- 2.89207 3.01492 3.02784 3.25003 3.26117 Alpha virt. eigenvalues -- 3.27035 3.27710 3.31624 3.43024 3.48083 Alpha virt. eigenvalues -- 3.52695 3.76957 4.15469 4.22624 4.31367 Alpha virt. eigenvalues -- 4.51365 4.52838 4.76391 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18522 -10.18501 -10.18152 -10.18152 -10.17888 1 1 C 1S 0.00106 -0.00178 0.10966 -0.09824 0.69328 2 2S -0.00012 -0.00019 0.00496 -0.00455 0.03441 3 2PX -0.00011 0.00000 -0.00020 0.00022 0.00005 4 2PY 0.00000 -0.00005 0.00004 -0.00020 -0.00010 5 2PZ 0.00000 -0.00005 0.00002 0.00000 0.00001 6 3S 0.00044 0.00227 0.00272 -0.00313 -0.00821 7 3PX 0.00018 0.00094 0.00175 -0.00205 -0.00142 8 3PY -0.00038 0.00157 -0.00029 0.00026 0.00070 9 3PZ 0.00001 -0.00015 -0.00025 0.00019 0.00017 10 4XX -0.00003 -0.00004 -0.00124 0.00114 -0.00641 11 4YY 0.00001 -0.00001 -0.00125 0.00112 -0.00677 12 4ZZ -0.00012 -0.00004 -0.00120 0.00104 -0.00675 13 4XY -0.00005 0.00000 0.00006 0.00002 -0.00001 14 4XZ -0.00001 0.00003 0.00001 0.00001 -0.00006 15 4YZ -0.00001 0.00002 0.00001 -0.00001 0.00002 16 2 C 1S 0.00106 0.00178 0.10966 0.09824 0.69328 17 2S -0.00012 0.00019 0.00496 0.00455 0.03441 18 2PX -0.00011 0.00000 -0.00020 -0.00022 0.00005 19 2PY 0.00000 -0.00005 -0.00004 -0.00020 0.00010 20 2PZ 0.00000 -0.00005 -0.00002 0.00000 -0.00001 21 3S 0.00044 -0.00227 0.00272 0.00313 -0.00821 22 3PX 0.00018 -0.00094 0.00175 0.00205 -0.00142 23 3PY 0.00038 0.00157 0.00029 0.00026 -0.00070 24 3PZ -0.00001 -0.00015 0.00025 0.00019 -0.00017 25 4XX -0.00003 0.00004 -0.00124 -0.00114 -0.00641 26 4YY 0.00001 0.00001 -0.00125 -0.00112 -0.00677 27 4ZZ -0.00012 0.00004 -0.00120 -0.00104 -0.00675 28 4XY 0.00005 0.00000 -0.00006 0.00002 0.00001 29 4XZ 0.00001 0.00003 -0.00001 0.00001 0.00006 30 4YZ -0.00001 -0.00002 0.00001 0.00001 0.00002 31 3 C 1S 0.02236 0.02444 0.69300 0.69464 -0.11002 32 2S 0.00081 0.00111 0.03444 0.03451 -0.00593 33 2PX -0.00013 -0.00006 0.00007 0.00010 0.00021 34 2PY 0.00013 -0.00001 -0.00005 -0.00005 0.00017 35 2PZ -0.00001 -0.00003 0.00002 0.00004 -0.00002 36 3S 0.00324 0.00431 -0.01058 -0.01066 0.00522 37 3PX 0.00207 0.00183 0.00011 0.00001 -0.00117 38 3PY -0.00143 -0.00177 0.00210 0.00177 -0.00163 39 3PZ 0.00037 0.00045 -0.00041 -0.00025 0.00014 40 4XX -0.00050 -0.00046 -0.00637 -0.00646 0.00083 41 4YY -0.00031 -0.00032 -0.00632 -0.00633 0.00081 42 4ZZ -0.00041 -0.00030 -0.00663 -0.00664 0.00092 43 4XY 0.00008 0.00013 0.00012 0.00009 -0.00002 44 4XZ -0.00003 -0.00007 0.00001 0.00004 -0.00002 45 4YZ 0.00005 -0.00005 -0.00003 -0.00004 0.00001 46 4 C 1S 0.70177 0.70187 -0.02247 -0.02458 0.00244 47 2S 0.03526 0.03566 -0.00133 -0.00120 0.00007 48 2PX -0.00003 0.00002 0.00016 0.00008 0.00006 49 2PY 0.00003 -0.00001 0.00005 -0.00014 -0.00001 50 2PZ 0.00006 0.00002 -0.00002 0.00009 -0.00002 51 3S -0.01100 -0.01860 0.00273 0.00301 -0.00068 52 3PX 0.00122 0.00141 -0.00171 -0.00111 0.00020 53 3PY -0.00109 0.00213 -0.00008 0.00050 -0.00005 54 3PZ -0.00016 0.00113 0.00019 -0.00071 0.00019 55 4XX -0.00632 -0.00611 -0.00006 0.00000 0.00003 56 4YY -0.00656 -0.00603 0.00001 0.00004 0.00000 57 4ZZ -0.00621 -0.00599 0.00006 0.00016 -0.00005 58 4XY 0.00012 0.00008 0.00012 0.00009 -0.00004 59 4XZ -0.00004 -0.00007 -0.00005 -0.00004 0.00003 60 4YZ -0.00012 0.00002 0.00005 0.00002 -0.00001 61 5 C 1S 0.70177 -0.70187 -0.02247 0.02458 0.00244 62 2S 0.03526 -0.03566 -0.00133 0.00120 0.00007 63 2PX -0.00003 -0.00002 0.00016 -0.00008 0.00006 64 2PY -0.00003 -0.00001 -0.00005 -0.00014 0.00001 65 2PZ -0.00006 0.00002 0.00002 0.00009 0.00002 66 3S -0.01100 0.01860 0.00273 -0.00301 -0.00068 67 3PX 0.00122 -0.00141 -0.00171 0.00111 0.00020 68 3PY 0.00109 0.00213 0.00008 0.00050 0.00005 69 3PZ 0.00016 0.00113 -0.00019 -0.00071 -0.00019 70 4XX -0.00632 0.00611 -0.00006 0.00000 0.00003 71 4YY -0.00656 0.00603 0.00001 -0.00004 0.00000 72 4ZZ -0.00621 0.00599 0.00006 -0.00016 -0.00005 73 4XY -0.00012 0.00008 -0.00012 0.00009 0.00004 74 4XZ 0.00004 -0.00007 0.00005 -0.00004 -0.00003 75 4YZ -0.00012 -0.00002 0.00005 -0.00002 -0.00001 76 6 C 1S 0.02236 -0.02444 0.69300 -0.69464 -0.11002 77 2S 0.00081 -0.00111 0.03444 -0.03451 -0.00593 78 2PX -0.00013 0.00006 0.00007 -0.00010 0.00021 79 2PY -0.00013 -0.00001 0.00005 -0.00005 -0.00017 80 2PZ 0.00001 -0.00003 -0.00002 0.00004 0.00002 81 3S 0.00324 -0.00431 -0.01058 0.01066 0.00522 82 3PX 0.00207 -0.00183 0.00011 -0.00001 -0.00117 83 3PY 0.00143 -0.00177 -0.00210 0.00177 0.00163 84 3PZ -0.00037 0.00045 0.00041 -0.00025 -0.00014 85 4XX -0.00050 0.00046 -0.00637 0.00646 0.00083 86 4YY -0.00031 0.00032 -0.00632 0.00633 0.00081 87 4ZZ -0.00041 0.00030 -0.00663 0.00664 0.00092 88 4XY -0.00008 0.00013 -0.00012 0.00009 0.00002 89 4XZ 0.00003 -0.00007 -0.00001 0.00004 0.00002 90 4YZ 0.00005 0.00005 -0.00003 0.00004 0.00001 91 7 H 1S -0.00003 0.00007 -0.00004 0.00000 -0.00038 92 2S 0.00014 0.00034 0.00055 -0.00044 0.00104 93 3PX 0.00002 0.00001 0.00004 -0.00005 -0.00012 94 3PY 0.00002 -0.00002 0.00004 0.00000 -0.00010 95 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00002 96 8 H 1S -0.00003 -0.00007 -0.00004 0.00000 -0.00038 97 2S 0.00014 -0.00034 0.00055 0.00044 0.00104 98 3PX 0.00002 -0.00001 0.00004 0.00005 -0.00012 99 3PY -0.00002 -0.00002 -0.00004 0.00000 0.00010 100 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00002 101 9 H 1S -0.00006 -0.00006 -0.00039 -0.00036 0.00008 102 2S 0.00043 0.00021 0.00078 0.00095 0.00018 103 3PX -0.00007 -0.00008 -0.00003 -0.00002 -0.00001 104 3PY -0.00002 0.00002 0.00019 0.00018 -0.00011 105 3PZ 0.00000 -0.00001 -0.00001 -0.00002 0.00000 106 10 H 1S -0.00014 0.00009 0.00004 -0.00009 0.00003 107 2S 0.00162 0.00198 0.00053 -0.00025 0.00014 108 3PX 0.00010 0.00010 -0.00006 -0.00001 -0.00002 109 3PY 0.00008 0.00007 -0.00002 0.00001 0.00000 110 3PZ -0.00010 -0.00014 0.00002 0.00003 -0.00001 111 11 H 1S -0.00011 -0.00016 -0.00022 0.00005 0.00000 112 2S 0.00205 -0.00182 0.00016 -0.00046 -0.00008 113 3PX -0.00004 0.00002 -0.00002 0.00006 0.00004 114 3PY 0.00006 -0.00001 -0.00008 0.00000 0.00001 115 3PZ -0.00014 0.00020 0.00008 -0.00006 0.00001 116 12 H 1S -0.00006 0.00006 -0.00039 0.00036 0.00008 117 2S 0.00043 -0.00021 0.00078 -0.00095 0.00018 118 3PX -0.00007 0.00008 -0.00003 0.00002 -0.00001 119 3PY 0.00002 0.00002 -0.00019 0.00018 0.00011 120 3PZ 0.00000 -0.00001 0.00001 -0.00002 0.00000 121 13 H 1S -0.00014 -0.00009 0.00004 0.00009 0.00003 122 2S 0.00162 -0.00198 0.00053 0.00025 0.00014 123 3PX 0.00010 -0.00010 -0.00006 0.00001 -0.00002 124 3PY -0.00008 0.00007 0.00002 0.00001 0.00000 125 3PZ 0.00010 -0.00014 -0.00002 0.00003 0.00001 126 14 H 1S -0.00011 0.00016 -0.00022 -0.00005 0.00000 127 2S 0.00205 0.00182 0.00016 0.00046 -0.00008 128 3PX -0.00004 -0.00002 -0.00002 -0.00006 0.00004 129 3PY -0.00006 -0.00001 0.00008 0.00000 -0.00001 130 3PZ 0.00014 0.00020 -0.00008 -0.00006 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -10.17857 -0.83076 -0.73502 -0.73463 -0.61266 1 1 C 1S 0.69524 -0.09470 0.10620 0.07334 -0.07828 2 2S 0.03501 0.18109 -0.20721 -0.14553 0.15909 3 2PX 0.00011 0.05532 -0.00143 -0.06514 0.01227 4 2PY 0.00026 0.02096 -0.03864 0.08490 -0.09516 5 2PZ -0.00003 -0.00829 0.00677 -0.00048 0.01581 6 3S -0.01727 0.11478 -0.15146 -0.09214 0.11966 7 3PX -0.00390 0.00573 0.00371 0.00865 -0.02003 8 3PY -0.00315 0.00490 -0.00811 0.01852 -0.02451 9 3PZ 0.00073 -0.00075 0.00139 -0.00188 0.00663 10 4XX -0.00609 0.00052 0.00495 -0.00452 0.00009 11 4YY -0.00602 0.00234 -0.00430 0.00796 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-0.01991 -0.00616 0.02950 93 3PX -0.00021 0.00402 -0.00562 -0.00459 0.00635 94 3PY -0.00009 0.00197 -0.00331 -0.00094 0.00159 95 3PZ 0.00004 -0.00069 0.00105 0.00066 -0.00083 96 8 H 1S 0.00040 0.03835 -0.06483 0.04284 -0.07798 97 2S -0.00026 0.00698 -0.01991 0.00616 -0.02950 98 3PX 0.00021 0.00402 -0.00562 0.00459 -0.00635 99 3PY -0.00009 -0.00197 0.00331 -0.00094 0.00159 100 3PZ 0.00004 0.00069 -0.00105 0.00066 -0.00083 101 9 H 1S -0.00010 0.03794 -0.00670 0.07772 -0.01002 102 2S -0.00030 0.00704 -0.00202 0.02405 -0.00505 103 3PX -0.00001 -0.00010 0.00137 -0.00033 0.00270 104 3PY 0.00008 -0.00454 0.00084 -0.00779 0.00112 105 3PZ -0.00001 0.00049 0.00002 0.00092 0.00037 106 10 H 1S -0.00007 0.04119 0.07401 0.04086 0.09950 107 2S -0.00016 0.00801 0.02066 0.01180 0.04434 108 3PX 0.00003 -0.00376 -0.00526 -0.00352 -0.00622 109 3PY 0.00001 -0.00244 -0.00398 -0.00122 -0.00250 110 3PZ 0.00004 0.00176 0.00274 0.00158 0.00392 111 11 H 1S 0.00009 0.04475 0.06871 -0.03838 -0.09759 112 2S -0.00012 0.00461 0.01845 -0.00821 -0.04134 113 3PX 0.00000 -0.00102 -0.00060 0.00092 0.00104 114 3PY 0.00003 0.00035 0.00062 0.00086 0.00120 115 3PZ -0.00001 0.00497 0.00681 -0.00375 -0.00753 116 12 H 1S 0.00010 0.03794 -0.00670 -0.07772 0.01002 117 2S 0.00030 0.00704 -0.00202 -0.02405 0.00505 118 3PX 0.00001 -0.00010 0.00137 0.00033 -0.00270 119 3PY 0.00008 0.00454 -0.00084 -0.00779 0.00112 120 3PZ -0.00001 -0.00049 -0.00002 0.00092 0.00037 121 13 H 1S 0.00007 0.04119 0.07401 -0.04086 -0.09950 122 2S 0.00016 0.00801 0.02066 -0.01180 -0.04434 123 3PX -0.00003 -0.00376 -0.00526 0.00352 0.00622 124 3PY 0.00001 0.00244 0.00398 -0.00122 -0.00250 125 3PZ 0.00004 -0.00176 -0.00274 0.00158 0.00392 126 14 H 1S -0.00009 0.04475 0.06871 0.03838 0.09759 127 2S 0.00012 0.00461 0.01845 0.00821 0.04134 128 3PX 0.00000 -0.00102 -0.00060 -0.00092 -0.00104 129 3PY 0.00003 -0.00035 -0.00062 0.00086 0.00120 130 3PZ -0.00001 -0.00497 -0.00681 -0.00375 -0.00753 11 12 13 14 15 O O O O O Eigenvalues -- -0.58213 -0.49984 -0.48211 -0.43683 -0.41469 1 1 C 1S 0.05817 -0.00596 0.06294 -0.03002 0.00754 2 2S -0.12047 0.01277 -0.13297 0.06028 -0.01319 3 2PX 0.13305 -0.19248 0.07826 -0.10873 -0.15750 4 2PY -0.14521 -0.10928 0.06709 -0.02065 0.22309 5 2PZ 0.00838 0.02627 -0.00100 0.07435 -0.02831 6 3S -0.10003 0.01628 -0.12162 0.09196 -0.01588 7 3PX 0.04475 -0.06636 0.04379 -0.01906 -0.05924 8 3PY -0.03724 -0.03415 0.02058 -0.00053 0.07948 9 3PZ 0.00130 0.00750 0.00139 0.03243 -0.01110 10 4XX 0.00691 -0.00027 -0.00087 0.00160 -0.00159 11 4YY -0.00377 0.00149 0.00950 -0.00389 0.00403 12 4ZZ 0.00444 0.00011 0.00399 -0.00317 0.00100 13 4XY -0.00565 -0.00291 -0.00732 0.00910 0.00231 14 4XZ 0.00030 0.00016 0.00336 0.00170 -0.00085 15 4YZ 0.00265 -0.00067 -0.00015 0.00076 -0.00087 16 2 C 1S 0.05817 -0.00596 -0.06294 0.03002 0.00754 17 2S -0.12047 0.01277 0.13297 -0.06028 -0.01319 18 2PX 0.13305 -0.19248 -0.07826 0.10873 -0.15750 19 2PY 0.14521 0.10928 0.06709 -0.02065 -0.22309 20 2PZ -0.00838 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-0.00274 61 5 C 1S 0.03859 -0.00466 0.04029 -0.02278 0.00035 62 2S -0.07923 0.01040 -0.08207 0.04811 0.00125 63 2PX -0.09757 0.13675 -0.06807 0.10788 -0.17868 64 2PY -0.08313 -0.07727 -0.02330 -0.09201 -0.16096 65 2PZ 0.00419 -0.00985 0.17104 0.21947 -0.03406 66 3S -0.07442 0.01115 -0.10459 0.06132 0.00495 67 3PX -0.03453 0.05701 -0.02532 0.03914 -0.07137 68 3PY -0.02297 -0.03625 -0.01338 -0.04631 -0.07766 69 3PZ 0.00065 0.00447 0.06710 0.09535 -0.00850 70 4XX 0.00802 -0.00310 0.00512 0.00276 0.00153 71 4YY -0.00062 0.00201 0.00672 -0.00388 -0.00121 72 4ZZ -0.00073 0.00280 -0.00443 -0.00372 -0.00043 73 4XY 0.00497 0.00252 0.00623 -0.00942 0.00384 74 4XZ -0.00308 0.00420 -0.00077 0.00392 -0.00344 75 4YZ -0.00328 -0.00295 0.00230 0.00014 -0.00274 76 6 C 1S -0.10360 -0.00599 -0.05692 0.03472 -0.00312 77 2S 0.21185 0.01273 0.11906 -0.07248 0.00604 78 2PX -0.00110 -0.00279 0.08446 0.03653 0.27020 79 2PY -0.07139 -0.20575 -0.10567 0.03100 -0.04607 80 2PZ 0.00583 0.02111 0.04369 0.07566 -0.05655 81 3S 0.17668 0.02512 0.11794 -0.10031 0.03109 82 3PX 0.00929 -0.00639 0.03573 0.01057 0.08359 83 3PY -0.03433 -0.06802 -0.04010 0.00742 -0.00197 84 3PZ 0.00232 0.00588 0.01957 0.04048 -0.02447 85 4XX -0.00747 0.00312 -0.01030 0.00990 -0.00243 86 4YY -0.00160 -0.00164 0.00562 -0.00331 0.00390 87 4ZZ -0.00842 0.00017 -0.00558 0.00040 0.00057 88 4XY 0.00083 0.00118 0.00273 0.00098 0.00589 89 4XZ -0.00069 -0.00041 0.00313 0.00212 -0.00220 90 4YZ -0.00094 -0.00024 0.00106 0.00516 -0.00250 91 7 H 1S -0.07227 0.12270 -0.11924 0.10405 0.01233 92 2S -0.03484 0.08467 -0.07434 0.08590 0.01209 93 3PX -0.00275 0.00459 -0.00583 0.00364 -0.00290 94 3PY -0.00497 0.00239 -0.00254 0.00258 0.00459 95 3PZ 0.00101 -0.00101 0.00122 0.00037 -0.00064 96 8 H 1S -0.07227 0.12270 0.11924 -0.10405 0.01233 97 2S -0.03484 0.08467 0.07434 -0.08590 0.01209 98 3PX -0.00275 0.00459 0.00583 -0.00364 -0.00290 99 3PY 0.00497 -0.00239 -0.00254 0.00258 -0.00459 100 3PZ -0.00101 0.00101 0.00122 0.00037 0.00064 101 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0.00000 0.00000 0.00000 112 2S -0.00128 -0.00548 -0.00001 -0.00002 -0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 115 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 122 2S -0.00005 0.00015 0.00000 -0.00003 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S -0.00044 -0.00732 0.00000 0.00000 0.00011 127 2S -0.00764 -0.02333 -0.00007 -0.00003 0.00036 128 3PX 0.00003 0.00015 0.00000 0.00000 0.00000 129 3PY 0.00002 0.00008 0.00000 0.00000 0.00000 130 3PZ 0.00006 0.00005 0.00000 0.00000 0.00000 111 112 113 114 115 111 11 H 1S 0.21659 112 2S 0.12031 0.17866 113 3PX 0.00000 0.00000 0.00016 114 3PY 0.00000 0.00000 0.00000 0.00014 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00044 116 12 H 1S 0.00000 0.00020 0.00000 0.00000 0.00000 117 2S 0.00019 0.00215 -0.00001 -0.00002 0.00000 118 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 121 13 H 1S -0.00044 -0.00764 0.00003 0.00002 0.00006 122 2S -0.00732 -0.02333 0.00015 0.00008 0.00005 123 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 124 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 125 3PZ 0.00011 0.00036 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00047 0.00000 0.00000 0.00000 127 2S 0.00047 0.00595 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.22058 117 2S 0.12061 0.17043 118 3PX 0.00000 0.00000 0.00013 119 3PY 0.00000 0.00000 0.00000 0.00053 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 121 13 H 1S -0.00001 -0.00072 0.00000 0.00000 0.00000 122 2S -0.00074 -0.00340 -0.00003 -0.00001 0.00000 123 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 124 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00005 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 13 H 1S 0.21909 122 2S 0.12108 0.17237 123 3PX 0.00000 0.00000 0.00033 124 3PY 0.00000 0.00000 0.00000 0.00021 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 126 14 H 1S -0.00002 -0.00097 0.00000 0.00000 0.00000 127 2S -0.00128 -0.00548 -0.00001 -0.00002 -0.00001 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 126 127 128 129 130 126 14 H 1S 0.21659 127 2S 0.12031 0.17866 128 3PX 0.00000 0.00000 0.00016 129 3PY 0.00000 0.00000 0.00000 0.00014 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00044 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.71040 3 2PX 0.75695 4 2PY 0.73200 5 2PZ 0.57718 6 3S 0.49952 7 3PX 0.18723 8 3PY 0.19215 9 3PZ 0.42850 10 4XX -0.00010 11 4YY -0.00053 12 4ZZ -0.02380 13 4XY 0.01146 14 4XZ 0.00393 15 4YZ 0.00526 16 2 C 1S 1.99188 17 2S 0.71040 18 2PX 0.75695 19 2PY 0.73200 20 2PZ 0.57718 21 3S 0.49952 22 3PX 0.18723 23 3PY 0.19215 24 3PZ 0.42850 25 4XX -0.00010 26 4YY -0.00053 27 4ZZ -0.02380 28 4XY 0.01146 29 4XZ 0.00393 30 4YZ 0.00526 31 3 C 1S 1.99190 32 2S 0.70959 33 2PX 0.74295 34 2PY 0.73437 35 2PZ 0.56587 36 3S 0.52999 37 3PX 0.17819 38 3PY 0.22351 39 3PZ 0.41422 40 4XX 0.00034 41 4YY 0.00057 42 4ZZ -0.02370 43 4XY 0.00980 44 4XZ 0.00650 45 4YZ 0.00204 46 4 C 1S 1.99215 47 2S 0.68507 48 2PX 0.70433 49 2PY 0.69317 50 2PZ 0.70807 51 3S 0.58879 52 3PX 0.28111 53 3PY 0.24065 54 3PZ 0.31500 55 4XX -0.00510 56 4YY -0.00506 57 4ZZ -0.00617 58 4XY 0.00991 59 4XZ 0.00525 60 4YZ 0.00483 61 5 C 1S 1.99215 62 2S 0.68507 63 2PX 0.70433 64 2PY 0.69317 65 2PZ 0.70807 66 3S 0.58879 67 3PX 0.28111 68 3PY 0.24065 69 3PZ 0.31500 70 4XX -0.00510 71 4YY -0.00506 72 4ZZ -0.00617 73 4XY 0.00991 74 4XZ 0.00525 75 4YZ 0.00483 76 6 C 1S 1.99190 77 2S 0.70959 78 2PX 0.74295 79 2PY 0.73437 80 2PZ 0.56587 81 3S 0.52999 82 3PX 0.17819 83 3PY 0.22351 84 3PZ 0.41422 85 4XX 0.00034 86 4YY 0.00057 87 4ZZ -0.02370 88 4XY 0.00980 89 4XZ 0.00650 90 4YZ 0.00204 91 7 H 1S 0.53831 92 2S 0.37027 93 3PX 0.00665 94 3PY 0.00331 95 3PZ 0.00293 96 8 H 1S 0.53831 97 2S 0.37027 98 3PX 0.00665 99 3PY 0.00331 100 3PZ 0.00293 101 9 H 1S 0.53706 102 2S 0.36767 103 3PX 0.00203 104 3PY 0.00800 105 3PZ 0.00291 106 10 H 1S 0.53490 107 2S 0.35508 108 3PX 0.00527 109 3PY 0.00344 110 3PZ 0.00321 111 11 H 1S 0.52944 112 2S 0.34746 113 3PX 0.00247 114 3PY 0.00223 115 3PZ 0.00720 116 12 H 1S 0.53706 117 2S 0.36767 118 3PX 0.00203 119 3PY 0.00800 120 3PZ 0.00291 121 13 H 1S 0.53490 122 2S 0.35508 123 3PX 0.00527 124 3PY 0.00344 125 3PZ 0.00321 126 14 H 1S 0.52944 127 2S 0.34746 128 3PX 0.00247 129 3PY 0.00223 130 3PZ 0.00720 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.783960 0.436880 -0.037086 -0.026224 -0.040194 0.657489 2 C 0.436880 4.783960 0.657489 -0.040194 -0.026224 -0.037086 3 C -0.037086 0.657489 4.900207 0.372379 -0.028930 -0.040282 4 C -0.026224 -0.040194 0.372379 4.928635 0.373192 -0.028930 5 C -0.040194 -0.026224 -0.028930 0.373192 4.928635 0.372379 6 C 0.657489 -0.037086 -0.040282 -0.028930 0.372379 4.900207 7 H 0.371802 -0.046373 0.005887 -0.000062 0.006356 -0.048315 8 H -0.046373 0.371802 -0.048315 0.006356 -0.000062 0.005887 9 H 0.005023 -0.033907 0.370957 -0.050086 0.003737 0.000341 10 H 0.000812 0.003416 -0.029556 0.372803 -0.032690 0.003845 11 H -0.007251 0.003677 0.001482 -0.036821 0.369902 -0.042278 12 H -0.033907 0.005023 0.000341 0.003737 -0.050086 0.370957 13 H 0.003416 0.000812 0.003845 -0.032690 0.372803 -0.029556 14 H 0.003677 -0.007251 -0.042278 0.369902 -0.036821 0.001482 7 8 9 10 11 12 1 C 0.371802 -0.046373 0.005023 0.000812 -0.007251 -0.033907 2 C -0.046373 0.371802 -0.033907 0.003416 0.003677 0.005023 3 C 0.005887 -0.048315 0.370957 -0.029556 0.001482 0.000341 4 C -0.000062 0.006356 -0.050086 0.372803 -0.036821 0.003737 5 C 0.006356 -0.000062 0.003737 -0.032690 0.369902 -0.050086 6 C -0.048315 0.005887 0.000341 0.003845 -0.042278 0.370957 7 H 0.646993 -0.005577 -0.000175 0.000009 -0.000177 -0.008749 8 H -0.005577 0.646993 -0.008749 -0.000155 0.000007 -0.000175 9 H -0.000175 -0.008749 0.633091 -0.004963 0.000055 0.000013 10 H 0.000009 -0.000155 -0.004963 0.634352 -0.007840 -0.000151 11 H -0.000177 0.000007 0.000055 -0.007840 0.636607 0.002488 12 H -0.008749 -0.000175 0.000013 -0.000151 0.002488 0.633091 13 H -0.000155 0.000009 -0.000151 -0.000018 -0.037959 -0.004963 14 H 0.000007 -0.000177 0.002488 -0.037959 0.006897 0.000055 13 14 1 C 0.003416 0.003677 2 C 0.000812 -0.007251 3 C 0.003845 -0.042278 4 C -0.032690 0.369902 5 C 0.372803 -0.036821 6 C -0.029556 0.001482 7 H -0.000155 0.000007 8 H 0.000009 -0.000177 9 H -0.000151 0.002488 10 H -0.000018 -0.037959 11 H -0.037959 0.006897 12 H -0.004963 0.000055 13 H 0.634352 -0.007840 14 H -0.007840 0.636607 Mulliken charges: 1 1 C -0.072023 2 C -0.072023 3 C -0.086140 4 C -0.211998 5 C -0.211998 6 C -0.086140 7 H 0.078530 8 H 0.078530 9 H 0.082324 10 H 0.098095 11 H 0.111211 12 H 0.082324 13 H 0.098095 14 H 0.111211 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006507 2 C 0.006507 3 C -0.003816 4 C -0.002692 5 C -0.002692 6 C -0.003816 Electronic spatial extent (au): = 508.0155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3939 Y= 0.0000 Z= 0.0000 Tot= 0.3939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2661 