Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5340. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Mar-2017 ****************************************** %chk=H:\zz transition states\exercise 2\cyclohexadiene_minimise_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=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=101,11=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=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.3839 2.36842 0. C 2.38393 0.90671 0.00003 C 1.23406 0.21648 -0.00003 C -0.11717 0.8661 -0.00004 C -0.11721 2.40892 0.00005 C 1.23399 3.0586 -0.00006 H 3.35385 2.86094 -0.00002 H 3.35391 0.41423 0.00007 H 1.21708 -0.87218 -0.0001 H -0.68282 0.5018 -0.88396 H -0.68301 2.77329 -0.88374 H 1.21697 4.14726 -0.00018 H -0.68275 2.77317 0.88407 H -0.68283 0.50173 0.88386 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(4,14) 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(5,13) 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(3,4,14) 108.4699 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.1461 estimate D2E/DX2 ! ! A14 A(5,4,14) 109.1444 estimate D2E/DX2 ! ! A15 A(10,4,14) 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(4,5,13) 109.1446 estimate D2E/DX2 ! ! A19 A(6,5,11) 108.4722 estimate D2E/DX2 ! ! A20 A(6,5,13) 108.4693 estimate D2E/DX2 ! ! A21 A(11,5,13) 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(2,3,4,14) -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(9,3,4,14) 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(3,4,5,13) -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(10,4,5,13) 114.7734 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 122.6236 estimate D2E/DX2 ! ! D26 D(14,4,5,11) -114.7561 estimate D2E/DX2 ! ! D27 D(14,4,5,13) 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(13,5,6,1) 122.9608 estimate D2E/DX2 ! ! D33 D(13,5,6,12) -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 2.383901 2.368421 0.000000 2 6 0 2.383931 0.906705 0.000034 3 6 0 1.234057 0.216479 -0.000034 4 6 0 -0.117174 0.866099 -0.000036 5 6 0 -0.117207 2.408921 0.000048 6 6 0 1.233994 3.058599 -0.000062 7 1 0 3.353855 2.860939 -0.000016 8 1 0 3.353906 0.414227 0.000068 9 1 0 1.217081 -0.872182 -0.000100 10 1 0 -0.682824 0.501800 -0.883958 11 1 0 -0.683011 2.773292 -0.883744 12 1 0 1.216974 4.147260 -0.000180 13 1 0 -0.682754 2.773170 0.884066 14 1 0 -0.682833 0.501734 0.883859 --------------------------------------------------------------------- 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 3.217105 3.697264 3.315489 2.176795 1.110859 14 H 3.697375 3.217171 2.130048 1.110857 2.176791 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 2.130041 4.133221 4.758223 4.204725 2.878373 14 H 3.315585 4.758354 4.133280 2.505734 1.767817 11 12 13 14 11 H 0.000000 12 H 2.505677 0.000000 13 H 1.767810 2.505789 0.000000 14 H 2.878263 4.204837 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 -1.783194 1.135636 0.884073 14 1 0 -1.783275 -1.135800 0.883866 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0725843 4.9688780 2.5911672 Standard basis: 6-31G(d,p) (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 H7 Shell 27 P 1 bf 93 - 95 4.258337337695 2.311892752880 -0.000017136380 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 96 - 96 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 29 S 1 bf 97 - 97 4.258429514723 -2.311722853250 0.000141600615 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 30 P 1 bf 98 - 100 4.258429514723 -2.311722853250 0.000141600615 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 101 - 101 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 32 S 1 bf 102 - 102 0.220413263109 -4.742679890947 -0.000175873375 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 33 P 1 bf 103 - 105 0.220413263109 -4.742679890947 -0.000175873375 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 -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 35 S 1 bf 107 - 107 -3.369884507386 -2.146226938850 -1.670425433735 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 -3.369884507386 -2.146226938850 -1.670425433735 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 -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 38 S 1 bf 112 - 112 -3.370233987878 2.146270854510 -1.670021032343 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 -3.370233987878 2.146270854510 -1.670021032343 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 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 41 S 1 bf 117 - 117 0.220219676691 4.742690829137 -0.000327051466 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 0.220219676691 4.742690829137 -0.000327051466 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 -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 H13 Shell 44 S 1 bf 122 - 122 -3.369748328471 2.146040307481 1.670655722634 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 -3.369748328471 2.146040307481 1.670655722634 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -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 H14 Shell 47 S 1 bf 127 - 127 -3.369901515034 -2.146351660759 1.670264549324 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -3.369901515034 -2.146351660759 1.670264549324 0.1100000000D+01 0.1000000000D+01 There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 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= 130 RedAO= T EigKep= 9.04D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37451866. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.426656395 A.U. after 12 cycles NFock= 12 Conv=0.60D-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) (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 -- -10.18777 -10.18757 -10.18066 -10.18065 -10.17703 Alpha occ. eigenvalues -- -10.17670 -0.82871 -0.73709 -0.73624 -0.61331 Alpha occ. eigenvalues -- -0.58527 -0.49785 -0.46545 -0.45106 -0.42182 Alpha occ. eigenvalues -- -0.40659 -0.38123 -0.35962 -0.32712 -0.31506 Alpha occ. eigenvalues -- -0.30294 -0.20002 Alpha virt. eigenvalues -- -0.01761 0.08819 0.10590 0.12554 0.12799 Alpha virt. eigenvalues -- 0.14610 0.16929 0.17126 0.19624 0.22974 Alpha virt. eigenvalues -- 0.23757 0.25323 0.27338 0.34558 0.45507 Alpha virt. eigenvalues -- 0.47946 0.52026 0.53785 0.53958 0.58233 Alpha virt. eigenvalues -- 0.59173 0.61240 0.63271 0.63539 0.63987 Alpha virt. eigenvalues -- 0.66156 0.68321 0.68504 0.70604 0.76359 Alpha virt. eigenvalues -- 0.82395 0.83271 0.83584 0.85706 0.86136 Alpha virt. eigenvalues -- 0.90011 0.90048 0.91693 0.92191 0.92997 Alpha virt. eigenvalues -- 0.96972 1.06066 1.11834 1.18449 1.20625 Alpha virt. eigenvalues -- 1.23327 1.31466 1.36556 1.41588 1.42145 Alpha virt. eigenvalues -- 1.47514 1.62337 1.66886 1.70215 1.80934 Alpha virt. eigenvalues -- 1.81918 1.83450 1.83669 1.84745 1.85688 Alpha virt. eigenvalues -- 1.94821 1.95724 2.00123 2.00295 2.03533 Alpha virt. eigenvalues -- 2.09719 2.15354 2.19318 2.22374 2.26174 Alpha virt. eigenvalues -- 2.28389 2.34029 2.34328 2.38623 2.40609 Alpha virt. eigenvalues -- 2.45036 2.46556 2.48196 2.49815 2.53775 Alpha virt. eigenvalues -- 2.54280 2.55071 2.58211 2.61009 2.68079 Alpha virt. eigenvalues -- 2.71522 2.72473 2.75942 2.79796 2.87398 Alpha virt. eigenvalues -- 2.93148 3.00096 3.09991 3.20278 3.24833 Alpha virt. eigenvalues -- 3.28021 3.29884 3.34868 3.37142 3.48132 Alpha virt. eigenvalues -- 3.49909 3.79494 4.13463 4.23285 4.29715 Alpha virt. eigenvalues -- 4.48157 4.54732 4.82954 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18777 -10.18757 -10.18066 -10.18065 -10.17703 1 1 C 1S 0.00024 -0.00066 0.07892 0.07495 0.69770 2 2S -0.00011 -0.00027 0.00336 0.00328 0.03461 3 2PX 0.00010 -0.00002 0.00025 0.00023 -0.00004 4 2PY 0.00000 0.00005 -0.00019 -0.00005 0.00010 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00033 0.00488 0.00665 0.00204 -0.00807 7 3PX -0.00008 -0.00243 -0.00392 -0.00131 0.00131 8 3PY 0.00037 -0.00225 -0.00052 0.00030 -0.00064 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00003 -0.00002 -0.00098 -0.00092 -0.00646 11 4YY 0.00002 -0.00002 -0.00097 -0.00090 -0.00684 12 4ZZ -0.00010 -0.00007 -0.00092 -0.00086 -0.00682 13 4XY -0.00005 0.00001 0.00000 0.00005 -0.00002 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 0.00024 0.00066 -0.06782 0.08513 0.69689 17 2S -0.00011 0.00027 -0.00288 0.00372 0.03457 18 2PX 0.00010 0.00002 -0.00021 0.00027 -0.00004 19 2PY 0.00000 0.00005 -0.00018 0.00008 -0.00010 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00033 -0.00488 -0.00631 0.00294 -0.00805 22 3PX -0.00008 0.00243 0.00370 -0.00184 0.00130 23 3PY -0.00036 -0.00225 -0.00056 -0.00022 0.00065 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00003 0.00002 0.00084 -0.00105 -0.00646 26 4YY 0.00002 0.00002 0.00084 -0.00102 -0.00683 27 4ZZ -0.00010 0.00007 0.00079 -0.00098 -0.00681 28 4XY 0.00005 0.00001 -0.00001 -0.00005 0.00002 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 0.01267 0.01303 -0.64812 0.74388 -0.08057 32 2S 0.00039 0.00022 -0.03247 0.03692 -0.00447 33 2PX 0.00016 0.00008 0.00014 -0.00011 -0.00022 34 2PY -0.00015 -0.00005 -0.00009 0.00001 -0.00017 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00296 0.00771 0.01314 -0.01097 0.00471 37 3PX -0.00187 -0.00203 0.00009 0.00006 0.00118 38 3PY 0.00130 0.00383 0.00369 -0.00163 0.00160 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00041 -0.00041 0.00596 -0.00684 0.00055 41 4YY -0.00024 -0.00026 0.00590 -0.00684 0.00055 42 4ZZ -0.00029 -0.00031 0.00612 -0.00719 0.00064 43 4XY 0.00011 0.00010 -0.00010 0.00014 -0.00002 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 0.70186 0.70239 0.01237 -0.01370 0.00119 47 2S 0.03511 0.03602 0.00097 -0.00085 0.00001 48 2PX -0.00003 -0.00005 0.00011 -0.00018 -0.00004 49 2PY -0.00009 0.00001 -0.00009 0.00002 0.00002 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.01048 -0.02188 -0.00593 0.00278 -0.00043 52 3PX -0.00083 -0.00276 -0.00265 0.00154 -0.00027 53 3PY 0.00117 -0.00303 -0.00118 -0.00003 -0.00009 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00637 -0.00610 0.00017 -0.00016 0.00003 56 4YY -0.00663 -0.00593 0.00008 -0.00007 0.00001 57 4ZZ -0.00621 -0.00588 0.00001 -0.00003 -0.00006 58 4XY 0.00006 0.00002 -0.00013 0.00014 -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 0.70211 -0.70213 -0.01415 -0.01187 0.00120 62 2S 0.03512 -0.03601 -0.00107 -0.00071 0.00001 63 2PX -0.00003 0.00005 -0.00013 -0.00017 -0.00004 64 2PY 0.00009 0.00001 -0.00009 0.00000 -0.00002 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.01049 0.02188 0.00626 0.00193 -0.00043 67 3PX -0.00083 0.00276 0.00284 0.00116 -0.00027 68 3PY -0.00117 -0.00303 -0.00117 0.00020 0.00009 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00637 0.00609 -0.00019 -0.00014 0.00003 71 4YY -0.00663 0.00593 -0.00009 -0.00006 0.00001 72 4ZZ -0.00622 0.00588 -0.00001 -0.00003 -0.00006 73 4XY -0.00006 0.00002 -0.00015 -0.00013 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 0.01268 -0.01302 0.74462 0.64727 -0.08065 77 2S 0.00039 -0.00021 0.03726 0.03208 -0.00447 78 2PX 0.00016 -0.00008 -0.00016 -0.00009 -0.00022 79 2PY 0.00015 -0.00005 -0.00009 0.00000 0.00017 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00297 -0.00771 -0.01453 -0.00905 0.00472 82 3PX -0.00187 0.00203 -0.00008 0.00007 0.00118 83 3PY -0.00130 0.00382 0.00388 0.00110 -0.00160 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00041 0.00041 -0.00685 -0.00595 0.00055 86 4YY -0.00024 0.00026 -0.00679 -0.00596 0.00055 87 4ZZ -0.00029 0.00031 -0.00705 -0.00627 0.00064 88 4XY -0.00011 0.00010 -0.00012 -0.00013 0.00002 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 -0.00002 0.00010 0.00005 -0.00002 -0.00037 92 2S 0.00009 0.00074 0.00089 0.00043 0.00106 93 3PX -0.00002 0.00000 -0.00004 -0.00005 0.00012 94 3PY -0.00002 0.00003 0.00000 -0.00004 0.00010 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00002 -0.00010 -0.00006 -0.00001 -0.00037 97 2S 0.00009 -0.00074 -0.00082 0.00055 0.00106 98 3PX -0.00002 0.00000 0.00004 -0.00005 0.00012 99 3PY 0.00002 0.00003 0.00001 0.00004 -0.00010 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00004 0.00002 0.00039 -0.00037 0.00007 102 2S 0.00045 0.00070 -0.00037 0.00112 0.00025 103 3PX 0.00004 0.00007 -0.00001 0.00002 0.00001 104 3PY 0.00004 0.00000 0.00017 -0.00019 0.00010 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00012 0.00024 0.00017 -0.00007 0.00002 107 2S 0.00182 0.00183 -0.00048 0.00031 -0.00003 108 3PX -0.00005 -0.00001 -0.00001 0.00005 0.00000 109 3PY -0.00003 -0.00001 0.00005 -0.00003 0.00001 110 3PZ -0.00014 -0.00021 -0.00008 0.00007 0.00000 111 11 H 1S -0.00012 -0.00024 -0.00018 -0.00004 0.00002 112 2S 0.00182 -0.00183 0.00052 0.00024 -0.00003 113 3PX -0.00005 0.00001 0.00002 0.00005 0.00000 114 3PY 0.00003 -0.00001 0.00005 0.00002 -0.00001 115 3PZ -0.00014 0.00021 0.00009 0.00005 0.00000 116 12 H 1S -0.00004 -0.00002 -0.00044 -0.00031 0.00007 117 2S 0.00045 -0.00070 0.00052 0.00106 0.00025 118 3PX 0.00004 -0.00007 0.00002 0.00002 0.00001 119 3PY -0.00004 0.00000 0.00019 0.00016 -0.00010 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S -0.00012 -0.00024 -0.00018 -0.00004 0.00002 122 2S 0.00182 -0.00183 0.00052 0.00024 -0.00003 123 3PX -0.00005 0.00001 0.00002 0.00005 0.00000 124 3PY 0.00003 -0.00001 0.00005 0.00003 -0.00001 125 3PZ 0.00014 -0.00021 -0.00009 -0.00005 0.00000 126 14 H 1S -0.00012 0.00024 0.00017 -0.00007 0.00002 127 2S 0.00182 0.00183 -0.00048 0.00031 -0.00003 128 3PX -0.00005 -0.00001 -0.00001 0.00005 0.00000 129 3PY -0.00003 -0.00001 0.00005 -0.00003 0.00001 130 3PZ 0.00014 0.00021 0.00008 -0.00007 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.17670 -0.82871 -0.73709 -0.73624 -0.61331 1 1 C 1S -0.69790 -0.09460 0.10670 -0.07014 -0.08337 2 2S -0.03526 0.18079 -0.20821 0.13898 0.16921 3 2PX 0.00011 -0.05456 0.00227 -0.06417 -0.01734 4 2PY 0.00027 -0.02221 0.04193 0.08063 0.10177 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 3S 0.01888 0.11589 -0.14831 0.09025 0.12894 7 3PX -0.00495 -0.00569 -0.00575 0.00761 0.02106 8 3PY -0.00344 -0.00463 0.00871 