Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5396. 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 07-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\cyclohexadiene B3LYP .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultr afine pop=full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.13845 1.43034 -0.07036 C 1.22552 0.78025 0.14057 C 1.22552 -0.78025 -0.14056 C -0.13667 -1.42578 0.11789 C -1.33936 -0.64036 0.46023 C -1.28257 0.73362 -0.07037 H -0.14569 2.49925 0.15119 H 2.02627 1.30311 -0.50843 H 1.54441 -1.00194 -1.23127 H -0.15483 -2.51437 0.19748 H -2.30459 -1.14864 0.49099 H -2.20729 1.19801 -0.41704 H 1.5444 1.00193 1.23129 H 2.02626 -1.30311 0.50845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5256 estimate D2E/DX2 ! ! R2 R(1,6) 1.3396 estimate D2E/DX2 ! ! R3 R(1,7) 1.0916 estimate D2E/DX2 ! ! R4 R(2,3) 1.5856 estimate D2E/DX2 ! ! R5 R(2,8) 1.1558 estimate D2E/DX2 ! ! R6 R(2,13) 1.1578 estimate D2E/DX2 ! ! R7 R(3,4) 1.5294 estimate D2E/DX2 ! ! R8 R(3,9) 1.1578 estimate D2E/DX2 ! ! R9 R(3,14) 1.1558 estimate D2E/DX2 ! ! R10 R(4,5) 1.4767 estimate D2E/DX2 ! ! R11 R(4,10) 1.0916 estimate D2E/DX2 ! ! R12 R(5,6) 1.474 estimate D2E/DX2 ! ! R13 R(5,11) 1.0913 estimate D2E/DX2 ! ! R14 R(6,12) 1.0913 estimate D2E/DX2 ! ! A1 A(2,1,6) 122.8179 estimate D2E/DX2 ! ! A2 A(2,1,7) 113.2726 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.2395 estimate D2E/DX2 ! ! A4 A(1,2,3) 113.2568 estimate D2E/DX2 ! ! A5 A(1,2,8) 110.4268 estimate D2E/DX2 ! ! A6 A(1,2,13) 107.1515 estimate D2E/DX2 ! ! A7 A(3,2,8) 110.2226 estimate D2E/DX2 ! ! A8 A(3,2,13) 110.8221 estimate D2E/DX2 ! ! A9 A(8,2,13) 104.5695 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.6707 estimate D2E/DX2 ! ! A11 A(2,3,9) 110.8222 estimate D2E/DX2 ! ! A12 A(2,3,14) 110.2225 estimate D2E/DX2 ! ! A13 A(4,3,9) 108.8866 estimate D2E/DX2 ! ! A14 A(4,3,14) 109.3439 estimate D2E/DX2 ! ! A15 A(9,3,14) 104.5695 estimate D2E/DX2 ! ! A16 A(3,4,5) 122.6899 estimate D2E/DX2 ! ! A17 A(3,4,10) 116.6179 estimate D2E/DX2 ! ! A18 A(5,4,10) 119.9963 estimate D2E/DX2 ! ! A19 A(4,5,6) 112.3934 estimate D2E/DX2 ! ! A20 A(4,5,11) 118.6315 estimate D2E/DX2 ! ! A21 A(6,5,11) 118.5794 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.1804 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.1587 estimate D2E/DX2 ! ! A24 A(5,6,12) 118.5794 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 19.9292 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 144.092 estimate D2E/DX2 ! ! D3 D(6,1,2,13) -102.5879 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 178.3185 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -57.5186 estimate D2E/DX2 ! ! D6 D(7,1,2,13) 55.8014 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 15.4146 estimate D2E/DX2 ! ! D8 D(2,1,6,12) -167.914 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -141.53 estimate D2E/DX2 ! ! D10 D(7,1,6,12) 35.1414 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -28.4662 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 93.8215 estimate D2E/DX2 ! ! D13 D(1,2,3,14) -150.9071 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -152.7403 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -30.4526 estimate D2E/DX2 ! ! D16 D(8,2,3,14) 84.8188 estimate D2E/DX2 ! ! D17 D(13,2,3,4) 91.9884 estimate D2E/DX2 ! ! D18 D(13,2,3,9) -145.7239 estimate D2E/DX2 ! ! D19 D(13,2,3,14) -30.4526 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 5.7035 estimate D2E/DX2 ! ! D21 D(2,3,4,10) -164.7223 estimate D2E/DX2 ! ! D22 D(9,3,4,5) -117.6675 estimate D2E/DX2 ! ! D23 D(9,3,4,10) 71.9067 estimate D2E/DX2 ! ! D24 D(14,3,4,5) 128.6369 estimate D2E/DX2 ! ! D25 D(14,3,4,10) -41.7889 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 26.8327 estimate D2E/DX2 ! ! D27 D(3,4,5,11) 171.3624 estimate D2E/DX2 ! ! D28 D(10,4,5,6) -163.0536 estimate D2E/DX2 ! ! D29 D(10,4,5,11) -18.5239 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -38.8288 estimate D2E/DX2 ! ! D31 D(4,5,6,12) 144.4486 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 176.6212 estimate D2E/DX2 ! ! D33 D(11,5,6,12) -0.1014 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138450 1.430340 -0.070361 2 6 0 1.225517 0.780246 0.140570 3 6 0 1.225517 -0.780246 -0.140560 4 6 0 -0.136672 -1.425781 0.117887 5 6 0 -1.339362 -0.640362 0.460234 6 6 0 -1.282567 0.733619 -0.070373 7 1 0 -0.145686 2.499246 0.151193 8 1 0 2.026268 1.303107 -0.508428 9 1 0 1.544414 -1.001935 -1.231274 10 1 0 -0.154833 -2.514373 0.197477 11 1 0 -2.304591 -1.148638 0.490987 12 1 0 -2.207292 1.198015 -0.417044 13 1 0 1.544404 1.001934 1.231291 14 1 0 2.026258 -1.303106 0.508445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525621 0.000000 3 C 2.598466 1.585613 0.000000 4 C 2.862319 2.592803 1.529402 0.000000 5 C 2.451842 2.949392 2.638015 1.476667 0.000000 6 C 1.339561 2.517371 2.930392 2.451841 1.473972 7 H 1.091649 2.198925 3.566565 3.925179 3.373056 8 H 2.212260 1.155761 2.262054 3.537995 4.005352 9 H 3.177375 2.271524 1.157799 2.196801 3.362752 10 H 3.953830 3.572551 2.242060 1.091649 2.232503 11 H 3.414441 4.037951 3.605028 2.217179 1.091310 12 H 2.110515 3.502805 3.971667 3.384955 2.214170 13 H 2.170214 1.157803 2.271526 3.155865 3.407018 14 H 3.534502 2.262051 1.155758 2.201329 3.430590 6 7 8 9 10 6 C 0.000000 7 H 2.111641 0.000000 8 H 3.385941 2.565781 0.000000 9 H 3.514493 4.126248 2.463312 0.000000 10 H 3.448620 5.013841 4.452938 2.686306 0.000000 11 H 2.214170 4.252456 5.076044 4.219306 2.563756 12 H 1.091312 2.503261 4.235851 4.424709 4.286263 13 H 3.123794 2.502990 1.830169 3.174857 4.039876 14 H 3.928308 4.393501 2.797566 1.830164 2.514165 11 12 13 14 11 H 0.000000 12 H 2.518087 0.000000 13 H 4.470769 4.102521 0.000000 14 H 4.333638 5.003507 2.463311 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239743 -1.406486 -0.080905 2 6 0 -1.159441 -0.857938 0.181585 3 6 0 -1.305052 0.680951 -0.171667 4 6 0 0.011177 1.446175 -0.026610 5 6 0 1.292413 0.778494 0.278647 6 6 0 1.320145 -0.621130 -0.182742 7 1 0 0.348322 -2.458520 0.189528 8 1 0 -1.949342 -1.476123 -0.392599 9 1 0 -1.702395 0.819823 -1.250246 10 1 0 -0.056754 2.535365 0.000761 11 1 0 2.212238 1.363494 0.227122 12 1 0 2.259204 -1.027070 -0.562665 13 1 0 -1.396651 -1.047989 1.298777 14 1 0 -2.108532 1.170621 0.499467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9425335 4.6879900 2.5580910 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.453048570737 -2.657873408702 -0.152887349163 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.453048570737 -2.657873408702 -0.152887349163 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.453048570737 -2.657873408702 -0.152887349163 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.453048570737 -2.657873408702 -0.152887349163 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.191025064976 -1.621267902539 0.343145683786 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 -2.191025064976 -1.621267902539 0.343145683786 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 -2.191025064976 -1.621267902539 0.343145683786 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.191025064976 -1.621267902539 0.343145683786 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.466191720486 1.286810999598 -0.324403755404 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.466191720486 1.286810999598 -0.324403755404 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.466191720486 1.286810999598 -0.324403755404 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.466191720486 1.286810999598 -0.324403755404 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.021121424852 2.732875490799 -0.050284708685 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 0.021121424852 2.732875490799 -0.050284708685 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 0.021121424852 2.732875490799 -0.050284708685 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.021121424852 2.732875490799 -0.050284708685 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.442306627910 1.471140013334 0.526566314714 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 2.442306627910 1.471140013334 0.526566314714 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 2.442306627910 1.471140013334 0.526566314714 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.442306627910 1.471140013334 0.526566314714 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.494712549700 -1.173765097332 -0.345331389528 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.494712549700 -1.173765097332 -0.345331389528 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.494712549700 -1.173765097332 -0.345331389528 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.494712549700 -1.173765097332 -0.345331389528 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.658232513266 -4.645929107339 0.358156812388 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.658232513266 -4.645929107339 0.358156812388 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -3.683722074539 -2.789468443211 -0.741905063486 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -3.683722074539 -2.789468443211 -0.741905063486 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -3.217061119949 1.549240947280 -2.362621647987 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -3.217061119949 1.549240947280 -2.362621647987 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.107249029615 4.791145364022 0.001437731767 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.107249029615 4.791145364022 0.001437731767 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 4.180523675218 2.576630149131 0.429197601494 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 4.180523675218 2.576630149131 0.429197601494 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 4.269276985022 -1.940880303968 -1.063283349969 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 4.269276985022 -1.940880303968 -1.063283349969 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.639287973149 -1.980411820265 2.454333191556 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.639287973149 -1.980411820265 2.454333191556 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.984547302670 2.212152643399 0.943855949920 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.984547302670 2.212152643399 0.943855949920 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 213.3942908661 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 2.30D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.365782099 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0129 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20751 -10.20730 -10.20024 -10.19641 -10.18181 Alpha occ. eigenvalues -- -10.17715 -0.81653 -0.73164 -0.71888 -0.60591 Alpha occ. eigenvalues -- -0.57855 -0.48997 -0.47545 -0.43481 -0.41080 Alpha occ. eigenvalues -- -0.39547 -0.38610 -0.35416 -0.33220 -0.32372 Alpha occ. eigenvalues -- -0.28050 -0.18912 Alpha virt. eigenvalues -- -0.03725 0.05146 0.08716 0.12169 0.13219 Alpha virt. eigenvalues -- 0.14214 0.15929 0.16373 0.18522 0.20199 Alpha virt. eigenvalues -- 0.21707 0.24843 0.25287 0.31487 0.40117 Alpha virt. eigenvalues -- 0.45758 0.50143 0.53044 0.53991 0.57741 Alpha virt. eigenvalues -- 0.58521 0.60847 0.60986 0.62306 0.64085 Alpha virt. eigenvalues -- 0.65684 0.66786 0.69679 0.72571 0.74780 Alpha virt. eigenvalues -- 0.80275 0.82931 0.83896 0.85407 0.87091 Alpha virt. eigenvalues -- 0.88075 0.89654 0.91019 0.93423 0.93633 Alpha virt. eigenvalues -- 0.98756 1.02509 1.03015 1.09524 1.12946 Alpha virt. eigenvalues -- 1.18699 1.29328 1.39855 1.53329 1.55262 Alpha virt. eigenvalues -- 1.61765 1.68538 1.69756 1.73836 1.82149 Alpha virt. eigenvalues -- 1.84630 1.86817 1.88939 1.91031 1.96302 Alpha virt. eigenvalues -- 1.99363 2.01140 2.05639 2.19261 2.21149 Alpha virt. eigenvalues -- 2.23424 2.31533 2.33516 2.35918 2.40570 Alpha virt. eigenvalues -- 2.45869 2.49373 2.54281 2.62505 2.69211 Alpha virt. eigenvalues -- 2.69360 2.90422 3.03976 4.03986 4.15433 Alpha virt. eigenvalues -- 4.17270 4.35649 4.37299 4.57825 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.20751 -10.20730 -10.20024 -10.19641 -10.18181 1 1 C 1S -0.00005 -0.00004 0.00465 0.00011 0.08907 2 2S -0.00004 -0.00001 -0.00010 -0.00014 0.00383 3 2PX 0.00006 -0.00005 0.00016 -0.00001 -0.00029 4 2PY -0.00011 0.00007 -0.00007 0.00000 -0.00023 5 2PZ 0.00002 -0.00001 0.00001 -0.00006 0.00005 6 3S -0.00085 0.00135 0.00602 0.00010 0.00468 7 3PX -0.00008 0.00033 -0.00277 0.00101 0.00139 8 3PY -0.00014 0.00042 0.00209 -0.00036 0.00215 9 3PZ -0.00017 0.00007 0.00041 0.00007 0.00002 10 4XX 0.00000 0.00005 -0.00045 0.00003 -0.00114 11 4YY -0.00001 0.00000 -0.00016 0.00004 -0.00102 12 4ZZ -0.00005 0.00001 -0.00026 -0.00006 -0.00101 13 4XY 0.00001 0.00002 0.00009 0.00007 -0.00004 14 4XZ -0.00001 0.00003 0.00006 -0.00002 0.00005 15 4YZ -0.00004 0.00003 -0.00001 0.00003 0.00000 16 2 C 1S 0.00719 -0.00731 0.99308 0.00075 -0.00049 17 2S 0.00006 -0.00014 0.04960 -0.00017 -0.00002 18 2PX -0.00001 -0.00001 0.00005 -0.00005 -0.00007 19 2PY -0.00010 -0.00003 0.00004 -0.00002 0.00003 20 2PZ -0.00001 -0.00003 0.00000 -0.00002 0.00005 21 3S 0.00344 -0.00402 -0.02025 0.00167 -0.00074 22 3PX 0.00014 -0.00016 -0.00176 0.00059 -0.00030 23 3PY 0.00155 -0.00181 -0.00084 0.00030 -0.00029 24 3PZ -0.00021 0.00052 0.00051 -0.00021 -0.00005 25 4XX -0.00020 0.00022 -0.00880 -0.00007 0.00003 26 4YY -0.00038 0.00034 -0.00882 -0.00006 0.00003 27 4ZZ -0.00023 0.00017 -0.00869 -0.00010 -0.00001 28 4XY 0.00004 -0.00002 0.00002 -0.00001 0.00002 29 4XZ -0.00001 0.00004 0.00005 -0.00002 0.00000 30 4YZ 0.00003 -0.00005 0.00006 -0.00002 0.00002 31 3 C 1S 0.71695 -0.68717 -0.01056 0.00027 0.00006 32 2S 0.03561 -0.03442 -0.00092 0.00006 -0.00011 33 2PX -0.00009 -0.00025 0.00000 -0.00004 -0.00007 34 2PY -0.00002 -0.00009 0.00006 -0.00003 0.00000 35 2PZ -0.00005 -0.00005 -0.00002 -0.00006 0.00004 36 3S -0.01160 0.01654 0.00591 -0.00098 0.00064 37 3PX 0.00005 0.00268 0.00082 -0.00052 0.00022 38 3PY 0.00054 -0.00016 -0.00232 0.00062 -0.00001 39 3PZ 0.00004 0.00069 0.00060 0.00017 -0.00003 40 4XX -0.00662 0.00582 -0.00008 0.00001 -0.00006 41 4YY -0.00656 0.00592 -0.00036 0.00003 -0.00001 42 4ZZ -0.00634 0.00591 -0.00011 -0.00002 -0.00006 43 4XY -0.00015 -0.00017 -0.00001 0.00003 0.00002 44 4XZ -0.00004 0.00001 0.00003 -0.00001 0.00001 45 4YZ 0.00002 -0.00005 0.00007 0.00002 0.00000 46 4 C 1S 0.68679 0.71692 0.00031 -0.01502 0.00013 47 2S 0.03334 0.03526 0.00002 -0.00104 -0.00022 48 2PX -0.00007 -0.00028 0.00005 -0.00022 -0.00006 49 2PY 0.00004 -0.00011 0.00011 0.00010 0.00010 50 2PZ 0.00012 0.00011 -0.00003 -0.00005 0.00006 51 3S -0.00544 -0.01420 -0.00177 0.00510 0.00017 52 3PX -0.00150 0.00164 -0.00022 0.00192 0.00056 53 3PY -0.00046 0.00284 0.00073 -0.00151 -0.00052 54 3PZ -0.00041 -0.00027 -0.00004 0.00007 -0.00013 55 4XX -0.00656 -0.00628 -0.00003 -0.00023 0.00000 56 4YY -0.00638 -0.00640 0.00001 -0.00007 0.00001 57 4ZZ -0.00655 -0.00653 -0.00004 -0.00004 -0.00010 58 4XY -0.00014 0.00007 0.00001 0.00011 -0.00007 59 4XZ 0.00000 0.00004 0.00001 -0.00012 0.00002 60 4YZ -0.00001 0.00005 -0.00002 0.00004 0.00005 61 5 C 1S 0.01001 0.01082 -0.00085 0.99277 -0.01067 62 2S 0.00034 0.00031 -0.00029 0.04888 -0.00067 63 2PX 0.00022 0.00013 0.00011 0.00007 0.00000 64 2PY -0.00008 -0.00003 0.00004 -0.00011 0.00023 65 2PZ 0.00006 0.00000 -0.00003 -0.00038 0.00007 66 3S 0.00155 0.00354 0.00244 -0.01606 0.00376 67 3PX -0.00078 -0.00208 -0.00122 0.00126 0.00002 68 3PY 0.00107 -0.00031 -0.00088 0.00085 -0.00195 69 3PZ -0.00005 -0.00025 -0.00042 0.00194 -0.00034 70 4XX -0.00034 -0.00033 -0.00006 -0.00903 -0.00009 71 4YY -0.00026 -0.00032 -0.00003 -0.00901 -0.00033 72 4ZZ -0.00021 -0.00020 -0.00012 -0.00921 -0.00005 73 4XY 0.00008 0.00011 -0.00003 0.00006 0.00008 74 4XZ -0.00007 -0.00004 0.00005 -0.00005 0.00003 75 4YZ 0.00000 0.00007 0.00004 -0.00003 -0.00016 76 6 C 1S -0.00011 0.00005 0.00006 0.01046 0.98870 77 2S -0.00024 -0.00003 0.00002 0.00033 0.04922 78 2PX 0.00006 -0.00004 0.00006 -0.00001 -0.00014 79 2PY -0.00006 -0.00005 0.00001 -0.00025 0.00019 80 2PZ 0.00002 0.00001 -0.00003 -0.00008 0.00004 81 3S 0.00127 -0.00136 -0.00187 0.00398 -0.01529 82 3PX -0.00048 0.00078 0.00100 0.00008 0.00202 83 3PY 0.00047 0.00009 -0.00126 0.00274 -0.00081 84 3PZ 0.00020 -0.00036 -0.00037 0.00035 -0.00087 85 4XX -0.00004 0.00002 0.00003 -0.00027 -0.00916 86 4YY 0.00001 0.00001 0.00005 -0.00053 -0.00918 87 4ZZ -0.00012 -0.00002 -0.00003 -0.00027 -0.00948 88 4XY -0.00002 -0.00008 0.00003 -0.00005 0.00015 89 4XZ 0.00002 0.00005 -0.00001 -0.00003 -0.00009 90 4YZ 0.00002 0.00000 -0.00002 -0.00016 0.00004 91 7 H 1S 0.00001 -0.00001 -0.00009 -0.00005 -0.00010 92 2S 0.00024 -0.00011 0.00035 -0.00015 0.00054 93 8 H 1S -0.00010 0.00013 0.00010 -0.00005 -0.00001 94 2S 0.00004 0.00014 0.00244 0.00011 0.00002 95 9 H 1S -0.00003 -0.00020 -0.00024 0.00008 -0.00002 96 2S 0.00214 -0.00141 0.00004 0.00002 -0.00009 97 10 H 1S -0.00034 -0.00022 -0.00001 -0.00006 0.00002 98 2S 0.00144 0.00104 0.00005 0.00008 0.00037 99 11 H 1S -0.00008 0.00003 0.00003 -0.00026 -0.00006 100 2S -0.00002 0.00035 0.00044 0.00216 -0.00003 101 12 H 1S 0.00001 -0.00002 -0.00007 -0.00011 -0.00039 102 2S 0.00019 -0.00018 -0.00025 0.00004 0.00154 103 13 H 1S -0.00018 0.00018 0.00016 -0.00006 0.00004 104 2S -0.00004 -0.00014 0.00253 0.00000 0.00005 105 14 H 1S -0.00003 -0.00019 -0.00018 -0.00002 -0.00002 106 2S 0.00195 -0.00150 -0.00011 -0.00015 0.00009 6 7 8 9 10 O O O O O Eigenvalues -- -10.17715 -0.81653 -0.73164 -0.71888 -0.60591 1 1 C 1S 0.98880 -0.10211 0.08023 0.09169 0.03502 2 2S 0.04933 0.19485 -0.15597 -0.17930 -0.07035 3 2PX 0.00001 0.01549 -0.09614 0.05624 -0.17554 4 2PY 0.00021 0.05662 -0.02697 0.00215 -0.01471 5 2PZ 0.00018 0.00875 0.00158 -0.01814 0.02986 6 3S -0.01642 0.12800 -0.12452 -0.13528 -0.06135 7 3PX -0.00017 -0.00068 -0.01321 0.01153 -0.03694 8 3PY -0.00251 0.00340 -0.00144 0.01033 0.00221 9 3PZ -0.00070 0.00314 -0.00191 -0.00594 0.00679 10 4XX -0.00908 0.00307 0.00108 -0.00360 0.00389 11 4YY -0.00920 0.00197 -0.00110 0.00062 -0.00109 12 4ZZ -0.00941 -0.01024 0.00760 0.00774 0.00338 13 4XY 0.00020 0.00169 -0.00790 0.00493 -0.00738 14 4XZ -0.00005 -0.00200 0.00020 0.00281 -0.00176 15 4YZ -0.00012 -0.00122 0.00220 0.00173 0.00270 16 2 C 1S -0.00488 -0.08555 -0.05109 0.11620 -0.10571 17 2S -0.00044 0.16057 0.09965 -0.22520 0.21269 18 2PX -0.00020 0.03925 -0.04377 -0.02695 -0.02112 19 2PY 0.00002 0.01863 0.06460 0.02867 -0.07791 20 2PZ 0.00005 -0.01055 -0.00614 0.00446 0.02616 21 3S 0.00418 0.13217 0.08724 -0.20765 0.21952 22 3PX 0.00222 0.00784 -0.01121 -0.00155 -0.01362 23 3PY 0.00010 0.00397 0.01070 0.01134 -0.03376 24 3PZ -0.00026 0.00086 -0.00112 -0.00045 0.01390 25 4XX -0.00034 0.00253 -0.00788 -0.00207 -0.00261 26 4YY -0.00018 0.00106 0.00741 0.00359 -0.00830 27 4ZZ -0.00006 -0.00346 -0.00024 0.00122 0.00341 28 4XY 0.00018 -0.00078 0.00208 0.00187 0.00386 29 4XZ 0.00008 -0.00116 0.00173 0.00035 0.00165 30 4YZ -0.00005 -0.00106 -0.00251 -0.00060 0.00275 31 3 C 1S 0.00004 -0.08222 -0.13224 0.00996 0.08375 32 2S -0.00003 0.15593 0.25658 -0.01918 -0.16876 33 2PX -0.00002 0.03745 0.01844 0.04119 0.00769 34 2PY 0.00010 -0.01489 0.01238 0.07842 -0.10805 35 2PZ 0.00007 0.00908 0.00661 -0.00500 0.02675 36 3S -0.00054 0.12343 0.23491 -0.01753 -0.17551 37 3PX -0.00014 0.00523 -0.00178 0.00845 0.00924 38 3PY 0.00003 -0.00132 0.00779 0.01762 -0.04049 39 3PZ -0.00050 -0.00147 0.00064 -0.00137 0.01256 40 4XX 0.00002 0.00132 -0.00040 0.00681 -0.00101 41 4YY -0.00002 0.00160 -0.00092 -0.00658 0.00989 42 4ZZ -0.00003 -0.00317 -0.00146 -0.00045 -0.00287 43 4XY -0.00001 0.00028 0.00155 0.00560 -0.00027 44 4XZ -0.00002 0.00087 0.00016 0.00070 0.00086 45 4YZ -0.00001 -0.00081 0.00008 0.00258 -0.00356 46 4 C 1S 0.00005 -0.08238 -0.07546 -0.10324 0.00459 47 2S 0.00001 0.16010 0.15074 0.20559 -0.01003 48 2PX 0.00000 0.00128 -0.08377 0.05972 0.15663 49 2PY -0.00001 -0.04350 -0.00761 -0.00647 -0.00782 50 2PZ 0.00000 0.00463 -0.00506 0.01364 0.03000 51 3S 0.00024 0.10890 0.11604 0.16692 -0.00086 52 3PX -0.00007 -0.00210 -0.01366 0.00776 0.03974 53 3PY 0.00017 -0.00735 0.00644 0.00221 -0.00403 54 3PZ 0.00011 0.00120 -0.00010 0.00315 0.00938 55 4XX 0.00003 0.00341 0.00259 0.00178 -0.00029 56 4YY -0.00002 0.00236 0.00126 0.00111 -0.00048 57 4ZZ -0.00001 -0.00865 -0.00720 -0.00959 0.00089 58 4XY 0.00002 -0.00020 0.00726 -0.00587 -0.00751 59 4XZ -0.00002 0.00216 0.00135 0.00290 0.00091 60 4YZ -0.00002 -0.00036 0.00068 -0.00076 -0.00190 61 5 C 1S 0.00082 -0.08707 0.03805 -0.11900 -0.09581 62 2S -0.00009 0.16837 -0.07505 0.23662 0.19682 63 2PX 0.00004 -0.03605 -0.03840 -0.02823 0.02047 64 2PY 0.00009 -0.03364 0.07223 0.02368 0.06792 65 2PZ -0.00002 -0.02843 0.01569 -0.03283 -0.01018 66 3S -0.00077 0.11782 -0.05903 0.18795 0.17398 67 3PX -0.00001 -0.00530 -0.00468 0.00374 0.01950 68 3PY 0.00001 -0.00408 0.01220 0.00869 0.02251 69 3PZ 0.00008 -0.00599 0.00308 -0.00817 -0.00057 70 4XX 0.00001 0.00170 0.00563 0.00409 0.00326 71 4YY 0.00008 0.00365 -0.00718 -0.00166 -0.00576 72 4ZZ -0.00004 -0.00821 0.00327 -0.01039 -0.00821 73 4XY 0.00003 0.00048 -0.00344 -0.00140 0.00348 74 4XZ -0.00003 0.00197 0.00116 0.00184 -0.00025 75 4YZ 0.00005 0.00295 -0.00437 0.00054 -0.00210 76 6 C 1S -0.08957 -0.10621 0.12014 -0.01751 0.06999 77 2S -0.00504 0.20408 -0.23626 0.03414 -0.14055 78 2PX 0.00036 -0.05643 0.03088 0.04972 0.02987 79 2PY 0.00016 0.00965 0.02564 0.10175 0.13820 80 2PZ -0.00004 0.01649 -0.00980 0.00983 0.02678 81 3S 0.00701 0.13549 -0.17228 0.02458 -0.12134 82 3PX -0.00275 -0.00284 -0.01142 0.00783 -0.00716 83 3PY -0.00074 0.00178 0.00476 0.01826 0.03566 84 3PZ 0.00059 0.00073 0.00202 0.00313 0.01100 85 4XX 0.00056 0.00217 -0.00124 -0.00548 -0.00372 86 4YY 0.00051 0.00166 0.00056 0.00720 0.00790 87 4ZZ 0.00072 -0.00991 0.01000 -0.00114 0.00564 88 4XY -0.00008 0.00185 -0.00323 -0.00519 -0.00177 89 4XZ -0.00001 -0.00342 0.00400 0.00011 0.00276 90 4YZ -0.00001 0.00334 -0.00312 0.00406 0.00133 91 7 H 1S -0.00031 0.04357 -0.04603 -0.06136 -0.02481 92 2S 0.00173 0.00465 -0.00996 -0.01363 -0.00815 93 8 H 1S -0.00009 0.03626 0.03028 -0.07057 0.09405 94 2S 0.00033 0.00484 0.00748 -0.01609 0.03763 95 9 H 1S -0.00003 0.03692 0.07550 -0.00638 -0.07731 96 2S -0.00022 0.00295 0.01643 -0.00313 -0.02870 97 10 H 1S -0.00002 0.03575 0.04954 0.06684 -0.01096 98 2S -0.00013 0.00654 0.01004 0.01764 -0.00513 99 11 H 1S 0.00001 0.03725 -0.02354 0.07714 0.10041 100 2S 0.00026 0.00505 -0.00696 0.01810 0.03971 101 12 H 1S 0.00002 0.04400 -0.07106 0.01253 -0.06909 102 2S 0.00021 0.00444 -0.01244 0.00526 -0.02400 103 13 H 1S -0.00023 0.03877 0.02798 -0.06831 0.09284 104 2S 0.00039 0.00292 0.00766 -0.01521 0.03531 105 14 H 1S 0.00005 0.03607 0.07848 -0.00573 -0.07547 106 2S 0.00021 0.00499 0.01705 -0.00248 -0.03038 11 12 13 14 15 O O O O O Eigenvalues -- -0.57855 -0.48997 -0.47545 -0.43481 -0.41080 1 1 C 1S -0.09131 0.00542 -0.06955 -0.00311 -0.01348 2 2S 0.18607 -0.01100 0.14404 0.00349 0.02981 3 2PX -0.02369 -0.01237 -0.04234 0.05628 0.23082 4 2PY -0.06853 0.21359 -0.11865 -0.04537 0.17559 5 2PZ 0.02427 -0.01114 0.03402 0.10225 -0.08174 6 3S 0.15067 -0.03142 0.15311 0.02743 0.01865 7 3PX -0.01485 -0.01247 -0.01978 0.01585 0.06877 8 3PY -0.03802 0.06727 -0.04927 -0.00162 0.04196 9 3PZ 0.00873 -0.00178 0.01266 0.05159 -0.02982 10 4XX -0.00638 -0.00291 -0.01284 -0.00534 0.00162 11 4YY 0.00313 -0.00082 0.00976 0.00357 -0.00681 12 4ZZ -0.00659 -0.00101 -0.00515 0.00183 -0.00186 13 4XY -0.00278 0.00202 -0.00400 0.00058 0.00671 14 4XZ -0.00077 0.00069 0.00367 -0.00280 0.00124 15 4YZ -0.00365 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0.00957 0.04293 25 4XX -0.56357 -0.77920 0.67592 -1.03744 0.25299 26 4YY -0.48323 -0.88983 0.50960 -0.95983 0.45835 27 4ZZ -0.56721 -0.94246 0.63346 -0.92897 0.35759 28 4XY -0.03317 -0.07072 -0.02439 0.07746 0.04160 29 4XZ -0.00751 -0.04044 -0.00727 0.03897 0.03464 30 4YZ -0.02146 0.00842 0.03368 -0.02306 -0.05789 31 3 C 1S -0.19575 -0.05042 0.25097 -0.03753 -0.30108 32 2S 1.13449 0.36136 -1.37136 0.23173 1.59619 33 2PX 0.05110 -0.04906 0.01987 -0.06295 -0.05358 