Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10560. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\cyclohexadien e min b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------------ cyclohexadiene min b3lyp ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.13352 1.42105 -0.00011 C 1.21786 0.77151 0.00027 C 1.21786 -0.77151 -0.0002 C -0.13352 -1.42105 0.00003 C -1.28353 -0.73097 0.00013 C -1.28353 0.73097 -0.00008 H -2.25365 -1.22319 0.00032 H -2.25365 1.22319 -0.00025 H -0.11664 -2.50972 0.00005 H -0.11664 2.50972 -0.00035 H 1.78234 1.13521 0.88496 H 1.78309 1.13573 -0.88384 H 1.78304 -1.13573 0.88383 H 1.78238 -1.13521 -0.88498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4994 estimate D2E/DX2 ! ! R2 R(1,6) 1.3412 estimate D2E/DX2 ! ! R3 R(1,10) 1.0888 estimate D2E/DX2 ! ! R4 R(2,3) 1.543 estimate D2E/DX2 ! ! R5 R(2,11) 1.1107 estimate D2E/DX2 ! ! R6 R(2,12) 1.1108 estimate D2E/DX2 ! ! R7 R(3,4) 1.4994 estimate D2E/DX2 ! ! R8 R(3,13) 1.1107 estimate D2E/DX2 ! ! R9 R(3,14) 1.1108 estimate D2E/DX2 ! ! R10 R(4,5) 1.3412 estimate D2E/DX2 ! ! R11 R(4,9) 1.0888 estimate D2E/DX2 ! ! R12 R(5,6) 1.4619 estimate D2E/DX2 ! ! R13 R(5,7) 1.0878 estimate D2E/DX2 ! ! R14 R(6,8) 1.0878 estimate D2E/DX2 ! ! A1 A(2,1,6) 123.3619 estimate D2E/DX2 ! ! A2 A(2,1,10) 114.7829 estimate D2E/DX2 ! ! A3 A(6,1,10) 121.8552 estimate D2E/DX2 ! ! A4 A(1,2,3) 115.6714 estimate D2E/DX2 ! ! A5 A(1,2,11) 108.4458 estimate D2E/DX2 ! ! A6 A(1,2,12) 108.4441 estimate D2E/DX2 ! ! A7 A(3,2,11) 109.1295 estimate D2E/DX2 ! ! A8 A(3,2,12) 109.1268 estimate D2E/DX2 ! ! A9 A(11,2,12) 105.5461 estimate D2E/DX2 ! ! A10 A(2,3,4) 115.6714 estimate D2E/DX2 ! ! A11 A(2,3,13) 109.1284 estimate D2E/DX2 ! ! A12 A(2,3,14) 109.1278 estimate D2E/DX2 ! ! A13 A(4,3,13) 108.4488 estimate D2E/DX2 ! ! A14 A(4,3,14) 108.4412 estimate D2E/DX2 ! ! A15 A(13,3,14) 105.546 estimate D2E/DX2 ! ! A16 A(3,4,5) 123.3619 estimate D2E/DX2 ! ! A17 A(3,4,9) 114.783 estimate D2E/DX2 ! ! A18 A(5,4,9) 121.8551 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.9666 estimate D2E/DX2 ! ! A20 A(4,5,7) 122.1308 estimate D2E/DX2 ! ! A21 A(6,5,7) 116.9026 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.9667 estimate D2E/DX2 ! ! A23 A(1,6,8) 122.1309 estimate D2E/DX2 ! ! A24 A(5,6,8) 116.9024 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0374 estimate D2E/DX2 ! ! D2 D(6,1,2,11) -122.8919 estimate D2E/DX2 ! ! D3 D(6,1,2,12) 122.9618 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -179.9664 estimate D2E/DX2 ! ! D5 D(10,1,2,11) 57.1043 estimate D2E/DX2 ! ! D6 D(10,1,2,12) -57.042 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.0092 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 179.9929 estimate D2E/DX2 ! ! D9 D(10,1,6,5) 179.9948 estimate D2E/DX2 ! ! D10 D(10,1,6,8) -0.003 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -0.0426 estimate D2E/DX2 ! ! D12 D(1,2,3,13) -122.6133 estimate D2E/DX2 ! ! D13 D(1,2,3,14) 122.5178 estimate D2E/DX2 ! ! D14 D(11,2,3,4) 122.5251 estimate D2E/DX2 ! ! D15 D(11,2,3,13) -0.0457 estimate D2E/DX2 ! ! D16 D(11,2,3,14) -114.9146 estimate D2E/DX2 ! ! D17 D(12,2,3,4) -122.6059 estimate D2E/DX2 ! ! D18 D(12,2,3,13) 114.8233 estimate D2E/DX2 ! ! D19 D(12,2,3,14) -0.0456 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 0.024 estimate D2E/DX2 ! ! D21 D(2,3,4,9) -179.9791 estimate D2E/DX2 ! ! D22 D(13,3,4,5) 122.9543 estimate D2E/DX2 ! ! D23 D(13,3,4,9) -57.0489 estimate D2E/DX2 ! ! D24 D(14,3,4,5) -122.8995 estimate D2E/DX2 ! ! D25 D(14,3,4,9) 57.0973 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 0.0048 estimate D2E/DX2 ! ! D27 D(3,4,5,7) -179.9983 estimate D2E/DX2 ! ! D28 D(9,4,5,6) -179.9918 estimate D2E/DX2 ! ! D29 D(9,4,5,7) 0.0051 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -0.0137 estimate D2E/DX2 ! ! D31 D(4,5,6,8) 179.9843 estimate D2E/DX2 ! ! D32 D(7,5,6,1) 179.9892 estimate D2E/DX2 ! ! D33 D(7,5,6,8) -0.0128 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 -0.133521 1.421053 -0.000110 2 6 0 1.217862 0.771508 0.000273 3 6 0 1.217862 -0.771507 -0.000196 4 6 0 -0.133519 -1.421053 0.000030 5 6 0 -1.283532 -0.730967 0.000130 6 6 0 -1.283532 0.730966 -0.000083 7 1 0 -2.253647 -1.223189 0.000322 8 1 0 -2.253648 1.223186 -0.000251 9 1 0 -0.116636 -2.509722 0.000054 10 1 0 -0.116638 2.509722 -0.000351 11 1 0 1.782336 1.135210 0.884964 12 1 0 1.783087 1.135730 -0.883843 13 1 0 1.783043 -1.135725 0.883825 14 1 0 1.782383 -1.135212 -0.884981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499381 0.000000 3 C 2.575569 1.543015 0.000000 4 C 2.842106 2.575569 1.499380 0.000000 5 C 2.440024 2.917945 2.501723 1.341174 0.000000 6 C 1.341173 2.501723 2.917944 2.440024 1.461933 7 H 3.389240 4.003772 3.500770 2.129341 1.087844 8 H 2.129340 3.500771 4.003771 3.389240 2.181706 9 H 3.930811 3.542225 2.191410 1.088800 2.127349 10 H 1.088800 2.191410 3.542224 3.930811 3.444373 11 H 2.129688 1.110670 2.176628 3.314829 3.696633 12 H 2.129737 1.110765 2.176664 3.315381 3.697312 13 H 3.315369 2.176610 1.110665 2.129722 3.216928 14 H 3.314842 2.176681 1.110770 2.129702 3.216624 6 7 8 9 10 6 C 0.000000 7 H 2.181707 0.000000 8 H 1.087844 2.446375 0.000000 9 H 3.444373 2.494390 4.301328 0.000000 10 H 2.127349 4.301329 2.494391 5.019444 0.000000 11 H 3.216562 4.757499 4.132858 4.204128 2.505827 12 H 3.216989 4.758305 4.133233 4.204705 2.505467 13 H 3.697257 4.133170 4.758248 2.505534 4.204740 14 H 3.696688 4.132921 4.757556 2.505761 4.204093 11 12 13 14 11 H 0.000000 12 H 1.768807 0.000000 13 H 2.270935 2.878221 0.000000 14 H 2.878806 2.270942 1.768806 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 0.133521 1.421053 0.000110 2 6 0 -1.217862 0.771508 -0.000273 3 6 0 -1.217862 -0.771507 0.000196 4 6 0 0.133519 -1.421053 -0.000030 5 6 0 1.283532 -0.730967 -0.000130 6 6 0 1.283532 0.730966 0.000083 7 1 0 2.253647 -1.223189 -0.000322 8 1 0 2.253648 1.223186 0.000251 9 1 0 0.116637 -2.509722 -0.000054 10 1 0 0.116637 2.509722 0.000351 11 1 0 -1.782336 1.135210 -0.884964 12 1 0 -1.783087 1.135730 0.883843 13 1 0 -1.783043 -1.135725 -0.883825 14 1 0 -1.782383 -1.135212 0.884981 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0722167 4.9682040 2.5909821 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.252317569930 2.685401042280 0.000207998720 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 0.252317569930 2.685401042280 0.000207998720 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 0.252317569930 2.685401042280 0.000207998720 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.252317569930 2.685401042280 0.000207998720 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.301425947911 1.457938355351 -0.000515766389 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 -2.301425947911 1.457938355351 -0.000515766389 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 -2.301425947911 1.457938355351 -0.000515766389 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.301425947911 1.457938355351 -0.000515766389 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.301425347386 -1.457937413584 0.000370515167 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 -2.301425347386 -1.457937413584 0.000370515167 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 -2.301425347386 -1.457937413584 0.000370515167 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.301425347386 -1.457937413584 0.000370515167 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.252314896596 -2.685400938351 -0.000056562939 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 0.252314896596 -2.685400938351 -0.000056562939 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 0.252314896596 -2.685400938351 -0.000056562939 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.252314896596 -2.685400938351 -0.000056562939 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.425524247280 -1.381326942639 -0.000245535552 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 2.425524247280 -1.381326942639 -0.000245535552 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 2.425524247280 -1.381326942639 -0.000245535552 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.425524247280 -1.381326942639 -0.000245535552 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.425523678310 1.381326051988 0.000156976114 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 2.425523678310 1.381326051988 0.000156976114 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 2.425523678310 1.381326051988 0.000156976114 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.425523678310 1.381326051988 0.000156976114 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.258776106252 -2.311491341662 -0.000608362970 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 4.258776106252 -2.311491341662 -0.000608362970 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 4.258777043874 2.311487426677 0.000474450104 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 4.258777043874 2.311487426677 0.000474450104 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.220411073993 -4.742687204284 -0.000101916366 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 0.220411073993 -4.742687204284 -0.000101916366 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.220412899929 4.742687295072 0.000663422718 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 0.220412899929 4.742687295072 0.000663422718 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.368127358595 2.145235309646 -1.672339468618 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 -3.368127358595 2.145235309646 -1.672339468618 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -3.369546543123 2.146217966943 1.670221343313 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 -3.369546543123 2.146217966943 1.670221343313 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.369462511146 -2.146209906214 -1.670187070553 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.369462511146 -2.146209906214 -1.670187070553 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.368215292098 -2.145240476451 1.672371851652 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 -3.368215292098 -2.145240476451 1.672371851652 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 217.7416285432 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= 9.72D-04 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) = -233.414651844 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0101 ********************************************************************** 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 -- -10.18726 -10.18706 -10.18022 -10.18022 -10.17671 Alpha occ. eigenvalues -- -10.17639 -0.82839 -0.73702 -0.73611 -0.61345 Alpha occ. eigenvalues -- -0.58555 -0.49855 -0.46647 -0.45188 -0.42137 Alpha occ. eigenvalues -- -0.40733 -0.38150 -0.36058 -0.32739 -0.31546 Alpha occ. eigenvalues -- -0.30255 -0.19968 Alpha virt. eigenvalues -- -0.01666 0.08818 0.10740 0.12552 0.12819 Alpha virt. eigenvalues -- 0.14602 0.16951 0.17171 0.19619 0.22988 Alpha virt. eigenvalues -- 0.23836 0.25383 0.27457 0.34757 0.45779 Alpha virt. eigenvalues -- 0.48647 0.52140 0.54061 0.54140 0.58370 Alpha virt. eigenvalues -- 0.59353 0.61490 0.63675 0.63746 0.64427 Alpha virt. eigenvalues -- 0.66770 0.68817 0.70409 0.70970 0.77011 Alpha virt. eigenvalues -- 0.83929 0.85191 0.85850 0.87688 0.87868 Alpha virt. eigenvalues -- 0.91415 0.91918 0.93713 0.93977 0.94542 Alpha virt. eigenvalues -- 0.97263 1.06362 1.12695 1.18853 1.20871 Alpha virt. eigenvalues -- 1.27109 1.33537 1.46678 1.48198 1.50697 Alpha virt. eigenvalues -- 1.51574 1.69787 1.71478 1.83459 1.84280 Alpha virt. eigenvalues -- 1.89280 1.89694 1.90813 1.99864 2.00996 Alpha virt. eigenvalues -- 2.02182 2.12399 2.16203 2.19615 2.21952 Alpha virt. eigenvalues -- 2.23204 2.33598 2.35573 2.43099 2.49052 Alpha virt. eigenvalues -- 2.55433 2.59669 2.64336 2.66750 2.69595 Alpha virt. eigenvalues -- 2.73216 2.98687 3.23273 4.08393 4.16663 Alpha virt. eigenvalues -- 4.17504 4.34744 4.40411 4.67653 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18726 -10.18706 -10.18022 -10.18022 -10.17671 1 1 C 1S 0.01283 -0.01321 -0.68779 0.70673 -0.08351 2 2S 0.00040 -0.00026 -0.03448 0.03511 -0.00463 3 2PX 0.00016 -0.00008 0.00015 -0.00010 -0.00021 4 2PY 0.00016 -0.00005 0.00015 -0.00006 0.00021 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00293 -0.00726 0.01353 -0.01021 0.00471 7 3PX -0.00181 0.00178 -0.00002 0.00016 0.00117 8 3PY -0.00124 0.00353 -0.00344 0.00126 -0.00150 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00041 0.00041 0.00635 -0.00652 0.00058 11 4YY -0.00021 0.00026 0.00642 -0.00664 0.00066 12 4ZZ -0.00029 0.00030 0.00652 -0.00685 0.00067 13 4XY -0.00010 0.00009 0.00010 -0.00012 0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.70199 -0.70220 0.01327 -0.01315 0.00125 17 2S 0.03520 -0.03605 0.00102 -0.00084 0.00001 18 2PX 0.00003 -0.00001 0.00015 -0.00021 -0.00004 19 2PY 0.00006 0.00006 0.00007 0.00000 -0.00001 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01050 0.02135 -0.00578 0.00255 -0.00043 22 3PX -0.00073 0.00225 -0.00263 0.00137 -0.00026 23 3PY -0.00121 -0.00284 0.00087 0.00020 0.00008 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00645 0.00621 0.00014 -0.00013 0.00003 26 4YY -0.00668 0.00598 0.00006 -0.00004 0.00001 27 4ZZ -0.00635 0.00605 -0.00003 0.00003 -0.00005 28 4XY -0.00001 -0.00005 0.00017 -0.00016 0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.70194 0.70226 -0.01364 -0.01276 0.00125 32 2S 0.03519 0.03605 -0.00104 -0.00081 0.00001 33 2PX 0.00003 0.00001 -0.00015 -0.00020 -0.00004 34 2PY -0.00006 0.00006 0.00007 0.00000 0.00001 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.01050 -0.02135 0.00585 0.00238 -0.00043 37 3PX -0.00073 -0.00225 0.00267 0.00130 -0.00027 38 3PY 0.00121 -0.00284 0.00087 -0.00022 -0.00008 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00645 -0.00621 -0.00014 -0.00012 0.00003 41 4YY -0.00668 -0.00598 -0.00006 -0.00004 0.00001 42 4ZZ -0.00635 -0.00605 0.00003 0.00002 -0.00005 43 4XY 0.00001 -0.00005 0.00018 0.00015 -0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.01283 0.01321 0.70759 0.68691 -0.08353 47 2S 0.00040 0.00026 0.03546 0.03411 -0.00463 48 2PX 0.00016 0.00008 -0.00016 -0.00010 -0.00021 49 2PY -0.00016 -0.00005 0.00015 0.00006 -0.00021 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00293 0.00726 -0.01382 -0.00982 0.00472 52 3PX -0.00181 -0.00178 0.00003 0.00016 0.00117 53 3PY 0.00124 0.00353 -0.00348 -0.00116 0.00150 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00041 -0.00041 -0.00653 -0.00633 0.00058 56 4YY -0.00021 -0.00026 -0.00660 -0.00646 0.00066 57 4ZZ -0.00029 -0.00030 -0.00671 -0.00666 0.00067 58 4XY 0.00010 0.00009 0.00010 0.00012 -0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00026 0.00067 0.07720 0.08207 0.69706 62 2S -0.00011 0.00026 0.00331 0.00360 0.03462 63 2PX 0.00011 0.00002 0.00025 0.00026 -0.00008 64 2PY -0.00001 0.00004 0.00018 0.00005 -0.00007 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00031 -0.00456 0.00613 0.00228 -0.00807 67 3PX -0.00007 0.00233 -0.00366 -0.00144 0.00120 68 3PY -0.00035 -0.00198 0.00045 -0.00026 0.00068 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00001 0.00004 -0.00091 -0.00095 -0.00656 71 4YY 0.00002 0.00002 -0.00094 -0.00097 -0.00686 72 4ZZ -0.00009 0.00007 -0.00089 -0.00093 -0.00683 73 4XY 0.00004 0.00001 -0.00002 -0.00006 0.00006 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00026 -0.00067 -0.07484 0.08423 0.69682 77 2S -0.00011 -0.00026 -0.00320 0.00370 0.03461 78 2PX 0.00011 -0.00002 -0.00024 0.00027 -0.00008 79 2PY 0.00001 0.00004 0.00018 -0.00006 0.00008 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00031 0.00456 -0.00606 0.00245 -0.00806 82 3PX -0.00007 -0.00233 0.00361 -0.00154 0.00120 83 3PY 0.00035 -0.00198 0.00046 0.00025 -0.00068 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00001 -0.00004 0.00088 -0.00097 -0.00656 86 4YY 0.00002 -0.00002 0.00091 -0.00100 -0.00686 87 4ZZ -0.00009 -0.00007 0.00087 -0.00096 -0.00683 88 4XY -0.00004 0.00001 -0.00001 0.00006 -0.00006 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 -0.00003 -0.00010 0.00003 -0.00004 -0.00031 92 2S 0.00007 -0.00069 0.00081 0.00043 0.00117 93 8 H 1S -0.00003 0.00010 -0.00004 -0.00004 -0.00031 94 2S 0.00007 0.00069 -0.00079 0.00045 0.00117 95 9 H 1S -0.00006 0.00002 -0.00033 -0.00026 0.00002 96 2S 0.00041 0.00063 0.00065 0.00122 0.00016 97 10 H 1S -0.00006 -0.00002 0.00032 -0.00027 0.00002 98 2S 0.00041 -0.00063 -0.00062 0.00123 0.00016 99 11 H 1S -0.00007 -0.00029 0.00019 -0.00008 0.00002 100 2S 0.00190 -0.00200 -0.00042 0.00024 -0.00003 101 12 H 1S -0.00007 -0.00029 0.00019 -0.00008 0.00002 102 2S 0.00189 -0.00200 -0.00042 0.00024 -0.00003 103 13 H 1S -0.00007 0.00029 -0.00019 -0.00008 0.00002 104 2S 0.00189 0.00200 0.00043 0.00023 -0.00003 105 14 H 1S -0.00007 0.00029 -0.00019 -0.00008 0.00002 106 2S 0.00189 0.00200 0.00043 0.00023 -0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -10.17639 -0.82839 -0.73702 -0.73611 -0.61345 1 1 C 1S -0.07646 -0.09373 0.01445 0.12670 0.01784 2 2S -0.00437 0.17850 -0.02783 -0.24690 -0.03549 3 2PX -0.00013 0.00791 -0.11169 -0.01214 -0.18189 4 2PY 0.00017 -0.05250 0.01370 0.01812 0.01181 5 2PZ 0.00000 -0.00001 -0.00001 0.00001 -0.00003 6 3S 0.00916 0.11577 -0.02580 -0.19465 -0.04445 7 3PX 0.00117 -0.00281 -0.02066 0.00246 -0.04452 8 3PY -0.00388 -0.00323 0.00696 -0.00357 0.00565 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 10 4XX 0.00039 0.00356 0.00258 -0.00321 0.00271 11 4YY 0.00050 0.00196 -0.00028 -0.00069 -0.00019 12 4ZZ 0.00058 -0.01025 0.00160 0.01243 0.00150 13 4XY 0.00004 -0.00082 0.00951 0.00127 0.00824 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00090 -0.08921 -0.11018 0.06650 -0.09820 17 2S 0.00033 0.16692 0.21342 -0.12806 0.19865 18 2PX -0.00006 0.03724 -0.02439 -0.04542 -0.01873 19 2PY -0.00002 -0.01944 -0.03959 -0.06680 0.10268 20 2PZ 0.00000 0.00001 0.00000 0.00000 -0.00005 21 3S -0.00404 0.13020 0.18288 -0.11280 0.19214 22 3PX -0.00143 0.00579 -0.01033 -0.00606 -0.01426 23 3PY 0.00101 -0.00351 -0.00609 -0.01584 0.04164 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 25 4XX 0.00008 0.00181 -0.00579 -0.00610 -0.00098 26 4YY 0.00005 0.00172 0.00400 0.00715 -0.01077 27 4ZZ 0.00007 -0.00341 0.00017 0.00045 0.00522 28 4XY 0.00003 0.00065 -0.00124 -0.00419 -0.00199 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00090 -0.08921 -0.11020 -0.06647 0.09820 32 2S -0.00033 0.16692 0.21345 0.12801 -0.19865 33 2PX 0.00006 0.03724 -0.02438 0.04543 0.01873 34 2PY -0.00002 0.01944 0.03958 -0.06681 0.10268 35 2PZ 0.00000 -0.00002 -0.00002 0.00000 -0.00003 36 3S 0.00404 0.13020 0.18291 0.11276 -0.19214 37 3PX 0.00143 0.00579 -0.01033 0.00606 0.01426 38 3PY 0.00101 0.00351 0.00609 -0.01584 0.04164 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 40 4XX -0.00008 0.00181 -0.00579 0.00610 0.00098 41 4YY -0.00005 0.00172 0.00400 -0.00715 0.01077 42 4ZZ -0.00007 -0.00341 0.00017 -0.00045 -0.00522 43 4XY 0.00003 -0.00065 0.00124 -0.00419 -0.00199 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 46 4 C 1S 0.07643 -0.09373 0.01442 -0.12670 -0.01784 47 2S 0.00437 0.17850 -0.02778 0.24691 0.03549 48 2PX 0.00013 0.00791 -0.11169 0.01217 0.18189 49 2PY 0.00017 0.05250 -0.01369 0.01812 0.01181 50 2PZ 0.00000 0.00000 0.00001 0.00000 -0.00003 51 3S -0.00916 0.11577 -0.02576 0.19465 0.04445 52 3PX -0.00117 -0.00281 -0.02066 -0.00245 0.04452 53 3PY -0.00388 0.00323 -0.00696 -0.00357 0.00565 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 55 4XX -0.00039 0.00356 0.00258 0.00321 -0.00271 56 4YY -0.00050 0.00196 -0.00028 0.00069 0.00019 57 4ZZ -0.00058 -0.01025 0.00159 -0.01243 -0.00150 58 4XY 0.00004 0.00082 -0.00951 0.00127 0.00824 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.69791 -0.09449 0.10650 -0.06989 -0.08319 62 2S -0.03532 0.18026 -0.20800 0.13871 0.16901 63 2PX 0.00018 -0.05263 -0.00005 -0.06244 -0.01485 64 2PY -0.00031 0.02131 -0.04080 -0.08120 -0.10294 65 2PZ 0.00000 0.00001 -0.00001 0.00000 -0.00001 66 3S 0.01873 0.11819 -0.14839 0.09136 0.12621 67 3PX -0.00467 -0.00433 -0.01084 0.00986 0.02777 68 3PY 0.00336 0.00394 -0.00761 -0.01901 -0.03010 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 70 4XX 0.00627 0.00287 0.00101 0.00650 0.00398 71 4YY 0.00609 0.00303 -0.00538 -0.00701 -0.00782 72 4ZZ 0.00653 -0.01049 0.01085 -0.00637 -0.00686 73 4XY -0.00017 0.00051 0.00097 0.00499 -0.00004 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.69815 -0.09449 0.10652 0.06987 0.08319 77 2S 0.03533 0.18026 -0.20803 -0.13866 -0.16901 78 2PX -0.00018 -0.05263 -0.00004 0.06244 0.01485 79 2PY -0.00031 -0.02131 0.04079 -0.08121 -0.10294 80 2PZ 0.00000 -0.00001 0.00000 0.00000 -0.00002 81 3S -0.01873 0.11819 -0.14841 -0.09133 -0.12621 82 3PX 0.00467 -0.00433 -0.01084 -0.00986 -0.02777 83 3PY 0.00336 -0.00394 0.00761 -0.01901 -0.03010 84 3PZ 0.00000 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0.01360 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00011 0.00001 0.00049 0.00000 97 10 H 1S 0.00000 -0.00022 -0.00024 -0.00053 0.00000 98 2S 0.00022 -0.00303 -0.00234 -0.00758 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00012 0.00033 0.00002 -0.00026 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00012 0.00033 0.00002 -0.00026 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00001 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00001 0.00000 0.00000 81 82 83 84 85 81 3S 0.22192 82 3PX 0.00000 0.03849 83 3PY 0.00000 0.00000 0.05049 84 3PZ 0.00000 0.00000 0.00000 0.16295 85 4XX 0.00259 0.00000 0.00000 0.00000 0.00140 86 4YY -0.00153 0.00000 0.00000 0.00000 -0.00025 87 4ZZ -0.00698 0.00000 0.00000 0.00000 -0.00002 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 -0.00463 0.00064 -0.00303 0.00000 0.00000 92 2S -0.01826 0.00144 -0.01240 0.00000 0.00015 93 8 H 1S 0.04188 0.03178 0.00857 0.00000 0.00444 94 2S 0.03432 0.02507 0.00804 0.00000 0.00458 95 9 H 1S 0.00009 -0.00003 0.00027 0.00000 0.00000 96 2S 0.00156 -0.00018 0.00337 0.00000 -0.00001 97 10 H 1S -0.00320 -0.00058 -0.00090 0.00000 -0.00004 98 2S -0.01078 -0.00255 -0.00550 0.00000 -0.00073 99 11 H 1S 0.00000 -0.00007 0.00004 -0.00022 0.00000 100 2S 0.00005 0.00007 0.00024 -0.00196 -0.00003 101 12 H 1S 0.00000 -0.00007 0.00004 -0.00022 0.00000 102 2S 0.00005 0.00007 0.00024 -0.00195 -0.00003 103 13 H 1S 0.00002 0.00004 0.00001 0.00001 0.00000 104 2S 0.00052 0.00053 0.00014 0.00016 0.00000 105 14 H 1S 0.00002 0.00004 0.00001 0.00001 0.00000 106 2S 0.00052 0.00053 0.00014 0.00016 0.00000 86 87 88 89 90 86 4YY 0.00131 87 4ZZ 0.00009 0.00092 88 4XY 0.00000 0.00000 0.00135 89 4XZ 0.00000 0.00000 0.00000 0.00038 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 91 7 H 1S 0.00002 0.00000 0.00007 0.00000 0.00000 92 2S -0.00022 0.00008 0.00034 0.00000 0.00000 93 8 H 1S -0.00100 -0.00073 0.00300 0.00000 0.00000 94 2S -0.00178 -0.00083 0.00069 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 97 10 H 1S 0.00011 0.00000 0.00006 0.00000 0.00000 98 2S 0.00110 0.00009 0.00016 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21767 92 2S 0.11670 0.16831 93 8 H 1S -0.00001 -0.00089 0.21767 94 2S -0.00089 -0.00466 0.11670 0.16831 95 9 H 1S -0.00001 -0.00095 0.00000 0.00000 0.21700 96 2S -0.00109 -0.00600 0.00000 -0.00015 0.11512 97 10 H 1S 0.00000 0.00000 -0.00001 -0.00095 0.00000 98 2S 0.00000 -0.00015 -0.00109 -0.00600 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00001 0.00000 -0.00017 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00001 0.00000 -0.00017 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 -0.00017 0.00000 0.00001 -0.00031 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00000 -0.00017 0.00000 0.00001 -0.00031 96 97 98 99 100 96 2S 0.16256 97 10 H 1S 0.00000 0.21700 98 2S 0.00001 0.11512 0.16256 99 11 H 1S 0.00000 -0.00001 -0.00019 0.21408 100 2S -0.00014 -0.00031 -0.00026 0.11440 0.15903 101 12 H 1S 0.00000 -0.00001 -0.00019 -0.00043 -0.00758 102 2S -0.00014 -0.00031 -0.00027 -0.00758 -0.02426 103 13 H 1S -0.00019 0.00000 0.00000 -0.00006 -0.00208 104 2S -0.00027 0.00000 -0.00014 -0.00208 -0.00890 105 14 H 1S -0.00019 0.00000 0.00000 0.00000 0.00043 106 2S -0.00026 0.00000 -0.00014 0.00043 0.00397 101 102 103 104 105 101 12 H 1S 0.21408 102 2S 0.11441 0.15905 103 13 H 1S 0.00000 0.00043 0.21409 104 2S 0.00043 0.00396 0.11439 0.15902 105 14 H 1S -0.00006 -0.00208 -0.00043 -0.00758 0.21407 106 2S -0.00208 -0.00890 -0.00758 -0.02426 0.11441 106 106 2S 0.15906 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.70817 3 2PX 0.74978 4 2PY 0.73961 5 2PZ 0.56407 6 3S 0.52569 7 3PX 0.17242 8 3PY 0.22710 9 3PZ 0.42325 10 4XX 0.00095 11 4YY 0.01423 12 4ZZ -0.02445 13 4XY 0.00953 14 4XZ 0.00712 15 4YZ 0.00150 16 2 C 1S 1.99214 17 2S 0.67940 18 2PX 0.70758 19 2PY 0.69121 20 2PZ 0.71066 21 3S 0.59444 22 3PX 0.30490 23 3PY 0.26197 24 3PZ 0.33768 25 4XX -0.00157 26 4YY -0.00215 27 4ZZ 0.00458 28 4XY 0.00828 29 4XZ 0.01056 30 4YZ 0.00680 31 3 C 1S 1.99214 32 2S 0.67940 33 2PX 0.70758 34 2PY 0.69121 35 2PZ 0.71066 36 3S 0.59443 37 3PX 0.30490 38 3PY 0.26197 39 3PZ 0.33768 40 4XX -0.00157 41 4YY -0.00215 42 4ZZ 0.00458 43 4XY 0.00828 44 4XZ 0.01056 45 4YZ 0.00680 46 4 C 1S 1.99188 47 2S 0.70817 48 2PX 0.74978 49 2PY 0.73961 50 2PZ 0.56407 51 3S 0.52569 52 3PX 0.17242 53 3PY 0.22710 54 3PZ 0.42325 55 4XX 0.00095 56 4YY 0.01423 57 4ZZ -0.02445 58 4XY 0.00953 59 4XZ 0.00712 60 4YZ 0.00150 61 5 C 1S 1.99185 62 2S 0.70806 63 2PX 0.76185 64 2PY 0.73642 65 2PZ 0.57628 66 3S 0.50095 67 3PX 0.19890 68 3PY 0.19603 69 3PZ 0.43860 70 4XX 0.01145 71 4YY 0.00174 72 4ZZ -0.02430 73 4XY 0.01212 74 4XZ 0.00334 75 4YZ 0.00528 76 6 C 1S 1.99185 77 2S 0.70806 78 2PX 0.76185 79 2PY 0.73642 80 2PZ 0.57628 81 3S 0.50095 82 3PX 0.19890 83 3PY 0.19603 84 3PZ 0.43860 85 4XX 0.01145 86 4YY 0.00174 87 4ZZ -0.02430 88 4XY 0.01212 89 4XZ 0.00334 90 4YZ 0.00528 91 7 H 1S 0.53384 92 2S 0.34527 93 8 H 1S 0.53384 94 2S 0.34527 95 9 H 1S 0.53323 96 2S 0.34455 97 10 H 1S 0.53323 98 2S 0.34455 99 11 H 1S 0.52572 100 2S 0.32785 101 12 H 1S 0.52569 102 2S 0.32792 103 13 H 1S 0.52572 104 2S 0.32786 105 14 H 1S 0.52569 106 2S 0.32791 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898950 0.372941 -0.028209 -0.030844 -0.030302 0.676766 2 C 0.372941 5.056989 0.338835 -0.028209 -0.032914 -0.022864 3 C -0.028209 0.338835 5.056989 0.372942 -0.022864 -0.032914 4 C -0.030844 -0.028209 0.372942 4.898950 0.676766 -0.030302 5 C -0.030302 -0.032914 -0.022864 0.676766 4.828380 0.418280 6 C 0.676766 -0.022864 -0.032914 -0.030302 0.418280 4.828379 7 H 0.006530 -0.000127 0.006552 -0.050653 0.362340 -0.049924 8 H -0.050653 0.006552 -0.000127 0.006530 -0.049924 0.362340 9 H 0.000072 0.004691 -0.056663 0.360681 -0.036463 0.005687 10 H 0.360681 -0.056663 0.004691 0.000072 0.005687 -0.036463 11 H -0.034369 0.366102 -0.032475 0.001830 0.001466 -0.001671 12 H -0.034358 0.366095 -0.032468 0.001834 0.001463 -0.001658 13 H 0.001834 -0.032471 0.366109 -0.034354 -0.001660 0.001463 14 H 0.001830 -0.032473 0.366088 -0.034372 -0.001670 0.001466 7 8 9 10 11 12 1 C 0.006530 -0.050653 0.000072 0.360681 -0.034369 -0.034358 2 C -0.000127 0.006552 0.004691 -0.056663 0.366102 0.366095 3 C 0.006552 -0.000127 -0.056663 0.004691 -0.032475 -0.032468 4 C -0.050653 0.006530 0.360681 0.000072 0.001830 0.001834 5 C 0.362340 -0.049924 -0.036463 0.005687 0.001466 0.001463 6 C -0.049924 0.362340 0.005687 -0.036463 -0.001671 -0.001658 7 H 0.619383 -0.006464 -0.008049 -0.000159 0.000013 0.000013 8 H -0.006464 0.619383 -0.000159 -0.008049 -0.000172 -0.000172 9 H -0.008049 -0.000159 0.609808 0.000009 -0.000147 -0.000147 10 H -0.000159 -0.008049 0.000009 0.609808 -0.000769 -0.000778 11 H 0.000013 -0.000172 -0.000147 -0.000769 0.601903 -0.039856 12 H 0.000013 -0.000172 -0.000147 -0.000778 -0.039856 0.601937 13 H -0.000172 0.000013 -0.000778 -0.000147 -0.013122 0.004828 14 H -0.000172 0.000013 -0.000769 -0.000147 0.004834 -0.013126 13 14 1 C 0.001834 0.001830 2 C -0.032471 -0.032473 3 C 0.366109 0.366088 4 C -0.034354 -0.034372 5 C -0.001660 -0.001670 6 C 0.001463 0.001466 7 H -0.000172 -0.000172 8 H 0.000013 0.000013 9 H -0.000778 -0.000769 10 H -0.000147 -0.000147 11 H -0.013122 0.004834 12 H 0.004828 -0.013126 13 H 0.601890 -0.039856 14 H -0.039856 0.601951 Mulliken charges: 1 1 C -0.110871 2 C -0.306487 3 C -0.306487 4 C -0.110871 5 C -0.118586 6 C -0.118586 7 H 0.120890 8 H 0.120890 9 H 0.122227 10 H 0.122227 11 H 0.146434 12 H 0.146393 13 H 0.146423 14 H 0.146404 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011356 2 C -0.013659 3 C -0.013660 4 C 0.011356 5 C 0.002303 6 C 0.002304 Electronic spatial extent (au): = 516.7474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5306 Y= 0.0000 Z= -0.0001 Tot= 0.5306 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1420 YY= -34.7917 ZZ= -38.4769 XY= 0.0000 XZ= 0.0002 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6615 YY= 1.0118 ZZ= -2.6733 XY= 0.0000 XZ= 0.0002 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9007 YYY= 0.0000 ZZZ= -0.0005 XYY= -0.3502 XXY= 0.0000 XXZ= -0.0010 XZZ= -3.8355 YZZ= 0.0000 YYZ= 0.0007 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.5790 YYYY= -304.9045 ZZZZ= -53.5350 XXXY= 0.0000 XXXZ= 0.0012 YYYX= 0.0000 YYYZ= 0.0050 ZZZX= 0.0009 ZZZY= -0.0027 XXYY= -106.9564 XXZZ= -64.0708 YYZZ= -66.4511 XXYZ= 0.0047 YYXZ= 0.0008 ZZXY= 0.0000 N-N= 2.177416285432D+02 E-N=-9.752816751412D+02 KE= 2.310804472049D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187256 15.881916 2 O -10.187064 15.888890 3 O -10.180221 15.879989 4 O -10.180218 15.878738 5 O -10.176715 15.877917 6 O -10.176386 15.886032 7 O -0.828392 1.428255 8 O -0.737019 1.476021 9 O -0.736105 1.565125 10 O -0.613452 1.443483 11 O -0.585548 1.398837 12 O -0.498551 0.936131 13 O -0.466469 1.320204 14 O -0.451884 0.876174 15 O -0.421373 1.387098 16 O -0.407326 1.220883 17 O -0.381499 1.213660 18 O -0.360579 1.026073 19 O -0.327387 1.385099 20 O -0.315459 1.357750 21 O -0.302547 1.012715 22 O -0.199681 1.199235 23 V -0.016659 1.254219 24 V 0.088180 0.899901 25 V 0.107398 1.480147 26 V 0.125521 0.914895 27 V 0.128194 0.890562 28 V 0.146020 0.986217 29 V 0.169514 1.300695 30 V 0.171711 1.308647 31 V 0.196194 1.184630 32 V 0.229880 1.069050 33 V 0.238362 1.429000 34 V 0.253831 1.395416 35 V 0.274570 1.697319 36 V 0.347567 1.441537 37 V 0.457786 2.140581 38 V 0.486465 1.512912 39 V 0.521402 1.898154 40 V 0.540611 1.794415 41 V 0.541397 1.939579 42 V 0.583704 2.164992 43 V 0.593526 2.013684 44 V 0.614896 2.086147 45 V 0.636748 2.067786 46 V 0.637462 1.878880 47 V 0.644274 2.388418 48 V 0.667704 2.176803 49 V 0.688166 2.490758 50 V 0.704086 1.991589 51 V 0.709700 2.293648 52 V 0.770111 2.538219 53 V 0.839291 2.520481 54 V 0.851912 2.694777 55 V 0.858499 2.682863 56 V 0.876879 2.665162 57 V 0.878684 2.621764 58 V 0.914153 2.502379 59 V 0.919177 2.516670 60 V 0.937126 2.547660 61 V 0.939766 1.920011 62 V 0.945419 2.676713 63 V 0.972632 2.594209 64 V 1.063620 2.233597 65 V 1.126949 2.235705 66 V 1.188532 2.324651 67 V 1.208710 2.238834 68 V 1.271088 2.392943 69 V 1.335374 2.381612 70 V 1.466779 2.615981 71 V 1.481977 2.517308 72 V 1.506966 2.648677 73 V 1.515741 2.703477 74 V 1.697874 2.900483 75 V 1.714775 3.056056 76 V 1.834587 2.950584 77 V 1.842805 3.107161 78 V 1.892796 3.090580 79 V 1.896942 3.233184 80 V 1.908126 3.324210 81 V 1.998643 3.211368 82 V 2.009958 3.496878 83 V 2.021822 3.519945 84 V 2.123985 3.601215 85 V 2.162027 3.394494 86 V 2.196148 3.486434 87 V 2.219520 3.582789 88 V 2.232041 3.423462 89 V 2.335977 3.578832 90 V 2.355731 3.693117 91 V 2.430989 3.806076 92 V 2.490519 3.871904 93 V 2.554334 4.228315 94 V 2.596686 3.862431 95 V 2.643358 4.218720 96 V 2.667505 4.658542 97 V 2.695945 4.173206 98 V 2.732159 4.444614 99 V 2.986871 4.851003 100 V 3.232728 5.026490 101 V 4.083930 10.157264 102 V 4.166628 10.204989 103 V 4.175042 10.206823 104 V 4.347435 10.161162 105 V 4.404111 10.283174 106 V 4.676526 10.527809 Total kinetic energy from orbitals= 2.310804472049D+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 -0.004540833 0.004997181 -0.000001826 2 6 0.010541683 0.005834139 -0.000042856 3 6 0.010542703 -0.005833935 -0.000062848 4 6 -0.004542637 -0.004996863 0.000013051 5 6 0.001236188 -0.002624846 0.000002139 6 6 0.001234687 0.002624177 -0.000000521 7 1 0.001856139 -0.003016610 -0.000003143 8 1 0.001856135 0.003016776 -0.000001977 9 1 -0.003629926 -0.000226554 0.000002553 10 1 -0.003630035 0.000226531 0.000003006 11 1 -0.002716967 0.000098663 -0.006757562 12 1 -0.002744959 0.000075533 0.006806566 13 1 -0.002721671 -0.000093919 -0.006760345 14 1 -0.002740508 -0.000080274 0.006803763 ------------------------------------------------------------------- Cartesian Forces: Max 0.010542703 RMS 0.003975454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010990801 RMS 0.002911356 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 --- 0.00445 0.01279 0.01468 0.01679 0.02034 Eigenvalues --- 0.02042 0.02381 0.03478 0.03527 0.05372 Eigenvalues --- 0.05660 0.09919 0.09928 0.10065 0.12544 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21971 Eigenvalues --- 0.21995 0.22000 0.27831 0.31390 0.32191 Eigenvalues --- 0.32519 0.32519 0.32529 0.32530 0.34952 Eigenvalues --- 0.34952 0.35063 0.35063 0.35951 0.54231 Eigenvalues --- 0.55980 RFO step: Lambda=-2.48937825D-03 EMin= 4.45153238D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02001306 RMS(Int)= 0.00018982 Iteration 2 RMS(Cart)= 0.00018235 RMS(Int)= 0.00002978 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83342 0.00674 0.00000 0.02057 0.02057 2.85399 R2 2.53445 -0.00253 0.00000 -0.00439 -0.00439 2.53006 R3 2.05753 0.00017 0.00000 0.00048 0.00048 2.05802 R4 2.91588 0.01099 0.00000 0.03846 0.03846 2.95433 R5 2.09886 -0.00673 0.00000 -0.02054 -0.02054 2.07833 R6 2.09904 -0.00679 0.00000 -0.02072 -0.02072 2.07832 R7 2.83342 0.00674 0.00000 0.02057 0.02057 2.85399 R8 2.09885 -0.00673 0.00000 -0.02055 -0.02055 2.07831 R9 2.09905 -0.00679 0.00000 -0.02071 -0.02071 2.07834 R10 2.53445 -0.00253 0.00000 -0.00439 -0.00439 2.53006 R11 2.05753 0.00017 0.00000 0.00048 0.00048 2.05802 R12 2.76265 0.00588 0.00000 0.01599 0.01599 2.77865 R13 2.05573 -0.00029 0.00000 -0.00082 -0.00082 2.05491 R14 2.05573 -0.00029 0.00000 -0.00082 -0.00082 2.05491 A1 2.15307 -0.00109 0.00000 -0.00612 -0.00612 2.14695 A2 2.00334 0.00428 0.00000 0.02606 0.02606 2.02940 A3 2.12677 -0.00319 0.00000 -0.01994 -0.01994 2.10683 A4 2.01885 -0.00093 0.00000 -0.00193 -0.00193 2.01691 A5 1.89274 -0.00056 0.00000 -0.00536 -0.00540 1.88734 A6 1.89271 -0.00055 0.00000 -0.00529 -0.00533 1.88738 A7 1.90467 0.00182 0.00000 0.01632 0.01631 1.92098 A8 1.90462 0.00182 0.00000 0.01635 0.01634 1.92096 A9 1.84213 -0.00172 0.00000 -0.02248 -0.02262 