0.01635 0.02483 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00610 0.00063 0.00481 0.00466 0.00039 11 4YY 0.00605 0.00244 -0.00453 -0.00782 -0.00876 12 4ZZ 0.00651 -0.01045 0.01099 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0.70608 51 3S 0.58449 52 3PX 0.28517 53 3PY 0.24692 54 3PZ 0.32016 55 4XX -0.00657 56 4YY -0.00378 57 4ZZ -0.00953 58 4XY 0.00797 59 4XZ 0.00948 60 4YZ 0.00625 61 5 C 1S 1.99221 62 2S 0.68499 63 2PX 0.70581 64 2PY 0.69082 65 2PZ 0.70608 66 3S 0.58449 67 3PX 0.28517 68 3PY 0.24692 69 3PZ 0.32016 70 4XX -0.00657 71 4YY -0.00378 72 4ZZ -0.00953 73 4XY 0.00797 74 4XZ 0.00948 75 4YZ 0.00625 76 6 C 1S 1.99192 77 2S 0.70989 78 2PX 0.74989 79 2PY 0.73529 80 2PZ 0.56354 81 3S 0.52339 82 3PX 0.16732 83 3PY 0.21683 84 3PZ 0.42198 85 4XX 0.00123 86 4YY 0.00058 87 4ZZ -0.02451 88 4XY 0.00980 89 4XZ 0.00717 90 4YZ 0.00166 91 7 H 1S 0.53843 92 2S 0.37184 93 3PX 0.00680 94 3PY 0.00325 95 3PZ 0.00280 96 8 H 1S 0.53843 97 2S 0.37184 98 3PX 0.00680 99 3PY 0.00325 100 3PZ 0.00280 101 9 H 1S 0.53768 102 2S 0.36992 103 3PX 0.00201 104 3PY 0.00801 105 3PZ 0.00280 106 10 H 1S 0.52899 107 2S 0.35187 108 3PX 0.00361 109 3PY 0.00264 110 3PZ 0.00543 111 11 H 1S 0.52899 112 2S 0.35188 113 3PX 0.00361 114 3PY 0.00264 115 3PZ 0.00543 116 12 H 1S 0.53768 117 2S 0.36992 118 3PX 0.00201 119 3PY 0.00801 120 3PZ 0.00280 121 13 H 1S 0.52899 122 2S 0.35187 123 3PX 0.00361 124 3PY 0.00264 125 3PZ 0.00543 126 14 H 1S 0.52899 127 2S 0.35187 128 3PX 0.00361 129 3PY 0.00264 130 3PZ 0.00543 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.784019 0.421653 -0.036027 -0.030379 -0.029955 0.669951 2 C 0.421653 4.784015 0.669953 -0.029955 -0.030379 -0.036027 3 C -0.036027 0.669953 4.867639 0.373608 -0.030355 -0.031319 4 C -0.030379 -0.029955 0.373608 4.953067 0.343518 -0.030355 5 C -0.029955 -0.030379 -0.030355 0.343518 4.953068 0.373608 6 C 0.669951 -0.036027 -0.031319 -0.030355 0.373608 4.867640 7 H 0.372037 -0.048083 0.006491 -0.000062 0.006356 -0.048431 8 H -0.048083 0.372037 -0.048432 0.006356 -0.000062 0.006491 9 H 0.005578 -0.034077 0.369926 -0.054601 0.004658 0.000135 10 H 0.001421 -0.001321 -0.034873 0.374976 -0.032676 0.002055 11 H -0.001319 0.001421 0.002055 -0.032674 0.374977 -0.034870 12 H -0.034077 0.005578 0.000135 0.004658 -0.054601 0.369926 13 H -0.001324 0.001422 0.002055 -0.032677 0.374981 -0.034878 14 H 0.001421 -0.001322 -0.034875 0.374982 -0.032676 0.002056 7 8 9 10 11 12 1 C 0.372037 -0.048083 0.005578 0.001421 -0.001319 -0.034077 2 C -0.048083 0.372037 -0.034077 -0.001321 0.001421 0.005578 3 C 0.006491 -0.048432 0.369926 -0.034873 0.002055 0.000135 4 C -0.000062 0.006356 -0.054601 0.374976 -0.032674 0.004658 5 C 0.006356 -0.000062 0.004658 -0.032676 0.374977 -0.054601 6 C -0.048431 0.006491 0.000135 0.002055 -0.034870 0.369926 7 H 0.650948 -0.007065 -0.000167 0.000013 -0.000174 -0.008589 8 H -0.007065 0.650949 -0.008589 -0.000174 0.000013 -0.000167 9 H -0.000167 -0.008589 0.640410 -0.001278 -0.000151 0.000009 10 H 0.000013 -0.000174 -0.001278 0.634084 -0.014652 -0.000151 11 H -0.000174 0.000013 -0.000151 -0.014652 0.634084 -0.001280 12 H -0.008589 -0.000167 0.000009 -0.000151 -0.001280 0.640410 13 H -0.000174 0.000013 -0.000151 0.004975 -0.039849 -0.001277 14 H 0.000013 -0.000174 -0.001278 -0.039848 0.004974 -0.000151 13 14 1 C -0.001324 0.001421 2 C 0.001422 -0.001322 3 C 0.002055 -0.034875 4 C -0.032677 0.374982 5 C 0.374981 -0.032676 6 C -0.034878 0.002056 7 H -0.000174 0.000013 8 H 0.000013 -0.000174 9 H -0.000151 -0.001278 10 H 0.004975 -0.039848 11 H -0.039849 0.004974 12 H -0.001277 -0.000151 13 H 0.634085 -0.014654 14 H -0.014654 0.634082 Mulliken charges: 1 1 C -0.074917 2 C -0.074916 3 C -0.075983 4 C -0.220463 5 C -0.220463 6 C -0.075982 7 H 0.076887 8 H 0.076887 9 H 0.079576 10 H 0.107448 11 H 0.107445 12 H 0.079576 13 H 0.107453 14 H 0.107451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001970 2 C 0.001971 3 C 0.003593 4 C -0.005564 5 C -0.005565 6 C 0.003594 Electronic spatial extent (au): = 516.7546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5487 Y= 0.0000 Z= 0.0000 Tot= 0.5487 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1483 YY= -34.8333 ZZ= -38.4658 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6675 YY= 0.9825 ZZ= -2.6500 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6375 YYY= 0.0000 ZZZ= 0.0003 XYY= -0.3856 XXY= 0.0001 XXZ= 0.0001 XZZ= -3.7892 YZZ= -0.0001 YYZ= -0.0009 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.8094 YYYY= -305.4847 ZZZZ= -53.6922 XXXY= 0.0001 XXXZ= 0.0012 YYYX= -0.0002 YYYZ= -0.0010 ZZZX= -0.0004 ZZZY= 0.0005 XXYY= -107.0619 XXZZ= -64.1909 YYZZ= -66.5981 XXYZ= -0.0008 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 2.177499523769D+02 E-N=-9.753288664052D+02 KE= 2.310896303006D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187766 15.882568 2 O -10.187574 15.889775 3 O -10.180659 15.880480 4 O -10.180655 15.879192 5 O -10.177027 15.878259 6 O -10.176698 15.886476 7 O -0.828706 1.431917 8 O -0.737089 1.481338 9 O -0.736235 1.570108 10 O -0.613309 1.446936 11 O -0.585265 1.401986 12 O -0.497848 0.933041 13 O -0.465454 1.320996 14 O -0.451061 0.873531 15 O -0.421819 1.386550 16 O -0.406593 1.217203 17 O -0.381234 1.211021 18 O -0.359620 1.023557 19 O -0.327117 1.383105 20 O -0.315064 1.355994 21 O -0.302942 1.012206 22 O -0.200020 1.198577 23 V -0.017610 1.252751 24 V 0.088189 0.899632 25 V 0.105899 1.477295 26 V 0.125538 0.913727 27 V 0.127994 0.888784 28 V 0.146099 0.986377 29 V 0.169288 1.305040 30 V 0.171263 1.313951 31 V 0.196243 1.184837 32 V 0.229738 1.068171 33 V 0.237567 1.419889 34 V 0.253229 1.390696 35 V 0.273382 1.692693 36 V 0.345582 1.437099 37 V 0.455072 2.115106 38 V 0.479462 1.510991 39 V 0.520255 1.889458 40 V 0.537847 1.938363 41 V 0.539580 1.791814 42 V 0.582328 2.166467 43 V 0.591728 2.002870 44 V 0.612401 2.086454 45 V 0.632711 1.838656 46 V 0.635386 2.077381 47 V 0.639875 2.394030 48 V 0.661561 2.211796 49 V 0.683212 1.914270 50 V 0.685043 2.490510 51 V 0.706043 2.289091 52 V 0.763589 2.532259 53 V 0.823945 2.386389 54 V 0.832711 2.613548 55 V 0.835838 2.487828 56 V 0.857059 2.525174 57 V 0.861355 2.500328 58 V 0.900105 2.357544 59 V 0.900478 2.460886 60 V 0.916934 2.473062 61 V 0.921907 1.925641 62 V 0.929974 2.487238 63 V 0.969723 2.584386 64 V 1.060663 2.229907 65 V 1.118341 2.213278 66 V 1.184494 2.315568 67 V 1.206253 2.245108 68 V 1.233267 2.318946 69 V 1.314658 2.325897 70 V 1.365561 2.441640 71 V 1.415881 2.493133 72 V 1.421447 2.524445 73 V 1.475139 2.490872 74 V 1.623368 2.732482 75 V 1.668864 2.647373 76 V 1.702151 3.028280 77 V 1.809338 2.937523 78 V 1.819183 3.060206 79 V 1.834505 2.846406 80 V 1.836689 2.835531 81 V 1.847455 3.115805 82 V 1.856875 3.086018 83 V 1.948206 3.300446 84 V 1.957240 3.290992 85 V 2.001228 2.981385 86 V 2.002951 3.142212 87 V 2.035333 3.386531 88 V 2.097187 3.321539 89 V 2.153541 3.182688 90 V 2.193181 3.355392 91 V 2.223739 3.062825 92 V 2.261742 3.477187 93 V 2.283890 3.493068 94 V 2.340285 3.692333 95 V 2.343280 3.249915 96 V 2.386228 3.273903 97 V 2.406088 3.574564 98 V 2.450355 3.400604 99 V 2.465558 3.536863 100 V 2.481961 3.834496 101 V 2.498146 3.635585 102 V 2.537745 3.886147 103 V 2.542800 3.629373 104 V 2.550706 3.790737 105 V 2.582106 3.628517 106 V 2.610091 3.599979 107 V 2.680790 3.818955 108 V 2.715216 4.215701 109 V 2.724728 3.758788 110 V 2.759421 3.703262 111 V 2.797955 4.126325 112 V 2.873979 4.041450 113 V 2.931476 4.190159 114 V 3.000956 4.420651 115 V 3.099912 4.586621 116 V 3.202777 4.893714 117 V 3.248334 4.858107 118 V 3.280207 4.807261 119 V 3.298839 4.937575 120 V 3.348676 4.987251 121 V 3.371421 4.917006 122 V 3.481321 5.356890 123 V 3.499090 5.077919 124 V 3.794939 5.695902 125 V 4.134626 10.071715 126 V 4.232846 10.126235 127 V 4.297146 9.924220 128 V 4.481568 10.034379 129 V 4.547316 10.063030 130 V 4.829535 10.481478 Total kinetic energy from orbitals= 2.310896303006D+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 -0.001040707 0.002973593 -0.000000669 2 6 -0.001036636 -0.002972206 0.000000288 3 6 0.004357515 -0.005279956 0.000000698 4 6 -0.011035482 -0.006006828 0.000001547 5 6 -0.011037554 0.006006863 0.000006478 6 6 0.004361525 0.005279259 -0.000001926 7 1 -0.002307589 0.002823435 -0.000001403 8 1 -0.002307658 -0.002823239 -0.000000996 9 1 0.003696504 0.000250083 0.000001918 10 1 0.003163000 0.000110310 0.007125321 11 1 0.003164449 -0.000111427 0.007124801 12 1 0.003696312 -0.000250405 0.000002503 13 1 0.003163212 -0.000110429 -0.007129131 14 1 0.003163107 0.000110947 -0.007129430 ------------------------------------------------------------------- Cartesian Forces: Max 0.011037554 RMS 0.004159547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010701038 RMS 0.002965094 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=-2.54652326D-03 EMin= 4.45610972D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01986457 RMS(Int)= 0.00019373 Iteration 2 RMS(Cart)= 0.00018656 RMS(Int)= 0.00003292 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76224 0.00591 0.00000 0.01599 0.01600 2.77825 R2 2.53437 -0.00281 0.00000 -0.00491 -0.00490 2.52947 R3 2.05571 -0.00078 0.00000 -0.00221 -0.00221 2.05350 R4 2.53436 -0.00281 0.00000 -0.00490 -0.00490 2.52947 R5 2.05571 -0.00078 0.00000 -0.00221 -0.00221 2.05350 R6 2.83322 0.00637 0.00000 0.01948 0.01947 2.85270 R7 2.05752 -0.00031 0.00000 -0.00087 -0.00087 2.05665 R8 2.91551 0.01070 0.00000 0.03748 0.03748 2.95299 R9 2.09921 -0.00732 0.00000 -0.02233 -0.02233 2.07688 R10 2.09921 -0.00732 0.00000 -0.02234 -0.02234 2.07687 R11 2.83322 0.00637 0.00000 0.01948 0.01948 2.85269 R12 2.09920 -0.00732 0.00000 -0.02233 -0.02233 2.07687 R13 2.09922 -0.00732 0.00000 -0.02234 -0.02234 2.07688 R14 2.05752 -0.00031 0.00000 -0.00088 -0.00088 2.05665 A1 2.11139 0.00202 0.00000 0.00799 0.00800 2.11939 A2 2.04062 0.00265 0.00000 0.01853 0.01853 2.05915 A3 2.13118 -0.00467 0.00000 -0.02652 -0.02653 2.10465 A4 2.11139 0.00202 0.00000 0.00799 0.00800 2.11939 A5 2.04062 0.00265 0.00000 0.01853 0.01853 2.05915 A6 2.13117 -0.00467 0.00000 -0.02652 -0.02652 2.10465 A7 2.15284 -0.00115 0.00000 -0.00629 -0.00629 2.14655 A8 2.12700 -0.00322 0.00000 -0.02022 -0.02022 2.10678 A9 2.00334 0.00437 0.00000 0.02651 0.02651 2.02986 A10 2.01896 -0.00087 0.00000 -0.00170 -0.00171 2.01725 A11 1.89318 -0.00063 0.00000 -0.00622 -0.00625 1.88693 A12 1.89316 -0.00063 0.00000 -0.00621 -0.00624 1.88691 A13 1.90496 0.00182 0.00000 0.01638 0.01637 1.92133 A14 1.90493 0.00182 0.00000 0.01639 0.01638 1.92131 A15 1.84033 -0.00162 0.00000 -0.02091 -0.02106 1.81927 A16 2.01896 -0.00087 0.00000 -0.00170 -0.00171 2.01725 A17 1.90496 0.00182 0.00000 0.01637 0.01636 1.92132 A18 1.90493 0.00182 0.00000 0.01639 0.01638 1.92131 A19 1.89320 -0.00063 0.00000 -0.00623 -0.00626 1.88694 A20 1.89315 -0.00063 0.00000 -0.00621 -0.00624 1.88690 A21 1.84032 -0.00162 0.00000 -0.02090 -0.02106 1.81926 A22 2.15284 -0.00115 0.00000 -0.00629 -0.00629 2.14655 A23 2.12700 -0.00322 0.00000 -0.02022 -0.02022 2.10678 A24 2.00335 0.00437 0.00000 0.02651 0.02651 2.02986 D1 0.00003 0.00000 0.00000 0.00002 0.00002 0.00006 D2 3.14158 0.00000 0.00000 0.00002 0.00002 -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 -0.00006 -0.00006 -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 0.00002 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 0.00127 0.00000 0.01538 0.01533 2.16166 D15 -2.14627 -0.00128 0.00000 -0.01555 -0.01550 -2.16177 D16 -3.14159 0.00000 0.00000 -0.00006 -0.00005 3.14154 D17 -0.99526 0.00127 0.00000 0.01540 0.01535 -0.97990 D18 0.99533 -0.00128 0.00000 -0.01553 -0.01548 0.97985 D19 0.00014 0.00000 0.00000 0.00004 0.00004 0.00018 D20 2.14026 -0.00002 0.00000 0.00357 0.00355 2.14382 D21 -2.13991 0.00002 0.00000 -0.00352 -0.00350 -2.14341 D22 -2.13997 0.00002 0.00000 -0.00350 -0.00348 -2.14345 D23 0.00016 0.00000 0.00000 0.00003 0.00003 0.00019 D24 2.00317 0.00005 0.00000 -0.00706 -0.00703 1.99615 D25 2.14019 -0.00002 0.00000 0.00360 0.00358 2.14377 D26 -2.00287 -0.00005 0.00000 0.00712 0.00710 -1.99578 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 -0.00127 0.00000 -0.01542 -0.01537 -2.16192 D31 0.99507 -0.00127 0.00000 -0.01541 -0.01536 0.97970 D32 2.14607 0.00128 0.00000 0.01550 0.01545 2.16152 D33 -0.99550 0.00128 0.00000 0.01551 0.01546 -0.98005 Item Value Threshold Converged? Maximum Force 0.010701 0.000450 NO RMS Force 0.002965 0.000300 NO Maximum Displacement 0.061813 0.001800 NO RMS Displacement 0.019829 0.001200 NO Predicted change in Energy=-1.289011D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378119 2.372656 -0.000029 2 6 0 2.378151 0.902472 0.000028 3 6 0 1.236047 0.204421 -0.000003 4 6 0 -0.125586 0.856183 -0.000043 5 6 0 -0.125618 2.418836 0.000061 6 6 0 1.235985 3.070657 -0.000052 7 1 0 3.337752 2.882510 -0.000074 8 1 0 3.337806 0.392659 0.000052 9 1 0 1.249790 -0.883824 -0.000028 10 1 0 -0.684993 0.478821 -0.867534 11 1 0 -0.685204 2.796284 -0.867275 12 1 0 1.249684 4.158902 -0.000127 13 1 0 -0.684963 2.796156 0.867612 14 1 0 -0.685074 0.478732 0.867355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470184 0.000000 3 C 2.450627 1.338535 0.000000 4 C 2.927154 2.504164 1.509582 0.000000 5 C 2.504164 2.927152 2.599571 1.562653 0.000000 6 C 1.338535 2.450627 2.866237 2.599571 1.509581 7 H 1.086667 2.200315 3.404310 4.012569 3.494271 8 H 2.200315 1.086668 2.110172 3.494272 4.012568 9 H 3.446416 2.112829 1.088331 2.217946 3.577613 10 H 3.704299 3.211697 2.125629 1.099035 2.197562 11 H 3.211779 3.704441 3.340826 2.197556 1.099033 12 H 2.112828 3.446415 3.954505 3.577613 2.217946 13 H 3.211639 3.704242 3.340678 2.197550 1.099037 14 H 3.704383 3.211721 2.125620 1.099034 2.197543 6 7 8 9 10 6 C 0.000000 7 H 2.110171 0.000000 8 H 3.404310 2.489851 0.000000 9 H 3.954505 4.306373 2.447287 0.000000 10 H 3.340703 4.765783 4.116192 2.520467 0.000000 11 H 2.125635 4.116266 4.765950 4.247294 2.317462 12 H 1.088331 2.447285 4.306372 5.042725 4.247159 13 H 2.125613 4.116135 4.765724 4.247154 2.894956 14 H 3.340799 4.765890 4.116209 2.520438 1.734888 11 12 13 14 11 H 0.000000 12 H 2.520410 0.000000 13 H 1.734887 2.520497 0.000000 14 H 2.894821 4.247289 2.317425 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 1.280473 0.735082 -0.000024 2 6 0 1.280461 -0.735102 0.000034 3 6 0 0.138336 -1.433120 0.000003 4 6 0 -1.223277 -0.781317 -0.000038 5 6 0 -1.223263 0.781337 0.000067 6 6 0 0.138360 1.433117 -0.000046 7 1 0 2.240121 1.244907 -0.000068 8 1 0 2.240101 -1.244943 0.000058 9 1 0 0.152048 -2.521364 -0.000022 10 1 0 -1.782695 -1.158662 -0.867528 11 1 0 -1.782838 1.158800 -0.867269 12 1 0 0.152091 2.521361 -0.000121 13 1 0 -1.782596 1.158673 0.867618 14 1 0 -1.782776 -1.158752 0.867360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9891431 4.9711708 2.5667966 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0840648577 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 9.45D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "H:\zz transition states\exercise 2\cyclohexadiene_minimise_b3lyp.