34 2PY 0.01035 -0.06177 -0.00470 -0.04227 0.01934 35 2PZ 0.01123 -0.02059 -0.00517 0.00759 -0.01489 36 3S 0.66472 0.09587 -1.04915 0.16287 2.10312 37 3PX -0.06000 0.01832 0.01016 0.14391 0.18793 38 3PY 0.03366 0.11865 -0.10814 0.09350 -0.07802 39 3PZ -0.03541 0.08045 0.02749 -0.04807 0.03095 40 4XX -0.66174 -0.32276 0.92149 -0.26047 -1.15308 41 4YY -0.68041 -0.12445 0.86911 -0.09599 -1.20102 42 4ZZ -0.76254 -0.20182 0.97964 -0.13510 -1.10967 43 4XY 0.06179 -0.08665 -0.02451 -0.11330 -0.05307 44 4XZ 0.01500 -0.00662 -0.00850 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0.00000 104 2S 0.00408 0.00000 0.00003 0.00000 -0.00002 105 14 H 1S -0.00715 -0.00001 -0.00052 0.00000 0.00000 106 2S -0.02379 -0.00052 -0.00243 0.00000 -0.00003 101 102 103 104 105 101 12 H 1S 0.21642 102 2S 0.11415 0.16044 103 13 H 1S 0.00000 0.00000 0.20779 104 2S 0.00000 -0.00019 0.11900 0.18207 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00130 0.20777 106 2S 0.00000 0.00000 -0.00103 -0.00642 0.11497 106 106 2S 0.16349 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70423 3 2PX 0.72695 4 2PY 0.73692 5 2PZ 0.58399 6 3S 0.52327 7 3PX 0.17365 8 3PY 0.23819 9 3PZ 0.42383 10 4XX 0.00029 11 4YY 0.01201 12 4ZZ -0.02236 13 4XY 0.00921 14 4XZ 0.00613 15 4YZ 0.00337 16 2 C 1S 1.99214 17 2S 0.67567 18 2PX 0.69347 19 2PY 0.66705 20 2PZ 0.68295 21 3S 0.63949 22 3PX 0.29933 23 3PY 0.27030 24 3PZ 0.34771 25 4XX 0.00021 26 4YY -0.00172 27 4ZZ 0.00423 28 4XY 0.00880 29 4XZ 0.00632 30 4YZ 0.00514 31 3 C 1S 1.99212 32 2S 0.67532 33 2PX 0.68240 34 2PY 0.67590 35 2PZ 0.68435 36 3S 0.63939 37 3PX 0.29877 38 3PY 0.26826 39 3PZ 0.34664 40 4XX -0.00028 41 4YY -0.00248 42 4ZZ 0.00396 43 4XY 0.00894 44 4XZ 0.00786 45 4YZ 0.00500 46 4 C 1S 1.99189 47 2S 0.71523 48 2PX 0.71295 49 2PY 0.72821 50 2PZ 0.51551 51 3S 0.57699 52 3PX 0.19906 53 3PY 0.24604 54 3PZ 0.42397 55 4XX 0.00034 56 4YY 0.01376 57 4ZZ -0.02326 58 4XY 0.00829 59 4XZ 0.00521 60 4YZ 0.00125 61 5 C 1S 1.99192 62 2S 0.70913 63 2PX 0.71814 64 2PY 0.71671 65 2PZ 0.55822 66 3S 0.57564 67 3PX 0.21052 68 3PY 0.20200 69 3PZ 0.45889 70 4XX 0.00859 71 4YY 0.00097 72 4ZZ -0.02268 73 4XY 0.01149 74 4XZ 0.00306 75 4YZ 0.00583 76 6 C 1S 1.99183 77 2S 0.70803 78 2PX 0.74381 79 2PY 0.73502 80 2PZ 0.58142 81 3S 0.51673 82 3PX 0.25267 83 3PY 0.19275 84 3PZ 0.39853 85 4XX 0.00784 86 4YY -0.00082 87 4ZZ -0.02049 88 4XY 0.01070 89 4XZ 0.00564 90 4YZ 0.00724 91 7 H 1S 0.52761 92 2S 0.34311 93 8 H 1S 0.50964 94 2S 0.35345 95 9 H 1S 0.50723 96 2S 0.34955 97 10 H 1S 0.53012 98 2S 0.33502 99 11 H 1S 0.52750 100 2S 0.33941 101 12 H 1S 0.53115 102 2S 0.34011 103 13 H 1S 0.50933 104 2S 0.35618 105 14 H 1S 0.50876 106 2S 0.34829 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942130 0.373838 -0.029086 -0.026627 -0.047806 0.643392 2 C 0.373838 5.051363 0.344458 -0.029813 -0.017614 -0.041671 3 C -0.029086 0.344458 5.048808 0.368603 -0.034970 -0.021607 4 C -0.026627 -0.029813 0.368603 4.996833 0.592408 -0.043526 5 C -0.047806 -0.017614 -0.034970 0.592408 4.954983 0.425011 6 C 0.643392 -0.041671 -0.021607 -0.043526 0.425011 4.887013 7 H 0.364709 -0.053798 0.004116 0.000055 0.005022 -0.039463 8 H -0.032182 0.364159 -0.030915 0.003040 0.000320 0.001821 9 H 0.000282 -0.028849 0.348877 -0.036867 -0.001612 0.002614 10 H 0.000054 0.003711 -0.049276 0.354496 -0.036551 0.004817 11 H 0.005785 -0.000061 0.004247 -0.034474 0.354272 -0.045547 12 H -0.043357 0.006199 -0.000049 0.004559 -0.049183 0.359522 13 H -0.042874 0.349447 -0.031897 0.001917 0.002830 -0.001709 14 H 0.003273 -0.030287 0.364848 -0.035159 0.001316 0.000215 7 8 9 10 11 12 1 C 0.364709 -0.032182 0.000282 0.000054 0.005785 -0.043357 2 C -0.053798 0.364159 -0.028849 0.003711 -0.000061 0.006199 3 C 0.004116 -0.030915 0.348877 -0.049276 0.004247 -0.000049 4 C 0.000055 0.003040 -0.036867 0.354496 -0.034474 0.004559 5 C 0.005022 0.000320 -0.001612 -0.036551 0.354272 -0.049183 6 C -0.039463 0.001821 0.002614 0.004817 -0.045547 0.359522 7 H 0.598586 -0.003060 -0.000072 0.000007 -0.000170 -0.007216 8 H -0.003060 0.603741 -0.007775 -0.000116 0.000002 -0.000099 9 H -0.000072 -0.007775 0.611552 0.002161 -0.000198 0.000025 10 H 0.000007 -0.000116 0.002161 0.594480 -0.005022 -0.000174 11 H -0.000170 0.000002 -0.000198 -0.005022 0.592061 -0.003928 12 H -0.007216 -0.000099 0.000025 -0.000174 -0.003928 0.605160 13 H 0.002112 -0.037879 0.004665 0.000029 -0.000020 -0.000202 14 H -0.000110 0.002039 -0.038021 -0.003474 -0.000033 0.000004 13 14 1 C -0.042874 0.003273 2 C 0.349447 -0.030287 3 C -0.031897 0.364848 4 C 0.001917 -0.035159 5 C 0.002830 0.001316 6 C -0.001709 0.000215 7 H 0.002112 -0.000110 8 H -0.037879 0.002039 9 H 0.004665 -0.038021 10 H 0.000029 -0.003474 11 H -0.000020 -0.000033 12 H -0.000202 0.000004 13 H 0.627863 -0.008767 14 H -0.008767 0.601205 Mulliken charges: 1 1 C -0.111532 2 C -0.291083 3 C -0.286157 4 C -0.115444 5 C -0.148426 6 C -0.130881 7 H 0.129283 8 H 0.136905 9 H 0.143218 10 H 0.134858 11 H 0.133084 12 H 0.128739 13 H 0.134485 14 H 0.142950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017751 2 C -0.019693 3 C 0.000011 4 C 0.019414 5 C -0.015341 6 C -0.002141 Electronic spatial extent (au): = 529.5182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4362 Y= 0.2610 Z= -0.0729 Tot= 0.5135 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3507 YY= -34.9625 ZZ= -38.9434 XY= -0.0402 XZ= -0.3935 YZ= -0.5304 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7348 YY= 1.1231 ZZ= -2.8579 XY= -0.0402 XZ= -0.3935 YZ= -0.5304 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.4478 YYY= 1.4144 ZZZ= -0.3675 XYY= -0.2108 XXY= 1.0592 XXZ= -1.6799 XZZ= -2.7131 YZZ= -0.5907 YYZ= 1.1293 XYZ= 0.4939 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.3100 YYYY= -306.3319 ZZZZ= -65.0588 XXXY= 1.9296 XXXZ= -3.2058 YYYX= -0.6750 YYYZ= -3.1447 ZZZX= -0.5351 ZZZY= -2.7631 XXYY= -107.0550 XXZZ= -68.1914 YYZZ= -68.6917 XXYZ= 3.5848 YYXZ= -0.0439 ZZXY= -1.0732 N-N= 2.133942908661D+02 E-N=-9.659688113794D+02 KE= 2.304017972705D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.207511 15.884871 2 O -10.207295 15.890440 3 O -10.200244 15.889032 4 O -10.196413 15.885826 5 O -10.181814 15.879558 6 O -10.177150 15.882392 7 O -0.816531 1.402000 8 O -0.731645 1.491098 9 O -0.718878 1.468072 10 O -0.605909 1.410052 11 O -0.578552 1.379581 12 O -0.489974 0.930180 13 O -0.475455 1.293728 14 O -0.434814 0.877350 15 O -0.410803 1.311433 16 O -0.395466 1.231036 17 O -0.386103 1.169388 18 O -0.354163 1.029273 19 O -0.332199 1.323486 20 O -0.323723 1.266316 21 O -0.280504 1.092397 22 O -0.189122 1.213391 23 V -0.037247 1.288854 24 V 0.051464 1.358698 25 V 0.087164 0.945194 26 V 0.121686 0.952838 27 V 0.132191 0.964385 28 V 0.142138 1.071530 29 V 0.159290 1.305219 30 V 0.163727 1.317649 31 V 0.185221 1.221042 32 V 0.201993 1.113961 33 V 0.217074 1.392707 34 V 0.248430 1.435360 35 V 0.252868 1.673577 36 V 0.314869 1.552628 37 V 0.401175 1.927131 38 V 0.457577 1.784989 39 V 0.501426 1.562694 40 V 0.530442 1.955596 41 V 0.539912 1.865568 42 V 0.577407 2.111963 43 V 0.585210 1.954461 44 V 0.608465 2.355909 45 V 0.609857 2.194004 46 V 0.623058 2.232199 47 V 0.640851 1.969490 48 V 0.656841 2.347437 49 V 0.667859 2.195609 50 V 0.696785 2.158212 51 V 0.725707 2.441092 52 V 0.747798 2.249656 53 V 0.802754 2.430282 54 V 0.829306 2.564508 55 V 0.838955 2.510054 56 V 0.854073 2.422221 57 V 0.870907 2.598163 58 V 0.880750 2.539484 59 V 0.896538 2.358711 60 V 0.910188 2.621257 61 V 0.934230 2.213990 62 V 0.936331 2.494581 63 V 0.987561 2.100959 64 V 1.025087 2.343935 65 V 1.030151 2.181318 66 V 1.095241 2.216008 67 V 1.129461 2.147176 68 V 1.186986 2.273856 69 V 1.293279 2.237840 70 V 1.398553 2.504337 71 V 1.533288 2.681555 72 V 1.552617 2.730368 73 V 1.617654 2.731514 74 V 1.685381 2.738629 75 V 1.697563 3.001651 76 V 1.738358 2.946826 77 V 1.821489 3.046385 78 V 1.846297 3.086751 79 V 1.868174 3.192248 80 V 1.889392 3.222287 81 V 1.910314 3.340447 82 V 1.963022 3.347749 83 V 1.993634 3.326910 84 V 2.011397 3.272273 85 V 2.056385 3.409239 86 V 2.192612 3.490181 87 V 2.211487 3.536842 88 V 2.234236 3.514047 89 V 2.315327 3.637256 90 V 2.335164 3.657392 91 V 2.359182 3.704980 92 V 2.405704 3.743365 93 V 2.458685 3.879139 94 V 2.493729 3.953339 95 V 2.542813 3.964442 96 V 2.625046 4.205859 97 V 2.692107 4.431159 98 V 2.693601 4.324150 99 V 2.904223 4.680666 100 V 3.039757 4.718109 101 V 4.039863 10.069206 102 V 4.154331 10.174930 103 V 4.172696 10.205749 104 V 4.356493 10.135531 105 V 4.372989 10.183223 106 V 4.578254 10.358473 Total kinetic energy from orbitals= 2.304017972705D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023360752 0.004948068 0.012762932 2 6 0.015883923 0.003816026 0.014978562 3 6 0.010833524 -0.003884085 -0.007313072 4 6 -0.057489996 0.041057125 0.040255026 5 6 0.079984826 -0.049759237 -0.079436646 6 6 -0.012178301 -0.003652169 0.018950749 7 1 -0.002021902 0.004080643 -0.023914367 8 1 -0.023093648 -0.014161491 0.017193205 9 1 -0.009176163 0.007101880 0.027230473 10 1 -0.001013307 0.002080729 0.002517650 11 1 0.003951291 -0.000057703 0.007851798 12 1 -0.002059633 0.003943365 0.013802649 13 1 -0.005448901 -0.009402515 -0.026812843 14 1 -0.021532466 0.013889363 -0.018066115 ------------------------------------------------------------------- Cartesian Forces: Max 0.079984826 RMS 0.025977786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093071832 RMS 0.014987376 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00378 0.00691 0.00853 0.01562 0.01595 Eigenvalues --- 0.02102 0.02276 0.03489 0.03706 0.05282 Eigenvalues --- 0.05635 0.09423 0.09425 0.09581 0.11989 Eigenvalues --- 0.13048 0.15004 0.15789 0.15979 0.20721 Eigenvalues --- 0.21245 0.22004 0.24409 0.28021 0.28021 Eigenvalues --- 0.28198 0.28198 0.28514 0.29261 0.33925 Eigenvalues --- 0.34245 0.34623 0.34623 0.34661 0.34662 Eigenvalues --- 0.55115 RFO step: Lambda=-5.66885102D-02 EMin= 3.77740988D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.885 Iteration 1 RMS(Cart)= 0.05725781 RMS(Int)= 0.00368114 Iteration 2 RMS(Cart)= 0.00481226 RMS(Int)= 0.00162140 Iteration 3 RMS(Cart)= 0.00001243 RMS(Int)= 0.00162135 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00162135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88301 -0.01281 0.00000 -0.02771 -0.02789 2.85512 R2 2.53140 0.00799 0.00000 0.01380 0.01364 2.54505 R3 2.06292 -0.00084 0.00000 -0.00186 -0.00186 2.06106 R4 2.99637 -0.01810 0.00000 -0.05136 -0.05091 2.94546 R5 2.18407 -0.03206 0.00000 -0.08379 -0.08379 2.10028 R6 2.18793 -0.02856 0.00000 -0.07503 -0.07503 2.11290 R7 2.89015 -0.01464 0.00000 -0.04250 -0.04258 2.84757 R8 2.18792 -0.02954 0.00000 -0.07761 -0.07761 2.11032 R9 2.18407 -0.03135 0.00000 -0.08192 -0.08192 2.10215 R10 2.79050 -0.09307 0.00000 -0.20769 -0.20799 2.58250 R11 2.06292 -0.00187 0.00000 -0.00412 -0.00412 2.05880 R12 2.78540 -0.00393 0.00000 -0.00689 -0.00670 2.77871 R13 2.06228 -0.00325 0.00000 -0.00712 -0.00712 2.05515 R14 2.06228 -0.00096 0.00000 -0.00211 -0.00211 2.06017 A1 2.14358 -0.01835 0.00000 -0.03860 -0.04066 2.10291 A2 1.97698 0.00999 0.00000 0.03365 0.03509 2.01207 A3 2.09858 0.00891 0.00000 0.02168 0.02157 2.12015 A4 1.97670 0.00125 0.00000 0.01345 0.01107 1.98777 A5 1.92731 -0.00147 0.00000 -0.00763 -0.00660 1.92071 A6 1.87015 0.00313 0.00000 0.01488 0.01549 1.88564 A7 1.92375 0.00069 0.00000 -0.01129 -0.01172 1.91203 A8 1.93421 -0.00442 0.00000 -0.01289 -0.01128 1.92294 A9 1.82508 0.00076 0.00000 0.00316 0.00277 1.82786 A10 1.96648 0.00765 0.00000 0.02788 0.02753 1.99400 A11 1.93421 -0.00074 0.00000 -0.00247 -0.00286 1.93135 A12 1.92375 -0.00416 0.00000 -0.01521 -0.01463 1.90911 A13 1.90043 -0.00304 0.00000 -0.01280 -0.01284 1.88759 A14 1.90841 -0.00167 0.00000 -0.00170 -0.00137 1.90704 A15 1.82508 0.00144 0.00000 0.00222 0.00210 1.82719 A16 2.14134 -0.00219 0.00000 -0.01232 -0.01374 2.12760 A17 2.03537 0.00275 0.00000 0.01506 0.01552 2.05089 A18 2.09433 -0.00018 0.00000 0.00245 0.00280 2.09713 A19 1.96163 0.02228 0.00000 0.09274 0.08759 2.04923 A20 2.07051 -0.00786 0.00000 -0.00044 -0.00613 2.06438 A21 2.06960 -0.00427 0.00000 0.01453 0.00854 2.07814 A22 2.11500 -0.00101 0.00000 0.00716 0.00537 2.12037 A23 2.09717 0.00089 0.00000 -0.00101 -0.00047 2.09670 A24 2.06960 0.00040 0.00000 -0.00407 -0.00360 2.06600 D1 0.34783 -0.00320 0.00000 0.00504 0.00689 0.35472 D2 2.51488 -0.00249 0.00000 -0.00574 -0.00548 2.50940 D3 -1.79050 -0.00064 0.00000 0.00221 0.00282 -1.78768 D4 3.11225 0.00094 0.00000 0.05846 0.06078 -3.11016 D5 -1.00389 0.00164 0.00000 0.04768 0.04840 -0.95549 D6 0.97392 0.00350 0.00000 0.05563 0.05670 1.03062 D7 0.26904 -0.01616 0.00000 -0.12325 -0.12014 0.14889 D8 -2.93065 -0.01061 0.00000 -0.08101 -0.07869 -3.00935 D9 -2.47016 -0.02022 0.00000 -0.18142 -0.17900 -2.64916 D10 0.61333 -0.01468 0.00000 -0.13918 -0.13755 0.47578 D11 -0.49683 -0.00065 0.00000 0.00358 0.00366 -0.49317 D12 1.63749 0.00032 0.00000 0.00506 0.00460 1.64210 D13 -2.63383 -0.00083 0.00000 -0.00271 -0.00306 -2.63689 D14 -2.66582 -0.00017 0.00000 0.01239 0.01327 -2.65255 D15 -0.53150 0.00079 0.00000 0.01387 0.01421 -0.51728 D16 1.48037 -0.00035 0.00000 0.00610 0.00655 1.48692 D17 1.60550 0.00107 0.00000 0.02281 0.02319 1.62869 D18 -2.54336 0.00204 0.00000 0.02429 0.02413 -2.51924 D19 -0.53150 0.00090 0.00000 0.01652 0.01646 -0.51504 D20 0.09955 0.00531 0.00000 0.05806 0.05676 0.15630 D21 -2.87495 0.00273 0.00000 0.02224 0.02140 -2.85355 D22 -2.05369 0.00322 0.00000 0.05142 0.05100 -2.00268 D23 1.25501 0.00065 0.00000 0.01559 0.01564 1.27065 D24 2.24514 0.00402 0.00000 0.05651 0.05601 2.30115 D25 -0.72935 0.00144 0.00000 0.02068 0.02066 -0.70870 D26 0.46832 -0.00992 0.00000 -0.12591 -0.12658 0.34174 D27 2.99084 0.00436 0.00000 0.04140 0.04263 3.03347 D28 -2.84582 -0.00700 0.00000 -0.08783 -0.08919 -2.93501 D29 -0.32330 0.00728 0.00000 0.07949 0.08002 -0.24329 D30 -0.67769 0.01218 0.00000 0.15198 0.15506 -0.52263 D31 2.52110 0.00671 0.00000 0.11030 0.11422 2.63533 D32 3.08262 -0.00069 0.00000 -0.00940 -0.01014 3.07248 D33 -0.00177 -0.00617 0.00000 -0.05108 -0.05098 -0.05275 Item Value Threshold Converged? Maximum Force 0.093072 0.000450 NO RMS Force 0.014987 0.000300 NO Maximum Displacement 0.191549 0.001800 NO RMS Displacement 0.058597 0.001200 NO Predicted change in Energy=-3.520004D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119219 1.451081 -0.064443 2 6 0 1.214703 0.773165 0.144823 3 6 0 1.191119 -0.762375 -0.121672 4 6 0 -0.146608 -1.412141 0.121128 5 6 0 -1.273044 -0.677337 0.363635 6 6 0 -1.260098 0.735715 -0.042906 7 1 0 -0.121456 2.531303 0.086128 8 1 0 1.988796 1.249788 -0.494607 9 1 0 1.500535 -0.984866 -1.171361 10 1 0 -0.168229 -2.496662 0.222572 11 1 0 -2.224721 -1.199595 0.429221 12 1 0 -2.205552 1.205009 -0.315681 13 1 0 1.546369 0.977635 1.192836 14 1 0 1.960328 -1.258653 0.510370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510864 0.000000 3 C 2.572868 1.558673 0.000000 4 C 2.869361 2.574741 1.506871 0.000000 5 C 2.458603 2.888031 2.512937 1.366603 0.000000 6 C 1.346781 2.482193 2.873837 2.424881 1.470428 7 H 1.090667 2.209031 3.551669 3.943680 3.420313 8 H 2.160853 1.111422 2.196400 3.467701 3.884584 9 H 3.127733 2.214659 1.116731 2.136861 3.184891 10 H 3.958467 3.551101 2.230265 1.089470 2.133180 11 H 3.420954 3.975211 3.487492 2.111551 1.087540 12 H 2.115764 3.478030 3.930090 3.358500 2.207774 13 H 2.139879 1.118097 2.209473 3.118615 3.372773 14 H 3.463753 2.194964 1.112408 2.148081 3.288488 6 7 8 9 10 6 C 0.000000 7 H 2.130092 0.000000 8 H 3.320183 2.536276 0.000000 9 H 3.443095 4.071312 2.385388 0.000000 10 H 3.422122 5.030034 4.382122 2.648273 0.000000 11 H 2.213329 4.296631 4.960510 4.060234 2.440132 12 H 1.090196 2.502791 4.198401 4.388943 4.259433 13 H 3.076010 2.533837 1.765579 3.072936 3.993996 14 H 3.828154 4.344833 2.702419 1.764820 2.479163 11 12 13 14 11 H 0.000000 12 H 2.517412 0.000000 13 H 4.420923 4.050214 0.000000 14 H 4.186252 4.909842 2.374470 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296052 -1.413770 -0.075200 2 6 0 -1.373523 -0.382658 0.166820 3 6 0 -0.936561 1.076520 -0.163824 4 6 0 0.540819 1.330059 -0.009786 5 6 0 1.428659 0.314872 0.210981 6 6 0 0.998661 -1.047877 -0.135684 7 1 0 -0.587452 -2.446559 0.119704 8 1 0 -2.284330 -0.639299 -0.416126 9 1 0 -1.229396 1.348783 -1.206517 10 1 0 0.870320 2.367031 0.045569 11 1 0 2.490494 0.549926 0.211140 12 1 0 1.758550 -1.771307 -0.431900 13 1 0 -1.690241 -0.457359 1.236516 14 1 0 -1.499972 1.785910 0.481766 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0040167 4.9604399 2.6240304 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0790901119 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.65D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983364 0.001447 0.003547 0.181607 Ang= 20.93 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.401554214 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0108 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 0.003608399 -0.004518545 0.013191158 2 6 0.006677751 0.000851530 0.008980493 3 6 0.007687769 -0.002205557 -0.007409224 4 6 -0.013459706 0.009377110 0.025235952 5 6 0.019195501 -0.016424640 -0.048323793 6 6 -0.003659743 0.006835946 0.010261772 7 1 -0.002449390 0.001260914 -0.018204575 8 1 -0.006259456 -0.003418791 0.004695238 9 1 -0.002280439 0.003590399 0.007258914 10 1 0.000579261 0.000279733 0.000583553 11 1 -0.000902795 0.002479559 0.007012602 12 1 -0.001054990 0.001942053 0.010382613 13 1 -0.001914833 -0.003579826 -0.007900003 14 1 -0.005767329 0.003530114 -0.005764701 ------------------------------------------------------------------- Cartesian Forces: Max 0.048323793 RMS 0.011241073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020617009 RMS 0.004766390 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.58D-02 DEPred=-3.52D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-01 DXNew= 5.0454D-01 1.5073D+00 Trust test= 1.02D+00 RLast= 5.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00374 0.00676 0.00817 0.01352 0.01510 Eigenvalues --- 0.01923 0.02146 0.03405 0.03634 0.05284 Eigenvalues --- 0.05627 0.09565 0.09627 0.09657 0.12208 Eigenvalues --- 0.14363 0.15131 0.15873 0.15995 0.20797 Eigenvalues --- 0.21673 0.21821 0.24479 0.27454 0.28025 Eigenvalues --- 0.28130 0.28201 0.28684 0.29598 0.34168 Eigenvalues --- 0.34458 0.34623 0.34645 0.34661 0.35213 Eigenvalues --- 0.55384 RFO step: Lambda=-9.79366527D-03 EMin= 3.74057926D-03 Quartic linear search produced a step of 0.45509. Iteration 1 RMS(Cart)= 0.04419796 RMS(Int)= 0.01236449 Iteration 2 RMS(Cart)= 0.00990555 RMS(Int)= 0.00448477 Iteration 3 RMS(Cart)= 0.00013213 RMS(Int)= 0.00448323 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00448323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85512 0.00023 -0.01269 0.01923 0.00669 2.86181 R2 2.54505 -0.00210 0.00621 -0.01209 -0.00556 2.53949 R3 2.06106 -0.00126 -0.00084 -0.00381 -0.00465 2.05641 R4 2.94546 -0.00441 -0.02317 0.00767 -0.01492 2.93054 R5 2.10028 -0.00853 -0.03813 0.01275 -0.02538 2.07491 R6 2.11290 -0.00863 -0.03415 0.00647 -0.02768 2.08522 R7 2.84757 -0.00035 -0.01938 0.02422 0.00412 2.85170 R8 2.11032 -0.00817 -0.03532 0.01033 -0.02498 2.08533 R9 2.10215 -0.00884 -0.03728 0.01006 -0.02722 2.07493 R10 2.58250 -0.02062 -0.09465 0.04756 -0.04769 2.53481 R11 2.05880 -0.00024 -0.00187 0.00161 -0.00027 2.05853 R12 2.77871 -0.00112 -0.00305 0.00076 -0.00205 2.77665 R13 2.05515 0.00002 -0.00324 0.00447 0.00123 2.05638 R14 2.06017 -0.00085 -0.00096 -0.00203 -0.00299 2.05718 A1 2.10291 -0.00226 -0.01850 0.03454 0.01099 2.11391 A2 2.01207 0.00411 0.01597 0.01278 0.02793 2.04000 A3 2.12015 -0.00077 0.00982 -0.01432 -0.00730 2.11285 A4 1.98777 0.00117 0.00504 0.00460 0.00519 1.99296 A5 1.92071 -0.00003 -0.00301 -0.00197 -0.00350 1.91721 A6 1.88564 0.00032 0.00705 -0.00038 0.00803 1.89367 A7 1.91203 -0.00125 -0.00533 -0.00650 -0.01237 1.89966 A8 1.92294 -0.00074 -0.00513 0.00196 -0.00024 1.92270 A9 1.82786 0.00050 0.00126 0.00221 0.00286 1.83072 A10 1.99400 -0.00025 0.01253 -0.01689 -0.00623 1.98777 A11 1.93135 0.00011 -0.00130 -0.00126 -0.00316 1.92819 A12 1.90911 -0.00108 -0.00666 -0.00230 -0.00731 1.90181 A13 1.88759 0.00007 -0.00585 0.01615 0.01097 1.89855 A14 1.90704 0.00106 -0.00062 0.00387 0.00374 1.91078 A15 1.82719 0.00015 0.00096 0.00228 0.00291 1.83010 A16 2.12760 -0.00134 -0.00625 0.01254 0.00042 2.12802 A17 2.05089 0.00028 0.00707 -0.00822 -0.00278 2.04811 A18 2.09713 0.00139 0.00127 0.01023 0.00989 2.10701 A19 2.04923 0.00927 0.03986 0.03848 0.05830 2.10753 A20 2.06438 0.00040 -0.00279 0.05754 0.03723 2.10161 A21 2.07814 -0.00467 0.00389 0.00292 -0.01183 2.06632 A22 2.12037 -0.00239 0.00244 -0.00544 -0.00545 2.11492 A23 2.09670 0.00178 -0.00021 0.00666 0.00709 2.10379 A24 2.06600 0.00064 -0.00164 -0.00093 -0.00173 2.06427 D1 0.35472 0.00019 0.00314 -0.00349 0.00184 0.35657 D2 2.50940 -0.00062 -0.00250 -0.01021 -0.01333 2.49607 D3 -1.78768 0.00013 0.00128 -0.00882 -0.00739 -1.79507 D4 -3.11016 0.00364 0.02766 0.10095 0.13334 -2.97682 D5 -0.95549 0.00282 0.02203 0.09423 0.11817 -0.83732 D6 1.03062 0.00357 0.02580 0.09562 0.12410 1.15472 D7 0.14889 -0.00765 -0.05468 -0.07237 -0.12193 0.02696 D8 -3.00935 -0.00546 -0.03581 -0.05105 -0.08302 -3.09236 D9 -2.64916 -0.01219 -0.08146 -0.18917 -0.26567 -2.91483 D10 0.47578 -0.01000 -0.06260 -0.16785 -0.22675 0.24903 D11 -0.49317 0.00052 0.00167 -0.01375 -0.01245 -0.50562 D12 1.64210 0.00051 0.00209 -0.00578 -0.00501 1.63709 D13 -2.63689 0.00014 -0.00139 -0.00506 -0.00745 -2.64434 D14 -2.65255 0.00068 0.00604 -0.00948 -0.00212 -2.65467 D15 -0.51728 0.00067 0.00647 -0.00152 0.00533 -0.51195 D16 1.48692 0.00030 0.00298 -0.00080 0.00288 1.48980 D17 1.62869 0.00120 0.01055 -0.00955 0.00155 1.63023 D18 -2.51924 0.00119 0.01098 -0.00158 0.00900 -2.51024 D19 -0.51504 0.00082 0.00749 -0.00087 0.00655 -0.50848 D20 0.15630 0.00402 0.02583 0.13479 0.15756 0.31387 D21 -2.85355 0.00095 0.00974 0.00801 0.01648 -2.83707 D22 -2.00268 0.00400 0.02321 0.13588 0.15770 -1.84498 D23 1.27065 0.00093 0.00712 0.00909 0.01662 1.28727 D24 2.30115 0.00325 0.02549 0.12278 0.14650 2.44765 D25 -0.70870 0.00018 0.00940 -0.00400 0.00541 -0.70328 D26 0.34174 -0.00791 -0.05761 -0.21007 -0.27126 0.07047 D27 3.03347 0.00243 0.01940 0.01913 0.04312 3.07658 D28 -2.93501 -0.00485 -0.04059 -0.08135 -0.12645 -3.06147 D29 -0.24329 0.00549 0.03641 0.14785 0.18793 -0.05535 D30 -0.52263 0.00978 0.07057 0.18634 0.25924 -0.26339 D31 2.63533 0.00762 0.05198 0.16531 0.22109 2.85642 D32 3.07248 -0.00203 -0.00461 -0.05929 -0.06148 3.01100 D33 -0.05275 -0.00419 -0.02320 -0.08032 -0.09962 -0.15237 Item Value Threshold Converged? Maximum Force 0.020617 0.000450 NO RMS Force 0.004766 0.000300 NO Maximum Displacement 0.237574 0.001800 NO RMS Displacement 0.051004 0.001200 NO Predicted change in Energy=-1.597818D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120630 1.446742 -0.036832 2 6 0 1.216536 0.763699 0.160281 3 6 0 1.196711 -0.762714 -0.112811 4 6 0 -0.138500 -1.413800 0.152774 5 6 0 -1.271186 -0.700336 0.237916 6 6 0 -1.267903 0.747378 -0.013244 7 1 0 -0.125733 2.534669 -0.012750 8 1 0 1.972069 1.229766 -0.485891 9 1 0 1.493142 -0.972332 -1.154887 10 1 0 -0.153352 -2.497159 0.265695 11 1 0 -2.228599 -1.200392 0.370059 12 1 0 -2.220140 1.240267 -0.201356 13 1 0 1.562423 0.961519 1.189278 14 1 0 1.968086 -1.245243 0.501810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514402 0.000000 3 C 2.573491 1.550776 0.000000 4 C 2.866875 2.564699 1.509052 0.000000 5 C 2.451369 2.887591 2.493475 1.341364 0.000000 6 C 1.343838 2.490544 2.892164 2.444136 1.469342 7 H 1.088205 2.228892 3.554096 3.951957 3.440952 8 H 2.151308 1.097993 2.170333 3.442505 3.842902 9 H 3.115482 2.195446 1.103510 2.137084 3.107312 10 H 3.955622 3.538488 2.230300 1.089329 2.116340 11 H 3.408285 3.971223 3.486757 2.112172 1.088190 12 H 2.116043 3.488357 3.961646 3.391563 2.204407 13 H 2.138096 1.103452 2.191383 3.099939 3.419969 14 H 3.449588 2.171939 1.098004 2.141948 3.295368 6 7 8 9 10 6 C 0.000000 7 H 2.121075 0.000000 8 H 3.309609 2.515434 0.000000 9 H 3.447335 4.027938 2.350779 0.000000 10 H 3.441954 5.039601 