1.81951 A10 2.01885 -0.00093 0.00000 -0.00193 -0.00193 2.01691 A11 1.90465 0.00182 0.00000 0.01630 0.01629 1.92094 A12 1.90464 0.00182 0.00000 0.01637 0.01636 1.92100 A13 1.89279 -0.00056 0.00000 -0.00537 -0.00541 1.88738 A14 1.89266 -0.00055 0.00000 -0.00528 -0.00532 1.88734 A15 1.84212 -0.00172 0.00000 -0.02248 -0.02262 1.81951 A16 2.15307 -0.00109 0.00000 -0.00612 -0.00612 2.14695 A17 2.00334 0.00428 0.00000 0.02606 0.02606 2.02940 A18 2.12677 -0.00319 0.00000 -0.01994 -0.01994 2.10683 A19 2.11127 0.00202 0.00000 0.00805 0.00805 2.11932 A20 2.13158 -0.00464 0.00000 -0.02635 -0.02636 2.10523 A21 2.04033 0.00262 0.00000 0.01831 0.01830 2.05864 A22 2.11127 0.00202 0.00000 0.00804 0.00805 2.11932 A23 2.13159 -0.00464 0.00000 -0.02635 -0.02636 2.10523 A24 2.04033 0.00262 0.00000 0.01831 0.01831 2.05864 D1 0.00065 0.00000 0.00000 0.00005 0.00005 0.00071 D2 -2.14487 -0.00129 0.00000 -0.01583 -0.01578 -2.16065 D3 2.14609 0.00129 0.00000 0.01603 0.01599 2.16208 D4 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D5 0.99666 -0.00129 0.00000 -0.01589 -0.01584 0.98082 D6 -0.99557 0.00129 0.00000 0.01598 0.01593 -0.97964 D7 -0.00016 0.00000 0.00000 0.00009 0.00009 -0.00007 D8 3.14147 0.00000 0.00000 0.00002 0.00002 3.14149 D9 3.14150 0.00000 0.00000 0.00015 0.00015 -3.14154 D10 -0.00005 0.00000 0.00000 0.00008 0.00008 0.00003 D11 -0.00074 0.00000 0.00000 -0.00021 -0.00021 -0.00095 D12 -2.14001 -0.00003 0.00000 -0.00463 -0.00462 -2.14462 D13 2.13834 0.00004 0.00000 0.00438 0.00437 2.14271 D14 2.13847 0.00003 0.00000 0.00423 0.00422 2.14269 D15 -0.00080 0.00000 0.00000 -0.00018 -0.00018 -0.00098 D16 -2.00564 0.00007 0.00000 0.00882 0.00880 -1.99684 D17 -2.13988 -0.00004 0.00000 -0.00477 -0.00476 -2.14464 D18 2.00404 -0.00007 0.00000 -0.00919 -0.00917 1.99488 D19 -0.00080 0.00000 0.00000 -0.00018 -0.00018 -0.00098 D20 0.00042 0.00000 0.00000 0.00025 0.00025 0.00067 D21 -3.14123 0.00000 0.00000 0.00014 0.00014 -3.14109 D22 2.14596 0.00129 0.00000 0.01610 0.01605 2.16201 D23 -0.99569 0.00129 0.00000 0.01599 0.01595 -0.97975 D24 -2.14500 -0.00129 0.00000 -0.01576 -0.01572 -2.16072 D25 0.99654 -0.00129 0.00000 -0.01587 -0.01583 0.98071 D26 0.00008 0.00000 0.00000 -0.00011 -0.00011 -0.00003 D27 -3.14156 0.00000 0.00000 -0.00015 -0.00015 3.14147 D28 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D29 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00005 D30 -0.00024 0.00000 0.00000 -0.00007 -0.00007 -0.00031 D31 3.14132 0.00000 0.00000 -0.00001 -0.00001 3.14131 D32 3.14140 0.00000 0.00000 -0.00003 -0.00003 3.14137 D33 -0.00022 0.00000 0.00000 0.00003 0.00003 -0.00019 Item Value Threshold Converged? Maximum Force 0.010991 0.000450 NO RMS Force 0.002911 0.000300 NO Maximum Displacement 0.062374 0.001800 NO RMS Displacement 0.019984 0.001200 NO Predicted change in Energy=-1.260162D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136045 1.433310 -0.000145 2 6 0 1.226410 0.781683 0.000269 3 6 0 1.226410 -0.781682 -0.000300 4 6 0 -0.136044 -1.433310 0.000112 5 6 0 -1.278480 -0.735198 0.000161 6 6 0 -1.278481 0.735197 -0.000152 7 1 0 -2.239039 -1.244890 0.000353 8 1 0 -2.239041 1.244888 -0.000363 9 1 0 -0.149643 -2.522281 0.000214 10 1 0 -0.149645 2.522281 -0.000325 11 1 0 1.785938 1.158674 0.868815 12 1 0 1.786808 1.159286 -0.867446 13 1 0 1.786793 -1.159262 0.867426 14 1 0 1.785956 -1.158695 -0.868835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510265 0.000000 3 C 2.600476 1.563365 0.000000 4 C 2.866620 2.600476 1.510265 0.000000 5 C 2.451038 2.928379 2.505322 1.338851 0.000000 6 C 1.338851 2.505322 2.928379 2.451038 1.470396 7 H 3.405193 4.014516 3.496270 2.111420 1.087409 8 H 2.111420 3.496270 4.014515 3.405193 2.200777 9 H 3.955614 3.579064 2.218830 1.089056 2.113750 10 H 1.089056 2.218830 3.579064 3.955614 3.447527 11 H 2.127096 1.099803 2.198503 3.341712 3.705668 12 H 2.127126 1.099800 2.198487 3.342390 3.706455 13 H 3.342366 2.198467 1.099792 2.127119 3.213702 14 H 3.341737 2.198522 1.099811 2.127103 3.213296 6 7 8 9 10 6 C 0.000000 7 H 2.200777 0.000000 8 H 1.087410 2.489778 0.000000 9 H 3.447527 2.448939 4.307800 0.000000 10 H 2.113750 4.307801 2.448940 5.044562 0.000000 11 H 3.213269 4.767787 4.118660 4.248573 2.522164 12 H 3.213728 4.768709 4.119056 4.249307 2.521806 13 H 3.706423 4.119038 4.768682 2.521837 4.249299 14 H 3.705700 4.118678 4.767815 2.522133 4.248582 11 12 13 14 11 H 0.000000 12 H 1.736261 0.000000 13 H 2.317936 2.895763 0.000000 14 H 2.896485 2.317982 1.736261 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 0.138559 1.433310 0.000134 2 6 0 -1.223894 0.781681 -0.000280 3 6 0 -1.223892 -0.781684 0.000289 4 6 0 0.138563 -1.433310 -0.000123 5 6 0 1.280999 -0.735196 -0.000172 6 6 0 1.280996 0.735200 0.000141 7 1 0 2.241559 -1.244886 -0.000364 8 1 0 2.241555 1.244892 0.000351 9 1 0 0.152165 -2.522281 -0.000226 10 1 0 0.152157 2.522281 0.000314 11 1 0 -1.783424 1.158671 -0.868826 12 1 0 -1.784294 1.159282 0.867435 13 1 0 -1.784274 -1.159265 -0.867437 14 1 0 -1.783437 -1.158699 0.868824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9868470 4.9660552 2.5649500 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 216.9982854759 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= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\cyclohexadiene min b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000004 -0.000001 Ang= 0.00 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) = -233.415831530 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 0.000601529 -0.000253202 -0.000003071 2 6 0.000816614 -0.000338793 -0.000001300 3 6 0.000816991 0.000338812 -0.000004286 4 6 0.000601249 0.000253115 0.000000658 5 6 -0.000890743 0.002138341 -0.000003518 6 6 -0.000890951 -0.002138331 0.000002510 7 1 0.000134293 -0.000495501 0.000000888 8 1 0.000134360 0.000495525 -0.000000251 9 1 -0.000573131 0.000276162 0.000002660 10 1 -0.000573195 -0.000276162 -0.000000623 11 1 -0.000045225 -0.000814928 0.000221435 12 1 -0.000043218 -0.000816791 -0.000216038 13 1 -0.000040790 0.000814102 0.000219193 14 1 -0.000047785 0.000817651 -0.000218257 ------------------------------------------------------------------- Cartesian Forces: Max 0.002138341 RMS 0.000642654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002237368 RMS 0.000502381 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.18D-03 DEPred=-1.26D-03 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0454D-01 3.4486D-01 Trust test= 9.36D-01 RLast= 1.15D-01 DXMaxT set to 3.45D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.01282 0.01448 0.01654 0.02016 Eigenvalues --- 0.02033 0.02364 0.03431 0.03487 0.05293 Eigenvalues --- 0.05670 0.09993 0.10118 0.10656 0.12560 Eigenvalues --- 0.14597 0.16000 0.16000 0.16001 0.21924 Eigenvalues --- 0.22000 0.22152 0.29359 0.30955 0.31403 Eigenvalues --- 0.32519 0.32524 0.32529 0.32578 0.34952 Eigenvalues --- 0.34962 0.35063 0.35067 0.37547 0.54289 Eigenvalues --- 0.56209 RFO step: Lambda=-8.04582876D-05 EMin= 4.43887483D-03 Quartic linear search produced a step of -0.04656. Iteration 1 RMS(Cart)= 0.00402033 RMS(Int)= 0.00000794 Iteration 2 RMS(Cart)= 0.00000764 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85399 0.00054 -0.00096 0.00329 0.00233 2.85632 R2 2.53006 0.00051 0.00020 0.00045 0.00066 2.53072 R3 2.05802 -0.00027 -0.00002 -0.00070 -0.00072 2.05730 R4 2.95433 -0.00224 -0.00179 -0.00432 -0.00611 2.94822 R5 2.07833 -0.00013 0.00096 -0.00199 -0.00104 2.07729 R6 2.07832 -0.00013 0.00096 -0.00202 -0.00106 2.07726 R7 2.85399 0.00054 -0.00096 0.00329 0.00233 2.85632 R8 2.07831 -0.00013 0.00096 -0.00200 -0.00104 2.07727 R9 2.07834 -0.00013 0.00096 -0.00202 -0.00106 2.07728 R10 2.53006 0.00051 0.00020 0.00045 0.00066 2.53072 R11 2.05802 -0.00027 -0.00002 -0.00070 -0.00072 2.05730 R12 2.77865 -0.00191 -0.00074 -0.00383 -0.00458 2.77407 R13 2.05491 0.00011 0.00004 0.00024 0.00028 2.05519 R14 2.05491 0.00011 0.00004 0.00024 0.00028 2.05519 A1 2.14695 0.00061 0.00028 0.00242 0.00270 2.14966 A2 2.02940 0.00029 -0.00121 0.00414 0.00293 2.03233 A3 2.10683 -0.00090 0.00093 -0.00656 -0.00563 2.10120 A4 2.01691 -0.00024 0.00009 -0.00130 -0.00121 2.01570 A5 1.88734 0.00048 0.00025 0.00321 0.00345 1.89079 A6 1.88738 0.00048 0.00025 0.00323 0.00347 1.89085 A7 1.92098 -0.00050 -0.00076 -0.00389 -0.00464 1.91633 A8 1.92096 -0.00050 -0.00076 -0.00390 -0.00467 1.91629 A9 1.81951 0.00037 0.00105 0.00334 0.00438 1.82389 A10 2.01691 -0.00024 0.00009 -0.00130 -0.00121 2.01570 A11 1.92094 -0.00050 -0.00076 -0.00390 -0.00466 1.91628 A12 1.92100 -0.00050 -0.00076 -0.00389 -0.00465 1.91634 A13 1.88738 0.00048 0.00025 0.00322 0.00347 1.89085 A14 1.88734 0.00048 0.00025 0.00321 0.00345 1.89079 A15 1.81951 0.00037 0.00105 0.00334 0.00438 1.82388 A16 2.14695 0.00061 0.00028 0.00242 0.00270 2.14966 A17 2.02940 0.00029 -0.00121 0.00414 0.00293 2.03233 A18 2.10683 -0.00090 0.00093 -0.00656 -0.00563 2.10120 A19 2.11932 -0.00038 -0.00037 -0.00112 -0.00149 2.11783 A20 2.10523 -0.00033 0.00123 -0.00427 -0.00304 2.10219 A21 2.05864 0.00070 -0.00085 0.00539 0.00453 2.06317 A22 2.11932 -0.00038 -0.00037 -0.00112 -0.00149 2.11783 A23 2.10523 -0.00033 0.00123 -0.00427 -0.00304 2.10219 A24 2.05864 0.00070 -0.00085 0.00539 0.00453 2.06317 D1 0.00071 0.00000 0.00000 0.00020 0.00020 0.00090 D2 -2.16065 0.00045 0.00073 0.00371 0.00445 -2.15620 D3 2.16208 -0.00045 -0.00074 -0.00331 -0.00406 2.15801 D4 -3.14101 0.00000 0.00000 0.00013 0.00013 -3.14088 D5 0.98082 0.00045 0.00074 0.00363 0.00438 0.98520 D6 -0.97964 -0.00045 -0.00074 -0.00338 -0.00413 -0.98377 D7 -0.00007 0.00000 0.00000 -0.00002 -0.00002 -0.00009 D8 3.14149 0.00000 0.00000 -0.00005 -0.00005 3.14144 D9 -3.14154 0.00000 -0.00001 0.00006 0.00005 -3.14149 D10 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D11 -0.00095 0.00000 0.00001 -0.00028 -0.00027 -0.00123 D12 -2.14462 -0.00006 0.00021 -0.00048 -0.00027 -2.14489 D13 2.14271 0.00006 -0.00020 -0.00010 -0.00030 2.14240 D14 2.14269 0.00006 -0.00020 -0.00010 -0.00030 2.14239 D15 -0.00098 0.00000 0.00001 -0.00030 -0.00029 -0.00127 D16 -1.99684 0.00012 -0.00041 0.00008 -0.00033 -1.99716 D17 -2.14464 -0.00006 0.00022 -0.00048 -0.00026 -2.14490 D18 1.99488 -0.00012 0.00043 -0.00068 -0.00026 1.99462 D19 -0.00098 0.00000 0.00001 -0.00030 -0.00029 -0.00127 D20 0.00067 0.00000 -0.00001 0.00022 0.00021 0.00088 D21 -3.14109 0.00000 -0.00001 0.00019 0.00019 -3.14090 D22 2.16201 -0.00045 -0.00075 -0.00328 -0.00404 2.15797 D23 -0.97975 -0.00045 -0.00074 -0.00331 -0.00406 -0.98381 D24 -2.16072 0.00045 0.00073 0.00374 0.00447 -2.15624 D25 0.98071 0.00045 0.00074 0.00371 0.00445 0.98516 D26 -0.00003 0.00000 0.00001 -0.00004 -0.00004 -0.00007 D27 3.14147 0.00000 0.00001 -0.00003 -0.00002 3.14145 D28 -3.14145 0.00000 0.00000 -0.00001 -0.00001 -3.14146 D29 0.00005 0.00000 0.00000 0.00000 0.00000 0.00006 D30 -0.00031 0.00000 0.00000 -0.00007 -0.00007 -0.00038 D31 3.14131 0.00000 0.00000 -0.00004 -0.00004 3.14127 D32 3.14137 0.00000 0.00000 -0.00008 -0.00008 3.14129 D33 -0.00019 0.00000 0.00000 -0.00005 -0.00006 -0.00025 Item Value Threshold Converged? Maximum Force 0.002237 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.012651 0.001800 NO RMS Displacement 0.004020 0.001200 NO Predicted change in Energy=-4.305082D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136333 1.430574 -0.000214 2 6 0 1.228024 0.780067 0.000333 3 6 0 1.228025 -0.780066 -0.000370 4 6 0 -0.136331 -1.430574 0.000172 5 6 0 -1.280106 -0.733987 0.000201 6 6 0 -1.280107 0.733985 -0.000218 7 1 0 -2.238476 -1.248099 0.000470 8 1 0 -2.238477 1.248096 -0.000481 9 1 0 -0.154432 -2.519100 0.000365 10 1 0 -0.154434 2.519099 -0.000428 11 1 0 1.788077 1.151994 0.870029 12 1 0 1.789195 1.152733 -0.868307 13 1 0 1.789187 -1.152723 0.868284 14 1 0 1.788087 -1.152001 -0.870052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511499 0.000000 3 C 2.597769 1.560133 0.000000 4 C 2.861148 2.597769 1.511499 0.000000 5 C 2.448171 2.929689 2.508554 1.339199 0.000000 6 C 1.339199 2.508554 2.929689 2.448171 1.467972 7 H 3.405040 4.016227 3.497954 2.110050 1.087559 8 H 2.110050 3.497954 4.016227 3.405040 2.201620 9 H 3.949715 3.577106 2.221582 1.088676 2.110396 10 H 1.088676 2.221582 3.577106 3.949715 3.442340 11 H 2.130324 1.099254 2.191827 3.336114 3.705033 12 H 2.130361 1.099240 2.191789 3.336972 3.706026 13 H 3.336965 2.191784 1.099243 2.130362 3.217059 14 H 3.336121 2.191832 1.099251 2.130324 3.216502 6 7 8 9 10 6 C 0.000000 7 H 2.201620 0.000000 8 H 1.087559 2.496196 0.000000 9 H 3.442340 2.441042 4.305231 0.000000 10 H 2.110396 4.305231 2.441042 5.038199 0.000000 11 H 3.216490 4.767568 4.120699 4.243416 2.529826 12 H 3.217070 4.768742 4.121209 4.244364 2.529400 13 H 3.706012 4.121197 4.768728 2.529411 4.244361 14 H 3.705046 4.120710 4.767582 2.529815 4.243420 11 12 13 14 11 H 0.000000 12 H 1.738337 0.000000 13 H 2.304717 2.886325 0.000000 14 H 2.887261 2.304735 1.738337 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 0.138782 1.430574 0.000198 2 6 0 -1.225575 0.780067 -0.000349 3 6 0 -1.225576 -0.780066 0.000354 4 6 0 0.138780 -1.430574 -0.000188 5 6 0 1.282555 -0.733987 -0.000217 6 6 0 1.282556 0.733985 0.000202 7 1 0 2.240925 -1.248099 -0.000486 8 1 0 2.240927 1.248096 0.000466 9 1 0 0.156880 -2.519100 -0.000380 10 1 0 0.156884 2.519099 0.000413 11 1 0 -1.785627 1.151994 -0.870045 12 1 0 -1.786746 1.152733 0.868291 13 1 0 -1.786738 -1.152722 -0.868300 14 1 0 -1.785638 -1.152000 0.870037 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0047203 4.9546523 2.5668032 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 217.0648085667 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= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\cyclohexadiene min b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000001 0.000001 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) = -233.415876425 A.U. after 8 cycles NFock= 8 Conv=0.73D-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 0.000742363 0.000106036 -0.000001915 2 6 -0.000234333 0.000280935 0.000002362 3 6 -0.000234223 -0.000280924 0.000000423 4 6 0.000742282 -0.000106077 0.000002202 5 6 -0.000388083 0.000819870 -0.000002611 6 6 -0.000388112 -0.000819861 0.000002382 7 1 0.000105095 -0.000182844 0.000000579 8 1 0.000105111 0.000182844 -0.000000760 9 1 -0.000090862 -0.000018811 0.000002149 10 1 -0.000090879 0.000018816 -0.000001713 11 1 -0.000069856 0.000031461 0.000185097 12 1 -0.000064304 0.000031872 -0.000181408 13 1 -0.000065201 -0.000031891 0.000179856 14 1 -0.000068999 -0.000031427 -0.000186643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819870 RMS 0.000280323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000400920 RMS 0.000125729 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.49D-05 DEPred=-4.31D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 5.7998D-01 7.0792D-02 Trust test= 1.04D+00 RLast= 2.36D-02 DXMaxT set to 3.45D-01 ITU= 1 1 0 Eigenvalues --- 0.00444 0.01282 0.01445 0.01649 0.02010 Eigenvalues --- 0.02035 0.02361 0.03447 0.03501 0.05319 Eigenvalues --- 0.05469 0.09957 0.10096 0.10729 0.12546 Eigenvalues --- 0.13164 0.16000 0.16000 0.16088 0.21932 Eigenvalues --- 0.22000 0.22295 0.29862 0.31399 0.32344 Eigenvalues --- 0.32519 0.32524 0.32529 0.34377 0.34952 Eigenvalues --- 0.35041 0.35063 0.35235 0.36319 0.54278 Eigenvalues --- 0.55811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.22725239D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04437 -0.04437 Iteration 1 RMS(Cart)= 0.00077378 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85632 -0.00038 0.00010 -0.00110 -0.00100 2.85532 R2 2.53072 0.00036 0.00003 0.00065 0.00068 2.53140 R3 2.05730 0.00002 -0.00003 0.00005 0.00002 2.05732 R4 2.94822 0.00023 -0.00027 0.00095 0.00068 2.94891 R5 2.07729 0.00012 -0.00005 0.00030 0.00026 2.07755 R6 2.07726 0.00012 -0.00005 0.00030 0.00026 2.07752 R7 2.85632 -0.00038 0.00010 -0.00110 -0.00100 2.85532 R8 2.07727 0.00012 -0.00005 0.00030 0.00025 2.07752 R9 2.07728 0.00012 -0.00005 0.00031 0.00026 2.07754 R10 2.53072 0.00036 0.00003 0.00065 0.00068 2.53140 R11 2.05730 0.00002 -0.00003 0.00005 0.00002 2.05732 R12 2.77407 -0.00040 -0.00020 -0.00118 -0.00139 2.77268 R13 2.05519 -0.00001 0.00001 -0.00002 0.00000 2.05518 R14 2.05519 -0.00001 0.00001 -0.00002 0.00000 2.05518 A1 2.14966 -0.00001 0.00012 0.00007 0.00019 2.14984 A2 2.03233 0.00010 0.00013 0.00072 0.00085 2.03317 A3 2.10120 -0.00009 -0.00025 -0.00078 -0.00103 2.10017 A4 2.01570 0.00001 -0.00005 -0.00008 -0.00014 2.01556 A5 1.89079 -0.00006 0.00015 -0.00080 -0.00064 1.89014 A6 1.89085 -0.00006 0.00015 -0.00077 -0.00062 1.89023 A7 1.91633 0.00001 -0.00021 0.00014 -0.00006 1.91627 A8 1.91629 0.00001 -0.00021 0.00012 -0.00009 1.91621 A9 1.82389 0.00008 0.00019 0.00154 0.00174 1.82562 A10 2.01570 0.00001 -0.00005 -0.00008 -0.00014 2.01556 A11 1.91628 0.00001 -0.00021 0.00013 -0.00008 1.91621 A12 1.91634 0.00001 -0.00021 0.00014 -0.00007 1.91627 A13 1.89085 -0.00006 0.00015 -0.00077 -0.00062 1.89023 A14 1.89079 -0.00006 0.00015 -0.00080 -0.00064 1.89015 A15 1.82388 0.00008 0.00019 0.00154 0.00174 1.82562 A16 2.14966 -0.00001 0.00012 0.00007 0.00019 2.14984 A17 2.03233 0.00010 0.00013 0.00072 0.00085 2.03317 A18 2.10120 -0.00009 -0.00025 -0.00078 -0.00103 2.10017 A19 2.11783 0.00000 -0.00007 0.00002 -0.00005 2.11778 A20 2.10219 -0.00022 -0.00013 -0.00155 -0.00169 2.10050 A21 2.06317 0.00022 0.00020 0.00154 0.00174 2.06491 A22 