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=37451866. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.427880870 A.U. after 11 cycles NFock= 11 Conv=0.29D-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 0.000930913 -0.002097624 0.000000109 2 6 0.000931054 0.002097467 -0.000001292 3 6 -0.000608776 0.000216693 -0.000000190 4 6 -0.000937627 0.000367344 0.000000890 5 6 -0.000938584 -0.000367149 0.000001855 6 6 -0.000608287 -0.000216520 -0.000000972 7 1 -0.000134783 0.000532091 -0.000000380 8 1 -0.000134866 -0.000532111 0.000000070 9 1 0.000623091 0.000256028 0.000001398 10 1 0.000064350 0.000782128 -0.000165507 11 1 0.000063833 -0.000782049 -0.000165185 12 1 0.000622900 -0.000255981 0.000000800 13 1 0.000063907 -0.000781887 0.000164365 14 1 0.000062876 0.000781571 0.000164038 ------------------------------------------------------------------- Cartesian Forces: Max 0.002097624 RMS 0.000645082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002139459 RMS 0.000497896 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= -1.22D-03 DEPred=-1.29D-03 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0454D-01 3.4428D-01 Trust test= 9.50D-01 RLast= 1.15D-01 DXMaxT set to 3.44D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.01284 0.01449 0.01655 0.02017 Eigenvalues --- 0.02034 0.02364 0.03429 0.03486 0.05291 Eigenvalues --- 0.05657 0.09998 0.10122 0.10635 0.12562 Eigenvalues --- 0.14547 0.16000 0.16000 0.16001 0.21923 Eigenvalues --- 0.22000 0.22169 0.29273 0.30911 0.31413 Eigenvalues --- 0.32509 0.32510 0.32510 0.32623 0.34952 Eigenvalues --- 0.34952 0.35064 0.35073 0.37483 0.54298 Eigenvalues --- 0.56266 RFO step: Lambda=-8.19363805D-05 EMin= 4.44257221D-03 Quartic linear search produced a step of -0.03466. Iteration 1 RMS(Cart)= 0.00398785 RMS(Int)= 0.00000787 Iteration 2 RMS(Cart)= 0.00000774 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77825 -0.00183 -0.00055 -0.00388 -0.00443 2.77381 R2 2.52947 0.00054 0.00017 0.00054 0.00071 2.53018 R3 2.05350 0.00013 0.00008 0.00021 0.00029 2.05379 R4 2.52947 0.00054 0.00017 0.00054 0.00071 2.53018 R5 2.05350 0.00013 0.00008 0.00021 0.00029 2.05379 R6 2.85270 0.00064 -0.00067 0.00328 0.00261 2.85530 R7 2.05665 -0.00025 0.00003 -0.00074 -0.00071 2.05593 R8 2.95299 -0.00214 -0.00130 -0.00461 -0.00591 2.94708 R9 2.07688 -0.00017 0.00077 -0.00200 -0.00123 2.07565 R10 2.07687 -0.00017 0.00077 -0.00200 -0.00123 2.07564 R11 2.85269 0.00064 -0.00067 0.00328 0.00261 2.85530 R12 2.07687 -0.00017 0.00077 -0.00200 -0.00123 2.07564 R13 2.07688 -0.00017 0.00077 -0.00200 -0.00123 2.07565 R14 2.05665 -0.00025 0.00003 -0.00074 -0.00071 2.05593 A1 2.11939 -0.00038 -0.00028 -0.00125 -0.00153 2.11786 A2 2.05915 0.00074 -0.00064 0.00544 0.00479 2.06394 A3 2.10465 -0.00036 0.00092 -0.00419 -0.00327 2.10138 A4 2.11939 -0.00038 -0.00028 -0.00125 -0.00153 2.11786 A5 2.05915 0.00074 -0.00064 0.00544 0.00479 2.06394 A6 2.10465 -0.00036 0.00092 -0.00419 -0.00327 2.10138 A7 2.14655 0.00064 0.00022 0.00260 0.00281 2.14936 A8 2.10678 -0.00096 0.00070 -0.00675 -0.00605 2.10073 A9 2.02986 0.00033 -0.00092 0.00415 0.00323 2.03309 A10 2.01725 -0.00026 0.00006 -0.00135 -0.00129 2.01596 A11 1.88693 0.00046 0.00022 0.00308 0.00329 1.89021 A12 1.88691 0.00046 0.00022 0.00309 0.00330 1.89022 A13 1.92133 -0.00046 -0.00057 -0.00379 -0.00435 1.91698 A14 1.92131 -0.00046 -0.00057 -0.00378 -0.00435 1.91696 A15 1.81927 0.00034 0.00073 0.00344 0.00416 1.82343 A16 2.01725 -0.00026 0.00006 -0.00135 -0.00129 2.01596 A17 1.92132 -0.00046 -0.00057 -0.00379 -0.00436 1.91697 A18 1.92131 -0.00046 -0.00057 -0.00378 -0.00435 1.91697 A19 1.88694 0.00046 0.00022 0.00308 0.00329 1.89023 A20 1.88690 0.00046 0.00022 0.00309 0.00330 1.89020 A21 1.81926 0.00034 0.00073 0.00345 0.00416 1.82343 A22 2.14655 0.00064 0.00022 0.00260 0.00281 2.14936 A23 2.10678 -0.00096 0.00070 -0.00675 -0.00605 2.10073 A24 2.02986 0.00033 -0.00092 0.00415 0.00323 2.03309 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 0.00005 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 0.00000 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 -0.00007 -0.00014 D14 2.16166 -0.00042 -0.00053 -0.00358 -0.00412 2.15755 D15 -2.16177 0.00042 0.00054 0.00342 0.00397 -2.15781 D16 3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14148 D17 -0.97990 -0.00042 -0.00053 -0.00357 -0.00411 -0.98401 D18 0.97985 0.00042 0.00054 0.00343 0.00397 0.98382 D19 0.00018 0.00000 0.00000 0.00005 0.00005 0.00023 D20 2.14382 0.00005 -0.00012 0.00011 -0.00002 2.14380 D21 -2.14341 -0.00005 0.00012 -0.00002 0.00010 -2.14331 D22 -2.14345 -0.00005 0.00012 0.00000 0.00012 -2.14333 D23 0.00019 0.00000 0.00000 0.00005 0.00005 0.00024 D24 1.99615 -0.00011 0.00024 -0.00008 0.00016 1.99631 D25 2.14377 0.00005 -0.00012 0.00014 0.00001 2.14378 D26 -1.99578 0.00011 -0.00025 0.00019 -0.00006 -1.99583 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 -2.16192 0.00042 0.00053 0.00350 0.00404 -2.15788 D31 0.97970 0.00042 0.00053 0.00351 0.00405 0.98375 D32 2.16152 -0.00042 -0.00054 -0.00350 -0.00404 2.15748 D33 -0.98005 -0.00042 -0.00054 -0.00349 -0.00403 -0.98408 Item Value Threshold Converged? Maximum Force 0.002139 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.011899 0.001800 NO RMS Displacement 0.003988 0.001200 NO Predicted change in Energy=-4.258024D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.379776 2.371482 -0.000054 2 6 0 2.379808 0.903645 0.000024 3 6 0 1.236317 0.207143 0.000018 4 6 0 -0.127397 0.857746 -0.000054 5 6 0 -0.127431 2.417274 0.000077 6 6 0 1.236256 3.067935 -0.000054 7 1 0 3.337088 2.886003 -0.000116 8 1 0 3.337142 0.389165 0.000060 9 1 0 1.254974 -0.880650 0.000033 10 1 0 -0.687274 0.485118 -0.868465 11 1 0 -0.687531 2.790014 -0.868138 12 1 0 1.254866 4.155729 -0.000114 13 1 0 -0.687270 2.789868 0.868527 14 1 0 -0.687429 0.484992 0.868201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467838 0.000000 3 C 2.447828 1.338912 0.000000 4 C 2.928706 2.507625 1.510961 0.000000 5 C 2.507625 2.928706 2.597015 1.559528 0.000000 6 C 1.338912 2.447828 2.860792 2.597015 1.510960 7 H 1.086820 2.201393 3.404340 4.014535 3.496083 8 H 2.201393 1.086820 2.108695 3.496083 4.014534 9 H 3.441155 2.109256 1.087953 2.221029 3.575940 10 H 3.703958 3.215031 2.128787 1.098385 2.191122 11 H 3.215138 3.704141 3.335583 2.191114 1.098384 12 H 2.109255 3.441155 3.948629 3.575940 2.221029 13 H 3.215004 3.703931 3.335411 2.191115 1.098386 14 H 3.704114 3.215112 2.128789 1.098384 2.191107 6 7 8 9 10 6 C 0.000000 7 H 2.108695 0.000000 8 H 3.404340 2.496839 0.000000 9 H 3.948629 4.303821 2.438822 0.000000 10 H 3.335423 4.765897 4.118187 2.528228 0.000000 11 H 2.128795 4.118281 4.766113 4.242738 2.304896 12 H 1.087953 2.438821 4.303821 5.036379 4.242561 13 H 2.128781 4.118160 4.765868 4.242558 2.886003 14 H 3.335570 4.766085 4.118254 2.528166 1.736666 11 12 13 14 11 H 0.000000 12 H 2.528152 0.000000 13 H 1.736666 2.528242 0.000000 14 H 2.885828 4.242734 2.304876 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 1.282097 0.733920 -0.000048 2 6 0 1.282098 -0.733918 0.000030 3 6 0 0.138594 -1.430396 0.000024 4 6 0 -1.225108 -0.779765 -0.000048 5 6 0 -1.225109 0.779763 0.000084 6 6 0 0.138592 1.430396 -0.000048 7 1 0 2.239420 1.248421 -0.000110 8 1 0 2.239422 -1.248418 0.000066 9 1 0 0.157227 -2.518190 0.000039 10 1 0 -1.784992 -1.152381 -0.868458 11 1 0 -1.785202 1.152515 -0.868132 12 1 0 0.157225 2.518190 -0.000108 13 1 0 -1.784940 1.152369 0.868534 14 1 0 -1.785147 -1.152507 0.868207 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0066380 4.9591307 2.5683565 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1414009081 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 9.45D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "H:\zz transition states\exercise 2\cyclohexadiene_minimise_b3lyp.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=37451866. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.427925676 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000388034 -0.000818118 0.000000189 2 6 0.000388015 0.000818102 -0.000000772 3 6 -0.000733162 -0.000086426 0.000000368 4 6 0.000235189 -0.000254613 0.000000251 5 6 0.000234874 0.000254633 0.000000657 6 6 -0.000732965 0.000086467 -0.000000392 7 1 -0.000097522 0.000196550 -0.000000255 8 1 -0.000097530 -0.000196556 0.000000053 9 1 0.000097900 -0.000038702 0.000000817 10 1 0.000055341 -0.000031548 -0.000200678 11 1 0.000054541 0.000031631 -0.000199692 12 1 0.000097853 0.000038717 0.000000085 13 1 0.000055163 0.000031850 0.000200162 14 1 0.000054269 -0.000031987 0.000199208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818118 RMS 0.000278773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389926 RMS 0.000125341 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= -4.48D-05 DEPred=-4.26D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 5.7901D-01 7.0111D-02 Trust test= 1.05D+00 RLast= 2.34D-02 DXMaxT set to 3.44D-01 ITU= 1 1 0 Eigenvalues --- 0.00445 0.01284 0.01446 0.01649 0.02011 Eigenvalues --- 0.02036 0.02362 0.03445 0.03500 0.05316 Eigenvalues --- 0.05452 0.09963 0.10101 0.10684 0.12548 Eigenvalues --- 0.12944 0.16000 0.16000 0.16098 0.21931 Eigenvalues --- 0.22000 0.22307 0.29765 0.31409 0.32405 Eigenvalues --- 0.32509 0.32510 0.32510 0.34399 0.34952 Eigenvalues --- 0.35051 0.35064 0.35306 0.36336 0.54287 Eigenvalues --- 0.55816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.23908009D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05536 -0.05536 Iteration 1 RMS(Cart)= 0.00077254 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77381 -0.00039 -0.00025 -0.00111 -0.00135 2.77246 R2 2.53018 0.00037 0.00004 0.00066 0.00069 2.53087 R3 2.05379 0.00001 0.00002 0.00001 0.00003 2.05382 R4 2.53018 0.00037 0.00004 0.00066 0.00069 2.53087 R5 2.05379 0.00001 0.00002 0.00001 0.00003 2.05382 R6 2.85530 -0.00036 0.00014 -0.00106 -0.00092 2.85438 R7 2.05593 0.00004 -0.00004 0.00012 0.00008 2.05601 R8 2.94708 0.00021 -0.00033 0.00096 0.00063 2.94771 R9 2.07565 0.00014 -0.00007 0.00037 0.00030 2.07595 R10 2.07564 0.00014 -0.00007 0.00037 0.00030 2.07595 R11 2.85530 -0.00036 0.00014 -0.00106 -0.00092 2.85438 R12 2.07564 0.00014 -0.00007 0.00037 0.00030 2.07595 R13 2.07565 0.00014 -0.00007 0.00037 0.00030 2.07595 R14 2.05593 0.00004 -0.00004 0.00012 0.00008 2.05601 A1 2.11786 -0.00001 -0.00008 0.00001 -0.00008 2.11778 A2 2.06394 0.00023 0.00027 0.00158 0.00184 2.06578 A3 2.10138 -0.00022 -0.00018 -0.00159 -0.00177 2.09962 A4 2.11786 -0.00001 -0.00008 0.00001 -0.00008 2.11778 A5 2.06394 0.00023 0.00027 0.00158 0.00184 2.06578 A6 2.10138 -0.00022 -0.00018 -0.00159 -0.00177 2.09962 A7 2.14936 0.00000 0.00016 0.00007 0.00023 2.14959 A8 2.10073 -0.00010 -0.00033 -0.00080 -0.00113 2.09960 A9 2.03309 0.00010 0.00018 0.00072 0.00090 2.03399 A10 2.01596 0.00001 -0.00007 -0.00008 -0.00015 2.01581 A11 1.89021 -0.00005 0.00018 -0.00079 -0.00061 1.88960 A12 1.89022 -0.00005 0.00018 -0.00078 -0.00060 1.88962 A13 1.91698 0.00001 -0.00024 0.00014 -0.00010 1.91687 A14 1.91696 0.00001 -0.00024 0.00014 -0.00010 1.91686 A15 1.82343 0.00008 0.00023 0.00153 0.00176 1.82519 A16 2.01596 0.00001 -0.00007 -0.00008 -0.00015 2.01581 A17 1.91697 0.00001 -0.00024 0.00013 -0.00011 1.91686 A18 1.91697 0.00001 -0.00024 0.00014 -0.00010 1.91687 A19 1.89023 -0.00005 0.00018 -0.00079 -0.00061 1.88962 A20 1.89020 -0.00005 0.00018 -0.00079 -0.00060 1.88960 A21 1.82343 0.00008 0.00023 0.00153 0.00176 1.82519 A22 2.14936 0.00000 0.00016 0.00007 0.00023 2.14959 A23 2.10073 -0.00010 -0.00033 -0.00080 -0.00113 2.09960 A24 2.03309 0.00010 0.00018 0.00072 0.00090 2.03399 D1 0.00007 0.00000 0.00000 0.00002 0.00003 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 0.00005 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 2.15755 -0.00002 -0.00023 -0.00058 -0.00080 2.15674 D15 -2.15781 0.00002 0.00022 0.00042 0.00064 -2.15716 D16 3.14148 0.00000 0.00000 -0.00006 -0.00006 3.14142 D17 -0.98401 -0.00002 -0.00023 -0.00056 -0.00079 -0.98480 D18 0.98382 0.00002 0.00022 0.00044 0.00066 0.98448 D19 0.00023 0.00000 0.00000 0.00008 0.00008 0.00031 D20 2.14380 -0.00005 0.00000 -0.00092 -0.00093 2.14288 D21 -2.14331 0.00006 0.00001 0.00107 0.00108 -2.14224 D22 -2.14333 0.00006 0.00001 0.00108 0.00109 -2.14224 D23 0.00024 0.00000 0.00000 0.00008 0.00008 0.00032 D24 1.99631 0.00011 0.00001 0.00208 0.00209 1.99840 D25 2.14378 -0.00005 0.00000 -0.00091 -0.00091 2.14287 D26 -1.99583 -0.00011 0.00000 -0.00192 -0.00192 -1.99775 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 -2.15788 0.00002 0.00022 0.00047 0.00069 -2.15719 D31 0.98375 0.00002 0.00022 0.00048 0.00070 0.98445 D32 2.15748 -0.00002 -0.00022 -0.00054 -0.00076 2.15672 D33 -0.98408 -0.00002 -0.00022 -0.00053 -0.00075 -0.98483 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.002669 0.001800 NO RMS Displacement 0.000773 0.001200 YES Predicted change in Energy=-2.622998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.379643 2.371124 -0.000079 2 6 0 2.379675 0.904003 0.000032 3 6 0 1.235817 0.207397 0.000042 4 6 0 -0.127559 0.857580 -0.000072 5 6 0 -0.127592 2.417440 0.000099 6 6 0 1.235756 