4.355717 2.655954 0.000000 11 H 2.205371 4.303401 4.927873 4.028501 2.449315 12 H 1.088614 2.469329 4.201867 4.426429 4.296288 13 H 3.082639 2.601835 1.745268 3.039686 3.969804 14 H 3.835028 4.351618 2.664815 1.744906 2.474580 11 12 13 14 11 H 0.000000 12 H 2.506671 0.000000 13 H 4.440363 4.039721 0.000000 14 H 4.198992 4.920715 2.346694 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192026 -1.429074 -0.056527 2 6 0 -1.172946 -0.809513 0.158903 3 6 0 -1.241392 0.705494 -0.165097 4 6 0 0.064853 1.433433 0.037554 5 6 0 1.235502 0.782751 0.111391 6 6 0 1.301113 -0.671044 -0.091442 7 1 0 0.255061 -2.513797 0.003421 8 1 0 -1.921334 -1.336083 -0.447915 9 1 0 -1.578541 0.863257 -1.203930 10 1 0 0.025951 2.519379 0.114006 11 1 0 2.168707 1.335827 0.197367 12 1 0 2.272107 -1.120369 -0.292334 13 1 0 -1.477954 -0.989099 1.204046 14 1 0 -2.018935 1.168609 0.456645 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0106484 5.0005588 2.6170159 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.6491832070 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985763 0.000659 0.001838 -0.168128 Ang= 19.36 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.415600172 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0103 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 0.001538835 -0.003776750 0.007821460 2 6 0.000155759 0.000930297 0.001285483 3 6 0.000930627 0.000141354 -0.000314869 4 6 0.001041654 -0.001106214 0.005615381 5 6 -0.000466285 -0.000471309 -0.013869288 6 6 0.000401081 0.001150076 -0.000101632 7 1 -0.000682152 0.000232633 -0.008427428 8 1 -0.000423379 0.000860631 0.000505607 9 1 -0.001538084 0.001254582 0.000146464 10 1 -0.000343722 0.000621362 0.000695750 11 1 0.000407968 0.000668248 0.001984337 12 1 -0.000159869 0.000787098 0.005566342 13 1 -0.001014500 -0.000938701 -0.000097717 14 1 0.000152068 -0.000353307 -0.000809889 ------------------------------------------------------------------- Cartesian Forces: Max 0.013869288 RMS 0.003184920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004601428 RMS 0.001286916 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.40D-02 DEPred=-1.60D-02 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 7.29D-01 DXNew= 8.4853D-01 2.1877D+00 Trust test= 8.79D-01 RLast= 7.29D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00385 0.00654 0.00828 0.01154 0.01424 Eigenvalues --- 0.01950 0.02330 0.03370 0.03642 0.05308 Eigenvalues --- 0.05653 0.09541 0.09618 0.09641 0.12258 Eigenvalues --- 0.15376 0.15848 0.15993 0.16021 0.21117 Eigenvalues --- 0.21477 0.21817 0.24504 0.27380 0.28025 Eigenvalues --- 0.28147 0.28202 0.28901 0.29626 0.34085 Eigenvalues --- 0.34581 0.34628 0.34647 0.34671 0.35403 Eigenvalues --- 0.55492 RFO step: Lambda=-1.91464777D-03 EMin= 3.85138137D-03 Quartic linear search produced a step of 0.46284. Iteration 1 RMS(Cart)= 0.04668030 RMS(Int)= 0.00369215 Iteration 2 RMS(Cart)= 0.00239872 RMS(Int)= 0.00232875 Iteration 3 RMS(Cart)= 0.00000989 RMS(Int)= 0.00232872 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00232872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86181 -0.00183 0.00309 -0.01127 -0.00782 2.85398 R2 2.53949 -0.00177 -0.00257 -0.00288 -0.00482 2.53466 R3 2.05641 0.00005 -0.00215 0.00194 -0.00021 2.05620 R4 2.93054 -0.00023 -0.00691 0.00436 -0.00245 2.92809 R5 2.07491 -0.00022 -0.01175 0.01179 0.00004 2.07495 R6 2.08522 -0.00058 -0.01281 0.01041 -0.00240 2.08282 R7 2.85170 0.00010 0.00191 0.00149 0.00257 2.85426 R8 2.08533 -0.00079 -0.01156 0.00846 -0.00310 2.08223 R9 2.07493 -0.00019 -0.01260 0.01253 -0.00007 2.07486 R10 2.53481 -0.00006 -0.02207 0.02642 0.00384 2.53865 R11 2.05853 -0.00054 -0.00012 -0.00201 -0.00213 2.05640 R12 2.77665 -0.00130 -0.00095 -0.00352 -0.00419 2.77247 R13 2.05638 -0.00043 0.00057 -0.00194 -0.00137 2.05501 R14 2.05718 -0.00047 -0.00138 -0.00079 -0.00218 2.05501 A1 2.11391 0.00109 0.00509 0.00681 0.00848 2.12239 A2 2.04000 0.00073 0.01293 0.00213 0.01167 2.05167 A3 2.11285 -0.00145 -0.00338 0.00121 -0.00592 2.10693 A4 1.99296 -0.00044 0.00240 -0.01302 -0.01219 1.98077 A5 1.91721 -0.00028 -0.00162 -0.00285 -0.00390 1.91331 A6 1.89367 0.00003 0.00372 -0.00501 -0.00089 1.89278 A7 1.89966 0.00026 -0.00573 0.01492 0.00886 1.90852 A8 1.92270 0.00032 -0.00011 0.00137 0.00235 1.92505 A9 1.83072 0.00015 0.00132 0.00613 0.00722 1.83794 A10 1.98777 0.00035 -0.00289 -0.00224 -0.00667 1.98109 A11 1.92819 -0.00038 -0.00146 -0.00931 -0.01088 1.91731 A12 1.90181 -0.00001 -0.00338 0.01250 0.00994 1.91175 A13 1.89855 -0.00056 0.00508 -0.01420 -0.00883 1.88972 A14 1.91078 0.00026 0.00173 0.00737 0.00956 1.92034 A15 1.83010 0.00034 0.00135 0.00678 0.00798 1.83808 A16 2.12802 -0.00120 0.00019 -0.00474 -0.00788 2.12015 A17 2.04811 0.00107 -0.00129 0.00858 0.00664 2.05475 A18 2.10701 0.00012 0.00458 -0.00361 0.00031 2.10733 A19 2.10753 0.00101 0.02698 -0.01160 0.00498 2.11251 A20 2.10161 0.00007 0.01723 -0.00046 0.00757 2.10918 A21 2.06632 -0.00068 -0.00547 0.00986 -0.00483 2.06148 A22 2.11492 -0.00032 -0.00252 -0.00006 -0.00287 2.11206 A23 2.10379 0.00020 0.00328 -0.00077 0.00223 2.10602 A24 2.06427 0.00013 -0.00080 0.00187 0.00073 2.06500 D1 0.35657 0.00028 0.00085 0.04137 0.04276 0.39932 D2 2.49607 0.00009 -0.00617 0.04941 0.04273 2.53880 D3 -1.79507 0.00014 -0.00342 0.05245 0.04875 -1.74632 D4 -2.97682 0.00223 0.06171 0.10001 0.16392 -2.81291 D5 -0.83732 0.00204 0.05469 0.10804 0.16389 -0.67343 D6 1.15472 0.00209 0.05744 0.11108 0.16991 1.32463 D7 0.02696 -0.00188 -0.05644 -0.00184 -0.05665 -0.02969 D8 -3.09236 -0.00231 -0.03842 -0.05807 -0.09532 3.09550 D9 -2.91483 -0.00416 -0.12296 -0.06306 -0.18360 -3.09844 D10 0.24903 -0.00460 -0.10495 -0.11929 -0.22227 0.02676 D11 -0.50562 0.00032 -0.00576 -0.04732 -0.05320 -0.55882 D12 1.63709 -0.00046 -0.00232 -0.07476 -0.07756 1.55953 D13 -2.64434 -0.00026 -0.00345 -0.06462 -0.06838 -2.71271 D14 -2.65467 0.00079 -0.00098 -0.04581 -0.04627 -2.70094 D15 -0.51195 0.00001 0.00247 -0.07325 -0.07063 -0.58259 D16 1.48980 0.00021 0.00134 -0.06311 -0.06145 1.42835 D17 1.63023 0.00028 0.00072 -0.06222 -0.06127 1.56896 D18 -2.51024 -0.00049 0.00416 -0.08966 -0.08564 -2.59587 D19 -0.50848 -0.00029 0.00303 -0.07952 -0.07645 -0.58493 D20 0.31387 0.00076 0.07293 0.01847 0.09029 0.40416 D21 -2.83707 0.00014 0.00763 0.04565 0.05296 -2.78411 D22 -1.84498 0.00144 0.07299 0.04294 0.11542 -1.72956 D23 1.28727 0.00081 0.00769 0.07011 0.07808 1.36535 D24 2.44765 0.00120 0.06781 0.03864 0.10569 2.55334 D25 -0.70328 0.00057 0.00251 0.06581 0.06835 -0.63493 D26 0.07047 -0.00222 -0.12555 0.02165 -0.10528 -0.03481 D27 3.07658 0.00118 0.01996 0.00319 0.02542 3.10200 D28 -3.06147 -0.00158 -0.05853 -0.00649 -0.06686 -3.12833 D29 -0.05535 0.00182 0.08698 -0.02496 0.06384 0.00848 D30 -0.26339 0.00280 0.11999 -0.03210 0.08826 -0.17513 D31 2.85642 0.00323 0.10233 0.02286 0.12606 2.98248 D32 3.01100 -0.00058 -0.02846 -0.01326 -0.03988 2.97112 D33 -0.15237 -0.00015 -0.04611 0.04170 -0.00208 -0.15445 Item Value Threshold Converged? Maximum Force 0.004601 0.000450 NO RMS Force 0.001287 0.000300 NO Maximum Displacement 0.252051 0.001800 NO RMS Displacement 0.047481 0.001200 NO Predicted change in Energy=-2.631014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114214 1.435201 -0.033322 2 6 0 1.217583 0.759127 0.190591 3 6 0 1.199038 -0.759221 -0.117891 4 6 0 -0.131124 -1.415661 0.166888 5 6 0 -1.271929 -0.706715 0.192793 6 6 0 -1.264659 0.745923 -0.012754 7 1 0 -0.116615 2.517429 -0.146130 8 1 0 1.986229 1.245901 -0.424123 9 1 0 1.448135 -0.928825 -1.177750 10 1 0 -0.143430 -2.494642 0.307721 11 1 0 -2.228416 -1.195454 0.362642 12 1 0 -2.218223 1.254591 -0.133361 13 1 0 1.526161 0.933499 1.234226 14 1 0 1.994388 -1.259088 0.450513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510264 0.000000 3 C 2.558764 1.549480 0.000000 4 C 2.857934 2.559156 1.510412 0.000000 5 C 2.445248 2.889008 2.490976 1.343396 0.000000 6 C 1.341287 2.490592 2.888999 2.447370 1.467126 7 H 1.088094 2.232732 3.531030 3.945553 3.441616 8 H 2.144859 1.098016 2.175768 3.452013 3.848232 9 H 3.056021 2.185107 1.101869 2.130520 3.053927 10 H 3.944721 3.528893 2.234961 1.088202 2.117404 11 H 3.398085 3.965463 3.488360 2.117887 1.087466 12 H 2.114115 3.486430 3.966529 3.402408 2.201946 13 H 2.132889 1.102180 2.191012 3.066653 3.406493 14 H 3.455357 2.178114 1.097968 2.150061 3.322704 6 7 8 9 10 6 C 0.000000 7 H 2.115189 0.000000 8 H 3.314736 2.473058 0.000000 9 H 3.394296 3.922926 2.363669 0.000000 10 H 3.443997 5.032648 4.366086 2.681694 0.000000 11 H 2.199704 4.301633 4.933807 3.995113 2.457249 12 H 1.087462 2.451873 4.214503 4.393203 4.307675 13 H 3.062486 2.667008 1.749108 3.048273 3.924041 14 H 3.854358 4.367425 2.653305 1.748916 2.473307 11 12 13 14 11 H 0.000000 12 H 2.499768 0.000000 13 H 4.403289 3.999226 0.000000 14 H 4.224198 4.940201 2.375054 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142842 -1.425386 -0.052190 2 6 0 -1.197443 -0.768916 0.179285 3 6 0 -1.217106 0.738314 -0.179544 4 6 0 0.105098 1.430353 0.053268 5 6 0 1.260632 0.745591 0.076812 6 6 0 1.278941 -0.712973 -0.080402 7 1 0 0.165180 -2.510521 -0.129198 8 1 0 -1.969129 -1.291259 -0.401489 9 1 0 -1.492824 0.867311 -1.238531 10 1 0 0.098141 2.513476 0.158054 11 1 0 2.210286 1.258745 0.208769 12 1 0 2.239963 -1.206254 -0.205643 13 1 0 -1.479404 -0.914356 1.234816 14 1 0 -2.009991 1.240961 0.389851 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0302669 5.0056846 2.6267143 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.8969307557 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.27D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 0.001742 0.000755 0.015669 Ang= 1.81 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418278794 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222444 0.000614402 0.000245076 2 6 0.000900992 -0.000619812 -0.001482556 3 6 0.000766487 0.001053747 0.000565294 4 6 -0.001602062 0.000662842 0.001669137 5 6 0.001385417 -0.000382549 0.000339884 6 6 -0.000186031 -0.000611775 -0.000585035 7 1 -0.000334343 0.000084657 -0.000535961 8 1 0.000301256 -0.000454372 0.000919913 9 1 -0.000363420 0.000351705 -0.000701940 10 1 -0.000400991 -0.000021471 -0.000329822 11 1 0.000162708 -0.000673553 -0.000108630 12 1 -0.000044872 0.000271651 0.000075157 13 1 -0.000627254 -0.000636328 0.000586232 14 1 -0.000180331 0.000360856 -0.000656750 ------------------------------------------------------------------- Cartesian Forces: Max 0.001669137 RMS 0.000681393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001974918 RMS 0.000427447 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 Update second derivatives using D2CorX and points 3 4 DE= -2.68D-03 DEPred=-2.63D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.64D-01 DXNew= 1.4270D+00 1.6933D+00 Trust test= 1.02D+00 RLast= 5.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00355 0.00654 0.00836 0.01127 0.01382 Eigenvalues --- 0.01937 0.02523 0.03488 0.03717 0.05323 Eigenvalues --- 0.05696 0.09468 0.09517 0.09556 0.12191 Eigenvalues --- 0.15661 0.15986 0.15998 0.16004 0.21076 Eigenvalues --- 0.21231 0.21630 0.24520 0.27373 0.28027 Eigenvalues --- 0.28181 0.28202 0.28954 0.29688 0.34038 Eigenvalues --- 0.34594 0.34628 0.34648 0.34686 0.35509 Eigenvalues --- 0.55561 RFO step: Lambda=-5.28688260D-04 EMin= 3.54759071D-03 Quartic linear search produced a step of 0.08319. Iteration 1 RMS(Cart)= 0.03785296 RMS(Int)= 0.00084472 Iteration 2 RMS(Cart)= 0.00095767 RMS(Int)= 0.00024251 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00024251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85398 0.00059 -0.00065 0.00149 0.00074 2.85472 R2 2.53466 0.00047 -0.00040 0.00145 0.00117 2.53583 R3 2.05620 0.00014 -0.00002 0.00033 0.00031 2.05651 R4 2.92809 -0.00135 -0.00020 -0.00841 -0.00884 2.91925 R5 2.07495 -0.00051 0.00000 -0.00303 -0.00303 2.07192 R6 2.08282 0.00028 -0.00020 -0.00005 -0.00025 2.08257 R7 2.85426 0.00067 0.00021 0.00115 0.00126 2.85553 R8 2.08223 0.00054 -0.00026 0.00098 0.00072 2.08295 R9 2.07486 -0.00064 -0.00001 -0.00355 -0.00355 2.07130 R10 2.53865 -0.00197 0.00032 -0.00804 -0.00759 2.53106 R11 2.05640 -0.00002 -0.00018 -0.00010 -0.00028 2.05613 R12 2.77247 0.00008 -0.00035 0.00159 0.00147 2.77393 R13 2.05501 0.00014 -0.00011 0.00040 0.00029 2.05530 R14 2.05501 0.00016 -0.00018 0.00040 0.00022 2.05523 A1 2.12239 -0.00035 0.00071 -0.00708 -0.00697 2.11541 A2 2.05167 0.00058 0.00097 0.00681 0.00776 2.05943 A3 2.10693 -0.00023 -0.00049 0.00060 0.00008 2.10701 A4 1.98077 -0.00020 -0.00101 -0.01079 -0.01267 1.96810 A5 1.91331 0.00039 -0.00032 0.01086 0.01081 1.92411 A6 1.89278 0.00018 -0.00007 -0.00078 -0.00069 1.89210 A7 1.90852 -0.00013 0.00074 0.00330 0.00437 1.91289 A8 1.92505 -0.00031 0.00020 -0.00478 -0.00448 1.92057 A9 1.83794 0.00009 0.00060 0.00333 0.00382 1.84176 A10 1.98109 0.00017 -0.00056 -0.00978 -0.01119 1.96990 A11 1.91731 -0.00025 -0.00090 -0.00117 -0.00193 1.91539 A12 1.91175 -0.00012 0.00083 0.00211 0.00324 1.91499 A13 1.88972 0.00019 -0.00073 0.00223 0.00170 1.89142 A14 1.92034 -0.00012 0.00080 0.00410 0.00515 1.92549 A15 1.83808 0.00013 0.00066 0.00350 0.00406 1.84214 A16 2.12015 0.00016 -0.00066 -0.00651 -0.00811 2.11203 A17 2.05475 0.00029 0.00055 0.00449 0.00462 2.05938 A18 2.10733 -0.00046 0.00003 -0.00043 -0.00081 2.10652 A19 2.11251 0.00004 0.00041 -0.00155 -0.00143 2.11108 A20 2.10918 -0.00070 0.00063 -0.00337 -0.00296 2.10622 A21 2.06148 0.00066 -0.00040 0.00481 0.00419 2.06567 A22 2.11206 -0.00001 -0.00024 -0.00238 -0.00271 2.10934 A23 2.10602 -0.00021 0.00019 -0.00020 -0.00003 2.10599 A24 2.06500 0.00022 0.00006 0.00244 0.00249 2.06749 D1 0.39932 0.00009 0.00356 0.04546 0.04887 0.44819 D2 2.53880 0.00007 0.00355 0.05025 0.05360 2.59239 D3 -1.74632 0.00048 0.00406 0.05951 0.06353 -1.68279 D4 -2.81291 0.00017 0.01364 0.05082 0.06445 -2.74845 D5 -0.67343 0.00015 0.01363 0.05561 0.06918 -0.60425 D6 1.32463 0.00056 0.01413 0.06487 0.07912 1.40375 D7 -0.02969 0.00020 -0.00471 0.00535 0.00062 -0.02907 D8 3.09550 0.00003 -0.00793 -0.00454 -0.01242 3.08308 D9 -3.09844 0.00009 -0.01527 -0.00040 -0.01568 -3.11412 D10 0.02676 -0.00009 -0.01849 -0.01029 -0.02873 -0.00197 D11 -0.55882 -0.00032 -0.00443 -0.07538 -0.07980 -0.63862 D12 1.55953 -0.00014 -0.00645 -0.08009 -0.08661 1.47291 D13 -2.71271 -0.00020 -0.00569 -0.07534 -0.08098 -2.79369 D14 -2.70094 -0.00059 -0.00385 -0.08435 -0.08814 -2.78909 D15 -0.58259 -0.00041 -0.00588 -0.08907 -0.09496 -0.67755 D16 1.42835 -0.00047 -0.00511 -0.08432 -0.08932 1.33903 D17 1.56896 -0.00045 -0.00510 -0.08757 -0.09273 1.47623 D18 -2.59587 -0.00027 -0.00712 -0.09229 -0.09954 -2.69541 D19 -0.58493 -0.00032 -0.00636 -0.08754 -0.09390 -0.67883 D20 0.40416 0.00036 0.00751 0.06098 0.06841 0.47256 D21 -2.78411 0.00000 0.00441 0.00147 0.00581 -2.77830 D22 -1.72956 0.00043 0.00960 0.06737 0.07701 -1.65255 D23 1.36535 0.00007 0.00650 0.00786 0.01442 1.37977 D24 2.55334 0.00023 0.00879 0.05981 0.06847 2.62181 D25 -0.63493 -0.00013 0.00569 0.00030 0.00588 -0.62905 D26 -0.03481 0.00011 -0.00876 -0.01018 -0.01885 -0.05366 D27 3.10200 -0.00021 0.00211 -0.03853 -0.03622 3.06578 D28 -3.12833 0.00046 -0.00556 0.05099 0.04529 -3.08303 D29 0.00848 0.00015 0.00531 0.02263 0.02793 0.03641 D30 -0.17513 -0.00026 0.00734 -0.02577 -0.01834 -0.19347 D31 2.98248 -0.00009 0.01049 -0.01609 -0.00556 2.97693 D32 2.97112 0.00004 -0.00332 0.00185 -0.00135 2.96977 D33 -0.15445 0.00022 -0.00017 0.01154 0.01143 -0.14302 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.125807 0.001800 NO RMS Displacement 0.038040 0.001200 NO Predicted change in Energy=-2.992129D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107587 1.433196 -0.048385 2 6 0 1.217146 0.754814 0.210375 3 6 0 1.194517 -0.751264 -0.132590 4 6 0 -0.124142 -1.409634 0.200657 5 6 0 -1.263024 -0.704890 0.215345 6 6 0 -1.258170 0.742997 -0.026180 7 1 0 -0.108382 2.510511 -0.202313 8 1 0 2.013979 1.249425 -0.357549 9 1 0 1.390641 -0.891200 -1.208186 10 1 0 -0.138070 -2.490327 0.326252 11 1 0 -2.217800 -1.196780 0.386706 12 1 0 -2.211373 1.249304 -0.159912 13 1 0 1.479409 0.896640 1.271325 14 1 0 2.015781 -1.260727 0.384498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510654 0.000000 3 C 2.544491 1.544801 0.000000 4 C 2.853765 2.546366 1.511081 0.000000 5 C 2.444586 2.877847 2.482483 1.339378 0.000000 6 C 1.341905 2.486621 2.873989 2.443623 1.467902 7 H 1.088256 2.238260 3.513059 3.940833 3.441866 8 H 2.151835 1.096413 2.173679 3.457419 3.858277 9 H 2.998774 2.179857 1.102248 2.132646 3.017133 10 H 3.941486 3.518661 2.238452 1.088056 2.113198 11 H 3.399864 3.954575 3.480239 2.112659 1.087620 12 H 2.114751 3.483730 3.950077 3.399484 2.204327 13 H 2.132623 1.102048 2.183513 3.006094 3.346779 14 H 3.457354 2.174980 1.096087 2.152961 3.329884 6 7 8 9 10 6 C 0.000000 7 H 2.115925 0.000000 8 H 3.327646 2.473631 0.000000 9 H 3.329254 3.851038 2.386296 0.000000 10 H 3.439944 5.028781 4.368597 2.692334 0.000000 11 H 2.203202 4.305879 4.944268 3.957007 2.449938 12 H 1.087579 2.452552 4.229971 4.319160 4.303461 13 H 3.033391 2.701345 1.750272 3.058141 3.870523 14 H 3.860352 4.367911 2.617536 1.750426 2.480803 11 12 13 14 11 H 0.000000 12 H 2.506424 0.000000 13 H 4.339851 3.974252 0.000000 14 H 4.234064 4.946258 2.393405 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028524 -1.430437 -0.056205 2 6 0 -1.249024 -0.667089 0.203116 3 6 0 -1.150504 0.819469 -0.205353 4 6 0 0.211077 1.414742 0.068714 5 6 0 1.308571 0.647233 0.087912 6 6 0 1.216261 -0.806879 -0.090339 7 1 0 -0.035108 -2.511552 -0.163185 8 1 0 -2.086512 -1.138743 -0.324403 9 1 0 -1.365629 0.925040 -1.281238 10 1 0 0.288877 2.497192 0.146913 11 1 0 2.293507 1.090458 0.215848 12 1 0 2.135819 -1.372071 -0.223748 13 1 0 -1.491892 -0.748935 1.274949 14 1 0 -1.928490 1.396381 0.307792 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0459577 5.0247870 2.6476345 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2722779470 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.33D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999258 0.002417 0.000170 0.038429 Ang= 4.41 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418627585 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 0.000272631 0.000951477 -0.001235681 2 6 0.000100636 -0.000762408 -0.000737550 3 6 0.000422690 0.000786712 0.001397232 4 6 0.002425631 -0.002260505 -0.002601593 5 6 -0.003083126 0.002271695 0.000479125 6 6 -0.000183120 -0.000646287 0.001021195 7 1 -0.000271946 -0.000004919 0.000324858 8 1 0.000481353 0.000012659 0.000166512 9 1 -0.000534231 0.000108152 -0.000650744 10 1 0.000026110 0.000044114 0.001143983 11 1 -0.000027903 -0.000056908 0.000416597 12 1 0.000006709 -0.000033616 -0.000565584 13 1 -0.000324818 -0.000474890 0.000844585 14 1 0.000689383 0.000064725 -0.000002935 ------------------------------------------------------------------- Cartesian Forces: Max 0.003083126 RMS 0.001035523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003331383 RMS 0.000502918 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 4 5 DE= -3.49D-04 DEPred=-2.99D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 2.4000D+00 1.0381D+00 Trust test= 1.17D+00 RLast= 3.46D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00149 0.00773 0.01007 0.01238 0.01596 Eigenvalues --- 0.02043 0.02506 0.03520 0.03844 0.05353 Eigenvalues --- 0.05761 0.09276 0.09379 0.09437 0.12199 Eigenvalues --- 0.15689 0.15809 0.15924 0.15995 0.20856 Eigenvalues --- 0.21097 0.21747 0.24174 0.27541 0.28032 Eigenvalues --- 0.28143 0.28215 0.28925 0.29520 0.34242 Eigenvalues --- 0.34607 0.34628 0.34655 0.34685 0.41298 Eigenvalues --- 0.55444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.72766397D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26142 -0.26142 Iteration 1 RMS(Cart)= 0.06981923 RMS(Int)= 0.00266374 Iteration 2 RMS(Cart)= 0.00309288 RMS(Int)= 0.00063204 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00063204 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85472 0.00082 0.00019 0.00310 0.00293 2.85766 R2 2.53583 0.00060 0.00031 0.00265 0.00313 2.53897 R3 2.05651 -0.00005 0.00008 0.00017 0.00025 2.05676 R4 2.91925 -0.00060 -0.00231 -0.01200 -0.01488 2.90437 R5 2.07192 0.00027 -0.00079 -0.00073 -0.00153 2.07039 R6 2.08257 0.00068 -0.00006 0.00357 0.00350 2.08607 R7 2.85553 0.00032 0.00033 0.00233 0.00254 2.85807 R8 2.08295 0.00053 0.00019 0.00370 0.00389 2.08684 R9 2.07130 0.00049 -0.00093 -0.00018 -0.00111 2.07019 R10 2.53106 0.00333 -0.00199 0.00818 0.00661 2.53767 R11 2.05613 0.00009 -0.00007 0.00017 0.00010 2.05622 R12 2.77393 -0.00038 0.00038 0.00131 0.00223 2.77617 R13 2.05530 0.00012 0.00008 0.00071 0.00079 2.05609 R14 2.05523 0.00005 0.00006 0.00049 0.00055 2.05577 A1 2.11541 -0.00011 -0.00182 -0.01286 -0.01632 2.09909 A2 2.05943 0.00031 0.00203 0.01058 0.01336 2.07278 A3 2.10701 -0.00021 0.00002 0.00128 0.00206 2.10907 A4 1.96810 0.00050 -0.00331 -0.01564 -0.02173 1.94637 A5 1.92411 -0.00007 0.00283 0.01616 0.01990 1.94401 A6 1.89210 0.00001 -0.00018 -0.00205 -0.00180 1.89030 A7 1.91289 -0.00022 0.00114 0.00679 0.00905 1.92194 A8 1.92057 -0.00045 -0.00117 -0.01017 -0.01104 1.90953 A9 1.84176 0.00021 0.00100 0.00620 0.00686 1.84861 A10 1.96990 0.00001 -0.00293 -0.01652 -0.02185 1.94805 A11 1.91539 0.00000 -0.00050 -0.00173 -0.00193 1.91346 A12 1.91499 -0.00024 0.00085 0.00302 0.00484 1.91983 A13 1.89142 -0.00013 0.00044 -0.00179 -0.00080 1.89062 A14 1.92549 0.00024 0.00135 0.01167 0.01379 1.93929 A15 1.84214 0.00013 0.00106 0.00681 0.00753 1.84967 A16 2.11203 -0.00022 -0.00212 -0.00891 -0.01249 2.09955 A17 2.05938 0.00029 0.00121 0.01036 0.01177 2.07114 A18 2.10652 0.00000 -0.00021 0.00374 0.00374 2.11025 A19 2.11108 -0.00037 -0.00037 -0.00506 -0.00593 2.10515 A20 2.10622 0.00010 -0.00077 -0.00176 -0.00230 2.10392 A21 2.06567 0.00027 0.00110 0.00700 0.00833 2.07400 A22 2.10934 0.00018 -0.00071 -0.00310 -0.00457 2.10477 A23 2.10599 -0.00012 -0.00001 0.00007 0.00044 2.10643 A24 2.06749 -0.00006 0.00065 0.00300 0.00402 2.07151 D1 0.44819 0.00025 0.01277 0.09382 0.10619 0.55439 D2 2.59239 0.00026 0.01401 0.10344 0.11691 2.70930 D3 -1.68279 0.00048 0.01661 0.11842 0.13505 -1.54774 D4 -2.74845 -0.00004 0.01685 0.07339 0.09005 -2.65840 D5 -0.60425 -0.00003 0.01809 0.08301 0.10077 -0.50348 D6 1.40375 0.00019 0.02068 0.09799 0.11891 1.52266 D7 -0.02907 0.00005 0.00016 -0.02125 -0.02096 -0.05004 D8 3.08308 0.00012 -0.00325 -0.02233 -0.02530 3.05778 D9 -3.11412 0.00033 -0.00410 -0.00053 -0.00482 -3.11894 D10 -0.00197 0.00040 -0.00751 -0.00162 -0.00915 -0.01112 D11 -0.63862 -0.00011 -0.02086 -0.10704 -0.12779 -0.76642 D12 1.47291 -0.00027 -0.02264 -0.12164 -0.14447 1.32844 D13 -2.79369 -0.00025 -0.02117 -0.11270 -0.13371 -2.92740 D14 -2.78909 -0.00021 -0.02304 -0.12193 -0.14473 -2.93382 D15 -0.67755 -0.00037 -0.02482 -0.13654 -0.16141 -0.83895 D16 1.33903 -0.00035 -0.02335 -0.12760 -0.15065 1.18838 D17 1.47623 -0.00008 -0.02424 -0.12753 -0.15185 1.32438 D18 -2.69541 -0.00024 -0.02602 -0.14214 -0.16853 -2.86394 D19 -0.67883 -0.00022 -0.02455 -0.13320 -0.15777 -0.83661 D20 0.47256 -0.00028 0.01788 0.05515 0.07257 0.54514 D21 -2.77830 0.00045 0.00152 0.10924 0.11059 -2.66771 D22 -1.65255 -0.00019 0.02013 0.06936 0.08945 -1.56311 D23 1.37977 0.00053 0.00377 0.12345 0.12746 1.50723 D24 2.62181 -0.00041 0.01790 0.05593 0.07329 2.69510 D25 -0.62905 0.00032 0.00154 0.11002 0.11131 -0.51775 D26 -0.05366 0.00034 -0.00493 0.01874 0.01381 -0.03984 D27 3.06578 0.00046 -0.00947 0.02892 0.01965 3.08543 D28 -3.08303 -0.00043 0.01184 -0.03720 -0.02553 -3.10857 D29 0.03641 -0.00030 0.00730 -0.02702 -0.01970 0.01671 D30 -0.19347 -0.00012 -0.00479 -0.03884 -0.04325 -0.23671 D31 2.97693 -0.00019 -0.00145 -0.03773 -0.03894 2.93798 D32 2.96977 -0.00024 -0.00035 -0.04868 -0.04885 2.92092 D33 -0.14302 -0.00031 0.00299 -0.04757 -0.04455 -0.18757 Item Value Threshold Converged? Maximum Force 0.003331 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.247640 0.001800 NO RMS Displacement 0.070361 0.001200 NO Predicted change in Energy=-3.119730D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095730 1.428261 -0.086390 2 6 0 1.210957 0.741810 0.242432 3 6 0 