YY= -34.6052 ZZ= -38.5259 XY= 0.0000 XZ= 0.0000 YZ= -0.3780 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5330 YY= 1.1939 ZZ= -2.7269 XY= 0.0000 XZ= 0.0000 YZ= -0.3780 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6057 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2392 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6357 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6884 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.1388 YYYY= -295.9940 ZZZZ= -60.8652 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.0543 ZZZX= 0.0000 ZZZY= 1.8894 XXYY= -102.1746 XXZZ= -65.2871 YYZZ= -67.1210 XXYZ= -2.9367 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.186312270051D+02 E-N=-9.770925462821D+02 KE= 2.310926747165D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185217 15.882735 2 O -10.185014 15.888128 3 O -10.181520 15.879493 4 O -10.181516 15.879592 5 O -10.178885 15.879141 6 O -10.178568 15.886577 7 O -0.830758 1.423368 8 O -0.735022 1.486544 9 O -0.734634 1.575745 10 O -0.612659 1.426321 11 O -0.582126 1.407653 12 O -0.499837 0.930588 13 O -0.482110 1.203678 14 O -0.436827 1.017464 15 O -0.414693 1.374868 16 O -0.408907 1.198486 17 O -0.385490 1.194528 18 O -0.364330 1.088447 19 O -0.327816 1.371359 20 O -0.312768 1.331514 21 O -0.299791 1.034923 22 O -0.205971 1.185186 23 V -0.017862 1.274143 24 V 0.086515 1.272234 25 V 0.097811 0.943644 26 V 0.139985 0.928139 27 V 0.141102 1.053551 28 V 0.153558 0.988719 29 V 0.168498 1.271813 30 V 0.173658 1.212712 31 V 0.194811 1.183050 32 V 0.211920 1.075857 33 V 0.233394 1.418013 34 V 0.255612 1.637789 35 V 0.269113 1.457938 36 V 0.340273 1.408248 37 V 0.406532 1.798740 38 V 0.479107 1.620657 39 V 0.481096 1.514441 40 V 0.529311 1.942693 41 V 0.550915 1.764137 42 V 0.577750 1.918190 43 V 0.584536 2.097280 44 V 0.596895 2.240206 45 V 0.607244 2.041704 46 V 0.636253 2.121564 47 V 0.639475 1.989221 48 V 0.640850 2.548983 49 V 0.659768 2.260826 50 V 0.718606 2.250001 51 V 0.727432 2.203900 52 V 0.760350 2.526578 53 V 0.819550 2.546629 54 V 0.830039 2.589170 55 V 0.834723 2.474897 56 V 0.848089 2.549651 57 V 0.855525 2.491147 58 V 0.892239 2.400121 59 V 0.893802 2.591398 60 V 0.929112 2.487685 61 V 0.929187 2.560649 62 V 0.960128 2.434521 63 V 1.050367 2.162154 64 V 1.050465 2.140107 65 V 1.063451 2.166167 66 V 1.163763 2.258487 67 V 1.243780 2.313226 68 V 1.311730 2.373862 69 V 1.334952 2.336973 70 V 1.370611 2.440730 71 V 1.408900 2.458686 72 V 1.431295 2.547633 73 V 1.481198 2.528773 74 V 1.523429 2.588934 75 V 1.652743 2.655869 76 V 1.696508 2.952568 77 V 1.770118 2.911005 78 V 1.801823 2.911631 79 V 1.833135 2.885892 80 V 1.866712 3.197075 81 V 1.877970 3.096453 82 V 1.880158 3.286321 83 V 1.902122 2.973573 84 V 1.954931 3.254885 85 V 1.995885 3.080018 86 V 2.024926 3.299773 87 V 2.030215 3.185466 88 V 2.091803 3.299788 89 V 2.122812 3.257802 90 V 2.171408 3.369356 91 V 2.181927 3.277001 92 V 2.249333 3.177724 93 V 2.322180 3.367254 94 V 2.332899 3.630006 95 V 2.347489 3.367763 96 V 2.379935 3.567591 97 V 2.391286 3.297200 98 V 2.445105 3.369060 99 V 2.455626 3.453954 100 V 2.465300 3.775431 101 V 2.478688 3.764231 102 V 2.492700 3.601763 103 V 2.530622 4.018723 104 V 2.562282 3.785675 105 V 2.595406 3.613580 106 V 2.635044 3.705239 107 V 2.667172 3.773791 108 V 2.673066 3.828125 109 V 2.703349 3.766471 110 V 2.819845 3.827581 111 V 2.831741 4.117035 112 V 2.885201 4.038709 113 V 2.892065 4.144763 114 V 3.014917 4.431120 115 V 3.027838 4.639841 116 V 3.250026 4.925039 117 V 3.261166 4.914193 118 V 3.270348 4.807119 119 V 3.277100 4.926665 120 V 3.316237 4.973113 121 V 3.430238 5.165904 122 V 3.480831 5.084594 123 V 3.526950 5.278598 124 V 3.769566 5.743280 125 V 4.154686 10.064150 126 V 4.226244 10.092537 127 V 4.313671 9.938682 128 V 4.513646 10.099044 129 V 4.528376 10.028978 130 V 4.763910 10.180629 Total kinetic energy from orbitals= 2.310926747165D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RB3LYP|6-31G(d,p)|C6H8|MH4815|06-F eb-2018|0||# opt=calcfc freq b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,1.25153 03421,0.7238572475,0.1185035661|C,1.2515298184,-0.7238581508,-0.118504 6063|C,0.1052718645,-1.4232736003,-0.0925314006|C,-1.2033300371,-0.735 9849175,0.2248903325|C,-1.2033296569,0.7359856128,-0.2248902904|C,0.10 52728322,1.4232734436,0.0925308658|H,2.2011790179,1.2218222499,0.29696 10557|H,2.2011780911,-1.2218237719,-0.2969625144|H,0.1079216315,-2.501 1656993,-0.2344585164|H,-2.0444017841,-1.2676503195,-0.2333415746|H,-1 .3683088462,0.7893488464,-1.3139797566|H,0.1079233636,2.5011655408,0.2 344579805|H,-2.0444008556,1.2676515626,0.2333419872|H,-1.3683087814,-0 .7893480444,1.3139798714||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4 309625|RMSD=5.806e-009|RMSF=3.045e-006|Dipole=-0.1549694,0.,0.|Quadrup ole=1.1397361,0.8753263,-2.0150624,0.,-0.0000006,0.3386353|PG=C01 [X(C 6H8)]||@ ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 14 minutes 53.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 15:36:05 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=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\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_cyclohexadiene_b3lypopt_attempt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2515303421,0.7238572475,0.1185035661 C,0,1.2515298184,-0.7238581508,-0.1185046063 C,0,0.1052718645,-1.4232736003,-0.0925314006 C,0,-1.2033300371,-0.7359849175,0.2248903325 C,0,-1.2033296569,0.7359856128,-0.2248902904 C,0,0.1052728322,1.4232734436,0.0925308658 H,0,2.2011790179,1.2218222499,0.2969610557 H,0,2.2011780911,-1.2218237719,-0.2969625144 H,0,0.1079216315,-2.5011656993,-0.2344585164 H,0,-2.0444017841,-1.2676503195,-0.2333415746 H,0,-1.3683088462,0.7893488464,-1.3139797566 H,0,0.1079233636,2.5011655408,0.2344579805 H,0,-2.0444008556,1.2676515626,0.2333419872 H,0,-1.3683087814,-0.7893480444,1.3139798714 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.467 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.343 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.343 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.087 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5118 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0872 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5392 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0955 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.1028 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5118 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1028 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.0955 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0872 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7174 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.594 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.6786 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7174 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.594 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.6786 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4025 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.7776 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 118.7012 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.9263 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 110.8616 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 108.3514 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.9933 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.5645 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.9473 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9263 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.5645 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.9933 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 108.3514 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 110.8616 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.9473 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4025 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.7776 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.7012 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -13.7919 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 167.3519 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 167.3519 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -11.5044 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.9175 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -177.9045 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 176.9148 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.9278 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.9175 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -177.9045 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 176.9148 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.9278 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 30.0353 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 153.2536 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -90.885 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) -153.8953 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -30.6771 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 85.1844 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -42.1589 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 78.0558 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -165.8665 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -165.8665 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -45.6518 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 70.426 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 78.0558 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -161.7295 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) -45.6518 