3.067681 -0.000066 7 1 0 3.336020 2.887415 -0.000162 8 1 0 3.336073 0.387753 0.000086 9 1 0 1.255624 -0.880417 0.000089 10 1 0 -0.686623 0.485027 -0.869241 11 1 0 -0.686954 2.790147 -0.868809 12 1 0 1.255516 4.155496 -0.000130 13 1 0 -0.686635 2.789965 0.869294 14 1 0 -0.686867 0.484853 0.868862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467122 0.000000 3 C 2.447459 1.339279 0.000000 4 C 2.928631 2.507663 1.510474 0.000000 5 C 2.507663 2.928631 2.596763 1.559861 0.000000 6 C 1.339279 2.447459 2.860285 2.596763 1.510474 7 H 1.086836 2.201936 3.404901 4.014549 3.495351 8 H 2.201936 1.086836 2.107985 3.495351 4.014549 9 H 3.440340 2.108944 1.087994 2.221222 3.576192 10 H 3.703350 3.214555 2.128030 1.098546 2.191459 11 H 3.214699 3.703598 3.335049 2.191448 1.098543 12 H 2.108944 3.440340 3.948149 3.576192 2.221222 13 H 3.214545 3.703340 3.334829 2.191456 1.098546 14 H 3.703587 3.214689 2.128038 1.098544 2.191445 6 7 8 9 10 6 C 0.000000 7 H 2.107985 0.000000 8 H 3.404901 2.499663 0.000000 9 H 3.948149 4.304022 2.436498 0.000000 10 H 3.334834 4.765336 4.116707 2.528338 0.000000 11 H 2.128040 4.116834 4.765629 4.242833 2.305120 12 H 1.087994 2.436498 4.304022 5.035913 4.242594 13 H 2.128027 4.116698 4.765326 4.242593 2.887083 14 H 3.335044 4.765619 4.116825 2.528240 1.738103 11 12 13 14 11 H 0.000000 12 H 2.528235 0.000000 13 H 1.738103 2.528344 0.000000 14 H 2.886846 4.242831 2.305112 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 1.282145 0.733562 -0.000072 2 6 0 1.282146 -0.733560 0.000039 3 6 0 0.138274 -1.430142 0.000048 4 6 0 -1.225088 -0.779931 -0.000066 5 6 0 -1.225090 0.779929 0.000105 6 6 0 0.138272 1.430142 -0.000060 7 1 0 2.238532 1.249833 -0.000156 8 1 0 2.238534 -1.249830 0.000092 9 1 0 0.158058 -2.517956 0.000095 10 1 0 -1.784161 -1.152473 -0.869235 11 1 0 -1.784444 1.152648 -0.868803 12 1 0 0.158054 2.517957 -0.000123 13 1 0 -1.784125 1.152466 0.869300 14 1 0 -1.784404 -1.152646 0.868868 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0072795 4.9598091 2.5688387 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1521986630 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 9.44D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "H:\zz transition states\exercise 2\cyclohexadiene_minimise_b3lyp.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=37451866. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.427928641 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092439 -0.000173695 0.000000527 2 6 0.000092435 0.000173708 -0.000000758 3 6 -0.000138270 0.000007833 0.000000529 4 6 0.000113607 -0.000135549 0.000000007 5 6 0.000113564 0.000135532 0.000000364 6 6 -0.000138220 -0.000007828 -0.000000587 7 1 -0.000021792 0.000034026 -0.000000214 8 1 -0.000021785 -0.000034026 0.000000161 9 1 0.000000137 -0.000013074 0.000000662 10 1 -0.000022489 -0.000011385 -0.000009776 11 1 -0.000023546 0.000011453 -0.000008364 12 1 0.000000133 0.000013071 -0.000000318 13 1 -0.000022574 0.000011520 0.000009587 14 1 -0.000023638 -0.000011586 0.000008180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173708 RMS 0.000066353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112710 RMS 0.000028918 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= -2.97D-06 DEPred=-2.62D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.83D-03 DXNew= 5.7901D-01 2.0500D-02 Trust test= 1.13D+00 RLast= 6.83D-03 DXMaxT set to 3.44D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00445 0.01284 0.01445 0.01648 0.02009 Eigenvalues --- 0.02037 0.02361 0.03449 0.03504 0.05317 Eigenvalues --- 0.05860 0.09959 0.10096 0.10305 0.12274 Eigenvalues --- 0.12544 0.16000 0.16000 0.16012 0.21934 Eigenvalues --- 0.22000 0.22302 0.29865 0.31409 0.32103 Eigenvalues --- 0.32461 0.32509 0.32510 0.32510 0.34915 Eigenvalues --- 0.34952 0.35062 0.35064 0.36455 0.54282 Eigenvalues --- 0.54286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.15344367D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15641 -0.16273 0.00633 Iteration 1 RMS(Cart)= 0.00014080 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77246 -0.00009 -0.00018 -0.00017 -0.00035 2.77211 R2 2.53087 0.00009 0.00010 0.00010 0.00020 2.53107 R3 2.05382 0.00000 0.00000 -0.00001 -0.00001 2.05382 R4 2.53087 0.00009 0.00010 0.00010 0.00020 2.53107 R5 2.05382 0.00000 0.00000 -0.00001 -0.00001 2.05382 R6 2.85438 -0.00008 -0.00016 -0.00012 -0.00028 2.85410 R7 2.05601 0.00001 0.00002 0.00002 0.00004 2.05605 R8 2.94771 0.00011 0.00014 0.00027 0.00041 2.94812 R9 2.07595 0.00002 0.00006 0.00001 0.00007 2.07602 R10 2.07595 0.00002 0.00005 0.00001 0.00007 2.07601 R11 2.85438 -0.00008 -0.00016 -0.00012 -0.00028 2.85410 R12 2.07595 0.00002 0.00006 0.00001 0.00007 2.07601 R13 2.07595 0.00002 0.00006 0.00001 0.00007 2.07602 R14 2.05601 0.00001 0.00002 0.00002 0.00004 2.05605 A1 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A2 2.06578 0.00004 0.00026 0.00015 0.00041 2.06619 A3 2.09962 -0.00004 -0.00026 -0.00013 -0.00039 2.09923 A4 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A5 2.06578 0.00004 0.00026 0.00015 0.00041 2.06619 A6 2.09962 -0.00004 -0.00026 -0.00013 -0.00039 2.09923 A7 2.14959 0.00001 0.00002 0.00008 0.00010 2.14969 A8 2.09960 -0.00001 -0.00014 0.00001 -0.00013 2.09947 A9 2.03399 -0.00001 0.00012 -0.00008 0.00004 2.03403 A10 2.01581 -0.00001 -0.00002 -0.00006 -0.00008 2.01573 A11 1.88960 0.00001 -0.00012 0.00021 0.00010 1.88970 A12 1.88962 0.00001 -0.00011 0.00022 0.00010 1.88972 A13 1.91687 0.00000 0.00001 -0.00003 -0.00002 1.91685 A14 1.91686 0.00000 0.00001 -0.00003 -0.00002 1.91683 A15 1.82519 -0.00001 0.00025 -0.00033 -0.00008 1.82511 A16 2.01581 -0.00001 -0.00002 -0.00006 -0.00008 2.01573 A17 1.91686 0.00000 0.00001 -0.00004 -0.00002 1.91684 A18 1.91687 0.00000 0.00001 -0.00003 -0.00002 1.91685 A19 1.88962 0.00001 -0.00012 0.00022 0.00010 1.88972 A20 1.88960 0.00001 -0.00012 0.00021 0.00010 1.88970 A21 1.82519 -0.00001 0.00025 -0.00033 -0.00008 1.82511 A22 2.14959 0.00001 0.00002 0.00008 0.00010 2.14969 A23 2.09960 -0.00001 -0.00014 0.00001 -0.00013 2.09947 A24 2.03399 -0.00001 0.00012 -0.00008 0.00004 2.03403 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 0.00009 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 2.15674 0.00000 -0.00010 0.00000 -0.00010 2.15664 D15 -2.15716 0.00000 0.00008 -0.00017 -0.00009 -2.15725 D16 3.14142 0.00000 -0.00001 -0.00006 -0.00007 3.14135 D17 -0.98480 0.00000 -0.00010 0.00002 -0.00008 -0.98488 D18 0.98448 0.00000 0.00008 -0.00015 -0.00007 0.98441 D19 0.00031 0.00000 0.00001 0.00010 0.00012 0.00043 D20 2.14288 0.00000 -0.00014 0.00032 0.00018 2.14305 D21 -2.14224 0.00000 0.00017 -0.00011 0.00006 -2.14218 D22 -2.14224 0.00000 0.00017 -0.00011 0.00006 -2.14218 D23 0.00032 0.00000 0.00001 0.00011 0.00012 0.00044 D24 1.99840 -0.00001 0.00033 -0.00032 0.00000 1.99840 D25 2.14287 0.00000 -0.00014 0.00032 0.00018 2.14305 D26 -1.99775 0.00001 -0.00030 0.00054 0.00024 -1.99751 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 -0.00001 -0.00006 -0.00006 3.14135 D30 -2.15719 0.00000 0.00008 -0.00015 -0.00007 -2.15726 D31 0.98445 0.00000 0.00008 -0.00014 -0.00005 0.98440 D32 2.15672 0.00000 -0.00009 0.00001 -0.00008 2.15664 D33 -0.98483 0.00000 -0.00009 0.00003 -0.00006 -0.98489 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000557 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-1.210056D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4671 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3393 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0868 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3393 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0868 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5105 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.088 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5599 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0985 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0985 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5105 -DE/DX = -0.0001 ! ! R12 R(5,11) 1.0985 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0985 -DE/DX = 0.0 ! ! R14 R(6,12) 1.088 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.3401 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.3608 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.2992 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3401 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.3608 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2992 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.1626 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.2982 -DE/DX = 0.0 ! ! A9 A(4,3,9) 116.5392 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.4973 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.2662 -DE/DX = 0.0 ! ! A12 A(3,4,14) 108.267 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.8287 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.8278 -DE/DX = 0.0 ! ! A15 A(10,4,14) 104.5756 -DE/DX = 0.0 ! ! A16 A(4,5,6) 115.4973 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.828 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.8285 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.2672 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.2661 -DE/DX = 0.0 ! ! A21 A(11,5,13) 104.5756 -DE/DX = 0.0 ! ! A22 A(1,6,5) 123.1626 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.2982 -DE/DX = 0.0 ! ! A24 A(5,6,12) 116.5392 -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) -179.9981 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0009 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0124 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 123.5722 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -123.5963 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 179.9904 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -56.4251 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 56.4065 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0178 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 122.7777 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -122.7411 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -122.7415 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 0.0185 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 114.4997 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 122.7773 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -114.4627 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 0.0185 -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) -123.5978 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 56.405 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 123.5707 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -56.4265 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.379643 2.371124 -0.000079 2 6 0 2.379675 0.904003 0.000032 3 6 0 1.235817 0.207397 0.000042 4 6 0 -0.127559 0.857580 -0.000072 5 6 0 -0.127592 2.417440 0.000099 6 6 0 1.235756 3.067681 -0.000066 7 1 0 3.336020 2.887415 -0.000162 8 1 0 3.336073 0.387753 0.000086 9 1 0 1.255624 -0.880417 0.000089 10 1 0 -0.686623 0.485027 -0.869241 11 1 0 -0.686954 2.790147 -0.868809 12 1 0 1.255516 4.155496 -0.000130 13 1 0 -0.686635 2.789965 0.869294 14 1 0 -0.686867 0.484853 0.868862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467122 0.000000 3 C 2.447459 1.339279 0.000000 4 C 2.928631 2.507663 1.510474 0.000000 5 C 2.507663 2.928631 2.596763 1.559861 0.000000 6 C 1.339279 2.447459 2.860285 2.596763 1.510474 7 H 1.086836 2.201936 3.404901 4.014549 3.495351 8 H 2.201936 1.086836 2.107985 3.495351 4.014549 9 H 3.440340 2.108944 1.087994 2.221222 3.576192 10 H 3.703350 3.214555 2.128030 1.098546 2.191459 11 H 3.214699 3.703598 3.335049 2.191448 1.098543 12 H 2.108944 3.440340 3.948149 3.576192 2.221222 13 H 3.214545 3.703340 3.334829 2.191456 1.098546 14 H 3.703587 3.214689 2.128038 1.098544 2.191445 6 7 8 9 10 6 C 0.000000 7 H 2.107985 0.000000 8 H 3.404901 2.499663 0.000000 9 H 3.948149 4.304022 2.436498 0.000000 10 H 3.334834 4.765336 4.116707 2.528338 0.000000 11 H 2.128040 4.116834 4.765629 4.242833 2.305120 12 H 1.087994 2.436498 4.304022 5.035913 4.242594 13 H 2.128027 4.116698 4.765326 4.242593 2.887083 14 H 3.335044 4.765619 4.116825 2.528240 1.738103 11 12 13 14 11 H 0.000000 12 H 2.528235 0.000000 13 H 1.738103 2.528344 0.000000 14 H 2.886846 4.242831 2.305112 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 1.282145 0.733562 -0.000072 2 6 0 1.282146 -0.733560 0.000039 3 6 0 0.138274 -1.430142 0.000048 4 6 0 -1.225088 -0.779931 -0.000066 5 6 0 -1.225090 0.779929 0.000105 6 6 0 0.138272 1.430142 -0.000060 7 1 0 2.238532 1.249833 -0.000156 8 1 0 2.238534 -1.249830 0.000092 9 1 0 0.158058 -2.517956 0.000095 10 1 0 -1.784161 -1.152473 -0.869235 11 1 0 -1.784444 1.152648 -0.868803 12 1 0 0.158054 2.517957 -0.000123 13 1 0 -1.784125 1.152466 0.869300 14 1 0 -1.784404 -1.152646 0.868868 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0072795 4.9598091 2.5688387 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18769 -10.18752 -10.18072 -10.18072 -10.17677 Alpha occ. eigenvalues -- -10.17645 -0.82583 -0.73643 -0.73530 -0.61671 Alpha occ. eigenvalues -- -0.58283 -0.49703 -0.46728 -0.44908 -0.41879 Alpha occ. eigenvalues -- -0.40677 -0.38101 -0.36148 -0.32677 -0.31650 Alpha occ. eigenvalues -- -0.30228 -0.20139 Alpha virt. eigenvalues -- -0.01591 0.09165 0.10653 0.12739 0.13241 Alpha virt. eigenvalues -- 0.14689 0.16586 0.16928 0.19704 0.23050 Alpha virt. eigenvalues -- 0.23435 0.25138 0.27106 0.34235 0.44965 Alpha virt. eigenvalues -- 0.48089 0.51738 0.53225 0.53976 0.58361 Alpha virt. eigenvalues -- 0.59302 0.61215 0.62555 0.63561 0.64030 Alpha virt. eigenvalues -- 0.66185 0.68419 0.69058 0.70625 0.76334 Alpha virt. eigenvalues -- 0.83203 0.83270 0.83838 0.86107 0.86147 Alpha virt. eigenvalues -- 0.90090 0.90871 0.91470 0.91882 0.93255 Alpha virt. eigenvalues -- 0.96859 1.06813 1.11628 1.18135 1.21098 Alpha virt. eigenvalues -- 1.23683 1.31858 1.36827 1.41488 1.42472 Alpha virt. eigenvalues -- 1.47040 1.61289 1.65283 1.68937 