1.190012 -0.738211 -0.171388 4 6 0 -0.111496 -1.405833 0.213051 5 6 0 -1.253126 -0.699251 0.240202 6 6 0 -1.249265 0.740201 -0.053348 7 1 0 -0.090005 2.498778 -0.282745 8 1 0 2.059419 1.252263 -0.226503 9 1 0 1.311692 -0.819190 -1.265978 10 1 0 -0.113079 -2.477816 0.399674 11 1 0 -2.199667 -1.186296 0.465306 12 1 0 -2.200611 1.243317 -0.212316 13 1 0 1.377176 0.815949 1.331226 14 1 0 2.046647 -1.261916 0.266821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512207 0.000000 3 C 2.520706 1.536929 0.000000 4 C 2.849913 2.522324 1.512427 0.000000 5 C 2.443877 2.854534 2.477871 1.342875 0.000000 6 C 1.343563 2.477938 2.854769 2.443553 1.469084 7 H 1.088391 2.248388 3.482663 3.936021 3.442922 8 H 2.166858 1.095605 2.172762 3.459994 3.872877 9 H 2.902292 2.173056 1.104306 2.134746 2.976785 10 H 3.936241 3.484794 2.247306 1.088107 2.118592 11 H 3.401004 3.924235 3.477943 2.114779 1.088038 12 H 2.116740 3.478089 3.927398 3.400491 2.208183 13 H 2.134014 1.103901 2.169861 2.898755 3.225625 14 H 3.457107 2.171150 1.095499 2.163605 3.347507 6 7 8 9 10 6 C 0.000000 7 H 2.118749 0.000000 8 H 3.352548 2.485355 0.000000 9 H 3.234296 3.733686 2.435266 0.000000 10 H 3.442641 5.023217 4.361804 2.748710 0.000000 11 H 2.209900 4.311615 4.956308 3.932143 2.454828 12 H 1.087868 2.456786 4.260064 4.207186 4.310354 13 H 2.970013 2.754893 1.755661 3.069762 3.733302 14 H 3.869628 4.360060 2.562153 1.756599 2.482032 11 12 13 14 11 H 0.000000 12 H 2.522338 0.000000 13 H 4.189584 3.919914 0.000000 14 H 4.251624 4.954288 2.428719 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109589 -1.423320 -0.070493 2 6 0 -1.193447 -0.726286 0.250456 3 6 0 -1.192789 0.727550 -0.248052 4 6 0 0.113018 1.423356 0.065246 5 6 0 1.259830 0.725808 0.104796 6 6 0 1.258800 -0.728155 -0.105434 7 1 0 0.106504 -2.503381 -0.204856 8 1 0 -2.049491 -1.267555 -0.167357 9 1 0 -1.341558 0.744707 -1.342157 10 1 0 0.111717 2.504297 0.189914 11 1 0 2.208166 1.230211 0.278182 12 1 0 2.209465 -1.234340 -0.258635 13 1 0 -1.332673 -0.738535 1.345474 14 1 0 -2.042137 1.270887 0.180330 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0622936 5.0458354 2.6823944 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6877666176 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.45D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999492 0.004805 -0.000873 -0.031503 Ang= 3.65 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418833397 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151961 0.000995275 0.000082207 2 6 -0.000181639 -0.000126242 -0.000165648 3 6 -0.000020188 -0.000504871 -0.000380072 4 6 0.000904527 -0.000693084 -0.000366101 5 6 -0.000573676 0.001125971 0.000756682 6 6 -0.000109770 -0.000997406 0.000691366 7 1 -0.000189790 -0.000214741 0.000696894 8 1 -0.000090384 0.000389123 -0.000673380 9 1 0.000133471 0.000247804 0.000280223 10 1 -0.000220223 0.000129825 -0.000186212 11 1 -0.000064697 0.000560974 -0.000067010 12 1 0.000086594 -0.000430997 -0.001058971 13 1 -0.000011238 -0.000022031 -0.000041704 14 1 0.000185053 -0.000459601 0.000431726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001125971 RMS 0.000490246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001067894 RMS 0.000312936 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -2.06D-04 DEPred=-3.12D-04 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 5.92D-01 DXNew= 2.4000D+00 1.7746D+00 Trust test= 6.60D-01 RLast= 5.92D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00224 0.00778 0.01006 0.01213 0.01642 Eigenvalues --- 0.02007 0.02547 0.03611 0.04029 0.05418 Eigenvalues --- 0.05912 0.08965 0.09164 0.09352 0.12018 Eigenvalues --- 0.15691 0.15861 0.15991 0.16017 0.20404 Eigenvalues --- 0.20838 0.21586 0.24178 0.27524 0.28030 Eigenvalues --- 0.28180 0.28224 0.28894 0.29379 0.34324 Eigenvalues --- 0.34613 0.34629 0.34652 0.34707 0.39889 Eigenvalues --- 0.55338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.41813065D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71023 0.06778 0.22199 Iteration 1 RMS(Cart)= 0.02449847 RMS(Int)= 0.00043039 Iteration 2 RMS(Cart)= 0.00038546 RMS(Int)= 0.00029344 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00029344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85766 0.00006 -0.00101 0.00099 0.00009 2.85775 R2 2.53897 0.00009 -0.00117 0.00070 -0.00060 2.53837 R3 2.05676 -0.00034 -0.00014 -0.00056 -0.00071 2.05605 R4 2.90437 0.00060 0.00627 -0.00021 0.00633 2.91070 R5 2.07039 0.00040 0.00111 0.00051 0.00162 2.07202 R6 2.08607 -0.00005 -0.00096 0.00042 -0.00054 2.08553 R7 2.85807 0.00004 -0.00102 0.00048 -0.00044 2.85763 R8 2.08684 -0.00028 -0.00129 -0.00006 -0.00134 2.08549 R9 2.07019 0.00054 0.00111 0.00088 0.00199 2.07218 R10 2.53767 0.00094 -0.00023 0.00127 0.00089 2.53856 R11 2.05622 -0.00016 0.00003 -0.00029 -0.00026 2.05597 R12 2.77617 -0.00107 -0.00097 -0.00217 -0.00339 2.77277 R13 2.05609 -0.00021 -0.00029 -0.00030 -0.00060 2.05550 R14 2.05577 -0.00012 -0.00021 -0.00006 -0.00026 2.05551 A1 2.09909 -0.00029 0.00628 -0.00228 0.00466 2.10375 A2 2.07278 0.00028 -0.00559 0.00249 -0.00343 2.06935 A3 2.10907 0.00002 -0.00062 0.00012 -0.00084 2.10823 A4 1.94637 0.00034 0.00911 -0.00008 0.01027 1.95665 A5 1.94401 -0.00037 -0.00816 -0.00045 -0.00902 1.93499 A6 1.89030 -0.00012 0.00067 -0.00054 -0.00005 1.89024 A7 1.92194 0.00013 -0.00359 0.00125 -0.00285 1.91908 A8 1.90953 -0.00019 0.00419 -0.00266 0.00141 1.91094 A9 1.84861 0.00020 -0.00283 0.00251 -0.00017 1.84845 A10 1.94805 -0.00027 0.00882 -0.00198 0.00802 1.95607 A11 1.91346 -0.00023 0.00099 -0.00239 -0.00157 1.91189 A12 1.91983 0.00035 -0.00212 0.00196 -0.00063 1.91920 A13 1.89062 0.00020 -0.00015 0.00073 0.00032 1.89094 A14 1.93929 -0.00007 -0.00514 0.00017 -0.00535 1.93394 A15 1.84967 0.00003 -0.00308 0.00163 -0.00129 1.84838 A16 2.09955 -0.00020 0.00542 -0.00163 0.00445 2.10400 A17 2.07114 0.00029 -0.00444 0.00236 -0.00235 2.06879 A18 2.11025 -0.00009 -0.00090 -0.00095 -0.00214 2.10811 A19 2.10515 0.00022 0.00204 -0.00031 0.00203 2.10717 A20 2.10392 0.00043 0.00132 0.00094 0.00212 2.10604 A21 2.07400 -0.00065 -0.00334 -0.00072 -0.00421 2.06979 A22 2.10477 0.00029 0.00193 0.00056 0.00279 2.10756 A23 2.10643 0.00006 -0.00012 0.00033 0.00004 2.10646 A24 2.07151 -0.00034 -0.00172 -0.00062 -0.00251 2.06899 D1 0.55439 -0.00024 -0.04162 -0.00101 -0.04244 0.51195 D2 2.70930 -0.00009 -0.04578 0.00022 -0.04530 2.66400 D3 -1.54774 -0.00013 -0.05324 0.00269 -0.05055 -1.59829 D4 -2.65840 -0.00018 -0.04040 0.00425 -0.03607 -2.69447 D5 -0.50348 -0.00004 -0.04456 0.00548 -0.03893 -0.54241 D6 1.52266 -0.00008 -0.05202 0.00795 -0.04418 1.47848 D7 -0.05004 0.00039 0.00594 0.01111 0.01702 -0.03302 D8 3.05778 0.00062 0.01009 0.02072 0.03071 3.08849 D9 -3.11894 0.00032 0.00488 0.00564 0.01060 -3.10834 D10 -0.01112 0.00056 0.00903 0.01525 0.02429 0.01317 D11 -0.76642 0.00013 0.05475 -0.00708 0.04765 -0.71877 D12 1.32844 0.00005 0.06109 -0.00902 0.05217 1.38061 D13 -2.92740 0.00016 0.05672 -0.00731 0.04934 -2.87807 D14 -2.93382 0.00027 0.06151 -0.00734 0.05407 -2.87975 D15 -0.83895 0.00020 0.06785 -0.00929 0.05859 -0.78036 D16 1.18838 0.00030 0.06348 -0.00758 0.05576 1.24414 D17 1.32438 0.00006 0.06459 -0.00955 0.05509 1.37947 D18 -2.86394 -0.00001 0.07093 -0.01150 0.05960 -2.80434 D19 -0.83661 0.00009 0.06656 -0.00979 0.05678 -0.77983 D20 0.54514 -0.00021 -0.03622 0.00472 -0.03130 0.51384 D21 -2.66771 -0.00028 -0.03334 0.00121 -0.03202 -2.69973 D22 -1.56311 0.00011 -0.04302 0.00844 -0.03458 -1.59769 D23 1.50723 0.00004 -0.04014 0.00494 -0.03530 1.47193 D24 2.69510 -0.00001 -0.03644 0.00596 -0.03024 2.66486 D25 -0.51775 -0.00007 -0.03356 0.00245 -0.03097 -0.54871 D26 -0.03984 0.00010 0.00018 0.00449 0.00465 -0.03519 D27 3.08543 -0.00016 0.00235 -0.00168 0.00055 3.08598 D28 -3.10857 0.00016 -0.00266 0.00794 0.00539 -3.10318 D29 0.01671 -0.00011 -0.00049 0.00177 0.00129 0.01800 D30 -0.23671 -0.00031 0.01660 -0.01315 0.00329 -0.23343 D31 2.93798 -0.00054 0.01252 -0.02260 -0.01016 2.92783 D32 2.92092 -0.00005 0.01446 -0.00711 0.00725 2.92817 D33 -0.18757 -0.00029 0.01037 -0.01655 -0.00620 -0.19377 Item Value Threshold Converged? Maximum Force 0.001068 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.092131 0.001800 NO RMS Displacement 0.024462 0.001200 NO Predicted change in Energy=-8.046503D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100677 1.431686 -0.069473 2 6 0 1.213444 0.746206 0.230726 3 6 0 1.192425 -0.743732 -0.159273 4 6 0 -0.115947 -1.408318 0.205717 5 6 0 -1.256939 -0.699879 0.234537 6 6 0 -1.252303 0.740735 -0.043935 7 1 0 -0.099099 2.505383 -0.245408 8 1 0 2.043242 1.253798 -0.275257 9 1 0 1.340072 -0.842355 -1.248491 10 1 0 -0.123082 -2.482697 0.377001 11 1 0 -2.206637 -1.186043 0.446332 12 1 0 -2.203666 1.240898 -0.210966 13 1 0 1.414830 0.841060 1.311658 14 1 0 2.037262 -1.264677 0.306875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512255 0.000000 3 C 2.532315 1.540278 0.000000 4 C 2.853346 2.531774 1.512193 0.000000 5 C 2.443959 2.862511 2.481208 1.343346 0.000000 6 C 1.343246 2.481004 2.862454 2.443780 1.467289 7 H 1.088017 2.245924 3.497457 3.939651 3.441605 8 H 2.161106 1.096464 2.174275 3.461257 3.868842 9 H 2.938895 2.174315 1.103596 2.134251 2.994018 10 H 3.939827 3.497644 2.245472 1.087971 2.117634 11 H 3.399063 3.934085 3.480807 2.116196 1.087722 12 H 2.116361 3.480869 3.933810 3.398608 2.204853 13 H 2.133805 1.103615 2.173630 2.937020 3.266961 14 H 3.461618 2.174426 1.096553 2.160365 3.343052 6 7 8 9 10 6 C 0.000000 7 H 2.117653 0.000000 8 H 3.343256 2.481326 0.000000 9 H 3.267651 3.779516 2.415676 0.000000 10 H 3.441344 5.026820 4.368043 2.733819 0.000000 11 H 2.205354 4.306605 4.953280 3.945845 2.455061 12 H 1.087728 2.455466 4.247414 4.239632 4.305775 13 H 2.993542 2.736129 1.756005 3.064937 3.779698 14 H 3.868590 4.368342 2.584885 1.756017 2.481044 11 12 13 14 11 H 0.000000 12 H 2.514377 0.000000 13 H 4.239452 3.946107 0.000000 14 H 4.246918 4.952932 2.414775 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117369 -1.425238 -0.062976 2 6 0 -1.195609 -0.735926 0.233424 3 6 0 -1.198175 0.731799 -0.233731 4 6 0 0.112219 1.425274 0.064076 5 6 0 1.260268 0.728743 0.101593 6 6 0 1.262646 -0.724408 -0.101582 7 1 0 0.121779 -2.506617 -0.182890 8 1 0 -2.032479 -1.276019 -0.225032 9 1 0 -1.372940 0.772332 -1.322647 10 1 0 0.113245 2.507139 0.179175 11 1 0 2.210118 1.233104 0.264515 12 1 0 2.214430 -1.224720 -0.265742 13 1 0 -1.369996 -0.776010 1.322437 14 1 0 -2.036465 1.269323 0.225361 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0526995 5.0362736 2.6684496 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.4820163636 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.40D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001703 0.000231 -0.001305 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418903919 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101187 -0.000033527 -0.000531798 2 6 -0.000074110 -0.000115062 0.000629989 3 6 -0.000118599 0.000083453 -0.000360951 4 6 -0.000048277 -0.000046363 -0.000025100 5 6 0.000287118 -0.000041409 0.000065167 6 6 0.000044854 -0.000012325 0.000062972 7 1 -0.000041759 -0.000054907 0.000107460 8 1 -0.000078898 -0.000039151 -0.000008999 9 1 0.000007794 -0.000002336 -0.000038547 10 1 -0.000039452 0.000042144 0.000097697 11 1 -0.000048575 0.000078712 0.000003734 12 1 -0.000022081 -0.000012645 -0.000004189 13 1 0.000072975 0.000012641 0.000030452 14 1 -0.000042179 0.000140776 -0.000027885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629989 RMS 0.000157158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198944 RMS 0.000071808 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -7.05D-05 DEPred=-8.05D-05 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 2.9844D+00 6.4938D-01 Trust test= 8.76D-01 RLast= 2.16D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00247 0.00773 0.01008 0.01183 0.01644 Eigenvalues --- 0.01916 0.02391 0.03585 0.04107 0.05397 Eigenvalues --- 0.05882 0.09066 0.09242 0.09465 0.12087 Eigenvalues --- 0.15556 0.15864 0.15909 0.15998 0.20608 Eigenvalues --- 0.20902 0.21649 0.24214 0.27531 0.28026 Eigenvalues --- 0.28191 0.28274 0.28903 0.29404 0.34018 Eigenvalues --- 0.34606 0.34625 0.34647 0.34688 0.40758 Eigenvalues --- 0.55419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.73095400D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00459 0.09265 -0.08292 -0.01433 Iteration 1 RMS(Cart)= 0.00881471 RMS(Int)= 0.00005172 Iteration 2 RMS(Cart)= 0.00004807 RMS(Int)= 0.00003677 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85775 -0.00006 0.00030 -0.00037 -0.00009 2.85766 R2 2.53837 -0.00011 0.00032 -0.00022 0.00011 2.53848 R3 2.05605 -0.00007 0.00003 -0.00035 -0.00032 2.05573 R4 2.91070 -0.00007 -0.00154 0.00018 -0.00140 2.90931 R5 2.07202 -0.00007 -0.00018 -0.00015 -0.00034 2.07168 R6 2.08553 0.00004 0.00033 -0.00006 0.00027 2.08580 R7 2.85763 -0.00002 0.00026 -0.00019 0.00006 2.85770 R8 2.08549 0.00004 0.00038 -0.00018 0.00020 2.08570 R9 2.07218 -0.00011 -0.00015 -0.00026 -0.00041 2.07178 R10 2.53856 -0.00019 0.00054 -0.00076 -0.00020 2.53836 R11 2.05597 -0.00003 0.00000 -0.00015 -0.00015 2.05582 R12 2.77277 -0.00010 0.00022 -0.00060 -0.00035 2.77242 R13 2.05550 0.00001 0.00008 -0.00009 -0.00001 2.05549 R14 2.05551 0.00001 0.00006 -0.00002 0.00003 2.05554 A1 2.10375 -0.00003 -0.00167 -0.00081 -0.00257 2.10118 A2 2.06935 0.00004 0.00139 0.00055 0.00199 2.07134 A3 2.10823 -0.00002 0.00020 0.00006 0.00030 2.10854 A4 1.95665 -0.00008 -0.00225 -0.00121 -0.00362 1.95303 A5 1.93499 -0.00006 0.00205 -0.00220 -0.00011 1.93488 A6 1.89024 0.00012 -0.00018 0.00221 0.00206 1.89230 A7 1.91908 -0.00003 0.00093 -0.00100 -0.00001 1.91908 A8 1.91094 0.00006 -0.00113 0.00189 0.00078 1.91173 A9 1.84845 -0.00001 0.00072 0.00052 0.00122 1.84966 A10 1.95607 0.00000 -0.00225 -0.00100 -0.00339 1.95268 A11 1.91189 0.00006 -0.00022 0.00076 0.00056 1.91245 A12 1.91920 -0.00013 0.00051 -0.00097 -0.00040 1.91881 A13 1.89094 0.00005 -0.00005 0.00152 0.00150 1.89244 A14 1.93394 0.00002 0.00139 -0.00052 0.00091 1.93484 A15 1.84838 0.00001 0.00078 0.00035 0.00112 1.84950 A16 2.10400 -0.00008 -0.00131 -0.00097 -0.00237 2.10163 A17 2.06879 0.00010 0.00120 0.00095 0.00216 2.07096 A18 2.10811 -0.00002 0.00034 0.00003 0.00039 2.10850 A19 2.10717 0.00006 -0.00059 0.00024 -0.00039 2.10679 A20 2.10604 0.00006 -0.00026 0.00102 0.00079 2.10683 A21 2.06979 -0.00012 0.00085 -0.00130 -0.00043 2.06936 A22 2.10756 0.00000 -0.00047 -0.00023 -0.00075 2.10681 A23 2.10646 0.00002 0.00004 0.00047 0.00053 2.10700 A24 2.06899 -0.00002 0.00041 -0.00023 0.00021 2.06921 D1 0.51195 0.00016 0.01083 0.00397 0.01478 0.52672 D2 2.66400 0.00002 0.01193 0.00018 0.01208 2.67608 D3 -1.59829 0.00005 0.01381 0.00088 0.01470 -1.58359 D4 -2.69447 0.00005 0.00951 0.00051 0.01001 -2.68446 D5 -0.54241 -0.00008 0.01061 -0.00328 0.00731 -0.53510 D6 1.47848 -0.00006 0.01249 -0.00258 0.00993 1.48841 D7 -0.03302 -0.00005 -0.00195 0.00044 -0.00150 -0.03452 D8 3.08849 -0.00008 -0.00250 0.00079 -0.00169 3.08680 D9 -3.10834 0.00006 -0.00064 0.00397 0.00331 -3.10503 D10 0.01317 0.00003 -0.00119 0.00431 0.00312 0.01629 D11 -0.71877 -0.00020 -0.01335 -0.00578 -0.01913 -0.73791 D12 1.38061 -0.00010 -0.01505 -0.00401 -0.01907 1.36154 D13 -2.87807 -0.00013 -0.01394 -0.00369 -0.01762 -2.89569 D14 -2.87975 -0.00005 -0.01509 -0.00136 -0.01644 -2.89618 D15 -0.78036 0.00005 -0.01679 0.00042 -0.01637 -0.79673 D16 1.24414 0.00002 -0.01567 0.00073 -0.01492 1.22922 D17 1.37947 -0.00005 -0.01584 -0.00250 -0.01835 1.36111 D18 -2.80434 0.00005 -0.01754 -0.00073 -0.01829 -2.82263 D19 -0.77983 0.00002 -0.01643 -0.00041 -0.01684 -0.79667 D20 0.51384 0.00011 0.00789 0.00324 0.01110 0.52494 D21 -2.69973 0.00014 0.01069 0.00342 0.01410 -2.68563 D22 -1.59769 0.00000 0.00964 0.00190 0.01154 -1.58615 D23 1.47193 0.00003 0.01244 0.00208 0.01453 1.48647 D24 2.66486 -0.00005 0.00797 0.00088 0.00881 2.67367 D25 -0.54871 -0.00002 0.01077 0.00106 0.01181 -0.53690 D26 -0.03519 0.00004 0.00109 0.00131 0.00240 -0.03279 D27 3.08598 0.00000 0.00139 -0.00053 0.00087 3.08685 D28 -3.10318 0.00001 -0.00181 0.00109 -0.00073 -3.10391 D29 0.01800 -0.00003 -0.00151 -0.00075 -0.00226 0.01574 D30 -0.23343 -0.00008 -0.00445 -0.00349 -0.00793 -0.24135 D31 2.92783 -0.00005 -0.00391 -0.00384 -0.00774 2.92008 D32 2.92817 -0.00004 -0.00474 -0.00172 -0.00645 2.92172 D33 -0.19377 -0.00001 -0.00420 -0.00206 -0.00626 -0.20003 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.029183 0.001800 NO RMS Displacement 0.008828 0.001200 NO Predicted change in Energy=-7.153026D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098852 1.430760 -0.074226 2 6 0 1.212303 0.744227 0.236122 3 6 0 1.191275 -0.742038 -0.164821 4 6 0 -0.114260 -1.407911 0.208039 5 6 0 -1.254775 -0.698979 0.238643 6 6 0 -1.250543 0.739827 -0.048085 7 1 0 -0.096758 2.503785 -0.253176 8 1 0 2.046728 1.253761 -0.259814 9 1 0 1.330009 -0.832679 -1.256011 10 1 0 -0.120353 -2.481119 0.386071 11 1 0 -2.204126 -1.183098 0.456567 12 1 0 -2.201766 1.238474 -0.220477 13 1 0 1.403805 0.831510 1.319631 14 1 0 2.040236 -1.264453 0.291581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512207 0.000000 3 C 2.528574 1.539540 0.000000 4 C 2.852711 2.528291 1.512227 0.000000 5 C 2.443325 2.858203 2.479476 1.343241 0.000000 6 C 1.343303 2.479194 2.858676 2.443259 1.467104 7 H 1.087846 2.247020 3.493165 3.938830 3.441015 8 H 2.160853 1.096285 2.173485 3.460238 3.868020 9 H 2.925990 2.174155 1.103703 2.135474 2.988809 10 H 3.938925 3.493038 2.246831 1.087891 2.117704 11 H 3.397966 3.928762 3.479857 2.116565 1.087717 12 H 2.116745 3.479745 3.929154 3.397743 2.204837 13 H 2.135396 1.103758 2.173665 2.924920 3.252534 14 H 3.460302 2.173326 1.096337 2.160882 3.343600 6 7 8 9 10 6 C 0.000000 7 H 2.117741 0.000000 8 H 3.343793 2.481358 0.000000 9 H 3.254399 3.764749 2.420604 0.000000 10 H 3.440975 5.025779 4.366089 2.741776 0.000000 11 H 2.204912 4.305559 4.951893 3.942820 2.456000 12 H 1.087747 2.456245 4.248704 4.223203 4.305293 13 H 2.987409 2.742611 1.756785 3.067393 3.764053 14 H 3.868041 4.366133 2.577882 1.756671 2.481401 11 12 13 14 11 H 0.000000 12 H 2.514439 0.000000 13 H 4.221456 3.941788 0.000000 14 H 4.248347 4.951912 2.419709 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120038 -1.424435 -0.064820 2 6 0 -1.191671 -0.736662 0.240399 3 6 0 -1.198624 0.725929 -0.240186 4 6 0 0.107159 1.425332 0.064114 5 6 0 1.256748 0.731720 0.104656 6 6 0 1.263405 -0.720428 -0.104191 7 1 0 0.126902 -2.505514 -0.185776 8 1 0 -2.031399 -1.281409 -0.206759 9 1 0 -1.364608 0.755985 -1.330922 10 1 0 0.104269 2.506589 0.184044 11 1 0 2.205004 1.237349 0.272822 12 1 0 2.216303 -1.217125 -0.272923 13 1 0 -1.356029 -0.767425 1.331418 14 1 0 -2.042776 1.262821 0.208265 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0554586 5.0416978 2.6745646 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5738246081 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000615 -0.000033 -0.001403 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418911668 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019095 0.000000776 0.000062149 2 6 0.000031263 0.000053314 0.000006990 3 6 -0.000014506 -0.000039022 0.000028438 4 6 0.000089377 -0.000113547 0.000006361 5 6 -0.000061556 -0.000027370 -0.000074816 6 6 -0.000039493 0.000064281 -0.000001356 7 1 0.000005860 0.000021434 -0.000014423 8 1 0.000047523 0.000017557 -0.000013560 9 1 0.000003522 0.000057949 0.000034135 10 1 -0.000011013 -0.000000285 0.000014103 11 1 -0.000036614 0.000018567 0.000025302 12 1 -0.000017640 -0.000009820 -0.000001753 13 1 0.000006207 -0.000027287 -0.000074122 14 1 0.000016167 -0.000016547 0.000002553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113547 RMS 0.000039416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122897 RMS 0.000028684 Search for a local minimum. Step number 8 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 5 6 7 8 DE= -7.75D-06 DEPred=-7.15D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.91D-02 DXNew= 2.9844D+00 2.0730D-01 Trust test= 1.08D+00 RLast= 6.91D-02 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00234 0.00768 0.01013 0.01160 0.01663 Eigenvalues --- 0.01913 0.02448 0.03605 0.04239 0.05403 Eigenvalues --- 0.05876 0.09031 0.09210 0.09407 0.12080 Eigenvalues --- 0.15433 0.15847 0.15891 0.15999 0.20570 Eigenvalues --- 0.20785 0.21665 0.24202 0.27585 0.28040 Eigenvalues --- 0.28209 0.28306 0.28896 0.29374 0.34323 Eigenvalues --- 0.34611 0.34632 0.34647 0.34714 0.41378 Eigenvalues --- 0.55486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.31475469D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88016 0.12889 0.00165 -0.01575 0.00504 Iteration 1 RMS(Cart)= 0.00067905 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85766 0.00005 0.00004 0.00011 0.00015 2.85781 R2 2.53848 0.00005 0.00001 0.00006 0.00006 2.53854 R3 2.05573 0.00002 0.00003 0.00003 0.00007 2.05580 R4 2.90931 0.00003 0.00011 0.00007 0.00018 2.90949 R5 2.07168 0.00005 0.00005 0.00012 0.00017 2.07185 R6 2.08580 -0.00007 0.00000 -0.00022 -0.00022 2.08558 R7 2.85770 0.00004 0.00001 0.00010 0.00011 2.85780 R8 2.08570 -0.00004 0.00000 -0.00010 -0.00010 2.08559 R9 2.07178 0.00002 0.00007 0.00000 0.00007 2.07185 R10 2.53836 0.00012 0.00014 0.00009 0.00023 2.53859 R11 2.05582 0.00000 0.00002 -0.00001 0.00001 2.05582 R12 2.77242 0.00007 0.00003 0.00014 0.00016 2.77259 R13 2.05549 0.00003 0.00000 0.00007 0.00007 2.05556 R14 2.05554 0.00001 0.00000 0.00003 0.00003 2.05558 A1 2.10118 0.00002 0.00021 0.00008 0.00030 2.10147 A2 2.07134 -0.00001 -0.00017 -0.00003 -0.00020 2.07114 A3 2.10854 0.00000 -0.00002 -0.00003 -0.00006 2.10848 A4 1.95303 0.00000 0.00036 -0.00017 0.00019 1.95322 A5 1.93488 0.00001 0.00009 -0.00001 0.00008 1.93496 A6 1.89230 0.00001 -0.00026 0.00035 0.00009 1.89239 A7 1.91908 0.00001 0.00005 -0.00008 -0.00003 1.91904 A8 1.91173 -0.00003 -0.00018 -0.00003 -0.00020 1.91152 A9 1.84966 0.00000 -0.00009 -0.00005 -0.00014 1.84952 A10 1.95268 0.00005 0.00030 0.00011 0.00042 1.95310 A11 1.91245 -0.00006 -0.00009 -0.00043 -0.00052 1.91193 A12 1.91881 0.00000 0.00008 -0.00003 0.00004 1.91885 A13 1.89244 0.00001 -0.00019 0.00025 0.00006 1.89250 A14 1.93484 -0.00001 -0.00004 0.00003 0.00000 1.93484 A15 1.84950 0.00001 -0.00009 0.00006 -0.00003 1.84947 A16 2.10163 -0.00004 0.00023 -0.00028 -0.00004 2.10158 A17 2.07096 0.00003 -0.00018 0.00028 0.00009 2.07105 A18 2.10850 0.00000 -0.00002 -0.00002 -0.00005 2.10846 A19 2.10679 0.00000 0.00001 0.00005 0.00006 2.10685 A20 2.10683 0.00003 -0.00008 0.00024 0.00015 2.10698 A21 2.06936 -0.00003 0.00008 -0.00026 -0.00018 2.06918 A22 2.10681 0.00000 0.00008 0.00002 0.00010 2.10690 A23 2.10700 0.00002 -0.00006 0.00010 0.00004 2.10704 A24 2.06921 -0.00002 -0.00002 -0.00012 -0.00014 2.06907 D1 0.52672 -0.00003 -0.00126 -0.00045 -0.00171 0.52501 D2 2.67608 -0.00001 -0.00088 -0.00069 -0.00157 2.67452 D3 -1.58359 0.00000 -0.00109 -0.00055 -0.00164 -1.58523 D4 -2.68446 -0.00001 -0.00089 -0.00015 -0.00104 -2.68550 D5 -0.53510 0.00000 -0.00050 -0.00039 -0.00089 -0.53599 D6 1.48841 0.00001 -0.00072 -0.00025 -0.00097 1.48744 D7 -0.03452 0.00000 0.00011 0.00050 0.00061 -0.03391 D8 3.08680 0.00001 0.00027 0.00022 0.00050 3.08729 D9 -3.10503 -0.00001 -0.00027 0.00020 -0.00007 -3.10510 D10 0.01629 -0.00001 -0.00011 -0.00008 -0.00019 0.01610 D11 -0.73791 0.00002 0.00176 -0.00034 0.00141 -0.73649 D12 1.36154 0.00002 0.00165 -0.00024 0.00140 1.36295 D13 -2.89569 0.00001 0.00153 -0.00044 0.00110 -2.89459 D14 -2.89618 0.00000 0.00135 -0.00015 0.00121 -2.89498 D15 -0.79673 0.00000 0.00124 -0.00005 0.00120 -0.79554 D16 1.22922 -0.00002 0.00113 -0.00024 0.00089 1.23011 D17 1.36111 0.00002 0.00154 -0.00003 0.00151 1.36262 D18 -2.82263 0.00002 0.00143 0.00007 0.00150 -2.82112 D19 -0.79667 0.00000 0.00132 -0.00012 0.00119 -0.79548 D20 0.52494 -0.00001 -0.00118 0.00104 -0.00014 0.52480 D21 -2.68563 -0.00001 -0.00082 0.00070 -0.00012 -2.68576 D22 -1.58615 0.00003 -0.00113 0.00134 0.00021 -1.58593 D23 1.48647 0.00003 -0.00077 0.00100 0.00023 1.48669 D24 2.67367 0.00001 -0.00089 0.00110 0.00021 2.67388 D25 -0.53690 0.00001 -0.00053 