2.11783 0.00000 -0.00007 0.00002 -0.00005 2.11778 A23 2.10219 -0.00022 -0.00013 -0.00155 -0.00169 2.10050 A24 2.06317 0.00022 0.00020 0.00154 0.00174 2.06491 D1 0.00090 0.00000 0.00001 0.00029 0.00030 0.00121 D2 -2.15620 0.00002 0.00020 0.00079 0.00099 -2.15521 D3 2.15801 -0.00002 -0.00018 -0.00022 -0.00040 2.15761 D4 -3.14088 0.00000 0.00001 0.00023 0.00023 -3.14065 D5 0.98520 0.00002 0.00019 0.00073 0.00093 0.98612 D6 -0.98377 -0.00002 -0.00018 -0.00028 -0.00047 -0.98424 D7 -0.00009 0.00000 0.00000 -0.00002 -0.00002 -0.00011 D8 3.14144 0.00000 0.00000 -0.00005 -0.00005 3.14139 D9 -3.14149 0.00000 0.00000 0.00005 0.00005 -3.14144 D10 0.00005 0.00000 0.00000 0.00002 0.00002 0.00007 D11 -0.00123 0.00000 -0.00001 -0.00041 -0.00043 -0.00165 D12 -2.14489 0.00005 -0.00001 0.00057 0.00056 -2.14433 D13 2.14240 -0.00006 -0.00001 -0.00143 -0.00144 2.14096 D14 2.14239 -0.00006 -0.00001 -0.00142 -0.00143 2.14096 D15 -0.00127 0.00000 -0.00001 -0.00043 -0.00045 -0.00172 D16 -1.99716 -0.00012 -0.00001 -0.00243 -0.00245 -1.99961 D17 -2.14490 0.00005 -0.00001 0.00058 0.00057 -2.14433 D18 1.99462 0.00011 -0.00001 0.00157 0.00156 1.99618 D19 -0.00127 0.00000 -0.00001 -0.00043 -0.00045 -0.00172 D20 0.00088 0.00000 0.00001 0.00031 0.00032 0.00120 D21 -3.14090 0.00000 0.00001 0.00024 0.00025 -3.14065 D22 2.15797 -0.00002 -0.00018 -0.00020 -0.00038 2.15760 D23 -0.98381 -0.00002 -0.00018 -0.00026 -0.00045 -0.98425 D24 -2.15624 0.00002 0.00020 0.00082 0.00102 -2.15523 D25 0.98516 0.00002 0.00020 0.00075 0.00095 0.98611 D26 -0.00007 0.00000 0.00000 -0.00004 -0.00004 -0.00010 D27 3.14145 0.00000 0.00000 -0.00006 -0.00006 3.14139 D28 -3.14146 0.00000 0.00000 0.00004 0.00004 -3.14143 D29 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D30 -0.00038 0.00000 0.00000 -0.00013 -0.00013 -0.00051 D31 3.14127 0.00000 0.00000 -0.00010 -0.00010 3.14117 D32 3.14129 0.00000 0.00000 -0.00011 -0.00011 3.14118 D33 -0.00025 0.00000 0.00000 -0.00008 -0.00008 -0.00033 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.002449 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-2.573159D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135819 1.430339 -0.000307 2 6 0 1.228149 0.780248 0.000440 3 6 0 1.228150 -0.780247 -0.000475 4 6 0 -0.135818 -1.430340 0.000272 5 6 0 -1.279934 -0.733620 0.000286 6 6 0 -1.279934 0.733618 -0.000310 7 1 0 -2.237407 -1.249395 0.000654 8 1 0 -2.237408 1.249392 -0.000675 9 1 0 -0.154988 -2.518858 0.000564 10 1 0 -0.154990 2.518857 -0.000607 11 1 0 1.787223 1.152038 0.870997 12 1 0 1.788726 1.152988 -0.868723 13 1 0 1.788723 -1.152985 0.868693 14 1 0 1.787228 -1.152038 -0.871026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510970 0.000000 3 C 2.597519 1.560495 0.000000 4 C 2.860679 2.597519 1.510970 0.000000 5 C 2.447798 2.929552 2.508517 1.339559 0.000000 6 C 1.339559 2.508517 2.929552 2.447798 1.467238 7 H 3.405531 4.016158 3.497168 2.109364 1.087556 8 H 2.109364 3.497168 4.016158 3.405531 2.202066 9 H 3.949244 3.577312 2.221675 1.088687 2.110113 10 H 1.088687 2.221675 3.577312 3.949244 3.441527 11 H 2.129487 1.099390 2.192201 3.335404 3.704226 12 H 2.129541 1.099375 2.192144 3.336556 3.705555 13 H 3.336553 2.192143 1.099376 2.129539 3.216621 14 H 3.335406 2.192202 1.099389 2.129488 3.215857 6 7 8 9 10 6 C 0.000000 7 H 2.202066 0.000000 8 H 1.087556 2.498787 0.000000 9 H 3.441527 2.438853 4.305367 0.000000 10 H 2.110113 4.305367 2.438853 5.037715 0.000000 11 H 3.215852 4.766762 4.119095 4.243266 2.529838 12 H 3.216627 4.768333 4.119776 4.244542 2.529280 13 H 3.705549 4.119770 4.768327 2.529282 4.244541 14 H 3.704232 4.119101 4.766767 2.529836 4.243267 11 12 13 14 11 H 0.000000 12 H 1.739720 0.000000 13 H 2.305024 2.887235 0.000000 14 H 2.888496 2.305028 1.739720 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 0.138453 1.430339 0.000292 2 6 0 -1.225516 0.780248 -0.000456 3 6 0 -1.225517 -0.780247 0.000459 4 6 0 0.138452 -1.430340 -0.000288 5 6 0 1.282567 -0.733620 -0.000301 6 6 0 1.282568 0.733619 0.000294 7 1 0 2.240040 -1.249394 -0.000669 8 1 0 2.240041 1.249393 0.000660 9 1 0 0.157622 -2.518857 -0.000580 10 1 0 0.157624 2.518857 0.000592 11 1 0 -1.784589 1.152037 -0.871012 12 1 0 -1.786093 1.152988 0.868707 13 1 0 -1.786089 -1.152985 -0.868708 14 1 0 -1.784594 -1.152038 0.871011 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053134 4.9556057 2.5673417 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 217.0782693915 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= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\cyclohexadiene min b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 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) = -233.415879328 A.U. after 7 cycles NFock= 7 Conv=0.38D-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 0.000137410 -0.000003498 -0.000003107 2 6 -0.000109922 0.000135959 0.000001527 3 6 -0.000109909 -0.000135955 -0.000000474 4 6 0.000137396 0.000003491 0.000003006 5 6 -0.000095497 0.000171289 -0.000003513 6 6 -0.000095493 -0.000171289 0.000003357 7 1 0.000021650 -0.000033627 0.000000972 8 1 0.000021648 0.000033627 -0.000000976 9 1 -0.000002255 -0.000012358 0.000002673 10 1 -0.000002258 0.000012360 -0.000002513 11 1 0.000021426 0.000011331 0.000007497 12 1 0.000027192 0.000011785 -0.000000463 13 1 0.000027067 -0.000011678 -0.000000013 14 1 0.000021545 -0.000011436 -0.000007974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171289 RMS 0.000065911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116471 RMS 0.000028712 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.90D-06 DEPred=-2.57D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.88D-03 DXNew= 5.7998D-01 2.0626D-02 Trust test= 1.13D+00 RLast= 6.88D-03 DXMaxT set to 3.45D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00441 0.01282 0.01444 0.01648 0.02008 Eigenvalues --- 0.02035 0.02360 0.03451 0.03505 0.05320 Eigenvalues --- 0.05956 0.09954 0.10091 0.10337 0.12437 Eigenvalues --- 0.12542 0.16000 0.16000 0.16001 0.21935 Eigenvalues --- 0.22000 0.22305 0.29901 0.31399 0.32066 Eigenvalues --- 0.32380 0.32520 0.32524 0.32530 0.34921 Eigenvalues --- 0.34952 0.35059 0.35063 0.36412 0.54196 Eigenvalues --- 0.54278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.15886594D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15008 -0.15407 0.00399 Iteration 1 RMS(Cart)= 0.00030833 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85532 -0.00007 -0.00016 -0.00010 -0.00026 2.85506 R2 2.53140 0.00009 0.00010 0.00011 0.00021 2.53161 R3 2.05732 0.00001 0.00001 0.00003 0.00003 2.05735 R4 2.94891 0.00012 0.00013 0.00030 0.00042 2.94933 R5 2.07755 0.00002 0.00004 0.00002 0.00006 2.07761 R6 2.07752 0.00002 0.00004 0.00001 0.00005 2.07757 R7 2.85532 -0.00007 -0.00016 -0.00010 -0.00026 2.85506 R8 2.07752 0.00002 0.00004 0.00001 0.00005 2.07757 R9 2.07754 0.00002 0.00004 0.00002 0.00006 2.07761 R10 2.53140 0.00009 0.00010 0.00011 0.00021 2.53161 R11 2.05732 0.00001 0.00001 0.00003 0.00003 2.05735 R12 2.77268 -0.00009 -0.00019 -0.00016 -0.00035 2.77232 R13 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05518 R14 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05518 A1 2.14984 0.00001 0.00002 0.00008 0.00010 2.14994 A2 2.03317 0.00000 0.00012 -0.00006 0.00006 2.03323 A3 2.10017 -0.00001 -0.00013 -0.00002 -0.00015 2.10002 A4 2.01556 -0.00001 -0.00002 -0.00006 -0.00008 2.01548 A5 1.89014 0.00001 -0.00011 0.00021 0.00010 1.89024 A6 1.89023 0.00001 -0.00011 0.00024 0.00013 1.89036 A7 1.91627 0.00000 0.00001 -0.00002 -0.00001 1.91626 A8 1.91621 0.00000 0.00001 -0.00004 -0.00003 1.91617 A9 1.82562 -0.00001 0.00024 -0.00035 -0.00011 1.82551 A10 2.01556 -0.00001 -0.00002 -0.00006 -0.00008 2.01548 A11 1.91621 0.00000 0.00001 -0.00004 -0.00003 1.91617 A12 1.91627 0.00000 0.00001 -0.00002 -0.00001 1.91626 A13 1.89023 0.00001 -0.00011 0.00024 0.00013 1.89036 A14 1.89015 0.00001 -0.00011 0.00021 0.00010 1.89024 A15 1.82562 -0.00001 0.00024 -0.00035 -0.00011 1.82551 A16 2.14984 0.00001 0.00002 0.00008 0.00010 2.14994 A17 2.03317 0.00000 0.00012 -0.00006 0.00006 2.03323 A18 2.10017 -0.00001 -0.00013 -0.00002 -0.00015 2.10002 A19 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A20 2.10050 -0.00004 -0.00024 -0.00015 -0.00039 2.10010 A21 2.06491 0.00004 0.00024 0.00017 0.00041 2.06532 A22 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A23 2.10050 -0.00004 -0.00024 -0.00015 -0.00039 2.10010 A24 2.06491 0.00004 0.00024 0.00017 0.00041 2.06532 D1 0.00121 0.00000 0.00004 0.00041 0.00045 0.00166 D2 -2.15521 0.00000 0.00013 0.00031 0.00044 -2.15477 D3 2.15761 0.00000 -0.00004 0.00050 0.00045 2.15806 D4 -3.14065 0.00000 0.00003 0.00032 0.00035 -3.14029 D5 0.98612 0.00000 0.00012 0.00022 0.00034 0.98646 D6 -0.98424 0.00000 -0.00005 0.00041 0.00035 -0.98389 D7 -0.00011 0.00000 0.00000 -0.00004 -0.00004 -0.00015 D8 3.14139 0.00000 -0.00001 -0.00007 -0.00008 3.14132 D9 -3.14144 0.00000 0.00001 0.00006 0.00006 -3.14137 D10 0.00007 0.00000 0.00000 0.00002 0.00003 0.00009 D11 -0.00165 0.00000 -0.00006 -0.00056 -0.00063 -0.00228 D12 -2.14433 -0.00001 0.00009 -0.00080 -0.00072 -2.14505 D13 2.14096 0.00000 -0.00021 -0.00035 -0.00056 2.14040 D14 2.14096 0.00000 -0.00021 -0.00035 -0.00056 2.14040 D15 -0.00172 0.00000 -0.00007 -0.00058 -0.00065 -0.00237 D16 -1.99961 0.00001 -0.00037 -0.00013 -0.00050 -2.00011 D17 -2.14433 -0.00001 0.00009 -0.00080 -0.00071 -2.14505 D18 1.99618 -0.00001 0.00023 -0.00104 -0.00080 1.99537 D19 -0.00172 0.00000 -0.00007 -0.00058 -0.00065 -0.00237 D20 0.00120 0.00000 0.00005 0.00041 0.00046 0.00166 D21 -3.14065 0.00000 0.00004 0.00032 0.00036 -3.14030 D22 2.15760 0.00000 -0.00004 0.00050 0.00046 2.15806 D23 -0.98425 0.00000 -0.00005 0.00041 0.00036 -0.98389 D24 -2.15523 0.00000 0.00013 0.00032 0.00045 -2.15478 D25 0.98611 0.00000 0.00012 0.00023 0.00035 0.98646 D26 -0.00010 0.00000 -0.00001 -0.00004 -0.00005 -0.00015 D27 3.14139 0.00000 -0.00001 -0.00007 -0.00008 3.14132 D28 -3.14143 0.00000 0.00001 0.00005 0.00006 -3.14137 D29 0.00007 0.00000 0.00000 0.00002 0.00003 0.00010 D30 -0.00051 0.00000 -0.00002 -0.00017 -0.00019 -0.00070 D31 3.14117 0.00000 -0.00001 -0.00014 -0.00015 3.14102 D32 3.14118 0.00000 -0.00002 -0.00014 -0.00016 3.14102 D33 -0.00033 0.00000 -0.00001 -0.00011 -0.00012 -0.00045 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000801 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-1.336184D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3396 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5605 -DE/DX = 0.0001 ! ! R5 R(2,11) 1.0994 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0994 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = -0.0001 ! ! R8 R(3,13) 1.0994 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0994 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3396 -DE/DX = 0.0001 ! ! R11 R(4,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4672 -DE/DX = -0.0001 ! ! R13 R(5,7) 1.0876 -DE/DX = 0.0 ! ! R14 R(6,8) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.1769 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.4923 -DE/DX = 0.0 ! ! A3 A(6,1,10) 120.3308 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.4833 -DE/DX = 0.0 ! ! A5 A(1,2,11) 108.2973 -DE/DX = 0.0 ! ! A6 A(1,2,12) 108.3023 -DE/DX = 0.0 ! ! A7 A(3,2,11) 109.7942 -DE/DX = 0.0 ! ! A8 A(3,2,12) 109.7906 -DE/DX = 0.0 ! ! A9 A(11,2,12) 104.6004 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.4833 -DE/DX = 0.0 ! ! A11 A(2,3,13) 109.7905 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.7943 -DE/DX = 0.0 ! ! A13 A(4,3,13) 108.3021 -DE/DX = 0.0 ! ! A14 A(4,3,14) 108.2974 -DE/DX = 0.0 ! ! A15 A(13,3,14) 104.6004 -DE/DX = 0.0 ! ! A16 A(3,4,5) 123.1769 -DE/DX = 0.0 ! ! A17 A(3,4,9) 116.4923 -DE/DX = 0.0 ! ! A18 A(5,4,9) 120.3308 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.3397 -DE/DX = 0.0 ! ! A20 A(4,5,7) 120.3497 -DE/DX = 0.0 ! ! A21 A(6,5,7) 118.3106 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.3397 -DE/DX = 0.0 ! ! A23 A(1,6,8) 120.3497 -DE/DX = 0.0 ! ! A24 A(5,6,8) 118.3106 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0691 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -123.4845 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) 123.622 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -179.9458 -DE/DX = 0.0 ! ! D5 D(10,1,2,11) 56.5006 -DE/DX = 0.0 ! ! D6 D(10,1,2,12) -56.3928 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0065 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 179.9885 -DE/DX = 0.0 ! ! D9 D(10,1,6,5) -179.9911 -DE/DX = 0.0 ! ! D10 D(10,1,6,8) 0.0039 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.0948 -DE/DX = 0.0 ! ! D12 D(1,2,3,13) -122.861 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) 122.6681 -DE/DX = 0.0 ! ! D14 D(11,2,3,4) 122.6678 -DE/DX = 0.0 ! ! D15 D(11,2,3,13) -0.0984 -DE/DX = 0.0 ! ! D16 D(11,2,3,14) -114.5692 -DE/DX = 0.0 ! ! D17 D(12,2,3,4) -122.8613 -DE/DX = 0.0 ! ! D18 D(12,2,3,13) 114.3725 -DE/DX = 0.0 ! ! D19 D(12,2,3,14) -0.0984 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.0686 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) -179.9462 -DE/DX = 0.0 ! ! D22 D(13,3,4,5) 123.6212 -DE/DX = 0.0 ! ! D23 D(13,3,4,9) -56.3936 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) -123.4853 -DE/DX = 0.0 ! ! D25 D(14,3,4,9) 56.4998 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -0.0059 -DE/DX = 0.0 ! ! D27 D(3,4,5,7) 179.9887 -DE/DX = 0.0 ! ! D28 D(9,4,5,6) -179.9906 -DE/DX = 0.0 ! ! D29 D(9,4,5,7) 0.004 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -0.0291 -DE/DX = 0.0 ! ! D31 D(4,5,6,8) 179.9758 -DE/DX = 0.0 ! ! D32 D(7,5,6,1) 179.9762 -DE/DX = 0.0 ! ! D33 D(7,5,6,8) -0.0189 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135819 1.430339 -0.000307 2 6 0 1.228149 0.780248 0.000440 3 6 0 1.228150 -0.780247 -0.000475 4 6 0 -0.135818 -1.430340 0.000272 5 6 0 -1.279934 -0.733620 0.000286 6 6 0 -1.279934 0.733618 -0.000310 7 1 0 -2.237407 -1.249395 0.000654 8 1 0 -2.237408 1.249392 -0.000675 9 1 0 -0.154988 -2.518858 0.000564 10 1 0 -0.154990 2.518857 -0.000607 11 1 0 1.787223 1.152038 0.870997 12 1 0 1.788726 1.152988 -0.868723 13 1 0 1.788723 -1.152985 0.868693 14 1 0 1.787228 -1.152038 -0.871026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510970 0.000000 3 C 2.597519 1.560495 0.000000 4 C 2.860679 2.597519 1.510970 0.000000 5 C 2.447798 2.929552 2.508517 1.339559 0.000000 6 C 1.339559 2.508517 2.929552 2.447798 1.467238 7 H 3.405531 4.016158 3.497168 2.109364 1.087556 8 H 2.109364 3.497168 4.016158 3.405531 2.202066 9 H 3.949244 3.577312 2.221675 1.088687 2.110113 10 H 1.088687 2.221675 3.577312 3.949244 3.441527 11 H 2.129487 1.099390 2.192201 3.335404 3.704226 12 H 2.129541 1.099375 2.192144 3.336556 3.705555 13 H 3.336553 2.192143 1.099376 2.129539 3.216621 14 H 3.335406 2.192202 1.099389 2.129488 3.215857 6 7 8 9 10 6 C 0.000000 7 H 2.202066 0.000000 8 H 1.087556 2.498787 0.000000 9 H 3.441527 2.438853 4.305367 0.000000 10 H 2.110113 4.305367 2.438853 5.037715 0.000000 11 H 3.215852 4.766762 4.119095 4.243266 2.529838 12 H 3.216627 4.768333 4.119776 4.244542 2.529280 13 H 3.705549 4.119770 4.768327 2.529282 4.244541 14 H 3.704232 4.119101 4.766767 2.529836 4.243267 11 12 13 14 11 H 0.000000 12 H 1.739720 0.000000 13 H 2.305024 2.887235 0.000000 14 H 2.888496 2.305028 1.739720 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 0.138453 1.430339 0.000292 2 6 0 -1.225516 0.780248 -0.000456 3 6 0 -1.225517 -0.780247 0.000459 4 6 0 0.138452 -1.430340 -0.000288 5 6 0 1.282567 -0.733620 -0.000301 6 6 0 1.282568 0.733619 0.000294 7 1 0 2.240040 -1.249394 -0.000669 8 1 0 2.240041 1.249393 0.000660 9 1 0 0.157622 -2.518857 -0.000580 10 1 0 0.157624 2.518857 0.000592 11 1 0 -1.784589 1.152037 -0.871012 12 1 0 -1.786093 1.152988 0.868707 13 1 0 -1.786089 -1.152985 -0.868708 14 1 0 -1.784594 -1.152038 0.871011 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053134 4.9556057 2.5673417 ********************************************************************** 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 -- -10.18742 -10.18725 -10.18047 -10.18047 -10.17664 Alpha occ. eigenvalues -- -10.17632 -0.82539 -0.73615 -0.73512 -0.61666 Alpha occ. eigenvalues -- -0.58309 -0.49759 -0.46820 -0.44957 -0.41835 Alpha occ. eigenvalues -- -0.40741 -0.38126 -0.36214 -0.32709 -0.31682 Alpha occ. eigenvalues -- -0.30190 -0.20104 Alpha virt. eigenvalues -- -0.01512 0.09142 0.10789 0.12717 0.13234 Alpha virt. eigenvalues -- 0.14660 0.16630 0.16930 0.19671 0.23046 Alpha virt. eigenvalues -- 0.23484 0.25180 0.27225 0.34409 0.45215 Alpha virt. eigenvalues -- 0.48773 0.51849 0.53571 0.54085 0.58498 Alpha virt. eigenvalues -- 0.59451 0.61455 0.63037 0.63670 0.64459 Alpha virt. eigenvalues -- 0.66692 0.68679 0.70966 0.71271 0.76884 Alpha virt. eigenvalues -- 0.84885 0.85094 0.86173 0.87787 0.88193 Alpha virt. eigenvalues -- 0.91192 0.92532 0.93484 0.93830 0.95111 Alpha virt. eigenvalues -- 0.97223 1.07070 1.12596 1.18346 1.21302 Alpha virt. eigenvalues -- 1.27399 1.34123 1.46807 1.47630 1.50815 Alpha virt. eigenvalues -- 1.51657 1.69095 1.70329 1.82005 1.84328 Alpha virt. eigenvalues -- 1.87773 1.89313 1.90650 2.00472 2.00656 Alpha virt. eigenvalues -- 2.01311 2.11768 2.14832 2.20303 2.21619 Alpha virt. eigenvalues -- 2.23165 2.33558 2.35157 2.44278 2.49119 Alpha virt. eigenvalues -- 2.54538 2.59223 2.63785 2.66352 2.69063 Alpha virt. eigenvalues -- 2.72073 2.98108 3.22042 4.07852 4.16274 Alpha virt. eigenvalues -- 4.17524 4.34684 4.40341 4.66773 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18742 -10.18725 -10.18047 -10.18047 -10.17664 1 1 C 1S 0.01203 0.01236 0.69834 0.69761 -0.07723 2 2S 0.00038 0.00023 0.03497 0.03463 -0.00432 3 2PX 0.00015 0.00007 -0.00014 -0.00008 -0.00021 4 2PY 0.00016 0.00005 -0.00014 -0.00005 0.00021 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00283 0.00695 -0.01354 -0.00999 0.00465 7 3PX -0.00183 -0.00188 0.00004 0.00008 0.00116 8 3PY -0.00117 -0.00346 0.00341 0.00119 -0.00149 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00040 -0.00040 -0.00645 -0.00644 0.00053 11 4YY -0.00021 -0.00025 -0.00651 -0.00655 0.00060 12 4ZZ -0.00028 -0.00029 -0.00662 -0.00676 0.00061 13 4XY -0.00010 -0.00009 -0.00010 -0.00012 0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.70198 0.70224 -0.01261 -0.01217 0.00108 17 2S 0.03519 0.03601 -0.00098 -0.00076 0.00000 18 2PX 0.00001 0.00000 -0.00015 -0.00020 -0.00004 19 2PY 0.00007 -0.00004 -0.00007 0.00001 -0.00002 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01052 -0.02091 0.00560 0.00236 -0.00041 22 3PX -0.00068 -0.00215 0.00261 0.00130 -0.00025 23 3PY -0.00126 0.00261 -0.00082 0.00020 0.00007 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00646 -0.00622 -0.00015 -0.00014 0.00003 26 4YY -0.00669 -0.00601 -0.00006 -0.00005 0.00001 27 4ZZ -0.00634 -0.00604 0.00002 0.00002 -0.00005 28 4XY -0.00003 0.00004 -0.00017 -0.00015 0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.70199 -0.70224 0.01260 -0.01217 0.00108 32 2S 0.03519 -0.03601 0.00098 -0.00076 0.00000 33 2PX 0.00001 0.00000 0.00015 -0.00020 -0.00004 34 2PY -0.00007 -0.00004 -0.00007 -0.00001 0.00002 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.01052 0.02091 -0.00560 0.00236 -0.00041 37 3PX -0.00068 0.00215 -0.00261 0.00130 -0.00025 38 3PY 0.00126 0.00261 -0.00082 -0.00020 -0.00007 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00646 0.00622 0.00015 -0.00014 0.00003 41 4YY -0.00669 0.00601 0.00006 -0.00005 0.00001 42 4ZZ -0.00634 0.00604 -0.00002 0.00002 -0.00005 43 4XY 0.00003 0.00004 -0.00017 0.00015 -0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.01203 -0.01236 -0.69828 0.69766 -0.07723 47 2S 0.00038 -0.00023 -0.03497 0.03463 -0.00432 48 2PX 0.00015 -0.00007 0.00014 -0.00008 -0.00021 49 2PY -0.00016 0.00005 -0.00014 0.00005 -0.00021 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00283 -0.00695 0.01354 -0.00999 0.00465 52 3PX -0.00183 0.00188 -0.00004 0.00008 0.00116 53 3PY 0.00117 -0.00346 0.00341 -0.00119 0.00149 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00040 0.00040 0.00645 -0.00644 0.00053 56 4YY -0.00021 0.00025 0.00651 -0.00655 0.00060 57 4ZZ -0.00028 0.00029 0.00662 -0.00676 0.00061 58 4XY 0.00010 -0.00009 -0.00010 0.00012 -0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00023 -0.00062 -0.07101 0.07687 0.69767 62 2S -0.00011 -0.00025 -0.00300 0.00334 0.03464 63 2PX 0.00011 -0.00002 -0.00024 0.00026 -0.00008 64 2PY -0.00001 -0.00004 -0.00017 0.00005 -0.00008 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00035 0.00443 -0.00617 0.00247 -0.00808 67 3PX -0.00009 -0.00221 0.00359 -0.00148 0.00119 68 3PY -0.00035 0.00207 -0.00051 -0.00028 0.00072 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00002 -0.00004 0.00085 -0.00090 -0.00658 71 4YY 0.00002 -0.00002 0.00087 -0.00092 -0.00687 72 4ZZ -0.00009 -0.00006 0.00083 -0.00088 -0.00683 73 4XY 0.00004 -0.00001 0.00001 -0.00006 0.00006 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00023 0.00062 0.07101 0.07686 0.69767 77 2S -0.00011 0.00025 0.00300 0.00334 0.03464 78 2PX 0.00011 0.00002 0.00024 0.00026 -0.00008 79 2PY 0.00001 -0.00004 -0.00017 -0.00005 0.00008 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00035 -0.00443 0.00617 0.00247 -0.00808 82 3PX -0.00009 0.00221 -0.00359 -0.00148 0.00119 83 3PY 0.00035 0.00207 -0.00051 0.00028 -0.00072 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00002 0.00004 -0.00085 -0.00090 -0.00658 86 4YY 0.00002 0.00002 -0.00087 -0.00092 -0.00687 87 4ZZ -0.00009 0.00006 -0.00083 -0.00088 -0.00683 88 4XY -0.00004 -0.00001 0.00001 0.00006 -0.00006 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 -0.00003 0.00010 -0.00004 -0.00004 -0.00031 92 2S 0.00008 0.00068 -0.00078 0.00041 0.00120 93 8 H 1S -0.00003 -0.00010 0.00004 -0.00004 -0.00031 94 2S 0.00008 -0.00068 0.00078 0.00041 0.00120 95 9 H 1S -0.00005 -0.00002 0.00033 -0.00026 0.00002 96 2S 0.00038 -0.00065 -0.00064 0.00123 0.00016 97 10 H 1S -0.00005 0.00002 -0.00033 -0.00026 0.00002 98 2S 0.00038 0.00065 0.00064 0.00123 0.00016 99 11 H 1S -0.00008 0.00028 -0.00019 -0.00008 0.00002 100 2S 0.00194 0.00205 0.00043 0.00024 -0.00003 101 12 H 1S -0.00008 0.00028 -0.00019 -0.00008 0.00002 102 2S 0.00194 0.00205 0.00042 0.00024 -0.00003 103 13 H 1S -0.00008 -0.00028 0.00019 -0.00008 0.00002 104 2S 0.00194 -0.00205 -0.00042 0.00024 -0.00003 105 14 H 1S -0.00008 -0.00028 0.00019 -0.00008 0.00002 106 2S 0.00194 -0.00205 -0.00043 0.00024 -0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -10.17632 -0.82539 -0.73615 -0.73512 -0.61666 1 1 C 1S 0.07143 -0.09402 -0.12609 0.01439 0.01789 2 2S 0.00411 0.17916 0.24548 -0.02795 -0.03579 3 2PX 0.00013 0.01100 0.01661 -0.11132 -0.17697 4 2PY -0.00016 -0.05180 -0.01813 0.01322 0.00999 5 2PZ 0.00000 -0.00002 -0.00002 -0.00002 -0.00007 6 3S -0.00890 0.11651 0.19448 -0.02414 -0.04116 7 3PX -0.00106 -0.00256 -0.00176 -0.02117 -0.04355 8 3PY 0.00379 -0.00277 0.00239 0.00572 0.00378 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 10 4XX -0.00035 0.00360 0.00328 0.00273 0.00295 11 4YY -0.00046 0.00194 0.00077 -0.00042 -0.00050 12 4ZZ -0.00054 -0.01024 -0.01242 0.00160 0.00156 13 4XY -0.00004 -0.00085 -0.00105 0.00939 0.00809 14 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 15 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 16 2 C 1S -0.00076 -0.08722 -0.06564 -0.11159 -0.10017 17 2S -0.00031 0.16339 0.12658 0.21646 0.20294 18 2PX 0.00006 0.03539 0.04269 -0.02613 -0.02253 19 2PY 0.00002 -0.01684 0.06509 -0.03608 0.10336 20 2PZ 0.00000 0.00003 0.00000 0.00002 -0.00008 21 3S 0.00385 0.12807 0.11041 0.18490 0.19287 22 3PX 0.00140 0.00580 0.00556 -0.01100 -0.01572 23 3PY -0.00092 -0.00331 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1.17463 1.62127 0.48119 7 3PX 0.00578 0.19610 0.01804 -0.07040 0.31727 8 3PY 0.12648 -0.12396 -0.27665 -0.29808 -0.14356 9 3PZ -0.00005 -0.00009 -0.00008 -0.00017 0.00007 10 4XX -0.63434 -0.46501 -1.10355 -1.27339 -0.27100 11 4YY -0.70528 -0.46777 -1.10955 -1.03366 -0.21517 12 4ZZ -0.68449 -0.41591 -1.12994 -0.99165 -0.17649 13 4XY 0.00171 0.17367 0.02569 0.00429 0.13496 14 4XZ 0.00003 0.00007 -0.00002 -0.00006 0.00005 15 4YZ 0.00003 0.00007 0.00000 -0.00005 -0.00002 16 2 C 1S -0.14841 -0.24428 -0.10510 0.20919 -0.25094 17 2S 0.87184 1.35289 0.59381 -1.17494 1.30852 18 2PX 0.04756 -0.01206 0.05430 0.09265 -0.01569 19 2PY -0.00652 -0.02082 0.04990 0.04017 0.04755 20 2PZ 0.00000 0.00003 0.00009 0.00002 -0.00002 21 3S 0.52972 0.93189 0.22984 -1.23041 1.78524 22 3PX -0.05030 -0.03884 -0.21810 -0.17956 0.00861 23 3PY 0.06019 0.08995 0.08078 -0.09126 -0.08900 24 3PZ 0.00022 -0.00012 -0.00040 0.00012 -0.00001 25 4XX -0.52307 -0.91430 -0.27652 0.93751 -0.88955 26 4YY -0.49622 -0.80766 -0.44540 0.74686 -1.06197 27 4ZZ -0.57949 -0.96669 -0.42324 0.79253 -0.92262 28 4XY 0.04529 0.01448 0.09509 0.10612 0.00337 29 4XZ 0.00004 0.00004 0.00005 0.00013 0.00002 30 4YZ -0.00002 -0.00004 0.00010 0.00018 0.00012 31 3 C 1S -0.14841 -0.24428 0.10510 0.20919 0.25094 32 2S 0.87184 1.35289 -0.59381 -1.17494 -1.30852 33 2PX 0.04756 -0.01206 -0.05430 0.09265 0.01569 34 2PY 0.00651 0.02082 0.04990 -0.04017 0.04755 35 2PZ 0.00000 -0.00003 0.00009 -0.00002 -0.00002 36 3S 0.52972 0.93189 -0.22984 -1.23041 -1.78524 37 3PX -0.05030 -0.03884 0.21810 -0.17956 -0.00861 38 3PY -0.06019 -0.08995 0.08078 0.09126 -0.08900 39 3PZ -0.00022 0.00012 -0.00040 -0.00012 -0.00001 40 4XX -0.52307 -0.91430 0.27652 0.93751 0.88955 41 4YY -0.49622 -0.80766 0.44540 0.74686 1.06197 42 4ZZ -0.57949 -0.96669 0.42324 0.79253 0.92262 43 4XY -0.04529 -0.01448 0.09509 -0.10612 0.00337 44 4XZ -0.00004 -0.00004 0.00005 -0.00013 0.00002 45 4YZ -0.00002 -0.00004 -0.00010 0.00018 -0.00012 46 4 C 1S -0.17764 -0.11477 0.29243 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1.76862 67 3PX 0.04114 0.21707 -0.20969 0.20094 -0.35936 68 3PY -0.01686 0.04365 -0.05270 0.03772 0.14686 69 3PZ -0.00004 -0.00009 0.00004 -0.00006 0.00015 70 4XX -0.93455 0.98074 0.48507 0.43897 -1.01783 71 4YY -0.84729 0.78732 0.67450 0.35017 -1.18356 72 4ZZ -0.91930 0.88340 0.57904 0.29262 -0.91853 73 4XY 0.01729 0.07744 -0.04813 0.12164 -0.11227 74 4XZ 0.00002 0.00000 -0.00001 -0.00002 -0.00004 75 4YZ 0.00004 -0.00007 0.00007 -0.00002 -0.00009 76 6 C 1S -0.23742 0.22954 -0.14575 0.08407 0.24830 77 2S 1.61033 -1.29993 1.01855 -0.43178 -1.44523 78 2PX -0.04797 -0.15923 -0.09421 -0.15425 -0.12427 79 2PY -0.02686 0.07962 0.14755 0.11113 -0.06518 80 2PZ -0.00002 0.00000 0.00003 0.00000 -0.00008 81 3S 0.52074 -0.94935 0.07654 -0.68631 -1.76862 82 3PX 0.04114 0.21707 0.20969 0.20094 0.35936 83 3PY 0.01686 -0.04365 -0.05270 -0.03772 0.14686 84 3PZ 0.00004 0.00009 0.00004 0.00005 0.00014 85 4XX -0.93455 0.98074 -0.48507 0.43897 1.01783 86 4YY -0.84729 0.78732 -0.67450 0.35017 1.18356 87 4ZZ 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0.00000 0.00000 91 7 H 1S 0.00000 -0.00015 -0.00012 -0.00053 0.00000 92 2S 0.00017 -0.00232 -0.00223 -0.00823 0.00000 93 8 H 1S -0.00199 0.03134 0.07697 0.02187 0.00000 94 2S -0.00122 0.01185 0.05144 0.01423 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00011 0.00001 0.00049 0.00000 97 10 H 1S 0.00000 -0.00025 -0.00024 -0.00056 0.00000 98 2S 0.00024 -0.00329 -0.00235 -0.00782 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00011 0.00033 0.00002 -0.00025 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00011 0.00033 0.00002 -0.00025 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00001 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00001 0.00000 0.00000 81 82 83 84 85 81 3S 0.22159 82 3PX 0.00000 0.03881 83 3PY 0.00000 0.00000 0.05028 84 3PZ 0.00000 0.00000 0.00000 0.16249 85 4XX 0.00224 0.00000 0.00000 0.00000 0.00133 86 4YY -0.00117 0.00000 0.00000 0.00000 -0.00024 87 4ZZ -0.00697 0.00000 0.00000 0.00000 -0.00002 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 -0.00439 0.00054 -0.00315 0.00000 0.00000 92 2S -0.01770 0.00125 -0.01260 0.00000 0.00014 93 8 H 1S 0.04145 0.03184 0.00873 0.00000 0.00414 94 2S 0.03381 0.02561 0.00782 0.00000 0.00435 95 9 H 1S 0.00010 -0.00003 0.00028 0.00000 0.00000 96 2S 0.00158 -0.00019 0.00339 0.00000 -0.00001 97 10 H 1S -0.00331 -0.00048 -0.00067 0.00000 -0.00004 98 2S -0.01088 -0.00230 -0.00518 0.00000 -0.00072 99 11 H 1S 0.00000 -0.00006 0.00004 -0.00021 0.00000 100 2S 0.00003 0.00012 0.00025 -0.00188 -0.00003 101 12 H 1S 0.00000 -0.00006 0.00004 -0.00021 0.00000 102 2S 0.00003 0.00012 0.00025 -0.00187 -0.00003 103 13 H 1S 0.00002 0.00004 0.00001 0.00001 0.00000 104 2S 0.00050 0.00050 0.00016 0.00014 0.00000 105 14 H 1S 0.00002 0.00004 0.00001 0.00001 0.00000 106 2S 0.00050 0.00050 0.00016 0.00014 0.00000 86 87 88 89 90 86 4YY 0.00128 87 4ZZ 0.00008 0.00092 88 4XY 0.00000 0.00000 0.00141 89 4XZ 0.00000 0.00000 0.00000 0.00038 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 91 7 H 1S 0.00002 0.00000 0.00006 0.00000 0.00000 92 2S -0.00023 0.00008 0.00032 0.00000 0.00000 93 8 H 1S -0.00093 -0.00073 0.00324 0.00000 0.00000 94 2S -0.00162 -0.00084 0.00074 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 97 10 H 1S 0.00012 0.00000 0.00007 0.00000 0.00000 98 2S 0.00114 0.00010 0.00017 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21770 92 2S 0.11683 0.16859 93 8 H 1S -0.00001 -0.00077 0.21770 94 2S -0.00077 -0.00436 0.11683 0.16859 95 9 H 1S -0.00002 -0.00111 0.00000 0.00000 0.21690 96 2S -0.00126 -0.00643 0.00000 -0.00015 0.11498 97 10 H 1S 0.00000 0.00000 -0.00002 -0.00111 0.00000 98 2S 0.00000 -0.00015 -0.00126 -0.00643 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00001 0.00000 -0.00017 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00001 0.00000 -0.00017 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 -0.00017 0.00000 0.00001 -0.00025 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00000 -0.00017 0.00000 0.00001 -0.00025 96 97 98 99 100 96 2S 0.16176 97 10 H 1S 0.00000 0.21690 98 2S 0.00001 0.11498 0.16176 99 11 H 1S 0.00000 -0.00001 -0.00016 0.21501 100 2S -0.00012 -0.00025 -0.00010 0.11336 0.15594 101 12 H 1S 0.00000 -0.00001 -0.00016 -0.00048 -0.00814 102 2S -0.00012 -0.00025 -0.00011 -0.00813 -0.02553 103 13 H 1S -0.00016 0.00000 0.00000 -0.00005 -0.00184 104 2S -0.00011 0.00000 -0.00012 -0.00184 -0.00805 105 14 H 1S -0.00016 0.00000 0.00000 0.00000 0.00041 106 2S -0.00010 0.00000 -0.00012 0.00041 0.00377 101 102 103 104 105 101 12 H 1S 0.21501 102 2S 0.11335 0.15592 103 13 H 1S 0.00000 0.00041 0.21501 104 2S 0.00041 0.00376 0.11335 0.15592 105 14 H 1S -0.00005 -0.00184 -0.00048 -0.00813 0.21501 106 2S -0.00184 -0.00805 -0.00814 -0.02553 0.11336 106 106 2S 0.15594 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.70784 3 2PX 0.74703 4 2PY 0.73911 5 2PZ 0.56361 6 3S 0.52741 7 3PX 0.17487 8 3PY 0.22759 9 3PZ 0.42454 10 4XX 0.00093 11 4YY 0.01433 12 4ZZ -0.02442 13 4XY 0.00942 14 4XZ 0.00710 15 4YZ 0.00148 16 2 C 1S 1.99212 17 2S 0.67981 18 2PX 0.70611 19 2PY 0.68441 20 2PZ 0.71783 21 3S 0.59444 22 3PX 0.30700 23 3PY 0.26746 24 3PZ 0.33344 25 4XX -0.00144 26 4YY -0.00185 27 4ZZ 0.00441 28 4XY 0.00823 29 4XZ 0.01058 30 4YZ 0.00688 31 3 C 1S 1.99212 32 2S 0.67981 33 2PX 0.70611 34 2PY 0.68441 35 2PZ 0.71783 36 3S 0.59444 37 3PX 0.30700 38 3PY 0.26746 39 3PZ 0.33344 40 4XX -0.00144 41 4YY -0.00185 42 4ZZ 0.00441 43 4XY 0.00823 44 4XZ 0.01058 45 4YZ 0.00688 46 4 C 1S 1.99188 47 2S 0.70784 48 2PX 0.74703 49 2PY 0.73911 50 2PZ 0.56361 51 3S 0.52741 52 3PX 0.17487 53 3PY 0.22759 54 3PZ 0.42454 55 4XX 0.00093 56 4YY 0.01433 57 4ZZ -0.02442 58 4XY 0.00942 59 4XZ 0.00710 60 4YZ 0.00148 61 5 C 1S 1.99185 62 2S 0.70808 63 2PX 0.76219 64 2PY 0.73487 65 2PZ 0.57587 66 3S 0.50150 67 3PX 0.20033 68 3PY 0.19620 69 3PZ 0.43843 70 4XX 0.01044 71 4YY 0.00237 72 4ZZ -0.02428 73 4XY 0.01244 74 4XZ 0.00333 75 4YZ 0.00527 76 6 C 1S 1.99185 77 2S 0.70808 78 2PX 0.76219 79 2PY 0.73487 80 2PZ 0.57587 81 3S 0.50150 82 3PX 0.20033 83 3PY 0.19620 84 3PZ 0.43843 85 4XX 0.01044 86 4YY 0.00237 87 4ZZ -0.02428 88 4XY 0.01244 89 4XZ 0.00333 90 4YZ 0.00527 91 7 H 1S 0.53395 92 2S 0.34555 93 8 H 1S 0.53395 94 2S 0.34555 95 9 H 1S 0.53301 96 2S 0.34461 97 10 H 1S 0.53301 98 2S 0.34461 99 11 H 1S 0.52889 100 2S 0.32200 101 12 H 1S 0.52890 102 2S 0.32202 103 13 H 1S 0.52890 104 2S 0.32202 105 14 H 1S 0.52889 106 2S 0.32200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899042 0.371688 -0.026124 -0.029682 -0.030216 0.677132 2 C 0.371688 5.051475 0.340491 -0.026124 -0.032058 -0.023988 3 C -0.026124 0.340491 5.051475 0.371688 -0.023988 -0.032058 4 C -0.029682 -0.026124 0.371688 4.899042 0.677132 -0.030216 5 C -0.030216 -0.032058 -0.023988 0.677132 4.826968 0.418838 6 C 0.677132 -0.023988 -0.032058 -0.030216 0.418838 4.826968 7 H 0.006266 -0.000127 0.006708 -0.051083 0.362070 -0.049076 8 H -0.051083 0.006708 -0.000127 0.006266 -0.049076 0.362070 9 H 0.000067 0.004236 -0.054511 0.359981 -0.036252 0.005726 10 H 0.359981 -0.054511 0.004236 0.000067 0.005726 -0.036252 11 H -0.033744 0.366620 -0.030798 0.001554 0.001413 -0.001546 12 H -0.033718 0.366629 -0.030792 0.001564 0.001406 -0.001520 13 H 0.001564 -0.030792 0.366629 -0.033719 -0.001520 0.001406 14 H 0.001554 -0.030797 0.366620 -0.033743 -0.001545 0.001413 7 8 9 10 11 12 1 C 0.006266 -0.051083 0.000067 0.359981 -0.033744 -0.033718 2 C -0.000127 0.006708 0.004236 -0.054511 0.366620 0.366629 3 C 0.006708 -0.000127 -0.054511 0.004236 -0.030798 -0.030792 4 C -0.051083 0.006266 0.359981 0.000067 0.001554 0.001564 5 C 0.362070 -0.049076 -0.036252 0.005726 0.001413 0.001406 6 C -0.049076 0.362070 0.005726 -0.036252 -0.001546 -0.001520 7 H 0.619946 -0.005896 -0.008819 -0.000156 0.000012 0.000012 8 H -0.005896 0.619946 -0.000156 -0.008819 -0.000179 -0.000178 9 H -0.008819 -0.000156 0.608617 0.000008 -0.000126 -0.000126 10 H -0.000156 -0.008819 0.000008 0.608617 -0.000507 -0.000524 11 H 0.000012 -0.000179 -0.000126 -0.000507 0.597652 -0.042278 12 H 0.000012 -0.000178 -0.000126 -0.000524 -0.042278 0.597640 13 H -0.000178 0.000012 -0.000524 -0.000126 -0.011782 0.004587 14 H -0.000179 0.000012 -0.000507 -0.000126 0.004599 -0.011782 13 14 1 C 0.001564 0.001554 2 C -0.030792 -0.030797 3 C 0.366629 0.366620 4 C -0.033719 -0.033743 5 C -0.001520 -0.001545 6 C 0.001406 0.001413 7 H -0.000178 -0.000179 8 H 0.000012 0.000012 9 H -0.000524 -0.000507 10 H -0.000126 -0.000126 11 H -0.011782 0.004599 12 H 0.004587 -0.011782 13 H 0.597641 -0.042278 14 H -0.042278 0.597652 Mulliken charges: 1 1 C -0.112728 2 C -0.309450 3 C -0.309450 4 C -0.112728 5 C -0.118898 6 C -0.118898 7 H 0.120501 8 H 0.120501 9 H 0.122386 10 H 0.122386 11 H 0.149109 12 H 0.149080 13 H 0.149080 14 H 0.149109 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009658 2 C -0.011261 3 C -0.011261 4 C 0.009658 5 C 0.001603 6 C 0.001603 Electronic spatial extent (au): = 519.9652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5480 Y= 0.0000 Z= 0.0000 Tot= 0.5480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1309 YY= -34.4948 ZZ= -38.5448 XY= 0.0000 XZ= 0.0000 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5926 YY= 1.2287 ZZ= -2.