Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6580. 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 17-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jag115\Desktop\transition_state_lab\two\cyclohexadiene _optfreq_b3lyp631gd_MOs.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.28346 0.73089 0.00001 C 1.28349 -0.73083 0.00004 C 0.13362 -1.42106 -0.00003 C -1.21762 -0.77144 -0.00003 C -1.21765 0.77139 0.00006 C 0.13355 1.42106 -0.00006 H 2.25341 1.2234 -0.00001 H 2.25347 -1.22331 0.00008 H 0.11664 -2.50972 -0.00009 H -1.78327 -1.13574 -0.88395 H -1.78345 1.13576 -0.88374 H 0.11653 2.50972 -0.00017 H -1.78327 -1.1358 0.88387 H -1.7832 1.13563 0.88407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4617 estimate D2E/DX2 ! ! R2 R(1,6) 1.3411 estimate D2E/DX2 ! ! R3 R(1,7) 1.0878 estimate D2E/DX2 ! ! R4 R(2,3) 1.3411 estimate D2E/DX2 ! ! R5 R(2,8) 1.0878 estimate D2E/DX2 ! ! R6 R(3,4) 1.4993 estimate D2E/DX2 ! ! R7 R(3,9) 1.0888 estimate D2E/DX2 ! ! R8 R(4,5) 1.5428 estimate D2E/DX2 ! ! R9 R(4,10) 1.1109 estimate D2E/DX2 ! ! R10 R(4,13) 1.1109 estimate D2E/DX2 ! ! R11 R(5,6) 1.4993 estimate D2E/DX2 ! ! R12 R(5,11) 1.1109 estimate D2E/DX2 ! ! R13 R(5,14) 1.1109 estimate D2E/DX2 ! ! R14 R(6,12) 1.0888 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.9735 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.9191 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.1074 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.9736 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.9191 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.1073 estimate D2E/DX2 ! ! A7 A(2,3,4) 123.3487 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.8682 estimate D2E/DX2 ! ! A9 A(4,3,9) 114.7831 estimate D2E/DX2 ! ! A10 A(3,4,5) 115.6777 estimate D2E/DX2 ! ! A11 A(3,4,10) 108.4712 estimate D2E/DX2 ! ! A12 A(3,4,13) 108.4699 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.1461 estimate D2E/DX2 ! ! A14 A(5,4,13) 109.1444 estimate D2E/DX2 ! ! A15 A(10,4,13) 105.4432 estimate D2E/DX2 ! ! A16 A(4,5,6) 115.6777 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.1461 estimate D2E/DX2 ! ! A18 A(4,5,14) 109.1446 estimate D2E/DX2 ! ! A19 A(6,5,11) 108.4722 estimate D2E/DX2 ! ! A20 A(6,5,14) 108.4693 estimate D2E/DX2 ! ! A21 A(11,5,14) 105.4425 estimate D2E/DX2 ! ! A22 A(1,6,5) 123.3487 estimate D2E/DX2 ! ! A23 A(1,6,12) 121.868 estimate D2E/DX2 ! ! A24 A(5,6,12) 114.7833 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0019 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.999 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9955 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0016 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0068 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9943 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9959 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0051 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.9944 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.9979 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.0026 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0001 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 122.9756 estimate D2E/DX2 ! ! D15 D(2,3,4,13) -122.9725 estimate D2E/DX2 ! ! D16 D(9,3,4,5) -179.9996 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -57.0239 estimate D2E/DX2 ! ! D18 D(9,3,4,13) 57.028 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0077 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 122.628 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -122.6076 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -122.6113 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 0.009 estimate D2E/DX2 ! ! D24 D(10,4,5,14) 114.7734 estimate D2E/DX2 ! ! D25 D(13,4,5,6) 122.6236 estimate D2E/DX2 ! ! D26 D(13,4,5,11) -114.7561 estimate D2E/DX2 ! ! D27 D(13,4,5,14) 0.0083 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -0.0114 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 179.9896 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -122.9879 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 57.0131 estimate D2E/DX2 ! ! D32 D(14,5,6,1) 122.9608 estimate D2E/DX2 ! ! D33 D(14,5,6,12) -57.0382 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283460 0.730885 0.000007 2 6 0 1.283490 -0.730831 0.000041 3 6 0 0.133616 -1.421057 -0.000027 4 6 0 -1.217615 -0.771437 -0.000029 5 6 0 -1.217648 0.771385 0.000055 6 6 0 0.133553 1.421063 -0.000055 7 1 0 2.253414 1.223403 -0.000009 8 1 0 2.253465 -1.223309 0.000075 9 1 0 0.116640 -2.509718 -0.000093 10 1 0 -1.783265 -1.135736 -0.883951 11 1 0 -1.783452 1.135756 -0.883737 12 1 0 0.116533 2.509724 -0.000173 13 1 0 -1.783274 -1.135802 0.883866 14 1 0 -1.783195 1.135634 0.884073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461716 0.000000 3 C 2.439876 1.341127 0.000000 4 C 2.917593 2.501435 1.499277 0.000000 5 C 2.501436 2.917592 2.575406 1.542822 0.000000 6 C 1.341131 2.439878 2.842120 2.575405 1.499275 7 H 1.087835 2.181693 3.389205 4.003427 3.500370 8 H 2.181693 1.087836 2.129052 3.500369 4.003427 9 H 3.444267 2.127435 1.088793 2.191314 3.542028 10 H 3.697358 3.217200 2.130062 1.110852 2.176810 11 H 3.217277 3.697478 3.315628 2.176809 1.110850 12 H 2.127437 3.444268 3.930818 3.542029 2.191315 13 H 3.697375 3.217171 2.130048 1.110857 2.176791 14 H 3.217105 3.697264 3.315489 2.176795 1.110859 6 7 8 9 10 6 C 0.000000 7 H 2.129056 0.000000 8 H 3.389208 2.446712 0.000000 9 H 3.930817 4.301395 2.494167 0.000000 10 H 3.315522 4.758326 4.133323 2.505728 0.000000 11 H 2.130071 4.133394 4.758467 4.204837 2.271492 12 H 1.088794 2.494170 4.301397 5.019442 4.204721 13 H 3.315585 4.758354 4.133280 2.505734 1.767817 14 H 2.130041 4.133221 4.758223 4.204725 2.878373 11 12 13 14 11 H 0.000000 12 H 2.505677 0.000000 13 H 2.878263 4.204837 0.000000 14 H 1.767810 2.505789 2.271436 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283461 0.730884 0.000007 2 6 0 1.283489 -0.730832 0.000041 3 6 0 0.133615 -1.421057 -0.000027 4 6 0 -1.217616 -0.771436 -0.000029 5 6 0 -1.217647 0.771386 0.000055 6 6 0 0.133554 1.421063 -0.000055 7 1 0 2.253415 1.223401 -0.000009 8 1 0 2.253464 -1.223311 0.000075 9 1 0 0.116638 -2.509718 -0.000093 10 1 0 -1.783266 -1.135734 -0.883951 11 1 0 -1.783451 1.135758 -0.883737 12 1 0 0.116535 2.509724 -0.000173 13 1 0 -1.783275 -1.135800 0.883866 14 1 0 -1.783194 1.135636 0.884073 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0725843 4.9688780 2.5911672 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.425389070948 1.381170281982 0.000013099238 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.425389070948 1.381170281982 0.000013099238 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.425389070948 1.381170281982 0.000013099238 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.425389070948 1.381170281982 0.000013099238 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.425443254160 -1.381072642125 0.000077349926 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 2.425443254160 -1.381072642125 0.000077349926 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 2.425443254160 -1.381072642125 0.000077349926 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.425443254160 -1.381072642125 0.000077349926 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.252495122282 -2.685408778528 -0.000051151451 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.252495122282 -2.685408778528 -0.000051151451 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.252495122282 -2.685408778528 -0.000051151451 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.252495122282 -2.685408778528 -0.000051151451 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.300960295116 -1.457802569125 -0.000054930903 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.300960295116 -1.457802569125 -0.000054930903 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.300960295116 -1.457802569125 -0.000054930903 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.300960295116 -1.457802569125 -0.000054930903 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.301020008314 1.457708482722 0.000103806092 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 -2.301020008314 1.457708482722 0.000103806092 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 -2.301020008314 1.457708482722 0.000103806092 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.301020008314 1.457708482722 0.000103806092 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.252380947132 2.685419658375 -0.000104063782 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 0.252380947132 2.685419658375 -0.000104063782 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 0.252380947132 2.685419658375 -0.000104063782 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.252380947132 2.685419658375 -0.000104063782 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.258337337695 2.311892752880 -0.000017136380 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 4.258337337695 2.311892752880 -0.000017136380 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 4.258429514723 -2.311722853250 0.000141600615 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 4.258429514723 -2.311722853250 0.000141600615 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.220413263109 -4.742679890947 -0.000175873375 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 0.220413263109 -4.742679890947 -0.000175873375 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.369884507386 -2.146226938850 -1.670425433735 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -3.369884507386 -2.146226938850 -1.670425433735 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.370233987878 2.146270854510 -1.670021032343 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 -3.370233987878 2.146270854510 -1.670021032343 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.220219676691 4.742690829137 -0.000327051466 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.220219676691 4.742690829137 -0.000327051466 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.369901515034 -2.146351660759 1.670264549324 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 -3.369901515034 -2.146351660759 1.670264549324 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.369748328471 2.146040307481 1.670655722634 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 -3.369748328471 2.146040307481 1.670655722634 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 217.7499523769 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= 9.71D-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) = -233.414656537 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 -10.18707 -10.18023 -10.18022 -10.17671 Alpha occ. eigenvalues -- -10.17638 -0.82844 -0.73704 -0.73613 -0.61347 Alpha occ. eigenvalues -- -0.58558 -0.49862 -0.46650 -0.45171 -0.42142 Alpha occ. eigenvalues -- -0.40736 -0.38162 -0.36039 -0.32744 -0.31553 Alpha occ. eigenvalues -- -0.30257 -0.19967 Alpha virt. eigenvalues -- -0.01669 0.08819 0.10741 0.12555 0.12812 Alpha virt. eigenvalues -- 0.14599 0.16954 0.17169 0.19619 0.22989 Alpha virt. eigenvalues -- 0.23849 0.25390 0.27466 0.34753 0.45800 Alpha virt. eigenvalues -- 0.48642 0.52135 0.54066 0.54145 0.58376 Alpha virt. eigenvalues -- 0.59353 0.61486 0.63673 0.63736 0.64446 Alpha virt. eigenvalues -- 0.66772 0.68825 0.70439 0.70966 0.77006 Alpha virt. eigenvalues -- 0.83912 0.85191 0.85842 0.87685 0.87864 Alpha virt. eigenvalues -- 0.91424 0.91930 0.93723 0.93935 0.94542 Alpha virt. eigenvalues -- 0.97264 1.06360 1.12697 1.18851 1.20895 Alpha virt. eigenvalues -- 1.27107 1.33522 1.46673 1.48198 1.50693 Alpha virt. eigenvalues -- 1.51575 1.69779 1.71489 1.83408 1.84281 Alpha virt. eigenvalues -- 1.89257 1.89698 1.90810 1.99826 2.01010 Alpha virt. eigenvalues -- 2.02174 2.12405 2.16227 2.19622 2.21940 Alpha virt. eigenvalues -- 2.23207 2.33595 2.35589 2.43108 2.49063 Alpha virt. eigenvalues -- 2.55456 2.59688 2.64351 2.66749 2.69601 Alpha virt. eigenvalues -- 2.73221 2.98699 3.23303 4.08401 4.16656 Alpha virt. eigenvalues -- 4.17498 4.34742 4.40405 4.67654 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18726 -10.18707 -10.18023 -10.18022 -10.17671 1 1 C 1S 0.00026 -0.00067 0.08187 0.07691 0.69738 2 2S -0.00011 -0.00026 0.00351 0.00338 0.03464 3 2PX 0.00011 -0.00002 0.00026 0.00025 -0.00008 4 2PY 0.00001 0.00004 -0.00018 -0.00004 0.00007 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00031 0.00455 0.00627 0.00190 -0.00807 7 3PX -0.00007 -0.00233 -0.00374 -0.00121 0.00120 8 3PY 0.00035 -0.00198 -0.00044 0.00029 -0.00068 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00001 -0.00004 -0.00097 -0.00089 -0.00657 11 4YY 0.00002 -0.00002 -0.00099 -0.00091 -0.00686 12 4ZZ -0.00009 -0.00007 -0.00095 -0.00087 -0.00683 13 4XY -0.00004 0.00001 0.00002 0.00006 -0.00006 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 0.00026 0.00067 -0.06930 0.08841 0.69657 17 2S -0.00011 0.00026 -0.00296 0.00387 0.03459 18 2PX 0.00011 0.00002 -0.00022 0.00029 -0.00008 19 2PY -0.00001 0.00004 -0.00017 0.00007 -0.00008 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00031 -0.00455 -0.00591 0.00283 -0.00805 22 3PX -0.00007 0.00233 0.00351 -0.00176 0.00120 23 3PY -0.00035 -0.00198 -0.00048 -0.00022 0.00068 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00001 0.00004 0.00082 -0.00102 -0.00656 26 4YY 0.00002 0.00002 0.00085 -0.00105 -0.00686 27 4ZZ -0.00009 0.00007 0.00081 -0.00101 -0.00682 28 4XY 0.00004 0.00001 0.00001 -0.00007 0.00006 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 0.01283 0.01321 -0.64291 0.74785 -0.08322 32 2S 0.00040 0.00026 -0.03225 0.03717 -0.00462 33 2PX 0.00016 0.00008 0.00015 -0.00011 -0.00021 34 2PY -0.00016 -0.00005 -0.00014 0.00007 -0.00021 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00293 0.00725 0.01288 -0.01103 0.00471 37 3PX -0.00181 -0.00178 -0.00001 0.00016 0.00117 38 3PY 0.00123 0.00353 0.00336 -0.00147 0.00150 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00041 -0.00041 0.00593 -0.00690 0.00058 41 4YY -0.00021 -0.00026 0.00599 -0.00702 0.00066 42 4ZZ -0.00029 -0.00030 0.00609 -0.00724 0.00067 43 4XY 0.00010 0.00009 -0.00009 0.00013 -0.00001 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 0.70185 0.70235 0.01244 -0.01394 0.00125 47 2S 0.03519 0.03605 0.00096 -0.00090 0.00001 48 2PX 0.00003 0.00001 0.00013 -0.00022 -0.00004 49 2PY -0.00006 0.00006 -0.00007 0.00000 0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.01049 -0.02134 -0.00562 0.00290 -0.00043 52 3PX -0.00073 -0.00225 -0.00254 0.00153 -0.00026 53 3PY 0.00121 -0.00284 -0.00088 -0.00014 -0.00008 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00645 -0.00621 0.00013 -0.00013 0.00003 56 4YY -0.00668 -0.00598 0.00006 -0.00005 0.00001 57 4ZZ -0.00635 -0.00605 -0.00003 0.00003 -0.00005 58 4XY 0.00001 -0.00005 -0.00016 0.00017 -0.00003 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 0.70209 -0.70211 -0.01440 -0.01190 0.00125 62 2S 0.03520 -0.03604 -0.00109 -0.00074 0.00001 63 2PX 0.00003 -0.00001 -0.00016 -0.00019 -0.00004 64 2PY 0.00006 0.00006 -0.00007 0.00001 -0.00001 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.01050 0.02133 0.00599 0.00202 -0.00043 67 3PX -0.00073 0.00225 0.00274 0.00113 -0.00027 68 3PY -0.00121 -0.00284 -0.00085 0.00028 0.00008 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00645 0.00621 -0.00015 -0.00011 0.00003 71 4YY -0.00668 0.00598 -0.00007 -0.00004 0.00001 72 4ZZ -0.00635 0.00605 0.00003 0.00002 -0.00005 73 4XY -0.00001 -0.00005 -0.00019 -0.00014 0.00003 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 0.01283 -0.01321 0.74864 0.64198 -0.08330 77 2S 0.00040 -0.00026 0.03750 0.03186 -0.00462 78 2PX 0.00016 -0.00008 -0.00016 -0.00009 -0.00021 79 2PY 0.00016 -0.00005 -0.00015 -0.00005 0.00021 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00293 -0.00725 -0.01440 -0.00895 0.00472 82 3PX -0.00181 0.00178 0.00004 0.00016 0.00117 83 3PY -0.00123 0.00353 0.00354 0.00095 -0.00150 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00041 0.00041 -0.00691 -0.00592 0.00058 86 4YY -0.00021 0.00026 -0.00699 -0.00604 0.00066 87 4ZZ -0.00029 0.00030 -0.00711 -0.00624 0.00067 88 4XY -0.00010 0.00009 -0.00011 -0.00011 0.00001 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 -0.00005 -0.00031 92 2S 0.00007 0.00069 0.00083 0.00038 0.00117 93 8 H 1S -0.00003 -0.00010 -0.00004 -0.00004 -0.00031 94 2S 0.00007 -0.00069 -0.00076 0.00050 0.00117 95 9 H 1S -0.00006 0.00002 0.00030 -0.00029 0.00002 96 2S 0.00041 0.00063 -0.00054 0.00127 0.00016 97 10 H 1S -0.00007 0.00029 0.00018 -0.00010 0.00002 98 2S 0.00189 0.00200 -0.00041 0.00027 -0.00003 99 11 H 1S -0.00007 -0.00029 -0.00019 -0.00007 0.00002 100 2S 0.00190 -0.00200 0.00044 0.00020 -0.00003 101 12 H 1S -0.00006 -0.00002 -0.00034 -0.00024 0.00002 102 2S 0.00041 -0.00063 0.00072 0.00117 0.00016 103 13 H 1S -0.00007 0.00029 0.00018 -0.00010 0.00002 104 2S 0.00189 0.00200 -0.00041 0.00027 -0.00003 105 14 H 1S -0.00007 -0.00029 -0.00020 -0.00007 0.00002 106 2S 0.00190 -0.00200 0.00044 0.00020 -0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -10.17638 -0.82844 -0.73704 -0.73613 -0.61347 1 1 C 1S -0.69765 -0.09452 0.10648 -0.06992 -0.08318 2 2S -0.03531 0.18032 -0.20795 0.13875 0.16898 3 2PX 0.00018 -0.05264 -0.00008 -0.06244 -0.01484 4 2PY 0.00031 -0.02133 0.04084 0.08122 0.10296 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 3S 0.01873 0.11820 -0.14836 0.09140 0.12619 7 3PX -0.00467 -0.00433 -0.01083 0.00985 0.02777 8 3PY -0.00336 -0.00395 0.00761 0.01900 0.03011 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00627 0.00287 0.00102 0.00650 0.00397 11 4YY 0.00609 0.00303 -0.00539 -0.00701 -0.00781 12 4ZZ 0.00653 -0.01049 0.01085 -0.00637 -0.00686 13 4XY 0.00017 -0.00051 -0.00098 -0.00499 0.00005 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 0.69845 -0.09452 0.10652 0.06986 0.08318 17 2S 0.03535 0.18032 -0.20802 -0.13864 -0.16898 18 2PX -0.00018 -0.05264 -0.00005 0.06244 0.01484 19 2PY 0.00031 0.02133 -0.04080 0.08125 0.10296 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01874 0.11820 -0.14841 -0.09132 -0.12619 22 3PX 0.00467 -0.00433 -0.01083 -0.00985 -0.02777 23 3PY -0.00336 0.00395 -0.00760 0.01901 0.03011 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00627 0.00287 0.00101 -0.00650 -0.00397 26 4YY -0.00610 0.00303 -0.00538 0.00701 0.00781 27 4ZZ -0.00653 -0.01049 0.01085 0.00636 0.00686 28 4XY 0.00017 0.00051 0.00097 -0.00499 0.00005 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 -0.07627 -0.09374 0.01444 0.12670 0.01783 32 2S -0.00436 0.17850 -0.02781 -0.24691 -0.03546 33 2PX -0.00013 0.00793 -0.11168 -0.01213 -0.18189 34 2PY -0.00017 0.05252 -0.01370 -0.01815 -0.01184 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 3S 0.00916 0.11576 -0.02577 -0.19462 -0.04440 37 3PX 0.00117 -0.00279 -0.02064 0.00244 -0.04450 38 3PY 0.00388 0.00325 -0.00693 0.00357 -0.00564 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00039 0.00356 0.00258 -0.00321 0.00271 41 4YY 0.00050 0.00196 -0.00028 -0.00069 -0.00019 42 4ZZ 0.00058 -0.01025 0.00159 0.01243 0.00150 43 4XY -0.00004 0.00083 -0.00951 -0.00127 -0.00824 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 0.00090 -0.08919 -0.11020 0.06650 -0.09820 47 2S 0.00032 0.16689 0.21344 -0.12807 0.19863 48 2PX -0.00006 0.03724 -0.02443 -0.04542 -0.01878 49 2PY 0.00002 0.01945 0.03962 0.06680 -0.10272 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 51 3S -0.00404 0.13016 0.18291 -0.11281 0.19213 52 3PX -0.00143 0.00578 -0.01037 -0.00605 -0.01432 53 3PY -0.00101 0.00350 0.00607 0.01585 -0.04169 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00008 0.00182 -0.00578 -0.00611 -0.00096 56 4YY 0.00005 0.00173 0.00400 0.00715 -0.01076 57 4ZZ 0.00007 -0.00343 0.00015 0.00046 0.00520 58 4XY -0.00003 -0.00064 0.00125 0.00418 0.00200 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 -0.00089 -0.08919 -0.11023 -0.06645 0.09819 62 2S -0.00032 0.16689 0.21351 0.12796 -0.19863 63 2PX 0.00006 0.03724 -0.02440 0.04543 0.01879 64 2PY 0.00002 -0.01944 -0.03958 0.06682 -0.10272 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 66 3S 0.00404 0.13016 0.18297 0.11271 -0.19213 67 3PX 0.00143 0.00578 -0.01037 0.00605 0.01433 68 3PY -0.00101 -0.00350 -0.00606 0.01586 -0.04169 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00008 0.00182 -0.00578 0.00611 0.00096 71 4YY -0.00005 0.00173 0.00400 -0.00715 0.01076 72 4ZZ -0.00007 -0.00343 0.00015 -0.00046 -0.00520 73 4XY -0.00003 0.00064 -0.00125 0.00419 0.00200 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 0.07617 -0.09374 0.01437 -0.12671 -0.01782 77 2S 0.00435 0.17850 -0.02768 0.24692 0.03545 78 2PX 0.00013 0.00793 -0.11168 0.01219 0.18189 79 2PY -0.00017 -0.05252 0.01369 -0.01815 -0.01183 80 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 81 3S -0.00916 0.11576 -0.02566 0.19464 0.04440 82 3PX -0.00117 -0.00279 -0.02064 -0.00243 0.04450 83 3PY 0.00388 -0.00325 0.00693 0.00357 -0.00564 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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100 2S -0.00016 0.00008 -0.00004 0.00032 0.00000 101 12 H 1S 0.00775 -0.00073 0.00001 0.00000 0.00000 102 2S 0.00689 -0.00084 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00002 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00001 0.00000 -0.00001 0.00007 0.00000 106 2S -0.00016 0.00008 -0.00004 0.00032 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 0.00000 0.00000 -0.00001 -0.00095 0.21700 96 2S 0.00000 -0.00015 -0.00109 -0.00600 0.11512 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00001 0.00000 -0.00017 -0.00031 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 101 12 H 1S -0.00001 -0.00095 0.00000 0.00000 0.00000 102 2S -0.00109 -0.00600 0.00000 -0.00015 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 0.00001 0.00000 -0.00017 -0.00031 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 96 97 98 99 100 96 2S 0.16253 97 10 H 1S -0.00019 0.21406 98 2S -0.00027 0.11444 0.15917 99 11 H 1S 0.00000 -0.00006 -0.00208 0.21406 100 2S -0.00014 -0.00208 -0.00891 0.11444 0.15917 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00031 102 2S 0.00001 0.00000 -0.00014 -0.00019 -0.00027 103 13 H 1S -0.00019 -0.00043 -0.00761 0.00000 0.00043 104 2S -0.00027 -0.00761 -0.02437 0.00043 0.00397 105 14 H 1S 0.00000 0.00000 0.00043 -0.00043 -0.00761 106 2S -0.00014 0.00043 0.00397 -0.00761 -0.02437 101 102 103 104 105 101 12 H 1S 0.21700 102 2S 0.11512 0.16253 103 13 H 1S 0.00000 0.00000 0.21406 104 2S 0.00000 -0.00014 0.11444 0.15917 105 14 H 1S -0.00001 -0.00019 -0.00006 -0.00208 0.21406 106 2S -0.00031 -0.00026 -0.00208 -0.00891 0.11444 106 106 2S 0.15917 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.70806 3 2PX 0.76187 4 2PY 0.73650 5 2PZ 0.57630 6 3S 0.50089 7 3PX 0.19896 8 3PY 0.19594 9 3PZ 0.43859 10 4XX 0.01143 11 4YY 0.00175 12 4ZZ -0.02430 13 4XY 0.01213 14 4XZ 0.00334 15 4YZ 0.00529 16 2 C 1S 1.99185 17 2S 0.70806 18 2PX 0.76187 19 2PY 0.73650 20 2PZ 0.57630 21 3S 0.50089 22 3PX 0.19896 23 3PY 0.19594 24 3PZ 0.43859 25 4XX 0.01143 26 4YY 0.00175 27 4ZZ -0.02430 28 4XY 0.01213 29 4XZ 0.00334 30 4YZ 0.00529 31 3 C 1S 1.99188 32 2S 0.70818 33 2PX 0.74980 34 2PY 0.73964 35 2PZ 0.56409 36 3S 0.52559 37 3PX 0.17238 38 3PY 0.22707 39 3PZ 0.42321 40 4XX 0.00094 41 4YY 0.01424 42 4ZZ -0.02445 43 4XY 0.00953 44 4XZ 0.00712 45 4YZ 0.00150 46 4 C 1S 1.99214 47 2S 0.67940 48 2PX 0.70761 49 2PY 0.69126 50 2PZ 0.71057 51 3S 0.59443 52 3PX 0.30488 53 3PY 0.26193 54 3PZ 0.33781 55 4XX -0.00154 56 4YY -0.00214 57 4ZZ 0.00452 58 4XY 0.00829 59 4XZ 0.01057 60 4YZ 0.00681 61 5 C 1S 1.99214 62 2S 0.67940 63 2PX 0.70762 64 2PY 0.69126 65 2PZ 0.71057 66 3S 0.59443 67 3PX 0.30488 68 3PY 0.26193 69 3PZ 0.33781 70 4XX -0.00154 71 4YY -0.00214 72 4ZZ 0.00452 73 4XY 0.00829 74 4XZ 0.01057 75 4YZ 0.00681 76 6 C 1S 1.99188 77 2S 0.70818 78 2PX 0.74981 79 2PY 0.73964 80 2PZ 0.56409 81 3S 0.52559 82 3PX 0.17238 83 3PY 0.22707 84 3PZ 0.42321 85 4XX 0.00094 86 4YY 0.01424 87 4ZZ -0.02445 88 4XY 0.00953 89 4XZ 0.00712 90 4YZ 0.00150 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 0.34453 97 10 H 1S 0.52566 98 2S 0.32797 99 11 H 1S 0.52566 100 2S 0.32797 101 12 H 1S 0.53323 102 2S 0.34453 103 13 H 1S 0.52565 104 2S 0.32797 105 14 H 1S 0.52565 106 2S 0.32797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.828312 0.418328 -0.030280 -0.032934 -0.022861 0.676775 2 C 0.418328 4.828309 0.676777 -0.022861 -0.032934 -0.030280 3 C -0.030280 0.676777 4.898675 0.372992 -0.028190 -0.030856 4 C -0.032934 -0.022861 0.372992 5.057044 0.338840 -0.028190 5 C -0.022861 -0.032934 -0.028190 0.338840 5.057045 0.372992 6 C 0.676775 -0.030280 -0.030856 -0.028190 0.372992 4.898675 7 H 0.362359 -0.049926 0.006531 -0.000128 0.006558 -0.050672 8 H -0.049926 0.362359 -0.050673 0.006558 -0.000128 0.006531 9 H 0.005686 -0.036452 0.360696 -0.056661 0.004691 0.000072 10 H 0.001464 -0.001665 -0.034328 0.366053 -0.032458 0.001829 11 H -0.001662 0.001463 0.001830 -0.032457 0.366054 -0.034325 12 H -0.036452 0.005686 0.000072 0.004691 -0.056661 0.360696 13 H 0.001464 -0.001666 -0.034329 0.366059 -0.032460 0.001830 14 H -0.001668 0.001464 0.001829 -0.032460 0.366057 -0.034332 7 8 9 10 11 12 1 C 0.362359 -0.049926 0.005686 0.001464 -0.001662 -0.036452 2 C -0.049926 0.362359 -0.036452 -0.001665 0.001463 0.005686 3 C 0.006531 -0.050673 0.360696 -0.034328 0.001830 0.000072 4 C -0.000128 0.006558 -0.056661 0.366053 -0.032457 0.004691 5 C 0.006558 -0.000128 0.004691 -0.032458 0.366054 -0.056661 6 C -0.050672 0.006531 0.000072 0.001829 -0.034325 0.360696 7 H 0.619385 -0.006468 -0.000159 0.000013 -0.000172 -0.008053 8 H -0.006468 0.619386 -0.008053 -0.000172 0.000013 -0.000159 9 H -0.000159 -0.008053 0.609764 -0.000773 -0.000147 0.000009 10 H 0.000013 -0.000172 -0.000773 0.602111 -0.013136 -0.000147 11 H -0.000172 0.000013 -0.000147 -0.013136 0.602109 -0.000774 12 H -0.008053 -0.000159 0.000009 -0.000147 -0.000774 0.609763 13 H 0.000013 -0.000172 -0.000773 -0.040012 0.004841 -0.000147 14 H -0.000172 0.000013 -0.000147 0.004842 -0.040013 -0.000772 13 14 1 C 0.001464 -0.001668 2 C -0.001666 0.001464 3 C -0.034329 0.001829 4 C 0.366059 -0.032460 5 C -0.032460 0.366057 6 C 0.001830 -0.034332 7 H 0.000013 -0.000172 8 H -0.000172 0.000013 9 H -0.000773 -0.000147 10 H -0.040012 0.004842 11 H 0.004841 -0.040013 12 H -0.000147 -0.000772 13 H 0.602110 -0.013138 14 H -0.013138 0.602114 Mulliken charges: 1 1 C -0.118607 2 C -0.118606 3 C -0.110746 4 C -0.306546 5 C -0.306547 6 C -0.110745 7 H 0.120892 8 H 0.120891 9 H 0.122246 10 H 0.146379 11 H 0.146377 12 H 0.122246 13 H 0.146381 14 H 0.146383 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002285 2 C 0.002286 3 C 0.011501 4 C -0.013785 5 C -0.013787 6 C 0.011501 Electronic spatial extent (au): = 516.7255 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5308 Y= 0.0000 Z= 0.0000 Tot= 0.5308 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1386 YY= -34.7871 ZZ= -38.4826 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6641 YY= 1.0157 ZZ= -2.6798 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8818 YYY= 0.0000 ZZZ= 0.0003 XYY= -0.3524 XXY= 0.0002 XXZ= 0.0001 XZZ= -3.8253 YZZ= -0.0001 YYZ= -0.0009 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.5397 YYYY= -304.8709 ZZZZ= -53.5355 XXXY= 0.0001 XXXZ= 0.0012 YYYX= -0.0002 YYYZ= -0.0010 ZZZX= -0.0004 ZZZY= 0.0005 XXYY= -106.9355 XXZZ= -64.0790 YYZZ= -66.4533 XXYZ= -0.0008 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 2.177499523769D+02 E-N=-9.752982854921D+02 KE= 2.310809222256D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187264 15.881914 2 O -10.187072 15.888887 3 O -10.180227 15.879982 4 O -10.180224 15.878746 5 O -10.176709 15.877900 6 O -10.176380 15.886022 7 O -0.828440 1.428406 8 O -0.737042 1.476093 9 O -0.736131 1.565215 10 O -0.613466 1.443341 11 O -0.585580 1.398955 12 O -0.498616 0.936075 13 O -0.466498 1.320107 14 O -0.451712 0.876154 15 O -0.421420 1.387280 16 O -0.407363 1.220829 17 O -0.381621 1.213691 18 O -0.360390 1.025996 19 O -0.327437 1.385125 20 O -0.315532 1.357766 21 O -0.302570 1.012760 22 O -0.199668 1.199217 23 V -0.016685 1.254153 24 V 0.088189 0.899925 25 V 0.107406 1.480023 26 V 0.125550 0.914863 27 V 0.128123 0.890954 28 V 0.145988 0.986248 29 V 0.169544 1.300540 30 V 0.171689 1.308090 31 V 0.196188 1.184582 32 V 0.229893 1.069777 33 V 0.238492 1.429487 34 V 0.253895 1.395625 35 V 0.274658 1.697188 36 V 0.347532 1.441404 37 V 0.457996 2.141854 38 V 0.486423 1.512797 39 V 0.521355 1.897954 40 V 0.540661 1.794001 41 V 0.541453 1.939578 42 V 0.583765 2.164802 43 V 0.593532 2.014238 44 V 0.614863 2.086116 45 V 0.636725 2.067776 46 V 0.637363 1.878805 47 V 0.644456 2.387547 48 V 0.667723 2.176709 49 V 0.688251 2.491415 50 V 0.704392 1.992632 51 V 0.709659 2.293561 52 V 0.770056 2.538265 53 V 0.839115 2.519659 54 V 0.851910 2.695173 55 V 0.858422 2.682270 56 V 0.876854 2.664879 57 V 0.878640 2.621601 58 V 0.914235 2.501978 59 V 0.919302 2.517662 60 V 0.937230 2.546880 61 V 0.939352 1.919184 62 V 0.945415 2.676615 63 V 0.972640 2.595332 64 V 1.063602 2.233555 65 V 1.126966 2.235830 66 V 1.188508 2.324648 67 V 1.208952 2.238308 68 V 1.271067 2.392946 69 V 1.335216 2.381826 70 V 1.466728 2.615969 71 V 1.481983 2.517111 72 V 1.506927 2.648705 73 V 1.515753 2.703536 74 V 1.697786 2.900374 75 V 1.714887 3.056317 76 V 1.834080 2.950097 77 V 1.842807 3.107230 78 V 1.892574 3.095357 79 V 1.896977 3.227665 80 V 1.908098 3.324164 81 V 1.998259 3.211183 82 V 2.010095 3.497304 83 V 2.021736 3.520486 84 V 2.124049 3.601178 85 V 2.162275 3.394758 86 V 2.196218 3.486342 87 V 2.219396 3.582960 88 V 2.232072 3.423589 89 V 2.335945 3.578822 90 V 2.355889 3.693263 91 V 2.431078 3.806093 92 V 2.490628 3.872143 93 V 2.554560 4.228822 94 V 2.596877 3.862650 95 V 2.643511 4.219044 96 V 2.667488 4.658518 97 V 2.696007 4.173593 98 V 2.732209 4.444822 99 V 2.986994 4.851329 100 V 3.233028 5.027059 101 V 4.084007 10.157459 102 V 4.166559 10.205183 103 V 4.174978 10.206841 104 V 4.347422 10.161187 105 V 4.404048 10.283012 106 V 4.676539 10.527219 Total kinetic energy from orbitals= 2.310809222256D+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 -0.001170257 0.002773006 -0.000000667 2 6 -0.001166182 -0.002771622 0.000000296 3 6 0.004446675 -0.005006387 0.000000673 4 6 -0.010824835 -0.006003619 0.000001593 5 6 -0.010826937 0.006003679 0.000006550 6 6 0.004450713 0.005005696 -0.000002008 7 1 -0.001830426 0.002985537 -0.000001400 8 1 -0.001830485 -0.002985319 -0.000000985 9 1 0.003647236 -0.000224555 0.000001905 10 1 0.002863942 -0.000017367 0.006731862 11 1 0.002865355 0.000016283 0.006731376 12 1 0.003647022 0.000224224 0.000002476 13 1 0.002864012 -0.000016775 -0.006736016 14 1 0.002864168 0.000017217 -0.006735655 ------------------------------------------------------------------- Cartesian Forces: Max 0.010826937 RMS 0.004022891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011024797 RMS 0.002915966 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 --- 0.00446 0.01281 0.01469 0.01680 0.02035 Eigenvalues --- 0.02043 0.02381 0.03475 0.03524 0.05370 Eigenvalues --- 0.05658 0.09923 0.09932 0.10070 0.12548 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21967 Eigenvalues --- 0.21994 0.22000 0.27846 0.31400 0.32201 Eigenvalues --- 0.32509 0.32509 0.32510 0.32510 0.34952 Eigenvalues --- 0.34952 0.35064 0.35064 0.35976 0.54240 Eigenvalues --- 0.55989 RFO step: Lambda=-2.47530913D-03 EMin= 4.45610972D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01986457 RMS(Int)= 0.00018784 Iteration 2 RMS(Cart)= 0.00018134 RMS(Int)= 0.00003042 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76224 0.00600 0.00000 0.01626 0.01627 2.77851 R2 2.53437 -0.00245 0.00000 -0.00427 -0.00426 2.53011 R3 2.05571 -0.00028 0.00000 -0.00079 -0.00079 2.05492 R4 2.53436 -0.00244 0.00000 -0.00426 -0.00426 2.53011 R5 2.05571 -0.00028 0.00000 -0.00079 -0.00079 2.05492 R6 2.83322 0.00675 0.00000 0.02063 0.02063 2.85385 R7 2.05752 0.00017 0.00000 0.00048 0.00048 2.05800 R8 2.91551 0.01102 0.00000 0.03860 0.03860 2.95411 R9 2.09921 -0.00681 0.00000 -0.02079 -0.02079 2.07842 R10 2.09921 -0.00681 0.00000 -0.02080 -0.02080 2.07842 R11 2.83322 0.00676 0.00000 0.02064 0.02063 2.85385 R12 2.09920 -0.00681 0.00000 -0.02079 -0.02079 2.07842 R13 2.09922 -0.00681 0.00000 -0.02080 -0.02080 2.07842 R14 2.05752 0.00017 0.00000 0.00047 0.00047 2.05800 A1 2.11139 0.00200 0.00000 0.00794 0.00795 2.11934 A2 2.04062 0.00259 0.00000 0.01811 0.01811 2.05873 A3 2.13118 -0.00459 0.00000 -0.02605 -0.02606 2.10512 A4 2.11139 0.00200 0.00000 0.00794 0.00795 2.11934 A5 2.04062 0.00259 0.00000 0.01811 0.01811 2.05873 A6 2.13117 -0.00459 0.00000 -0.02605 -0.02606 2.10512 A7 2.15284 -0.00107 0.00000 -0.00597 -0.00597 2.14687 A8 2.12700 -0.00322 0.00000 -0.02013 -0.02013 2.10687 A9 2.00334 0.00429 0.00000 0.02610 0.02610 2.02944 A10 2.01896 -0.00092 0.00000 -0.00198 -0.00198 2.01698 A11 1.89318 -0.00058 0.00000 -0.00573 -0.00577 1.88741 A12 1.89316 -0.00058 0.00000 -0.00572 -0.00575 1.88740 A13 1.90496 0.00180 0.00000 0.01612 0.01611 1.92106 A14 1.90493 0.00180 0.00000 0.01612 0.01611 1.92104 A15 1.84033 -0.00163 0.00000 -0.02106 -0.02121 1.81912 A16 2.01896 -0.00092 0.00000 -0.00198 -0.00198 2.01698 A17 1.90496 0.00180 0.00000 0.01611 0.01610 1.92106 A18 1.90493 0.00180 0.00000 0.01612 0.01611 1.92105 A19 1.89320 -0.00058 0.00000 -0.00574 -0.00577 1.88742 A20 1.89315 -0.00058 0.00000 -0.00572 -0.00575 1.88739 A21 1.84032 -0.00163 0.00000 -0.02105 -0.02120 1.81912 A22 2.15284 -0.00107 0.00000 -0.00597 -0.00597 2.14687 A23 2.12700 -0.00322 0.00000 -0.02013 -0.02013 2.10687 A24 2.00335 0.00429 0.00000 0.02609 0.02610 2.02944 D1 0.00003 0.00000 0.00000 0.00002 0.00002 0.00006 D2 3.14158 0.00000 0.00000 0.00002 0.00003 -3.14158 D3 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14152 D4 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D5 0.00012 0.00000 0.00000 -0.00005 -0.00005 0.00006 D6 -3.14149 0.00000 0.00000 -0.00007 -0.00007 -3.14156 D7 -3.14152 0.00000 0.00000 -0.00003 -0.00003 -3.14155 D8 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D9 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00004 D10 3.14150 0.00000 0.00000 0.00002 0.00003 3.14152 D11 