0.00076 0.00023 -0.53668 D26 -0.03279 -0.00001 0.00000 -0.00095 -0.00095 -0.03375 D27 3.08685 0.00002 0.00029 0.00009 0.00038 3.08723 D28 -3.10391 -0.00001 -0.00037 -0.00061 -0.00097 -3.10488 D29 0.01574 0.00001 -0.00007 0.00043 0.00036 0.01610 D30 -0.24135 0.00002 0.00061 0.00018 0.00079 -0.24056 D31 2.92008 0.00001 0.00045 0.00046 0.00090 2.92099 D32 2.92172 0.00000 0.00032 -0.00084 -0.00051 2.92121 D33 -0.20003 -0.00001 0.00016 -0.00056 -0.00040 -0.20043 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002403 0.001800 NO RMS Displacement 0.000679 0.001200 YES Predicted change in Energy=-2.223809D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099018 1.430859 -0.073622 2 6 0 1.212490 0.744394 0.235775 3 6 0 1.191309 -0.742174 -0.164415 4 6 0 -0.114375 -1.408131 0.207998 5 6 0 -1.255065 -0.699213 0.237859 6 6 0 -1.250709 0.739837 -0.048078 7 1 0 -0.096999 2.504004 -0.252059 8 1 0 2.046587 1.253761 -0.261086 9 1 0 1.330520 -0.832846 -1.255488 10 1 0 -0.120524 -2.481292 0.386330 11 1 0 -2.204549 -1.183159 0.455779 12 1 0 -2.201970 1.238518 -0.220265 13 1 0 1.405073 0.832028 1.318944 14 1 0 2.040155 -1.264521 0.292370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512287 0.000000 3 C 2.528885 1.539637 0.000000 4 C 2.852965 2.528775 1.512284 0.000000 5 C 2.443496 2.858816 2.479600 1.343364 0.000000 6 C 1.343337 2.479504 2.858905 2.443480 1.467189 7 H 1.087881 2.246992 3.493578 3.939131 3.441182 8 H 2.161048 1.096378 2.173615 3.460559 3.868328 9 H 2.926558 2.173817 1.103649 2.135525 2.988845 10 H 3.939155 3.493514 2.246944 1.087895 2.117789 11 H 3.398031 3.929378 3.480081 2.116798 1.087756 12 H 2.116815 3.480038 3.929453 3.397972 2.204838 13 H 2.135446 1.103641 2.173513 2.925959 3.254193 14 H 3.460503 2.173470 1.096375 2.160959 3.343802 6 7 8 9 10 6 C 0.000000 7 H 2.117768 0.000000 8 H 3.343898 2.481563 0.000000 9 H 3.254829 3.765534 2.419817 0.000000 10 H 3.441177 5.026059 4.366479 2.741983 0.000000 11 H 2.204902 4.305574 4.952235 3.943079 2.456244 12 H 1.087764 2.456291 4.248781 4.223828 4.305504 13 H 2.988381 2.742221 1.756671 3.066767 3.765010 14 H 3.868221 4.366418 2.578390 1.756641 2.481510 11 12 13 14 11 H 0.000000 12 H 2.514272 0.000000 13 H 4.223198 3.942735 0.000000 14 H 4.248627 4.952133 2.419235 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115781 -1.424890 -0.064370 2 6 0 -1.194219 -0.733241 0.239824 3 6 0 -1.196432 0.729772 -0.239833 4 6 0 0.111596 1.425170 0.064286 5 6 0 1.259193 0.727988 0.104146 6 6 0 1.261302 -0.724346 -0.104091 7 1 0 0.119419 -2.506061 -0.184954 8 1 0 -2.035257 -1.275219 -0.208461 9 1 0 -1.362647 0.760519 -1.330460 10 1 0 0.112084 2.506384 0.184663 11 1 0 2.209113 1.230498 0.272512 12 1 0 2.212731 -1.223978 -0.272554 13 1 0 -1.359906 -0.764021 1.330523 14 1 0 -2.038862 1.269156 0.208959 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548234 5.0408848 2.6738638 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5584894666 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000029 0.000029 0.001537 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911863 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004556 -0.000016595 0.000005024 2 6 0.000000241 0.000014661 0.000016450 3 6 -0.000000157 -0.000016206 -0.000003009 4 6 -0.000028717 0.000004955 -0.000011364 5 6 0.000053352 -0.000037228 -0.000000115 6 6 0.000000488 0.000023337 -0.000010606 7 1 0.000001123 0.000002764 -0.000000097 8 1 -0.000009137 -0.000008789 -0.000000141 9 1 -0.000004514 0.000010240 0.000004149 10 1 -0.000001818 0.000004407 0.000000994 11 1 -0.000006760 0.000010270 -0.000001099 12 1 -0.000000495 -0.000003085 0.000004973 13 1 0.000004187 0.000009572 -0.000000414 14 1 -0.000003236 0.000001696 -0.000004744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053352 RMS 0.000013465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037306 RMS 0.000007017 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -1.95D-07 DEPred=-2.22D-07 R= 8.76D-01 Trust test= 8.76D-01 RLast= 5.63D-03 DXMaxT set to 1.77D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00235 0.00732 0.01022 0.01122 0.01666 Eigenvalues --- 0.01920 0.02500 0.03544 0.04268 0.05402 Eigenvalues --- 0.05854 0.09021 0.09321 0.09470 0.11984 Eigenvalues --- 0.15000 0.15738 0.15915 0.16007 0.20310 Eigenvalues --- 0.20675 0.21707 0.24116 0.27542 0.28061 Eigenvalues --- 0.28240 0.28487 0.28890 0.29474 0.34130 Eigenvalues --- 0.34610 0.34617 0.34655 0.34717 0.44867 Eigenvalues --- 0.56095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.17505093D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09694 -0.07037 -0.02968 -0.00157 0.00468 Iteration 1 RMS(Cart)= 0.00013085 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85781 -0.00001 0.00000 -0.00001 -0.00001 2.85780 R2 2.53854 -0.00001 0.00000 -0.00002 -0.00003 2.53851 R3 2.05580 0.00000 0.00000 0.00001 0.00001 2.05581 R4 2.90949 0.00001 0.00003 0.00005 0.00008 2.90957 R5 2.07185 -0.00001 0.00001 -0.00004 -0.00003 2.07182 R6 2.08558 0.00000 -0.00003 0.00000 -0.00003 2.08555 R7 2.85780 0.00000 0.00000 0.00000 0.00000 2.85780 R8 2.08559 -0.00001 -0.00002 -0.00002 -0.00004 2.08555 R9 2.07185 0.00000 0.00000 -0.00002 -0.00002 2.07183 R10 2.53859 -0.00004 -0.00002 -0.00010 -0.00012 2.53847 R11 2.05582 0.00000 0.00000 -0.00001 -0.00001 2.05581 R12 2.77259 0.00001 0.00001 0.00003 0.00004 2.77263 R13 2.05556 0.00000 0.00001 0.00000 0.00001 2.05557 R14 2.05558 0.00000 0.00000 -0.00001 0.00000 2.05557 A1 2.10147 0.00000 0.00002 0.00001 0.00004 2.10151 A2 2.07114 0.00000 -0.00002 0.00000 -0.00002 2.07112 A3 2.10848 0.00000 0.00000 0.00000 -0.00001 2.10847 A4 1.95322 -0.00001 -0.00001 0.00000 -0.00001 1.95321 A5 1.93496 0.00000 -0.00006 -0.00001 -0.00007 1.93488 A6 1.89239 0.00000 0.00007 0.00000 0.00007 1.89246 A7 1.91904 0.00000 -0.00004 -0.00009 -0.00013 1.91891 A8 1.91152 0.00001 0.00005 0.00012 0.00016 1.91169 A9 1.84952 0.00000 -0.00001 0.00000 -0.00002 1.84951 A10 1.95310 0.00001 0.00003 0.00006 0.00009 1.95319 A11 1.91193 -0.00001 -0.00002 -0.00014 -0.00016 1.91176 A12 1.91885 0.00000 -0.00003 0.00007 0.00004 1.91888 A13 1.89250 0.00000 0.00005 -0.00008 -0.00004 1.89246 A14 1.93484 0.00000 -0.00002 0.00007 0.00004 1.93488 A15 1.84947 0.00000 0.00000 0.00003 0.00002 1.84950 A16 2.10158 -0.00001 -0.00002 -0.00002 -0.00004 2.10154 A17 2.07105 0.00001 0.00002 0.00003 0.00005 2.07110 A18 2.10846 0.00000 -0.00001 0.00002 0.00001 2.10847 A19 2.10685 0.00001 0.00002 0.00005 0.00007 2.10691 A20 2.10698 0.00001 0.00004 0.00005 0.00009 2.10707 A21 2.06918 -0.00002 -0.00006 -0.00010 -0.00015 2.06903 A22 2.10690 0.00000 0.00000 -0.00002 -0.00002 2.10688 A23 2.10704 0.00001 0.00002 0.00003 0.00004 2.10709 A24 2.06907 0.00000 -0.00002 -0.00001 -0.00003 2.06904 D1 0.52501 0.00000 -0.00014 -0.00008 -0.00022 0.52479 D2 2.67452 -0.00001 -0.00024 -0.00021 -0.00044 2.67407 D3 -1.58523 -0.00001 -0.00024 -0.00022 -0.00046 -1.58570 D4 -2.68550 0.00000 -0.00014 0.00009 -0.00005 -2.68555 D5 -0.53599 0.00000 -0.00024 -0.00004 -0.00028 -0.53627 D6 1.48744 -0.00001 -0.00025 -0.00005 -0.00030 1.48715 D7 -0.03391 0.00000 0.00006 0.00007 0.00013 -0.03378 D8 3.08729 0.00000 0.00003 -0.00004 -0.00001 3.08728 D9 -3.10510 -0.00001 0.00007 -0.00011 -0.00003 -3.10514 D10 0.01610 -0.00001 0.00003 -0.00021 -0.00018 0.01592 D11 -0.73649 0.00000 0.00008 0.00012 0.00020 -0.73629 D12 1.36295 0.00000 0.00014 -0.00004 0.00010 1.36305 D13 -2.89459 0.00000 0.00011 -0.00006 0.00005 -2.89454 D14 -2.89498 0.00000 0.00019 0.00021 0.00039 -2.89458 D15 -0.79554 0.00000 0.00025 0.00004 0.00030 -0.79524 D16 1.23011 0.00000 0.00022 0.00003 0.00025 1.23036 D17 1.36262 0.00000 0.00020 0.00019 0.00039 1.36302 D18 -2.82112 0.00000 0.00026 0.00003 0.00029 -2.82083 D19 -0.79548 0.00000 0.00023 0.00002 0.00025 -0.79523 D20 0.52480 0.00000 0.00004 -0.00021 -0.00017 0.52463 D21 -2.68576 0.00000 -0.00006 0.00020 0.00015 -2.68561 D22 -1.58593 0.00000 0.00002 -0.00002 0.00000 -1.58594 D23 1.48669 0.00001 -0.00008 0.00040 0.00032 1.48701 D24 2.67388 0.00000 0.00001 -0.00004 -0.00003 2.67385 D25 -0.53668 0.00000 -0.00009 0.00038 0.00029 -0.53639 D26 -0.03375 0.00000 -0.00011 0.00024 0.00013 -0.03362 D27 3.08723 0.00000 -0.00003 0.00022 0.00019 3.08742 D28 -3.10488 0.00000 -0.00001 -0.00019 -0.00020 -3.10508 D29 0.01610 0.00000 0.00006 -0.00020 -0.00014 0.01596 D30 -0.24056 0.00000 0.00006 -0.00017 -0.00011 -0.24067 D31 2.92099 0.00000 0.00010 -0.00006 0.00003 2.92102 D32 2.92121 0.00000 -0.00002 -0.00015 -0.00017 2.92104 D33 -0.20043 0.00000 0.00002 -0.00005 -0.00002 -0.20046 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000499 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-1.412001D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5396 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0964 -DE/DX = 0.0 ! ! R6 R(2,13) 1.1036 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1036 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3434 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0879 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4672 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4056 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6674 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.8071 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9113 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.8649 -DE/DX = 0.0 ! ! A6 A(1,2,13) 108.4261 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.953 -DE/DX = 0.0 ! ! A8 A(3,2,13) 109.5221 -DE/DX = 0.0 ! ! A9 A(8,2,13) 105.9699 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9041 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.5453 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.9418 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.432 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.8582 -DE/DX = 0.0 ! ! A15 A(9,3,14) 105.967 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.4118 -DE/DX = 0.0 ! ! A17 A(3,4,10) 118.6625 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.8057 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7134 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.7212 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.5552 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7166 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.7245 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.5488 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.0808 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 153.2385 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -90.8271 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -153.8677 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -30.71 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 85.2243 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.943 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 176.8888 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -177.9092 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.9227 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -42.1979 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 78.091 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -165.848 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -165.8699 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -45.581 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 70.48 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 78.0726 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) -161.6385 -DE/DX = 0.0 ! ! D19 D(13,2,3,14) -45.5776 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 30.069 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -153.8825 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -90.8673 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 85.1812 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 153.2021 -DE/DX = 0.0 ! ! D25 D(14,3,4,10) -30.7493 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -1.9335 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 176.8854 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -177.8966 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.9224 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -13.783 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 167.3602 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 167.3729 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -11.4839 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099018 1.430859 -0.073622 2 6 0 1.212490 0.744394 0.235775 3 6 0 1.191309 -0.742174 -0.164415 4 6 0 -0.114375 -1.408131 0.207998 5 6 0 -1.255065 -0.699213 0.237859 6 6 0 -1.250709 0.739837 -0.048078 7 1 0 -0.096999 2.504004 -0.252059 8 1 0 2.046587 1.253761 -0.261086 9 1 0 1.330520 -0.832846 -1.255488 10 1 0 -0.120524 -2.481292 0.386330 11 1 0 -2.204549 -1.183159 0.455779 12 1 0 -2.201970 1.238518 -0.220265 13 1 0 1.405073 0.832028 1.318944 14 1 0 2.040155 -1.264521 0.292370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512287 0.000000 3 C 2.528885 1.539637 0.000000 4 C 2.852965 2.528775 1.512284 0.000000 5 C 2.443496 2.858816 2.479600 1.343364 0.000000 6 C 1.343337 2.479504 2.858905 2.443480 1.467189 7 H 1.087881 2.246992 3.493578 3.939131 3.441182 8 H 2.161048 1.096378 2.173615 3.460559 3.868328 9 H 2.926558 2.173817 1.103649 2.135525 2.988845 10 H 3.939155 3.493514 2.246944 1.087895 2.117789 11 H 3.398031 3.929378 3.480081 2.116798 1.087756 12 H 2.116815 3.480038 3.929453 3.397972 2.204838 13 H 2.135446 1.103641 2.173513 2.925959 3.254193 14 H 3.460503 2.173470 1.096375 2.160959 3.343802 6 7 8 9 10 6 C 0.000000 7 H 2.117768 0.000000 8 H 3.343898 2.481563 0.000000 9 H 3.254829 3.765534 2.419817 0.000000 10 H 3.441177 5.026059 4.366479 2.741983 0.000000 11 H 2.204902 4.305574 4.952235 3.943079 2.456244 12 H 1.087764 2.456291 4.248781 4.223828 4.305504 13 H 2.988381 2.742221 1.756671 3.066767 3.765010 14 H 3.868221 4.366418 2.578390 1.756641 2.481510 11 12 13 14 11 H 0.000000 12 H 2.514272 0.000000 13 H 4.223198 3.942735 0.000000 14 H 4.248627 4.952133 2.419235 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115781 -1.424890 -0.064370 2 6 0 -1.194219 -0.733241 0.239824 3 6 0 -1.196432 0.729772 -0.239833 4 6 0 0.111596 1.425170 0.064286 5 6 0 1.259193 0.727988 0.104146 6 6 0 1.261302 -0.724346 -0.104091 7 1 0 0.119419 -2.506061 -0.184954 8 1 0 -2.035257 -1.275219 -0.208461 9 1 0 -1.362647 0.760519 -1.330460 10 1 0 0.112084 2.506384 0.184663 11 1 0 2.209113 1.230498 0.272512 12 1 0 2.212731 -1.223978 -0.272554 13 1 0 -1.359906 -0.764021 1.330523 14 1 0 -2.038862 1.269156 0.208959 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548234 5.0408848 2.6738638 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18129 -10.18128 -10.17875 Alpha occ. eigenvalues -- -10.17843 -0.83031 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48284 -0.43744 -0.41427 Alpha occ. eigenvalues -- -0.40955 -0.38583 -0.36471 -0.32812 -0.31321 Alpha occ. eigenvalues -- -0.29945 -0.20553 Alpha virt. eigenvalues -- -0.01711 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17388 0.19452 0.21216 Alpha virt. eigenvalues -- 0.23455 0.25639 0.26985 0.34212 0.40891 Alpha virt. eigenvalues -- 0.48240 0.48783 0.53097 0.55216 0.58234 Alpha virt. eigenvalues -- 0.58620 0.60160 0.60877 0.63737 0.64308 Alpha virt. eigenvalues -- 0.64834 0.66196 0.72451 0.73461 0.76569 Alpha virt. eigenvalues -- 0.83398 0.85024 0.85168 0.86526 0.87669 Alpha virt. eigenvalues -- 0.90949 0.91249 0.94334 0.95275 0.96498 Alpha virt. eigenvalues -- 1.06338 1.06651 1.08630 1.16668 1.25071 Alpha virt. eigenvalues -- 1.34546 1.38589 1.41093 1.50856 1.51742 Alpha virt. eigenvalues -- 1.57909 1.59838 1.70373 1.72756 1.85287 Alpha virt. eigenvalues -- 1.86105 1.90202 1.93359 1.94358 2.00716 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18138 2.18775 2.22649 Alpha virt. eigenvalues -- 2.23830 2.32795 2.38330 2.38951 2.52023 Alpha virt. eigenvalues -- 2.53033 2.55997 2.60917 2.67930 2.69181 Alpha virt. eigenvalues -- 2.74441 2.94597 3.17491 4.09918 4.16096 Alpha virt. eigenvalues -- 4.17206 4.37328 4.38663 4.60243 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18129 -10.18128 -10.17875 1 1 C 1S 0.02252 0.02492 0.28637 0.93763 -0.11321 2 2S 0.00083 0.00113 0.01424 0.04665 -0.00610 3 2PX 0.00013 0.00007 -0.00002 -0.00013 -0.00020 4 2PY -0.00013 0.00001 0.00005 0.00014 -0.00020 5 2PZ -0.00001 -0.00003 0.00000 0.00005 -0.00002 6 3S 0.00310 0.00425 -0.00424 -0.01439 0.00516 7 3PX -0.00191 -0.00162 -0.00002 0.00001 0.00116 8 3PY 0.00129 0.00171 -0.00090 -0.00231 0.00151 9 3PZ 0.00035 0.00042 -0.00022 -0.00040 0.00013 10 4XX -0.00050 -0.00047 -0.00261 -0.00870 0.00087 11 4YY -0.00029 -0.00034 -0.00267 -0.00875 0.00094 12 4ZZ -0.00040 -0.00031 -0.00276 -0.00899 0.00096 13 4XY 0.00007 0.00012 0.00005 0.00012 -0.00001 14 4XZ 0.00003 0.00006 0.00001 -0.00003 0.00002 15 4YZ -0.00005 0.00004 0.00000 0.00002 0.00001 16 2 C 1S 0.69710 0.70645 -0.00844 -0.03267 0.00255 17 2S 0.03507 0.03595 -0.00063 -0.00174 0.00008 18 2PX 0.00008 0.00004 -0.00012 -0.00018 -0.00006 19 2PY -0.00001 0.00005 -0.00011 0.00009 0.00001 20 2PZ 0.00004 -0.00003 -0.00005 0.00010 -0.00002 21 3S -0.01079 -0.01844 0.00106 0.00398 -0.00064 22 3PX -0.00103 -0.00116 0.00090 0.00180 -0.00020 23 3PY 0.00113 -0.00207 0.00023 -0.00051 0.00004 24 3PZ -0.00021 0.00101 0.00043 -0.00051 0.00015 25 4XX -0.00638 -0.00626 -0.00002 0.00000 0.00004 26 4YY -0.00657 -0.00612 0.00000 0.00006 0.00001 27 4ZZ -0.00630 -0.00620 0.00001 0.00024 -0.00004 28 4XY 0.00006 0.00002 0.00008 0.00015 -0.00004 29 4XZ 0.00003 0.00006 0.00004 0.00007 -0.00003 30 4YZ 0.00012 -0.00003 -0.00004 -0.00004 0.00002 31 3 C 1S 0.70634 -0.69720 -0.03182 0.01134 0.00258 32 2S 0.03554 -0.03549 -0.00179 0.00046 0.00008 33 2PX 0.00008 -0.00004 -0.00021 0.00000 -0.00006 34 2PY 0.00001 0.00005 -0.00001 0.00014 -0.00001 35 2PZ -0.00004 -0.00003 -0.00006 0.00010 0.00002 36 3S -0.01103 0.01829 0.00389 -0.00136 -0.00069 37 3PX -0.00104 0.00116 0.00199 -0.00026 -0.00022 38 3PY -0.00110 -0.00208 0.00030 -0.00048 -0.00004 39 3PZ 0.00020 0.00102 0.00018 -0.00064 -0.00016 40 4XX -0.00646 0.00618 -0.00001 -0.00002 0.00004 41 4YY -0.00665 0.00603 0.00005 -0.00003 0.00001 42 4ZZ -0.00638 0.00612 0.00021 -0.00012 -0.00004 43 4XY -0.00006 0.00002 -0.00017 0.00002 0.00004 44 4XZ -0.00003 0.00006 -0.00007 0.00001 0.00003 45 4YZ 0.00011 0.00003 -0.00006 -0.00001 0.00002 46 4 C 1S 0.02287 -0.02465 0.93688 -0.28885 -0.11487 47 2S 0.00085 -0.00112 0.04661 -0.01437 -0.00619 48 2PX 0.00013 -0.00006 -0.00011 0.00006 -0.00021 49 2PY 0.00013 0.00002 -0.00015 0.00004 0.00021 50 2PZ 0.00001 -0.00003 -0.00004 0.00003 0.00002 51 3S 0.00316 -0.00421 -0.01429 0.00456 0.00530 52 3PX -0.00193 0.00159 -0.00001 -0.00002 0.00118 53 3PY -0.00132 0.00170 0.00242 -0.00056 -0.00156 54 3PZ -0.00036 0.00041 0.00046 -0.00004 -0.00013 55 4XX -0.00051 0.00046 -0.00867 0.00272 0.00088 56 4YY -0.00030 0.00034 -0.00874 0.00270 0.00095 57 4ZZ -0.00041 0.00030 -0.00899 0.00276 0.00097 58 4XY -0.00007 0.00012 -0.00013 0.00002 0.00001 59 4XZ -0.00003 0.00006 0.00002 -0.00003 -0.00002 60 4YZ -0.00005 -0.00004 0.00001 -0.00001 0.00001 61 5 C 1S 0.00113 -0.00183 0.14794 -0.03633 0.69863 62 2S -0.00011 -0.00020 0.00676 -0.00173 0.03472 63 2PX 0.00011 0.00001 0.00030 -0.00010 -0.00010 64 2PY 0.00001 0.00005 -0.00012 0.00015 0.00007 65 2PZ 0.00000 -0.00005 0.00002 0.00001 0.00000 66 3S 0.00036 0.00226 0.00365 -0.00146 -0.00837 67 3PX -0.00015 -0.00100 -0.00241 0.00102 0.00134 68 3PY 0.00034 -0.00138 0.00040 -0.00016 -0.00071 69 3PZ 0.00002 -0.00014 -0.00028 0.00005 0.00015 70 4XX 0.00000 -0.00005 -0.00162 0.00043 -0.00657 71 4YY 0.00001 0.00000 -0.00167 0.00040 -0.00685 72 4ZZ -0.00011 -0.00005 -0.00159 0.00037 -0.00682 73 4XY -0.00004 0.00000 0.00006 0.00003 -0.00006 74 4XZ 0.00001 -0.00003 0.00001 -0.00001 0.00004 75 4YZ 0.00001 -0.00002 -0.00001 0.00000 -0.00003 76 6 C 1S 0.00111 0.00184 0.05289 0.14296 0.68657 77 2S -0.00011 0.00019 0.00236 0.00657 0.03411 78 2PX 0.00011 -0.00001 0.00008 0.00031 -0.00009 79 2PY -0.00001 0.00005 -0.00006 0.00019 -0.00008 80 2PZ 0.00000 -0.00005 -0.00002 -0.00001 0.00000 81 3S 0.00039 -0.00226 0.00084 0.00383 -0.00808 82 3PX -0.00016 0.00101 -0.00051 -0.00256 0.00127 83 3PY -0.00033 -0.00138 -0.00009 -0.00043 0.00077 84 3PZ -0.00002 -0.00014 0.00012 0.00026 -0.00014 85 4XX 0.00000 0.00005 -0.00056 -0.00158 -0.00646 86 4YY 0.00001 0.00000 -0.00061 -0.00161 -0.00674 87 4ZZ -0.00011 0.00004 -0.00059 -0.00153 -0.00671 88 4XY 0.00004 0.00000 -0.00006 -0.00004 0.00006 89 4XZ -0.00001 -0.00003 0.00001 -0.00001 -0.00004 90 4YZ 0.00001 0.00002 0.00000 -0.00001 -0.00003 91 7 H 1S -0.00007 -0.00005 -0.00014 -0.00039 0.00003 92 2S 0.00037 0.00020 0.00033 0.00141 0.00008 93 8 H 1S -0.00008 0.00015 0.00004 -0.00008 0.00002 94 2S 0.00173 0.00210 0.00050 -0.00001 0.00012 95 9 H 1S -0.00006 -0.00022 -0.00025 -0.00005 0.00000 96 2S 0.00212 -0.00194 0.00031 -0.00028 -0.00006 97 10 H 1S -0.00007 0.00005 -0.00040 0.00010 0.00003 98 2S 0.00037 -0.00020 0.00135 -0.00052 0.00009 99 11 H 1S -0.00004 0.00007 -0.00007 -0.00001 -0.00032 100 2S 0.00013 0.00033 0.00064 -0.00013 0.00116 101 12 H 1S -0.00004 -0.00007 -0.00005 -0.00005 -0.00031 102 2S 0.00013 -0.00033 0.00026 0.00061 0.00115 103 13 H 1S -0.00007 0.00022 -0.00018 -0.00018 0.00000 104 2S 0.00210 0.00197 -0.00006 0.00042 -0.00006 105 14 H 1S -0.00008 -0.00015 -0.00004 0.00008 0.00002 106 2S 0.00176 -0.00208 0.00027 0.00042 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83031 -0.73482 -0.73433 -0.61257 1 1 C 1S -0.10282 -0.09271 0.01604 0.12668 0.01449 2 2S -0.00555 0.17663 -0.03158 -0.24668 -0.02809 3 2PX -0.00015 0.01111 -0.10990 -0.02130 -0.16966 4 2PY -0.00014 0.05463 -0.01092 -0.02034 -0.00596 5 2PZ 0.00001 0.00629 0.01057 -0.00585 0.03165 6 3S 0.00804 0.11312 -0.02511 -0.19763 -0.04088 7 3PX 0.00095 -0.00119 -0.01981 0.00016 -0.04193 8 3PY 0.00297 0.00356 -0.00230 0.00035 -0.00753 9 3PZ 0.00020 0.00043 0.00184 -0.00087 0.00808 10 4XX 0.00066 0.00303 0.00195 -0.00256 0.00215 11 4YY 0.00077 0.00222 -0.00022 -0.00092 -0.00027 12 4ZZ 0.00088 -0.00972 0.00199 0.01191 0.00209 13 4XY -0.00005 0.00075 -0.00968 -0.00125 -0.00816 14 4XZ 0.00003 -0.00183 -0.00153 0.00234 -0.00231 15 4YZ -0.00001 0.00156 0.00075 -0.00205 0.00181 16 2 C 1S 0.00188 -0.08895 -0.11054 0.06346 -0.10246 17 2S 0.00027 0.16568 0.21426 -0.12250 0.20647 18 2PX -0.00004 0.03690 -0.02524 -0.04244 -0.01896 19 2PY 0.00000 0.01993 0.04085 0.06363 -0.09803 20 2PZ -0.00001 -0.01380 -0.01049 0.00039 0.04014 21 3S -0.00313 0.13096 0.18293 -0.10612 0.20506 22 3PX 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0.00023 -0.00324 -0.00253 -0.00777 -0.00004 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00012 0.00035 0.00004 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00001 0.00000 0.00006 0.00014 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00011 0.00001 0.00048 0.00001 99 11 H 1S 0.00000 -0.00014 -0.00011 -0.00051 -0.00001 100 2S 0.00016 -0.00232 -0.00215 -0.00791 -0.00026 101 12 H 1S -0.00199 0.03137 0.07588 0.02052 0.00234 102 2S -0.00119 0.01198 0.05036 0.01341 0.00147 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 0.00007 0.00024 0.00000 -0.00082 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00002 0.00001 0.00000 81 82 83 84 85 81 3S 0.21736 82 3PX 0.00000 0.03995 83 3PY 0.00000 0.00000 0.05167 84 3PZ 0.00000 0.00000 0.00000 0.15738 85 4XX 0.00178 0.00000 0.00000 0.00000 0.00132 86 4YY -0.00129 0.00000 0.00000 0.00000 -0.00024 87 4ZZ -0.00662 0.00000 0.00000 0.00000 -0.00001 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00315 -0.00047 -0.00079 0.00000 -0.00003 92 2S -0.00961 -0.00216 -0.00606 -0.00003 -0.00068 93 8 H 1S 0.00008 0.00010 0.00005 -0.00001 0.00000 94 2S 0.00092 0.00123 0.00040 -0.00010 -0.00002 95 9 H 1S 0.00006 0.00007 0.00007 0.00004 0.00000 96 2S 0.00080 0.00059 0.00066 0.00131 0.00000 97 10 H 1S 0.00008 -0.00004 0.00027 0.00000 0.00000 98 2S 0.00123 -0.00036 0.00324 0.00005 -0.00001 99 11 H 1S -0.00422 0.00042 -0.00300 -0.00017 0.00000 100 2S -0.01627 0.00060 -0.01161 -0.00075 0.00017 101 12 H 1S 0.04118 0.03205 0.00839 0.00098 0.00401 102 2S 0.03139 0.02653 