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0794 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.1029 XXY= 0.0000 XXZ= 0.0000 XZZ= -3.7756 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6040 YYYY= -307.5749 ZZZZ= -53.1017 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= 0.0003 ZZZX= 0.0002 ZZZY= -0.0179 XXYY= -106.5960 XXZZ= -64.2163 YYZZ= -67.0449 XXYZ= 0.0051 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 2.170782693915D+02 E-N=-9.739506399695D+02 KE= 2.310633879715D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187424 15.882116 2 O -10.187252 15.888815 3 O -10.180470 15.880239 4 O -10.180467 15.879034 5 O -10.176635 15.877954 6 O -10.176318 15.885932 7 O -0.825392 1.428379 8 O -0.736149 1.561363 9 O -0.735117 1.467532 10 O -0.616656 1.435271 11 O -0.583091 1.399942 12 O -0.497591 0.935224 13 O -0.468202 1.324058 14 O -0.449573 0.884066 15 O -0.418354 1.384676 16 O -0.407411 1.218536 17 O -0.381265 1.214132 18 O -0.362136 1.032373 19 O -0.327088 1.387513 20 O -0.316823 1.351919 21 O -0.301900 1.013801 22 O -0.201045 1.198819 23 V -0.015117 1.257392 24 V 0.091422 0.895349 25 V 0.107895 1.482292 26 V 0.127170 0.908775 27 V 0.132340 0.882096 28 V 0.146596 0.970783 29 V 0.166295 1.353851 30 V 0.169295 1.339074 31 V 0.196708 1.194804 32 V 0.230461 1.057728 33 V 0.234838 1.409212 34 V 0.251805 1.369612 35 V 0.272250 1.724106 36 V 0.344093 1.425057 37 V 0.452152 2.166093 38 V 0.487733 1.519976 39 V 0.518491 1.877959 40 V 0.535713 1.929938 41 V 0.540849 1.803322 42 V 0.584980 2.115231 43 V 0.594513 2.004253 44 V 0.614551 2.084657 45 V 0.630372 1.840979 46 V 0.636704 2.066440 47 V 0.644593 2.377465 48 V 0.666918 2.213612 49 V 0.686791 2.443369 50 V 0.709657 2.289003 51 V 0.712708 1.999201 52 V 0.768841 2.537075 53 V 0.848848 2.544473 54 V 0.850936 2.696838 55 V 0.861734 2.664441 56 V 0.877871 2.617099 57 V 0.881928 2.688732 58 V 0.911923 2.476304 59 V 0.925317 2.590026 60 V 0.934842 1.939984 61 V 0.938301 2.493882 62 V 0.951110 2.709104 63 V 0.972230 2.597755 64 V 1.070702 2.235159 65 V 1.125962 2.252135 66 V 1.183464 2.301770 67 V 1.213019 2.219603 68 V 1.273991 2.393960 69 V 1.341227 2.414650 70 V 1.468074 2.616348 71 V 1.476297 2.516339 72 V 1.508153 2.647017 73 V 1.516574 2.703440 74 V 1.690954 2.897647 75 V 1.703292 3.039733 76 V 1.820050 2.932568 77 V 1.843279 3.110749 78 V 1.877731 3.078921 79 V 1.893135 3.224105 80 V 1.906503 3.321909 81 V 2.004720 3.210464 82 V 2.006558 3.479969 83 V 2.013109 3.487233 84 V 2.117681 3.597232 85 V 2.148319 3.376511 86 V 2.203035 3.503186 87 V 2.216186 3.576837 88 V 2.231648 3.419991 89 V 2.335582 3.576146 90 V 2.351569 3.684912 91 V 2.442784 3.823128 92 V 2.491195 3.863905 93 V 2.545382 4.212148 94 V 2.592231 3.856961 95 V 2.637849 4.196149 96 V 2.663518 4.634924 97 V 2.690628 4.155819 98 V 2.720731 4.445140 99 V 2.981081 4.835530 100 V 3.220423 5.016754 101 V 4.078525 10.146364 102 V 4.162740 10.185575 103 V 4.175241 10.198835 104 V 4.346841 10.157136 105 V 4.403412 10.282270 106 V 4.667725 10.519857 Total kinetic energy from orbitals= 2.310633879715D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RB3LYP|6-31G(d)|C6H8|AS6115|22-Feb -2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine pop=full gfprint||cyclohexadiene min b3lyp||0,1|C,-0.1358194637 ,1.4303394018,-0.0003071317|C,1.22814924,0.7802476605,0.0004404937|C,1 .2281500002,-0.7802466214,-0.0004746722|C,-0.13581806,-1.4303396617,0. 0002724659|C,-1.2799335619,-0.7336198424,0.0002855007|C,-1.2799342888, 0.7336184772,-0.0003097217|H,-2.2374068231,-1.249394528,0.0006535374|H ,-2.2374080495,1.249392233,-0.0006753538|H,-0.1549880228,-2.5188575231 ,0.0005642086|H,-0.1549904367,2.5188572398,-0.0006071217|H,1.787222673 2,1.1520375875,0.8709965706|H,1.7887259143,1.1529881939,-0.8687225842| H,1.7887229102,-1.1529847153,0.8686929797|H,1.7872279687,-1.1520379016 ,-0.8710261714||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4158793|RMS D=3.803e-009|RMSF=6.591e-005|Dipole=0.2156099,0.0000001,-0.0000006|Qua drupole=1.1840515,0.913511,-2.0975625,0.0000001,-0.0000064,-0.0006447| PG=C01 [X(C6H8)]||@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 2 minutes 3.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 11:43:30 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\cyclohexadiene min b3lyp.chk" ------------------------ cyclohexadiene min b3lyp ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1358194637,1.4303394018,-0.0003071317 C,0,1.22814924,0.7802476605,0.0004404937 C,0,1.2281500002,-0.7802466214,-0.0004746722 C,0,-0.13581806,-1.4303396617,0.0002724659 C,0,-1.2799335619,-0.7336198424,0.0002855007 C,0,-1.2799342888,0.7336184772,-0.0003097217 H,0,-2.2374068231,-1.249394528,0.0006535374 H,0,-2.2374080495,1.249392233,-0.0006753538 H,0,-0.1549880228,-2.5188575231,0.0005642086 H,0,-0.1549904367,2.5188572398,-0.0006071217 H,0,1.7872226732,1.1520375875,0.8709965706 H,0,1.7887259143,1.1529881939,-0.8687225842 H,0,1.7887229102,-1.1529847153,0.8686929797 H,0,1.7872279687,-1.1520379016,-0.8710261714 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3396 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5605 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.0994 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0994 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0994 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0994 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3396 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4672 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0876 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.0876 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.1769 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 116.4923 calculate D2E/DX2 analytically ! ! A3 A(6,1,10) 120.3308 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.4833 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 108.2973 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 108.3023 calculate D2E/DX2 analytically ! ! A7 A(3,2,11) 109.7942 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 109.7906 calculate D2E/DX2 analytically ! ! A9 A(11,2,12) 104.6004 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.4833 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 109.7905 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 109.7943 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 108.3021 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 108.2974 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 104.6004 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 123.1769 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 116.4923 calculate D2E/DX2 analytically ! ! A18 A(5,4,9) 120.3308 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.3397 calculate D2E/DX2 analytically ! ! A20 A(4,5,7) 120.3497 calculate D2E/DX2 analytically ! ! A21 A(6,5,7) 118.3106 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.3397 calculate D2E/DX2 analytically ! ! A23 A(1,6,8) 120.3497 calculate D2E/DX2 analytically ! ! A24 A(5,6,8) 118.3106 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0691 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -123.4845 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,12) 123.622 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -179.9458 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,11) 56.5006 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,12) -56.3928 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0065 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 179.9885 calculate D2E/DX2 analytically ! ! D9 D(10,1,6,5) -179.9911 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,8) 0.0039 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -0.0948 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,13) -122.861 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) 122.6681 calculate D2E/DX2 analytically ! ! D14 D(11,2,3,4) 122.6678 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,13) -0.0984 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,14) -114.5692 calculate D2E/DX2 analytically ! ! D17 D(12,2,3,4) -122.8613 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,13) 114.3725 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,14) -0.0984 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 0.0686 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,9) -179.9462 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,5) 123.6212 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,9) -56.3936 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,5) -123.4853 calculate D2E/DX2 analytically ! ! D25 D(14,3,4,9) 56.4998 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -0.0059 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,7) 179.9887 calculate D2E/DX2 analytically ! ! D28 D(9,4,5,6) -179.9906 calculate D2E/DX2 analytically ! ! D29 D(9,4,5,7) 0.004 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -0.0291 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,8) 179.9758 calculate D2E/DX2 analytically ! ! D32 D(7,5,6,1) 179.9762 calculate D2E/DX2 analytically ! ! D33 D(7,5,6,8) -0.0189 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 -0.135819 1.430339 -0.000307 2 6 0 1.228149 0.780248 0.000440 3 6 0 1.228150 -0.780247 -0.000475 4 6 0 -0.135818 -1.430340 0.000272 5 6 0 -1.279934 -0.733620 0.000286 6 6 0 -1.279934 0.733618 -0.000310 7 1 0 -2.237407 -1.249395 0.000654 8 1 0 -2.237408 1.249392 -0.000675 9 1 0 -0.154988 -2.518858 0.000564 10 1 0 -0.154990 2.518857 -0.000607 11 1 0 1.787223 1.152038 0.870997 12 1 0 1.788726 1.152988 -0.868723 13 1 0 1.788723 -1.152985 0.868693 14 1 0 1.787228 -1.152038 -0.871026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510970 0.000000 3 C 2.597519 1.560495 0.000000 4 C 2.860679 2.597519 1.510970 0.000000 5 C 2.447798 2.929552 2.508517 1.339559 0.000000 6 C 1.339559 2.508517 2.929552 2.447798 1.467238 7 H 3.405531 4.016158 3.497168 2.109364 1.087556 8 H 2.109364 3.497168 4.016158 3.405531 2.202066 9 H 3.949244 3.577312 2.221675 1.088687 2.110113 10 H 1.088687 2.221675 3.577312 3.949244 3.441527 11 H 2.129487 1.099390 2.192201 3.335404 3.704226 12 H 2.129541 1.099375 2.192144 3.336556 3.705555 13 H 3.336553 2.192143 1.099376 2.129539 3.216621 14 H 3.335406 2.192202 1.099389 2.129488 3.215857 6 7 8 9 10 6 C 0.000000 7 H 2.202066 0.000000 8 H 1.087556 2.498787 0.000000 9 H 3.441527 2.438853 4.305367 0.000000 10 H 2.110113 4.305367 2.438853 5.037715 0.000000 11 H 3.215852 4.766762 4.119095 4.243266 2.529838 12 H 3.216627 4.768333 4.119776 4.244542 2.529280 13 H 3.705549 4.119770 4.768327 2.529282 4.244541 14 H 3.704232 4.119101 4.766767 2.529836 4.243267 11 12 13 14 11 H 0.000000 12 H 1.739720 0.000000 13 H 2.305024 2.887235 0.000000 14 H 2.888496 2.305028 1.739720 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 0.138453 1.430339 0.000292 2 6 0 -1.225516 0.780248 -0.000456 3 6 0 -1.225517 -0.780247 0.000459 4 6 0 0.138452 -1.430340 -0.000288 5 6 0 1.282567 -0.733620 -0.000301 6 6 0 1.282568 0.733619 0.000294 7 1 0 2.240040 -1.249394 -0.000669 8 1 0 2.240041 1.249393 0.000660 9 1 0 0.157622 -2.518857 -0.000580 10 1 0 0.157624 2.518857 0.000592 11 1 0 -1.784589 1.152037 -0.871012 12 1 0 -1.786093 1.152988 0.868707 13 1 0 -1.786089 -1.152985 -0.868708 14 1 0 -1.784594 -1.152038 0.871011 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053134 4.9556057 2.5673417 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.261637687453 2.702949900894 0.000551090104 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 0.261637687453 2.702949900894 0.000551090104 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 0.261637687453 2.702949900894 0.000551090104 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.261637687453 2.702949900894 0.000551090104 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.315889481997 1.474454266678 -0.000861717258 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 -2.315889481997 1.474454266678 -0.000861717258 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 -2.315889481997 1.474454266678 -0.000861717258 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.315889481997 1.474454266678 -0.000861717258 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.315890596144 -1.474452558048 0.000867695637 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 -2.315890596144 -1.474452558048 0.000867695637 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 -2.315890596144 -1.474452558048 0.000867695637 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.315890596144 -1.474452558048 0.000867695637 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.261635626137 -2.702950083187 -0.000544190664 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 0.261635626137 -2.702950083187 -0.000544190664 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 0.261635626137 -2.702950083187 -0.000544190664 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.261635626137 -2.702950083187 -0.000544190664 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.423700444997 -1.386340196761 -0.000568822916 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 2.423700444997 -1.386340196761 -0.000568822916 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 2.423700444997 -1.386340196761 -0.000568822916 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.423700444997 -1.386340196761 -0.000568822916 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.423701515517 1.386338398794 0.000555984344 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 2.423701515517 1.386338398794 0.000555984344 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 2.423701515517 1.386338398794 0.000555984344 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.423701515517 1.386338398794 0.000555984344 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.233062794848 -2.361012900947 -0.001264311430 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 4.233062794848 -2.361012900947 -0.001264311430 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 4.233064596037 2.361009741714 0.001246929007 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 4.233064596037 2.361009741714 0.001246929007 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.297861830820 -4.759950727937 -0.001095504560 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 0.297861830820 -4.759950727937 -0.001095504560 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.297865351172 4.759950509586 0.001117988958 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 0.297865351172 4.759950509586 0.001117988958 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.372385235738 2.177035292172 -1.645974285902 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 -3.372385235738 2.177035292172 -1.645974285902 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -3.375225949878 2.178831677553 1.641618464754 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 -3.375225949878 2.178831677553 1.641618464754 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.375219796401 -2.178825590691 -1.641621129985 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.375219796401 -2.178825590691 -1.641621129985 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.372394766637 -2.177036371678 1.645971613669 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 -3.372394766637 -2.177036371678 1.645971613669 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 217.0782693915 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= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\cyclohexadiene min 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) = -233.415879328 A.U. after 1 cycles NFock= 1 Conv=0.21D-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= 7.96D+01 7.09D+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= 1.01D+01 1.05D+00. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.03D-02 7.83D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 9.71D-05 2.10D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.00D-08 7.38D-05. 