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14159 D12 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D13 0.00000 0.00000 0.00000 -0.00008 -0.00008 -0.00008 D14 2.14633 0.00125 0.00000 0.01522 0.01517 2.16150 D15 -2.14627 -0.00125 0.00000 -0.01539 -0.01534 -2.16162 D16 -3.14159 0.00000 0.00000 -0.00006 -0.00006 3.14154 D17 -0.99526 0.00125 0.00000 0.01524 0.01519 -0.98006 D18 0.99533 -0.00125 0.00000 -0.01537 -0.01532 0.98000 D19 0.00014 0.00000 0.00000 0.00004 0.00004 0.00018 D20 2.14026 -0.00001 0.00000 0.00380 0.00379 2.14405 D21 -2.13991 0.00001 0.00000 -0.00375 -0.00374 -2.14365 D22 -2.13997 0.00001 0.00000 -0.00373 -0.00372 -2.14369 D23 0.00016 0.00000 0.00000 0.00003 0.00003 0.00019 D24 2.00317 0.00001 0.00000 -0.00753 -0.00750 1.99568 D25 2.14019 0.00000 0.00000 0.00383 0.00382 2.14401 D26 -2.00287 -0.00001 0.00000 0.00759 0.00757 -1.99530 D27 0.00015 0.00000 0.00000 0.00004 0.00004 0.00018 D28 -0.00020 0.00000 0.00000 0.00002 0.00002 -0.00018 D29 3.14141 0.00000 0.00000 0.00003 0.00003 3.14144 D30 -2.14654 -0.00125 0.00000 -0.01526 -0.01522 -2.16176 D31 0.99507 -0.00125 0.00000 -0.01525 -0.01521 0.97986 D32 2.14607 0.00125 0.00000 0.01534 0.01529 2.16136 D33 -0.99550 0.00125 0.00000 0.01535 0.01530 -0.98020 Item Value Threshold Converged? Maximum Force 0.011025 0.000450 NO RMS Force 0.002916 0.000300 NO Maximum Displacement 0.062118 0.001800 NO RMS Displacement 0.019832 0.001200 NO Predicted change in Energy=-1.252642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278314 0.735190 -0.000023 2 6 0 1.278345 -0.735135 0.000035 3 6 0 0.135915 -1.433305 0.000004 4 6 0 -1.226448 -0.781650 -0.000036 5 6 0 -1.226481 0.781597 0.000069 6 6 0 0.135853 1.433310 -0.000045 7 1 0 2.238819 1.244995 -0.000067 8 1 0 2.238872 -1.244898 0.000059 9 1 0 0.149511 -2.522265 -0.000020 10 1 0 -1.786530 -1.159017 -0.868124 11 1 0 -1.786741 1.159051 -0.867864 12 1 0 0.149404 2.522271 -0.000120 13 1 0 -1.786611 -1.159108 0.867958 14 1 0 -1.786500 1.158923 0.868217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470325 0.000000 3 C 2.451009 1.338875 0.000000 4 C 2.928248 2.505225 1.510195 0.000000 5 C 2.505225 2.928247 2.600368 1.563247 0.000000 6 C 1.338875 2.451008 2.866615 2.600368 1.510194 7 H 1.087415 2.200778 3.405215 4.014395 3.496147 8 H 2.200777 1.087415 2.111380 3.496148 4.014394 9 H 3.447493 2.113788 1.089045 2.218785 3.578947 10 H 3.706061 3.213539 2.127128 1.099852 2.198499 11 H 3.213622 3.706203 3.342171 2.198493 1.099850 12 H 2.113787 3.447492 3.955599 3.578947 2.218785 13 H 3.706147 3.213565 2.127119 1.099851 2.198480 14 H 3.213483 3.706005 3.342023 2.198487 1.099854 6 7 8 9 10 6 C 0.000000 7 H 2.111380 0.000000 8 H 3.405215 2.489892 0.000000 9 H 3.955599 4.307836 2.448897 0.000000 10 H 3.342048 4.768252 4.118857 2.521964 0.000000 11 H 2.127134 4.118931 4.768419 4.249037 2.318068 12 H 1.089045 2.448895 4.307835 5.044537 4.248901 13 H 3.342145 4.768361 4.118875 2.521935 1.736082 14 H 2.127113 4.118801 4.768195 4.248897 2.896157 11 12 13 14 11 H 0.000000 12 H 2.521906 0.000000 13 H 2.896021 4.249032 0.000000 14 H 1.736081 2.521994 2.318031 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.280990 0.735152 -0.000024 2 6 0 1.280978 -0.735173 0.000034 3 6 0 0.138527 -1.433309 0.000003 4 6 0 -1.223817 -0.781614 -0.000038 5 6 0 -1.223804 0.781633 0.000067 6 6 0 0.138550 1.433306 -0.000046 7 1 0 2.241510 1.244929 -0.000069 8 1 0 2.241490 -1.244964 0.000057 9 1 0 0.152091 -2.522270 -0.000021 10 1 0 -1.783910 -1.158965 -0.868126 11 1 0 -1.784053 1.159103 -0.867866 12 1 0 0.152133 2.522267 -0.000121 13 1 0 -1.783991 -1.159056 0.867957 14 1 0 -1.783812 1.158976 0.868215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9870284 4.9663411 2.5650578 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 217.0020786783 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: "\\icnas1.cc.ic.ac.uk\jag115\Desktop\transition_state_lab\two\cyclohexadiene_optfreq_b3lyp631gd_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000002 0.000014 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) = -233.415831179 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 0.000881978 -0.002073298 0.000000118 2 6 0.000882116 0.002073137 -0.000001306 3 6 -0.000564919 0.000272986 -0.000000162 4 6 -0.000907469 0.000264778 0.000000878 5 6 -0.000908425 -0.000264590 0.000001821 6 6 -0.000564428 -0.000272814 -0.000000928 7 1 -0.000131981 0.000484636 -0.000000383 8 1 -0.000132071 -0.000484657 0.000000066 9 1 0.000575895 0.000271753 0.000001399 10 1 0.000074001 0.000836341 -0.000218238 11 1 0.000073467 -0.000836243 -0.000217913 12 1 0.000575704 -0.000271702 0.000000792 13 1 0.000072547 0.000835778 0.000216776 14 1 0.000073585 -0.000836105 0.000217079 ------------------------------------------------------------------- Cartesian Forces: Max 0.002073298 RMS 0.000637154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002201109 RMS 0.000500666 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= -1.17D-03 DEPred=-1.25D-03 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.4029D-01 Trust test= 9.38D-01 RLast= 1.13D-01 DXMaxT set to 3.40D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.01284 0.01449 0.01655 0.02017 Eigenvalues --- 0.02034 0.02365 0.03430 0.03487 0.05293 Eigenvalues --- 0.05670 0.09994 0.10120 0.10662 0.12561 Eigenvalues --- 0.14604 0.16000 0.16000 0.16001 0.21923 Eigenvalues --- 0.22000 0.22153 0.29371 0.30904 0.31413 Eigenvalues --- 0.32509 0.32510 0.32510 0.32573 0.34952 Eigenvalues --- 0.34963 0.35064 0.35068 0.37557 0.54299 Eigenvalues --- 0.56207 RFO step: Lambda=-8.15966514D-05 EMin= 4.44357460D-03 Quartic linear search produced a step of -0.04532. Iteration 1 RMS(Cart)= 0.00403039 RMS(Int)= 0.00000806 Iteration 2 RMS(Cart)= 0.00000776 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77851 -0.00187 -0.00074 -0.00374 -0.00448 2.77403 R2 2.53011 0.00049 0.00019 0.00044 0.00063 2.53074 R3 2.05492 0.00011 0.00004 0.00024 0.00027 2.05519 R4 2.53011 0.00049 0.00019 0.00044 0.00063 2.53074 R5 2.05492 0.00011 0.00004 0.00024 0.00027 2.05519 R6 2.85385 0.00057 -0.00094 0.00338 0.00244 2.85630 R7 2.05800 -0.00026 -0.00002 -0.00069 -0.00071 2.05729 R8 2.95411 -0.00220 -0.00175 -0.00420 -0.00595 2.94816 R9 2.07842 -0.00015 0.00094 -0.00208 -0.00113 2.07728 R10 2.07842 -0.00015 0.00094 -0.00208 -0.00114 2.07728 R11 2.85385 0.00057 -0.00094 0.00338 0.00245 2.85630 R12 2.07842 -0.00015 0.00094 -0.00208 -0.00113 2.07728 R13 2.07842 -0.00015 0.00094 -0.00208 -0.00114 2.07729 R14 2.05800 -0.00026 -0.00002 -0.00069 -0.00071 2.05729 A1 2.11934 -0.00038 -0.00036 -0.00115 -0.00151 2.11783 A2 2.05873 0.00069 -0.00082 0.00531 0.00449 2.06322 A3 2.10512 -0.00031 0.00118 -0.00416 -0.00298 2.10214 A4 2.11934 -0.00038 -0.00036 -0.00115 -0.00151 2.11783 A5 2.05873 0.00069 -0.00082 0.00531 0.00449 2.06322 A6 2.10512 -0.00031 0.00118 -0.00416 -0.00298 2.10214 A7 2.14687 0.00062 0.00027 0.00250 0.00277 2.14964 A8 2.10687 -0.00091 0.00091 -0.00662 -0.00570 2.10117 A9 2.02944 0.00028 -0.00118 0.00412 0.00293 2.03237 A10 2.01698 -0.00025 0.00009 -0.00135 -0.00126 2.01572 A11 1.88741 0.00048 0.00026 0.00314 0.00340 1.89081 A12 1.88740 0.00048 0.00026 0.00316 0.00341 1.89081 A13 1.92106 -0.00050 -0.00073 -0.00398 -0.00471 1.91635 A14 1.92104 -0.00050 -0.00073 -0.00398 -0.00471 1.91633 A15 1.81912 0.00038 0.00096 0.00375 0.00469 1.82382 A16 2.01698 -0.00025 0.00009 -0.00135 -0.00126 2.01572 A17 1.92106 -0.00050 -0.00073 -0.00399 -0.00471 1.91634 A18 1.92105 -0.00050 -0.00073 -0.00397 -0.00470 1.91634 A19 1.88742 0.00048 0.00026 0.00314 0.00340 1.89082 A20 1.88739 0.00048 0.00026 0.00315 0.00341 1.89080 A21 1.81912 0.00038 0.00096 0.00375 0.00470 1.82382 A22 2.14687 0.00062 0.00027 0.00250 0.00277 2.14964 A23 2.10687 -0.00091 0.00091 -0.00661 -0.00570 2.10117 A24 2.02944 0.00028 -0.00118 0.00412 0.00293 2.03238 D1 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D2 -3.14158 0.00000 0.00000 0.00003 0.00003 -3.14155 D3 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D4 0.00003 0.00000 0.00000 0.00002 0.00002 0.00004 D5 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D6 -3.14156 0.00000 0.00000 -0.00004 -0.00003 -3.14159 D7 -3.14155 0.00000 0.00000 -0.00001 0.00000 -3.14155 D8 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 D9 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D10 3.14152 0.00000 0.00000 0.00003 0.00003 3.14155 D11 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14157 D12 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D13 -0.00008 0.00000 0.00000 -0.00007 -0.00006 -0.00014 D14 2.16150 -0.00046 -0.00069 -0.00379 -0.00448 2.15702 D15 -2.16162 0.00046 0.00070 0.00363 0.00433 -2.15728 D16 3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14148 D17 -0.98006 -0.00046 -0.00069 -0.00378 -0.00448 -0.98454 D18 0.98000 0.00046 0.00069 0.00364 0.00434 0.98434 D19 0.00018 0.00000 0.00000 0.00005 0.00005 0.00023 D20 2.14405 0.00005 -0.00017 0.00003 -0.00014 2.14391 D21 -2.14365 -0.00005 0.00017 0.00005 0.00022 -2.14343 D22 -2.14369 -0.00005 0.00017 0.00007 0.00024 -2.14345 D23 0.00019 0.00000 0.00000 0.00005 0.00005 0.00024 D24 1.99568 -0.00010 0.00034 0.00007 0.00041 1.99608 D25 2.14401 0.00005 -0.00017 0.00006 -0.00011 2.14389 D26 -1.99530 0.00010 -0.00034 0.00004 -0.00030 -1.99561 D27 0.00018 0.00000 0.00000 0.00006 0.00005 0.00024 D28 -0.00018 0.00000 0.00000 -0.00001 -0.00001 -0.00019 D29 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D30 -2.16176 0.00046 0.00069 0.00371 0.00441 -2.15735 D31 0.97986 0.00046 0.00069 0.00372 0.00442 0.98428 D32 2.16136 -0.00046 -0.00069 -0.00371 -0.00441 2.15695 D33 -0.98020 -0.00046 -0.00069 -0.00370 -0.00440 -0.98460 Item Value Threshold Converged? Maximum Force 0.002201 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.012591 0.001800 NO RMS Displacement 0.004030 0.001200 NO Predicted change in Energy=-4.345575D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279921 0.734005 -0.000047 2 6 0 1.279952 -0.733950 0.000030 3 6 0 0.136185 -1.430570 0.000025 4 6 0 -1.228166 -0.780076 -0.000047 5 6 0 -1.228200 0.780024 0.000085 6 6 0 0.136124 1.430576 -0.000047 7 1 0 2.238258 1.248182 -0.000109 8 1 0 2.238311 -1.248086 0.000066 9 1 0 0.154344 -2.519090 0.000040 10 1 0 -1.788709 -1.152354 -0.869274 11 1 0 -1.788966 1.152415 -0.868948 12 1 0 0.154236 2.519097 -0.000107 13 1 0 -1.788864 -1.152481 0.869024 14 1 0 -1.788705 1.152268 0.869350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467954 0.000000 3 C 2.448166 1.339210 0.000000 4 C 2.929666 2.508543 1.511488 0.000000 5 C 2.508543 2.929666 2.597744 1.560101 0.000000 6 C 1.339210 2.448166 2.861146 2.597744 1.511488 7 H 1.087560 2.201634 3.405058 4.016208 3.497928 8 H 2.201634 1.087560 2.110032 3.497928 4.016208 9 H 3.442317 2.110384 1.088671 2.221599 3.577091 10 H 3.705454 3.216743 2.130329 1.099252 2.191812 11 H 3.216849 3.705638 3.336634 2.191804 1.099250 12 H 2.110384 3.442317 3.949708 3.577091 2.221599 13 H 3.705611 3.216823 2.130330 1.099250 2.191797 14 H 3.216716 3.705428 3.336463 2.191806 1.099252 6 7 8 9 10 6 C 0.000000 7 H 2.110032 0.000000 8 H 3.405058 2.496267 0.000000 9 H 3.949708 4.305233 2.440978 0.000000 10 H 3.336475 4.768069 4.120899 2.529649 0.000000 11 H 2.130336 4.120993 4.768285 4.244000 2.304769 12 H 1.088671 2.440977 4.305233 5.038187 4.243824 13 H 3.336622 4.768257 4.120967 2.529587 1.738298 14 H 2.130323 4.120872 4.768041 4.243820 2.886884 11 12 13 14 11 H 0.000000 12 H 2.529573 0.000000 13 H 2.886709 4.243996 0.000000 14 H 1.738298 2.529663 2.304749 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282554 0.733978 -0.000048 2 6 0 1.282555 -0.733976 0.000030 3 6 0 0.138774 -1.430573 0.000024 4 6 0 -1.225565 -0.780051 -0.000048 5 6 0 -1.225565 0.780050 0.000084 6 6 0 0.138772 1.430573 -0.000048 7 1 0 2.240902 1.248135 -0.000110 8 1 0 2.240903 -1.248132 0.000065 9 1 0 0.156909 -2.519093 0.000039 10 1 0 -1.786115 -1.152317 -0.869275 11 1 0 -1.786324 1.152452 -0.868949 12 1 0 0.156907 2.519093 -0.000107 13 1 0 -1.786270 -1.152444 0.869024 14 1 0 -1.786063 1.152306 0.869350 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0047636 4.9547004 2.5668238 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 217.0655821456 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: "\\icnas1.cc.ic.ac.uk\jag115\Desktop\transition_state_lab\two\cyclohexadiene_optfreq_b3lyp631gd_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000002 -0.000004 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) = -233.415876467 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 0.000381242 -0.000801850 0.000000181 2 6 0.000381219 0.000801831 -0.000000772 3 6 -0.000726201 -0.000095168 0.000000385 4 6 0.000223021 -0.000302087 0.000000218 5 6 0.000222713 0.000302101 0.000000645 6 6 -0.000726010 0.000095211 -0.000000384 7 1 -0.000103535 0.000178106 -0.000000250 8 1 -0.000103544 -0.000178114 0.000000052 9 1 0.000086857 -0.000021141 0.000000816 10 1 0.000069862 -0.000027198 -0.000186026 11 1 0.000069065 0.000027287 -0.000185044 12 1 0.000086812 0.000021156 0.000000089 13 1 0.000068807 -0.000027646 0.000184575 14 1 0.000069691 0.000027510 0.000185515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801850 RMS 0.000275657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000393169 RMS 0.000123986 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= -4.53D-05 DEPred=-4.35D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 5.7230D-01 7.1804D-02 Trust test= 1.04D+00 RLast= 2.39D-02 DXMaxT set to 3.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00445 0.01284 0.01446 0.01650 0.02012 Eigenvalues --- 0.02036 0.02362 0.03447 0.03502 0.05319 Eigenvalues --- 0.05429 0.09958 0.10097 0.10718 0.12546 Eigenvalues --- 0.13256 0.16000 0.16000 0.16091 0.21932 Eigenvalues --- 0.22000 0.22286 0.29862 0.31409 0.32317 Eigenvalues --- 0.32509 0.32510 0.32510 0.34378 0.34952 Eigenvalues --- 0.35043 0.35064 0.35246 0.36393 0.54287 Eigenvalues --- 0.55837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.17049890D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04378 -0.04378 Iteration 1 RMS(Cart)= 0.00074512 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77403 -0.00039 -0.00020 -0.00115 -0.00135 2.77268 R2 2.53074 0.00036 0.00003 0.00064 0.00066 2.53140 R3 2.05519 -0.00001 0.00001 -0.00002 -0.00001 2.05518 R4 2.53074 0.00036 0.00003 0.00064 0.00066 2.53140 R5 2.05519 -0.00001 0.00001 -0.00002 -0.00001 2.05518 R6 2.85630 -0.00038 0.00011 -0.00109 -0.00098 2.85532 R7 2.05729 0.00002 -0.00003 0.00006 0.00003 2.05732 R8 2.94816 0.00024 -0.00026 0.00100 0.00074 2.94890 R9 2.07728 0.00012 -0.00005 0.00030 0.00025 2.07754 R10 2.07728 0.00012 -0.00005 0.00030 0.00025 2.07753 R11 2.85630 -0.00038 0.00011 -0.00109 -0.00098 2.85532 R12 2.07728 0.00012 -0.00005 0.00030 0.00025 2.07753 R13 2.07729 0.00012 -0.00005 0.00030 0.00025 2.07754 R14 2.05729 0.00002 -0.00003 0.00006 0.00003 2.05732 A1 2.11783 0.00000 -0.00007 0.00002 -0.00005 2.11778 A2 2.06322 0.00021 0.00020 0.00150 0.00169 2.06491 A3 2.10214 -0.00021 -0.00013 -0.00151 -0.00164 2.10050 A4 2.11783 0.00000 -0.00007 0.00002 -0.00005 2.11778 A5 2.06322 0.00021 0.00020 0.00150 0.00169 2.06491 A6 2.10214 -0.00021 -0.00013 -0.00151 -0.00164 2.10050 A7 2.14964 -0.00001 0.00012 0.00008 0.00020 2.14984 A8 2.10117 -0.00008 -0.00025 -0.00076 -0.00100 2.10016 A9 2.03237 0.00009 0.00013 0.00068 0.00080 2.03318 A10 2.01572 0.00001 -0.00006 -0.00009 -0.00015 2.01557 A11 1.89081 -0.00006 0.00015 -0.00079 -0.00064 1.89017 A12 1.89081 -0.00006 0.00015 -0.00078 -0.00063 1.89018 A13 1.91635 0.00001 -0.00021 0.00011 -0.00010 1.91626 A14 1.91633 0.00001 -0.00021 0.00011 -0.00009 1.91624 A15 1.82382 0.00008 0.00021 0.00160 0.00180 1.82562 A16 2.01572 0.00001 -0.00006 -0.00010 -0.00015 2.01557 A17 1.91634 0.00001 -0.00021 0.00011 -0.00010 1.91624 A18 1.91634 0.00001 -0.00021 0.00012 -0.00009 1.91625 A19 1.89082 -0.00006 0.00015 -0.00078 -0.00063 1.89019 A20 1.89080 -0.00006 0.00015 -0.00078 -0.00063 1.89017 A21 1.82382 0.00008 0.00021 0.00160 0.00180 1.82562 A22 2.14964 -0.00001 0.00012 0.00008 0.00020 2.14984 A23 2.10117 -0.00008 -0.00025 -0.00075 -0.00100 2.10016 A24 2.03238 0.00009 0.00013 0.00068 0.00080 2.03318 D1 0.00007 0.00000 0.00000 0.00002 0.00002 0.00009 D2 -3.14155 0.00000 0.00000 0.00003 0.00003 -3.14152 D3 -3.14152 0.00000 0.00000 0.00001 0.00001 -3.14151 D4 0.00004 0.00000 0.00000 0.00002 0.00002 0.00006 D5 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D6 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D7 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D8 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D9 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D10 3.14155 0.00000 0.00000 0.00001 0.00001 3.14155 D11 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14156 D12 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D13 -0.00014 0.00000 0.00000 -0.00007 -0.00007 -0.00022 D14 2.15702 -0.00002 -0.00020 -0.00062 -0.00081 2.15621 D15 -2.15728 0.00002 0.00019 0.00046 0.00065 -2.15663 D16 3.14148 0.00000 0.00000 -0.00006 -0.00006 3.14143 D17 -0.98454 -0.00002 -0.00020 -0.00060 -0.00080 -0.98534 D18 0.98434 0.00002 0.00019 0.00048 0.00067 0.98501 D19 0.00023 