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) 30.0353 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) -153.8953 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -90.885 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 85.1844 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 153.2536 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -30.6771 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 1.251530 0.723857 0.118504 2 6 0 1.251530 -0.723858 -0.118505 3 6 0 0.105272 -1.423274 -0.092531 4 6 0 -1.203330 -0.735985 0.224890 5 6 0 -1.203330 0.735986 -0.224890 6 6 0 0.105273 1.423273 0.092531 7 1 0 2.201179 1.221822 0.296961 8 1 0 2.201178 -1.221824 -0.296963 9 1 0 0.107922 -2.501166 -0.234459 10 1 0 -2.044402 -1.267650 -0.233342 11 1 0 -1.368309 0.789349 -1.313980 12 1 0 0.107923 2.501166 0.234458 13 1 0 -2.044401 1.267652 0.233342 14 1 0 -1.368309 -0.789348 1.313980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466988 0.000000 3 C 2.443075 1.343043 0.000000 4 C 2.858111 2.478791 1.511807 0.000000 5 C 2.478791 2.858111 2.528311 1.539156 0.000000 6 C 1.343043 2.443075 2.852556 2.528311 1.511807 7 H 1.087037 2.204567 3.397214 3.927962 3.478368 8 H 2.204567 1.087037 2.115466 3.478368 3.927962 9 H 3.439941 2.116626 1.087199 2.246385 3.492652 10 H 3.866919 3.342464 2.159894 1.095466 2.173023 11 H 2.986613 3.253077 2.925590 2.173012 1.102806 12 H 2.116626 3.439941 3.938039 3.492652 2.246385 13 H 3.342464 3.866919 3.459532 2.173023 1.095466 14 H 3.253077 2.986613 2.133442 1.102806 2.173012 6 7 8 9 10 6 C 0.000000 7 H 2.115466 0.000000 8 H 3.397214 2.514786 0.000000 9 H 3.938039 4.304041 2.454047 0.000000 10 H 3.459532 4.950116 4.246304 2.480737 0.000000 11 H 2.133442 3.939976 4.221419 3.764586 2.419943 12 H 1.087199 2.454047 4.304041 5.024261 4.365239 13 H 2.159894 4.246304 4.950116 4.365239 2.577896 14 H 2.925590 4.221419 3.939976 2.739934 1.755015 11 12 13 14 11 H 0.000000 12 H 2.739934 0.000000 13 H 1.755015 2.480737 0.000000 14 H 3.065690 3.764586 2.419943 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 -1.259838 -0.726067 0.104113 2 6 0 -1.259838 0.726067 -0.104113 3 6 0 -0.113580 1.424830 -0.064262 4 6 0 1.195022 0.731376 0.239455 5 6 0 1.195022 -0.731376 -0.239455 6 6 0 -0.113580 -1.424830 0.064262 7 1 0 -2.209486 -1.227477 0.272651 8 1 0 -2.209486 1.227477 -0.272651 9 1 0 -0.116230 2.505327 -0.184766 10 1 0 2.036093 1.272033 -0.208134 11 1 0 1.360001 -0.763112 -1.329389 12 1 0 -0.116230 -2.505327 0.184766 13 1 0 2.036093 -1.272033 0.208134 14 1 0 1.360001 0.763112 1.329389 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0567866 5.0449685 2.6752555 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.380748741040 -1.372068314109 0.196744773835 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 -2.380748741040 -1.372068314109 0.196744773835 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 -2.380748741040 -1.372068314109 0.196744773835 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.380748741040 -1.372068314109 0.196744773835 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.380748732195 1.372068329069 -0.196744773941 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 -2.380748732195 1.372068329069 -0.196744773941 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 -2.380748732195 1.372068329069 -0.196744773941 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.380748732195 1.372068329069 -0.196744773941 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.214635537047 2.692538062252 -0.121438096622 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 -0.214635537047 2.692538062252 -0.121438096622 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 -0.214635537047 2.692538062252 -0.121438096622 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.214635537047 2.692538062252 -0.121438096622 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.258264224917 1.382101103744 0.452503644267 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 2.258264224917 1.382101103744 0.452503644267 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 2.258264224917 1.382101103744 0.452503644267 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.258264224917 1.382101103744 0.452503644267 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.258264216108 -1.382101117898 -0.452503644240 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 2.258264216108 -1.382101117898 -0.452503644240 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 2.258264216108 -1.382101117898 -0.452503644240 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.258264216108 -1.382101117898 -0.452503644240 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.214635554263 -2.692538061136 0.121438096711 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 -0.214635554263 -2.692538061136 0.121438096711 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 -0.214635554263 -2.692538061136 0.121438096711 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.214635554263 -2.692538061136 0.121438096711 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.175324282908 -2.319594797834 0.515236194910 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.175324282908 -2.319594797834 0.515236194910 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 27 P 1 bf 93 - 95 -4.175324282908 -2.319594797834 0.515236194910 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 96 - 96 -4.175324267915 2.319594824646 -0.515236194642 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 97 - 97 -4.175324267915 2.319594824646 -0.515236194642 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 30 P 1 bf 98 - 100 -4.175324267915 2.319594824646 -0.515236194642 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 101 - 101 -0.219643586804 4.734381213747 -0.349157687361 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 102 - 102 -0.219643586804 4.734381213747 -0.349157687361 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 33 P 1 bf 103 - 105 -0.219643586804 4.734381213747 -0.349157687361 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 3.847658970131 2.403793634390 -0.393316523995 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 3.847658970131 2.403793634390 -0.393316523995 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 3.847658970131 2.403793634390 -0.393316523995 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 2.570029280349 -1.442072092312 -2.512180686088 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 2.570029280349 -1.442072092312 -2.512180686088 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 2.570029280349 -1.442072092312 -2.512180686088 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 -0.219643616774 -4.734381212562 0.349157687681 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 -0.219643616774 -4.734381212562 0.349157687681 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 -0.219643616774 -4.734381212562 0.349157687681 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 3.847658954694 -2.403793659028 0.393316523467 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 3.847658954694 -2.403793659028 0.393316523467 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 3.847658954694 -2.403793659028 0.393316523467 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 2.570029290343 1.442072077431 2.512180685966 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 2.570029290343 1.442072077431 2.512180685966 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 2.570029290343 1.442072077431 2.512180685966 0.1100000000D+01 0.1000000000D+01 There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6312270051 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= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_cyclohexadiene_b3lypopt_attempt1.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=37451866. 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) = -233.430962490 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 130 NOA= 22 NOB= 22 NVA= 108 NVB= 108 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=37386520. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.28D-15 2.22D-09 XBig12= 7.76D+01 6.79D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.28D-15 2.22D-09 XBig12= 1.20D+01 9.33D-01. 42 vectors produced by pass 2 Test12= 5.28D-15 2.22D-09 XBig12= 1.05D-01 8.97D-02. 42 vectors produced by pass 3 Test12= 5.28D-15 2.22D-09 XBig12= 2.03D-04 2.92D-03. 42 vectors produced by pass 4 Test12= 5.28D-15 2.22D-09 XBig12= 1.87D-07 6.93D-05. 22 vectors produced by pass 5 Test12= 5.28D-15 2.22D-09 XBig12= 1.34D-10 1.78D-06. 