22 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 3.86D-11 1.34D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 2.79D-14 2.71D-08. InvSVY: IOpt=1 It= 1 EMax= 3.21D-15 Solved reduced A of dimension 235 with 45 vectors. Isotropic polarizability for W= 0.000000 57.74 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 -- -10.18742 -10.18725 -10.18047 -10.18047 -10.17664 Alpha occ. eigenvalues -- -10.17632 -0.82539 -0.73615 -0.73512 -0.61666 Alpha occ. eigenvalues -- -0.58309 -0.49759 -0.46820 -0.44957 -0.41835 Alpha occ. eigenvalues -- -0.40741 -0.38126 -0.36214 -0.32709 -0.31682 Alpha occ. eigenvalues -- -0.30190 -0.20104 Alpha virt. eigenvalues -- -0.01512 0.09142 0.10789 0.12717 0.13234 Alpha virt. eigenvalues -- 0.14660 0.16630 0.16930 0.19671 0.23046 Alpha virt. eigenvalues -- 0.23484 0.25180 0.27225 0.34409 0.45215 Alpha virt. eigenvalues -- 0.48773 0.51849 0.53571 0.54085 0.58498 Alpha virt. eigenvalues -- 0.59451 0.61455 0.63037 0.63670 0.64459 Alpha virt. eigenvalues -- 0.66692 0.68679 0.70966 0.71271 0.76884 Alpha virt. eigenvalues -- 0.84885 0.85094 0.86173 0.87787 0.88193 Alpha virt. eigenvalues -- 0.91192 0.92532 0.93484 0.93830 0.95111 Alpha virt. eigenvalues -- 0.97223 1.07070 1.12596 1.18346 1.21302 Alpha virt. eigenvalues -- 1.27399 1.34123 1.46807 1.47630 1.50815 Alpha virt. eigenvalues -- 1.51657 1.69095 1.70329 1.82005 1.84328 Alpha virt. eigenvalues -- 1.87773 1.89313 1.90650 2.00472 2.00656 Alpha virt. eigenvalues -- 2.01311 2.11768 2.14832 2.20303 2.21619 Alpha virt. eigenvalues -- 2.23165 2.33558 2.35157 2.44278 2.49119 Alpha virt. eigenvalues -- 2.54538 2.59223 2.63785 2.66352 2.69063 Alpha virt. eigenvalues -- 2.72073 2.98108 3.22042 4.07852 4.16274 Alpha virt. eigenvalues -- 4.17524 4.34684 4.40341 4.66773 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18742 -10.18725 -10.18047 -10.18047 -10.17664 1 1 C 1S 0.01203 0.01236 0.69837 0.69757 -0.07723 2 2S 0.00038 0.00023 0.03497 0.03463 -0.00432 3 2PX 0.00015 0.00007 -0.00014 -0.00008 -0.00021 4 2PY 0.00016 0.00005 -0.00014 -0.00005 0.00021 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00283 0.00695 -0.01354 -0.00999 0.00465 7 3PX -0.00183 -0.00188 0.00004 0.00008 0.00116 8 3PY -0.00117 -0.00346 0.00341 0.00119 -0.00149 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00040 -0.00040 -0.00645 -0.00644 0.00053 11 4YY -0.00021 -0.00025 -0.00651 -0.00655 0.00060 12 4ZZ -0.00028 -0.00029 -0.00662 -0.00676 0.00061 13 4XY -0.00010 -0.00009 -0.00010 -0.00012 0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.70198 0.70224 -0.01261 -0.01217 0.00108 17 2S 0.03519 0.03601 -0.00098 -0.00076 0.00000 18 2PX 0.00001 0.00000 -0.00015 -0.00020 -0.00004 19 2PY 0.00007 -0.00004 -0.00007 0.00001 -0.00002 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01052 -0.02091 0.00560 0.00236 -0.00041 22 3PX -0.00068 -0.00215 0.00261 0.00130 -0.00025 23 3PY -0.00126 0.00261 -0.00082 0.00020 0.00007 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00646 -0.00622 -0.00015 -0.00014 0.00003 26 4YY -0.00669 -0.00601 -0.00006 -0.00005 0.00001 27 4ZZ -0.00634 -0.00604 0.00002 0.00002 -0.00005 28 4XY -0.00003 0.00004 -0.00017 -0.00015 0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.70199 -0.70224 0.01260 -0.01217 0.00108 32 2S 0.03519 -0.03601 0.00098 -0.00076 0.00000 33 2PX 0.00001 0.00000 0.00014 -0.00020 -0.00004 34 2PY -0.00007 -0.00004 -0.00007 -0.00001 0.00002 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.01052 0.02091 -0.00560 0.00236 -0.00041 37 3PX -0.00068 0.00215 -0.00261 0.00130 -0.00025 38 3PY 0.00126 0.00261 -0.00082 -0.00020 -0.00007 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00646 0.00622 0.00015 -0.00014 0.00003 41 4YY -0.00669 0.00601 0.00006 -0.00005 0.00001 42 4ZZ -0.00634 0.00604 -0.00002 0.00002 -0.00005 43 4XY 0.00003 0.00004 -0.00017 0.00015 -0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.01203 -0.01236 -0.69825 0.69770 -0.07723 47 2S 0.00038 -0.00023 -0.03496 0.03463 -0.00432 48 2PX 0.00015 -0.00007 0.00014 -0.00008 -0.00021 49 2PY -0.00016 0.00005 -0.00014 0.00005 -0.00021 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00283 -0.00695 0.01354 -0.00999 0.00465 52 3PX -0.00183 0.00188 -0.00004 0.00008 0.00116 53 3PY 0.00117 -0.00346 0.00341 -0.00119 0.00149 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00040 0.00040 0.00645 -0.00644 0.00053 56 4YY -0.00021 0.00025 0.00651 -0.00655 0.00060 57 4ZZ -0.00028 0.00029 0.00662 -0.00676 0.00061 58 4XY 0.00010 -0.00009 -0.00010 0.00012 -0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00023 -0.00062 -0.07100 0.07687 0.69767 62 2S -0.00011 -0.00025 -0.00300 0.00334 0.03464 63 2PX 0.00011 -0.00002 -0.00024 0.00026 -0.00008 64 2PY -0.00001 -0.00004 -0.00017 0.00005 -0.00008 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00035 0.00443 -0.00617 0.00247 -0.00808 67 3PX -0.00009 -0.00221 0.00359 -0.00148 0.00119 68 3PY -0.00035 0.00207 -0.00051 -0.00028 0.00072 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00002 -0.00004 0.00085 -0.00090 -0.00658 71 4YY 0.00002 -0.00002 0.00087 -0.00092 -0.00687 72 4ZZ -0.00009 -0.00006 0.00083 -0.00088 -0.00683 73 4XY 0.00004 -0.00001 0.00001 -0.00006 0.00006 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00023 0.00062 0.07102 0.07686 0.69767 77 2S -0.00011 0.00025 0.00300 0.00334 0.03464 78 2PX 0.00011 0.00002 0.00024 0.00026 -0.00008 79 2PY 0.00001 -0.00004 -0.00017 -0.00005 0.00008 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00035 -0.00443 0.00617 0.00247 -0.00808 82 3PX -0.00009 0.00221 -0.00359 -0.00148 0.00119 83 3PY 0.00035 0.00207 -0.00051 0.00028 -0.00072 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00002 0.00004 -0.00085 -0.00090 -0.00658 86 4YY 0.00002 0.00002 -0.00087 -0.00092 -0.00687 87 4ZZ -0.00009 0.00006 -0.00083 -0.00088 -0.00683 88 4XY -0.00004 -0.00001 0.00001 0.00006 -0.00006 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 -0.00003 0.00010 -0.00004 -0.00004 -0.00031 92 2S 0.00008 0.00068 -0.00078 0.00041 0.00120 93 8 H 1S -0.00003 -0.00010 0.00004 -0.00004 -0.00031 94 2S 0.00008 -0.00068 0.00078 0.00041 0.00120 95 9 H 1S -0.00005 -0.00002 0.00033 -0.00026 0.00002 96 2S 0.00038 -0.00065 -0.00064 0.00123 0.00016 97 10 H 1S -0.00005 0.00002 -0.00033 -0.00026 0.00002 98 2S 0.00038 0.00065 0.00064 0.00123 0.00016 99 11 H 1S -0.00008 0.00028 -0.00019 -0.00008 0.00002 100 2S 0.00194 0.00205 0.00043 0.00024 -0.00003 101 12 H 1S -0.00008 0.00028 -0.00019 -0.00008 0.00002 102 2S 0.00194 0.00205 0.00042 0.00024 -0.00003 103 13 H 1S -0.00008 -0.00028 0.00019 -0.00008 0.00002 104 2S 0.00194 -0.00205 -0.00042 0.00024 -0.00003 105 14 H 1S -0.00008 -0.00028 0.00019 -0.00008 0.00002 106 2S 0.00194 -0.00205 -0.00043 0.00024 -0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -10.17632 -0.82539 -0.73615 -0.73512 -0.61666 1 1 C 1S -0.07143 -0.09402 -0.12609 0.01439 0.01789 2 2S -0.00411 0.17916 0.24548 -0.02795 -0.03579 3 2PX -0.00013 0.01100 0.01661 -0.11132 -0.17697 4 2PY 0.00016 -0.05180 -0.01813 0.01322 0.00999 5 2PZ 0.00000 -0.00002 -0.00002 -0.00002 -0.00007 6 3S 0.00890 0.11651 0.19448 -0.02414 -0.04116 7 3PX 0.00106 -0.00256 -0.00176 -0.02117 -0.04355 8 3PY -0.00379 -0.00277 0.00239 0.00572 0.00378 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 10 4XX 0.00035 0.00360 0.00328 0.00273 0.00295 11 4YY 0.00046 0.00194 0.00077 -0.00042 -0.00050 12 4ZZ 0.00054 -0.01024 -0.01242 0.00160 0.00156 13 4XY 0.00004 -0.00085 -0.00105 0.00939 0.00809 14 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 15 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 16 2 C 1S 0.00076 -0.08722 -0.06564 -0.11159 -0.10017 17 2S 0.00031 0.16339 0.12658 0.21646 0.20294 18 2PX -0.00006 0.03539 0.04269 -0.02613 -0.02253 19 2PY -0.00002 -0.01684 0.06509 -0.03608 0.10336 20 2PZ 0.00000 0.00003 0.00000 0.00002 -0.00008 21 3S -0.00385 0.12807 0.11041 0.18490 0.19287 22 3PX -0.00140 0.00580 0.00556 -0.01100 -0.01572 23 3PY 0.00092 -0.00331 0.01576 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-0.00813 -0.02553 103 13 H 1S -0.00016 0.00000 0.00000 -0.00005 -0.00184 104 2S -0.00011 0.00000 -0.00012 -0.00184 -0.00805 105 14 H 1S -0.00016 0.00000 0.00000 0.00000 0.00041 106 2S -0.00010 0.00000 -0.00012 0.00041 0.00377 101 102 103 104 105 101 12 H 1S 0.21501 102 2S 0.11335 0.15592 103 13 H 1S 0.00000 0.00041 0.21501 104 2S 0.00041 0.00376 0.11335 0.15592 105 14 H 1S -0.00005 -0.00184 -0.00048 -0.00813 0.21501 106 2S -0.00184 -0.00805 -0.00814 -0.02553 0.11336 106 106 2S 0.15594 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.70784 3 2PX 0.74703 4 2PY 0.73911 5 2PZ 0.56361 6 3S 0.52741 7 3PX 0.17487 8 3PY 0.22759 9 3PZ 0.42454 10 4XX 0.00093 11 4YY 0.01433 12 4ZZ -0.02442 13 4XY 0.00942 14 4XZ 0.00710 15 4YZ 0.00148 16 2 C 1S 1.99212 17 2S 0.67981 18 2PX 0.70611 19 2PY 0.68441 20 2PZ 0.71783 21 3S 0.59444 22 3PX 0.30700 23 3PY 0.26746 24 3PZ 0.33344 25 4XX -0.00144 26 4YY -0.00185 27 4ZZ 0.00441 28 4XY 0.00823 29 4XZ 0.01058 30 4YZ 0.00688 31 3 C 1S 1.99212 32 2S 0.67981 33 2PX 0.70611 34 2PY 0.68441 35 2PZ 0.71783 36 3S 0.59444 37 3PX 0.30700 38 3PY 0.26746 39 3PZ 0.33344 40 4XX -0.00144 41 4YY -0.00185 42 4ZZ 0.00441 43 4XY 0.00823 44 4XZ 0.01058 45 4YZ 0.00688 46 4 C 1S 1.99188 47 2S 0.70784 48 2PX 0.74703 49 2PY 0.73911 50 2PZ 0.56361 51 3S 0.52741 52 3PX 0.17487 53 3PY 0.22759 54 3PZ 0.42454 55 4XX 0.00093 56 4YY 0.01433 57 4ZZ -0.02442 58 4XY 0.00942 59 4XZ 0.00710 60 4YZ 0.00148 61 5 C 1S 1.99185 62 2S 0.70808 63 2PX 0.76219 64 2PY 0.73487 65 2PZ 0.57587 66 3S 0.50150 67 3PX 0.20033 68 3PY 0.19620 69 3PZ 0.43843 70 4XX 0.01044 71 4YY 0.00237 72 4ZZ -0.02428 73 4XY 0.01244 74 4XZ 0.00333 75 4YZ 0.00527 76 6 C 1S 1.99185 77 2S 0.70808 78 2PX 0.76219 79 2PY 0.73487 80 2PZ 0.57587 81 3S 0.50150 82 3PX 0.20033 83 3PY 0.19620 84 3PZ 0.43843 85 4XX 0.01044 86 4YY 0.00237 87 4ZZ -0.02428 88 4XY 0.01244 89 4XZ 0.00333 90 4YZ 0.00527 91 7 H 1S 0.53395 92 2S 0.34555 93 8 H 1S 0.53395 94 2S 0.34555 95 9 H 1S 0.53301 96 2S 0.34461 97 10 H 1S 0.53301 98 2S 0.34461 99 11 H 1S 0.52889 100 2S 0.32200 101 12 H 1S 0.52890 102 2S 0.32202 103 13 H 1S 0.52890 104 2S 0.32202 105 14 H 1S 0.52889 106 2S 0.32200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899042 0.371688 -0.026124 -0.029682 -0.030216 0.677132 2 C 0.371688 5.051475 0.340491 -0.026124 -0.032058 -0.023988 3 C -0.026124 0.340491 5.051475 0.371688 -0.023988 -0.032058 4 C -0.029682 -0.026124 0.371688 4.899042 0.677132 -0.030216 5 C -0.030216 -0.032058 -0.023988 0.677132 4.826968 0.418838 6 C 0.677132 -0.023988 -0.032058 -0.030216 0.418838 4.826968 7 H 0.006266 -0.000127 0.006708 -0.051083 0.362070 -0.049076 8 H -0.051083 0.006708 -0.000127 0.006266 -0.049076 0.362070 9 H 0.000067 0.004236 -0.054511 0.359981 -0.036252 0.005726 10 H 0.359981 -0.054511 0.004236 0.000067 0.005726 -0.036252 11 H -0.033744 0.366620 -0.030798 0.001554 0.001413 -0.001546 12 H -0.033718 0.366629 -0.030792 0.001564 0.001406 -0.001520 13 H 0.001564 -0.030792 0.366629 -0.033719 -0.001520 0.001406 14 H 0.001554 -0.030797 0.366620 -0.033743 -0.001545 0.001413 7 8 9 10 11 12 1 C 0.006266 -0.051083 0.000067 0.359981 -0.033744 -0.033718 2 C -0.000127 0.006708 0.004236 -0.054511 0.366620 0.366629 3 C 0.006708 -0.000127 -0.054511 0.004236 -0.030798 -0.030792 4 C -0.051083 0.006266 0.359981 0.000067 0.001554 0.001564 5 C 0.362070 -0.049076 -0.036252 0.005726 0.001413 0.001406 6 C -0.049076 0.362070 0.005726 -0.036252 -0.001546 -0.001520 7 H 0.619946 -0.005896 -0.008819 -0.000156 0.000012 0.000012 8 H -0.005896 0.619946 -0.000156 -0.008819 -0.000179 -0.000178 9 H -0.008819 -0.000156 0.608617 0.000008 -0.000126 -0.000126 10 H -0.000156 -0.008819 0.000008 0.608617 -0.000507 -0.000524 11 H 0.000012 -0.000179 -0.000126 -0.000507 0.597652 -0.042278 12 H 0.000012 -0.000178 -0.000126 -0.000524 -0.042278 0.597640 13 H -0.000178 0.000012 -0.000524 -0.000126 -0.011782 0.004587 14 H -0.000179 0.000012 -0.000507 -0.000126 0.004599 -0.011782 13 14 1 C 0.001564 0.001554 2 C -0.030792 -0.030797 3 C 0.366629 0.366620 4 C -0.033719 -0.033743 5 C -0.001520 -0.001545 6 C 0.001406 0.001413 7 H -0.000178 -0.000179 8 H 0.000012 0.000012 9 H -0.000524 -0.000507 10 H -0.000126 -0.000126 11 H -0.011782 0.004599 12 H 0.004587 -0.011782 13 H 0.597640 -0.042278 14 H -0.042278 0.597652 Mulliken charges: 1 1 C -0.112728 2 C -0.309450 3 C -0.309450 4 C -0.112728 5 C -0.118898 6 C -0.118898 7 H 0.120501 8 H 0.120501 9 H 0.122386 10 H 0.122386 11 H 0.149109 12 H 0.149081 13 H 0.149081 14 H 0.149109 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009658 2 C -0.011261 3 C -0.011261 4 C 0.009658 5 C 0.001603 6 C 0.001603 APT charges: 1 1 C -0.011285 2 C 0.086319 3 C 0.086319 4 C -0.011285 5 C 0.006834 6 C 0.006834 7 H -0.000126 8 H -0.000126 9 H -0.010295 10 H -0.010295 11 H -0.035740 12 H -0.035707 13 H -0.035707 14 H -0.035740 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021580 2 C 0.014872 3 C 0.014872 4 C -0.021580 5 C 0.006708 6 C 0.006708 Electronic spatial extent (au): = 519.9652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5480 Y= 0.0000 Z= 0.0000 Tot= 0.5480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1309 YY= -34.4948 ZZ= -38.5448 XY= 0.0000 XZ= 0.0000 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5926 YY= 1.2287 ZZ= -2.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0794 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.1029 XXY= 0.0000 XXZ= 0.0000 XZZ= -3.7756 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6040 YYYY= -307.5749 ZZZZ= -53.1017 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= 0.0003 ZZZX= 0.0002 ZZZY= -0.0179 XXYY= -106.5960 XXZZ= -64.2163 YYZZ= -67.0449 XXYZ= 0.0051 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 2.170782693915D+02 E-N=-9.739506396477D+02 KE= 2.310633878711D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187424 15.882116 2 O -10.187252 15.888815 3 O -10.180470 15.880239 4 O -10.180467 15.879034 5 O -10.176635 15.877954 6 O -10.176318 15.885932 7 O -0.825392 1.428378 8 O -0.736149 1.561363 9 O -0.735117 1.467532 10 O -0.616656 1.435271 11 O -0.583091 1.399942 12 O -0.497591 0.935224 13 O -0.468202 1.324058 14 O -0.449573 0.884066 15 O -0.418354 1.384676 16 O -0.407411 1.218536 17 O -0.381265 1.214132 18 O -0.362136 1.032373 19 O -0.327088 1.387513 20 O -0.316823 1.351919 21 O -0.301900 1.013800 22 O -0.201045 1.198819 23 V -0.015117 1.257392 24 V 0.091422 0.895349 25 V 0.107895 1.482292 26 V 0.127170 0.908775 27 V 0.132340 0.882096 28 V 0.146596 0.970783 29 V 0.166295 1.353851 30 V 0.169295 1.339074 31 V 0.196708 1.194804 32 V 0.230461 1.057728 33 V 0.234838 1.409212 34 V 0.251805 1.369612 35 V 0.272250 1.724106 36 V 0.344093 1.425057 37 V 0.452152 2.166093 38 V 0.487733 1.519976 39 V 0.518491 1.877959 40 V 0.535713 1.929938 41 V 0.540849 1.803323 42 V 0.584980 2.115231 43 V 0.594512 2.004253 44 V 0.614551 2.084657 45 V 0.630372 1.840979 46 V 0.636704 2.066440 47 V 0.644593 2.377465 48 V 0.666918 2.213612 49 V 0.686791 2.443368 50 V 0.709657 2.289003 51 V 0.712708 1.999201 52 V 0.768841 2.537075 53 V 0.848848 2.544473 54 V 0.850936 2.696838 55 V 0.861734 2.664441 56 V 0.877871 2.617100 57 V 0.881928 2.688732 58 V 0.911923 2.476304 59 V 0.925317 2.590026 60 V 0.934842 1.939984 61 V 0.938301 2.493882 62 V 0.951110 2.709104 63 V 0.972230 2.597755 64 V 1.070702 2.235159 65 V 1.125962 2.252135 66 V 1.183464 2.301770 67 V 1.213019 2.219603 68 V 1.273991 2.393960 69 V 1.341227 2.414650 70 V 1.468074 2.616348 71 V 1.476297 2.516339 72 V 1.508153 2.647017 73 V 1.516574 2.703440 74 V 1.690954 2.897647 75 V 1.703292 3.039733 76 V 1.820050 2.932568 77 V 1.843279 3.110749 78 V 1.877731 3.078921 79 V 1.893135 3.224105 80 V 1.906503 3.321909 81 V 2.004720 3.210464 82 V 2.006558 3.479969 83 V 2.013109 3.487233 84 V 2.117681 3.597232 85 V 2.148319 3.376511 86 V 2.203035 3.503186 87 V 2.216186 3.576837 88 V 2.231648 3.419991 89 V 2.335582 3.576146 90 V 2.351569 3.684912 91 V 2.442784 3.823128 92 V 2.491195 3.863905 93 V 2.545382 4.212148 94 V 2.592231 3.856961 95 V 2.637849 4.196149 96 V 2.663518 4.634924 97 V 2.690628 4.155819 98 V 2.720731 4.445140 99 V 2.981081 4.835530 100 V 3.220423 5.016754 101 V 4.078525 10.146364 102 V 4.162740 10.185575 103 V 4.175241 10.198835 104 V 4.346841 10.157136 105 V 4.403412 10.282270 106 V 4.667725 10.519857 Total kinetic energy from orbitals= 2.310633878711D+02 Exact polarizability: 69.977 0.000 70.222 0.000 0.006 33.032 Approx polarizability: 105.735 0.000 105.371 0.000 0.009 48.423 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 --- -153.9867 -9.2337 -3.6700 -0.0009 0.0005 0.0006 Low frequencies --- 1.6291 292.3213 479.2328 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4633322 1.0548792 3.8637782 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 -- -153.9857 292.3213 479.2328 Red. masses -- 1.6720 2.3099 2.1419 Frc consts -- 0.0234 0.1163 0.2898 IR Inten -- 0.0000 0.1091 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.20 0.00 0.00 -0.14 2 6 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 -0.04 3 6 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 0.04 4 6 0.00 0.00 0.07 0.00 0.00 0.20 0.00 0.00 0.14 5 6 0.00 0.00 0.07 0.00 0.00 -0.13 0.00 0.00 -0.18 6 6 0.00 0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 0.18 7 1 0.00 0.00 0.16 0.00 0.00 -0.13 0.00 0.00 -0.56 8 1 0.00 0.00 -0.16 0.00 0.00 -0.13 0.00 0.00 0.56 9 1 0.00 0.00 0.15 0.00 0.00 0.47 0.00 0.00 -0.06 10 1 0.00 0.00 -0.15 0.00 0.00 0.47 0.00 0.00 0.06 11 1 -0.24 0.15 0.36 0.24 -0.03 -0.22 -0.23 -0.01 0.12 12 1 0.24 -0.15 0.36 -0.24 0.03 -0.22 0.23 0.01 0.12 13 1 0.24 0.15 -0.36 0.24 0.03 -0.22 0.23 -0.01 -0.12 14 1 -0.24 -0.15 -0.36 -0.24 -0.03 -0.22 -0.23 0.01 -0.12 4 5 6 A A A Frequencies -- 524.4568 584.3314 654.1276 Red. masses -- 5.6839 6.4601 1.0749 Frc consts -- 0.9211 1.2996 0.2710 IR Inten -- 2.8355 0.3284 54.7988 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.05 0.00 0.01 0.38 0.00 0.00 0.00 0.04 2 6 0.22 -0.23 0.00 0.21 0.07 0.00 0.00 0.00 0.03 3 6 -0.22 -0.23 0.00 0.21 -0.07 0.00 0.00 0.00 0.03 4 6 -0.16 0.05 0.00 0.01 -0.38 0.00 0.00 0.00 0.04 5 6 -0.21 0.20 0.00 -0.23 -0.04 0.00 0.00 0.00 0.03 6 6 0.21 0.20 0.00 -0.23 0.04 0.00 0.00 0.00 0.03 7 1 -0.30 0.04 0.00 -0.07 0.26 0.00 0.00 0.00 -0.41 8 1 0.30 0.04 0.00 -0.07 -0.26 0.00 0.00 0.00 -0.41 9 1 0.17 0.06 0.00 0.07 -0.38 0.00 0.00 0.00 -0.46 10 1 -0.17 0.06 0.00 0.07 0.38 0.00 0.00 0.00 -0.46 11 1 0.24 -0.15 0.02 0.09 -0.08 0.01 0.19 -0.07 -0.13 12 1 0.24 -0.15 -0.02 