0.00788 0.00077 0.00422 103 13 H 1S -0.00011 -0.00015 0.00000 -0.00076 0.00000 104 2S -0.00055 0.00001 -0.00001 -0.00523 -0.00003 105 14 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 106 2S 0.00029 0.00038 0.00011 -0.00005 0.00000 86 87 88 89 90 86 4YY 0.00129 87 4ZZ 0.00008 0.00088 88 4XY 0.00000 0.00000 0.00134 89 4XZ 0.00000 0.00000 0.00000 0.00045 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 91 7 H 1S 0.00011 0.00000 0.00006 0.00000 0.00000 92 2S 0.00110 0.00009 0.00016 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S 0.00001 0.00000 0.00005 0.00000 0.00000 100 2S -0.00025 0.00007 0.00030 0.00001 0.00000 101 12 H 1S -0.00096 -0.00072 0.00299 0.00030 0.00006 102 2S -0.00168 -0.00070 0.00068 0.00006 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21637 92 2S 0.11352 0.15729 93 8 H 1S -0.00001 -0.00064 0.21524 94 2S -0.00067 -0.00284 0.11366 0.15702 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00090 0.21337 96 2S 0.00000 0.00003 -0.00118 -0.00487 0.11382 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00014 0.00020 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00016 0.00000 0.00001 -0.00001 101 12 H 1S -0.00002 -0.00114 0.00000 0.00000 0.00000 102 2S -0.00103 -0.00584 0.00000 -0.00014 0.00000 103 13 H 1S 0.00000 0.00020 -0.00046 -0.00741 0.00000 104 2S 0.00021 0.00213 -0.00766 -0.02222 0.00047 105 14 H 1S 0.00000 0.00000 0.00000 -0.00005 -0.00046 106 2S 0.00000 -0.00014 -0.00005 0.00003 -0.00741 96 97 98 99 100 96 2S 0.16547 97 10 H 1S 0.00021 0.21637 98 2S 0.00213 0.11352 0.15730 99 11 H 1S 0.00000 -0.00002 -0.00114 0.21739 100 2S -0.00017 -0.00103 -0.00584 0.11592 0.16574 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00068 102 2S 0.00001 0.00000 -0.00016 -0.00068 -0.00373 103 13 H 1S 0.00047 0.00000 0.00000 0.00000 0.00000 104 2S 0.00576 0.00000 0.00003 0.00000 0.00001 105 14 H 1S -0.00766 -0.00001 -0.00064 0.00000 0.00000 106 2S -0.02222 -0.00067 -0.00284 0.00000 -0.00014 101 102 103 104 105 101 12 H 1S 0.21739 102 2S 0.11592 0.16575 103 13 H 1S 0.00000 -0.00001 0.21337 104 2S 0.00000 -0.00017 0.11383 0.16548 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00119 0.21525 106 2S 0.00000 0.00001 -0.00091 -0.00488 0.11367 106 106 2S 0.15704 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70786 3 2PX 0.74268 4 2PY 0.73841 5 2PZ 0.56639 6 3S 0.53291 7 3PX 0.18344 8 3PY 0.23510 9 3PZ 0.41584 10 4XX 0.00014 11 4YY 0.01411 12 4ZZ -0.02353 13 4XY 0.00951 14 4XZ 0.00645 15 4YZ 0.00195 16 2 C 1S 1.99208 17 2S 0.68029 18 2PX 0.70620 19 2PY 0.69366 20 2PZ 0.71189 21 3S 0.59796 22 3PX 0.30100 23 3PY 0.25612 24 3PZ 0.33246 25 4XX 0.00162 26 4YY -0.00283 27 4ZZ 0.00724 28 4XY 0.01052 29 4XZ 0.00561 30 4YZ 0.00492 31 3 C 1S 1.99208 32 2S 0.68029 33 2PX 0.70625 34 2PY 0.69360 35 2PZ 0.71190 36 3S 0.59795 37 3PX 0.30111 38 3PY 0.25599 39 3PZ 0.33247 40 4XX 0.00164 41 4YY -0.00286 42 4ZZ 0.00724 43 4XY 0.01051 44 4XZ 0.00562 45 4YZ 0.00492 46 4 C 1S 1.99186 47 2S 0.70786 48 2PX 0.74284 49 2PY 0.73824 50 2PZ 0.56636 51 3S 0.53293 52 3PX 0.18349 53 3PY 0.23507 54 3PZ 0.41584 55 4XX 0.00015 56 4YY 0.01410 57 4ZZ -0.02353 58 4XY 0.00951 59 4XZ 0.00646 60 4YZ 0.00195 61 5 C 1S 1.99184 62 2S 0.70865 63 2PX 0.75983 64 2PY 0.73301 65 2PZ 0.57773 66 3S 0.50232 67 3PX 0.20178 68 3PY 0.20069 69 3PZ 0.43062 70 4XX 0.01003 71 4YY 0.00174 72 4ZZ -0.02346 73 4XY 0.01197 74 4XZ 0.00385 75 4YZ 0.00533 76 6 C 1S 1.99184 77 2S 0.70864 78 2PX 0.75973 79 2PY 0.73311 80 2PZ 0.57774 81 3S 0.50231 82 3PX 0.20198 83 3PY 0.20052 84 3PZ 0.43060 85 4XX 0.01007 86 4YY 0.00172 87 4ZZ -0.02346 88 4XY 0.01194 89 4XZ 0.00384 90 4YZ 0.00534 91 7 H 1S 0.53225 92 2S 0.34174 93 8 H 1S 0.53049 94 2S 0.32998 95 9 H 1S 0.52574 96 2S 0.32476 97 10 H 1S 0.53225 98 2S 0.34174 99 11 H 1S 0.53343 100 2S 0.34383 101 12 H 1S 0.53343 102 2S 0.34384 103 13 H 1S 0.52575 104 2S 0.32474 105 14 H 1S 0.53049 106 2S 0.32997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934222 0.371972 -0.028047 -0.039841 -0.032217 0.665115 2 C 0.371972 5.031039 0.372928 -0.028052 -0.027369 -0.035424 3 C -0.028047 0.372928 5.031065 0.371956 -0.035429 -0.027373 4 C -0.039841 -0.028052 0.371956 4.934263 0.665107 -0.032207 5 C -0.032217 -0.027369 -0.035429 0.665107 4.826539 0.435973 6 C 0.665115 -0.035424 -0.027373 -0.032207 0.435973 4.826546 7 H 0.361440 -0.051527 0.003777 0.000277 0.005069 -0.035830 8 H -0.029600 0.364903 -0.032901 0.003798 0.000777 0.003141 9 H 0.001469 -0.036879 0.359874 -0.041258 -0.007361 0.003805 10 H 0.000278 0.003778 -0.051531 0.361431 -0.035828 0.005069 11 H 0.005826 -0.000093 0.006481 -0.050021 0.361586 -0.047878 12 H -0.050020 0.006481 -0.000093 0.005827 -0.047884 0.361584 13 H -0.041272 0.359889 -0.036909 0.001471 0.003809 -0.007372 14 H 0.003798 -0.032910 0.364912 -0.029608 0.003139 0.000777 7 8 9 10 11 12 1 C 0.361440 -0.029600 0.001469 0.000278 0.005826 -0.050020 2 C -0.051527 0.364903 -0.036879 0.003778 -0.000093 0.006481 3 C 0.003777 -0.032901 0.359874 -0.051531 0.006481 -0.000093 4 C 0.000277 0.003798 -0.041258 0.361431 -0.050021 0.005827 5 C 0.005069 0.000777 -0.007361 -0.035828 0.361586 -0.047884 6 C -0.035830 0.003141 0.003805 0.005069 -0.047878 0.361584 7 H 0.600690 -0.004160 0.000035 0.000013 -0.000167 -0.008026 8 H -0.004160 0.599594 -0.006977 -0.000140 0.000009 -0.000148 9 H 0.000035 -0.006977 0.606474 0.002540 -0.000178 0.000007 10 H 0.000013 -0.000140 0.002540 0.600704 -0.008026 -0.000167 11 H -0.000167 0.000009 -0.000178 -0.008026 0.614972 -0.005102 12 H -0.008026 -0.000148 0.000007 -0.000167 -0.005102 0.614984 13 H 0.002542 -0.037741 0.006697 0.000035 0.000007 -0.000178 14 H -0.000140 -0.000079 -0.037750 -0.004159 -0.000148 0.000009 13 14 1 C -0.041272 0.003798 2 C 0.359889 -0.032910 3 C -0.036909 0.364912 4 C 0.001471 -0.029608 5 C 0.003809 0.003139 6 C -0.007372 0.000777 7 H 0.002542 -0.000140 8 H -0.037741 -0.000079 9 H 0.006697 -0.037750 10 H 0.000035 -0.004159 11 H 0.000007 -0.000148 12 H -0.000178 0.000009 13 H 0.606499 -0.006988 14 H -0.006988 0.599614 Mulliken charges: 1 1 C -0.123122 2 C -0.298735 3 C -0.298710 4 C -0.123143 5 C -0.115911 6 C -0.115925 7 H 0.126010 8 H 0.139525 9 H 0.149502 10 H 0.126005 11 H 0.122733 12 H 0.122728 13 H 0.149511 14 H 0.139534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002888 2 C -0.009700 3 C -0.009674 4 C 0.002862 5 C 0.006822 6 C 0.006803 Electronic spatial extent (au): = 508.2573 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3776 Y= -0.0004 Z= 0.0000 Tot= 0.3776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5689 ZZ= -38.5580 XY= 0.0006 XZ= -0.0007 YZ= 0.4007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2196 ZZ= -2.7694 XY= 0.0006 XZ= -0.0007 YZ= 0.4007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8051 YYY= -0.0015 ZZZ= 0.0000 XYY= -0.2155 XXY= 0.0066 XXZ= -0.0022 XZZ= -2.6600 YZZ= -0.0034 YYZ= 0.0005 XYZ= 0.6669 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9133 YYYY= -295.4522 ZZZZ= -60.8238 XXXY= 0.0069 XXXZ= -0.0138 YYYX= -0.0104 YYYZ= 4.1335 ZZZX= 0.0031 ZZZY= -1.8241 XXYY= -102.1028 XXZZ= -65.2266 YYZZ= -67.0432 XXYZ= 2.9993 YYXZ= 0.0028 ZZXY= 0.0024 N-N= 2.185584894666D+02 E-N=-9.769063020625D+02 KE= 2.310701574801D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184924 15.882062 2 O -10.184721 15.887380 3 O -10.181287 15.879064 4 O -10.181279 15.879152 5 O -10.178745 15.878826 6 O -10.178429 15.886177 7 O -0.830308 1.419628 8 O -0.734821 1.480507 9 O -0.734327 1.570630 10 O -0.612574 1.422407 11 O -0.582385 1.404192 12 O -0.500399 0.933233 13 O -0.482843 1.204816 14 O -0.437436 1.017428 15 O -0.414273 1.375257 16 O -0.409553 1.201292 17 O -0.385833 1.195926 18 O -0.364714 1.090204 19 O -0.328116 1.372551 20 O -0.313211 1.333367 21 O -0.299448 1.035146 22 O -0.205535 1.185833 23 V -0.017107 1.275036 24 V 0.087421 1.264646 25 V 0.097600 0.948929 26 V 0.139795 0.930333 27 V 0.141207 1.058649 28 V 0.153436 0.988405 29 V 0.168560 1.270792 30 V 0.173879 1.208606 31 V 0.194518 1.184233 32 V 0.212155 1.077892 33 V 0.234554 1.426781 34 V 0.256392 1.641328 35 V 0.269849 1.467177 36 V 0.342115 1.413717 37 V 0.408910 1.817059 38 V 0.482405 1.628753 39 V 0.487834 1.517316 40 V 0.530966 1.953098 41 V 0.552157 1.763359 42 V 0.582341 1.938980 43 V 0.586196 2.105842 44 V 0.601597 2.225490 45 V 0.608766 2.045186 46 V 0.637372 2.140871 47 V 0.643084 2.561177 48 V 0.648343 1.998517 49 V 0.661957 2.269176 50 V 0.724510 2.229377 51 V 0.734612 2.176120 52 V 0.765693 2.541487 53 V 0.833984 2.578755 54 V 0.850236 2.671447 55 V 0.851682 2.756087 56 V 0.865261 2.638631 57 V 0.876693 2.647883 58 V 0.909489 2.725601 59 V 0.912485 2.524852 60 V 0.943344 2.608238 61 V 0.952751 2.654474 62 V 0.964982 2.506196 63 V 1.063381 2.192757 64 V 1.066508 2.232417 65 V 1.086305 2.133686 66 V 1.166677 2.259530 67 V 1.250707 2.325852 68 V 1.345461 2.443973 69 V 1.385886 2.441911 70 V 1.410934 2.481130 71 V 1.508563 2.637378 72 V 1.517420 2.712527 73 V 1.579087 2.734215 74 V 1.598381 2.740460 75 V 1.703728 2.741717 76 V 1.727555 3.076514 77 V 1.852869 3.098365 78 V 1.861053 3.120761 79 V 1.902024 3.181511 80 V 1.933587 3.448247 81 V 1.943583 3.337618 82 V 2.007157 3.402698 83 V 2.036406 3.319135 84 V 2.054972 3.426198 85 V 2.181376 3.483670 86 V 2.187747 3.599952 87 V 2.226492 3.577634 88 V 2.238301 3.487729 89 V 2.327949 3.649332 90 V 2.383298 3.764941 91 V 2.389511 3.743338 92 V 2.520230 3.898815 93 V 2.530326 4.099656 94 V 2.559967 3.895473 95 V 2.609166 4.085082 96 V 2.679300 4.302119 97 V 2.691814 4.552064 98 V 2.744411 4.443163 99 V 2.945968 4.824631 100 V 3.174913 4.902505 101 V 4.099184 10.157280 102 V 4.160958 10.201501 103 V 4.172061 10.226282 104 V 4.373276 10.217867 105 V 4.386628 10.231158 106 V 4.602429 10.324152 Total kinetic energy from orbitals= 2.310701574801D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RB3LYP|6-31G(d)|C6H8|CJC415|07-Mar -2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral= grid=ultrafine pop=full||Title Card Required||0,1|C,-0.0990180341,1.43 08587772,-0.0736222113|C,1.2124896121,0.7443938435,0.2357746304|C,1.19 13090404,-0.7421737,-0.1644152528|C,-0.11437541,-1.408130879,0.2079977 825|C,-1.2550646593,-0.6992131954,0.2378594572|C,-1.2507087172,0.73983 65768,-0.0480776092|H,-0.0969994769,2.504004126,-0.2520585715|H,2.0465 873411,1.2537610371,-0.2610855616|H,1.3305204786,-0.8328456896,-1.2554 875638|H,-0.1205241815,-2.4812919192,0.3863299182|H,-2.2045490207,-1.1 831588268,0.4557794736|H,-2.2019699339,1.2385180935,-0.220265422|H,1.4 050726516,0.8320275733,1.318944315|H,2.0401546296,-1.2645205975,0.2923 703052||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=5.235e -009|RMSF=1.346e-005|Dipole=0.1485114,-0.0012229,-0.0035885|Quadrupole =1.150245,0.8663747,-2.0166197,-0.0131207,-0.0798642,-0.4546405|PG=C01 [X(C6H8)]||@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 2 minutes 54.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 13:43:54 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\cyclohexadiene B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0990180341,1.4308587772,-0.0736222113 C,0,1.2124896121,0.7443938435,0.2357746304 C,0,1.1913090404,-0.7421737,-0.1644152528 C,0,-0.11437541,-1.408130879,0.2079977825 C,0,-1.2550646593,-0.6992131954,0.2378594572 C,0,-1.2507087172,0.7398365768,-0.0480776092 H,0,-0.0969994769,2.504004126,-0.2520585715 H,0,2.0465873411,1.2537610371,-0.2610855616 H,0,1.3305204786,-0.8328456896,-1.2554875638 H,0,-0.1205241815,-2.4812919192,0.3863299182 H,0,-2.2045490207,-1.1831588268,0.4557794736 H,0,-2.2019699339,1.2385180935,-0.220265422 H,0,1.4050726516,0.8320275733,1.318944315 H,0,2.0401546296,-1.2645205975,0.2923703052 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5396 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0964 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.1036 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1036 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0964 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3434 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0879 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4672 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0878 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4056 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.6674 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.8071 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.9113 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 110.8649 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 108.4261 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.953 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 109.5221 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 105.9699 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.9041 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 109.5453 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 109.9418 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 108.432 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 110.8582 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 105.967 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.4118 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 118.6625 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 120.8057 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.7134 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 120.7212 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 118.5552 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.7166 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.7245 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.5488 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 30.0808 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 153.2385 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -90.8271 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -153.8677 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -30.71 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 85.2243 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -1.943 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 176.8888 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -177.9092 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.9227 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -42.1979 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 78.091 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -165.848 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -165.8699 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -45.581 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 70.48 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) 78.0726 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,9) -161.6385 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,14) -45.5776 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 30.069 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -153.8825 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,5) -90.8673 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,10) 85.1812 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,5) 153.2021 calculate D2E/DX2 analytically ! ! D25 D(14,3,4,10) -30.7493 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -1.9335 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) 176.8854 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) -177.8966 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) 0.9224 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -13.783 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) 167.3602 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 167.3729 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -11.4839 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 -0.099018 1.430859 -0.073622 2 6 0 1.212490 0.744394 0.235775 3 6 0 1.191309 -0.742174 -0.164415 4 6 0 -0.114375 -1.408131 0.207998 5 6 0 -1.255065 -0.699213 0.237859 6 6 0 -1.250709 0.739837 -0.048078 7 1 0 -0.096999 2.504004 -0.252059 8 1 0 2.046587 1.253761 -0.261086 9 1 0 1.330520 -0.832846 -1.255488 10 1 0 -0.120524 -2.481292 0.386330 11 1 0 -2.204549 -1.183159 0.455779 12 1 0 -2.201970 1.238518 -0.220265 13 1 0 1.405073 0.832028 1.318944 14 1 0 2.040155 -1.264521 0.292370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512287 0.000000 3 C 2.528885 1.539637 0.000000 4 C 2.852965 2.528775 1.512284 0.000000 5 C 2.443496 2.858816 2.479600 1.343364 0.000000 6 C 1.343337 2.479504 2.858905 2.443480 1.467189 7 H 1.087881 2.246992 3.493578 3.939131 3.441182 8 H 2.161048 1.096378 2.173615 3.460559 3.868328 9 H 2.926558 2.173817 1.103649 2.135525 2.988845 10 H 3.939155 3.493514 2.246944 1.087895 2.117789 11 H 3.398031 3.929378 3.480081 2.116798 1.087756 12 H 2.116815 3.480038 3.929453 3.397972 2.204838 13 H 2.135446 1.103641 2.173513 2.925959 3.254193 14 H 3.460503 2.173470 1.096375 2.160959 3.343802 6 7 8 9 10 6 C 0.000000 7 H 2.117768 0.000000 8 H 3.343898 2.481563 0.000000 9 H 3.254829 3.765534 2.419817 0.000000 10 H 3.441177 5.026059 4.366479 2.741983 0.000000 11 H 2.204902 4.305574 4.952235 3.943079 2.456244 12 H 1.087764 2.456291 4.248781 4.223828 4.305504 13 H 2.988381 2.742221 1.756671 3.066767 3.765010 14 H 3.868221 4.366418 2.578390 1.756641 2.481510 11 12 13 14 11 H 0.000000 12 H 2.514272 0.000000 13 H 4.223198 3.942735 0.000000 14 H 4.248627 4.952133 2.419235 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115781 -1.424890 -0.064370 2 6 0 -1.194219 -0.733241 0.239824 3 6 0 -1.196432 0.729772 -0.239833 4 6 0 0.111596 1.425170 0.064286 5 6 0 1.259193 0.727988 0.104146 6 6 0 1.261302 -0.724346 -0.104091 7 1 0 0.119419 -2.506061 -0.184954 8 1 0 -2.035257 -1.275219 -0.208461 9 1 0 -1.362647 0.760519 -1.330460 10 1 0 0.112084 2.506384 0.184663 11 1 0 2.209113 1.230498 0.272512 12 1 0 2.212731 -1.223978 -0.272554 13 1 0 -1.359906 -0.764021 1.330523 14 1 0 -2.038862 1.269156 0.208959 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548234 5.0408848 2.6738638 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.218794783918 -2.692651110868 -0.121642244509 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.218794783918 -2.692651110868 -0.121642244509 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.218794783918 -2.692651110868 -0.121642244509 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.218794783918 -2.692651110868 -0.121642244509 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.256747230489 -1.385624951169 0.453201605187 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 -2.256747230489 -1.385624951169 0.453201605187 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 -2.256747230489 -1.385624951169 0.453201605187 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.256747230489 -1.385624951169 0.453201605187 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.260928192991 1.379069744051 -0.453218007629 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.260928192991 1.379069744051 -0.453218007629 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.260928192991 1.379069744051 -0.453218007629 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.260928192991 1.379069744051 -0.453218007629 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.210886229502 2.693180459594 0.121481992645 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 0.210886229502 2.693180459594 0.121481992645 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 0.210886229502 2.693180459594 0.121481992645 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.210886229502 2.693180459594 0.121481992645 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.379529069316 1.375698843009 0.196807488265 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 2.379529069316 1.375698843009 0.196807488265 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 2.379529069316 1.375698843009 0.196807488265 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.379529069316 1.375698843009 0.196807488265 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.383514636004 -1.368816114902 -0.196702791107 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.383514636004 -1.368816114902 -0.196702791107 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.383514636004 -1.368816114902 -0.196702791107 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.383514636004 -1.368816114902 -0.196702791107 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.225669750834 -4.735768437356 -0.349511519906 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.225669750834 -4.735768437356 -0.349511519906 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -3.846078171285 -2.409814493720 -0.393934784127 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -3.846078171285 -2.409814493720 -0.393934784127 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -2.575029383652 1.437173312924 -2.514204260639 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -2.575029383652 1.437173312924 -2.514204260639 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.211808643154 4.736378941971 0.348961961920 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.211808643154 4.736378941971 0.348961961920 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 4.174619391092 2.325304932237 0.514973467222 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 4.174619391092 2.325304932237 0.514973467222 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 4.181456197668 -2.312982390128 -0.515052509846 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 4.181456197668 -2.312982390128 -0.515052509846 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.569850816893 -1.443790687354 2.514324417496 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.569850816893 -1.443790687354 2.514324417496 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.852891382481 2.398357603136 0.394874970765 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.852891382481 2.398357603136 0.394874970765 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5584894666 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911863 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.70D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.05D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 21 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.10D-14 3.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 234 with 45 vectors. Isotropic polarizability for W= 0.000000 57.