0.00000 0.00000 0.00008 0.00008 0.00031 D20 2.14391 -0.00006 -0.00001 -0.00095 -0.00095 2.14296 D21 -2.14343 0.00006 0.00001 0.00109 0.00110 -2.14232 D22 -2.14345 0.00006 0.00001 0.00111 0.00112 -2.14233 D23 0.00024 0.00000 0.00000 0.00008 0.00008 0.00032 D24 1.99608 0.00012 0.00002 0.00212 0.00214 1.99822 D25 2.14389 -0.00006 0.00000 -0.00094 -0.00094 2.14295 D26 -1.99561 -0.00011 -0.00001 -0.00196 -0.00198 -1.99758 D27 0.00024 0.00000 0.00000 0.00008 0.00008 0.00032 D28 -0.00019 0.00000 0.00000 -0.00004 -0.00004 -0.00023 D29 3.14144 0.00000 0.00000 -0.00003 -0.00003 3.14141 D30 -2.15735 0.00002 0.00019 0.00051 0.00070 -2.15665 D31 0.98428 0.00002 0.00019 0.00052 0.00071 0.98499 D32 2.15695 -0.00002 -0.00019 -0.00058 -0.00077 2.15618 D33 -0.98460 -0.00002 -0.00019 -0.00057 -0.00076 -0.98536 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.002385 0.001800 NO RMS Displacement 0.000745 0.001200 YES Predicted change in Energy=-2.522529D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279747 0.733647 -0.000071 2 6 0 1.279778 -0.733592 0.000039 3 6 0 0.135677 -1.430337 0.000049 4 6 0 -1.228305 -0.780272 -0.000065 5 6 0 -1.228338 0.780220 0.000106 6 6 0 0.135615 1.430344 -0.000059 7 1 0 2.237208 1.249443 -0.000155 8 1 0 2.237262 -1.249347 0.000092 9 1 0 0.154874 -2.518855 0.000095 10 1 0 -1.787995 -1.152473 -0.870042 11 1 0 -1.788324 1.152575 -0.869612 12 1 0 0.154766 2.518862 -0.000122 13 1 0 -1.788237 -1.152647 0.869679 14 1 0 -1.788007 1.152394 0.870109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467239 0.000000 3 C 2.447800 1.339561 0.000000 4 C 2.929552 2.508517 1.510970 0.000000 5 C 2.508517 2.929552 2.597518 1.560492 0.000000 6 C 1.339561 2.447800 2.860681 2.597518 1.510970 7 H 1.087556 2.202068 3.405534 4.016158 3.497168 8 H 2.202068 1.087556 2.109364 3.497168 4.016158 9 H 3.441527 2.110112 1.088687 2.221678 3.577313 10 H 3.704773 3.216168 2.129502 1.099385 2.192186 11 H 3.216312 3.705020 3.336094 2.192175 1.099382 12 H 2.110112 3.441527 3.949246 3.577313 2.221678 13 H 3.705010 3.216302 2.129510 1.099382 2.192172 14 H 3.216159 3.704763 3.335875 2.192183 1.099385 6 7 8 9 10 6 C 0.000000 7 H 2.109364 0.000000 8 H 3.405534 2.498791 0.000000 9 H 3.949246 4.305367 2.438850 0.000000 10 H 3.335880 4.767407 4.119370 2.529600 0.000000 11 H 2.129512 4.119497 4.767700 4.244032 2.305048 12 H 1.088687 2.438850 4.305367 5.037717 4.243794 13 H 3.336089 4.767689 4.119487 2.529502 1.739721 14 H 2.129500 4.119361 4.767397 4.243793 2.887999 11 12 13 14 11 H 0.000000 12 H 2.529497 0.000000 13 H 2.887763 4.244030 0.000000 14 H 1.739721 2.529606 2.305041 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282567 0.733621 -0.000072 2 6 0 1.282568 -0.733619 0.000038 3 6 0 0.138452 -1.430340 0.000048 4 6 0 -1.225516 -0.780247 -0.000066 5 6 0 -1.225517 0.780245 0.000105 6 6 0 0.138449 1.430341 -0.000060 7 1 0 2.240039 1.249397 -0.000156 8 1 0 2.240041 -1.249394 0.000091 9 1 0 0.157627 -2.518858 0.000094 10 1 0 -1.785214 -1.152437 -0.870043 11 1 0 -1.785496 1.152611 -0.869612 12 1 0 0.157623 2.518859 -0.000123 13 1 0 -1.785456 -1.152610 0.869678 14 1 0 -1.785178 1.152430 0.870108 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053059 4.9556097 2.5673405 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 217.0782199040 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: "\\icnas1.cc.ic.ac.uk\jag115\Desktop\transition_state_lab\two\cyclohexadiene_optfreq_b3lyp631gd_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000001 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) = -233.415879300 A.U. after 7 cycles NFock= 7 Conv=0.36D-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 0.000093900 -0.000171094 0.000000519 2 6 0.000093898 0.000171107 -0.000000754 3 6 -0.000134322 0.000005282 0.000000542 4 6 0.000109801 -0.000139002 -0.000000013 5 6 0.000109761 0.000138984 0.000000365 6 6 -0.000134273 -0.000005276 -0.000000588 7 1 -0.000021362 0.000033574 -0.000000211 8 1 -0.000021355 -0.000033574 0.000000158 9 1 0.000001677 -0.000012222 0.000000660 10 1 -0.000024285 -0.000010091 -0.000004400 11 1 -0.000025328 0.000010165 -0.000002999 12 1 0.000001673 0.000012219 -0.000000313 13 1 -0.000025418 -0.000010302 0.000002819 14 1 -0.000024368 0.000010230 0.000004215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171107 RMS 0.000065732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115863 RMS 0.000028493 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= -2.83D-06 DEPred=-2.52D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.73D-03 DXNew= 5.7230D-01 2.0181D-02 Trust test= 1.12D+00 RLast= 6.73D-03 DXMaxT set to 3.40D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00445 0.01284 0.01445 0.01649 0.02010 Eigenvalues --- 0.02037 0.02361 0.03451 0.03506 0.05320 Eigenvalues --- 0.05932 0.09954 0.10092 0.10305 0.12532 Eigenvalues --- 0.12542 0.15998 0.16000 0.16000 0.21935 Eigenvalues --- 0.22000 0.22287 0.29875 0.31409 0.32038 Eigenvalues --- 0.32362 0.32509 0.32510 0.32510 0.34923 Eigenvalues --- 0.34952 0.35060 0.35064 0.36454 0.54233 Eigenvalues --- 0.54287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.13116775D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14332 -0.14718 0.00386 Iteration 1 RMS(Cart)= 0.00013962 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77268 -0.00009 -0.00018 -0.00017 -0.00035 2.77233 R2 2.53140 0.00009 0.00009 0.00011 0.00021 2.53161 R3 2.05518 0.00000 0.00000 0.00000 -0.00001 2.05518 R4 2.53140 0.00009 0.00009 0.00011 0.00021 2.53161 R5 2.05518 0.00000 0.00000 0.00000 -0.00001 2.05518 R6 2.85532 -0.00007 -0.00015 -0.00011 -0.00026 2.85506 R7 2.05732 0.00001 0.00001 0.00003 0.00003 2.05735 R8 2.94890 0.00012 0.00013 0.00030 0.00042 2.94933 R9 2.07754 0.00002 0.00004 0.00002 0.00006 2.07759 R10 2.07753 0.00002 0.00004 0.00001 0.00005 2.07759 R11 2.85532 -0.00007 -0.00015 -0.00011 -0.00026 2.85506 R12 2.07753 0.00002 0.00004 0.00001 0.00005 2.07759 R13 2.07754 0.00002 0.00004 0.00002 0.00006 2.07759 R14 2.05732 0.00001 0.00001 0.00003 0.00003 2.05735 A1 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A2 2.06491 0.00004 0.00023 0.00017 0.00040 2.06531 A3 2.10050 -0.00004 -0.00022 -0.00016 -0.00038 2.10012 A4 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A5 2.06491 0.00004 0.00023 0.00017 0.00040 2.06531 A6 2.10050 -0.00004 -0.00022 -0.00016 -0.00038 2.10012 A7 2.14984 0.00001 0.00002 0.00008 0.00010 2.14994 A8 2.10016 -0.00001 -0.00012 -0.00002 -0.00014 2.10002 A9 2.03318 -0.00001 0.00010 -0.00006 0.00004 2.03322 A10 2.01557 -0.00001 -0.00002 -0.00006 -0.00008 2.01549 A11 1.89017 0.00001 -0.00010 0.00022 0.00012 1.89029 A12 1.89018 0.00001 -0.00010 0.00023 0.00013 1.89031 A13 1.91626 0.00000 0.00000 -0.00003 -0.00003 1.91623 A14 1.91624 0.00000 0.00000 -0.00003 -0.00003 1.91621 A15 1.82562 -0.00001 0.00024 -0.00035 -0.00011 1.82551 A16 2.01557 -0.00001 -0.00002 -0.00006 -0.00008 2.01549 A17 1.91624 0.00000 0.00000 -0.00004 -0.00003 1.91621 A18 1.91625 0.00000 0.00001 -0.00003 -0.00003 1.91623 A19 1.89019 0.00001 -0.00010 0.00023 0.00013 1.89031 A20 1.89017 0.00001 -0.00010 0.00023 0.00012 1.89029 A21 1.82562 -0.00001 0.00024 -0.00035 -0.00011 1.82551 A22 2.14984 0.00001 0.00002 0.00008 0.00010 2.14994 A23 2.10016 -0.00001 -0.00012 -0.00002 -0.00014 2.10002 A24 2.03318 -0.00001 0.00010 -0.00006 0.00004 2.03322 D1 0.00009 0.00000 0.00000 0.00003 0.00004 0.00013 D2 -3.14152 0.00000 0.00000 0.00003 0.00003 -3.14149 D3 -3.14151 0.00000 0.00000 0.00002 0.00003 -3.14148 D4 0.00006 0.00000 0.00000 0.00002 0.00002 0.00008 D5 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D6 3.14157 0.00000 0.00000 -0.00001 -0.00002 3.14155 D7 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14154 D8 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D9 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 D10 3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14155 D11 -3.14156 0.00000 0.00000 0.00001 0.00002 -3.14154 D12 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D13 -0.00022 0.00000 -0.00001 -0.00008 -0.00009 -0.00031 D14 2.15621 0.00000 -0.00010 0.00001 -0.00009 2.15612 D15 -2.15663 0.00000 0.00008 -0.00017 -0.00009 -2.15672 D16 3.14143 0.00000 -0.00001 -0.00006 -0.00007 3.14135 D17 -0.98534 0.00000 -0.00010 0.00003 -0.00007 -0.98541 D18 0.98501 0.00000 0.00008 -0.00016 -0.00008 0.98494 D19 0.00031 0.00000 0.00001 0.00010 0.00012 0.00042 D20 2.14296 0.00001 -0.00014 0.00033 0.00020 2.14316 D21 -2.14232 -0.00001 0.00016 -0.00012 0.00003 -2.14229 D22 -2.14233 -0.00001 0.00016 -0.00012 0.00004 -2.14229 D23 0.00032 0.00000 0.00001 0.00011 0.00012 0.00044 D24 1.99822 -0.00001 0.00031 -0.00035 -0.00004 1.99818 D25 2.14295 0.00001 -0.00013 0.00034 0.00020 2.14315 D26 -1.99758 0.00001 -0.00028 0.00057 0.00028 -1.99730 D27 0.00032 0.00000 0.00001 0.00011 0.00012 0.00044 D28 -0.00023 0.00000 -0.00001 -0.00007 -0.00008 -0.00031 D29 3.14141 0.00000 0.00000 -0.00006 -0.00006 3.14135 D30 -2.15665 0.00000 0.00008 -0.00016 -0.00008 -2.15673 D31 0.98499 0.00000 0.00008 -0.00014 -0.00006 0.98493 D32 2.15618 0.00000 -0.00009 0.00002 -0.00007 2.15611 D33 -0.98536 0.00000 -0.00009 0.00004 -0.00005 -0.98542 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000543 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-1.203575D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3396 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3396 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0876 -DE/DX = 0.0 ! ! R6 R(3,4) 1.511 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.0887 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5605 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0994 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0994 -DE/DX = 0.0 ! ! R11 R(5,6) 1.511 -DE/DX = -0.0001 ! ! R12 R(5,11) 1.0994 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0994 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.3397 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.3107 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.3496 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3397 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.3107 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.3496 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.1769 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.3306 -DE/DX = 0.0 ! ! A9 A(4,3,9) 116.4926 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.4834 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.2988 -DE/DX = 0.0 ! ! A12 A(3,4,13) 108.2995 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.7934 -DE/DX = 0.0 ! ! A14 A(5,4,13) 109.7925 -DE/DX = 0.0 ! ! A15 A(10,4,13) 104.6003 -DE/DX = 0.0 ! ! A16 A(4,5,6) 115.4834 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.7927 -DE/DX = 0.0 ! ! A18 A(4,5,14) 109.7932 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.2997 -DE/DX = 0.0 ! ! A20 A(6,5,14) 108.2986 -DE/DX = 0.0 ! ! A21 A(11,5,14) 104.6003 -DE/DX = 0.0 ! ! A22 A(1,6,5) 123.1769 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.3306 -DE/DX = 0.0 ! ! A24 A(5,6,12) 116.4926 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0054 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9959 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9952 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0035 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0017 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9988 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9977 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0006 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0006 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 179.9978 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.998 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0009 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0123 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 123.5416 -DE/DX = 0.0 ! ! D15 D(2,3,4,13) -123.5657 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 179.9904 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -56.4556 -DE/DX = 0.0 ! ! D18 D(9,3,4,13) 56.4371 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0177 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 122.7825 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -122.7461 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -122.7465 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 0.0184 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 114.4898 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 122.7821 -DE/DX = 0.0 ! ! D26 D(13,4,5,11) -114.4531 -DE/DX = 0.0 ! ! D27 D(13,4,5,14) 0.0184 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -0.0134 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 179.9894 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -123.5671 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 56.4357 -DE/DX = 0.0 ! ! D32 D(14,5,6,1) 123.5401 -DE/DX = 0.0 ! ! D33 D(14,5,6,12) -56.457 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279747 0.733647 -0.000071 2 6 0 1.279778 -0.733592 0.000039 3 6 0 0.135677 -1.430337 0.000049 4 6 0 -1.228305 -0.780272 -0.000065 5 6 0 -1.228338 0.780220 0.000106 6 6 0 0.135615 1.430344 -0.000059 7 1 0 2.237208 1.249443 -0.000155 8 1 0 2.237262 -1.249347 0.000092 9 1 0 0.154874 -2.518855 0.000095 10 1 0 -1.787995 -1.152473 -0.870042 11 1 0 -1.788324 1.152575 -0.869612 12 1 0 0.154766 2.518862 -0.000122 13 1 0 -1.788237 -1.152647 0.869679 14 1 0 -1.788007 1.152394 0.870109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467239 0.000000 3 C 2.447800 1.339561 0.000000 4 C 2.929552 2.508517 1.510970 0.000000 5 C 2.508517 2.929552 2.597518 1.560492 0.000000 6 C 1.339561 2.447800 2.860681 2.597518 1.510970 7 H 1.087556 2.202068 3.405534 4.016158 3.497168 8 H 2.202068 1.087556 2.109364 3.497168 4.016158 9 H 3.441527 2.110112 1.088687 2.221678 3.577313 10 H 3.704773 3.216168 2.129502 1.099385 2.192186 11 H 3.216312 3.705020 3.336094 2.192175 1.099382 12 H 2.110112 3.441527 3.949246 3.577313 2.221678 13 H 3.705010 3.216302 2.129510 1.099382 2.192172 14 H 3.216159 3.704763 3.335875 2.192183 1.099385 6 7 8 9 10 6 C 0.000000 7 H 2.109364 0.000000 8 H 3.405534 2.498791 0.000000 9 H 3.949246 4.305367 2.438850 0.000000 10 H 3.335880 4.767407 4.119370 2.529600 0.000000 11 H 2.129512 4.119497 4.767700 4.244032 2.305048 12 H 1.088687 2.438850 4.305367 5.037717 4.243794 13 H 3.336089 4.767689 4.119487 2.529502 1.739721 14 H 2.129500 4.119361 4.767397 4.243793 2.887999 11 12 13 14 11 H 0.000000 12 H 2.529497 0.000000 13 H 2.887763 4.244030 0.000000 14 H 1.739721 2.529606 2.305041 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282567 0.733621 -0.000072 2 6 0 1.282568 -0.733619 0.000038 3 6 0 0.138452 -1.430340 0.000048 4 6 0 -1.225516 -0.780247 -0.000066 5 6 0 -1.225517 0.780245 0.000105 6 6 0 0.138449 1.430341 -0.000060 7 1 0 2.240039 1.249397 -0.000156 8 1 0 2.240041 -1.249394 0.000091 9 1 0 0.157627 -2.518858 0.000094 10 1 0 -1.785214 -1.152437 -0.870043 11 1 0 -1.785496 1.152611 -0.869612 12 1 0 0.157623 2.518859 -0.000123 13 1 0 -1.785456 -1.152610 0.869678 14 1 0 -1.785178 1.152430 0.870108 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053059 4.9556097 2.5673405 ********************************************************************** 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 -0.38127 -0.36214 -0.32709 -0.31682 Alpha occ. eigenvalues -- -0.30190 -0.20104 Alpha virt. eigenvalues -- -0.01512 0.09142 0.10790 0.12717 0.13234 Alpha virt. eigenvalues -- 0.14660 0.16629 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 0.71270 0.76884 Alpha virt. eigenvalues -- 0.84885 0.85094 0.86173 0.87787 0.88193 Alpha virt. eigenvalues -- 0.91192 0.92532 0.93485 0.93830 0.95111 Alpha virt. eigenvalues -- 0.97223 1.07070 1.12596 1.18346 1.21302 Alpha virt. eigenvalues -- 1.27399 1.34123 1.46808 1.47629 1.50815 Alpha virt. eigenvalues -- 1.51657 1.69095 1.70329 1.82005 1.84328 Alpha virt. eigenvalues -- 1.87773 1.89314 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 2.44279 2.49120 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 4.66772 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 0.00023 0.00062 -0.07100 0.07687 0.69767 2 2S -0.00011 0.00025 -0.00300 0.00334 0.03464 3 2PX 0.00011 0.00002 -0.00024 0.00026 -0.00008 4 2PY 0.00001 -0.00004 0.00017 -0.00005 0.00008 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00035 -0.00443 -0.00617 0.00247 -0.00808 7 3PX -0.00009 0.00221 0.00359 -0.00148 0.00119 8 3PY 0.00035 0.00207 0.00052 0.00028 -0.00072 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00002 0.00004 0.00085 -0.00090 -0.00658 11 4YY 0.00002 0.00002 0.00087 -0.00092 -0.00687 12 4ZZ -0.00009 0.00006 0.00083 -0.00088 -0.00683 13 4XY -0.00004 -0.00001 -0.00001 0.00006 -0.00006 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 0.00023 -0.00062 0.07101 0.07686 0.69767 17 2S -0.00011 -0.00025 0.00300 0.00334 0.03464 18 2PX 0.00011 -0.00002 0.00024 0.00026 -0.00008 19 2PY -0.00001 -0.00004 0.00017 0.00005 -0.00008 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00035 0.00443 0.00617 0.00247 -0.00808 22 3PX -0.00009 -0.00221 -0.00359 -0.00148 0.00119 23 3PY -0.00035 0.00207 0.00051 -0.00028 0.00072 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00002 -0.00004 -0.00085 -0.00090 -0.00658 26 4YY 0.00002 -0.00002 -0.00087 -0.00092 -0.00687 27 4ZZ -0.00009 -0.00006 -0.00083 -0.00088 -0.00683 28 4XY 0.00004 -0.00001 -0.00001 -0.00006 0.00006 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 0.01203 -0.01236 0.69836 0.69759 -0.07723 32 2S 0.00038 -0.00023 0.03497 0.03463 -0.00432 33 2PX 0.00015 -0.00007 -0.00014 -0.00008 -0.00021 34 2PY -0.00016 0.00005 0.00014 0.00005 -0.00021 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00283 -0.00695 -0.01354 -0.00999 0.00465 37 3PX -0.00183 0.00188 0.00004 0.00008 0.00116 38 3PY 0.00117 -0.00346 -0.00341 -0.00119 0.00149 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00040 0.00040 -0.00645 -0.00644 0.00053 41 4YY -0.00021 0.00025 -0.00651 -0.00655 0.00060 42 4ZZ -0.00028 0.00029 -0.00662 -0.00676 0.00061 43 4XY 0.00010 -0.00009 0.00010 0.00012 -0.00001 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 0.70199 -0.70224 -0.01261 -0.01217 0.00108 47 2S 0.03519 -0.03601 -0.00098 -0.00076 0.00000 48 2PX 0.00001 0.00000 -0.00015 -0.00020 -0.00004 49 2PY -0.00007 -0.00004 0.00007 -0.00001 0.00002 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.01052 0.02091 0.00560 0.00236 -0.00041 52 3PX -0.00068 0.00215 0.00261 0.00130 -0.00025 53 3PY 0.00126 0.00261 0.00082 -0.00020 -0.00007 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00646 0.00622 -0.00015 -0.00014 0.00003 56 4YY -0.00669 0.00601 -0.00006 -0.00005 0.00001 57 4ZZ -0.00634 0.00604 0.00002 0.00002 -0.00005 58 4XY 0.00003 0.00004 0.00017 0.00015 -0.00003 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 0.70198 0.70224 0.01260 -0.01217 0.00108 62 2S 0.03519 0.03601 0.00098 -0.00076 0.00000 63 2PX 0.00001 0.00000 0.00014 -0.00020 -0.00004 64 2PY 0.00007 -0.00004 0.00007 0.00001 -0.00002 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.01052 -0.02091 -0.00560 0.00236 -0.00041 67 3PX -0.00068 -0.00215 -0.00261 0.00130 -0.00025 68 3PY -0.00126 0.00261 0.00082 0.00020 0.00007 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00646 -0.00622 0.00015 -0.00014 0.00003 71 4YY -0.00669 -0.00601 0.00006 -0.00005 0.00001 72 4ZZ -0.00634 -0.00604 -0.00002 0.00002 -0.00005 73 4XY -0.00003 0.00004 0.00017 -0.00015 0.00003 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 0.01203 0.01236 -0.69826 0.69768 -0.07723 77 2S 0.00038 0.00023 -0.03497 0.03463 -0.00432 78 2PX 0.00015 0.00007 0.00014 -0.00008 -0.00021 79 2PY 0.00016 0.00005 0.00014 -0.00005 0.00021 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00283 0.00695 0.01354 -0.00999 0.00465 82 3PX -0.00183 -0.00188 -0.00004 0.00008 0.00116 83 3PY -0.00117 -0.00346 -0.00341 0.00119 -0.00149 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00040 -0.00040 0.00645 -0.00644 0.00053 86 4YY -0.00021 -0.00025 0.00651 -0.00655 0.00060 87 4ZZ -0.00028 -0.00029 0.00662 -0.00676 0.00061 88 4XY -0.00010 -0.00009 0.00010 -0.00012 0.00001 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 -0.00008 -0.00028 -0.00019 -0.00008 0.00002 98 2S 0.00194 -0.00205 0.00043 0.00024 -0.00003 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 -0.00005 0.00002 0.00033 -0.00026 0.00002 102 2S 0.00038 0.00065 -0.00064 0.00123 0.00016 103 13 H 1S -0.00008 -0.00028 -0.00019 -0.00008 0.00002 104 2S 0.00194 -0.00205 0.00043 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 -0.69855 -0.09603 0.07121 0.10430 -0.08068 2 2S -0.03533 0.18330 -0.14148 -0.20371 0.16364 3 2PX 0.00018 -0.05290 0.06219 0.00034 -0.01409 4 2PY 0.00030 -0.01967 -0.08321 0.03724 0.10049 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 3S 0.01847 0.12104 -0.09039 -0.14604 0.12213 7 3PX -0.00453 -0.00455 -0.01092 -0.00975 0.02517 8 3PY -0.00335 -0.00350 -0.02151 0.00713 0.02957 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00628 0.00270 -0.00638 0.00123 0.00359 11 4YY 0.00609 0.00326 0.00684 -0.00546 -0.00708 12 4ZZ 0.00653 -0.01062 0.00649 0.01063 -0.00673 13 4XY 0.00016 -0.00051 0.00488 -0.00103 0.00020 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 0.69856 -0.09603 -0.07121 0.10430 0.08068 17 2S 0.03533 0.18330 0.14148 -0.20371 -0.16364 18 2PX -0.00018 -0.05290 -0.06219 0.00034 0.01409 19 2PY 0.00030 0.01967 -0.08321 -0.03724 0.10049 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 21 3S -0.01847 0.12104 0.09040 -0.14604 -0.12213 22 3PX 0.00453 -0.00455 0.01092 -0.00975 -0.02517 23 3PY -0.00335 0.00350 -0.02151 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1.06197 72 4ZZ -0.57949 -0.96669 0.42324 0.79252 0.92262 73 4XY 0.04529 0.01448 -0.09509 0.10612 -0.00337 74 4XZ -0.00001 -0.00001 0.00001 -0.00003 0.00001 75 4YZ 0.00000 0.00001 0.00002 -0.00004 0.00002 76 6 C 1S -0.17764 -0.11477 0.29243 -0.26373 0.05311 77 2S 1.25157 0.60875 -1.75411 1.57856 -0.21951 78 2PX 0.05326 -0.18553 -0.02718 -0.03670 0.16987 79 2PY -0.06897 0.07338 -0.04679 0.13414 -0.07511 80 2PZ 0.00000 0.00000 0.00001 -0.00001 -0.00001 81 3S 0.25671 0.62430 -1.17462 1.62127 -0.48118 82 3PX 0.00578 0.19610 -0.01804 -0.07039 -0.31727 83 3PY 0.12648 -0.12396 0.27665 -0.29808 0.14355 84 3PZ 0.00001 0.00001 -0.00002 0.00003 0.00002 85 4XX -0.63434 -0.46501 1.10355 -1.27339 0.27100 86 4YY -0.70528 -0.46777 1.10955 -1.03366 0.21517 87 4ZZ -0.68449 -0.41591 1.12994 -0.99165 0.17649 88 4XY 0.00171 0.17367 -0.02569 0.00429 -0.13496 89 4XZ -0.00001 -0.00001 0.00000 0.00002 0.00001 90 4YZ -0.00001 -0.00002 0.00000 0.00001 0.00000 91 7 H 1S 0.10851 -0.09144 -0.04823 -0.02795 0.07061 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0.03144 0.00001 0.09815 0.00000 102 2S -0.00124 0.01314 0.00008 0.06448 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00007 0.00011 0.00013 0.00005 105 14 H 1S 0.00000 -0.00017 -0.00047 -0.00001 -0.00006 106 2S 0.00017 -0.00270 -0.00578 -0.00013 -0.00171 81 82 83 84 85 81 3S 0.22777 82 3PX 0.00000 0.04861 83 3PY 0.00000 0.00000 0.04579 84 3PZ 0.00000 0.00000 0.00000 0.17321 85 4XX -0.00283 0.00000 0.00000 0.00000 0.00136 86 4YY 0.00308 0.00000 0.00000 0.00000 -0.00036 87 4ZZ -0.00738 0.00000 0.00000 0.00000 0.00012 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 -0.00434 -0.00199 -0.00021 0.00000 0.00017 92 2S -0.01637 -0.01208 -0.00062 0.00000 0.00105 93 8 H 1S 0.00011 0.00017 0.00008 0.00000 0.00000 94 2S 0.00180 0.00201 0.00146 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 96 2S 0.00015 0.00000 -0.00009 0.00000 0.00000 97 10 H 1S 0.00001 0.00011 -0.00008 0.00004 0.00000 98 2S 0.00006 0.00091 -0.00032 0.00048 0.00001 99 11 H 1S -0.00154 -0.00259 0.00027 -0.00148 0.00007 100 2S -0.00473 -0.00740 0.00045 -0.00653 0.00032 101 12 H 1S 0.03819 -0.00007 0.04518 0.00000 -0.00130 102 2S 0.02306 0.00000 0.04144 0.00000 -0.00361 103 13 H 1S 0.00001 0.00011 -0.00008 0.00004 0.00000 104 2S 0.00006 0.00091 -0.00032 0.00048 0.00001 105 14 H 1S -0.00154 -0.00259 0.00027 -0.00148 0.00007 106 2S -0.00473 -0.00740 0.00045 -0.00654 0.00032 86 87 88 89 90 86 4YY 0.00191 87 4ZZ -0.00004 0.00092 88 4XY 0.00000 0.00000 0.00093 89 4XZ 0.00000 0.00000 0.00000 0.00083 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00016 91 7 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 92 2S -0.00045 0.00012 -0.00006 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00001 0.00000 -0.00001 0.00007 0.00000 100 2S -0.00014 0.00007 -0.00004 0.00032 0.00000 101 12 H 1S 0.00774 -0.00074 0.00000 0.00000 0.00000 102 2S 0.00686 -0.00085 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00001 0.00000 -0.00001 0.00007 0.00000 106 2S -0.00014 0.00007 -0.00004 0.00032 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 0.00000 0.00000 -0.00002 -0.00111 0.21690 96 2S 0.00000 -0.00015 -0.00126 -0.00643 0.11498 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00001 0.00000 -0.00017 -0.00025 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 101 12 H 1S -0.00002 -0.00111 0.00000 0.00000 0.00000 102 2S -0.00126 -0.00643 0.00000 -0.00015 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 0.00001 0.00000 -0.00017 -0.00025 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 96 97 98 99 100 96 2S 0.16176 97 10 H 1S -0.00016 0.21501 98 2S -0.00010 0.11336 0.15593 99 11 H 1S 0.00000 -0.00005 -0.00184 0.21501 100 2S -0.00012 -0.00184 -0.00805 0.11336 0.15593 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00025 102 2S 0.00001 0.00000 -0.00012 -0.00016 -0.00011 103 13 H 1S -0.00016 -0.00048 -0.00814 0.00000 0.00041 104 2S -0.00011 -0.00814 -0.02553 0.00041 0.00376 105 14 H 1S 0.00000 0.00000 0.00041 -0.00048 -0.00814 106 2S -0.00012 0.00041 0.00377 -0.00814 -0.02553 101 102 103 104 105 101 12 H 1S 0.21690 102 2S 0.11498 0.16176 103 13 H 1S 0.00000 0.00000 0.21501 104 2S 0.00000 -0.00012 0.11336 0.15593 105 14 H 1S -0.00001 -0.00016 -0.00005 -0.00184 0.21501 106 2S -0.00025 -0.00010 -0.00184 -0.00805 0.11336 106 106 2S 0.15593 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.70808 3 2PX 0.76219 4 2PY 0.73487 5 2PZ 0.57587 6 3S 0.50150 7 3PX 0.20033 8 3PY 0.19620 9 3PZ 0.43843 10 4XX 0.01044 11 4YY 0.00237 12 4ZZ -0.02428 13 4XY 0.01244 14 4XZ 0.00333 15 4YZ 0.00527 16 2 C 1S 1.99185 17 2S 0.70808 18 2PX 0.76219 19 2PY 0.73487 20 2PZ 0.57587 21 3S 0.50150 22 3PX 0.20033 23 3PY 0.19620 24 3PZ 0.43843 25 4XX 0.01044 26 4YY 0.00237 27 4ZZ -0.02428 28 4XY 0.01244 29 4XZ 0.00333 30 4YZ 0.00527 31 3 C 1S 1.99188 32 2S 0.70784 33 2PX 0.74703 34 2PY 0.73911 35 2PZ 0.56361 36 3S 0.52741 37 3PX 0.17487 38 3PY 0.22759 39 3PZ 0.42454 40 4XX 0.00093 41 4YY 0.01433 42 4ZZ -0.02442 43 4XY 0.00942 44 4XZ 0.00710 45 4YZ 0.00148 46 4 C 1S 1.99212 47 2S 0.67981 48 2PX 0.70611 49 2PY 0.68441 50 2PZ 0.71783 51 3S 0.59444 52 3PX 0.30700 53 3PY 0.26746 54 3PZ 0.33344 55 4XX -0.00144 56 4YY -0.00185 57 4ZZ 0.00441 58 4XY 0.00823 59 4XZ 0.01058 60 4YZ 0.00688 61 5 C 1S 1.99212 62 2S 0.67981 63 2PX 0.70611 64 2PY 0.68441 65 2PZ 0.71783 66 3S 0.59444 67 3PX 0.30700 68 3PY 0.26746 69 3PZ 0.33344 70 4XX -0.00144 71 4YY -0.00185 72 4ZZ 0.00441 73 4XY 0.00823 74 4XZ 0.01058 75 4YZ 0.00688 76 6 C 1S 1.99188 77 2S 0.70784 78 2PX 0.74703 79 2PY 0.73911 80 2PZ 0.56361 81 3S 0.52741 82 3PX 0.17487 83 3PY 0.22759 84 3PZ 0.42454 85 4XX 0.00093 86 4YY 0.01433 87 4ZZ -0.02442 88 4XY 0.00942 89 4XZ 0.00710 90 4YZ 0.00148 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 0.52890 98 2S 0.32201 99 11 H 1S 0.52890 100 2S 0.32201 101 12 H 1S 0.53301 102 2S 0.34461 103 13 H 1S 0.52890 104 2S 0.32201 105 14 H 1S 0.52890 106 2S 0.32201 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826968 0.418838 -0.030216 -0.032058 -0.023988 0.677132 2 C 0.418838 4.826968 0.677132 -0.023988 -0.032058 -0.030216 3 C -0.030216 0.677132 4.899045 0.371687 -0.026124 -0.029682 4 C -0.032058 -0.023988 0.371687 5.051474 0.340491 -0.026124 5 C -0.023988 -0.032058 -0.026124 0.340491 5.051474 0.371687 6 C 0.677132 -0.030216 -0.029682 -0.026124 0.371687 4.899045 7 H 0.362070 -0.049076 0.006266 -0.000128 0.006708 -0.051083 8 H -0.049076 0.362070 -0.051083 0.006708 -0.000128 0.006266 9 H 0.005726 -0.036252 0.359981 -0.054510 0.004236 0.000067 10 H 0.001410 -0.001535 -0.033734 0.366623 -0.030794 0.001558 11 H -0.001530 0.001409 0.001560 -0.030793 0.366625 -0.033729 12 H -0.036252 0.005726 0.000067 0.004236 -0.054510 0.359981 13 H 0.001409 -0.001530 -0.033730 0.366626 -0.030794 0.001560 14 H -0.001535 0.001410 0.001558 -0.030795 0.366624 -0.033734 7 8 9 10 11 12 1 C 0.362070 -0.049076 0.005726 0.001410 -0.001530 -0.036252 2 C -0.049076 0.362070 -0.036252 -0.001535 0.001409 0.005726 3 C 0.006266 -0.051083 0.359981 -0.033734 0.001560 0.000067 4 C -0.000128 0.006708 -0.054510 0.366623 -0.030793 0.004236 5 C 0.006708 -0.000128 0.004236 -0.030794 0.366625 -0.054510 6 C -0.051083 0.006266 0.000067 0.001558 -0.033729 0.359981 7 H 0.619947 -0.005896 -0.000156 0.000012 -0.000179 -0.008819 8 H -0.005896 0.619947 -0.008819 -0.000179 0.000012 -0.000156 9 H -0.000156 -0.008819 0.608617 -0.000514 -0.000126 0.000008 10 H 0.000012 -0.000179 -0.000514 0.597647 -0.011781 -0.000126 11 H -0.000179 0.000012 -0.000126 -0.011781 0.597645 -0.000517 12 H -0.008819 -0.000156 0.000008 -0.000126 -0.000517 0.608617 13 H 0.000012 -0.000179 -0.000517 -0.042278 0.004592 -0.000126 14 H -0.000179 0.000012 -0.000126 0.004594 -0.042278 -0.000514 13 14 1 C 0.001409 -0.001535 2 C -0.001530 0.001410 3 C -0.033730 0.001558 4 C 0.366626 -0.030795 5 C -0.030794 0.366624 6 C 0.001560 -0.033734 7 H 0.000012 -0.000179 8 H -0.000179 0.000012 9 H -0.000517 -0.000126 10 H -0.042278 0.004594 11 H 0.004592 -0.042278 12 H -0.000126 -0.000514 13 H 0.597645 -0.011782 14 H -0.011782 0.597647 Mulliken charges: 1 1 C -0.118899 2 C -0.118899 3 C -0.112728 4 C -0.309449 5 C -0.309449 6 C -0.112728 7 H 0.120501 8 H 0.120501 9 H 0.122386 10 H 0.149097 11 H 0.149092 12 H 0.122386 13 H 0.149092 14 H 0.149098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001602 2 C 0.001602 3 C 0.009658 4 C -0.011260 5 C -0.011260 6 C 0.009658 Electronic spatial extent (au): = 519.9653 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= -34.1310 YY= -34.4948 ZZ= -38.5448 XY= 0.0000 XZ= -0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5925 YY= 1.2288 ZZ= -2.8213 XY= 0.0000 XZ= -0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0796 YYY= 0.0000 ZZZ= 0.0002 XYY= -0.1030 XXY= 0.0000 XXZ= -0.0002 XZZ= -3.7756 YZZ= 0.0000 YYZ= -0.0001 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6043 YYYY= -307.5752 ZZZZ= -53.1017 XXXY= 0.0000 XXXZ= 0.0020 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.0021 ZZZY= 0.0033 XXYY= -106.5958 XXZZ= -64.2163 YYZZ= -67.0450 XXYZ= -0.0010 YYXZ= 0.0006 ZZXY= 0.0000 N-N= 2.170782199040D+02 E-N=-9.739505317078D+02 KE= 2.310633768115D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187425 15.882116 2 O -10.187253 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 -0.825391 1.428377 8 O -0.736149 1.561360 9 O -0.735117 1.467534 10 O -0.616657 1.435269 11 O -0.583091 1.399943 12 O -0.497591 0.935224 13 O -0.468201 1.324061 14 O -0.449573 0.884063 15 O -0.418353 1.384676 16 O -0.407411 1.218536 17 O -0.381265 1.214132 18 O -0.362136 1.032371 19 O -0.327088 1.387514 20 O -0.316824 1.351919 21 O -0.301899 1.013800 22 O -0.201044 1.198819 23 V -0.015116 1.257393 24 V 0.091422 0.895347 25 V 0.107895 1.482298 26 V 0.127171 0.908772 27 V 0.132339 0.882095 28 V 0.146596 0.970783 29 V 0.166294 1.353849 30 V 0.169295 1.339076 31 V 0.196708 1.194805 32 V 0.230459 1.057726 33 V 0.234839 1.409215 34 V 0.251804 1.369608 35 V 0.272250 1.724107 36 V 0.344092 1.425059 37 V 0.452151 2.166093 38 V 0.487733 1.519976 39 V 0.518491 1.877957 40 V 0.535712 1.929939 41 V 0.540849 1.803324 42 V 0.584980 2.115232 43 V 0.594512 2.004261 44 V 0.614551 2.084659 45 V 0.630371 1.840953 46 V 0.636703 2.066434 47 V 0.644591 2.377479 48 V 0.666918 2.213618 49 V 0.686793 2.443377 50 V 0.709664 2.289653 51 V 0.712702 1.998556 52 V 0.768841 2.537078 53 V 0.848848 2.544382 54 V 0.850936 2.696927 55 V 0.861733 2.664450 56 V 0.877870 2.617103 57 V 0.881928 2.688734 58 V 0.911923 2.476313 59 V 0.925317 2.590057 60 V 0.934847 1.939533 61 V 0.938300 2.494291 62 V 0.951109 2.709092 63 V 0.972229 2.597747 64 V 1.070702 2.235155 65 V 1.125963 2.252138 66 V 1.183464 2.301766 67 V 1.213020 2.219602 68 V 1.273990 2.393957 69 V 1.341227 2.414651 70 V 1.468078 2.616407 71 V 1.476293 2.516280 72 V 1.508152 2.647016 73 V 1.516574 2.703438 74 V 1.690952 2.897648 75 V 1.703292 3.039732 76 V 1.820047 2.932563 77 V 1.843279 3.110749 78 V 1.877730 3.078924 79 V 1.893136 3.224102 80 V 1.906503 3.321908 81 V 2.004724 3.210357 82 V 2.006558 3.479968 83 V 2.013105 3.487343 84 V 2.117681 3.597244 85 V 2.148319 3.376495 86 V 2.203029 3.503172 87 V 2.216186 3.576846 88 V 2.231649 3.419992 89 V 2.335581 3.576142 90 V 2.351570 3.684913 91 V 2.442787 3.823131 92 V 2.491195 3.863905 93 V 2.545383 4.212150 94 V 2.592230 3.856959 95 V 2.637849 4.196153 96 V 2.663516 4.634914 97 V 2.690628 4.155817 98 V 2.720729 4.445142 99 V 2.981080 4.835524 100 V 3.220421 5.016751 101 V 4.078524 10.146364 102 V 4.162740 10.185576 103 V 4.175241 10.198835 104 V 4.346841 10.157136 105 V 4.403412 10.282269 106 V 4.667725 10.519856 Total kinetic energy from orbitals= 2.310633768115D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d)|C6H8|JAG115|17-Nov -2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine pop=full gfprint||Title Card Required||0,1|C,1.2797470667,0.733 6471807,-0.0000714606|C,1.2797784257,-0.7335921769,0.0000391786|C,0.13 56765076,-1.4303374466,0.0000488147|C,-1.2283045347,-0.7802721223,-0.0 000651387|C,-1.2283378494,0.7802200766,0.000105942|C,0.1356153743,1.43 03435919,-0.0000587436|H,2.2372083895,1.2494433972,-0.0001547855|H,2.2 372617766,-1.2493474925,0.0000922467|H,0.1548739918,-2.5188549669,0.00 00950677|H,-1.7879952425,-1.1524734165,-0.8700419727|H,-1.788324362,1. 1525747704,-0.8696115719|H,0.1547664392,2.5188619345,-0.0001221765|H,- 1.7882373103,-1.1526468956,0.8696786051|H,-1.7880066724,1.1523935661,0 .8701089947||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4158793|RMSD=3 .633e-009|RMSF=6.573e-005|Dipole=-0.2156124,-0.0000046,0.0000028|Quadr upole=1.184001,0.9135676,-2.0975686,0.0000058,-0.0000508,-0.000119|PG= C01 [X(C6H8)]||@ A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 1 minutes 53.