1.79190 Alpha virt. eigenvalues -- 1.81957 1.83225 1.83416 1.84763 1.84916 Alpha virt. eigenvalues -- 1.94447 1.95125 1.99746 2.02118 2.02973 Alpha virt. eigenvalues -- 2.11452 2.16535 2.21431 2.22663 2.25526 Alpha virt. eigenvalues -- 2.28706 2.34754 2.35517 2.38793 2.38883 Alpha virt. eigenvalues -- 2.45706 2.46647 2.48089 2.49912 2.53415 Alpha virt. eigenvalues -- 2.53862 2.55446 2.58837 2.61272 2.66688 Alpha virt. eigenvalues -- 2.72098 2.72319 2.77418 2.81731 2.86959 Alpha virt. eigenvalues -- 2.93325 3.00294 3.10278 3.23094 3.25214 Alpha virt. eigenvalues -- 3.29369 3.30509 3.35411 3.39392 3.46742 Alpha virt. eigenvalues -- 3.52252 3.78328 4.12974 4.23253 4.29259 Alpha virt. eigenvalues -- 4.47918 4.54243 4.82239 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18769 -10.18752 -10.18072 -10.18072 -10.17677 1 1 C 1S 0.00022 0.00062 -0.06917 0.07475 0.69791 2 2S -0.00012 0.00027 -0.00290 0.00324 0.03461 3 2PX 0.00010 0.00003 -0.00022 0.00024 -0.00004 4 2PY 0.00000 -0.00005 0.00018 -0.00007 0.00011 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00040 -0.00476 -0.00656 0.00258 -0.00807 7 3PX -0.00011 0.00231 0.00377 -0.00156 0.00129 8 3PY 0.00038 0.00237 0.00062 0.00028 -0.00069 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00004 0.00002 0.00087 -0.00093 -0.00648 11 4YY 0.00002 0.00002 0.00087 -0.00091 -0.00684 12 4ZZ -0.00010 0.00007 0.00082 -0.00086 -0.00682 13 4XY -0.00005 -0.00001 0.00001 0.00004 -0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00022 -0.00062 0.06919 0.07474 0.69791 17 2S -0.00012 -0.00027 0.00290 0.00324 0.03461 18 2PX 0.00010 -0.00003 0.00022 0.00024 -0.00004 19 2PY 0.00000 -0.00005 0.00018 0.00007 -0.00011 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00040 0.00476 0.00656 0.00257 -0.00807 22 3PX -0.00011 -0.00231 -0.00377 -0.00156 0.00129 23 3PY -0.00038 0.00237 0.00062 -0.00028 0.00069 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00004 -0.00002 -0.00087 -0.00093 -0.00648 26 4YY 0.00002 -0.00002 -0.00087 -0.00091 -0.00684 27 4ZZ -0.00010 -0.00007 -0.00082 -0.00086 -0.00682 28 4XY 0.00005 -0.00001 0.00001 -0.00004 0.00001 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 0.01202 -0.01232 0.69857 0.69781 -0.07512 32 2S 0.00037 -0.00019 0.03495 0.03460 -0.00420 33 2PX 0.00015 -0.00007 -0.00014 -0.00008 -0.00021 34 2PY -0.00014 0.00006 0.00008 -0.00001 -0.00017 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00287 -0.00740 -0.01373 -0.01000 0.00466 37 3PX -0.00193 0.00215 -0.00005 0.00000 0.00116 38 3PY 0.00124 -0.00377 -0.00375 -0.00134 0.00160 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00040 0.00040 -0.00643 -0.00642 0.00051 41 4YY -0.00024 0.00024 -0.00636 -0.00641 0.00050 42 4ZZ -0.00029 0.00030 -0.00660 -0.00675 0.00059 43 4XY 0.00011 -0.00010 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 0.70200 -0.70227 -0.01259 -0.01216 0.00105 47 2S 0.03513 -0.03600 -0.00098 -0.00073 0.00000 48 2PX -0.00004 0.00007 -0.00012 -0.00017 -0.00004 49 2PY -0.00010 0.00001 0.00008 0.00001 0.00002 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.01056 0.02151 0.00591 0.00226 -0.00042 52 3PX -0.00079 0.00266 0.00273 0.00132 -0.00026 53 3PY 0.00124 0.00282 0.00113 -0.00011 -0.00008 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00638 0.00611 -0.00018 -0.00016 0.00002 56 4YY -0.00664 0.00595 -0.00008 -0.00007 0.00001 57 4ZZ -0.00621 0.00588 -0.00002 -0.00004 -0.00006 58 4XY 0.00008 -0.00004 0.00014 0.00013 -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 0.70200 0.70227 0.01259 -0.01217 0.00105 62 2S 0.03513 0.03600 0.00098 -0.00073 0.00000 63 2PX -0.00004 -0.00007 0.00012 -0.00017 -0.00004 64 2PY 0.00010 0.00001 0.00008 -0.00001 -0.00002 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.01056 -0.02151 -0.00591 0.00226 -0.00042 67 3PX -0.00079 -0.00266 -0.00273 0.00132 -0.00026 68 3PY -0.00124 0.00282 0.00113 0.00011 0.00008 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00638 -0.00611 0.00018 -0.00016 0.00002 71 4YY -0.00664 -0.00595 0.00008 -0.00007 0.00001 72 4ZZ -0.00621 -0.00588 0.00002 -0.00004 -0.00006 73 4XY -0.00008 -0.00004 0.00014 -0.00013 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 0.01202 0.01232 -0.69844 0.69794 -0.07512 77 2S 0.00037 0.00019 -0.03494 0.03460 -0.00420 78 2PX 0.00015 0.00007 0.00014 -0.00008 -0.00021 79 2PY 0.00014 0.00006 0.00008 0.00001 0.00017 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00287 0.00740 0.01373 -0.01000 0.00466 82 3PX -0.00193 -0.00215 0.00005 0.00000 0.00116 83 3PY -0.00124 -0.00377 -0.00375 0.00134 -0.00160 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00040 -0.00040 0.00643 -0.00642 0.00051 86 4YY -0.00024 -0.00024 0.00636 -0.00642 0.00050 87 4ZZ -0.00029 -0.00030 0.00660 -0.00675 0.00059 88 4XY -0.00011 -0.00010 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 -0.00002 -0.00010 -0.00006 -0.00001 -0.00037 92 2S 0.00010 -0.00072 -0.00085 0.00047 0.00109 93 3PX -0.00003 0.00000 0.00005 -0.00005 0.00012 94 3PY -0.00002 -0.00003 0.00000 -0.00004 0.00010 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00002 0.00010 0.00006 -0.00001 -0.00037 97 2S 0.00010 0.00072 0.00085 0.00047 0.00109 98 3PX -0.00003 0.00000 -0.00005 -0.00005 0.00012 99 3PY 0.00002 -0.00003 0.00000 0.00004 -0.00010 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00004 -0.00003 -0.00042 -0.00034 0.00007 102 2S 0.00043 -0.00072 0.00045 0.00110 0.00025 103 3PX 0.00005 -0.00008 0.00002 0.00003 0.00001 104 3PY 0.00004 0.00000 -0.00018 -0.00017 0.00010 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00013 -0.00022 -0.00017 -0.00005 0.00002 107 2S 0.00188 -0.00188 0.00050 0.00028 -0.00003 108 3PX -0.00005 0.00001 0.00001 0.00005 0.00000 109 3PY -0.00004 0.00001 -0.00005 -0.00003 0.00001 110 3PZ -0.00013 0.00021 0.00008 0.00006 0.00001 111 11 H 1S -0.00013 0.00022 0.00017 -0.00005 0.00002 112 2S 0.00188 0.00188 -0.00050 0.00028 -0.00003 113 3PX -0.00005 -0.00001 -0.00001 0.00005 0.00000 114 3PY 0.00004 0.00001 -0.00005 0.00003 -0.00001 115 3PZ -0.00013 -0.00021 -0.00008 0.00006 0.00001 116 12 H 1S -0.00004 0.00003 0.00042 -0.00034 0.00007 117 2S 0.00043 0.00072 -0.00045 0.00110 0.00025 118 3PX 0.00005 0.00008 -0.00002 0.00003 0.00001 119 3PY -0.00004 0.00000 -0.00018 0.00017 -0.00010 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S -0.00013 0.00022 0.00017 -0.00005 0.00002 122 2S 0.00188 0.00188 -0.00050 0.00028 -0.00003 123 3PX -0.00005 -0.00001 -0.00001 0.00005 0.00000 124 3PY 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0.01077 -0.00680 13 4XY 0.00008 -0.00200 0.00648 0.00107 -0.00216 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 0.69875 -0.09602 -0.07142 0.10460 0.08089 17 2S 0.03528 0.18356 0.14163 -0.20409 -0.16388 18 2PX -0.00011 -0.05484 -0.06391 0.00270 0.01649 19 2PY 0.00026 0.02053 -0.08254 -0.03826 0.09937 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 21 3S -0.01863 0.11854 0.08969 -0.14577 -0.12441 22 3PX 0.00479 -0.00598 0.00853 -0.00491 -0.01909 23 3PY -0.00348 0.00429 -0.01847 -0.00835 0.02419 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00613 0.00045 0.00447 0.00485 -0.00020 26 4YY -0.00604 0.00260 -0.00773 -0.00454 0.00812 27 4ZZ -0.00652 -0.01058 -0.00661 0.01077 0.00680 28 4XY 0.00008 0.00200 0.00648 -0.00107 -0.00216 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 -0.06961 -0.09411 -0.12640 0.01457 0.01796 32 2S -0.00401 0.17983 0.24594 -0.02817 -0.03549 33 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0.00000 0.00017 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 111 11 H 1S -0.00005 -0.00200 0.00000 0.00000 0.00000 112 2S -0.00200 -0.00906 0.00000 -0.00003 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00042 0.00000 0.00000 0.00000 122 2S 0.00042 0.00392 0.00000 -0.00001 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S -0.00045 -0.00800 0.00000 0.00000 0.00012 127 2S -0.00800 -0.02639 0.00000 0.00000 0.00028 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00012 0.00028 0.00000 0.00000 0.00001 111 112 113 114 115 111 11 H 1S 0.21848 112 2S 0.12022 0.16994 113 3PX 0.00000 0.00000 0.00023 114 3PY 0.00000 0.00000 0.00000 0.00017 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 116 12 H 1S -0.00001 -0.00028 0.00000 0.00000 0.00000 117 2S -0.00022 -0.00040 -0.00003 -0.00002 0.00000 118 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 121 13 H 1S -0.00045 -0.00800 0.00000 0.00000 0.00012 122 2S -0.00800 -0.02639 0.00000 0.00000 0.00028 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00012 0.00028 0.00000 0.00000 0.00001 126 14 H 1S 0.00000 0.00042 0.00000 0.00000 0.00000 127 2S 0.00042 0.00392 0.00000 -0.00001 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.22101 117 2S 0.12179 0.17400 118 3PX 0.00000 0.00000 0.00013 119 3PY 0.00000 0.00000 0.00000 0.00053 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 121 13 H 1S -0.00001 -0.00022 0.00000 0.00000 0.00000 122 2S -0.00028 -0.00040 -0.00002 0.00000 -0.00001 123 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 124 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 13 H 1S 0.21848 122 2S 0.12022 0.16994 123 3PX 0.00000 0.00000 0.00023 124 3PY 0.00000 0.00000 0.00000 0.00017 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 126 14 H 1S -0.00005 -0.00200 0.00000 0.00000 0.00000 127 2S -0.00200 -0.00906 0.00000 -0.00003 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 14 H 1S 0.21848 127 2S 0.12022 0.16994 128 3PX 0.00000 0.00000 0.00023 129 3PY 0.00000 0.00000 0.00000 0.00017 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.70981 3 2PX 0.75934 4 2PY 0.73372 5 2PZ 0.57544 6 3S 0.49896 7 3PX 0.18524 8 3PY 0.18790 9 3PZ 0.43633 10 4XX 0.00012 11 4YY -0.00003 12 4ZZ -0.02436 13 4XY 0.01190 14 4XZ 0.00355 15 4YZ 0.00520 16 2 C 1S 1.99189 17 2S 0.70981 18 2PX 0.75934 19 2PY 0.73372 20 2PZ 0.57544 21 3S 0.49896 22 3PX 0.18524 23 3PY 0.18790 24 3PZ 0.43633 25 4XX 0.00012 26 4YY -0.00003 27 4ZZ -0.02436 28 4XY 0.01190 29 4XZ 0.00355 30 4YZ 0.00520 31 3 C 1S 1.99192 32 2S 0.70956 33 2PX 0.74731 34 2PY 0.73511 35 2PZ 0.56307 36 3S 0.52504 37 3PX 0.16987 38 3PY 0.21664 39 3PZ 0.42323 40 4XX 0.00124 41 4YY 0.00067 42 4ZZ -0.02449 43 4XY 0.00971 44 4XZ 0.00715 45 4YZ 0.00164 46 4 C 1S 1.99220 47 2S 0.68458 48 2PX 0.70446 49 2PY 0.68400 50 2PZ 0.71368 51 3S 0.58581 52 3PX 0.28668 53 3PY 0.25190 54 3PZ 0.31609 55 4XX -0.00662 56 4YY -0.00371 57 4ZZ -0.00986 58 4XY 0.00788 59 4XZ 0.00951 60 4YZ 0.00632 61 5 C 1S 1.99220 62 2S 0.68458 63 2PX 0.70446 64 2PY 0.68400 65 2PZ 0.71368 66 3S 0.58581 67 3PX 0.28668 68 3PY 0.25190 69 3PZ 0.31609 70 4XX -0.00662 71 4YY -0.00371 72 4ZZ -0.00986 73 4XY 0.00788 74 4XZ 0.00951 75 4YZ 0.00632 76 6 C 1S 1.99192 77 2S 0.70956 78 2PX 0.74731 79 2PY 0.73511 80 2PZ 0.56307 81 3S 0.52504 82 3PX 0.16987 83 3PY 0.21664 84 3PZ 0.42323 85 4XX 0.00124 86 4YY 0.00067 87 4ZZ -0.02449 88 4XY 0.00971 89 4XZ 0.00715 90 4YZ 0.00164 91 7 H 1S 0.53880 92 2S 0.37188 93 3PX 0.00670 94 3PY 0.00336 95 3PZ 0.00283 96 8 H 1S 0.53880 97 2S 0.37188 98 3PX 0.00670 99 3PY 0.00336 100 3PZ 0.00283 101 9 H 1S 0.53772 102 2S 0.36978 103 3PX 0.00201 104 3PY 0.00801 105 3PZ 0.00284 106 10 H 1S 0.53289 107 2S 0.34538 108 3PX 0.00370 109 3PY 0.00273 110 3PZ 0.00554 111 11 H 1S 0.53289 112 2S 0.34539 113 3PX 0.00370 114 3PY 0.00274 115 3PZ 0.00553 116 12 H 1S 0.53772 117 2S 0.36978 118 3PX 0.00201 119 3PY 0.00801 120 3PZ 0.00284 121 13 H 1S 0.53289 122 2S 0.34538 123 3PX 0.00370 124 3PY 0.00273 125 3PZ 0.00554 126 14 H 1S 0.53289 127 2S 0.34539 128 3PX 0.00370 129 3PY 0.00274 130 3PZ 0.00554 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.782298 0.422098 -0.035831 -0.029586 -0.030723 0.670025 2 C 0.422098 4.782298 0.670025 -0.030723 -0.029586 -0.035831 3 C -0.035831 0.670025 4.868824 0.371617 -0.028247 -0.030232 4 C -0.029586 -0.030723 0.371617 4.947507 0.344524 -0.028247 5 C -0.030723 -0.029586 -0.028247 0.344524 4.947507 0.371617 6 C 0.670025 -0.035831 -0.030232 -0.028247 0.371617 4.868824 7 H 0.371966 -0.047232 0.006253 -0.000063 0.006529 -0.049069 8 H -0.047232 0.371966 -0.049069 0.006529 -0.000063 0.006253 9 H 0.005642 -0.034015 0.369580 -0.052674 0.004223 0.000125 10 H 0.001369 -0.001197 -0.034481 0.376058 -0.031151 0.001786 11 H -0.001192 0.001368 0.001788 -0.031150 0.376058 -0.034476 12 H -0.034015 0.005642 0.000125 0.004223 -0.052674 0.369580 13 H -0.001197 0.001369 0.001786 -0.031152 0.376058 -0.034481 14 H 0.001368 -0.001192 -0.034476 0.376058 -0.031150 0.001788 7 8 9 10 11 12 1 C 0.371966 -0.047232 0.005642 0.001369 -0.001192 -0.034015 2 C -0.047232 0.371966 -0.034015 -0.001197 0.001368 0.005642 3 C 0.006253 -0.049069 0.369580 -0.034481 0.001788 0.000125 4 C -0.000063 0.006529 -0.052674 0.376058 -0.031150 0.004223 5 C 0.006529 -0.000063 0.004223 -0.031151 0.376058 -0.052674 6 C -0.049069 0.006253 0.000125 0.001786 -0.034476 0.369580 7 H 0.651608 -0.006367 -0.000164 0.000012 -0.000182 -0.009556 8 H -0.006367 0.651608 -0.009556 -0.000182 0.000012 -0.000164 9 H -0.000164 -0.009556 0.639442 -0.000990 -0.000131 0.000008 10 H 0.000012 -0.000182 -0.000990 0.629605 -0.013167 -0.000131 11 H -0.000182 0.000012 -0.000131 -0.013167 0.629605 -0.000994 12 H -0.009556 -0.000164 0.000008 -0.000131 -0.000994 0.639442 13 H -0.000182 0.000012 -0.000131 0.004733 -0.042019 -0.000990 14 H 0.000012 -0.000182 -0.000994 -0.042019 0.004731 -0.000131 13 14 1 C -0.001197 0.001368 2 C 0.001369 -0.001192 3 C 0.001786 -0.034476 4 C -0.031152 0.376058 5 C 0.376058 -0.031150 6 C -0.034481 0.001788 7 H -0.000182 0.000012 8 H 0.000012 -0.000182 9 H -0.000131 -0.000994 10 H 0.004733 -0.042019 11 H -0.042019 0.004731 12 H -0.000990 -0.000131 13 H 0.629605 -0.013167 14 H -0.013167 0.629605 Mulliken charges: 1 1 C -0.074990 2 C -0.074990 3 C -0.077663 4 C -0.222923 5 C -0.222923 6 C -0.077663 7 H 0.076436 8 H 0.076436 9 H 0.079635 10 H 0.109756 11 H 0.109749 12 H 0.079635 13 H 0.109756 14 H 0.109750 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001446 2 C 0.001446 3 C 0.001972 4 C -0.003418 5 C -0.003418 6 C 0.001972 Electronic spatial extent (au): = 519.6967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5668 