0.09 -0.08 -0.01 -0.19 0.07 -0.13 13 1 -0.24 -0.15 -0.02 0.09 0.08 0.01 0.19 0.07 -0.13 14 1 -0.24 -0.15 0.02 0.09 0.08 -0.01 -0.19 -0.07 -0.13 7 8 9 A A A Frequencies -- 785.4378 830.8478 840.8097 Red. masses -- 1.4792 4.2849 1.3530 Frc consts -- 0.5377 1.7427 0.5636 IR Inten -- 0.0000 0.8575 4.6786 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.12 -0.15 0.00 0.00 0.00 -0.08 2 6 0.00 0.00 -0.04 0.24 -0.21 0.00 0.00 0.00 0.09 3 6 0.00 0.00 0.04 0.24 0.21 0.00 0.00 0.00 0.09 4 6 0.00 0.00 0.02 -0.12 0.15 0.00 0.00 0.00 -0.08 5 6 0.00 0.00 0.14 -0.11 0.02 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 -0.14 -0.11 -0.02 0.00 0.00 0.00 -0.01 7 1 0.00 0.00 -0.27 -0.16 -0.04 0.00 0.00 0.00 0.26 8 1 0.00 0.00 0.27 -0.16 0.04 0.00 0.00 0.00 0.26 9 1 0.00 0.00 -0.62 -0.35 0.15 0.00 0.00 0.00 0.14 10 1 0.00 0.00 0.62 -0.35 -0.15 0.00 0.00 0.00 0.14 11 1 -0.11 0.00 0.03 0.20 -0.22 0.02 0.22 -0.34 -0.19 12 1 0.11 0.00 0.03 0.20 -0.22 -0.02 -0.22 0.34 -0.19 13 1 0.11 0.00 -0.03 0.20 0.22 0.02 0.22 0.34 -0.19 14 1 -0.11 0.00 -0.03 0.20 0.22 -0.02 -0.22 -0.34 -0.19 10 11 12 A A A Frequencies -- 920.7734 964.8285 972.5539 Red. masses -- 2.2472 2.9146 6.0921 Frc consts -- 1.1226 1.5986 3.3950 IR Inten -- 10.7501 0.7043 4.4382 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.15 0.00 0.05 -0.11 0.00 -0.02 0.25 0.00 2 6 -0.14 -0.05 0.00 0.03 0.10 0.00 0.25 -0.10 0.00 3 6 0.14 -0.05 0.00 0.03 -0.10 0.00 -0.25 -0.10 0.00 4 6 -0.09 0.15 0.00 0.05 0.11 0.00 0.02 0.25 0.00 5 6 -0.04 -0.04 0.00 -0.12 0.22 0.00 0.28 -0.15 0.00 6 6 0.04 -0.04 0.00 -0.12 -0.22 0.00 -0.28 -0.15 0.00 7 1 -0.16 -0.25 0.00 -0.05 0.37 0.00 0.31 -0.08 0.00 8 1 0.16 -0.25 0.00 -0.05 -0.37 0.00 -0.31 -0.08 0.00 9 1 -0.24 0.15 0.00 0.45 0.12 0.00 -0.09 0.24 0.00 10 1 0.24 0.15 0.00 0.45 -0.12 0.00 0.09 0.24 0.00 11 1 -0.25 -0.27 -0.01 0.07 0.14 -0.01 0.19 -0.10 0.03 12 1 -0.26 -0.27 0.01 0.08 0.14 0.01 0.19 -0.11 -0.03 13 1 0.26 -0.27 0.01 0.08 -0.14 -0.01 -0.19 -0.11 -0.03 14 1 0.25 -0.27 -0.01 0.07 -0.14 0.01 -0.19 -0.10 0.03 13 14 15 A A A Frequencies -- 982.6467 996.7788 1041.0867 Red. masses -- 1.2389 1.2148 1.9502 Frc consts -- 0.7048 0.7111 1.2454 IR Inten -- 0.3832 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 -0.12 2 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.17 3 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.17 4 6 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.12 5 6 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 -0.02 6 6 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 0.02 7 1 0.00 0.00 0.52 0.00 0.00 0.57 0.00 0.00 -0.09 8 1 0.00 0.00 0.52 0.00 0.00 -0.57 0.00 0.00 0.09 9 1 0.00 0.00 -0.46 0.00 0.00 -0.40 0.00 0.00 -0.25 10 1 0.00 0.00 -0.46 0.00 0.00 0.40 0.00 0.00 0.25 11 1 0.02 0.03 0.01 -0.07 0.00 0.02 0.40 -0.10 -0.14 12 1 -0.02 -0.03 0.01 0.07 0.00 0.02 -0.40 0.10 -0.14 13 1 0.02 -0.03 0.01 0.07 0.00 -0.02 -0.40 -0.10 0.14 14 1 -0.02 0.03 0.01 -0.07 0.00 -0.02 0.40 0.10 0.14 16 17 18 A A A Frequencies -- 1096.3620 1205.5635 1221.3288 Red. masses -- 1.9662 1.0178 1.0919 Frc consts -- 1.3925 0.8716 0.9596 IR Inten -- 2.1155 0.5564 0.0523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 2 6 0.07 0.16 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 3 6 0.07 -0.16 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 4 6 -0.06 0.05 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 -0.01 -0.07 0.00 -0.01 -0.01 0.00 0.01 0.03 0.00 6 6 -0.01 0.07 0.00 -0.01 0.01 0.00 -0.01 0.03 0.00 7 1 -0.20 -0.42 0.00 -0.22 -0.39 0.00 0.21 0.38 0.00 8 1 -0.20 0.42 0.00 -0.22 0.39 0.00 -0.21 0.38 0.00 9 1 -0.12 0.05 0.00 0.45 0.01 0.00 -0.54 -0.05 0.00 10 1 -0.12 -0.05 0.00 0.45 -0.01 0.00 0.54 -0.05 0.00 11 1 0.16 0.29 -0.01 -0.11 -0.19 0.00 -0.02 -0.07 0.00 12 1 0.16 0.29 0.01 -0.11 -0.19 0.00 -0.02 -0.07 0.00 13 1 0.16 -0.29 -0.01 -0.11 0.19 0.00 0.02 -0.07 0.00 14 1 0.16 -0.29 0.01 -0.11 0.19 0.00 0.02 -0.07 0.00 19 20 21 A A A Frequencies -- 1240.1076 1301.4861 1368.6976 Red. masses -- 1.1084 1.0806 1.6409 Frc consts -- 1.0043 1.0784 1.8111 IR Inten -- 2.3408 0.0001 0.0249 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.03 0.06 0.04 0.00 2 6 0.00 0.00 0.04 0.00 0.00 0.05 -0.06 -0.13 0.00 3 6 0.00 0.00 0.04 0.00 0.00 -0.05 -0.06 0.13 0.00 4 6 0.00 0.00 -0.05 0.00 0.00 -0.03 0.06 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 7 1 0.00 0.00 0.07 0.00 0.00 0.03 -0.14 -0.18 0.00 8 1 0.00 0.00 0.07 0.00 0.00 -0.03 -0.14 0.18 0.00 9 1 0.00 0.00 0.07 0.00 0.00 0.02 0.15 -0.04 0.00 10 1 0.00 0.00 0.07 0.00 0.00 -0.02 0.15 0.04 0.00 11 1 0.31 0.38 0.00 -0.18 -0.46 -0.02 0.28 0.35 -0.01 12 1 -0.31 -0.38 0.00 0.19 0.46 -0.02 0.28 0.34 0.02 13 1 0.31 -0.38 0.00 0.19 -0.46 0.02 0.28 -0.34 -0.02 14 1 -0.31 0.38 0.00 -0.18 0.46 0.02 0.28 -0.35 0.01 22 23 24 A A A Frequencies -- 1377.9594 1416.8685 1462.7630 Red. masses -- 1.3116 1.5855 1.6536 Frc consts -- 1.4673 1.8754 2.0846 IR Inten -- 1.1760 0.9144 0.0380 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.09 -0.04 0.00 0.09 0.04 0.00 2 6 0.06 0.08 0.00 0.10 0.05 0.00 -0.01 0.01 0.00 3 6 -0.06 0.08 0.00 -0.10 0.05 0.00 -0.01 -0.01 0.00 4 6 -0.04 -0.01 0.00 0.09 -0.04 0.00 0.09 -0.04 0.00 5 6 -0.03 -0.04 0.00 0.01 0.06 0.00 0.00 0.14 0.00 6 6 0.03 -0.04 0.00 -0.01 0.06 0.00 0.00 -0.14 0.00 7 1 0.14 0.26 0.00 -0.24 -0.41 0.00 -0.27 -0.35 0.00 8 1 -0.14 0.26 0.00 0.24 -0.41 0.00 -0.27 0.35 0.00 9 1 0.34 -0.01 0.00 -0.31 -0.05 0.00 -0.50 -0.04 0.00 10 1 -0.34 -0.01 0.00 0.31 -0.05 0.00 -0.50 0.04 0.00 11 1 -0.21 -0.31 0.01 -0.16 -0.21 0.05 -0.10 -0.05 0.02 12 1 -0.21 -0.31 -0.01 -0.16 -0.21 -0.05 -0.10 -0.05 -0.02 13 1 0.21 -0.31 -0.01 0.16 -0.21 -0.05 -0.10 0.05 0.02 14 1 0.21 -0.31 0.01 0.16 -0.21 0.05 -0.10 0.05 -0.02 25 26 27 A A A Frequencies -- 1503.6581 1526.5719 1687.7472 Red. masses -- 1.0786 1.0980 6.7149 Frc consts -- 1.4369 1.5076 11.2695 IR Inten -- 0.4699 4.2472 4.1546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.32 -0.16 0.00 2 6 -0.03 0.04 0.00 0.05 -0.04 0.00 -0.02 0.03 0.00 3 6 0.03 0.04 0.00 0.05 0.04 0.00 -0.02 -0.03 0.00 4 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.32 0.16 0.00 5 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.24 -0.26 0.00 6 6 -0.01 0.01 0.00 0.01 0.00 0.00 -0.24 0.26 0.00 7 1 -0.02 -0.05 0.00 0.01 0.01 0.00 -0.06 0.15 0.00 8 1 0.02 -0.05 0.00 0.01 -0.01 0.00 -0.06 -0.15 0.00 9 1 0.00 -0.01 0.00 0.05 0.00 0.00 -0.24 0.18 0.00 10 1 0.00 -0.01 0.00 0.05 0.00 0.00 -0.24 -0.18 0.00 11 1 0.31 -0.24 -0.31 -0.30 0.24 0.32 -0.22 -0.09 0.08 12 1 0.30 -0.24 0.31 -0.30 0.24 -0.32 -0.22 -0.09 -0.08 13 1 -0.30 -0.24 0.31 -0.30 -0.24 0.32 -0.22 0.09 0.08 14 1 -0.31 -0.24 -0.31 -0.30 -0.24 -0.32 -0.22 0.09 -0.08 28 29 30 A A A Frequencies -- 1743.7329 3011.9372 3023.1974 Red. masses -- 5.4744 1.0606 1.1033 Frc consts -- 9.8073 5.6686 5.9412 IR Inten -- 1.1681 30.9183 0.0245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 -0.07 3 6 -0.04 0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 0.07 4 6 0.29 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.26 0.16 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 10 1 0.26 0.16 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 11 1 0.12 -0.01 -0.06 -0.24 0.16 -0.41 0.26 -0.17 0.40 12 1 0.12 -0.01 0.06 -0.24 0.16 0.41 -0.25 0.16 0.38 13 1 -0.12 -0.01 0.06 0.24 0.16 0.41 -0.25 -0.16 -0.38 14 1 -0.12 -0.01 -0.06 0.24 0.16 -0.41 0.26 0.17 -0.40 31 32 33 A A A Frequencies -- 3027.7427 3049.7517 3161.2439 Red. masses -- 1.0608 1.1017 1.0838 Frc consts -- 5.7294 6.0371 6.3813 IR Inten -- 52.5851 52.9430 6.1099 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 0.05 0.00 2 6 -0.04 0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 3 6 -0.04 -0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 0.21 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.38 0.21 0.00 9 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.01 -0.56 0.00 10 1 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 -0.56 0.00 11 1 0.24 -0.15 0.40 -0.26 0.16 -0.39 0.01 0.00 0.01 12 1 0.25 -0.16 -0.41 0.26 -0.17 -0.39 0.01 0.00 -0.01 13 1 0.25 0.16 0.41 -0.26 -0.17 -0.39 -0.01 0.00 -0.01 14 1 0.24 0.15 -0.40 0.26 0.16 -0.39 -0.01 0.00 0.01 34 35 36 A A A Frequencies -- 3165.5183 3183.0296 3195.6083 Red. masses -- 1.0860 1.0955 1.0977 Frc consts -- 6.4118 6.5398 6.6042 IR Inten -- 3.2756 58.7277 27.9319 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.04 0.00 0.00 -0.03 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 0.00 0.00 0.04 0.00 0.00 0.03 0.00 5 6 -0.02 0.01 0.00 -0.05 0.02 0.00 -0.05 0.03 0.00 6 6 -0.02 -0.01 0.00 0.05 0.02 0.00 -0.05 -0.03 0.00 7 1 0.26 -0.14 0.00 0.49 -0.26 0.00 0.56 -0.31 0.00 8 1 0.26 0.14 0.00 -0.49 -0.26 0.00 0.56 0.31 0.00 9 1 -0.01 0.64 0.00 0.01 -0.43 0.00 0.00 -0.29 0.00 10 1 -0.01 -0.64 0.00 -0.01 -0.43 0.00 0.00 0.29 0.00 11 1 0.01 -0.01 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 12 1 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 13 1 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 14 1 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 360.56508 364.18176 702.96104 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00008 Z 0.00000 0.00008 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24022 0.23783 0.12321 Rotational constants (GHZ): 5.00531 4.95561 2.56734 1 imaginary frequencies ignored. Zero-point vibrational energy 322041.3 (Joules/Mol) 76.96973 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 420.58 689.51 754.58 840.72 941.14 (Kelvin) 1130.07 1195.40 1209.74 1324.79 1388.17 1399.29 1413.81 1434.14 1497.89 1577.42 1734.53 1757.22 1784.24 1872.55 1969.25 1982.57 2038.56 2104.59 2163.43 2196.39 2428.29 2508.84 4333.50 4349.70 4356.24 4387.91 4548.32 4554.47 4579.66 4597.76 Zero-point correction= 0.122659 (Hartree/Particle) Thermal correction to Energy= 0.127256 Thermal correction to Enthalpy= 0.128200 Thermal correction to Gibbs Free Energy= 0.094847 Sum of electronic and zero-point Energies= -233.293220 Sum of electronic and thermal Energies= -233.288624 Sum of electronic and thermal Enthalpies= -233.287680 Sum of electronic and thermal Free Energies= -233.321033 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.854 18.031 70.197 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 26.026 Vibrational 78.077 12.069 5.116 Vibration 1 0.688 1.688 1.460 Vibration 2 0.836 1.296 0.712 Vibration 3 0.879 1.196 0.600 Vibration 4 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.236387D-43 -43.626376 -100.453443 Total V=0 0.620526D+13 12.792760 29.456418 Vib (Bot) 0.771901D-56 -56.112439 -129.203665 Vib (Bot) 1 0.653358D+00 -0.184849 -0.425630 Vib (Bot) 2 0.349218D+00 -0.456904 -1.052059 Vib (Bot) 3 0.306514D+00 -0.513550 -1.182492 Vib (Bot) 4 0.259648D+00 -0.585615 -1.348428 Vib (V=0) 0.202627D+01 0.306697 0.706196 Vib (V=0) 1 0.132273D+01 0.121470 0.279694 Vib (V=0) 2 0.110988D+01 0.045276 0.104252 Vib (V=0) 3 0.108647D+01 0.036019 0.082937 Vib (V=0) 4 0.106340D+01 0.026696 0.061469 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.108758D+06 5.036463 11.596885 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137359 -0.000003512 -0.000003106 2 6 -0.000109931 0.000135991 0.000001527 3 6 -0.000109918 -0.000135987 -0.000000474 4 6 0.000137344 0.000003506 0.000003006 5 6 -0.000095461 0.000171305 -0.000003512 6 6 -0.000095458 -0.000171305 0.000003357 7 1 0.000021653 -0.000033628 0.000000972 8 1 0.000021651 0.000033627 -0.000000977 9 1 -0.000002247 -0.000012356 0.000002674 10 1 -0.000002250 0.000012358 -0.000002513 11 1 0.000021433 0.000011327 0.000007501 12 1 0.000027199 0.000011782 -0.000000467 13 1 0.000027074 -0.000011674 -0.000000010 14 1 0.000021552 -0.000011433 -0.000007977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171305 RMS 0.000065909 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000116490 RMS 0.000028711 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 --- -0.00144 0.00705 0.01137 0.01738 0.01761 Eigenvalues --- 0.02549 0.02568 0.03734 0.04164 0.04389 Eigenvalues --- 0.04827 0.08264 0.08491 0.10460 0.11168 Eigenvalues --- 0.11297 0.11333 0.12589 0.12593 0.17645 Eigenvalues --- 0.17840 0.20989 0.25843 0.26938 0.29183 Eigenvalues --- 0.31796 0.32278 0.33142 0.33494 0.33786 Eigenvalues --- 0.35578 0.35579 0.35899 0.35902 0.58134 Eigenvalues --- 0.58808 Eigenvalue 1 is -1.44D-03 should be greater than 0.000000 Eigenvector: D16 D15 D19 D18 D14 1 -0.26687 -0.26684 -0.26684 -0.26681 -0.26420 D13 D12 D17 D11 D20 1 -0.26420 -0.26417 -0.26417 -0.26152 0.18979 Angle between quadratic step and forces= 77.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00075244 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85532 -0.00007 0.00000 -0.00035 -0.00035 2.85497 R2 2.53140 0.00009 0.00000 0.00021 0.00021 2.53161 R3 2.05732 0.00001 0.00000 0.00004 0.00004 2.05736 R4 2.94891 0.00012 0.00000 0.00052 0.00052 2.94943 R5 2.07755 0.00002 0.00000 0.00009 0.00009 2.07764 R6 2.07752 0.00002 0.00000 0.00005 0.00005 2.07757 R7 2.85532 -0.00007 0.00000 -0.00035 -0.00035 2.85497 R8 2.07752 0.00002 0.00000 0.00005 0.00005 2.07757 R9 2.07754 0.00002 0.00000 0.00009 0.00009 2.07764 R10 2.53140 0.00009 0.00000 0.00021 0.00021 2.53161 R11 2.05732 0.00001 0.00000 0.00004 0.00004 2.05736 R12 2.77268 -0.00009 0.00000 -0.00036 -0.00036 2.77232 R13 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05517 R14 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05517 A1 2.14984 0.00001 0.00000 0.00009 0.00009 2.14994 A2 2.03317 0.00000 0.00000 0.00005 0.00005 2.03323 A3 2.10017 -0.00001 0.00000 -0.00015 -0.00015 2.10002 A4 2.01556 -0.00001 0.00000 -0.00008 -0.00008 2.01548 A5 1.89014 0.00001 0.00000 0.00016 0.00016 1.89030 A6 1.89023 0.00001 0.00000 0.00022 0.00022 1.89045 A7 1.91627 0.00000 0.00000 0.00000 0.00000 1.91627 A8 1.91621 0.00000 0.00000 -0.00009 -0.00009 1.91611 A9 1.82562 -0.00001 0.00000 -0.00021 -0.00021 1.82541 A10 2.01556 -0.00001 0.00000 -0.00008 -0.00008 2.01548 A11 1.91621 0.00000 0.00000 -0.00009 -0.00009 1.91611 A12 1.91627 0.00000 0.00000 0.00000 0.00000 1.91627 A13 1.89023 0.00001 0.00000 0.00022 0.00022 1.89045 A14 1.89015 0.00001 0.00000 0.00015 0.00015 1.89030 A15 1.82562 -0.00001 0.00000 -0.00021 -0.00021 1.82541 A16 2.14984 0.00001 0.00000 0.00009 0.00009 2.14994 A17 2.03317 0.00000 0.00000 0.00005 0.00005 2.03323 A18 2.10017 -0.00001 0.00000 -0.00015 -0.00015 2.10002 A19 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A20 2.10050 -0.00004 0.00000 -0.00041 -0.00041 2.10009 A21 2.06491 0.00004 0.00000 0.00042 0.00042 2.06533 A22 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A23 2.10050 -0.00004 0.00000 -0.00041 -0.00041 2.10009 A24 2.06491 0.00004 0.00000 0.00042 0.00042 2.06533 D1 0.00121 0.00000 0.00000 0.00121 0.00121 0.00242 D2 -2.15521 0.00000 0.00000 0.00114 0.00114 -2.15407 D3 2.15761 0.00000 0.00000 0.00120 0.00120 2.15881 D4 -3.14065 0.00000 0.00000 0.00099 0.00099 -3.13966 D5 0.98612 0.00000 0.00000 0.00092 0.00092 0.98704 D6 -0.98424 0.00000 0.00000 0.00098 0.00098 -0.98327 D7 -0.00011 0.00000 0.00000 -0.00010 -0.00010 -0.00021 D8 3.14139 0.00000 0.00000 -0.00017 -0.00017 3.14123 D9 -3.14144 0.00000 0.00000 0.00013 0.00013 -3.14131 D10 0.00007 0.00000 0.00000 0.00007 0.00007 0.00013 D11 -0.00165 0.00000 0.00000 -0.00168 -0.00168 -0.00333 D12 -2.14433 -0.00001 0.00000 -0.00183 -0.00183 -2.14616 D13 2.14096 0.00000 0.00000 -0.00153 -0.00153 2.13943 D14 2.14096 0.00000 0.00000 -0.00153 -0.00153 2.13943 D15 -0.00172 0.00000 0.00000 -0.00168 -0.00168 -0.00340 D16 -1.99961 0.00001 0.00000 -0.00138 -0.00138 -2.00099 D17 -2.14433 -0.00001 0.00000 -0.00183 -0.00183 -2.14616 D18 1.99618 -0.00001 0.00000 -0.00198 -0.00198 1.99419 D19 -0.00172 0.00000 0.00000 -0.00168 -0.00168 -0.00340 D20 0.00120 0.00000 0.00000 0.00122 0.00122 0.00242 D21 -3.14065 0.00000 0.00000 0.00100 0.00100 -3.13966 D22 2.15760 0.00000 0.00000 0.00121 0.00121 2.15881 D23 -0.98425 0.00000 0.00000 0.00099 0.00099 -0.98327 D24 -2.15523 0.00000 0.00000 0.00116 0.00116 -2.15407 D25 0.98611 0.00000 0.00000 0.00093 0.00093 0.98704 D26 -0.00010 0.00000 0.00000 -0.00011 -0.00011 -0.00021 D27 3.14139 0.00000 0.00000 -0.00017 -0.00017 3.14123 D28 -3.14143 0.00000 0.00000 0.00012 0.00012 -3.14131 D29 0.00007 0.00000 0.00000 0.00006 0.00006 0.00013 D30 -0.00051 0.00000 0.00000 -0.00052 -0.00052 -0.00103 D31 3.14117 0.00000 0.00000 -0.00046 -0.00046 3.14071 D32 3.14118 0.00000 0.00000 -0.00046 -0.00046 3.14071 D33 -0.00033 0.00000 0.00000 -0.00040 -0.00040 -0.00073 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002155 0.001800 NO RMS Displacement 0.000752 0.001200 YES Predicted change in Energy=-2.291876D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RB3LYP|6-31G(d)|C6H8|AS6115|22-Feb -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||cyclohexadiene min b3lyp||0,1|C,-0.1358194637,1.4303394018,-0 .0003071317|C,1.22814924,0.7802476605,0.0004404937|C,1.2281500002,-0.7 802466214,-0.0004746722|C,-0.13581806,-1.4303396617,0.0002724659|C,-1. 2799335619,-0.7336198424,0.0002855007|C,-1.2799342888,0.7336184772,-0. 0003097217|H,-2.2374068231,-1.249394528,0.0006535374|H,-2.2374080495,1 .249392233,-0.0006753538|H,-0.1549880228,-2.5188575231,0.0005642086|H, -0.1549904367,2.5188572398,-0.0006071217|H,1.7872226732,1.1520375875,0 .8709965706|H,1.7887259143,1.1529881939,-0.8687225842|H,1.7887229102,- 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 11:45:44 2018.