3 vectors produced by pass 6 Test12= 5.28D-15 2.22D-09 XBig12= 1.25D-13 6.35D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 235 with 45 vectors. Isotropic polarizability for W= 0.000000 58.28 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) (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 -- -10.18522 -10.18501 -10.18152 -10.18152 -10.17888 Alpha occ. eigenvalues -- -10.17857 -0.83076 -0.73502 -0.73463 -0.61266 Alpha occ. eigenvalues -- -0.58213 -0.49984 -0.48211 -0.43683 -0.41469 Alpha occ. eigenvalues -- -0.40891 -0.38549 -0.36433 -0.32782 -0.31277 Alpha occ. eigenvalues -- -0.29979 -0.20597 Alpha virt. eigenvalues -- -0.01786 0.08652 0.09781 0.13999 0.14110 Alpha virt. eigenvalues -- 0.15356 0.16850 0.17366 0.19481 0.21192 Alpha virt. eigenvalues -- 0.23339 0.25561 0.26911 0.34027 0.40653 Alpha virt. eigenvalues -- 0.47911 0.48110 0.52931 0.55092 0.57775 Alpha virt. eigenvalues -- 0.58454 0.59690 0.60724 0.63625 0.63947 Alpha virt. eigenvalues -- 0.64085 0.65977 0.71861 0.72743 0.76035 Alpha virt. eigenvalues -- 0.81955 0.83004 0.83472 0.84809 0.85553 Alpha virt. eigenvalues -- 0.89224 0.89380 0.92911 0.92919 0.96013 Alpha virt. eigenvalues -- 1.05037 1.05046 1.06345 1.16376 1.24378 Alpha virt. eigenvalues -- 1.31173 1.33495 1.37061 1.40890 1.43130 Alpha virt. eigenvalues -- 1.48120 1.52343 1.65274 1.69651 1.77012 Alpha virt. eigenvalues -- 1.80182 1.83314 1.86671 1.87797 1.88016 Alpha virt. eigenvalues -- 1.90212 1.95493 1.99589 2.02493 2.03022 Alpha virt. eigenvalues -- 2.09180 2.12281 2.17141 2.18193 2.24933 Alpha virt. eigenvalues -- 2.32218 2.33290 2.34749 2.37994 2.39129 Alpha virt. eigenvalues -- 2.44510 2.45563 2.46530 2.47869 2.49270 Alpha virt. eigenvalues -- 2.53062 2.56228 2.59541 2.63504 2.66717 Alpha virt. eigenvalues -- 2.67307 2.70335 2.81984 2.83174 2.88520 Alpha virt. eigenvalues -- 2.89207 3.01492 3.02784 3.25003 3.26117 Alpha virt. eigenvalues -- 3.27035 3.27710 3.31624 3.43024 3.48083 Alpha virt. eigenvalues -- 3.52695 3.76957 4.15469 4.22624 4.31367 Alpha virt. eigenvalues -- 4.51365 4.52838 4.76391 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18522 -10.18501 -10.18152 -10.18152 -10.17888 1 1 C 1S 0.00106 -0.00178 0.10966 -0.09824 0.69328 2 2S -0.00012 -0.00019 0.00496 -0.00455 0.03441 3 2PX -0.00011 0.00000 -0.00020 0.00022 0.00005 4 2PY 0.00000 -0.00005 0.00004 -0.00020 -0.00010 5 2PZ 0.00000 -0.00005 0.00002 0.00000 0.00001 6 3S 0.00044 0.00227 0.00272 -0.00313 -0.00821 7 3PX 0.00018 0.00094 0.00175 -0.00205 -0.00142 8 3PY -0.00038 0.00157 -0.00029 0.00026 0.00070 9 3PZ 0.00001 -0.00015 -0.00025 0.00019 0.00017 10 4XX -0.00003 -0.00004 -0.00124 0.00114 -0.00641 11 4YY 0.00001 -0.00001 -0.00125 0.00112 -0.00677 12 4ZZ -0.00012 -0.00004 -0.00120 0.00104 -0.00675 13 4XY -0.00005 0.00000 0.00006 0.00002 -0.00001 14 4XZ -0.00001 0.00003 0.00001 0.00001 -0.00006 15 4YZ -0.00001 0.00002 0.00001 -0.00001 0.00002 16 2 C 1S 0.00106 0.00178 0.10966 0.09824 0.69328 17 2S -0.00012 0.00019 0.00496 0.00455 0.03441 18 2PX -0.00011 0.00000 -0.00020 -0.00022 0.00005 19 2PY 0.00000 -0.00005 -0.00004 -0.00020 0.00010 20 2PZ 0.00000 -0.00005 -0.00002 0.00000 -0.00001 21 3S 0.00044 -0.00227 0.00272 0.00313 -0.00821 22 3PX 0.00018 -0.00094 0.00175 0.00205 -0.00142 23 3PY 0.00038 0.00157 0.00029 0.00026 -0.00070 24 3PZ -0.00001 -0.00015 0.00025 0.00019 -0.00017 25 4XX -0.00003 0.00004 -0.00124 -0.00114 -0.00641 26 4YY 0.00001 0.00001 -0.00125 -0.00112 -0.00677 27 4ZZ -0.00012 0.00004 -0.00120 -0.00104 -0.00675 28 4XY 0.00005 0.00000 -0.00006 0.00002 0.00001 29 4XZ 0.00001 0.00003 -0.00001 0.00001 0.00006 30 4YZ -0.00001 -0.00002 0.00001 0.00001 0.00002 31 3 C 1S 0.02236 0.02444 0.69300 0.69464 -0.11002 32 2S 0.00081 0.00111 0.03444 0.03451 -0.00593 33 2PX -0.00013 -0.00006 0.00007 0.00010 0.00021 34 2PY 0.00013 -0.00001 -0.00005 -0.00005 0.00017 35 2PZ -0.00001 -0.00003 0.00002 0.00004 -0.00002 36 3S 0.00324 0.00431 -0.01058 -0.01066 0.00522 37 3PX 0.00207 0.00183 0.00011 0.00001 -0.00117 38 3PY -0.00143 -0.00177 0.00210 0.00177 -0.00163 39 3PZ 0.00037 0.00045 -0.00041 -0.00025 0.00014 40 4XX -0.00050 -0.00046 -0.00637 -0.00646 0.00083 41 4YY -0.00031 -0.00032 -0.00632 -0.00633 0.00081 42 4ZZ -0.00041 -0.00030 -0.00663 -0.00664 0.00092 43 4XY 0.00008 0.00013 0.00012 0.00009 -0.00002 44 4XZ -0.00003 -0.00007 0.00001 0.00004 -0.00002 45 4YZ 0.00005 -0.00005 -0.00003 -0.00004 0.00001 46 4 C 1S 0.70177 0.70187 -0.02247 -0.02458 0.00244 47 2S 0.03526 0.03566 -0.00133 -0.00120 0.00007 48 2PX -0.00003 0.00002 0.00016 0.00008 0.00006 49 2PY 0.00003 -0.00001 0.00005 -0.00014 -0.00001 50 2PZ 0.00006 0.00002 -0.00002 0.00009 -0.00002 51 3S -0.01100 -0.01860 0.00273 0.00301 -0.00068 52 3PX 0.00122 0.00141 -0.00171 -0.00111 0.00020 53 3PY -0.00109 0.00213 -0.00008 0.00050 -0.00005 54 3PZ -0.00016 0.00113 0.00019 -0.00071 0.00019 55 4XX -0.00632 -0.00611 -0.00006 0.00000 0.00003 56 4YY -0.00656 -0.00603 0.00001 0.00004 0.00000 57 4ZZ -0.00621 -0.00599 0.00006 0.00016 -0.00005 58 4XY 0.00012 0.00008 0.00012 0.00009 -0.00004 59 4XZ -0.00004 -0.00007 -0.00005 -0.00004 0.00003 60 4YZ -0.00012 0.00002 0.00005 0.00002 -0.00001 61 5 C 1S 0.70177 -0.70187 -0.02247 0.02458 0.00244 62 2S 0.03526 -0.03566 -0.00133 0.00120 0.00007 63 2PX -0.00003 -0.00002 0.00016 -0.00008 0.00006 64 2PY -0.00003 -0.00001 -0.00005 -0.00014 0.00001 65 2PZ -0.00006 0.00002 0.00002 0.00009 0.00002 66 3S -0.01100 0.01860 0.00273 -0.00301 -0.00068 67 3PX 0.00122 -0.00141 -0.00171 0.00111 0.00020 68 3PY 0.00109 0.00213 0.00008 0.00050 0.00005 69 3PZ 0.00016 0.00113 -0.00019 -0.00071 -0.00019 70 4XX -0.00632 0.00611 -0.00006 0.00000 0.00003 71 4YY -0.00656 0.00603 0.00001 -0.00004 0.00000 72 4ZZ -0.00621 0.00599 0.00006 -0.00016 -0.00005 73 4XY -0.00012 0.00008 -0.00012 0.00009 0.00004 74 4XZ 0.00004 -0.00007 0.00005 -0.00004 -0.00003 75 4YZ -0.00012 -0.00002 0.00005 -0.00002 -0.00001 76 6 C 1S 0.02236 -0.02444 0.69300 -0.69464 -0.11002 77 2S 0.00081 -0.00111 0.03444 -0.03451 -0.00593 78 2PX -0.00013 0.00006 0.00007 -0.00010 0.00021 79 2PY -0.00013 -0.00001 0.00005 -0.00005 -0.00017 80 2PZ 0.00001 -0.00003 -0.00002 0.00004 0.00002 81 3S 0.00324 -0.00431 -0.01058 0.01066 0.00522 82 3PX 0.00207 -0.00183 0.00011 -0.00001 -0.00117 83 3PY 0.00143 -0.00177 -0.00210 0.00177 0.00163 84 3PZ -0.00037 0.00045 0.00041 -0.00025 -0.00014 85 4XX -0.00050 0.00046 -0.00637 0.00646 0.00083 86 4YY -0.00031 0.00032 -0.00632 0.00633 0.00081 87 4ZZ -0.00041 0.00030 -0.00663 0.00664 0.00092 88 4XY -0.00008 0.00013 -0.00012 0.00009 0.00002 89 4XZ 0.00003 -0.00007 -0.00001 0.00004 0.00002 90 4YZ 0.00005 0.00005 -0.00003 0.00004 0.00001 91 7 H 1S -0.00003 0.00007 -0.00004 0.00000 -0.00038 92 2S 0.00014 0.00034 0.00055 -0.00044 0.00104 93 3PX 0.00002 0.00001 0.00004 -0.00005 -0.00012 94 3PY 0.00002 -0.00002 0.00004 0.00000 -0.00010 95 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00002 96 8 H 1S -0.00003 -0.00007 -0.00004 0.00000 -0.00038 97 2S 0.00014 -0.00034 0.00055 0.00044 0.00104 98 3PX 0.00002 -0.00001 0.00004 0.00005 -0.00012 99 3PY -0.00002 -0.00002 -0.00004 0.00000 0.00010 100 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00002 101 9 H 1S -0.00006 -0.00006 -0.00039 -0.00036 0.00008 102 2S 0.00043 0.00021 0.00078 0.00095 0.00018 103 3PX -0.00007 -0.00008 -0.00003 -0.00002 -0.00001 104 3PY -0.00002 0.00002 0.00019 0.00018 -0.00011 105 3PZ 0.00000 -0.00001 -0.00001 -0.00002 0.00000 106 10 H 1S -0.00014 0.00009 0.00004 -0.00009 0.00003 107 2S 0.00162 0.00198 0.00053 -0.00025 0.00014 108 3PX 0.00010 0.00010 -0.00006 -0.00001 -0.00002 109 3PY 0.00008 0.00007 -0.00002 0.00001 0.00000 110 3PZ -0.00010 -0.00014 0.00002 0.00003 -0.00001 111 11 H 1S -0.00011 -0.00016 -0.00022 0.00005 0.00000 112 2S 0.00205 -0.00182 0.00016 -0.00046 -0.00008 113 3PX -0.00004 0.00002 -0.00002 0.00006 0.00004 114 3PY 0.00006 -0.00001 -0.00008 0.00000 0.00001 115 3PZ -0.00014 0.00020 0.00008 -0.00006 0.00001 116 12 H 1S -0.00006 0.00006 -0.00039 0.00036 0.00008 117 2S 0.00043 -0.00021 0.00078 -0.00095 0.00018 118 3PX -0.00007 0.00008 -0.00003 0.00002 -0.00001 119 3PY 0.00002 0.00002 -0.00019 0.00018 0.00011 120 3PZ 0.00000 -0.00001 0.00001 -0.00002 0.00000 121 13 H 1S -0.00014 -0.00009 0.00004 0.00009 0.00003 122 2S 0.00162 -0.00198 0.00053 0.00025 0.00014 123 3PX 0.00010 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126 127 128 129 130 126 14 H 1S 0.21659 127 2S 0.12031 0.17866 128 3PX 0.00000 0.00000 0.00016 129 3PY 0.00000 0.00000 0.00000 0.00014 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00044 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.71040 3 2PX 0.75695 4 2PY 0.73200 5 2PZ 0.57718 6 3S 0.49952 7 3PX 0.18723 8 3PY 0.19215 9 3PZ 0.42850 10 4XX -0.00010 11 4YY -0.00053 12 4ZZ -0.02380 13 4XY 0.01146 14 4XZ 0.00393 15 4YZ 0.00526 16 2 C 1S 1.99188 17 2S 0.71040 18 2PX 0.75695 19 2PY 0.73200 20 2PZ 0.57718 21 3S 0.49952 22 3PX 0.18723 23 3PY 0.19215 24 3PZ 0.42850 25 4XX -0.00010 26 4YY -0.00053 27 4ZZ -0.02380 28 4XY 0.01146 29 4XZ 0.00393 30 4YZ 0.00526 31 3 C 1S 1.99190 32 2S 0.70959 33 2PX 0.74295 34 2PY 0.73437 35 2PZ 0.56587 36 3S 0.52999 37 3PX 0.17819 38 3PY 0.22351 39 3PZ 0.41422 40 4XX 0.00034 41 4YY 0.00057 42 4ZZ -0.02370 43 4XY 0.00980 44 4XZ 0.00650 45 4YZ 0.00204 46 4 C 1S 1.99215 47 2S 0.68507 48 2PX 0.70433 49 2PY 0.69317 50 2PZ 0.70807 51 3S 0.58879 52 3PX 0.28111 53 3PY 0.24065 54 3PZ 0.31500 55 4XX -0.00510 56 4YY -0.00506 57 4ZZ -0.00617 58 4XY 0.00991 59 4XZ 0.00525 60 4YZ 0.00483 61 5 C 1S 1.99215 62 2S 0.68507 63 2PX 0.70433 64 2PY 0.69317 65 2PZ 0.70807 66 3S 0.58879 67 3PX 0.28111 68 3PY 0.24065 69 3PZ 0.31500 70 4XX -0.00510 71 4YY -0.00506 72 4ZZ -0.00617 73 4XY 0.00991 74 4XZ 0.00525 75 4YZ 0.00483 76 6 C 1S 1.99190 77 2S 0.70959 78 2PX 0.74295 79 2PY 0.73437 80 2PZ 0.56587 81 3S 0.52999 82 3PX 0.17819 83 3PY 0.22351 84 3PZ 0.41422 85 4XX 0.00034 86 4YY 0.00057 87 4ZZ -0.02370 88 4XY 0.00980 89 4XZ 0.00650 90 4YZ 0.00204 91 7 H 1S 0.53831 92 2S 0.37027 93 3PX 0.00665 94 3PY 0.00331 95 3PZ 0.00293 96 8 H 1S 0.53831 97 2S 0.37027 98 3PX 0.00665 99 3PY 0.00331 100 3PZ 0.00293 101 9 H 1S 0.53706 102 2S 0.36767 103 3PX 0.00203 104 3PY 0.00800 105 3PZ 0.00291 106 10 H 1S 0.53490 107 2S 0.35508 108 3PX 0.00527 109 3PY 0.00344 110 3PZ 0.00321 111 11 H 1S 0.52944 112 2S 0.34746 113 3PX 0.00247 114 3PY 0.00223 115 3PZ 0.00720 116 12 H 1S 0.53706 117 2S 0.36767 118 3PX 0.00203 119 3PY 0.00800 120 3PZ 0.00291 121 13 H 1S 0.53490 122 2S 0.35508 123 3PX 0.00527 124 3PY 0.00344 125 3PZ 0.00321 126 14 H 1S 0.52944 127 2S 0.34746 128 3PX 0.00247 129 3PY 0.00223 130 3PZ 0.00720 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.783959 0.436880 -0.037086 -0.026224 -0.040194 0.657489 2 C 0.436880 4.783959 0.657489 -0.040194 -0.026224 -0.037086 3 C -0.037086 0.657489 4.900206 0.372379 -0.028930 -0.040282 4 C -0.026224 -0.040194 0.372379 4.928636 0.373192 -0.028930 5 C -0.040194 -0.026224 -0.028930 0.373192 4.928636 0.372379 6 C 0.657489 -0.037086 -0.040282 -0.028930 0.372379 4.900206 7 H 0.371802 -0.046373 0.005887 -0.000062 0.006356 -0.048315 8 H -0.046373 0.371802 -0.048315 0.006356 -0.000062 0.005887 9 H 0.005023 -0.033907 0.370957 -0.050086 0.003737 0.000341 10 H 0.000812 0.003416 -0.029556 0.372803 -0.032690 0.003845 11 H -0.007251 0.003677 0.001482 -0.036821 0.369902 -0.042278 12 H -0.033907 0.005023 0.000341 0.003737 -0.050086 0.370957 13 H 0.003416 0.000812 0.003845 -0.032690 0.372803 -0.029556 14 H 0.003677 -0.007251 -0.042278 0.369902 -0.036821 0.001482 7 8 9 10 11 12 1 C 0.371802 -0.046373 0.005023 0.000812 -0.007251 -0.033907 2 C -0.046373 0.371802 -0.033907 0.003416 0.003677 0.005023 3 C 0.005887 -0.048315 0.370957 -0.029556 0.001482 0.000341 4 C -0.000062 0.006356 -0.050086 0.372803 -0.036821 0.003737 5 C 0.006356 -0.000062 0.003737 -0.032690 0.369902 -0.050086 6 C -0.048315 0.005887 0.000341 0.003845 -0.042278 0.370957 7 H 0.646993 -0.005577 -0.000175 0.000009 -0.000177 -0.008749 8 H -0.005577 0.646993 -0.008749 -0.000155 0.000007 -0.000175 9 H -0.000175 -0.008749 0.633091 -0.004963 0.000055 0.000013 10 H 0.000009 -0.000155 -0.004963 0.634352 -0.007840 -0.000151 11 H -0.000177 0.000007 0.000055 -0.007840 0.636607 0.002488 12 H -0.008749 -0.000175 0.000013 -0.000151 0.002488 0.633091 13 H -0.000155 0.000009 -0.000151 -0.000018 -0.037959 -0.004963 14 H 0.000007 -0.000177 0.002488 -0.037959 0.006897 0.000055 13 14 1 C 0.003416 0.003677 2 C 0.000812 -0.007251 3 C 0.003845 -0.042278 4 C -0.032690 0.369902 5 C 0.372803 -0.036821 6 C -0.029556 0.001482 7 H -0.000155 0.000007 8 H 0.000009 -0.000177 9 H -0.000151 0.002488 10 H -0.000018 -0.037959 11 H -0.037959 0.006897 12 H -0.004963 0.000055 13 H 0.634352 -0.007840 14 H -0.007840 0.636607 Mulliken charges: 1 1 C -0.072022 2 C -0.072022 3 C -0.086140 4 C -0.211998 5 C -0.211998 6 C -0.086140 7 H 0.078530 8 H 0.078530 9 H 0.082324 10 H 0.098095 11 H 0.111211 12 H 0.082324 13 H 0.098095 14 H 0.111211 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006507 2 C 0.006507 3 C -0.003816 4 C -0.002692 5 C -0.002692 6 C -0.003816 APT charges: 1 1 C -0.000894 2 C -0.000894 3 C -0.030782 4 C 0.100440 5 C 0.100440 6 C -0.030782 7 H 0.002933 8 H 0.002933 9 H -0.000685 10 H -0.029304 11 H -0.041708 12 H -0.000685 13 H -0.029304 14 H -0.041708 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002039 2 C 0.002039 3 C -0.031467 4 C 0.029429 5 C 0.029429 6 C -0.031467 Electronic spatial extent (au): = 508.0155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3939 Y= 0.0000 Z= 0.0000 Tot= 0.3939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2661 YY= -34.6052 ZZ= -38.5259 XY= 0.0000 XZ= 0.0000 YZ= -0.3780 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5330 YY= 1.1939 ZZ= -2.7269 XY= 0.0000 XZ= 0.0000 YZ= -0.3780 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6057 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2392 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6357 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6884 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.1388 YYYY= -295.9941 ZZZZ= -60.8652 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.0543 ZZZX= 0.0000 ZZZY= 1.8894 XXYY= -102.1746 XXZZ= -65.2871 YYZZ= -67.1210 XXYZ= -2.9367 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.186312270051D+02 E-N=-9.770925451198D+02 KE= 2.310926744914D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185218 15.882735 2 O -10.185014 15.888128 3 O -10.181520 15.879493 4 O -10.181516 15.879592 5 O -10.178884 15.879141 6 O -10.178568 15.886577 7 O -0.830758 1.423367 8 O -0.735022 1.486544 9 O -0.734634 1.575745 10 O -0.612659 1.426321 11 O -0.582126 1.407652 12 O -0.499837 0.930588 13 O -0.482110 1.203678 14 O -0.436827 1.017464 15 O -0.414693 1.374868 16 O -0.408907 1.198486 17 O -0.385490 1.194528 18 O -0.364330 1.088447 19 O -0.327816 1.371359 20 O -0.312768 1.331514 21 O -0.299791 1.034923 22 O -0.205971 1.185186 23 V -0.017862 1.274143 24 V 0.086515 1.272233 25 V 0.097811 0.943644 26 V 0.139985 0.928139 27 V 0.141102 1.053552 28 V 0.153558 0.988719 29 V 0.168498 1.271813 30 V 0.173658 1.212712 31 V 0.194811 1.183050 32 V 0.211920 1.075857 33 V 0.233394 1.418013 34 V 0.255612 1.637789 35 V 0.269113 1.457938 36 V 0.340273 1.408248 37 V 0.406532 1.798740 38 V 0.479107 1.620657 39 V 0.481096 1.514441 40 V 0.529311 1.942693 41 V 0.550915 1.764137 42 V 0.577750 1.918190 43 V 0.584536 2.097280 44 V 0.596895 2.240206 45 V 0.607244 2.041704 46 V 0.636253 2.121564 47 V 0.639475 1.989221 48 V 0.640850 2.548983 49 V 0.659768 2.260826 50 V 0.718606 2.250001 51 V 0.727432 2.203900 52 V 0.760350 2.526578 53 V 0.819550 2.546629 54 V 0.830039 2.589169 55 V 0.834723 2.474897 56 V 0.848089 2.549652 57 V 0.855525 2.491147 58 V 0.892239 2.400121 59 V 0.893802 2.591398 60 V 0.929112 2.487685 61 V 0.929187 2.560649 62 V 0.960128 2.434521 63 V 1.050367 2.162154 64 V 1.050465 2.140107 65 V 1.063451 2.166167 66 V 1.163763 2.258487 67 V 1.243780 2.313226 68 V 1.311730 2.373862 69 V 1.334952 2.336973 70 V 1.370611 2.440730 71 V 1.408900 2.458686 72 V 1.431295 2.547633 73 V 1.481198 2.528773 74 V 1.523429 2.588934 75 V 1.652743 2.655869 76 V 1.696508 2.952568 77 V 1.770118 2.911005 78 V 1.801823 2.911631 79 V 1.833135 2.885892 80 V 1.866712 3.197075 81 V 1.877970 3.096453 82 V 1.880158 3.286321 83 V 1.902122 2.973573 84 V 1.954931 3.254885 85 V 1.995885 3.080018 86 V 2.024926 3.299773 87 V 2.030215 3.185466 88 V 2.091803 3.299788 89 V 2.122812 3.257802 90 V 2.171408 3.369356 91 V 2.181927 3.277001 92 V 2.249333 3.177724 93 V 2.322180 3.367254 94 V 2.332899 3.630006 95 V 2.347489 3.367763 96 V 2.379935 3.567591 97 V 2.391286 3.297200 98 V 2.445105 3.369060 99 V 2.455626 3.453954 100 V 2.465300 3.775431 101 V 2.478688 3.764231 102 V 2.492700 3.601763 103 V 2.530622 4.018723 104 V 2.562282 3.785675 105 V 2.595406 3.613580 106 V 2.635044 3.705239 107 V 2.667172 3.773791 108 V 2.673066 3.828125 109 V 2.703349 3.766471 110 V 2.819845 3.827581 111 V 2.831741 4.117035 112 V 2.885201 4.038709 113 V 2.892065 4.144763 114 V 3.014917 4.431120 115 V 3.027838 4.639841 116 V 3.250026 4.925039 117 V 3.261166 4.914193 118 V 3.270348 4.807119 119 V 3.277100 4.926665 120 V 3.316237 4.973112 121 V 3.430238 5.165904 122 V 3.480831 5.084594 123 V 3.526950 5.278598 124 V 3.769566 5.743280 125 V 4.154686 10.064150 126 V 4.226245 10.092537 127 V 4.313671 9.938682 128 V 4.513646 10.099044 129 V 4.528376 10.028978 130 V 4.763910 10.180629 Total kinetic energy from orbitals= 2.310926744914D+02 Exact polarizability: 69.794 0.000 69.796 0.000 -1.555 35.243 Approx polarizability: 106.319 0.000 106.648 0.000 -2.375 52.206 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 --- -12.5452 -7.8522 -4.9523 -0.0010 -0.0009 -0.0005 Low frequencies --- 188.6878 300.4544 480.0195 Diagonal vibrational polarizability: 0.9988966 1.1348882 3.8302874 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 -- 188.6878 300.4540 480.0195 Red. masses -- 1.7759 2.2020 2.7145 Frc consts -- 0.0373 0.1171 0.3685 IR Inten -- 0.5528 0.7562 5.0671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.09 0.02 0.03 0.13 -0.11 -0.10 0.04 2 6 -0.02 0.01 0.09 -0.02 0.03 0.13 0.11 -0.10 0.04 3 6 -0.02 0.01 0.05 0.00 0.00 -0.18 0.09 -0.05 -0.05 4 6 0.04 0.05 -0.14 -0.05 -0.01 0.04 0.13 0.13 0.07 5 6 0.04 -0.05 0.14 0.05 -0.01 0.04 -0.13 0.13 0.07 6 6 -0.02 -0.01 -0.05 0.00 0.00 -0.18 -0.09 -0.05 -0.05 7 1 -0.04 -0.04 -0.24 0.04 -0.01 0.13 -0.17 -0.06 -0.15 8 1 -0.04 0.04 0.24 -0.04 -0.01 0.13 0.17 -0.06 -0.15 9 1 -0.06 0.02 0.17 0.05 -0.03 -0.45 -0.04 -0.08 -0.34 10 1 -0.07 0.00 -0.41 0.07 0.00 0.29 0.09 0.00 -0.19 11 1 0.29 -0.28 0.18 0.34 -0.08 0.09 -0.31 0.33 0.03 12 1 -0.06 -0.02 -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 0.29 0.28 -0.18 -0.34 -0.08 0.09 0.31 0.33 0.03 4 5 6 A A A Frequencies -- 519.4618 572.1733 674.3754 Red. masses -- 2.1478 5.4097 1.2852 Frc consts -- 0.3415 1.0435 0.3444 IR Inten -- 0.2299 0.1713 49.2583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.17 0.21 -0.03 0.03 0.05 0.04 0.02 2 6 0.00 -0.02 -0.17 0.21 0.03 -0.03 -0.05 0.04 0.02 3 6 -0.03 0.00 0.15 0.00 0.34 0.01 -0.04 0.01 0.06 4 6 0.01 0.02 0.01 -0.19 0.06 -0.03 -0.02 -0.04 0.01 5 6 0.01 -0.02 -0.01 -0.19 -0.06 0.03 0.02 -0.04 0.01 6 6 -0.03 0.00 -0.15 0.00 -0.34 -0.01 0.04 0.01 0.06 7 1 0.04 0.08 0.52 0.06 0.22 -0.05 0.03 -0.07 -0.43 8 1 0.04 -0.08 -0.52 0.06 -0.22 0.05 -0.03 -0.07 -0.43 9 1 -0.01 -0.01 -0.02 -0.07 0.36 0.19 0.10 -0.05 -0.45 10 1 -0.13 0.05 -0.23 -0.03 -0.20 -0.03 -0.13 -0.01 -0.16 11 1 0.31 -0.07 0.04 -0.18 -0.07 0.03 -0.19 -0.01 -0.03 12 1 -0.01 0.01 0.02 -0.07 -0.36 -0.19 -0.10 -0.05 -0.45 13 1 -0.13 -0.05 0.23 -0.03 0.20 0.03 0.13 -0.01 -0.16 14 1 0.31 0.07 -0.04 -0.18 0.07 -0.03 0.19 -0.01 -0.03 7 8 9 A A A Frequencies -- 761.7379 781.7565 856.6436 Red. masses -- 1.6507 1.4970 3.3218 Frc consts -- 0.5643 0.5390 1.4362 IR Inten -- 8.4215 0.7289 0.5895 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 -0.02 0.01 0.04 0.12 -0.08 -0.02 0.04 2 6 -0.09 0.06 -0.02 0.01 -0.04 -0.12 -0.08 0.02 -0.04 3 6 -0.02 -0.05 -0.08 0.01 -0.05 -0.03 -0.10 0.13 -0.03 4 6 -0.01 -0.03 0.09 0.00 -0.01 -0.03 0.20 0.16 0.06 5 6 0.01 -0.03 0.09 0.00 0.01 0.03 0.20 -0.16 -0.06 6 6 0.02 -0.05 -0.08 0.01 0.05 0.03 -0.10 -0.13 0.03 7 1 0.13 0.06 0.24 -0.02 -0.03 -0.26 -0.14 0.05 -0.05 8 1 -0.13 0.06 0.24 -0.02 0.03 0.26 -0.14 -0.05 0.05 9 1 0.06 -0.02 0.16 -0.07 0.02 0.62 -0.31 0.15 0.06 10 1 -0.13 -0.16 -0.31 0.03 -0.01 0.04 0.25 0.29 0.30 11 1 -0.22 0.42 0.03 -0.11 0.00 0.01 -0.05 -0.04 -0.10 12 1 -0.06 -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 0.22 0.42 0.03 -0.11 0.00 -0.01 -0.05 0.04 0.10 10 11 12 A A A Frequencies -- 