Y= 0.0000 Z= 0.0000 Tot= 0.5668 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1433 YY= -34.5293 ZZ= -38.5227 XY= 0.0000 XZ= -0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5884 YY= 1.2025 ZZ= -2.7909 XY= 0.0000 XZ= -0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8051 YYY= 0.0000 ZZZ= 0.0002 XYY= -0.1356 XXY= 0.0000 XXZ= -0.0002 XZZ= -3.7303 YZZ= 0.0000 YYZ= -0.0001 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6156 YYYY= -308.0266 ZZZZ= -53.2108 XXXY= 0.0000 XXXZ= 0.0020 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.0021 ZZZY= 0.0033 XXYY= -106.6081 XXZZ= -64.2774 YYZZ= -67.1456 XXYZ= -0.0009 YYXZ= 0.0006 ZZXY= 0.0000 N-N= 2.171521986630D+02 E-N=-9.741395492525D+02 KE= 2.310855641638D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187689 15.882719 2 O -10.187517 15.889666 3 O -10.180721 15.880682 4 O -10.180717 15.879419 5 O -10.176772 15.878282 6 O -10.176454 15.886353 7 O -0.825835 1.432085 8 O -0.736431 1.566397 9 O -0.735303 1.473430 10 O -0.616709 1.439211 11 O -0.582827 1.403301 12 O -0.497031 0.932514 13 O -0.467280 1.325597 14 O -0.449082 0.881878 15 O -0.418792 1.384131 16 O -0.406769 1.215581 17 O -0.381014 1.212262 18 O -0.361478 1.030435 19 O -0.326767 1.386319 20 O -0.316500 1.350741 21 O -0.302277 1.013378 22 O -0.201395 1.198402 23 V -0.015911 1.256271 24 V 0.091649 0.894472 25 V 0.106530 1.479717 26 V 0.127385 0.907115 27 V 0.132408 0.879349 28 V 0.146892 0.969319 29 V 0.165859 1.359788 30 V 0.169280 1.343384 31 V 0.197043 1.194154 32 V 0.230495 1.055127 33 V 0.234349 1.399639 34 V 0.251375 1.363540 35 V 0.271058 1.718323 36 V 0.342345 1.420440 37 V 0.449649 2.139742 38 V 0.480895 1.517314 39 V 0.517382 1.868802 40 V 0.532251 1.925463 41 V 0.539762 1.799423 42 V 0.583607 2.116924 43 V 0.593016 1.997133 44 V 0.612150 2.084841 45 V 0.625546 1.817703 46 V 0.635608 2.076472 47 V 0.640300 2.390352 48 V 0.661849 2.233544 49 V 0.684189 2.442603 50 V 0.690581 1.918675 51 V 0.706250 2.285563 52 V 0.763339 2.530930 53 V 0.832025 2.614037 54 V 0.832702 2.403409 55 V 0.838381 2.466548 56 V 0.861066 2.504765 57 V 0.861473 2.538158 58 V 0.900903 2.415208 59 V 0.908714 2.402399 60 V 0.914700 2.447771 61 V 0.918820 1.947383 62 V 0.932555 2.536283 63 V 0.968590 2.578207 64 V 1.068133 2.232230 65 V 1.116282 2.226181 66 V 1.181354 2.299438 67 V 1.210975 2.224126 68 V 1.236828 2.321059 69 V 1.318585 2.354830 70 V 1.368273 2.444770 71 V 1.414876 2.490161 72 V 1.424717 2.528709 73 V 1.470401 2.491814 74 V 1.612891 2.723151 75 V 1.652829 2.635488 76 V 1.689371 3.013048 77 V 1.791903 2.899018 78 V 1.819574 3.079514 79 V 1.832246 2.845342 80 V 1.834158 2.829756 81 V 1.847631 3.104712 82 V 1.849161 3.097997 83 V 1.944470 3.284595 84 V 1.951251 3.269915 85 V 1.997459 2.979055 86 V 2.021178 3.167669 87 V 2.029728 3.383346 88 V 2.114519 3.365077 89 V 2.165347 3.191355 90 V 2.214314 3.379184 91 V 2.226631 3.074864 92 V 2.255258 3.462661 93 V 2.287063 3.495339 94 V 2.347535 3.240202 95 V 2.355166 3.697396 96 V 2.387928 3.275325 97 V 2.388833 3.567502 98 V 2.457065 3.404113 99 V 2.466474 3.481045 100 V 2.480895 3.827589 101 V 2.499116 3.648423 102 V 2.534151 3.859100 103 V 2.538617 3.614221 104 V 2.554459 3.859506 105 V 2.588368 3.688147 106 V 2.612723 3.606517 107 V 2.666876 3.765517 108 V 2.720982 3.754798 109 V 2.723192 4.233165 110 V 2.774178 3.704404 111 V 2.817312 4.122344 112 V 2.869594 4.026926 113 V 2.933249 4.221671 114 V 3.002945 4.417422 115 V 3.102780 4.572056 116 V 3.230936 4.956691 117 V 3.252135 4.859583 118 V 3.293693 4.799844 119 V 3.305089 4.931368 120 V 3.354111 5.026138 121 V 3.393915 4.974353 122 V 3.467422 5.325575 123 V 3.522517 5.136151 124 V 3.783282 5.671329 125 V 4.129736 10.063718 126 V 4.232527 10.118479 127 V 4.292592 9.913654 128 V 4.479180 10.033193 129 V 4.542435 10.072156 130 V 4.822390 10.478318 Total kinetic energy from orbitals= 2.310855641638D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RB3LYP|6-31G(d,p)|C6H8|SH5214|07-M ar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,2.3796431548,2 .3711242974,-0.0000786635|C,2.3796745123,0.9040027241,0.0000324084|C,1 .2358174651,0.207396696,0.000042016|C,-0.1275586386,0.8575797202,-0.00 00724669|C,-0.1275919376,2.4174402844,0.0000991448|C,1.2357563396,3.06 76814765,-0.0000659503|H,3.3360196211,2.8874153332,-0.0001623467|H,3.3 360730281,0.3877525436,0.0000859418|H,1.2556237216,-0.8804170702,0.000 0885162|H,-0.6866234986,0.4850267685,-0.8692411035|H,-0.6869538006,2.7 901470218,-0.8688091213|H,1.2555162065,4.1554960901,-0.0001296362|H,-0 .6866348069,2.7899653981,0.8692941156|H,-0.6868666267,0.4848529963,0.8 688621458||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4279286|RMSD=2.0 26e-009|RMSF=6.635e-005|Dipole=-0.2229974,-0.0000048,0.0000031|Quadrup ole=1.1809654,0.8940068,-2.0749722,0.0000061,-0.0000505,-0.0001141|PG= C01 [X(C6H8)]||@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 07 15:17:24 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\zz transition states\exercise 2\cyclohexadiene_minimise_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.3796431548,2.3711242974,-0.0000786635 C,0,2.3796745123,0.9040027241,0.0000324084 C,0,1.2358174651,0.207396696,0.000042016 C,0,-0.1275586386,0.8575797202,-0.0000724669 C,0,-0.1275919376,2.4174402844,0.0000991448 C,0,1.2357563396,3.0676814765,-0.0000659503 H,0,3.3360196211,2.8874153332,-0.0001623467 H,0,3.3360730281,0.3877525436,0.0000859418 H,0,1.2556237216,-0.8804170702,0.0000885162 H,0,-0.6866234986,0.4850267685,-0.8692411035 H,0,-0.6869538006,2.7901470218,-0.8688091213 H,0,1.2555162065,4.1554960901,-0.0001296362 H,0,-0.6866348069,2.7899653981,0.8692941156 H,0,-0.6868666267,0.4848529963,0.8688621458 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4671 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3393 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0868 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3393 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0868 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5105 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.088 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5599 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0985 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.0985 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5105 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0985 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.0985 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.088 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.3401 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.3608 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.2992 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.3401 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.3608 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.2992 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 123.1626 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.2982 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 116.5392 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.4973 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 108.2662 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 108.267 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.8287 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.8278 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 104.5756 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 115.4973 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.828 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.8285 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 108.2672 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 108.2661 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 104.5756 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 123.1626 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.2982 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 116.5392 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) -179.9981 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.0009 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0124 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 123.5722 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -123.5963 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 179.9904 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -56.4251 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 56.4065 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0178 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 122.7777 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -122.7411 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -122.7415 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 0.0185 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 114.4997 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 122.7773 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -114.4627 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) 0.0185 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) -123.5978 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 56.405 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 123.5707 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -56.4265 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 2.379643 2.371124 -0.000079 2 6 0 2.379675 0.904003 0.000032 3 6 0 1.235817 0.207397 0.000042 4 6 0 -0.127559 0.857580 -0.000072 5 6 0 -0.127592 2.417440 0.000099 6 6 0 1.235756 3.067681 -0.000066 7 1 0 3.336020 2.887415 -0.000162 8 1 0 3.336073 0.387753 0.000086 9 1 0 1.255624 -0.880417 0.000089 10 1 0 -0.686623 0.485027 -0.869241 11 1 0 -0.686954 2.790147 -0.868809 12 1 0 1.255516 4.155496 -0.000130 13 1 0 -0.686635 2.789965 0.869294 14 1 0 -0.686867 0.484853 0.868862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467122 0.000000 3 C 2.447459 1.339279 0.000000 4 C 2.928631 2.507663 1.510474 0.000000 5 C 2.507663 2.928631 2.596763 1.559861 0.000000 6 C 1.339279 2.447459 2.860285 2.596763 1.510474 7 H 1.086836 2.201936 3.404901 4.014549 3.495351 8 H 2.201936 1.086836 2.107985 3.495351 4.014549 9 H 3.440340 2.108944 1.087994 2.221222 3.576192 10 H 3.703350 3.214555 2.128030 1.098546 2.191459 11 H 3.214699 3.703598 3.335049 2.191448 1.098543 12 H 2.108944 3.440340 3.948149 3.576192 2.221222 13 H 3.214545 3.703340 3.334829 2.191456 1.098546 14 H 3.703587 3.214689 2.128038 1.098544 2.191445 6 7 8 9 10 6 C 0.000000 7 H 2.107985 0.000000 8 H 3.404901 2.499663 0.000000 9 H 3.948149 4.304022 2.436498 0.000000 10 H 3.334834 4.765336 4.116707 2.528338 0.000000 11 H 2.128040 4.116834 4.765629 4.242833 2.305120 12 H 1.087994 2.436498 4.304022 5.035913 4.242594 13 H 2.128027 4.116698 4.765326 4.242593 2.887083 14 H 3.335044 4.765619 4.116825 2.528240 1.738103 11 12 13 14 11 H 0.000000 12 H 2.528235 0.000000 13 H 1.738103 2.528344 0.000000 14 H 2.886846 4.242831 2.305112 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 1.282145 0.733562 -0.000072 2 6 0 1.282146 -0.733560 0.000039 3 6 0 0.138274 -1.430142 0.000048 4 6 0 -1.225088 -0.779931 -0.000066 5 6 0 -1.225090 0.779929 0.000105 6 6 0 0.138272 1.430142 -0.000060 7 1 0 2.238532 1.249833 -0.000156 8 1 0 2.238534 -1.249830 0.000092 9 1 0 0.158058 -2.517956 0.000095 10 1 0 -1.784161 -1.152473 -0.869235 11 1 0 -1.784444 1.152648 -0.868803 12 1 0 0.158054 2.517957 -0.000123 13 1 0 -1.784125 1.152466 0.869300 14 1 0 -1.784404 -1.152646 0.868868 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0072795 4.9598091 2.5688387 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.422902225491 1.386230833584 -0.000136946493 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 2.422902225491 1.386230833584 -0.000136946493 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 2.422902225491 1.386230833584 -0.000136946493 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.422902225491 1.386230833584 -0.000136946493 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.422904413382 -1.386227144358 0.000072948834 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 2.422904413382 -1.386227144358 0.000072948834 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 2.422904413382 -1.386227144358 0.000072948834 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.422904413382 -1.386227144358 0.000072948834 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.261300762400 -2.702577265116 0.000091104624 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 0.261300762400 -2.702577265116 0.000091104624 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 0.261300762400 -2.702577265116 0.000091104624 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.261300762400 -2.702577265116 0.000091104624 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.315081397895 -1.473856379871 -0.000125236675 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 -2.315081397895 -1.473856379871 -0.000125236675 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 -2.315081397895 -1.473856379871 -0.000125236675 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.315081397895 -1.473856379871 -0.000125236675 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.315083647303 1.473852892720 0.000199062423 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 -2.315083647303 1.473852892720 0.000199062423 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 -2.315083647303 1.473852892720 0.000199062423 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.315083647303 1.473852892720 0.000199062423 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.261296513223 2.702577633277 -0.000112922207 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 0.261296513223 2.702577633277 -0.000112922207 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 0.261296513223 2.702577633277 -0.000112922207 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.261296513223 2.702577633277 -0.000112922207 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.230211909422 2.361842294051 -0.000295084996 