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 15:33:52 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jag115\Desktop\transition_state_lab\two\cyclohexadiene_optfreq_b3lyp631gd_MOs.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2797470667,0.7336471807,-0.0000714606 C,0,1.2797784257,-0.7335921769,0.0000391786 C,0,0.1356765076,-1.4303374466,0.0000488147 C,0,-1.2283045347,-0.7802721223,-0.0000651387 C,0,-1.2283378494,0.7802200766,0.000105942 C,0,0.1356153743,1.4303435919,-0.0000587436 H,0,2.2372083895,1.2494433972,-0.0001547855 H,0,2.2372617766,-1.2493474925,0.0000922467 H,0,0.1548739918,-2.5188549669,0.0000950677 H,0,-1.7879952425,-1.1524734165,-0.8700419727 H,0,-1.788324362,1.1525747704,-0.8696115719 H,0,0.1547664392,2.5188619345,-0.0001221765 H,0,-1.7882373103,-1.1526468956,0.8696786051 H,0,-1.7880066724,1.1523935661,0.8701089947 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3396 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0876 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3396 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0876 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0887 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5605 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0994 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0994 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.511 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0994 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0994 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0887 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.3397 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.3107 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.3496 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.3397 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.3107 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.3496 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 123.1769 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.3306 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 116.4926 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.4834 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 108.2988 calculate D2E/DX2 analytically ! ! A12 A(3,4,13) 108.2995 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.7934 calculate D2E/DX2 analytically ! ! A14 A(5,4,13) 109.7925 calculate D2E/DX2 analytically ! ! A15 A(10,4,13) 104.6003 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 115.4834 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.7927 calculate D2E/DX2 analytically ! ! A18 A(4,5,14) 109.7932 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 108.2997 calculate D2E/DX2 analytically ! ! A20 A(6,5,14) 108.2986 calculate D2E/DX2 analytically ! ! A21 A(11,5,14) 104.6003 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 123.1769 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.3306 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 116.4926 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0054 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9959 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9952 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0035 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0017 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9988 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9977 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0006 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0006 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 179.9978 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.998 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.0009 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0123 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 123.5416 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,13) -123.5657 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 179.9904 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -56.4556 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,13) 56.4371 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0177 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 122.7825 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) -122.7461 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -122.7465 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 0.0184 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,14) 114.4898 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,6) 122.7821 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,11) -114.4531 calculate D2E/DX2 analytically ! ! D27 D(13,4,5,14) 0.0184 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -0.0134 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) 179.9894 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -123.5671 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 56.4357 calculate D2E/DX2 analytically ! ! D32 D(14,5,6,1) 123.5401 calculate D2E/DX2 analytically ! ! D33 D(14,5,6,12) -56.457 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279747 0.733647 -0.000071 2 6 0 1.279778 -0.733592 0.000039 3 6 0 0.135677 -1.430337 0.000049 4 6 0 -1.228305 -0.780272 -0.000065 5 6 0 -1.228338 0.780220 0.000106 6 6 0 0.135615 1.430344 -0.000059 7 1 0 2.237208 1.249443 -0.000155 8 1 0 2.237262 -1.249347 0.000092 9 1 0 0.154874 -2.518855 0.000095 10 1 0 -1.787995 -1.152473 -0.870042 11 1 0 -1.788324 1.152575 -0.869612 12 1 0 0.154766 2.518862 -0.000122 13 1 0 -1.788237 -1.152647 0.869679 14 1 0 -1.788007 1.152394 0.870109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467239 0.000000 3 C 2.447800 1.339561 0.000000 4 C 2.929552 2.508517 1.510970 0.000000 5 C 2.508517 2.929552 2.597518 1.560492 0.000000 6 C 1.339561 2.447800 2.860681 2.597518 1.510970 7 H 1.087556 2.202068 3.405534 4.016158 3.497168 8 H 2.202068 1.087556 2.109364 3.497168 4.016158 9 H 3.441527 2.110112 1.088687 2.221678 3.577313 10 H 3.704773 3.216168 2.129502 1.099385 2.192186 11 H 3.216312 3.705020 3.336094 2.192175 1.099382 12 H 2.110112 3.441527 3.949246 3.577313 2.221678 13 H 3.705010 3.216302 2.129510 1.099382 2.192172 14 H 3.216159 3.704763 3.335875 2.192183 1.099385 6 7 8 9 10 6 C 0.000000 7 H 2.109364 0.000000 8 H 3.405534 2.498791 0.000000 9 H 3.949246 4.305367 2.438850 0.000000 10 H 3.335880 4.767407 4.119370 2.529600 0.000000 11 H 2.129512 4.119497 4.767700 4.244032 2.305048 12 H 1.088687 2.438850 4.305367 5.037717 4.243794 13 H 3.336089 4.767689 4.119487 2.529502 1.739721 14 H 2.129500 4.119361 4.767397 4.243793 2.887999 11 12 13 14 11 H 0.000000 12 H 2.529497 0.000000 13 H 2.887763 4.244030 0.000000 14 H 1.739721 2.529606 2.305041 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282567 0.733621 -0.000072 2 6 0 1.282568 -0.733619 0.000038 3 6 0 0.138452 -1.430340 0.000048 4 6 0 -1.225516 -0.780247 -0.000066 5 6 0 -1.225517 0.780245 0.000105 6 6 0 0.138449 1.430341 -0.000060 7 1 0 2.240039 1.249397 -0.000156 8 1 0 2.240041 -1.249394 0.000091 9 1 0 0.157627 -2.518858 0.000094 10 1 0 -1.785214 -1.152437 -0.870043 11 1 0 -1.785496 1.152611 -0.869612 12 1 0 0.157623 2.518859 -0.000123 13 1 0 -1.785456 -1.152610 0.869678 14 1 0 -1.785178 1.152430 0.870108 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053059 4.9556097 2.5673405 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.423699963963 1.386342127533 -0.000136585521 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.423699963963 1.386342127533 -0.000136585521 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.423699963963 1.386342127533 -0.000136585521 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.423699963963 1.386342127533 -0.000136585521 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.423702155559 -1.386338430340 0.000072492339 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 2.423702155559 -1.386338430340 0.000072492339 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 2.423702155559 -1.386338430340 0.000072492339 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.423702155559 -1.386338430340 0.000072492339 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.261635762708 -2.702951674206 0.000090701936 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.261635762708 -2.702951674206 0.000090701936 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.261635762708 -2.702951674206 0.000090701936 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.261635762708 -2.702951674206 0.000090701936 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.315889572774 -1.474453191051 -0.000124638739 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.315889572774 -1.474453191051 -0.000124638739 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.315889572774 -1.474453191051 -0.000124638739 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.315889572774 -1.474453191051 -0.000124638739 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.315891833062 1.474449698005 0.000198656767 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 -2.315891833062 1.474449698005 0.000198656767 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 -2.315891833062 1.474449698005 0.000198656767 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.315891833062 1.474449698005 0.000198656767 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.261631503747 2.702952043269 -0.000112553802 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 0.261631503747 2.702952043269 -0.000112553802 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 0.261631503747 2.702952043269 -0.000112553802 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.261631503747 2.702952043269 -0.000112553802 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.233059708385 2.361018476429 -0.000294046749 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 4.233059708385 2.361018476429 -0.000294046749 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 4.233063404745 -2.361011969564 0.000172776518 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 4.233063404745 -2.361011969564 0.000172776518 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.297871412338 -4.759952424811 0.000178107406 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 0.297871412338 -4.759952424811 0.000178107406 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.373566206283 -2.177789934112 -1.644142596950 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -3.373566206283 -2.177789934112 -1.644142596950 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.374098496976 2.178119874087 -1.643329257429 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 -3.374098496976 2.178119874087 -1.643329257429 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.297864109507 4.759952856085 -0.000232424661 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.297864109507 4.759952856085 -0.000232424661 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.374023654829 -2.178117752656 1.643452842692 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 -3.374023654829 -2.178117752656 1.643452842692 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.373498157724 2.177777435280 1.644266161297 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 -3.373498157724 2.177777435280 1.644266161297 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 217.0782199040 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: "\\icnas1.cc.ic.ac.uk\jag115\Desktop\transition_state_lab\two\cyclohexadiene_optfreq_b3lyp631gd_MOs.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) = -233.415879300 A.U. after 1 cycles NFock= 1 Conv=0.20D-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. 21 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= 7.11D-15 Solved reduced A of dimension 234 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 -0.38127 -0.36214 -0.32709 -0.31682 Alpha occ. eigenvalues -- -0.30190 -0.20104 Alpha virt. eigenvalues -- -0.01512 0.09142 0.10790 0.12717 0.13234 Alpha virt. eigenvalues -- 0.14660 0.16629 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 0.71270 0.76884 Alpha virt. eigenvalues -- 0.84885 0.85094 0.86173 0.87787 0.88193 Alpha virt. eigenvalues -- 0.91192 0.92532 0.93485 0.93830 0.95111 Alpha virt. eigenvalues -- 0.97223 1.07070 1.12596 1.18346 1.21302 Alpha virt. eigenvalues -- 1.27399 1.34123 1.46808 1.47629 1.50815 Alpha virt. eigenvalues -- 1.51657 1.69095 1.70329 1.82005 1.84328 Alpha virt. eigenvalues -- 1.87773 1.89314 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 2.44279 2.49120 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 4.66772 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 0.00023 0.00062 -0.07098 0.07688 0.69767 2 2S -0.00011 0.00025 -0.00300 0.00334 0.03464 3 2PX 0.00011 0.00002 -0.00024 0.00026 -0.00008 4 2PY 0.00001 -0.00004 0.00017 -0.00005 0.00008 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00035 -0.00443 -0.00617 0.00247 -0.00808 7 3PX -0.00009 0.00221 0.00359 -0.00148 0.00119 8 3PY 0.00035 0.00207 0.00052 0.00028 -0.00072 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00002 0.00004 0.00085 -0.00090 -0.00658 11 4YY 0.00002 0.00002 0.00087 -0.00092 -0.00687 12 4ZZ -0.00009 0.00006 0.00083 -0.00088 -0.00683 13 4XY -0.00004 -0.00001 -0.00001 0.00006 -0.00006 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 0.00023 -0.00062 0.07103 0.07684 0.69767 17 2S -0.00011 -0.00025 0.00300 0.00334 0.03464 18 2PX 0.00011 -0.00002 0.00024 0.00026 -0.00008 19 2PY -0.00001 -0.00004 0.00017 0.00005 -0.00008 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00035 0.00443 0.00617 0.00247 -0.00808 22 3PX -0.00009 -0.00221 -0.00359 -0.00148 0.00119 23 3PY -0.00035 0.00207 0.00051 -0.00028 0.00072 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00002 -0.00004 -0.00085 -0.00090 -0.00658 26 4YY 0.00002 -0.00002 -0.00087 -0.00092 -0.00687 27 4ZZ -0.00009 -0.00006 -0.00083 -0.00088 -0.00683 28 4XY 0.00004 -0.00001 -0.00001 -0.00006 0.00006 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 0.01203 -0.01236 0.69853 0.69742 -0.07723 32 2S 0.00038 -0.00023 0.03498 0.03462 -0.00432 33 2PX 0.00015 -0.00007 -0.00014 -0.00008 -0.00021 34 2PY -0.00016 0.00005 0.00014 0.00005 -0.00021 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00283 -0.00695 -0.01355 -0.00999 0.00465 37 3PX -0.00183 0.00188 0.00004 0.00008 0.00116 38 3PY 0.00117 -0.00346 -0.00341 -0.00119 0.00149 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00040 0.00040 -0.00645 -0.00644 0.00053 41 4YY -0.00021 0.00025 -0.00651 -0.00655 0.00060 42 4ZZ -0.00028 0.00029 -0.00662 -0.00676 0.00061 43 4XY 0.00010 -0.00009 0.00010 0.00012 -0.00001 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 0.70199 -0.70224 -0.01261 -0.01216 0.00108 47 2S 0.03519 -0.03601 -0.00098 -0.00076 0.00000 48 2PX 0.00001 0.00000 -0.00015 -0.00020 -0.00004 49 2PY -0.00007 -0.00004 0.00007 -0.00001 0.00002 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.01052 0.02091 0.00560 0.00236 -0.00041 52 3PX -0.00068 0.00215 0.00261 0.00130 -0.00025 53 3PY 0.00126 0.00261 0.00082 -0.00020 -0.00007 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00646 0.00622 -0.00015 -0.00014 0.00003 56 4YY -0.00669 0.00601 -0.00006 -0.00005 0.00001 57 4ZZ -0.00634 0.00604 0.00002 0.00002 -0.00005 58 4XY 0.00003 0.00004 0.00017 0.00015 -0.00003 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 0.70198 0.70224 0.01260 -0.01217 0.00108 62 2S 0.03519 0.03601 0.00097 -0.00076 0.00000 63 2PX 0.00001 0.00000 0.00014 -0.00020 -0.00004 64 2PY 0.00007 -0.00004 0.00007 0.00001 -0.00002 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.01052 -0.02091 -0.00560 0.00236 -0.00041 67 3PX -0.00068 -0.00215 -0.00261 0.00130 -0.00025 68 3PY -0.00126 0.00261 0.00082 0.00020 0.00007 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00646 -0.00622 0.00015 -0.00014 0.00003 71 4YY -0.00669 -0.00601 0.00006 -0.00005 0.00001 72 4ZZ -0.00634 -0.00604 -0.00002 0.00002 -0.00005 73 4XY -0.00003 0.00004 0.00017 -0.00015 0.00003 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 0.01203 0.01236 -0.69809 0.69785 -0.07723 77 2S 0.00038 0.00023 -0.03496 0.03464 -0.00432 78 2PX 0.00015 0.00007 0.00014 -0.00008 -0.00021 79 2PY 0.00016 0.00005 0.00014 -0.00005 0.00021 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00283 0.00695 0.01354 -0.00999 0.00465 82 3PX -0.00183 -0.00188 -0.00004 0.00008 0.00116 83 3PY -0.00117 -0.00346 -0.00341 0.00119 -0.00149 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00040 -0.00040 0.00645 -0.00644 0.00053 86 4YY -0.00021 -0.00025 0.00650 -0.00655 0.00060 87 4ZZ -0.00028 -0.00029 0.00662 -0.00676 0.00061 88 4XY -0.00010 -0.00009 0.00010 -0.00012 0.00001 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 -0.00008 -0.00028 -0.00019 -0.00008 0.00002 98 2S 0.00194 -0.00205 0.00043 0.00024 -0.00003 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 -0.00005 0.00002 0.00033 -0.00026 0.00002 102 2S 0.00038 0.00065 -0.00064 0.00123 0.00016 103 13 H 1S -0.00008 -0.00028 -0.00019 -0.00008 0.00002 104 2S 0.00194 -0.00205 0.00043 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 -0.69855 -0.09603 0.07121 0.10430 -0.08068 2 2S -0.03533 0.18330 -0.14148 -0.20371 0.16364 3 2PX 0.00018 -0.05290 0.06219 0.00034 -0.01409 4 2PY 0.00030 -0.01967 -0.08321 0.03724 0.10049 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 3S 0.01847 0.12104 -0.09039 -0.14604 0.12213 7 3PX -0.00453 -0.00455 -0.01092 -0.00975 0.02517 8 3PY -0.00335 -0.00350 -0.02151 0.00713 0.02957 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00628 0.00270 -0.00638 0.00123 0.00359 11 4YY 0.00609 0.00326 0.00684 -0.00546 -0.00708 12 4ZZ 0.00653 -0.01062 0.00649 0.01063 -0.00673 13 4XY 0.00016 -0.00051 0.00488 -0.00103 0.00020 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 0.69856 -0.09603 -0.07121 0.10430 0.08068 17 2S 0.03533 0.18330 0.14148 -0.20371 -0.16364 18 2PX -0.00018 -0.05290 -0.06219 0.00034 0.01409 19 2PY 0.00030 0.01967 -0.08321 -0.03724 0.10049 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 21 3S -0.01847 0.12104 0.09040 -0.14604 -0.12213 22 3PX 0.00453 -0.00455 0.01092 -0.00975 -0.02517 23 3PY -0.00335 0.00350 -0.02151 -0.00713 0.02957 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00628 0.00270 0.00638 0.00123 -0.00359 26 4YY -0.00609 0.00326 -0.00684 -0.00546 0.00708 27 4ZZ -0.00653 -0.01062 -0.00649 0.01063 0.00673 28 4XY 0.00016 0.00051 0.00488 0.00103 0.00020 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 -0.07143 -0.09402 -0.12609 0.01439 0.01789 32 2S -0.00411 0.17916 0.24548 -0.02795 -0.03579 33 2PX -0.00013 0.01100 0.01661 -0.11132 -0.17697 34 2PY -0.00016 0.05180 0.01813 -0.01322 -0.00999 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 3S 0.00890 0.11651 0.19448 -0.02414 -0.04116 37 3PX 0.00106 -0.00256 -0.00176 -0.02117 -0.04355 38 3PY 0.00379 0.00277 -0.00239 -0.00572 -0.00378 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00035 0.00360 0.00328 0.00273 0.00295 41 4YY 0.00046 0.00194 0.00077 -0.00042 -0.00050 42 4ZZ 0.00054 -0.01024 -0.01242 0.00160 0.00156 43 4XY -0.00004 0.00085 0.00105 -0.00939 -0.00809 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 0.00076 -0.08722 -0.06564 -0.11159 -0.10017 47 2S 0.00031 0.16339 0.12658 0.21646 0.20293 48 2PX -0.00006 0.03540 0.04269 -0.02613 -0.02253 49 2PY 0.00002 0.01684 -0.06509 0.03608 -0.10336 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 51 3S -0.00385 0.12807 0.11041 0.18490 0.19287 52 3PX -0.00140 0.00580 0.00556 -0.01100 -0.01572 53 3PY -0.00092 0.00331 -0.01576 0.00573 -0.04172 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 55 4XX 0.00007 0.00198 0.00601 -0.00559 -0.00088 56 4YY 0.00005 0.00171 -0.00686 0.00408 -0.01064 57 4ZZ 0.00007 -0.00324 -0.00040 0.00028 0.00531 58 4XY -0.00003 -0.00056 -0.00383 0.00152 0.00255 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 -0.00076 -0.08722 0.06565 -0.11159 0.10017 62 2S -0.00031 0.16339 -0.12658 0.21645 -0.20293 63 2PX 0.00006 0.03540 -0.04269 -0.02613 0.02253 64 2PY 0.00002 -0.01684 -0.06509 -0.03608 -0.10336 65 2PZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 66 3S 0.00385 0.12807 -0.11041 0.18490 -0.19287 67 3PX 0.00140 0.00580 -0.00556 -0.01100 0.01572 68 3PY -0.00092 -0.00331 -0.01576 -0.00573 -0.04172 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 70 4XX -0.00007 0.00198 -0.00601 -0.00559 0.00088 71 4YY -0.00005 0.00171 0.00686 0.00408 0.01064 72 4ZZ -0.00007 -0.00324 0.00040 0.00028 -0.00531 73 4XY -0.00003 0.00056 -0.00383 -0.00152 0.00255 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 0.07143 -0.09402 0.12609 0.01439 -0.01789 77 2S 0.00411 0.17916 -0.24548 -0.02795 0.03579 78 2PX 0.00013 0.01100 -0.01661 -0.11132 0.17697 79 2PY -0.00016 -0.05180 0.01813 0.01322 -0.00998 80 2PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 81 3S -0.00890 0.11651 -0.19448 -0.02415 0.04116 82 3PX -0.00106 -0.00256 0.00176 -0.02117 0.04355 83 3PY 0.00379 -0.00277 -0.00239 0.00572 -0.00378 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00035 0.00360 -0.00328 0.00273 -0.00295 86 4YY -0.00046 0.00194 -0.00077 -0.00042 0.00050 87 4ZZ -0.00054 -0.01024 0.01242 0.00160 -0.00156 88 4XY -0.00004 -0.00085 0.00105 0.00939 -0.00809 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 0.00033 0.03852 -0.04042 -0.06187 0.07662 92 2S -0.00024 0.00447 -0.00165 -0.01350 0.02236 93 8 H 1S -0.00033 0.03852 0.04042 -0.06187 -0.07662 94 2S 0.00024 0.00447 0.00165 -0.01350 -0.02236 95 9 H 1S 0.00008 0.03848 0.07594 -0.00525 -0.01031 96 2S 0.00049 0.00398 0.01658 -0.00253 -0.00345 97 10 H 1S 0.00011 0.04183 0.04176 0.07176 0.09499 98 2S -0.00008 0.00419 0.00739 0.01666 0.03406 99 11 H 1S -0.00011 0.04183 -0.04176 0.07176 -0.09499 100 2S 0.00008 0.00419 -0.00739 0.01666 -0.03406 101 12 H 1S -0.00008 0.03848 -0.07594 -0.00525 0.01031 102 2S -0.00049 0.00398 -0.01658 -0.00253 0.00345 103 13 H 1S 0.00011 0.04183 0.04176 0.07176 0.09499 104 2S -0.00008 0.00419 0.00739 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0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 0.00001 0.00000 -0.00017 -0.00025 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 96 97 98 99 100 96 2S 0.16176 97 10 H 1S -0.00016 0.21501 98 2S -0.00010 0.11336 0.15593 99 11 H 1S 0.00000 -0.00005 -0.00184 0.21501 100 2S -0.00012 -0.00184 -0.00805 0.11335 0.15593 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00025 102 2S 0.00001 0.00000 -0.00012 -0.00016 -0.00011 103 13 H 1S -0.00016 -0.00048 -0.00814 0.00000 0.00041 104 2S -0.00011 -0.00814 -0.02553 0.00041 0.00376 105 14 H 1S 0.00000 0.00000 0.00041 -0.00048 -0.00814 106 2S -0.00012 0.00041 0.00377 -0.00814 -0.02553 101 102 103 104 105 101 12 H 1S 0.21690 102 2S 0.11498 0.16176 103 13 H 1S 0.00000 0.00000 0.21501 104 2S 0.00000 -0.00012 0.11336 0.15593 105 14 H 1S -0.00001 -0.00016 -0.00005 -0.00184 0.21501 106 2S -0.00025 -0.00010 -0.00184 -0.00805 0.11336 106 106 2S 0.15593 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.70808 3 2PX 0.76219 4 2PY 0.73487 5 2PZ 0.57587 6 3S 0.50150 7 3PX 0.20033 8 3PY 0.19620 9 3PZ 0.43843 10 4XX 0.01044 11 4YY 0.00237 12 4ZZ -0.02428 13 4XY 0.01244 14 4XZ 0.00333 15 4YZ 0.00527 16 2 C 1S 1.99185 17 2S 0.70808 18 2PX 0.76219 19 2PY 0.73487 20 2PZ 0.57587 21 3S 0.50150 22 3PX 0.20033 23 3PY 0.19620 24 3PZ 0.43843 25 4XX 0.01044 26 4YY 0.00237 27 4ZZ -0.02428 28 4XY 0.01244 29 4XZ 0.00333 30 4YZ 0.00527 31 3 C 1S 1.99188 32 2S 0.70784 33 2PX 0.74703 34 2PY 0.73911 35 2PZ 0.56361 36 3S 0.52741 37 3PX 0.17487 38 3PY 0.22759 39 3PZ 0.42454 40 4XX 0.00093 41 4YY 0.01433 42 4ZZ -0.02442 43 4XY 0.00942 44 4XZ 0.00710 45 4YZ 0.00148 46 4 C 1S 1.99212 47 2S 0.67981 48 2PX 0.70611 49 2PY 0.68441 50 2PZ 0.71783 51 3S 0.59444 52 3PX 0.30700 53 3PY 0.26746 54 3PZ 0.33344 55 4XX -0.00144 56 4YY -0.00185 57 4ZZ 0.00441 58 4XY 0.00823 59 4XZ 0.01058 60 4YZ 0.00688 61 5 C 1S 1.99212 62 2S 0.67981 63 2PX 0.70611 64 2PY 0.68441 65 2PZ 0.71783 66 3S 0.59444 67 3PX 0.30700 68 3PY 0.26746 69 3PZ 0.33344 70 4XX -0.00144 71 4YY -0.00185 72 4ZZ 0.00441 73 4XY 0.00823 74 4XZ 0.01058 75 4YZ 0.00688 76 6 C 1S 1.99188 77 2S 0.70784 78 2PX 0.74703 79 2PY 0.73911 80 2PZ 0.56361 81 3S 0.52741 82 3PX 0.17487 83 3PY 0.22759 84 3PZ 0.42454 85 4XX 0.00093 86 4YY 0.01433 87 4ZZ -0.02442 88 4XY 0.00942 89 4XZ 0.00710 90 4YZ 0.00148 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 0.52890 98 2S 0.32201 99 11 H 1S 0.52890 100 2S 0.32201 101 12 H 1S 0.53301 102 2S 0.34461 103 13 H 1S 0.52890 104 2S 0.32201 105 14 H 1S 0.52890 106 2S 0.32201 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826968 0.418838 -0.030216 -0.032058 -0.023988 0.677132 2 C 0.418838 4.826968 0.677132 -0.023988 -0.032058 -0.030216 3 C -0.030216 0.677132 4.899045 0.371687 -0.026124 -0.029682 4 C -0.032058 -0.023988 0.371687 5.051474 0.340491 -0.026124 5 C -0.023988 -0.032058 -0.026124 0.340491 5.051474 0.371687 6 C 0.677132 -0.030216 -0.029682 -0.026124 0.371687 4.899045 7 H 0.362070 -0.049076 0.006266 -0.000128 0.006708 -0.051083 8 H -0.049076 0.362070 -0.051083 0.006708 -0.000128 0.006266 9 H 0.005726 -0.036252 0.359981 -0.054510 0.004236 0.000067 10 H 0.001410 -0.001535 -0.033734 0.366623 -0.030794 0.001558 11 H -0.001530 0.001409 0.001560 -0.030793 0.366625 -0.033729 12 H -0.036252 0.005726 0.000067 0.004236 -0.054510 0.359981 13 H 0.001409 -0.001530 -0.033730 0.366626 -0.030794 0.001560 14 H -0.001535 0.001410 0.001558 -0.030795 0.366624 -0.033734 7 8 9 10 11 12 1 C 0.362070 -0.049076 0.005726 0.001410 -0.001530 -0.036252 2 C -0.049076 0.362070 -0.036252 -0.001535 0.001409 0.005726 3 C 0.006266 -0.051083 0.359981 -0.033734 0.001560 0.000067 4 C -0.000128 0.006708 -0.054510 0.366623 -0.030793 0.004236 5 C 0.006708 -0.000128 0.004236 -0.030794 0.366625 -0.054510 6 C -0.051083 0.006266 0.000067 0.001558 -0.033729 0.359981 7 H 0.619947 -0.005896 -0.000156 0.000012 -0.000179 -0.008819 8 H -0.005896 0.619947 -0.008819 -0.000179 0.000012 -0.000156 9 H -0.000156 -0.008819 0.608617 -0.000514 -0.000126 0.000008 10 H 0.000012 -0.000179 -0.000514 0.597647 -0.011781 -0.000126 11 H -0.000179 0.000012 -0.000126 -0.011781 0.597645 -0.000517 12 H -0.008819 -0.000156 0.000008 -0.000126 -0.000517 0.608617 13 H 0.000012 -0.000179 -0.000517 -0.042278 0.004592 -0.000126 14 H -0.000179 0.000012 -0.000126 0.004594 -0.042278 -0.000514 13 14 1 C 0.001409 -0.001535 2 C -0.001530 0.001410 3 C -0.033730 0.001558 4 C 0.366626 -0.030795 5 C -0.030794 0.366624 6 C 0.001560 -0.033734 7 H 0.000012 -0.000179 8 H -0.000179 0.000012 9 H -0.000517 -0.000126 10 H -0.042278 0.004594 11 H 0.004592 -0.042278 12 H -0.000126 -0.000514 13 H 0.597645 -0.011782 14 H -0.011782 0.597647 Mulliken charges: 1 1 C -0.118899 2 C -0.118899 3 C -0.112728 4 C -0.309450 5 C -0.309450 6 C -0.112728 7 H 0.120501 8 H 0.120501 9 H 0.122386 10 H 0.149097 11 H 0.149092 12 H 0.122386 13 H 0.149092 14 H 0.149098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001602 2 C 0.001602 3 C 0.009658 4 C -0.011260 5 C -0.011260 6 C 0.009658 APT charges: 1 1 C 0.006833 2 C 0.006833 3 C -0.011285 4 C 0.086319 5 C 0.086319 6 C -0.011285 7 H -0.000126 8 H -0.000126 9 H -0.010294 10 H -0.035726 11 H -0.035720 12 H -0.010294 13 H -0.035720 14 H -0.035726 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006707 2 C 0.006707 3 C -0.021580 4 C 0.014873 5 C 0.014873 6 C -0.021580 Electronic spatial extent (au): = 519.9653 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= -34.1310 YY= -34.4948 ZZ= -38.5448 XY= 0.0000 XZ= -0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5925 YY= 1.2288 ZZ= -2.8213 XY= 0.0000 XZ= -0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0796 YYY= 0.0000 ZZZ= 0.0002 XYY= -0.1030 XXY= 0.0000 XXZ= -0.0002 XZZ= -3.7756 YZZ= 0.0000 YYZ= -0.0001 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6043 YYYY= -307.5752 ZZZZ= -53.1017 XXXY= 0.0000 XXXZ= 0.0020 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.0021 ZZZY= 0.0033 XXYY= -106.5958 XXZZ= -64.2163 YYZZ= -67.0450 XXYZ= -0.0010 YYXZ= 0.0006 ZZXY= 0.0000 N-N= 2.170782199040D+02 E-N=-9.739505319387D+02 KE= 2.310633768698D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187425 15.882116 2 O -10.187253 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 -0.825391 1.428377 8 O -0.736149 1.561360 9 O -0.735117 1.467534 10 O -0.616657 1.435269 11 O -0.583091 1.399943 12 O -0.497591 0.935224 13 O -0.468201 1.324061 14 O -0.449573 0.884063 15 O -0.418353 1.384676 16 O -0.407411 1.218535 17 O -0.381265 1.214132 18 O -0.362136 1.032371 19 O -0.327088 1.387514 20 O -0.316824 1.351919 21 O -0.301899 1.013800 22 O -0.201044 1.198819 23 V -0.015116 1.257393 24 V 0.091422 0.895347 25 V 0.107895 1.482298 26 V 0.127171 0.908772 27 V 0.132339 0.882095 28 V 0.146596 0.970783 29 V 0.166294 1.353849 30 V 0.169295 1.339076 31 V 0.196708 1.194805 32 V 0.230459 1.057726 33 V 0.234839 1.409215 34 V 0.251804 1.369608 35 V 0.272250 1.724107 36 V 0.344092 1.425058 37 V 0.452151 2.166093 38 V 0.487733 1.519976 39 V 0.518491 1.877957 40 V 0.535712 1.929939 41 V 0.540849 1.803324 42 V 0.584980 2.115231 43 V 0.594512 2.004261 44 V 0.614551 2.084659 45 V 0.630371 1.840953 46 V 0.636704 2.066434 47 V 0.644591 2.377479 48 V 0.666918 2.213618 49 V 0.686793 2.443377 50 V 0.709664 2.289653 51 V 0.712702 1.998556 52 V 0.768841 2.537078 53 V 0.848848 2.544382 54 V 0.850936 2.696927 55 V 0.861733 2.664450 56 V 0.877870 2.617104 57 V 0.881928 2.688734 58 V 0.911923 2.476313 59 V 0.925317 2.590057 60 V 0.934847 1.939533 61 V 0.938300 2.494291 62 V 0.951109 2.709092 63 V 0.972229 2.597747 64 V 1.070702 2.235155 65 V 1.125963 2.252138 66 V 1.183464 2.301766 67 V 1.213020 2.219602 68 V 1.273990 2.393957 69 V 1.341227 2.414651 70 V 1.468078 2.616407 71 V 1.476293 2.516280 72 V 1.508152 2.647016 73 V 1.516574 2.703438 74 V 1.690952 2.897648 75 V 1.703292 3.039732 76 V 1.820047 2.932563 77 V 1.843279 3.110749 78 V 1.877730 3.078924 79 V 1.893136 3.224102 80 V 1.906503 3.321908 81 V 2.004724 3.210357 82 V 2.006558 3.479968 83 V 2.013105 3.487343 84 V 2.117681 3.597244 85 V 2.148319 3.376495 86 V 2.203029 3.503172 87 V 2.216186 3.576846 88 V 2.231649 3.419992 89 V 2.335581 3.576142 90 V 2.351569 3.684913 91 V 2.442787 3.823131 92 V 2.491195 3.863905 93 V 2.545383 4.212150 94 V 2.592230 3.856959 95 V 2.637849 4.196153 96 V 2.663516 4.634914 97 V 2.690628 4.155816 98 V 2.720729 4.445142 99 V 2.981080 4.835524 100 V 3.220421 5.016751 101 V 4.078524 10.146364 102 V 4.162740 10.185576 103 V 4.175241 10.198835 104 V 4.346841 10.157136 105 V 4.403412 10.282269 106 V 4.667725 10.519856 Total kinetic energy from orbitals= 2.310633768698D+02 Exact polarizability: 69.977 0.000 70.222 0.000 -0.001 33.032 Approx polarizability: 105.735 0.000 105.372 -0.001 -0.002 48.424 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 --- -153.9797 -9.2137 -3.6867 -0.0004 0.0007 0.0009 Low frequencies --- 1.9554 292.3241 479.2346 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4633201 1.0548684 3.8638013 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 -- -153.9788 292.3241 479.2346 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 0.13 0.00 0.00 0.18 2 6 0.00 0.00 0.07 0.00 0.00 0.13 0.00 0.00 -0.18 3 6 0.00 0.00 0.07 0.00 0.00 -0.20 0.00 0.00 0.14 4 6 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 0.00 0.04 5 6 0.00 0.00 0.14 0.00 0.00 0.05 0.00 0.00 -0.04 6 6 0.00 0.00 -0.07 0.00 0.00 -0.20 0.00 0.00 -0.14 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 0.24 0.15 -0.36 -0.24 -0.03 0.22 0.23 -0.01 -0.12 11 1 -0.24 0.15 0.36 -0.24 0.03 0.22 -0.23 -0.01 0.12 12 1 0.00 0.00 -0.15 0.00 0.00 -0.47 0.00 0.00 0.06 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 -- 524.4573 584.3322 654.1278 Red. masses -- 5.6839 6.4601 1.0749 Frc consts -- 0.9211 1.2996 0.2710 IR Inten -- 2.8354 0.3284 54.7994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.20 0.00 0.23 -0.04 0.00 0.00 0.00 0.03 2 6 0.21 -0.20 0.00 0.23 0.04 0.00 0.00 0.00 0.03 3 6 0.16 -0.05 0.00 -0.01 0.38 0.00 0.00 0.00 0.04 4 6 0.22 0.23 0.00 -0.21 0.07 0.00 0.00 0.00 0.03 5 6 -0.22 0.23 0.00 -0.21 -0.07 0.00 0.00 0.00 0.03 6 6 -0.16 -0.05 0.00 -0.01 -0.38 0.00 0.00 0.00 0.04 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 0.24 0.15 0.02 -0.09 -0.08 -0.01 0.19 0.07 -0.13 11 1 -0.24 0.15 -0.02 -0.09 0.08 -0.01 0.19 -0.07 -0.13 12 1 0.17 -0.06 0.00 -0.07 -0.38 0.00 0.00 0.00 -0.46 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 -- 785.4371 830.8492 840.8108 Red. masses -- 1.4792 4.2849 1.3530 Frc consts -- 0.5377 1.7427 0.5636 IR Inten -- 0.0000 0.8575 4.6782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 -0.11 -0.02 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 -0.14 -0.11 0.02 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 -0.02 -0.12 0.15 0.00 0.00 0.00 -0.08 4 6 0.00 0.00 -0.04 0.24 0.21 0.00 0.00 0.00 0.09 5 6 0.00 0.00 0.04 0.24 -0.21 0.00 0.00 0.00 0.09 6 6 0.00 0.00 0.02 -0.12 -0.15 0.00 0.00 0.00 -0.08 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 -0.11 0.00 0.03 0.20 0.22 0.02 0.22 0.34 -0.19 11 1 0.11 0.00 -0.03 0.20 -0.22 0.02 0.22 -0.34 -0.19 12 1 0.00 0.00 -0.62 -0.35 -0.15 0.00 0.00 0.00 0.14 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 -- 920.7745 964.8267 972.5543 Red. masses -- 2.2472 2.9146 6.0922 Frc consts -- 1.1226 1.5985 3.3951 IR Inten -- 10.7504 0.7044 4.4380 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 0.12 0.22 0.00 0.28 0.15 0.00 2 6 -0.04 -0.04 0.00 0.12 -0.22 0.00 -0.28 0.15 0.00 3 6 -0.09 0.15 0.00 -0.05 -0.11 0.00 -0.02 -0.25 0.00 4 6 0.14 -0.05 0.00 -0.03 0.10 0.00 0.25 0.10 0.00 5 6 -0.14 -0.05 0.00 -0.03 -0.10 0.00 -0.25 0.10 0.00 6 6 0.09 0.15 0.00 -0.05 0.11 0.00 0.02 -0.25 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 0.25 -0.27 0.01 -0.07 0.14 0.01 0.19 0.10 0.03 11 1 -0.25 -0.27 -0.01 -0.08 -0.14 0.01 -0.19 0.11 -0.03 12 1 0.24 0.15 0.00 -0.45 0.12 0.00 -0.09 -0.24 0.00 13 1 0.25 -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 -- 982.6449 996.7769 1041.0878 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 -0.08 0.00 0.00 -0.08 0.00 0.00 -0.02 2 6 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 0.02 3 6 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 -0.12 4 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.17 5 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.17 