935.4131 969.2517 973.9898 Red. masses -- 2.2537 2.7475 1.3339 Frc consts -- 1.1618 1.5208 0.7455 IR Inten -- 5.5532 0.6727 2.2112 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.01 0.12 0.20 -0.06 0.03 0.01 -0.08 2 6 -0.05 -0.04 -0.01 0.12 -0.20 0.06 -0.03 0.01 -0.08 3 6 -0.08 0.14 -0.03 -0.05 -0.09 0.00 -0.01 -0.04 0.07 4 6 0.15 -0.05 0.03 -0.03 0.08 0.04 0.03 0.02 0.00 5 6 -0.15 -0.05 0.03 -0.03 -0.08 -0.04 -0.03 0.02 0.00 6 6 0.08 0.14 -0.03 -0.05 0.09 0.00 0.01 -0.04 0.07 7 1 0.18 -0.24 0.07 0.04 0.38 -0.05 0.07 0.12 0.50 8 1 -0.18 -0.24 0.07 0.04 -0.38 0.05 -0.07 0.12 0.50 9 1 -0.23 0.15 -0.04 -0.42 -0.11 -0.11 0.06 -0.09 -0.43 10 1 0.33 -0.34 0.04 -0.11 0.19 0.02 0.02 0.08 0.05 11 1 -0.14 -0.16 0.03 -0.05 -0.12 -0.04 -0.02 -0.09 0.01 12 1 0.23 0.15 -0.04 -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 -0.02 0.08 0.05 14 1 0.14 -0.16 0.03 -0.05 0.12 0.04 0.02 -0.09 0.01 13 14 15 A A A Frequencies -- 990.5887 1009.9707 1045.8352 Red. masses -- 1.2496 3.1858 2.0083 Frc consts -- 0.7225 1.9147 1.2942 IR Inten -- 0.0311 2.5996 1.2052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.08 0.16 0.09 0.02 -0.01 -0.02 -0.01 2 6 -0.01 0.02 0.08 -0.16 0.09 0.02 -0.01 0.02 0.01 3 6 0.02 -0.01 -0.05 0.01 -0.17 -0.01 0.01 0.02 -0.11 4 6 0.00 0.02 -0.01 0.16 0.09 -0.03 -0.02 0.00 0.18 5 6 0.00 -0.02 0.01 -0.16 0.09 -0.03 -0.02 0.00 -0.18 6 6 0.02 0.01 0.05 -0.01 -0.17 -0.01 0.01 -0.02 0.11 7 1 0.07 0.05 0.57 0.13 0.03 -0.33 -0.04 0.00 -0.12 8 1 0.07 -0.05 -0.57 -0.13 0.03 -0.33 -0.04 0.00 0.12 9 1 -0.04 0.04 0.39 0.00 -0.14 0.23 0.01 0.05 0.16 10 1 0.01 0.03 0.03 0.25 0.18 0.25 -0.27 0.01 -0.29 11 1 -0.07 -0.04 0.00 0.09 -0.19 0.02 0.48 -0.11 -0.09 12 1 -0.04 -0.04 -0.39 0.00 -0.14 0.23 0.01 -0.05 -0.16 13 1 0.01 -0.03 -0.03 -0.25 0.18 0.25 -0.27 -0.01 0.29 14 1 -0.07 0.04 0.00 -0.09 -0.19 0.02 0.48 0.11 0.09 16 17 18 A A A Frequencies -- 1073.7686 1176.9317 1191.7339 Red. masses -- 1.6883 1.0336 1.1394 Frc consts -- 1.1469 0.8436 0.9535 IR Inten -- 2.0800 0.0231 4.2590 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 2 6 0.01 0.06 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 3 6 0.05 -0.04 0.03 0.00 0.01 0.00 0.00 0.00 0.06 4 6 -0.06 0.13 0.02 0.01 -0.02 -0.02 0.01 -0.01 -0.05 5 6 -0.06 -0.13 -0.02 0.01 0.02 0.02 -0.01 -0.01 -0.05 6 6 0.05 0.04 -0.03 0.00 -0.01 0.00 0.00 0.00 0.06 7 1 0.15 -0.34 -0.05 -0.22 0.39 -0.03 0.03 -0.06 -0.05 8 1 0.15 0.34 0.05 -0.22 -0.39 0.03 -0.03 -0.06 -0.05 9 1 0.17 -0.05 -0.04 0.42 0.02 0.04 0.11 -0.01 -0.08 10 1 -0.19 0.38 0.08 -0.16 0.30 0.04 0.20 -0.23 0.05 11 1 -0.19 -0.26 -0.04 -0.05 -0.01 0.01 0.38 0.48 0.00 12 1 0.17 0.05 0.04 0.42 -0.02 -0.04 -0.11 -0.01 -0.08 13 1 -0.19 -0.38 -0.08 -0.16 -0.30 -0.04 -0.20 -0.23 0.05 14 1 -0.19 0.26 0.04 -0.05 0.01 -0.01 -0.38 0.48 0.00 19 20 21 A A A Frequencies -- 1207.8922 1273.3252 1360.0353 Red. masses -- 1.0982 1.2085 1.2921 Frc consts -- 0.9440 1.1545 1.4081 IR Inten -- 0.7589 4.9888 0.5309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.01 0.03 -0.01 0.00 0.02 -0.04 0.01 2 6 0.02 0.03 0.01 0.03 0.01 0.00 -0.02 -0.04 0.01 3 6 -0.04 -0.03 0.01 -0.03 0.02 -0.02 -0.05 -0.01 0.00 4 6 0.00 -0.02 0.00 0.01 -0.06 -0.05 -0.06 0.07 0.00 5 6 0.00 -0.02 0.00 0.01 0.06 0.05 0.06 0.07 0.00 6 6 0.04 -0.03 0.01 -0.03 -0.02 0.02 0.05 -0.01 0.00 7 1 -0.21 0.37 -0.05 0.13 -0.19 0.00 -0.15 0.29 -0.03 8 1 0.21 0.37 -0.05 0.13 0.19 0.00 0.15 0.29 -0.03 9 1 -0.53 -0.04 -0.07 -0.21 0.02 0.00 0.33 -0.01 0.04 10 1 0.05 -0.12 -0.02 -0.27 0.41 0.00 0.23 -0.40 -0.03 11 1 0.04 0.05 0.00 0.10 0.37 0.06 -0.12 -0.19 -0.02 12 1 0.53 -0.04 -0.07 -0.21 -0.02 0.00 -0.33 -0.01 0.04 13 1 -0.05 -0.12 -0.02 -0.27 -0.41 0.00 -0.23 -0.40 -0.03 14 1 -0.04 0.05 0.00 0.10 -0.37 -0.06 0.12 -0.19 -0.02 22 23 24 A A A Frequencies -- 1369.4557 1409.6526 1448.0512 Red. masses -- 1.5832 1.5842 1.6795 Frc consts -- 1.7493 1.8547 2.0749 IR Inten -- 2.2957 1.4460 0.1118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.01 0.06 -0.01 -0.01 -0.13 0.02 2 6 -0.02 -0.01 0.00 0.01 0.06 -0.01 -0.01 0.13 -0.02 3 6 0.03 -0.03 -0.01 0.09 -0.04 0.02 0.10 -0.04 0.02 4 6 -0.05 0.14 -0.03 -0.09 0.06 -0.01 -0.01 0.00 0.00 5 6 -0.05 -0.14 0.03 0.09 0.06 -0.01 -0.01 0.00 0.00 6 6 0.03 0.03 0.01 -0.09 -0.04 0.02 0.10 0.04 -0.02 7 1 -0.06 0.08 -0.02 0.23 -0.38 0.03 -0.28 0.35 -0.03 8 1 -0.06 -0.08 0.02 -0.23 -0.38 0.03 -0.28 -0.35 0.03 9 1 0.14 -0.02 0.02 -0.31 -0.06 -0.04 -0.48 -0.05 -0.06 10 1 0.12 -0.10 0.01 0.15 -0.34 -0.02 -0.08 0.04 -0.08 11 1 0.26 0.59 0.05 -0.11 -0.12 -0.03 -0.11 0.02 -0.01 12 1 0.14 0.02 -0.02 0.31 -0.06 -0.04 -0.48 0.05 0.06 13 1 0.12 0.10 -0.01 -0.15 -0.34 -0.02 -0.08 -0.04 0.08 14 1 0.26 -0.59 -0.05 0.11 -0.12 -0.03 -0.11 -0.02 0.01 25 26 27 A A A Frequencies -- 1481.5996 1493.3966 1656.9626 Red. masses -- 1.0792 1.1103 7.1838 Frc consts -- 1.3957 1.4590 11.6206 IR Inten -- 1.7614 2.1716 1.6880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 -0.01 2 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 0.01 3 6 0.00 0.00 0.00 0.02 0.00 0.00 0.33 0.16 0.03 4 6 0.04 0.03 0.03 -0.05 -0.03 -0.03 -0.03 -0.03 -0.02 5 6 -0.04 0.03 0.03 -0.05 0.03 0.03 -0.03 0.03 0.02 6 6 0.00 0.00 0.00 0.02 0.00 0.00 0.33 -0.16 -0.03 7 1 0.01 -0.03 0.00 -0.03 0.03 -0.01 -0.04 -0.18 0.04 8 1 -0.01 -0.03 0.00 -0.03 -0.03 0.01 -0.04 0.18 -0.04 9 1 0.00 0.00 0.00 -0.07 -0.01 -0.01 -0.24 0.19 -0.07 10 1 -0.16 -0.11 -0.47 0.15 0.10 0.47 -0.20 0.19 -0.07 11 1 0.42 -0.24 0.09 0.43 -0.22 0.09 -0.09 -0.02 -0.01 12 1 0.00 0.00 0.00 -0.07 0.01 0.01 -0.24 -0.19 0.07 13 1 0.16 -0.11 -0.47 0.15 -0.10 -0.47 -0.20 -0.19 0.07 14 1 -0.42 -0.24 0.09 0.43 0.22 -0.09 -0.09 0.02 0.01 28 29 30 A A A Frequencies -- 1720.8427 2978.9632 2989.5828 Red. masses -- 5.4402 1.0744 1.0696 Frc consts -- 9.4918 5.6175 5.6324 IR Inten -- 0.4864 15.3307 60.3705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.01 0.00 0.01 0.01 0.05 0.02 0.01 0.05 5 6 -0.04 0.01 0.00 0.01 -0.01 -0.05 -0.02 0.01 0.05 6 6 0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.41 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.41 0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.25 -0.15 0.07 0.00 0.01 0.00 0.00 0.01 0.00 10 1 0.12 -0.03 0.10 -0.05 -0.03 0.04 -0.14 -0.09 0.09 11 1 -0.07 0.01 -0.01 -0.10 0.02 0.69 0.09 -0.01 -0.67 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 0.10 -0.05 0.03 -0.04 0.14 -0.09 0.09 14 1 0.07 0.01 -0.01 -0.10 -0.02 -0.69 -0.09 -0.01 -0.67 31 32 33 A A A Frequencies -- 3074.6258 3074.7488 3164.0491 Red. masses -- 1.0868 1.0928 1.0837 Frc consts -- 6.0530 6.0871 6.3919 IR Inten -- 39.2577 24.3540 0.1402 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 4 6 -0.04 -0.03 0.03 -0.04 -0.03 0.04 0.00 0.00 0.00 5 6 -0.04 0.03 -0.03 0.04 -0.03 0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.48 0.26 -0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.48 0.26 -0.09 9 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.43 0.05 10 1 0.54 0.35 -0.29 0.52 0.33 -0.28 -0.02 -0.01 0.01 11 1 -0.02 0.01 0.06 0.04 -0.01 -0.17 0.00 0.00 0.01 12 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.43 0.05 13 1 0.54 -0.35 0.29 -0.52 0.33 -0.28 0.02 -0.01 0.01 14 1 -0.02 -0.01 -0.06 -0.04 -0.01 -0.17 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 3170.9033 3185.6686 3194.8913 Red. masses -- 1.0860 1.0969 1.0991 Frc consts -- 6.4332 6.5585 6.6103 IR Inten -- 6.0767 53.1619 21.6583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 0.04 0.01 -0.01 -0.05 -0.02 0.01 2 6 -0.03 0.02 -0.01 -0.04 0.01 -0.01 -0.05 0.02 -0.01 3 6 0.00 -0.05 0.01 0.00 0.05 -0.01 0.00 0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.05 -0.01 0.00 0.05 -0.01 0.00 -0.04 0.00 7 1 0.35 0.19 -0.06 -0.38 -0.20 0.07 0.50 0.27 -0.09 8 1 0.35 -0.19 0.06 0.38 -0.20 0.07 0.50 -0.27 0.09 9 1 0.00 0.57 -0.06 0.00 -0.55 0.06 0.00 -0.40 0.04 10 1 0.03 0.02 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.00 -0.57 0.06 0.00 -0.55 0.06 0.00 0.40 -0.04 13 1 0.03 -0.02 0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 356.89487 357.73092 674.60516 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00107 Z 0.00000 0.00107 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24269 0.24212 0.12839 Rotational constants (GHZ): 5.05679 5.04497 2.67526 Zero-point vibrational energy 321540.9 (Joules/Mol) 76.85012 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.48 432.29 690.64 747.39 823.23 (Kelvin) 970.27 1095.97 1124.77 1232.52 1345.85 1394.54 1401.35 1425.23 1453.12 1504.72 1544.91 1693.34 1714.64 1737.89 1832.03 1956.79 1970.34 2028.17 2083.42 2131.69 2148.66 2384.00 2475.91 4286.06 4301.34 4423.70 4423.87 4552.36 4562.22 4583.46 4596.73 Zero-point correction= 0.122468 (Hartree/Particle) Thermal correction to Energy= 0.127657 Thermal correction to Enthalpy= 0.128601 Thermal correction to Gibbs Free Energy= 0.094207 Sum of electronic and zero-point Energies= -233.308494 Sum of electronic and thermal Energies= -233.303306 Sum of electronic and thermal Enthalpies= -233.302361 Sum of electronic and thermal Free Energies= -233.336756 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.106 20.037 72.389 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.957 Vibrational 78.328 14.075 7.377 Vibration 1 0.633 1.855 2.241 Vibration 2 0.693 1.673 1.414 Vibration 3 0.836 1.294 0.710 Vibration 4 0.874 1.207 0.611 Vibration 5 0.928 1.091 0.500 Q Log10(Q) Ln(Q) Total Bot 0.465665D-43 -43.331926 -99.775447 Total V=0 0.998928D+13 12.999534 29.932534 Vib (Bot) 0.157418D-55 -55.802945 -128.491030 Vib (Bot) 1 0.106120D+01 0.025797 0.059401 Vib (Bot) 2 0.632803D+00 -0.198731 -0.457596 Vib (Bot) 3 0.348410D+00 -0.457909 -1.054374 Vib (Bot) 4 0.310886D+00 -0.507399 -1.168328 Vib (Bot) 5 0.268406D+00 -0.571207 -1.315254 Vib (V=0) 0.337687D+01 0.528515 