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18129 -10.18128 -10.17875 Alpha occ. eigenvalues -- -10.17843 -0.83031 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48284 -0.43744 -0.41427 Alpha occ. eigenvalues -- -0.40955 -0.38583 -0.36471 -0.32812 -0.31321 Alpha occ. eigenvalues -- -0.29945 -0.20553 Alpha virt. eigenvalues -- -0.01711 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17388 0.19452 0.21216 Alpha virt. eigenvalues -- 0.23455 0.25639 0.26985 0.34212 0.40891 Alpha virt. eigenvalues -- 0.48240 0.48783 0.53097 0.55216 0.58234 Alpha virt. eigenvalues -- 0.58620 0.60160 0.60877 0.63737 0.64308 Alpha virt. eigenvalues -- 0.64834 0.66196 0.72451 0.73461 0.76569 Alpha virt. eigenvalues -- 0.83398 0.85024 0.85168 0.86526 0.87669 Alpha virt. eigenvalues -- 0.90949 0.91249 0.94334 0.95275 0.96498 Alpha virt. eigenvalues -- 1.06338 1.06651 1.08630 1.16668 1.25071 Alpha virt. eigenvalues -- 1.34546 1.38589 1.41093 1.50856 1.51742 Alpha virt. eigenvalues -- 1.57909 1.59838 1.70373 1.72756 1.85287 Alpha virt. eigenvalues -- 1.86105 1.90202 1.93359 1.94358 2.00716 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18138 2.18775 2.22649 Alpha virt. eigenvalues -- 2.23830 2.32795 2.38330 2.38951 2.52023 Alpha virt. eigenvalues -- 2.53033 2.55997 2.60917 2.67930 2.69181 Alpha virt. eigenvalues -- 2.74441 2.94597 3.17491 4.09918 4.16096 Alpha virt. eigenvalues -- 4.17206 4.37328 4.38663 4.60243 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18129 -10.18128 -10.17875 1 1 C 1S 0.02251 0.02492 0.27466 0.94112 -0.11324 2 2S 0.00083 0.00113 0.01366 0.04682 -0.00610 3 2PX 0.00013 0.00007 -0.00002 -0.00013 -0.00020 4 2PY -0.00013 0.00001 0.00005 0.00015 -0.00020 5 2PZ -0.00001 -0.00003 0.00000 0.00005 -0.00002 6 3S 0.00310 0.00426 -0.00406 -0.01444 0.00517 7 3PX -0.00191 -0.00162 -0.00002 0.00001 0.00116 8 3PY 0.00129 0.00171 -0.00087 -0.00232 0.00151 9 3PZ 0.00035 0.00042 -0.00022 -0.00040 0.00013 10 4XX -0.00050 -0.00047 -0.00250 -0.00874 0.00087 11 4YY -0.00029 -0.00034 -0.00256 -0.00878 0.00094 12 4ZZ -0.00040 -0.00031 -0.00264 -0.00902 0.00096 13 4XY 0.00007 0.00012 0.00005 0.00013 -0.00001 14 4XZ 0.00003 0.00006 0.00001 -0.00003 0.00002 15 4YZ -0.00005 0.00004 0.00000 0.00002 0.00001 16 2 C 1S 0.69686 0.70668 -0.00804 -0.03277 0.00255 17 2S 0.03506 0.03596 -0.00060 -0.00175 0.00008 18 2PX 0.00008 0.00004 -0.00012 -0.00018 -0.00006 19 2PY -0.00001 0.00005 -0.00011 0.00009 0.00001 20 2PZ 0.00004 -0.00003 -0.00005 0.00010 -0.00002 21 3S -0.01078 -0.01844 0.00101 0.00400 -0.00064 22 3PX -0.00103 -0.00116 0.00088 0.00181 -0.00020 23 3PY 0.00113 -0.00207 0.00024 -0.00051 0.00004 24 3PZ -0.00021 0.00101 0.00044 -0.00050 0.00015 25 4XX -0.00638 -0.00626 -0.00002 0.00000 0.00004 26 4YY -0.00657 -0.00612 0.00000 0.00006 0.00001 27 4ZZ -0.00630 -0.00620 0.00001 0.00024 -0.00004 28 4XY 0.00006 0.00002 0.00007 0.00015 -0.00004 29 4XZ 0.00003 0.00006 0.00003 0.00007 -0.00003 30 4YZ 0.00012 -0.00003 -0.00004 -0.00004 0.00002 31 3 C 1S 0.70658 -0.69697 -0.03196 0.01094 0.00258 32 2S 0.03555 -0.03548 -0.00180 0.00044 0.00008 33 2PX 0.00008 -0.00004 -0.00021 -0.00001 -0.00006 34 2PY 0.00001 0.00005 -0.00001 0.00014 -0.00001 35 2PZ -0.00004 -0.00003 -0.00006 0.00010 0.00002 36 3S -0.01103 0.01829 0.00391 -0.00131 -0.00069 37 3PX -0.00104 0.00116 0.00199 -0.00024 -0.00022 38 3PY -0.00110 -0.00208 0.00030 -0.00048 -0.00004 39 3PZ 0.00020 0.00102 0.00019 -0.00064 -0.00016 40 4XX -0.00647 0.00617 -0.00001 -0.00002 0.00004 41 4YY -0.00665 0.00603 0.00005 -0.00003 0.00001 42 4ZZ -0.00639 0.00612 0.00021 -0.00012 -0.00004 43 4XY -0.00006 0.00002 -0.00017 0.00002 0.00004 44 4XZ -0.00003 0.00006 -0.00007 0.00001 0.00003 45 4YZ 0.00011 0.00003 -0.00006 -0.00001 0.00002 46 4 C 1S 0.02288 -0.02464 0.94041 -0.27715 -0.11485 47 2S 0.00085 -0.00112 0.04678 -0.01379 -0.00619 48 2PX 0.00013 -0.00006 -0.00012 0.00006 -0.00021 49 2PY 0.00013 0.00002 -0.00015 0.00004 0.00021 50 2PZ 0.00001 -0.00003 -0.00004 0.00003 0.00002 51 3S 0.00316 -0.00421 -0.01435 0.00438 0.00530 52 3PX -0.00193 0.00159 -0.00001 -0.00002 0.00118 53 3PY -0.00132 0.00169 0.00242 -0.00053 -0.00156 54 3PZ -0.00036 0.00041 0.00046 -0.00004 -0.00013 55 4XX -0.00051 0.00046 -0.00870 0.00262 0.00088 56 4YY -0.00030 0.00034 -0.00878 0.00259 0.00095 57 4ZZ -0.00041 0.00030 -0.00902 0.00265 0.00097 58 4XY -0.00007 0.00012 -0.00013 0.00002 0.00001 59 4XZ -0.00003 0.00006 0.00002 -0.00002 -0.00002 60 4YZ -0.00005 -0.00004 0.00001 -0.00001 0.00001 61 5 C 1S 0.00114 -0.00183 0.14838 -0.03448 0.69853 62 2S -0.00011 -0.00020 0.00678 -0.00165 0.03472 63 2PX 0.00011 0.00001 0.00030 -0.00010 -0.00010 64 2PY 0.00001 0.00005 -0.00012 0.00015 0.00007 65 2PZ 0.00000 -0.00005 0.00002 0.00001 0.00000 66 3S 0.00036 0.00226 0.00366 -0.00141 -0.00837 67 3PX -0.00015 -0.00100 -0.00242 0.00099 0.00134 68 3PY 0.00034 -0.00138 0.00040 -0.00016 -0.00071 69 3PZ 0.00002 -0.00014 -0.00028 0.00005 0.00015 70 4XX 0.00000 -0.00005 -0.00162 0.00040 -0.00657 71 4YY 0.00001 0.00000 -0.00168 0.00038 -0.00685 72 4ZZ -0.00011 -0.00005 -0.00160 0.00035 -0.00682 73 4XY -0.00004 0.00000 0.00006 0.00003 -0.00006 74 4XZ 0.00001 -0.00003 0.00001 -0.00001 0.00004 75 4YZ 0.00001 -0.00002 -0.00001 0.00000 -0.00003 76 6 C 1S 0.00111 0.00184 0.05111 0.14363 0.68667 77 2S -0.00011 0.00019 0.00227 0.00660 0.03412 78 2PX 0.00011 -0.00001 0.00008 0.00031 -0.00009 79 2PY -0.00001 0.00005 -0.00006 0.00018 -0.00008 80 2PZ 0.00000 -0.00005 -0.00002 -0.00001 0.00000 81 3S 0.00039 -0.00226 0.00079 0.00384 -0.00808 82 3PX -0.00016 0.00101 -0.00047 -0.00257 0.00127 83 3PY -0.00033 -0.00138 -0.00009 -0.00043 0.00077 84 3PZ -0.00002 -0.00014 0.00011 0.00026 -0.00014 85 4XX 0.00000 0.00005 -0.00054 -0.00159 -0.00646 86 4YY 0.00001 0.00000 -0.00059 -0.00162 -0.00674 87 4ZZ -0.00011 0.00004 -0.00057 -0.00153 -0.00671 88 4XY 0.00004 0.00000 -0.00006 -0.00004 0.00006 89 4XZ -0.00001 -0.00003 0.00001 -0.00001 -0.00004 90 4YZ 0.00001 0.00002 0.00000 -0.00001 -0.00003 91 7 H 1S -0.00007 -0.00005 -0.00014 -0.00039 0.00003 92 2S 0.00037 0.00020 0.00031 0.00142 0.00008 93 8 H 1S -0.00008 0.00015 0.00004 -0.00008 0.00002 94 2S 0.00173 0.00210 0.00050 -0.00001 0.00012 95 9 H 1S -0.00006 -0.00022 -0.00025 -0.00005 0.00000 96 2S 0.00212 -0.00194 0.00032 -0.00028 -0.00006 97 10 H 1S -0.00007 0.00005 -0.00040 0.00010 0.00003 98 2S 0.00037 -0.00020 0.00136 -0.00050 0.00009 99 11 H 1S -0.00004 0.00007 -0.00007 -0.00001 -0.00032 100 2S 0.00013 0.00033 0.00065 -0.00012 0.00116 101 12 H 1S -0.00004 -0.00007 -0.00005 -0.00005 -0.00031 102 2S 0.00013 -0.00033 0.00025 0.00061 0.00115 103 13 H 1S -0.00007 0.00022 -0.00018 -0.00018 0.00000 104 2S 0.00210 0.00197 -0.00006 0.00042 -0.00006 105 14 H 1S -0.00008 -0.00015 -0.00004 0.00008 0.00002 106 2S 0.00176 -0.00208 0.00027 0.00043 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83031 -0.73482 -0.73433 -0.61257 1 1 C 1S -0.10282 -0.09271 0.01604 0.12668 0.01449 2 2S -0.00555 0.17663 -0.03158 -0.24668 -0.02809 3 2PX -0.00015 0.01111 -0.10990 -0.02130 -0.16966 4 2PY -0.00014 0.05463 -0.01093 -0.02034 -0.00596 5 2PZ 0.00001 0.00629 0.01057 -0.00585 0.03165 6 3S 0.00804 0.11312 -0.02512 -0.19763 -0.04088 7 3PX 0.00095 -0.00119 -0.01981 0.00016 -0.04193 8 3PY 0.00297 0.00356 -0.00230 0.00035 -0.00753 9 3PZ 0.00020 0.00043 0.00184 -0.00087 0.00808 10 4XX 0.00066 0.00303 0.00195 -0.00256 0.00215 11 4YY 0.00077 0.00222 -0.00022 -0.00092 -0.00027 12 4ZZ 0.00088 -0.00972 0.00199 0.01191 0.00209 13 4XY -0.00005 0.00075 -0.00968 -0.00125 -0.00816 14 4XZ 0.00003 -0.00183 -0.00153 0.00234 -0.00231 15 4YZ -0.00001 0.00156 0.00075 -0.00205 0.00181 16 2 C 1S 0.00188 -0.08895 -0.11054 0.06346 -0.10246 17 2S 0.00027 0.16568 0.21425 -0.12250 0.20647 18 2PX -0.00004 0.03690 -0.02524 -0.04244 -0.01896 19 2PY 0.00000 0.01993 0.04085 0.06363 -0.09803 20 2PZ -0.00001 -0.01380 -0.01049 0.00039 0.04014 21 3S -0.00313 0.13096 0.18293 -0.10612 0.20506 22 3PX -0.00096 0.00842 -0.01150 -0.00685 -0.00971 23 3PY -0.00038 0.00476 0.00575 0.01375 -0.03516 24 3PZ 0.00052 0.00132 -0.00141 -0.00217 0.01681 25 4XX 0.00009 0.00171 -0.00515 -0.00597 0.00010 26 4YY 0.00005 0.00109 0.00330 0.00633 -0.01018 27 4ZZ 0.00003 -0.00287 0.00020 0.00082 0.00339 28 4XY 0.00000 -0.00029 0.00219 0.00382 0.00314 29 4XZ 0.00002 -0.00126 0.00146 0.00135 0.00162 30 4YZ 0.00004 -0.00109 -0.00196 -0.00303 0.00532 31 3 C 1S -0.00184 -0.08894 -0.11138 -0.06198 0.10245 32 2S -0.00027 0.16568 0.21588 0.11963 -0.20645 33 2PX 0.00004 0.03695 -0.02455 0.04258 0.01925 34 2PY 0.00000 -0.01982 -0.04006 0.06429 -0.09801 35 2PZ -0.00001 0.01382 0.01053 0.00025 0.04013 36 3S 0.00312 0.13094 0.18435 0.10368 -0.20504 37 3PX 0.00096 0.00843 -0.01138 0.00696 0.00981 38 3PY -0.00038 -0.00472 -0.00559 0.01385 -0.03514 39 3PZ 0.00051 -0.00130 0.00140 -0.00218 0.01681 40 4XX -0.00009 0.00171 -0.00506 0.00602 -0.00012 41 4YY -0.00005 0.00109 0.00320 -0.00635 0.01020 42 4ZZ -0.00003 -0.00287 0.00019 -0.00083 -0.00339 43 4XY 0.00000 0.00029 -0.00217 0.00389 0.00310 44 4XZ 0.00002 0.00126 -0.00143 0.00136 0.00164 45 4YZ -0.00004 -0.00108 -0.00193 0.00306 -0.00532 46 4 C 1S 0.10082 -0.09271 0.01435 -0.12688 -0.01448 47 2S 0.00545 0.17663 -0.02828 0.24708 0.02806 48 2PX 0.00014 0.01127 -0.10965 0.02283 0.16968 49 2PY -0.00014 -0.05459 0.01033 -0.02041 -0.00548 50 2PZ 0.00001 -0.00628 -0.01065 -0.00571 0.03165 51 3S -0.00795 0.11313 -0.02248 0.19795 0.04085 52 3PX -0.00094 -0.00118 -0.01982 0.00010 0.04195 53 3PY 0.00294 -0.00357 0.00224 0.00032 -0.00742 54 3PZ 0.00020 -0.00043 -0.00185 -0.00084 0.00808 55 4XX -0.00065 0.00303 0.00194 0.00254 -0.00211 56 4YY -0.00075 0.00221 -0.00016 0.00092 0.00023 57 4ZZ -0.00087 -0.00972 0.00183 -0.01194 -0.00209 58 4XY -0.00005 -0.00075 0.00967 -0.00137 -0.00817 59 4XZ 0.00003 0.00182 0.00156 0.00231 -0.00231 60 4YZ 0.00001 0.00157 0.00079 0.00205 -0.00182 61 5 C 1S -0.68884 -0.09471 0.10540 -0.07386 -0.07804 62 2S -0.03475 0.18077 -0.20593 0.14684 0.15889 63 2PX 0.00018 -0.05346 -0.00138 -0.06353 -0.01001 64 2PY 0.00030 -0.02022 0.03817 0.08524 0.09617 65 2PZ 0.00005 -0.00799 0.00639 0.00077 0.01614 66 3S 0.01711 0.11808 -0.15095 0.09350 0.11541 67 3PX -0.00369 -0.00463 -0.00858 0.01140 0.02709 68 3PY -0.00301 -0.00393 0.00726 0.02161 0.03022 69 3PZ -0.00070 -0.00060 0.00038 0.00230 0.00819 70 4XX 0.00618 0.00269 0.00136 0.00647 0.00334 71 4YY 0.00601 0.00294 -0.00523 -0.00706 -0.00683 72 4ZZ 0.00645 -0.01015 0.01027 -0.00661 -0.00636 73 4XY 0.00015 -0.00048 -0.00097 -0.00503 0.00050 74 4XZ 0.00001 0.00140 -0.00129 0.00132 0.00073 75 4YZ -0.00008 0.00181 -0.00267 -0.00031 -0.00010 76 6 C 1S 0.70064 -0.09472 0.10637 0.07244 0.07804 77 2S 0.03534 0.18078 -0.20786 -0.14407 -0.15889 78 2PX -0.00018 -0.05352 -0.00043 0.06330 0.00973 79 2PY 0.00030 0.02007 -0.03703 0.08593 0.09621 80 2PZ 0.00005 0.00798 -0.00637 0.00086 0.01615 81 3S -0.01725 0.11809 -0.15218 -0.09147 -0.11541 82 3PX 0.00372 -0.00464 -0.00872 -0.01135 -0.02718 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13 H 1S 0.00009 0.04333 0.06692 -0.03793 0.09614 104 2S -0.00010 0.00153 0.01499 -0.00576 0.03500 105 14 H 1S -0.00007 0.04002 0.07261 0.03945 -0.09785 106 2S -0.00016 0.00578 0.01537 0.00881 -0.03809 11 12 13 14 15 O O O O O Eigenvalues -- -0.58239 -0.50040 -0.48284 -0.43744 -0.41427 1 1 C 1S -0.10330 0.00588 0.05685 -0.03451 0.00303 2 2S 0.21140 -0.01189 -0.11852 0.07089 -0.00604 3 2PX 0.00139 -0.00228 0.08345 0.03755 0.27029 4 2PY -0.07478 0.20790 0.10829 -0.03172 0.04641 5 2PZ -0.00629 0.02126 0.04344 0.07497 -0.05640 6 3S 0.17231 -0.02913 -0.11521 0.10353 -0.02997 7 3PX -0.00825 -0.00597 0.03548 0.01077 0.08443 8 3PY -0.04484 0.06815 0.04816 -0.00746 0.00283 9 3PZ -0.00378 0.00619 0.01986 0.03946 -0.02423 10 4XX -0.00763 -0.00299 0.01060 -0.00990 0.00253 11 4YY 0.00451 -0.00144 -0.00979 0.00516 -0.00416 12 4ZZ -0.00833 -0.00009 0.00560 -0.00069 -0.00051 13 4XY -0.00056 0.00132 0.00230 0.00104 0.00537 14 4XZ -0.00060 0.00044 -0.00314 -0.00207 0.00206 15 4YZ 0.00167 -0.00065 0.00039 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1.60231 52 3PX -0.07959 0.46541 1.06750 -1.32649 -0.20251 53 3PY 0.93015 -0.43807 -0.04352 -0.01550 -0.79314 54 3PZ 0.17254 -0.04126 0.09429 -0.26708 -0.12203 55 4XX -0.20586 0.69434 -0.20575 -0.12837 0.60739 56 4YY -0.20473 -0.41055 0.35284 -0.05438 -0.49048 57 4ZZ 0.36878 -0.37243 -0.02388 0.08758 -0.19484 58 4XY 0.02883 -0.36241 -0.71738 0.67257 0.03363 59 4XZ -0.00986 -0.02183 -0.13987 0.04578 0.16760 60 4YZ -0.12055 -0.02295 0.00423 0.10220 -0.02247 61 5 C 1S -0.04297 0.02463 0.02476 0.00566 0.06885 62 2S -0.17491 -0.14687 -0.12657 0.13313 -0.12435 63 2PX -0.12351 0.37597 0.23975 -0.30301 0.09636 64 2PY 0.13788 -0.31734 -0.01322 0.35951 0.04097 65 2PZ -0.01319 -0.00273 0.03283 0.01328 0.02555 66 3S 2.08883 -0.94566 -1.05469 -0.01365 -2.08182 67 3PX -1.34289 0.45429 0.44069 -0.82784 0.83656 68 3PY -0.04747 -0.18358 -0.47765 1.51660 0.76167 69 3PZ -0.14111 0.05040 0.03181 0.18286 0.17158 70 4XX 0.43924 -0.12751 -0.52452 0.62453 0.35681 71 4YY -0.18098 -0.17928 0.26243 -0.51786 -0.48432 72 4ZZ -0.31615 0.25027 0.17397 -0.05162 0.32932 73 4XY -0.20211 0.44700 0.15675 -0.51773 0.64509 74 4XZ 0.11660 -0.06767 -0.11398 -0.02447 0.09512 75 4YZ -0.03471 0.15381 0.02026 -0.11119 -0.10103 76 6 C 1S 0.04306 0.02450 0.02478 -0.00566 -0.06886 77 2S 0.17439 -0.14745 -0.12654 -0.13316 0.12438 78 2PX 0.12440 0.37457 0.23982 0.30202 -0.09650 79 2PY 0.13950 0.31777 0.01404 0.36044 0.04065 80 2PZ -0.01314 0.00279 -0.03283 0.01332 0.02551 81 3S -2.09202 -0.93927 -1.05563 0.01347 2.08222 82 3PX 1.34450 0.44926 0.43998 0.82351 -0.83885 83 3PY -0.04313 0.18439 0.47909 1.51909 0.75907 84 3PZ -0.14127 -0.04995 -0.03184 0.18299 0.17164 85 4XX -0.43823 -0.12345 -0.52403 -0.62199 -0.36009 86 4YY 0.17898 -0.18262 0.26179 0.51525 0.48760 87 4ZZ 0.31708 0.24930 0.17420 0.05165 -0.32934 88 4XY -0.20581 -0.44600 -0.15975 -0.52160 0.64227 89 4XZ 0.11670 0.06671 0.11397 -0.02489 0.09489 90 4YZ 0.03570 0.15375 0.02063 0.11106 0.10139 91 7 H 1S -0.14713 0.20016 -0.17539 -0.03480 -0.22478 92 2S 0.24599 -0.02035 0.08341 -0.02737 -0.03534 93 8 H 1S 0.10307 -0.08799 0.07750 -0.01833 0.04311 94 2S 0.03958 0.02016 0.02452 0.00970 -0.14327 95 9 H 1S -0.06629 -0.01485 0.01265 0.03115 0.01730 96 2S 0.02662 0.05401 0.02065 0.00316 0.02250 97 10 H 1S 0.14801 0.19960 -0.17524 0.03478 0.22473 98 2S -0.24605 -0.01951 0.08326 0.02737 0.03527 99 11 H 1S -0.07227 -0.08613 0.15642 0.02821 -0.29326 100 2S 0.27405 -0.03626 -0.10983 -0.01450 -0.08914 101 12 H 1S 0.07185 -0.08642 0.15644 -0.02816 0.29324 102 2S -0.27406 -0.03545 -0.10995 0.01444 0.08909 103 13 H 1S 0.06627 -0.01489 0.01272 -0.03111 -0.01737 104 2S -0.02642 0.05399 0.02060 -0.00309 -0.02260 105 14 H 1S -0.10357 -0.08761 0.07741 0.01831 -0.04298 106 2S -0.03959 0.02029 0.02454 -0.00969 0.14333 101 102 103 104 105 V V V V V Eigenvalues -- 4.09918 4.16096 4.17206 4.37328 4.38663 1 1 C 1S -0.15424 -0.29772 -0.15003 -0.26760 0.05012 2 2S 1.08278 1.85328 0.85636 1.52948 -0.18300 3 2PX 0.09415 0.00881 -0.16057 -0.03662 0.17069 4 2PY 0.06798 -0.04938 -0.06630 -0.14312 0.07364 5 2PZ 0.00089 -0.01148 0.00391 -0.01664 -0.01548 6 3S 0.22243 0.87072 0.68156 1.81920 -0.48026 7 3PX -0.00203 0.00416 0.24085 -0.06781 -0.25723 8 3PY -0.02901 0.03283 0.14504 0.44769 -0.17209 9 3PZ 0.01192 0.00617 0.02044 0.08177 0.02361 10 4XX -0.52904 -1.15434 -0.59205 -1.26187 0.25551 11 4YY -0.60123 -1.15837 -0.61123 -1.03237 0.19192 12 4ZZ -0.59618 -1.15531 -0.55005 -1.00180 0.15831 13 4XY 0.04336 -0.03140 -0.15121 -0.00886 0.14827 14 4XZ -0.00963 0.00203 -0.02217 0.02882 0.01503 15 4YZ 0.00281 -0.00710 0.03440 -0.01925 0.00302 16 2 C 1S -0.09187 -0.10215 -0.27299 0.21555 0.24981 17 2S 0.56301 0.45119 1.48924 -1.14949 -1.36270 18 2PX 0.04824 0.04799 -0.01430 0.08880 0.02095 19 2PY 0.00814 -0.06545 0.01957 -0.02422 0.06186 20 2PZ -0.00277 -0.02216 -0.01155 -0.00910 -0.02082 21 3S 0.30120 0.59279 1.05804 -1.36913 -1.65861 22 3PX -0.09413 -0.02915 -0.00722 -0.27258 0.00240 23 3PY -0.08644 0.16033 -0.09274 0.04989 -0.12200 24 3PZ -0.07175 0.04374 0.03905 -0.06537 0.01076 25 4XX -0.31976 -0.24279 -1.00300 0.93116 0.91149 26 4YY -0.31028 -0.37338 -0.91082 0.77974 1.07272 27 4ZZ -0.35867 -0.38420 -1.05686 0.78667 0.94009 28 4XY -0.04586 -0.07305 -0.03016 -0.10486 -0.00181 29 4XZ -0.01898 -0.03498 -0.02535 -0.04746 0.00454 30 4YZ -0.00741 0.03439 -0.03378 0.07503 -0.06838 31 3 C 1S -0.09193 0.10182 -0.27312 0.21522 -0.25009 32 2S 0.56325 -0.44938 1.48992 -1.14772 1.36418 33 2PX 0.04828 -0.04783 -0.01418 0.08871 -0.02124 34 2PY -0.00798 -0.06559 -0.01956 0.02457 0.06175 35 2PZ 0.00274 -0.02215 0.01154 0.00907 -0.02084 36 3S 0.30177 -0.59161 1.05847 -1.36687 1.66057 37 3PX -0.09424 0.02875 -0.00771 -0.27231 -0.00171 38 3PY 0.08608 0.16039 0.09273 -0.05091 -0.12182 39 3PZ 0.07190 0.04365 -0.03893 0.06531 0.01078 40 4XX -0.32013 0.24193 -1.00349 0.92943 -0.91270 41 4YY -0.31028 0.37191 -0.91116 0.77887 -1.07374 42 4ZZ -0.35887 0.38295 -1.05738 0.78549 -0.94111 43 4XY 0.04583 -0.07347 0.02989 0.10539 -0.00139 44 4XZ 0.01900 -0.03484 0.02546 0.04724 0.00427 45 4YZ -0.00732 -0.03452 -0.03364 0.07526 0.06828 46 4 C 1S -0.15431 0.29754 -0.15034 -0.26764 -0.04974 47 2S 1.08325 -1.85220 0.85823 1.52963 0.18088 48 2PX 0.09433 -0.00880 -0.16073 -0.03727 -0.17084 49 2PY -0.06768 -0.04937 0.06586 0.14310 0.07293 50 2PZ -0.00088 -0.01149 -0.00392 0.01660 -0.01552 51 3S 0.22233 -0.87003 0.68264 1.81951 0.47761 52 3PX -0.00206 -0.00406 0.24130 -0.06625 0.25788 53 3PY 0.02919 0.03276 -0.14450 -0.44798 -0.17067 54 3PZ -0.01188 0.00615 -0.02047 -0.08166 0.02376 55 4XX -0.52910 1.15385 -0.59395 -1.26222 -0.25450 56 4YY -0.60174 1.15746 -0.61165 -1.03246 -0.18971 57 4ZZ -0.59647 1.15464 -0.55123 -1.00194 -0.15691 58 4XY -0.04310 -0.03126 0.15130 0.00829 0.14804 59 4XZ 0.00964 0.00204 0.02206 -0.02876 0.01504 60 4YZ 0.00282 0.00713 0.03448 -0.01933 -0.00294 61 5 C 1S -0.27960 0.13925 0.17575 0.08585 0.24328 62 2S 1.84328 -0.91004 -0.92899 -0.44210 -1.43515 63 2PX -0.00396 0.10357 -0.15561 -0.14699 -0.11639 64 2PY -0.04554 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0.00000 104 2S 0.00576 0.00000 0.00003 0.00000 0.00001 105 14 H 1S -0.00766 -0.00001 -0.00064 0.00000 0.00000 106 2S -0.02222 -0.00067 -0.00284 0.00000 -0.00014 101 102 103 104 105 101 12 H 1S 0.21739 102 2S 0.11592 0.16575 103 13 H 1S 0.00000 -0.00001 0.21337 104 2S 0.00000 -0.00017 0.11383 0.16548 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00119 0.21525 106 2S 0.00000 0.00001 -0.00091 -0.00488 0.11367 106 106 2S 0.15704 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70786 3 2PX 0.74268 4 2PY 0.73841 5 2PZ 0.56639 6 3S 0.53291 7 3PX 0.18344 8 3PY 0.23510 9 3PZ 0.41584 10 4XX 0.00014 11 4YY 0.01411 12 4ZZ -0.02353 13 4XY 0.00951 14 4XZ 0.00645 15 4YZ 0.00195 16 2 C 1S 1.99208 17 2S 0.68029 18 2PX 0.70620 19 2PY 0.69366 20 2PZ 0.71189 21 3S 0.59796 22 3PX 0.30100 23 3PY 0.25612 24 3PZ 0.33246 25 4XX 0.00162 26 4YY -0.00283 27 4ZZ 0.00724 28 4XY 0.01052 29 4XZ 0.00561 30 4YZ 0.00492 31 3 C 1S 1.99208 32 2S 0.68029 33 2PX 0.70625 34 2PY 0.69360 35 2PZ 0.71190 36 3S 0.59795 37 3PX 0.30111 38 3PY 0.25599 39 3PZ 0.33247 40 4XX 0.00164 41 4YY -0.00286 42 4ZZ 0.00724 43 4XY 0.01051 44 4XZ 0.00562 45 4YZ 0.00492 46 4 C 1S 1.99186 47 2S 0.70786 48 2PX 0.74284 49 2PY 0.73824 50 2PZ 0.56636 51 3S 0.53293 52 3PX 0.18349 53 3PY 0.23507 54 3PZ 0.41584 55 4XX 0.00015 56 4YY 0.01410 57 4ZZ -0.02353 58 4XY 0.00951 59 4XZ 0.00646 60 4YZ 0.00195 61 5 C 1S 1.99184 62 2S 0.70865 63 2PX 0.75983 64 2PY 0.73301 65 2PZ 0.57773 66 3S 0.50232 67 3PX 0.20178 68 3PY 0.20069 69 3PZ 0.43062 70 4XX 0.01003 71 4YY 0.00174 72 4ZZ -0.02346 73 4XY 0.01197 74 4XZ 0.00385 75 4YZ 0.00533 76 6 C 1S 1.99184 77 2S 0.70864 78 2PX 0.75973 79 2PY 0.73311 80 2PZ 0.57774 81 3S 0.50231 82 3PX 0.20198 83 3PY 0.20052 84 3PZ 0.43060 85 4XX 0.01007 86 4YY 0.00172 87 4ZZ -0.02346 88 4XY 0.01194 89 4XZ 0.00384 90 4YZ 0.00534 91 7 H 1S 0.53225 92 2S 0.34174 93 8 H 1S 0.53049 94 2S 0.32998 95 9 H 1S 0.52574 96 2S 0.32476 97 10 H 1S 0.53225 98 2S 0.34174 99 11 H 1S 0.53343 100 2S 0.34383 101 12 H 1S 0.53343 102 2S 0.34384 103 13 H 1S 0.52575 104 2S 0.32474 105 14 H 1S 0.53049 106 2S 0.32997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934221 0.371972 -0.028047 -0.039841 -0.032217 0.665115 2 C 0.371972 5.031038 0.372928 -0.028052 -0.027369 -0.035424 3 C -0.028047 0.372928 5.031065 0.371956 -0.035430 -0.027373 4 C -0.039841 -0.028052 0.371956 4.934264 0.665107 -0.032207 5 C -0.032217 -0.027369 -0.035430 0.665107 4.826538 0.435973 6 C 0.665115 -0.035424 -0.027373 -0.032207 0.435973 4.826547 7 H 0.361440 -0.051527 0.003777 0.000277 0.005069 -0.035830 8 H -0.029600 0.364903 -0.032901 0.003798 0.000777 0.003141 9 H 0.001469 -0.036879 0.359874 -0.041258 -0.007361 0.003805 10 H 0.000278 0.003778 -0.051531 0.361431 -0.035828 0.005069 11 H 0.005826 -0.000093 0.006481 -0.050021 0.361586 -0.047878 12 H -0.050020 0.006481 -0.000093 0.005827 -0.047884 0.361584 13 H -0.041272 0.359889 -0.036909 0.001471 0.003809 -0.007372 14 H 0.003798 -0.032910 0.364912 -0.029608 0.003139 0.000777 7 8 9 10 11 12 1 C 0.361440 -0.029600 0.001469 0.000278 0.005826 -0.050020 2 C -0.051527 0.364903 -0.036879 0.003778 -0.000093 0.006481 3 C 0.003777 -0.032901 0.359874 -0.051531 0.006481 -0.000093 4 C 0.000277 0.003798 -0.041258 0.361431 -0.050021 0.005827 5 C 0.005069 0.000777 -0.007361 -0.035828 0.361586 -0.047884 6 C -0.035830 0.003141 0.003805 0.005069 -0.047878 0.361584 7 H 0.600690 -0.004160 0.000035 0.000013 -0.000167 -0.008026 8 H -0.004160 0.599594 -0.006977 -0.000140 0.000009 -0.000148 9 H 0.000035 -0.006977 0.606474 0.002540 -0.000178 0.000007 10 H 0.000013 -0.000140 0.002540 0.600704 -0.008026 -0.000167 11 H -0.000167 0.000009 -0.000178 -0.008026 0.614972 -0.005102 12 H -0.008026 -0.000148 0.000007 -0.000167 -0.005102 0.614984 13 H 0.002542 -0.037741 0.006697 0.000035 0.000007 -0.000178 14 H -0.000140 -0.000079 -0.037750 -0.004159 -0.000148 0.000009 13 14 1 C -0.041272 0.003798 2 C 0.359889 -0.032910 3 C -0.036909 0.364912 4 C 0.001471 -0.029608 5 C 0.003809 0.003139 6 C -0.007372 0.000777 7 H 0.002542 -0.000140 8 H -0.037741 -0.000079 9 H 0.006697 -0.037750 10 H 0.000035 -0.004159 11 H 0.000007 -0.000148 12 H -0.000178 0.000009 13 H 0.606499 -0.006988 14 H -0.006988 0.599614 Mulliken charges: 1 1 C -0.123121 2 C -0.298735 3 C -0.298710 4 C -0.123143 5 C -0.115911 6 C -0.115926 7 H 0.126010 8 H 0.139525 9 H 0.149502 10 H 0.126005 11 H 0.122733 12 H 0.122728 13 H 0.149511 14 H 0.139534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002889 2 C -0.009700 3 C -0.009674 4 C 0.002861 5 C 0.006822 6 C 0.006802 APT charges: 1 1 C -0.029424 2 C 0.103926 3 C 0.103914 4 C -0.029386 5 C 0.000912 6 C 0.000953 7 H -0.002466 8 H -0.031001 9 H -0.043323 10 H -0.002490 11 H 0.001367 12 H 0.001350 13 H -0.043327 14 H -0.031005 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031890 2 C 0.029597 3 C 0.029587 4 C -0.031876 5 C 0.002280 6 C 0.002303 Electronic spatial extent (au): = 508.2573 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3776 Y= -0.0004 Z= 0.0000 Tot= 0.3776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5689 ZZ= -38.5580 XY= 0.0006 XZ= -0.0007 YZ= 0.4007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2196 ZZ= -2.7694 XY= 0.0006 XZ= -0.0007 YZ= 0.4007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8051 YYY= -0.0015 ZZZ= 0.0000 XYY= -0.2155 XXY= 0.0066 XXZ= -0.0022 XZZ= -2.6600 YZZ= -0.0034 YYZ= 0.0005 XYZ= 0.6669 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9134 YYYY= -295.4521 ZZZZ= -60.8238 XXXY= 0.0069 XXXZ= -0.0138 YYYX= -0.0104 YYYZ= 4.1335 ZZZX= 0.0031 ZZZY= -1.8241 XXYY= -102.1028 XXZZ= -65.2266 YYZZ= -67.0432 XXYZ= 2.9993 YYXZ= 0.0028 ZZXY= 0.0024 N-N= 2.185584894666D+02 E-N=-9.769063023537D+02 KE= 2.310701575804D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184924 15.882062 2 O -10.184721 15.887380 3 O -10.181287 15.879066 4 O -10.181279 15.879150 5 O -10.178745 15.878826 6 O -10.178429 15.886177 7 O -0.830308 1.419628 8 O -0.734821 1.480507 9 O -0.734327 1.570630 10 O -0.612574 1.422407 11 O -0.582385 1.404192 12 O -0.500399 0.933233 13 O -0.482843 1.204817 14 O -0.437436 1.017428 15 O -0.414273 1.375257 16 O -0.409553 1.201292 17 O -0.385833 1.195926 18 O -0.364714 1.090204 19 O -0.328116 1.372551 20 O -0.313211 1.333367 21 O -0.299448 1.035146 22 O -0.205535 1.185833 23 V -0.017107 1.275036 24 V 0.087421 1.264647 25 V 0.097600 0.948929 26 V 0.139795 0.930333 27 V 0.141207 1.058649 28 V 0.153436 0.988405 29 V 0.168560 1.270792 30 V 0.173879 1.208606 31 V 0.194518 1.184233 32 V 0.212155 1.077892 33 V 0.234554 1.426781 34 V 0.256392 1.641327 35 V 0.269849 1.467177 36 V 0.342115 1.413717 37 V 0.408910 1.817059 38 V 0.482405 1.628753 39 V 0.487834 1.517316 40 V 0.530966 1.953098 41 V 0.552157 1.763359 42 V 0.582341 1.938980 43 V 0.586196 2.105842 44 V 0.601597 2.225489 45 V 0.608766 2.045186 46 V 0.637372 2.140871 47 V 0.643084 2.561177 48 V 0.648343 1.998517 49 V 0.661957 2.269176 50 V 0.724510 2.229377 51 V 0.734612 2.176119 52 V 0.765693 2.541487 53 V 0.833984 2.578755 54 V 0.850236 2.671447 55 V 0.851682 2.756087 56 V 0.865261 2.638630 57 V 0.876693 2.647883 58 V 0.909489 2.725601 59 V 0.912485 2.524852 60 V 0.943344 2.608238 61 V 0.952751 2.654474 62 V 0.964982 2.506196 63 V 1.063381 2.192757 64 V 1.066508 2.232417 65 V 1.086305 2.133686 66 V 1.166677 2.259530 67 V 1.250707 2.325852 68 V 1.345461 2.443973 69 V 1.385886 2.441911 70 V 1.410934 2.481130 71 V 1.508563 2.637378 72 V 1.517420 2.712527 73 V 1.579087 2.734215 74 V 1.598381 2.740460 75 V 1.703728 2.741717 76 V 1.727555 3.076514 77 V 1.852869 3.098365 78 V 1.861053 3.120761 79 V 1.902024 3.181511 80 V 1.933587 3.448247 81 V 1.943583 3.337618 82 V 2.007157 3.402698 83 V 2.036406 3.319134 84 V 2.054972 3.426198 85 V 2.181376 3.483670 