6 6 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.12 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 0.02 -0.03 0.01 -0.07 0.00 0.02 0.40 0.10 -0.14 11 1 0.02 0.03 0.01 0.07 0.00 -0.02 -0.40 0.10 0.14 12 1 0.00 0.00 -0.46 0.00 0.00 -0.40 0.00 0.00 -0.25 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 -- 1096.3617 1205.5628 1221.3281 Red. masses -- 1.9662 1.0178 1.0919 Frc consts -- 1.3925 0.8715 0.9596 IR Inten -- 2.1154 0.5563 0.0523 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 -0.01 0.01 0.00 -0.01 0.03 0.00 2 6 0.01 0.07 0.00 -0.01 -0.01 0.00 0.01 0.03 0.00 3 6 0.06 -0.05 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 4 6 -0.07 0.16 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 5 6 -0.07 -0.16 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 6 6 0.06 0.05 0.00 0.00 0.00 0.00 0.04 -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 -0.16 0.29 0.01 -0.11 0.19 0.00 0.02 -0.07 0.00 11 1 -0.16 -0.29 0.01 -0.11 -0.19 0.00 -0.02 -0.07 0.00 12 1 0.12 0.05 0.00 0.45 -0.01 0.00 0.54 -0.05 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 -- 1240.1080 1301.4897 1368.6994 Red. masses -- 1.1084 1.0806 1.6409 Frc consts -- 1.0043 1.0784 1.8112 IR Inten -- 2.3409 0.0000 0.0248 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 3 6 0.00 0.00 -0.05 0.00 0.00 0.03 0.06 -0.04 0.00 4 6 0.00 0.00 0.04 0.00 0.00 0.05 -0.06 0.13 0.00 5 6 0.00 0.00 0.04 0.00 0.00 -0.05 -0.06 -0.13 0.00 6 6 0.00 0.00 -0.05 0.00 0.00 -0.03 0.06 0.04 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 0.31 -0.38 0.00 -0.19 0.46 -0.02 0.28 -0.35 -0.02 11 1 0.31 0.38 0.00 0.19 0.46 0.02 0.28 0.34 -0.02 12 1 0.00 0.00 0.07 0.00 0.00 0.02 0.15 0.04 0.00 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 -0.19 -0.46 0.02 0.28 0.35 0.02 22 23 24 A A A Frequencies -- 1377.9598 1416.8680 1462.7626 Red. masses -- 1.3116 1.5855 1.6536 Frc consts -- 1.4673 1.8754 2.0846 IR Inten -- 1.1760 0.9143 0.0380 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 -0.01 0.06 0.00 0.00 -0.14 0.00 2 6 -0.03 -0.04 0.00 0.01 0.06 0.00 0.00 0.14 0.00 3 6 -0.04 -0.01 0.00 0.09 -0.04 0.00 0.09 -0.04 0.00 4 6 -0.06 0.08 0.00 -0.10 0.05 0.00 -0.01 -0.01 0.00 5 6 0.06 0.08 0.00 0.10 0.05 0.00 -0.01 0.01 0.00 6 6 0.04 -0.01 0.00 -0.09 -0.04 0.00 0.09 0.04 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 0.21 -0.31 -0.01 0.16 -0.21 -0.05 -0.10 0.05 0.02 11 1 -0.21 -0.31 0.01 -0.16 -0.21 0.05 -0.10 -0.05 0.02 12 1 -0.34 -0.01 0.00 0.31 -0.05 0.00 -0.50 0.04 0.00 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 -- 1503.6594 1526.5724 1687.7410 Red. masses -- 1.0786 1.0980 6.7148 Frc consts -- 1.4369 1.5076 11.2692 IR Inten -- 0.4699 4.2474 4.1547 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 0.00 0.00 -0.24 0.26 0.00 2 6 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.24 -0.26 0.00 3 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.32 0.16 0.00 4 6 -0.03 -0.04 0.00 0.05 0.04 0.00 -0.02 -0.03 0.00 5 6 0.03 -0.04 0.00 0.05 -0.04 0.00 -0.02 0.03 0.00 6 6 0.00 0.01 0.00 -0.01 0.01 0.00 0.32 -0.16 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 0.30 0.24 -0.31 -0.30 -0.24 0.32 -0.22 0.09 0.08 11 1 -0.30 0.24 0.31 -0.30 0.24 0.32 -0.22 -0.09 0.08 12 1 0.00 0.01 0.00 0.05 0.00 0.00 -0.24 -0.18 0.00 13 1 0.30 0.24 0.31 -0.30 -0.24 -0.32 -0.22 0.09 -0.08 14 1 -0.30 0.24 -0.31 -0.30 0.24 -0.32 -0.22 -0.09 -0.08 28 29 30 A A A Frequencies -- 1743.7273 3011.9294 3023.1909 Red. masses -- 5.4744 1.0605 1.1033 Frc consts -- 9.8071 5.6685 5.9413 IR Inten -- 1.1682 30.9182 0.0009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.29 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 -0.07 5 6 -0.04 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 0.07 6 6 0.29 -0.12 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 0.12 0.01 -0.06 0.24 0.16 0.41 0.26 0.17 0.39 11 1 -0.12 0.01 0.06 -0.24 0.16 -0.41 -0.26 0.17 -0.39 12 1 -0.26 -0.16 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 1 0.12 0.01 0.06 0.24 0.16 -0.41 -0.26 -0.17 0.39 14 1 -0.12 0.01 -0.06 -0.24 0.16 0.41 0.26 -0.17 -0.39 31 32 33 A A A Frequencies -- 3027.7321 3049.7421 3161.2448 Red. masses -- 1.0608 1.1017 1.0838 Frc consts -- 5.7293 6.0371 6.3813 IR Inten -- 52.6080 52.9432 6.1132 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 -0.03 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 4 6 -0.04 -0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 5 6 -0.04 0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 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 0.24 0.16 0.40 -0.26 -0.16 -0.39 -0.01 0.00 -0.01 11 1 0.24 -0.16 0.41 -0.26 0.16 -0.39 0.01 0.00 0.01 12 1 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 -0.56 0.00 13 1 0.24 0.16 -0.41 0.26 0.16 -0.39 -0.01 0.00 0.01 14 1 0.24 -0.16 -0.40 0.26 -0.16 -0.39 0.01 0.00 -0.01 34 35 36 A A A Frequencies -- 3165.5184 3183.0315 3195.6109 Red. masses -- 1.0860 1.0955 1.0977 Frc consts -- 6.4118 6.5398 6.6042 IR Inten -- 3.2745 58.7238 27.9330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.05 -0.02 0.00 -0.05 -0.03 0.00 2 6 -0.02 0.01 0.00 0.05 -0.02 0.00 -0.05 0.03 0.00 3 6 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 -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 0.01 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 11 1 0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 12 1 -0.01 -0.64 0.00 0.01 0.43 0.00 0.00 0.29 0.00 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 -- 360.56561 364.18147 702.96136 X 1.00000 0.00000 0.00001 Y 0.00000 1.00000 0.00001 Z -0.00001 -0.00001 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 322041.2 (Joules/Mol) 76.96969 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 420.59 689.51 754.58 840.72 941.14 (Kelvin) 1130.07 1195.41 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 2038.55 2104.59 2163.43 2196.39 2428.28 2508.83 4333.49 4349.69 4356.23 4387.89 4548.32 4554.47 4579.67 4597.77 Zero-point correction= 0.122659 (Hartree/Particle) Thermal correction to Energy= 0.127255 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 0.236403D-43 -43.626346 -100.453375 Total V=0 0.620523D+13 12.792758 29.456413 Vib (Bot) 0.771952D-56 -56.112409 -129.203597 Vib (Bot) 1 0.653351D+00 -0.184853 -0.425640 Vib (Bot) 2 0.349216D+00 -0.456906 -1.052065 Vib (Bot) 3 0.306513D+00 -0.513551 -1.182494 Vib (Bot) 4 0.259648D+00 -0.585616 -1.348430 Vib (V=0) 0.202626D+01 0.306695 0.706190 Vib (V=0) 1 0.132272D+01 0.121468 0.279690 Vib (V=0) 2 0.110988D+01 0.045275 0.104251 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 0.108759D+06 5.036463 11.596885 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093873 -0.000171108 0.000000519 2 6 0.000093871 0.000171122 -0.000000754 3 6 -0.000134277 0.000005290 0.000000542 4 6 0.000109806 -0.000139034 -0.000000013 5 6 0.000109766 0.000139016 0.000000365 6 6 -0.000134227 -0.000005284 -0.000000588 7 1 -0.000021365 0.000033574 -0.000000211 8 1 -0.000021359 -0.000033574 0.000000158 9 1 0.000001670 -0.000012220 0.000000660 10 1 -0.000024291 -0.000010088 -0.000004403 11 1 -0.000025334 0.000010161 -0.000003002 12 1 0.000001666 0.000012217 -0.000000313 13 1 -0.000025424 -0.000010298 0.000002822 14 1 -0.000024374 0.000010227 0.000004219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171122 RMS 0.000065731 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115883 RMS 0.000028492 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 0.32277 0.33142 0.33494 0.33786 Eigenvalues --- 0.35578 0.35579 0.35899 0.35902 0.58134 Eigenvalues --- 0.58807 Eigenvalue 1 is -1.44D-03 should be greater than 0.000000 Eigenvector: D24 D23 D27 D26 D22 1 -0.26685 -0.26684 -0.26684 -0.26684 -0.26418 D21 D20 D25 D19 D28 1 -0.26418 -0.26418 -0.26418 -0.26152 0.18979 Angle between quadratic step and forces= 50.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019978 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77268 -0.00009 0.00000 -0.00036 -0.00036 2.77232 R2 2.53140 0.00009 0.00000 0.00020 0.00020 2.53161 R3 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05517 R4 2.53140 0.00009 0.00000 0.00020 0.00020 2.53161 R5 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05517 R6 2.85532 -0.00007 0.00000 -0.00035 -0.00035 2.85497 R7 2.05732 0.00001 0.00000 0.00004 0.00004 2.05736 R8 2.94890 0.00012 0.00000 0.00053 0.00053 2.94943 R9 2.07754 0.00002 0.00000 0.00007 0.00007 2.07761 R10 2.07753 0.00002 0.00000 0.00006 0.00006 2.07760 R11 2.85532 -0.00007 0.00000 -0.00035 -0.00035 2.85497 R12 2.07753 0.00002 0.00000 0.00006 0.00006 2.07760 R13 2.07754 0.00002 0.00000 0.00007 0.00007 2.07761 R14 2.05732 0.00001 0.00000 0.00004 0.00004 2.05736 A1 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A2 2.06491 0.00004 0.00000 0.00042 0.00042 2.06533 A3 2.10050 -0.00004 0.00000 -0.00041 -0.00041 2.10009 A4 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A5 2.06491 0.00004 0.00000 0.00042 0.00042 2.06533 A6 2.10050 -0.00004 0.00000 -0.00041 -0.00041 2.10009 A7 2.14984 0.00001 0.00000 0.00010 0.00010 2.14994 A8 2.10016 -0.00001 0.00000 -0.00014 -0.00014 2.10002 A9 2.03318 -0.00001 0.00000 0.00005 0.00005 2.03322 A10 2.01557 -0.00001 0.00000 -0.00008 -0.00008 2.01548 A11 1.89017 0.00001 0.00000 0.00019 0.00019 1.89036 A12 1.89018 0.00001 0.00000 0.00020 0.00020 1.89039 A13 1.91626 0.00000 0.00000 -0.00005 -0.00005 1.91621 A14 1.91624 0.00000 0.00000 -0.00006 -0.00006 1.91618 A15 1.82562 -0.00001 0.00000 -0.00021 -0.00021 1.82541 A16 2.01557 -0.00001 0.00000 -0.00008 -0.00008 2.01548 A17 1.91624 0.00000 0.00000 -0.00007 -0.00007 1.91618 A18 1.91625 0.00000 0.00000 -0.00004 -0.00004 1.91621 A19 1.89019 0.00001 0.00000 0.00020 0.00020 1.89039 A20 1.89017 0.00001 0.00000 0.00019 0.00019 1.89036 A21 1.82562 -0.00001 0.00000 -0.00021 -0.00021 1.82541 A22 2.14984 0.00001 0.00000 0.00010 0.00010 2.14994 A23 2.10016 -0.00001 0.00000 -0.00014 -0.00014 2.10002 A24 2.03318 -0.00001 0.00000 0.00005 0.00005 2.03322 D1 0.00009 0.00000 0.00000 0.00010 0.00010 0.00019 D2 -3.14152 0.00000 0.00000 0.00009 0.00009 -3.14143 D3 -3.14151 0.00000 0.00000 0.00008 0.00008 -3.14143 D4 0.00006 0.00000 0.00000 0.00007 0.00007 0.00014 D5 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D6 3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14154 D7 -3.14155 0.00000 0.00000 0.00003 0.00003 -3.14152 D8 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D9 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D10 3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14154 D11 -3.14156 0.00000 0.00000 0.00003 0.00003 -3.14152 D12 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D13 -0.00022 0.00000 0.00000 -0.00024 -0.00024 -0.00045 D14 2.15621 0.00000 0.00000 -0.00021 -0.00021 2.15600 D15 -2.15663 0.00000 0.00000 -0.00026 -0.00026 -2.15688 D16 3.14143 0.00000 0.00000 -0.00019 -0.00019 3.14123 D17 -0.98534 0.00000 0.00000 -0.00017 -0.00017 -0.98550 D18 0.98501 0.00000 0.00000 -0.00021 -0.00021 0.98480 D19 0.00031 0.00000 0.00000 0.00031 0.00031 0.00062 D20 2.14296 0.00001 0.00000 0.00046 0.00046 2.14342 D21 -2.14232 -0.00001 0.00000 0.00015 0.00015 -2.14217 D22 -2.14233 -0.00001 0.00000 0.00016 0.00016 -2.14217 D23 0.00032 0.00000 0.00000 0.00031 0.00031 0.00063 D24 1.99822 -0.00001 0.00000 0.00000 0.00000 1.99823 D25 2.14295 0.00001 0.00000 0.00047 0.00047 2.14342 D26 -1.99758 0.00001 0.00000 0.00062 0.00062 -1.99696 D27 0.00032 0.00000 0.00000 0.00031 0.00031 0.00063 D28 -0.00023 0.00000 0.00000 -0.00022 -0.00022 -0.00045 D29 3.14141 0.00000 0.00000 -0.00018 -0.00018 3.14123 D30 -2.15665 0.00000 0.00000 -0.00023 -0.00023 -2.15688 D31 0.98499 0.00000 0.00000 -0.00019 -0.00019 0.98480 D32 2.15618 0.00000 0.00000 -0.00018 -0.00018 2.15600 D33 -0.98536 0.00000 0.00000 -0.00014 -0.00014 -0.98550 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000574 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-1.443977D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3396 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3396 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0876 -DE/DX = 0.0 ! ! R6 R(3,4) 1.511 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.0887 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5605 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0994 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0994 -DE/DX = 0.0 ! ! R11 R(5,6) 1.511 -DE/DX = -0.0001 ! ! R12 R(5,11) 1.0994 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0994 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.3397 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.3107 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.3496 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3397 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.3107 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.3496 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.1769 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.3306 -DE/DX = 0.0 ! ! A9 A(4,3,9) 116.4926 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.4834 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.2988 -DE/DX = 0.0 ! ! A12 A(3,4,13) 108.2995 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.7934 -DE/DX = 0.0 ! ! A14 A(5,4,13) 109.7925 -DE/DX = 0.0 ! ! A15 A(10,4,13) 104.6003 -DE/DX = 0.0 ! ! A16 A(4,5,6) 115.4834 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.7927 -DE/DX = 0.0 ! ! A18 A(4,5,14) 109.7932 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.2997 -DE/DX = 0.0 ! ! A20 A(6,5,14) 108.2986 -DE/DX = 0.0 ! ! A21 A(11,5,14) 104.6003 -DE/DX = 0.0 ! ! A22 A(1,6,5) 123.1769 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.3306 -DE/DX = 0.0 ! ! A24 A(5,6,12) 116.4926 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0054 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9959 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9952 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0035 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0017 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9988 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9977 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0006 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0006 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 179.9978 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.998 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0009 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0123 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 123.5416 -DE/DX = 0.0 ! ! D15 D(2,3,4,13) -123.5657 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 179.9904 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -56.4556 -DE/DX = 0.0 ! ! D18 D(9,3,4,13) 56.4371 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0177 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 122.7825 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -122.7461 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -122.7465 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 0.0184 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 114.4898 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 122.7821 -DE/DX = 0.0 ! ! D26 D(13,4,5,11) -114.4531 -DE/DX = 0.0 ! ! D27 D(13,4,5,14) 0.0184 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -0.0134 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 179.9894 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -123.5671 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 56.4357 -DE/DX = 0.0 ! ! D32 D(14,5,6,1) 123.5401 -DE/DX = 0.0 ! ! D33 D(14,5,6,12) -56.457 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RB3LYP|6-31G(d)|C6H8|JAG115|17-Nov -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,1.2797470667,0.7336471807,-0.00007 14606|C,1.2797784257,-0.7335921769,0.0000391786|C,0.1356765076,-1.4303 374466,0.0000488147|C,-1.2283045347,-0.7802721223,-0.0000651387|C,-1.2 283378494,0.7802200766,0.000105942|C,0.1356153743,1.4303435919,-0.0000 587436|H,2.2372083895,1.2494433972,-0.0001547855|H,2.2372617766,-1.249 3474925,0.0000922467|H,0.1548739918,-2.5188549669,0.0000950677|H,-1.78 79952425,-1.1524734165,-0.8700419727|H,-1.788324362,1.1525747704,-0.86 96115719|H,0.1547664392,2.5188619345,-0.0001221765|H,-1.7882373103,-1. 1526468956,0.8696786051|H,-1.7880066724,1.1523935661,0.8701089947||Ver 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,0.00094211,0.01402575,-0.00819684,-0.02524445,0.00062601,0.00036691,0 .00031850,-0.00061260,0.00024457,0.00253282,-0.11145582,0.07051311,0.2 2580943||-0.00009387,0.00017111,-0.00000052,-0.00009387,-0.00017112,0. 00000075,0.00013428,-0.00000529,-0.00000054,-0.00010981,0.00013903,0.0 0000001,-0.00010977,-0.00013902,-0.00000037,0.00013423,0.00000528,0.00 000059,0.00002137,-0.00003357,0.00000021,0.00002136,0.00003357,-0.0000 0016,-0.00000167,0.00001222,-0.00000066,0.00002429,0.00001009,0.000004 40,0.00002533,-0.00001016,0.00000300,-0.00000167,-0.00001222,0.0000003 1,0.00002542,0.00001030,-0.00000282,0.00002437,-0.00001023,-0.00000422 |||@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 0 hours 2 minutes 1.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 15:35:53 2017.