1.216951 Vib (V=0) 1 0.167309D+01 0.223520 0.514674 Vib (V=0) 2 0.130650D+01 0.116109 0.267351 Vib (V=0) 3 0.110942D+01 0.045095 0.103835 Vib (V=0) 4 0.108877D+01 0.036936 0.085049 Vib (V=0) 5 0.106749D+01 0.028363 0.065308 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105056D+06 5.021420 11.562246 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000249 0.000001643 -0.000001393 2 6 -0.000000249 -0.000001643 0.000001393 3 6 -0.000001398 0.000000838 -0.000005086 4 6 0.000003553 0.000007947 0.000007671 5 6 0.000003553 -0.000007947 -0.000007671 6 6 -0.000001398 -0.000000838 0.000005086 7 1 0.000000139 0.000000220 -0.000001512 8 1 0.000000139 -0.000000220 0.000001512 9 1 -0.000000430 -0.000000289 0.000001900 10 1 -0.000001889 0.000000047 0.000002557 11 1 0.000000275 -0.000000729 -0.000003143 12 1 -0.000000430 0.000000289 -0.000001900 13 1 -0.000001889 -0.000000047 -0.000002557 14 1 0.000000275 0.000000729 0.000003143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007947 RMS 0.000003045 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005160 RMS 0.000001394 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 --- 0.00255 0.00700 0.01188 0.01706 0.01815 Eigenvalues --- 0.02540 0.02637 0.03751 0.04042 0.04422 Eigenvalues --- 0.05126 0.07426 0.07899 0.09238 0.10023 Eigenvalues --- 0.10931 0.11351 0.12308 0.12339 0.17997 Eigenvalues --- 0.18244 0.20079 0.25827 0.27182 0.28313 Eigenvalues --- 0.31732 0.31889 0.32850 0.33583 0.33831 Eigenvalues --- 0.35673 0.35705 0.35795 0.35862 0.56395 Eigenvalues --- 0.57497 Angle between quadratic step and forces= 56.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028116 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77220 0.00000 0.00000 0.00001 0.00001 2.77221 R2 2.53798 0.00000 0.00000 0.00001 0.00001 2.53799 R3 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R4 2.53798 0.00000 0.00000 0.00001 0.00001 2.53799 R5 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R6 2.85690 0.00000 0.00000 0.00001 0.00001 2.85691 R7 2.05451 0.00000 0.00000 0.00000 0.00000 2.05451 R8 2.90858 -0.00001 0.00000 -0.00006 -0.00006 2.90852 R9 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R10 2.08400 0.00000 0.00000 0.00001 0.00001 2.08401 R11 2.85690 0.00000 0.00000 0.00001 0.00001 2.85691 R12 2.08400 0.00000 0.00000 0.00001 0.00001 2.08401 R13 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R14 2.05451 0.00000 0.00000 0.00000 0.00000 2.05451 A1 2.10692 0.00000 0.00000 -0.00002 -0.00002 2.10689 A2 2.06986 0.00000 0.00000 0.00001 0.00001 2.06986 A3 2.10624 0.00000 0.00000 0.00002 0.00002 2.10625 A4 2.10692 0.00000 0.00000 -0.00002 -0.00002 2.10689 A5 2.06986 0.00000 0.00000 0.00001 0.00001 2.06986 A6 2.10624 0.00000 0.00000 0.00002 0.00002 2.10625 A7 2.10142 0.00000 0.00000 -0.00007 -0.00007 2.10135 A8 2.10797 0.00000 0.00000 0.00002 0.00002 2.10798 A9 2.07173 0.00000 0.00000 0.00005 0.00005 2.07177 A10 1.95348 0.00000 0.00000 -0.00010 -0.00010 1.95338 A11 1.93490 0.00000 0.00000 0.00004 0.00004 1.93494 A12 1.89109 0.00000 0.00000 0.00002 0.00002 1.89111 A13 1.91975 0.00000 0.00000 0.00003 0.00003 1.91977 A14 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A15 1.84913 0.00000 0.00000 0.00002 0.00002 1.84915 A16 1.95348 0.00000 0.00000 -0.00010 -0.00010 1.95338 A17 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A18 1.91975 0.00000 0.00000 0.00003 0.00003 1.91977 A19 1.89109 0.00000 0.00000 0.00002 0.00002 1.89111 A20 1.93490 0.00000 0.00000 0.00004 0.00004 1.93494 A21 1.84913 0.00000 0.00000 0.00002 0.00002 1.84915 A22 2.10142 0.00000 0.00000 -0.00007 -0.00007 2.10135 A23 2.10797 0.00000 0.00000 0.00002 0.00002 2.10798 A24 2.07173 0.00000 0.00000 0.00005 0.00005 2.07177 D1 -0.24071 0.00000 0.00000 -0.00019 -0.00019 -0.24090 D2 2.92084 0.00000 0.00000 -0.00018 -0.00018 2.92066 D3 2.92084 0.00000 0.00000 -0.00018 -0.00018 2.92066 D4 -0.20079 0.00000 0.00000 -0.00018 -0.00018 -0.20097 D5 -0.03347 0.00000 0.00000 -0.00002 -0.00002 -0.03349 D6 -3.10502 0.00000 0.00000 0.00001 0.00001 -3.10501 D7 3.08775 0.00000 0.00000 -0.00003 -0.00003 3.08772 D8 0.01619 0.00000 0.00000 0.00000 0.00000 0.01620 D9 -0.03347 0.00000 0.00000 -0.00002 -0.00002 -0.03349 D10 -3.10502 0.00000 0.00000 0.00001 0.00001 -3.10501 D11 3.08775 0.00000 0.00000 -0.00003 -0.00003 3.08772 D12 0.01619 0.00000 0.00000 0.00000 0.00000 0.01620 D13 0.52421 0.00000 0.00000 0.00040 0.00040 0.52461 D14 2.67478 0.00000 0.00000 0.00039 0.00039 2.67516 D15 -1.58624 0.00000 0.00000 0.00045 0.00045 -1.58579 D16 -2.68598 0.00000 0.00000 0.00037 0.00037 -2.68561 D17 -0.53542 0.00000 0.00000 0.00036 0.00036 -0.53506 D18 1.48675 0.00000 0.00000 0.00042 0.00042 1.48717 D19 -0.73581 0.00000 0.00000 -0.00057 -0.00057 -0.73638 D20 1.36233 0.00000 0.00000 -0.00061 -0.00061 1.36172 D21 -2.89492 0.00000 0.00000 -0.00056 -0.00056 -2.89548 D22 -2.89492 0.00000 0.00000 -0.00056 -0.00056 -2.89548 D23 -0.79677 0.00000 0.00000 -0.00060 -0.00060 -0.79738 D24 1.22917 0.00000 0.00000 -0.00056 -0.00056 1.22861 D25 1.36233 0.00000 0.00000 -0.00061 -0.00061 1.36172 D26 -2.82271 0.00000 0.00000 -0.00065 -0.00065 -2.82336 D27 -0.79677 0.00000 0.00000 -0.00060 -0.00060 -0.79738 D28 0.52421 0.00000 0.00000 0.00040 0.00040 0.52461 D29 -2.68598 0.00000 0.00000 0.00037 0.00037 -2.68561 D30 -1.58624 0.00000 0.00000 0.00045 0.00045 -1.58579 D31 1.48675 0.00000 0.00000 0.00042 0.00042 1.48717 D32 2.67478 0.00000 0.00000 0.00039 0.00039 2.67516 D33 -0.53542 0.00000 0.00000 0.00036 0.00036 -0.53506 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000951 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-7.340296D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.467 -DE/DX = 0.0 ! ! R2 R(1,6) 1.343 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(2,3) 1.343 -DE/DX = 0.0 ! ! R5 R(2,8) 1.087 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5118 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0872 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5392 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0955 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1028 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5118 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1028 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0955 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7174 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.594 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.6786 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7174 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.594 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.6786 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4025 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.7776 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.7012 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9263 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.8616 -DE/DX = 0.0 ! ! A12 A(3,4,14) 108.3514 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.9933 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.5645 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9473 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9263 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.5645 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.9933 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.3514 -DE/DX = 0.0 ! ! A20 A(6,5,13) 110.8616 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9473 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4025 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.7776 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.7012 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -13.7919 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.3519 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 167.3519 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -11.5044 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.9175 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -177.9045 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 176.9148 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.9278 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9175 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -177.9045 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 176.9148 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.9278 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 30.0353 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 153.2536 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -90.885 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -153.8953 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -30.6771 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 85.1844 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -42.1589 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 78.0558 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -165.8665 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -165.8665 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -45.6518 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 70.426 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 78.0558 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -161.7295 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) -45.6518 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 30.0353 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -153.8953 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -90.885 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 85.1844 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 153.2536 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 10 minutes 13.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 15:46:18 2018.