86 V 2.187747 3.599952 87 V 2.226492 3.577634 88 V 2.238301 3.487729 89 V 2.327949 3.649332 90 V 2.383298 3.764941 91 V 2.389511 3.743338 92 V 2.520230 3.898815 93 V 2.530326 4.099656 94 V 2.559967 3.895473 95 V 2.609166 4.085082 96 V 2.679300 4.302119 97 V 2.691814 4.552064 98 V 2.744411 4.443163 99 V 2.945968 4.824631 100 V 3.174913 4.902505 101 V 4.099184 10.157280 102 V 4.160958 10.201501 103 V 4.172061 10.226282 104 V 4.373276 10.217867 105 V 4.386628 10.231157 106 V 4.602429 10.324152 Total kinetic energy from orbitals= 2.310701575804D+02 Exact polarizability: 69.202 -0.001 69.204 -0.001 1.585 34.740 Approx polarizability: 104.993 -0.003 105.304 -0.001 2.449 51.100 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 --- -12.2866 -7.8734 -3.8682 -0.0008 -0.0003 0.0007 Low frequencies --- 189.0958 301.0266 480.9557 Diagonal vibrational polarizability: 0.9955876 1.1418878 3.9888768 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 189.0958 301.0262 480.9556 Red. masses -- 1.7771 2.2137 2.7309 Frc consts -- 0.0374 0.1182 0.3722 IR Inten -- 0.5322 0.7617 5.2755 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.05 0.00 0.00 0.18 0.09 -0.05 0.05 2 6 0.04 0.05 0.14 -0.05 -0.01 -0.04 0.13 0.13 -0.07 3 6 0.04 -0.05 -0.14 0.05 -0.01 -0.04 -0.13 0.13 -0.07 4 6 -0.02 -0.01 0.05 0.00 0.00 0.18 -0.09 -0.05 0.05 5 6 -0.02 -0.01 0.09 0.02 0.03 -0.13 -0.11 -0.11 -0.04 6 6 -0.02 0.01 -0.09 -0.02 0.03 -0.13 0.11 -0.11 -0.04 7 1 -0.06 0.02 -0.17 0.05 -0.03 0.45 -0.04 -0.08 0.34 8 1 -0.07 0.00 0.41 0.07 0.00 -0.29 0.09 0.00 0.19 9 1 0.29 -0.28 -0.18 0.34 -0.08 -0.09 -0.31 0.33 -0.03 10 1 -0.06 -0.03 0.17 -0.05 -0.03 0.45 0.04 -0.08 0.34 11 1 -0.04 -0.04 0.24 0.04 -0.01 -0.13 -0.17 -0.06 0.15 12 1 -0.04 0.04 -0.24 -0.04 -0.01 -0.13 0.17 -0.06 0.15 13 1 0.29 0.29 0.18 -0.34 -0.08 -0.09 0.31 0.33 -0.03 14 1 -0.07 0.00 -0.41 -0.07 0.00 -0.29 -0.09 0.00 0.19 4 5 6 A A A Frequencies -- 519.3672 572.6034 674.7276 Red. masses -- 2.1596 5.4072 1.2804 Frc consts -- 0.3432 1.0446 0.3434 IR Inten -- 0.2285 0.1701 51.8296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.15 0.00 0.34 -0.01 0.04 -0.01 0.06 2 6 0.01 0.02 -0.01 -0.19 0.06 0.03 0.02 0.04 0.01 3 6 0.01 -0.02 0.01 -0.19 -0.06 -0.03 -0.02 0.04 0.01 4 6 -0.03 0.00 0.15 0.00 -0.34 0.01 -0.04 -0.01 0.06 5 6 0.00 0.02 -0.17 0.21 -0.03 -0.03 -0.05 -0.04 0.02 6 6 0.00 -0.02 0.17 0.21 0.03 0.03 0.05 -0.04 0.02 7 1 -0.01 -0.01 0.02 -0.07 0.36 -0.19 -0.10 0.05 -0.45 8 1 -0.13 0.05 0.23 -0.03 -0.19 0.03 0.13 0.01 -0.16 9 1 0.31 -0.07 -0.04 -0.18 -0.07 -0.03 0.19 0.02 -0.03 10 1 -0.01 0.02 -0.02 -0.07 -0.36 0.19 0.10 0.05 -0.45 11 1 0.04 0.08 -0.52 0.06 0.22 0.05 -0.03 0.07 -0.43 12 1 0.04 -0.08 0.52 0.06 -0.22 -0.05 0.03 0.07 -0.43 13 1 0.31 0.07 0.04 -0.18 0.07 0.03 -0.19 0.02 -0.03 14 1 -0.13 -0.05 -0.23 -0.03 0.19 -0.03 -0.13 0.01 -0.16 7 8 9 A A A Frequencies -- 765.2872 781.6729 858.7507 Red. masses -- 1.6608 1.4977 3.3439 Frc consts -- 0.5731 0.5392 1.4529 IR Inten -- 8.0438 0.7935 0.5495 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.08 -0.01 0.05 -0.03 -0.10 0.13 0.03 2 6 0.01 0.03 0.09 0.00 0.01 -0.03 0.20 0.16 -0.06 3 6 -0.01 0.03 0.09 0.00 -0.01 0.03 0.20 -0.16 0.06 4 6 -0.02 0.05 -0.08 -0.01 -0.05 0.03 -0.10 -0.13 -0.03 5 6 -0.09 -0.06 -0.02 -0.01 -0.04 0.13 -0.08 -0.02 -0.04 6 6 0.09 -0.06 -0.02 -0.01 0.04 -0.13 -0.08 0.02 0.04 7 1 -0.07 0.02 0.16 0.07 -0.02 0.62 -0.31 0.15 -0.06 8 1 0.13 0.16 -0.31 -0.03 0.01 0.04 0.25 0.29 -0.30 9 1 0.22 -0.42 0.03 0.10 0.00 0.01 -0.05 -0.04 0.10 10 1 0.07 0.02 0.16 0.07 0.02 -0.62 -0.31 -0.15 0.06 11 1 -0.13 -0.06 0.23 0.02 0.03 -0.26 -0.14 0.04 0.05 12 1 0.13 -0.06 0.23 0.02 -0.03 0.26 -0.14 -0.05 -0.05 13 1 -0.22 -0.42 0.03 0.10 0.00 -0.01 -0.05 0.04 -0.10 14 1 -0.13 0.16 -0.31 -0.03 -0.01 -0.04 0.25 -0.29 0.30 10 11 12 A A A Frequencies -- 938.1521 971.2392 972.5722 Red. masses -- 2.2690 2.7565 1.3134 Frc consts -- 1.1766 1.5320 0.7320 IR Inten -- 5.3751 0.6535 2.1781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 0.03 -0.05 -0.09 -0.01 -0.01 -0.03 -0.07 2 6 0.15 -0.05 -0.03 -0.03 0.09 -0.04 0.03 0.02 0.00 3 6 -0.15 -0.05 -0.03 -0.03 -0.09 0.04 -0.03 0.02 0.00 4 6 0.08 0.14 0.03 -0.05 0.09 0.00 0.01 -0.03 -0.07 5 6 0.05 -0.04 0.02 0.12 0.20 0.06 0.02 0.01 0.08 6 6 -0.05 -0.04 0.02 0.12 -0.20 -0.06 -0.02 0.01 0.08 7 1 -0.23 0.14 0.05 -0.42 -0.11 0.11 0.06 -0.09 0.43 8 1 0.33 -0.34 -0.04 -0.11 0.19 -0.02 0.02 0.08 -0.05 9 1 -0.13 -0.16 -0.03 -0.05 -0.12 0.04 -0.02 -0.08 -0.01 10 1 0.23 0.15 0.05 -0.42 0.11 -0.10 -0.06 -0.09 0.43 11 1 0.18 -0.24 -0.08 0.04 0.39 0.05 0.07 0.11 -0.51 12 1 -0.18 -0.24 -0.08 0.04 -0.38 -0.06 -0.07 0.12 -0.51 13 1 0.13 -0.16 -0.03 -0.05 0.11 -0.04 0.02 -0.08 -0.01 14 1 -0.33 -0.34 -0.04 -0.11 -0.19 0.02 -0.01 0.08 -0.05 13 14 15 A A A Frequencies -- 989.2720 1012.5987 1053.4372 Red. masses -- 1.2515 3.2659 1.9994 Frc consts -- 0.7217 1.9730 1.3073 IR Inten -- 0.0432 2.6512 1.1032 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.05 0.01 -0.17 0.01 -0.01 -0.01 -0.10 2 6 0.00 0.02 0.01 0.17 0.09 0.03 0.02 -0.01 0.18 3 6 0.00 -0.02 -0.01 -0.17 0.09 0.03 0.02 0.01 -0.18 4 6 0.01 0.01 -0.05 -0.01 -0.17 0.01 -0.01 0.01 0.10 5 6 -0.01 -0.02 0.08 0.17 0.09 -0.02 0.01 0.02 0.00 6 6 -0.01 0.02 -0.08 -0.17 0.09 -0.02 0.01 -0.02 0.00 7 1 -0.04 0.04 -0.39 0.00 -0.14 -0.21 -0.02 -0.04 0.14 8 1 0.01 0.03 -0.02 0.26 0.19 -0.26 0.28 -0.02 -0.29 9 1 -0.06 -0.04 0.00 0.09 -0.21 -0.02 -0.48 0.12 -0.09 10 1 -0.04 -0.04 0.39 0.00 -0.14 -0.21 -0.02 0.04 -0.14 11 1 0.07 0.05 -0.56 0.14 0.04 0.30 0.04 0.01 -0.14 12 1 0.07 -0.05 0.56 -0.14 0.04 0.30 0.04 -0.01 0.14 13 1 -0.06 0.04 0.00 -0.09 -0.21 -0.02 -0.48 -0.12 0.09 14 1 0.01 -0.03 0.02 -0.26 0.18 -0.26 0.28 0.02 0.29 16 17 18 A A A Frequencies -- 1078.0623 1182.5916 1201.2010 Red. masses -- 1.7038 1.0321 1.1379 Frc consts -- 1.1667 0.8505 0.9674 IR Inten -- 2.0294 0.0085 4.0314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.03 0.00 0.01 0.00 0.00 0.00 0.06 2 6 0.06 -0.13 0.01 0.01 -0.02 0.02 -0.01 0.01 -0.05 3 6 0.06 0.13 -0.01 0.01 0.02 -0.02 0.01 0.01 -0.05 4 6 -0.05 -0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 0.06 5 6 -0.01 0.06 0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 6 6 -0.01 -0.06 -0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 7 1 -0.16 0.05 -0.04 0.42 0.02 -0.04 -0.13 0.01 -0.07 8 1 0.18 -0.38 0.09 -0.16 0.30 -0.04 -0.20 0.23 0.05 9 1 0.21 0.26 -0.04 -0.05 -0.01 -0.01 -0.37 -0.47 0.00 10 1 -0.16 -0.05 0.04 0.42 -0.02 0.04 0.13 0.01 -0.07 11 1 -0.16 0.34 -0.04 -0.22 0.39 0.03 -0.04 0.07 -0.05 12 1 -0.15 -0.34 0.04 -0.22 -0.39 -0.03 0.04 0.07 -0.05 13 1 0.21 -0.26 0.04 -0.05 0.01 0.01 0.38 -0.47 0.00 14 1 0.18 0.38 -0.09 -0.16 -0.30 0.04 0.20 0.23 0.05 19 20 21 A A A Frequencies -- 1213.4752 1280.9475 1369.8436 Red. masses -- 1.1002 1.2138 1.2872 Frc consts -- 0.9546 1.1734 1.4231 IR Inten -- 0.9352 5.0316 0.5169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.01 -0.03 0.02 0.03 -0.05 -0.01 0.01 2 6 0.00 -0.02 0.00 0.01 -0.06 0.05 -0.05 0.07 0.00 3 6 0.00 -0.02 0.00 0.01 0.06 -0.05 0.05 0.07 0.00 4 6 0.04 -0.03 -0.01 -0.03 -0.02 -0.03 0.05 -0.01 0.01 5 6 -0.02 0.03 -0.01 0.04 -0.01 0.00 0.02 -0.04 -0.01 6 6 0.02 0.03 -0.01 0.04 0.01 0.00 -0.02 -0.04 -0.01 7 1 -0.53 -0.04 0.08 -0.20 0.02 0.00 0.33 0.00 -0.04 8 1 0.05 -0.12 0.02 -0.27 0.42 0.00 0.23 -0.39 0.03 9 1 0.05 0.07 0.00 0.10 0.37 -0.06 -0.12 -0.19 0.02 10 1 0.53 -0.04 0.08 -0.20 -0.02 0.00 -0.33 0.00 -0.04 11 1 -0.21 0.37 0.05 0.13 -0.19 0.00 -0.16 0.30 0.03 12 1 0.21 0.37 0.05 0.13 0.19 0.00 0.16 0.30 0.03 13 1 -0.06 0.07 0.00 0.10 -0.37 0.06 0.12 -0.19 0.02 14 1 -0.05 -0.12 0.02 -0.27 -0.42 0.00 -0.23 -0.39 0.03 22 23 24 A A A Frequencies -- 1379.4157 1418.5109 1456.0691 Red. masses -- 1.5662 1.5850 1.6795 Frc consts -- 1.7558 1.8790 2.0979 IR Inten -- 2.7498 1.4574 0.0656 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 0.09 -0.04 -0.02 -0.10 0.04 0.02 2 6 -0.05 0.14 0.03 -0.10 0.06 0.00 0.01 0.00 0.00 3 6 -0.05 -0.14 -0.03 0.10 0.06 0.00 0.01 0.00 0.00 4 6 0.03 0.03 -0.01 -0.09 -0.04 -0.02 -0.10 -0.04 -0.02 5 6 -0.02 0.01 0.00 -0.01 0.06 0.01 0.01 0.14 0.02 6 6 -0.02 -0.01 0.00 0.01 0.06 0.01 0.01 -0.14 -0.02 7 1 0.13 -0.02 -0.02 -0.30 -0.06 0.03 0.49 0.05 -0.06 8 1 0.12 -0.10 0.00 0.16 -0.36 0.03 0.08 -0.04 -0.06 9 1 0.26 0.59 -0.05 -0.12 -0.13 0.03 0.10 -0.01 0.00 10 1 0.13 0.02 0.02 0.30 -0.06 0.03 0.49 -0.05 0.06 11 1 -0.06 0.08 0.02 0.22 -0.37 -0.03 0.28 -0.35 -0.03 12 1 -0.06 -0.08 -0.02 -0.22 -0.38 -0.03 0.28 0.35 0.03 13 1 0.26 -0.59 0.05 0.12 -0.13 0.03 0.10 0.01 0.00 14 1 0.12 0.10 0.00 -0.16 -0.36 0.03 0.08 0.04 0.06 25 26 27 A A A Frequencies -- 1499.0590 1510.6018 1659.4248 Red. masses -- 1.0805 1.1067 7.0642 Frc consts -- 1.4306 1.4879 11.4612 IR Inten -- 1.7444 2.1611 1.6159 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 0.16 -0.03 2 6 0.04 0.03 -0.03 0.05 0.03 -0.03 -0.03 -0.03 0.02 3 6 -0.04 0.03 -0.03 0.05 -0.03 0.03 -0.03 0.03 -0.02 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 -0.16 0.03 5 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.25 0.28 0.01 6 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 -0.01 7 1 0.01 0.00 0.00 0.06 0.01 -0.01 -0.24 0.19 0.07 8 1 -0.16 -0.10 0.47 -0.15 -0.10 0.47 -0.21 0.19 0.08 9 1 0.42 -0.24 -0.09 -0.43 0.21 0.09 -0.10 -0.03 0.01 10 1 -0.01 0.00 0.00 0.06 -0.01 0.01 -0.24 -0.19 -0.07 11 1 0.01 -0.03 0.00 0.02 -0.02 -0.01 -0.04 -0.17 -0.04 12 1 -0.01 -0.03 0.00 0.02 0.02 0.01 -0.04 0.17 0.04 13 1 -0.42 -0.24 -0.09 -0.43 -0.21 -0.09 -0.10 0.03 -0.01 14 1 0.16 -0.10 0.46 -0.15 0.10 -0.47 -0.21 -0.19 -0.08 28 29 30 A A A Frequencies -- 1724.2445 2979.9000 2991.0510 Red. masses -- 5.3614 1.0749 1.0699 Frc consts -- 9.3914 5.6236 5.6396 IR Inten -- 0.5254 14.8688 63.0537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.01 0.00 -0.01 0.00 0.05 -0.02 -0.01 0.05 3 6 -0.04 0.01 0.00 -0.01 0.00 -0.05 0.02 -0.01 0.05 4 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 0.12 -0.03 -0.11 0.04 0.03 0.04 0.13 0.08 0.09 9 1 -0.07 0.01 0.01 0.10 -0.02 0.70 -0.09 0.01 -0.68 10 1 -0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 11 1 0.01 -0.41 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.07 0.01 0.01 0.10 0.02 -0.69 0.09 0.01 -0.68 14 1 -0.12 -0.03 -0.11 0.04 -0.03 -0.04 -0.13 0.08 0.09 31 32 33 A A A Frequencies -- 3075.5846 3075.9010 3166.1231 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0873 6.0538 6.4003 IR Inten -- 25.3857 41.9792 0.2033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 2 6 -0.04 -0.03 -0.04 -0.05 -0.03 -0.03 0.00 0.00 0.00 3 6 0.04 -0.03 -0.04 -0.04 0.03 0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 7 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 -0.05 8 1 0.51 0.33 0.28 0.55 0.35 0.30 -0.02 -0.01 -0.01 9 1 0.03 -0.01 0.16 -0.02 0.01 -0.04 0.00 0.00 0.00 10 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.43 -0.05 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 0.09 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 0.09 13 1 -0.03 -0.01 0.16 -0.02 -0.01 0.05 0.00 0.00 0.00 14 1 -0.54 0.34 0.29 0.52 -0.34 -0.29 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 3173.2046 3187.6887 3197.0598 Red. masses -- 1.0859 1.0964 1.0986 Frc consts -- 6.4421 6.5643 6.6160 IR Inten -- 7.3227 58.2555 23.5422 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.05 0.01 0.00 -0.05 -0.01 0.00 -0.04 0.00 5 6 -0.03 -0.02 -0.01 -0.04 -0.01 -0.01 -0.05 -0.02 -0.01 6 6 -0.03 0.02 0.01 0.04 -0.01 -0.01 -0.05 0.02 0.01 7 1 0.00 0.57 0.06 0.00 0.56 0.06 0.00 -0.40 -0.05 8 1 0.03 0.02 0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 -0.57 -0.06 0.00 0.55 0.06 0.00 0.40 0.04 11 1 0.35 0.19 0.06 0.38 0.20 0.07 0.50 0.27 0.09 12 1 0.36 -0.19 -0.06 -0.37 0.19 0.07 0.50 -0.27 -0.09 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.03 -0.02 -0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03348 358.02072 674.95629 X 0.99997 0.00770 -0.00001 Y -0.00770 0.99997 0.00109 Z 0.00002 -0.00109 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24192 0.12833 Rotational constants (GHZ): 5.05482 5.04088 2.67386 Zero-point vibrational energy 322397.9 (Joules/Mol) 77.05494 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.07 433.11 691.99 747.25 823.85 (Kelvin) 970.78 1101.08 1124.65 1235.55 1349.79 1397.39 1399.31 1423.34 1456.90 1515.66 1551.09 1701.48 1728.26 1745.92 1843.00 1970.90 1984.67 2040.92 2094.96 2156.81 2173.42 2387.54 2480.80 4287.41 4303.45 4425.07 4425.53 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127973 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290939 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.304 19.965 72.361 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.237 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.707 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328291D-43 -43.483741 -100.125015 Total V=0 0.995078D+13 12.997857 29.928672 Vib (Bot) 0.110883D-55 -55.955134 -128.841457 Vib (Bot) 1 0.105875D+01 0.024795 0.057093 Vib (Bot) 2 0.631396D+00 -0.199698 -0.459822 Vib (Bot) 3 0.347453D+00 -0.459104 -1.057126 Vib (Bot) 4 0.310970D+00 -0.507282 -1.168060 Vib (Bot) 5 0.268090D+00 -0.571719 -1.316432 Vib (V=0) 0.336097D+01 0.526465 1.212230 Vib (V=0) 1 0.167088D+01 0.222945 0.513351 Vib (V=0) 2 0.130540D+01 0.115742 0.266506 Vib (V=0) 3 0.110887D+01 0.044881 0.103342 Vib (V=0) 4 0.108881D+01 0.036954 0.085089 Vib (V=0) 5 0.106734D+01 0.028302 0.065168 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105146D+06 5.021793 11.563105 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004525 -0.000016607 0.000005036 2 6 0.000000181 0.000014709 0.000016424 3 6 -0.000000130 -0.000016162 -0.000003030 4 6 -0.000028677 0.000004920 -0.000011360 5 6 0.000053282 -0.000037227 -0.000000111 6 6 0.000000545 0.000023407 -0.000010624 7 1 0.000001113 0.000002723 -0.000000088 8 1 -0.000009143 -0.000008804 -0.000000132 9 1 -0.000004520 0.000010233 0.000004153 10 1 -0.000001819 0.000004385 0.000001001 11 1 -0.000006758 0.000010267 -0.000001097 12 1 -0.000000511 -0.000003090 0.000004975 13 1 0.000004190 0.000009566 -0.000000412 14 1 -0.000003228 0.000001680 -0.000004736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053282 RMS 0.000013458 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037245 RMS 0.000007014 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00257 0.00706 0.01187 0.01705 0.01803 Eigenvalues --- 0.02547 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05233 0.07532 0.08054 0.09379 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18102 Eigenvalues --- 0.18336 0.20184 0.25972 0.27275 0.28423 Eigenvalues --- 0.31774 0.31910 0.32926 0.33639 0.33921 Eigenvalues --- 0.35730 0.35764 0.35865 0.35911 0.56507 Eigenvalues --- 0.57601 Angle between quadratic step and forces= 65.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012954 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85781 -0.00001 0.00000 -0.00002 -0.00002 2.85779 R2 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R3 2.05580 0.00000 0.00000 0.00001 0.00001 2.05581 R4 2.90949 0.00001 0.00000 0.00006 0.00006 2.90955 R5 2.07185 -0.00001 0.00000 -0.00002 -0.00002 2.07183 R6 2.08558 0.00000 0.00000 -0.00001 -0.00001 2.08557 R7 2.85780 0.00000 0.00000 -0.00001 -0.00001 2.85779 R8 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R9 2.07185 0.00000 0.00000 -0.00002 -0.00002 2.07183 R10 2.53859 -0.00004 0.00000 -0.00008 -0.00008 2.53851 R11 2.05582 0.00000 0.00000 -0.00001 -0.00001 2.05581 R12 2.77259 0.00001 0.00000 0.00005 0.00005 2.77264 R13 2.05556 0.00000 0.00000 0.00001 0.00001 2.05557 R14 2.05558 0.00000 0.00000 -0.00001 -0.00001 2.05557 A1 2.10147 0.00000 0.00000 0.00003 0.00003 2.10151 A2 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A3 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A4 1.95322 -0.00001 0.00000 -0.00005 -0.00005 1.95317 A5 1.93496 0.00000 0.00000 -0.00006 -0.00006 1.93489 A6 1.89239 0.00000 0.00000 0.00007 0.00007 1.89247 A7 1.91904 0.00000 0.00000 -0.00015 -0.00015 1.91889 A8 1.91152 0.00001 0.00000 0.00021 0.00021 1.91173 A9 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A10 1.95310 0.00001 0.00000 0.00007 0.00007 1.95317 A11 1.91193 -0.00001 0.00000 -0.00019 -0.00019 1.91174 A12 1.91885 0.00000 0.00000 0.00005 0.00005 1.91890 A13 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A14 1.93484 0.00000 0.00000 0.00005 0.00005 1.93489 A15 1.84947 0.00000 0.00000 0.00004 0.00004 1.84951 A16 2.10158 -0.00001 0.00000 -0.00007 -0.00007 2.10151 A17 2.07105 0.00001 0.00000 0.00006 0.00006 2.07111 A18 2.10846 0.00000 0.00000 0.00003 0.00003 2.10848 A19 2.10685 0.00001 0.00000 0.00004 0.00004 2.10689 A20 2.10698 0.00001 0.00000 0.00011 0.00011 2.10709 A21 2.06918 -0.00002 0.00000 -0.00015 -0.00015 2.06903 A22 2.10690 0.00000 0.00000 -0.00002 -0.00002 2.10689 A23 2.10704 0.00001 0.00000 0.00005 0.00005 2.10709 A24 2.06907 0.00000 0.00000 -0.00004 -0.00004 2.06903 D1 0.52501 0.00000 0.00000 -0.00014 -0.00014 0.52487 D2 2.67452 -0.00001 0.00000 -0.00041 -0.00041 2.67411 D3 -1.58523 -0.00001 0.00000 -0.00042 -0.00042 -1.58565 D4 -2.68550 0.00000 0.00000 -0.00005 -0.00005 -2.68555 D5 -0.53599 0.00000 0.00000 -0.00032 -0.00032 -0.53631 D6 1.48744 -0.00001 0.00000 -0.00033 -0.00033 1.48712 D7 -0.03391 0.00000 0.00000 0.00014 0.00014 -0.03377 D8 3.08729 0.00000 0.00000 -0.00001 -0.00001 3.08728 D9 -3.10510 -0.00001 0.00000 0.00005 0.00005 -3.10505 D10 0.01610 -0.00001 0.00000 -0.00010 -0.00010 0.01601 D11 -0.73649 0.00000 0.00000 0.00001 0.00001 -0.73648 D12 1.36295 0.00000 0.00000 -0.00011 -0.00011 1.36284 D13 -2.89459 0.00000 0.00000 -0.00014 -0.00014 -2.89474 D14 -2.89498 0.00000 0.00000 0.00023 0.00023 -2.89474 D15 -0.79554 0.00000 0.00000 0.00012 0.00012 -0.79542 D16 1.23011 0.00000 0.00000 0.00008 0.00008 1.23019 D17 1.36262 0.00000 0.00000 0.00021 0.00021 1.36283 D18 -2.82112 0.00000 0.00000 0.00009 0.00009 -2.82103 D19 -0.79548 0.00000 0.00000 0.00006 0.00006 -0.79542 D20 0.52480 0.00000 0.00000 0.00006 0.00006 0.52486 D21 -2.68576 0.00000 0.00000 0.00020 0.00020 -2.68555 D22 -1.58593 0.00000 0.00000 0.00026 0.00026 -1.58567 D23 1.48669 0.00001 0.00000 0.00041 0.00041 1.48710 D24 2.67388 0.00000 0.00000 0.00021 0.00021 2.67409 D25 -0.53668 0.00000 0.00000 0.00035 0.00035 -0.53632 D26 -0.03375 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D27 3.08723 0.00000 0.00000 0.00006 0.00006 3.08729 D28 -3.10488 0.00000 0.00000 -0.00016 -0.00016 -3.10504 D29 0.01610 0.00000 0.00000 -0.00009 -0.00009 0.01601 D30 -0.24056 0.00000 0.00000 -0.00009 -0.00009 -0.24065 D31 2.92099 0.00000 0.00000 0.00006 0.00006 2.92104 D32 2.92121 0.00000 0.00000 -0.00016 -0.00016 2.92105 D33 -0.20043 0.00000 0.00000 -0.00002 -0.00002 -0.20045 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000415 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-1.500111D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5396 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0964 -DE/DX = 0.0 ! ! R6 R(2,13) 1.1036 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1036 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3434 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0879 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4672 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4056 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6674 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.8071 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9113 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.8649 -DE/DX = 0.0 ! ! A6 A(1,2,13) 108.4261 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.953 -DE/DX = 0.0 ! ! A8 A(3,2,13) 109.5221 -DE/DX = 0.0 ! ! A9 A(8,2,13) 105.9699 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9041 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.5453 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.9418 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.432 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.8582 -DE/DX = 0.0 ! ! A15 A(9,3,14) 105.967 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.4118 -DE/DX = 0.0 ! ! A17 A(3,4,10) 118.6625 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.8057 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7134 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.7212 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.5552 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7166 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.7245 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.5488 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.0808 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 153.2385 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -90.8271 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -153.8677 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -30.71 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 85.2243 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.943 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 176.8888 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -177.9092 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.9227 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -42.1979 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 78.091 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -165.848 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -165.8699 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -45.581 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 70.48 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 78.0726 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) -161.6385 -DE/DX = 0.0 ! ! D19 D(13,2,3,14) -45.5776 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 30.069 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -153.8825 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -90.8673 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 85.1812 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 153.2021 -DE/DX = 0.0 ! ! D25 D(14,3,4,10) -30.7493 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -1.9335 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 176.8854 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -177.8966 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.9224 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -13.783 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 167.3602 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 167.3729 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -11.4839 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RB3LYP|6-31G(d)|C6H8|CJC415|07-Mar -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-0.0990180341,1.4308587772,-0.0736 222113|C,1.2124896121,0.7443938435,0.2357746304|C,1.1913090404,-0.7421 737,-0.1644152528|C,-0.11437541,-1.408130879,0.2079977825|C,-1.2550646 593,-0.6992131954,0.2378594572|C,-1.2507087172,0.7398365768,-0.0480776 092|H,-0.0969994769,2.504004126,-0.2520585715|H,2.0465873411,1.2537610 371,-0.2610855616|H,1.3305204786,-0.8328456896,-1.2554875638|H,-0.1205 241815,-2.4812919192,0.3863299182|H,-2.2045490207,-1.1831588268,0.4557 794736|H,-2.2019699339,1.2385180935,-0.220265422|H,1.4050726516,0.8320 275733,1.318944315|H,2.0401546296,-1.2645205975,0.2923703052||Version= 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5525,-0.00028753,0.00045994,0.00038464,-0.00023036,-0.00038578,-0.0000 0260,0.00001320,-0.00000811,0.00071477,0.00022125,0.00112445,0.0933428 3,-0.05638088,0.10229089||0.00000453,0.00001661,-0.00000504,-0.0000001 8,-0.00001471,-0.00001642,0.00000013,0.00001616,0.00000303,0.00002868, -0.00000492,0.00001136,-0.00005328,0.00003723,0.00000011,-0.00000055,- 0.00002341,0.00001062,-0.00000111,-0.00000272,0.00000009,0.00000914,0. 00000880,0.00000013,0.00000452,-0.00001023,-0.00000415,0.00000182,-0.0 0000438,-0.00000100,0.00000676,-0.00001027,0.00000110,0.00000051,0.000 00309,-0.00000498,-0.00000419,-0.00000957,0.00000041,0.00000323,-0.000 00168,0.00000474|||@ A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 2 minutes 3.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 13:45:57 2018.