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 4.230211909422 2.361842294051 -0.000295084996 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 27 P 1 bf 93 - 95 4.230211909422 2.361842294051 -0.000295084996 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 96 - 96 4.230215600361 -2.361835803997 0.000174112285 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 97 - 97 4.230215600361 -2.361835803997 0.000174112285 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 30 P 1 bf 98 - 100 4.230215600361 -2.361835803997 0.000174112285 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 101 - 101 0.298686848341 -4.758248136894 0.000178977200 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 102 - 102 0.298686848341 -4.758248136894 0.000178977200 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 33 P 1 bf 103 - 105 0.298686848341 -4.758248136894 0.000178977200 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 -3.371575365455 -2.177857681568 -1.642615923153 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 -3.371575365455 -2.177857681568 -1.642615923153 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 -3.371575365455 -2.177857681568 -1.642615923153 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 -3.372109879572 2.178188312472 -1.641799595159 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 -3.372109879572 2.178188312472 -1.641799595159 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 -3.372109879572 2.178188312472 -1.641799595159 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 0.298679564688 4.758248567370 -0.000233271066 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 0.298679564688 4.758248567370 -0.000233271066 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 0.298679564688 4.758248567370 -0.000233271066 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 -3.371507075851 2.177845081103 1.642739513233 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 -3.371507075851 2.177845081103 1.642739513233 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 -3.371507075851 2.177845081103 1.642739513233 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -3.372034817720 -2.178186053960 1.641923208620 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -3.372034817720 -2.178186053960 1.641923208620 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -3.372034817720 -2.178186053960 1.641923208620 0.1100000000D+01 0.1000000000D+01 There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1521986630 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 9.44D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "H:\zz transition states\exercise 2\cyclohexadiene_minimise_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37451866. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.427928641 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 130 NOA= 22 NOB= 22 NVA= 108 NVB= 108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=37386520. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.28D-15 2.22D-09 XBig12= 8.02D+01 7.11D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.28D-15 2.22D-09 XBig12= 1.18D+01 1.16D+00. 42 vectors produced by pass 2 Test12= 5.28D-15 2.22D-09 XBig12= 9.20D-02 9.95D-02. 42 vectors produced by pass 3 Test12= 5.28D-15 2.22D-09 XBig12= 2.19D-04 3.51D-03. 42 vectors produced by pass 4 Test12= 5.28D-15 2.22D-09 XBig12= 2.25D-07 9.24D-05. 24 vectors produced by pass 5 Test12= 5.28D-15 2.22D-09 XBig12= 1.55D-10 2.08D-06. 3 vectors produced by pass 6 Test12= 5.28D-15 2.22D-09 XBig12= 1.23D-13 5.07D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 237 with 45 vectors. Isotropic polarizability for W= 0.000000 58.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18769 -10.18752 -10.18072 -10.18072 -10.17677 Alpha occ. eigenvalues -- -10.17645 -0.82583 -0.73643 -0.73530 -0.61671 Alpha occ. eigenvalues -- -0.58283 -0.49703 -0.46728 -0.44908 -0.41879 Alpha occ. eigenvalues -- -0.40677 -0.38101 -0.36148 -0.32677 -0.31650 Alpha occ. eigenvalues -- -0.30228 -0.20139 Alpha virt. eigenvalues -- -0.01591 0.09165 0.10653 0.12739 0.13241 Alpha virt. eigenvalues -- 0.14689 0.16586 0.16928 0.19704 0.23050 Alpha virt. eigenvalues -- 0.23435 0.25138 0.27106 0.34235 0.44965 Alpha virt. eigenvalues -- 0.48089 0.51738 0.53225 0.53976 0.58361 Alpha virt. eigenvalues -- 0.59302 0.61215 0.62555 0.63561 0.64030 Alpha virt. eigenvalues -- 0.66185 0.68419 0.69058 0.70625 0.76334 Alpha virt. eigenvalues -- 0.83203 0.83270 0.83838 0.86107 0.86147 Alpha virt. eigenvalues -- 0.90090 0.90871 0.91470 0.91882 0.93255 Alpha virt. eigenvalues -- 0.96859 1.06813 1.11628 1.18135 1.21098 Alpha virt. eigenvalues -- 1.23683 1.31858 1.36827 1.41488 1.42472 Alpha virt. eigenvalues -- 1.47040 1.61289 1.65283 1.68937 1.79190 Alpha virt. eigenvalues -- 1.81957 1.83225 1.83416 1.84763 1.84916 Alpha virt. eigenvalues -- 1.94447 1.95125 1.99746 2.02118 2.02973 Alpha virt. eigenvalues -- 2.11452 2.16535 2.21431 2.22663 2.25526 Alpha virt. eigenvalues -- 2.28706 2.34754 2.35517 2.38793 2.38883 Alpha virt. eigenvalues -- 2.45706 2.46647 2.48089 2.49912 2.53415 Alpha virt. eigenvalues -- 2.53862 2.55446 2.58837 2.61272 2.66688 Alpha virt. eigenvalues -- 2.72098 2.72319 2.77418 2.81731 2.86959 Alpha virt. eigenvalues -- 2.93325 3.00294 3.10278 3.23094 3.25213 Alpha virt. eigenvalues -- 3.29369 3.30509 3.35411 3.39392 3.46742 Alpha virt. eigenvalues -- 3.52252 3.78328 4.12974 4.23253 4.29259 Alpha virt. eigenvalues -- 4.47918 4.54243 4.82239 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18769 -10.18752 -10.18072 -10.18072 -10.17677 1 1 C 1S 0.00022 0.00062 -0.06916 0.07476 0.69791 2 2S -0.00012 0.00027 -0.00290 0.00324 0.03461 3 2PX 0.00010 0.00003 -0.00022 0.00024 -0.00004 4 2PY 0.00000 -0.00005 0.00018 -0.00007 0.00011 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00040 -0.00476 -0.00656 0.00258 -0.00807 7 3PX -0.00011 0.00231 0.00377 -0.00156 0.00129 8 3PY 0.00038 0.00237 0.00062 0.00028 -0.00069 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00004 0.00002 0.00087 -0.00093 -0.00648 11 4YY 0.00002 0.00002 0.00087 -0.00091 -0.00684 12 4ZZ -0.00010 0.00007 0.00082 -0.00086 -0.00682 13 4XY -0.00005 -0.00001 0.00001 0.00004 -0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00022 -0.00062 0.06920 0.07472 0.69791 17 2S -0.00012 -0.00027 0.00290 0.00323 0.03461 18 2PX 0.00010 -0.00003 0.00022 0.00024 -0.00004 19 2PY 0.00000 -0.00005 0.00018 0.00007 -0.00011 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00040 0.00476 0.00656 0.00257 -0.00807 22 3PX -0.00011 -0.00231 -0.00377 -0.00156 0.00129 23 3PY -0.00038 0.00237 0.00062 -0.00028 0.00069 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00004 -0.00002 -0.00087 -0.00093 -0.00648 26 4YY 0.00002 -0.00002 -0.00087 -0.00091 -0.00684 27 4ZZ -0.00010 -0.00007 -0.00082 -0.00086 -0.00682 28 4XY 0.00005 -0.00001 0.00001 -0.00004 0.00001 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 0.01202 -0.01232 0.69873 0.69765 -0.07512 32 2S 0.00037 -0.00019 0.03496 0.03459 -0.00420 33 2PX 0.00015 -0.00007 -0.00014 -0.00008 -0.00021 34 2PY -0.00014 0.00006 0.00008 -0.00001 -0.00017 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00287 -0.00740 -0.01374 -0.00999 0.00466 37 3PX -0.00193 0.00215 -0.00005 0.00000 0.00116 38 3PY 0.00124 -0.00377 -0.00375 -0.00134 0.00160 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00040 0.00040 -0.00644 -0.00642 0.00051 41 4YY -0.00024 0.00024 -0.00636 -0.00641 0.00050 42 4ZZ -0.00029 0.00030 -0.00660 -0.00674 0.00059 43 4XY 0.00011 -0.00010 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 0.70200 -0.70227 -0.01259 -0.01216 0.00105 47 2S 0.03513 -0.03600 -0.00098 -0.00073 0.00000 48 2PX -0.00004 0.00007 -0.00012 -0.00017 -0.00004 49 2PY -0.00010 0.00001 0.00008 0.00001 0.00002 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.01056 0.02151 0.00591 0.00226 -0.00042 52 3PX -0.00079 0.00266 0.00273 0.00132 -0.00026 53 3PY 0.00124 0.00282 0.00113 -0.00011 -0.00008 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00638 0.00611 -0.00018 -0.00016 0.00002 56 4YY -0.00664 0.00595 -0.00008 -0.00007 0.00001 57 4ZZ -0.00621 0.00588 -0.00002 -0.00004 -0.00006 58 4XY 0.00008 -0.00004 0.00014 0.00013 -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 0.70200 0.70227 0.01258 -0.01217 0.00105 62 2S 0.03513 0.03600 0.00098 -0.00073 0.00000 63 2PX -0.00004 -0.00007 0.00012 -0.00017 -0.00004 64 2PY 0.00010 0.00001 0.00008 -0.00001 -0.00002 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.01056 -0.02151 -0.00591 0.00227 -0.00042 67 3PX -0.00079 -0.00266 -0.00273 0.00132 -0.00026 68 3PY -0.00124 0.00282 0.00113 0.00011 0.00008 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00638 -0.00611 0.00018 -0.00016 0.00002 71 4YY -0.00664 -0.00595 0.00008 -0.00007 0.00001 72 4ZZ -0.00621 -0.00588 0.00002 -0.00004 -0.00006 73 4XY -0.00008 -0.00004 0.00014 -0.00013 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 0.01202 0.01232 -0.69828 0.69810 -0.07512 77 2S 0.00037 0.00019 -0.03494 0.03461 -0.00420 78 2PX 0.00015 0.00007 0.00014 -0.00008 -0.00021 79 2PY 0.00014 0.00006 0.00008 0.00001 0.00017 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00287 0.00740 0.01373 -0.01000 0.00466 82 3PX -0.00193 -0.00215 0.00005 0.00000 0.00116 83 3PY -0.00124 -0.00377 -0.00375 0.00134 -0.00160 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00040 -0.00040 0.00643 -0.00642 0.00051 86 4YY -0.00024 -0.00024 0.00636 -0.00642 0.00050 87 4ZZ -0.00029 -0.00030 0.00660 -0.00675 0.00059 88 4XY -0.00011 -0.00010 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 -0.00002 -0.00010 -0.00006 -0.00001 -0.00037 92 2S 0.00010 -0.00072 -0.00085 0.00047 0.00109 93 3PX -0.00003 0.00000 0.00005 -0.00005 0.00012 94 3PY -0.00002 -0.00003 0.00000 -0.00004 0.00010 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00002 0.00010 0.00006 -0.00001 -0.00037 97 2S 0.00010 0.00072 0.00085 0.00047 0.00109 98 3PX -0.00003 0.00000 -0.00005 -0.00005 0.00012 99 3PY 0.00002 -0.00003 0.00000 0.00004 -0.00010 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00004 -0.00003 -0.00042 -0.00034 0.00007 102 2S 0.00043 -0.00072 0.00045 0.00110 0.00025 103 3PX 0.00005 -0.00008 0.00002 0.00003 0.00001 104 3PY 0.00004 0.00000 -0.00018 -0.00017 0.00010 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00013 -0.00022 -0.00017 -0.00005 0.00002 107 2S 0.00188 -0.00188 0.00050 0.00028 -0.00003 108 3PX -0.00005 0.00001 0.00001 0.00005 0.00000 109 3PY -0.00004 0.00001 -0.00005 -0.00003 0.00001 110 3PZ -0.00013 0.00021 0.00008 0.00006 0.00001 111 11 H 1S -0.00013 0.00022 0.00017 -0.00005 0.00002 112 2S 0.00188 0.00188 -0.00050 0.00028 -0.00003 113 3PX -0.00005 -0.00001 -0.00001 0.00005 0.00000 114 3PY 0.00004 0.00001 -0.00005 0.00003 -0.00001 115 3PZ -0.00013 -0.00021 -0.00008 0.00006 0.00001 116 12 H 1S -0.00004 0.00003 0.00042 -0.00034 0.00007 117 2S 0.00043 0.00072 -0.00045 0.00110 0.00025 118 3PX 0.00005 0.00008 -0.00002 0.00003 0.00001 119 3PY -0.00004 0.00000 -0.00018 0.00017 -0.00010 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S -0.00013 0.00022 0.00017 -0.00005 0.00002 122 2S 0.00188 0.00188 -0.00050 0.00028 -0.00003 123 3PX -0.00005 -0.00001 -0.00001 0.00005 0.00000 124 3PY 0.00003 0.00001 -0.00005 0.00003 -0.00001 125 3PZ 0.00013 0.00021 0.00008 -0.00006 -0.00001 126 14 H 1S -0.00013 -0.00022 -0.00017 -0.00005 0.00002 127 2S 0.00188 -0.00188 0.00050 0.00028 -0.00003 128 3PX -0.00005 0.00001 0.00001 0.00005 0.00000 129 3PY -0.00004 0.00001 -0.00005 -0.00003 0.00001 130 3PZ 0.00013 -0.00021 -0.00008 -0.00006 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -10.17645 -0.82583 -0.73643 -0.73530 -0.61671 1 1 C 1S -0.69874 -0.09602 0.07141 0.10460 -0.08089 2 2S -0.03528 0.18356 -0.14163 -0.20409 0.16388 3 2PX 0.00011 -0.05484 0.06391 0.00270 -0.01649 4 2PY 0.00026 -0.02053 -0.08254 0.03826 0.09937 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 3S 0.01863 0.11854 -0.08969 -0.14577 0.12441 7 3PX -0.00479 -0.00598 -0.00853 -0.00491 0.01909 8 3PY -0.00348 -0.00429 -0.01847 0.00835 0.02419 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00613 0.00045 -0.00447 0.00485 0.00020 11 4YY 0.00604 0.00260 0.00773 -0.00454 -0.00812 12 4ZZ 0.00652 -0.01058 0.00661 0.01077 -0.00680 13 4XY 0.00008 -0.00200 0.00648 0.00107 -0.00216 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 0.69875 -0.09602 -0.07142 0.10460 0.08089 17 2S 0.03528 0.18356 0.14163 -0.20409 -0.16388 18 2PX -0.00011 -0.05484 -0.06391 0.00270 0.01649 19 2PY 0.00026 0.02053 -0.08254 -0.03826 0.09937 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 21 3S -0.01863 0.11854 0.08969 -0.14577 -0.12441 22 3PX 0.00479 -0.00598 0.00853 -0.00491 -0.01909 23 3PY -0.00348 0.00429 -0.01847 -0.00835 0.02419 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00613 0.00045 0.00447 0.00485 -0.00020 26 4YY -0.00604 0.00260 -0.00773 -0.00454 0.00812 27 4ZZ -0.00652 -0.01058 -0.00661 0.01077 0.00680 28 4XY 0.00008 0.00200 0.00648 -0.00107 -0.00216 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 -0.06961 -0.09411 -0.12640 0.01457 0.01796 32 2S -0.00401 0.17983 0.24594 -0.02817 -0.03549 33 2PX -0.00014 0.01092 0.01659 -0.11161 -0.17735 34 2PY -0.00014 0.05391 0.02120 -0.01378 -0.01058 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 3S 0.00905 0.11384 0.19280 -0.02383 -0.04118 37 3PX 0.00108 -0.00230 -0.00208 -0.01840 -0.04260 38 3PY 0.00399 0.00450 0.00335 -0.00516 -0.00469 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00033 0.00363 0.00333 0.00260 0.00291 41 4YY 0.00036 -0.00113 -0.00464 -0.00015 0.00003 42 4ZZ 0.00052 -0.01016 -0.01257 0.00166 0.00166 43 4XY -0.00004 0.00105 0.00125 -0.00968 -0.00849 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 0.00073 -0.08749 -0.06583 -0.11198 -0.10052 47 2S 0.00032 0.16484 0.12746 0.21779 0.20439 48 2PX -0.00006 0.03752 0.04433 -0.02342 -0.01940 49 2PY 0.00003 0.01825 -0.06407 0.03800 -0.10151 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 51 3S -0.00403 0.12485 0.10753 0.18268 0.19231 52 3PX -0.00149 0.00736 0.00662 -0.00666 -0.00924 53 3PY -0.00105 0.00410 -0.01235 0.00680 -0.03437 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 55 4XX 0.00009 0.00046 0.00476 -0.00808 -0.00322 56 4YY 0.00005 0.00101 -0.00738 0.00300 -0.01145 57 4ZZ 0.00005 -0.00735 -0.00381 -0.00575 -0.00062 58 4XY -0.00001 -0.00188 -0.00497 -0.00043 0.00046 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 -0.00073 -0.08749 0.06583 -0.11198 0.10052 62 2S -0.00032 0.16484 -0.12746 0.21779 -0.20439 63 2PX 0.00006 0.03752 -0.04433 -0.02342 0.01940 64 2PY 0.00003 -0.01825 -0.06407 -0.03800 -0.10151 65 2PZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 66 3S 0.00403 0.12485 -0.10753 0.18268 -0.19231 67 3PX 0.00149 0.00736 -0.00662 -0.00666 0.00924 68 3PY -0.00105 -0.00410 -0.01235 -0.00680 -0.03437 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 70 4XX -0.00009 0.00046 -0.00476 -0.00808 0.00322 71 4YY -0.00005 0.00101 0.00738 0.00300 0.01145 72 4ZZ -0.00005 -0.00735 0.00381 -0.00575 0.00062 73 4XY -0.00001 0.00188 -0.00497 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0.68458 48 2PX 0.70446 49 2PY 0.68400 50 2PZ 0.71368 51 3S 0.58581 52 3PX 0.28668 53 3PY 0.25190 54 3PZ 0.31609 55 4XX -0.00662 56 4YY -0.00371 57 4ZZ -0.00986 58 4XY 0.00788 59 4XZ 0.00951 60 4YZ 0.00632 61 5 C 1S 1.99220 62 2S 0.68458 63 2PX 0.70446 64 2PY 0.68400 65 2PZ 0.71368 66 3S 0.58581 67 3PX 0.28668 68 3PY 0.25190 69 3PZ 0.31609 70 4XX -0.00662 71 4YY -0.00371 72 4ZZ -0.00986 73 4XY 0.00788 74 4XZ 0.00951 75 4YZ 0.00632 76 6 C 1S 1.99192 77 2S 0.70956 78 2PX 0.74731 79 2PY 0.73511 80 2PZ 0.56307 81 3S 0.52504 82 3PX 0.16987 83 3PY 0.21664 84 3PZ 0.42323 85 4XX 0.00124 86 4YY 0.00067 87 4ZZ -0.02449 88 4XY 0.00971 89 4XZ 0.00715 90 4YZ 0.00164 91 7 H 1S 0.53880 92 2S 0.37188 93 3PX 0.00670 94 3PY 0.00336 95 3PZ 0.00283 96 8 H 1S 0.53880 97 2S 0.37188 98 3PX 0.00670 99 3PY 0.00336 100 3PZ 0.00283 101 9 H 1S 0.53772 102 2S 0.36978 103 3PX 0.00201 104 3PY 0.00801 105 3PZ 0.00284 106 10 H 1S 0.53289 107 2S 0.34538 108 3PX 0.00370 109 3PY 0.00273 110 3PZ 0.00554 111 11 H 1S 0.53289 112 2S 0.34539 113 3PX 0.00370 114 3PY 0.00274 115 3PZ 0.00553 116 12 H 1S 0.53772 117 2S 0.36978 118 3PX 0.00201 119 3PY 0.00801 120 3PZ 0.00284 121 13 H 1S 0.53289 122 2S 0.34538 123 3PX 0.00370 124 3PY 0.00273 125 3PZ 0.00554 126 14 H 1S 0.53289 127 2S 0.34539 128 3PX 0.00370 129 3PY 0.00274 130 3PZ 0.00554 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.782298 0.422098 -0.035831 -0.029586 -0.030723 0.670025 2 C 0.422098 4.782298 0.670025 -0.030723 -0.029586 -0.035831 3 C -0.035831 0.670025 4.868824 0.371617 -0.028247 -0.030232 4 C -0.029586 -0.030723 0.371617 4.947507 0.344524 -0.028247 5 C -0.030723 -0.029586 -0.028247 0.344524 4.947507 0.371617 6 C 0.670025 -0.035831 -0.030232 -0.028247 0.371617 4.868824 7 H 0.371966 -0.047232 0.006253 -0.000063 0.006529 -0.049069 8 H -0.047232 0.371966 -0.049069 0.006529 -0.000063 0.006253 9 H 0.005642 -0.034015 0.369580 -0.052674 0.004223 0.000125 10 H 0.001369 -0.001197 -0.034481 0.376058 -0.031151 0.001786 11 H -0.001192 0.001368 0.001788 -0.031150 0.376058 -0.034476 12 H -0.034015 0.005642 0.000125 0.004223 -0.052674 0.369580 13 H -0.001197 0.001369 0.001786 -0.031152 0.376058 -0.034481 14 H 0.001368 -0.001192 -0.034476 0.376058 -0.031150 0.001788 7 8 9 10 11 12 1 C 0.371966 -0.047232 0.005642 0.001369 -0.001192 -0.034015 2 C -0.047232 0.371966 -0.034015 -0.001197 0.001368 0.005642 3 C 0.006253 -0.049069 0.369580 -0.034481 0.001788 0.000125 4 C -0.000063 0.006529 -0.052674 0.376058 -0.031150 0.004223 5 C 0.006529 -0.000063 0.004223 -0.031151 0.376058 -0.052674 6 C -0.049069 0.006253 0.000125 0.001786 -0.034476 0.369580 7 H 0.651608 -0.006367 -0.000164 0.000012 -0.000182 -0.009556 8 H -0.006367 0.651608 -0.009556 -0.000182 0.000012 -0.000164 9 H -0.000164 -0.009556 0.639442 -0.000990 -0.000131 0.000008 10 H 0.000012 -0.000182 -0.000990 0.629605 -0.013167 -0.000131 11 H -0.000182 0.000012 -0.000131 -0.013167 0.629605 -0.000994 12 H -0.009556 -0.000164 0.000008 -0.000131 -0.000994 0.639442 13 H -0.000182 0.000012 -0.000131 0.004733 -0.042019 -0.000990 14 H 0.000012 -0.000182 -0.000994 -0.042019 0.004731 -0.000131 13 14 1 C -0.001197 0.001368 2 C 0.001369 -0.001192 3 C 0.001786 -0.034476 4 C -0.031152 0.376058 5 C 0.376058 -0.031150 6 C -0.034481 0.001788 7 H -0.000182 0.000012 8 H 0.000012 -0.000182 9 H -0.000131 -0.000994 10 H 0.004733 -0.042019 11 H -0.042019 0.004731 12 H -0.000990 -0.000131 13 H 0.629605 -0.013167 14 H -0.013167 0.629605 Mulliken charges: 1 1 C -0.074990 2 C -0.074990 3 C -0.077663 4 C -0.222923 5 C -0.222923 6 C -0.077663 7 H 0.076436 8 H 0.076436 9 H 0.079635 10 H 0.109756 11 H 0.109749 12 H 0.079635 13 H 0.109756 14 H 0.109750 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001446 2 C 0.001446 3 C 0.001972 4 C -0.003418 5 C -0.003418 6 C 0.001972 APT charges: 1 1 C 0.004961 2 C 0.004961 3 C -0.012732 4 C 0.082683 5 C 0.082683 6 C -0.012732 7 H 0.001433 8 H 0.001433 9 H -0.008145 10 H -0.034103 11 H -0.034097 12 H -0.008145 13 H -0.034103 14 H -0.034097 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006394 2 C 0.006394 3 C -0.020877 4 C 0.014483 5 C 0.014483 6 C -0.020877 Electronic spatial extent (au): = 519.6967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5668 Y= 0.0000 Z= 0.0000 Tot= 0.5668 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1433 YY= -34.5293 ZZ= -38.5227 XY= 0.0000 XZ= -0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5884 YY= 1.2025 ZZ= -2.7909 XY= 0.0000 XZ= -0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8051 YYY= 0.0000 ZZZ= 0.0002 XYY= -0.1356 XXY= 0.0000 XXZ= -0.0002 XZZ= -3.7303 YZZ= 0.0000 YYZ= -0.0001 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6156 YYYY= -308.0266 ZZZZ= -53.2108 XXXY= 0.0000 XXXZ= 0.0020 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.0021 ZZZY= 0.0033 XXYY= -106.6081 XXZZ= -64.2774 YYZZ= -67.1456 XXYZ= -0.0009 YYXZ= 0.0006 ZZXY= 0.0000 N-N= 2.171521986630D+02 E-N=-9.741395521350D+02 KE= 2.310855649904D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187689 15.882719 2 O -10.187517 15.889666 3 O -10.180721 15.880682 4 O -10.180717 15.879419 5 O -10.176772 15.878282 6 O -10.176454 15.886353 7 O -0.825835 1.432085 8 O -0.736431 1.566397 9 O -0.735303 1.473430 10 O -0.616709 1.439211 11 O -0.582827 1.403301 12 O -0.497031 0.932514 13 O -0.467280 1.325597 14 O -0.449082 0.881878 15 O -0.418792 1.384131 16 O -0.406769 1.215581 17 O -0.381014 1.212262 18 O -0.361478 1.030435 19 O -0.326767 1.386319 20 O -0.316500 1.350741 21 O -0.302277 1.013378 22 O -0.201395 1.198402 23 V -0.015911 1.256271 24 V 0.091649 0.894472 25 V 0.106530 1.479717 26 V 0.127385 0.907115 27 V 0.132408 0.879349 28 V 0.146892 0.969319 29 V 0.165859 1.359788 30 V 0.169280 1.343384 31 V 0.197043 1.194154 32 V 0.230495 1.055127 33 V 0.234349 1.399639 34 V 0.251375 1.363540 35 V 0.271058 1.718323 36 V 0.342345 1.420440 37 V 0.449649 2.139742 38 V 0.480895 1.517314 39 V 0.517382 1.868802 40 V 0.532251 1.925463 41 V 0.539762 1.799422 42 V 0.583607 2.116924 43 V 0.593016 1.997133 44 V 0.612150 2.084841 45 V 0.625545 1.817703 46 V 0.635608 2.076472 47 V 0.640300 2.390352 48 V 0.661849 2.233544 49 V 0.684189 2.442603 50 V 0.690581 1.918675 51 V 0.706250 2.285563 52 V 0.763339 2.530930 53 V 0.832025 2.614037 54 V 0.832702 2.403409 55 V 0.838381 2.466548 56 V 0.861066 2.504764 57 V 0.861473 2.538157 58 V 0.900903 2.415208 59 V 0.908714 2.402399 60 V 0.914699 2.447771 61 V 0.918820 1.947383 62 V 0.932555 2.536283 63 V 0.968590 2.578207 64 V 1.068133 2.232230 65 V 1.116282 2.226181 66 V 1.181354 2.299438 67 V 1.210975 2.224126 68 V 1.236828 2.321059 69 V 1.318585 2.354829 70 V 1.368273 2.444770 71 V 1.414876 2.490161 72 V 1.424717 2.528709 73 V 1.470401 2.491814 74 V 1.612891 2.723151 75 V 1.652829 2.635488 76 V 1.689371 3.013048 77 V 1.791903 2.899018 78 V 1.819574 3.079514 79 V 1.832246 2.845342 80 V 1.834158 2.829756 81 V 1.847631 3.104712 82 V 1.849161 3.097997 83 V 1.944469 3.284595 84 V 1.951251 3.269915 85 V 1.997459 2.979055 86 V 2.021178 3.167669 87 V 2.029728 3.383346 88 V 2.114519 3.365077 89 V 2.165347 3.191355 90 V 2.214314 3.379184 91 V 2.226631 3.074864 92 V 2.255257 3.462661 93 V 2.287063 3.495339 94 V 2.347535 3.240202 95 V 2.355166 3.697396 96 V 2.387928 3.275325 97 V 2.388833 3.567502 98 V 2.457065 3.404113 99 V 2.466474 3.481045 100 V 2.480895 3.827590 101 V 2.499116 3.648423 102 V 2.534151 3.859100 103 V 2.538617 3.614221 104 V 2.554459 3.859506 105 V 2.588368 3.688147 106 V 2.612723 3.606517 107 V 2.666876 3.765517 108 V 2.720982 3.754798 109 V 2.723192 4.233165 110 V 2.774178 3.704404 111 V 2.817312 4.122344 112 V 2.869594 4.026926 113 V 2.933249 4.221671 114 V 3.002945 4.417422 115 V 3.102780 4.572056 116 V 3.230936 4.956691 117 V 3.252135 4.859583 118 V 3.293693 4.799844 119 V 3.305089 4.931368 120 V 3.354111 5.026138 121 V 3.393915 4.974353 122 V 3.467422 5.325575 123 V 3.522517 5.136151 124 V 3.783282 5.671329 125 V 4.129735 10.063718 126 V 4.232527 10.118479 127 V 4.292592 9.913654 128 V 4.479180 10.033193 129 V 4.542435 10.072156 130 V 4.822390 10.478318 Total kinetic energy from orbitals= 2.310855649904D+02 Exact polarizability: 70.564 0.000 70.808 0.000 -0.001 33.529 Approx polarizability: 107.062 0.000 106.704 -0.001 -0.002 49.514 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 --- -154.1933 -9.0700 -3.5300 -0.0008 -0.0003 0.0004 Low frequencies --- 1.2460 291.7809 478.7140 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4613957 1.0509613 3.7313606 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 -- -154.1923 291.7809 478.7140 Red. masses -- 1.6700 2.2969 2.1356 Frc consts -- 0.0234 0.1152 0.2883 IR Inten -- 0.0000 0.1191 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 -0.19 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 -0.19 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 -- 523.7691 583.7238 652.8980 Red. masses -- 5.6839 6.4574 1.0744 Frc consts -- 0.9187 1.2964 0.2698 IR Inten -- 2.8463 0.3450 52.4064 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 0.03 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 0.03 7 1 -0.30 -0.04 0.00 0.07 0.26 0.00 0.00 0.00 -0.41 8 1 0.30 -0.04 0.00 0.07 -0.26 0.00 0.00 0.00 -0.41 9 1 -0.17 -0.06 0.00 -0.07 0.38 0.00 0.00 0.00 -0.46 10 1 0.24 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 -- 785.0342 828.9814 835.0536 Red. masses -- 1.4800 4.2690 1.3553 Frc consts -- 0.5374 1.7285 0.5568 IR Inten -- 0.0000 0.9215 4.8481 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 0.23 0.22 0.00 0.00 0.00 0.09 5 6 0.00 0.00 0.04 0.23 -0.22 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 0.05 0.00 0.00 0.00 0.26 8 1 0.00 0.00 0.27 -0.16 -0.05 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 -0.12 0.00 0.03 0.20 0.22 0.02 0.21 0.34 -0.19 11 1 0.12 0.00 -0.03 0.20 -0.22 0.02 0.21 -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 -0.12 0.00 -0.03 0.20 -0.22 -0.02 -0.21 0.34 -0.19 14 1 0.12 0.00 0.03 0.20 0.22 -0.02 -0.21 -0.34 -0.19 10 11 12 A A A Frequencies -- 917.7324 962.6776 970.3356 Red. masses -- 2.2269 2.9052 6.0976 Frc consts -- 1.1050 1.5863 3.3826 IR Inten -- 10.9637 0.7040 4.5318 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 0.38 0.00 0.31 0.08 0.00 8 1 -0.16 -0.25 0.00 0.05 -0.38 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 0.26 -0.27 0.01 -0.08 0.14 0.01 0.19 0.10 0.03 11 1 -0.26 -0.27 -0.01 -0.08 -0.14 0.01 -0.19 0.10 -0.03 12 1 0.24 0.15 0.00 -0.45 0.12 0.00 -0.09 -0.24 0.00 13 1 -0.26 -0.27 0.01 -0.08 -0.14 -0.01 -0.19 0.10 0.03 14 1 0.26 -0.27 -0.01 -0.08 0.14 -0.01 0.19 0.10 -0.03 13 14 15 A A A Frequencies -- 984.4203 996.9930 1033.3082 Red. masses -- 1.2397 1.2137 1.9579 Frc consts -- 0.7078 0.7108 1.2317 IR Inten -- 0.3668 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 -0.04 0.00 0.00 0.17 5 6 0.00 0.00 0.00 0.00 0.00 0.04 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 -0.06 8 1 0.00 0.00 0.52 0.00 0.00 -0.57 0.00 0.00 0.06 9 1 0.00 0.00 -0.46 0.00 0.00 0.38 0.00 0.00 0.29 10 1 0.02 -0.04 0.01 -0.09 0.00 0.02 0.40 0.10 -0.14 11 1 0.02 0.04 0.01 0.09 0.00 -0.02 -0.40 0.10 0.14 12 1 0.00 0.00 -0.46 0.00 0.00 -0.38 0.00 0.00 -0.29 13 1 -0.02 -0.04 0.01 -0.09 0.00 -0.02 0.40 -0.10 0.14 14 1 -0.02 0.04 0.01 0.09 0.00 0.02 -0.40 -0.10 -0.14 16 17 18 A A A Frequencies -- 1092.0140 1199.4022 1215.7203 Red. masses -- 1.9326 1.0172 1.0905 Frc consts -- 1.3578 0.8621 0.9496 IR Inten -- 2.3976 0.5009 0.0303 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 -0.41 0.00 -0.22 0.39 0.00 -0.21 0.38 0.00 8 1 0.20 0.41 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 -0.17 0.29 0.01 -0.11 0.19 0.00 0.02 -0.08 0.00 11 1 -0.17 -0.30 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 -0.17 -0.29 -0.01 -0.11 -0.19 0.00 -0.02 -0.08 0.00 14 1 -0.17 0.30 -0.01 -0.11 0.19 0.00 0.02 -0.07 0.00 19 20 21 A A A Frequencies -- 1229.8154 1291.6656 1358.7902 Red. masses -- 1.1097 1.0811 1.6523 Frc consts -- 0.9889 1.0627 1.7974 IR Inten -- 2.4105 0.0000 0.0053 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 -0.07 0.14 0.00 5 6 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.07 -0.14 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 0.17 -0.04 0.00 10 1 -0.31 0.38 0.00 -0.18 0.46 -0.02 0.28 -0.34 -0.02 11 1 -0.31 -0.38 0.00 0.18 0.46 0.02 0.28 0.34 -0.02 12 1 0.00 0.00 -0.07 0.00 0.00 0.02 0.17 0.04 0.00 13 1 0.31 0.38 0.00 -0.18 -0.46 0.02 0.28 0.34 0.02 14 1 0.31 -0.38 0.00 0.18 -0.46 -0.02 0.28 -0.34 0.02 22 23 24 A A A Frequencies -- 1366.7695 1407.9439 1454.4344 Red. masses -- 1.3231 1.5757 1.6610 Frc consts -- 1.4562 1.8403 2.0702 IR Inten -- 1.2221 0.8371 0.0170 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 -0.01 0.07 0.00 0.00 -0.14 0.00 2 6 -0.02 -0.04 0.00 0.01 0.07 0.00 0.00 0.14 0.00 3 6 -0.04 -0.01 0.00 0.09 -0.04 0.00 0.10 -0.04 0.00 4 6 -0.07 0.08 0.00 -0.09 0.05 0.00 -0.01 -0.01 0.00 5 6 0.07 0.08 0.00 0.09 0.05 0.00 -0.01 0.01 0.00 6 6 0.04 -0.01 0.00 -0.09 -0.04 0.00 0.10 0.04 0.00 7 1 -0.13 0.25 0.00 0.25 -0.42 0.00 -0.28 0.35 0.00 8 1 0.13 0.25 0.00 -0.25 -0.42 0.00 -0.28 -0.35 0.00 9 1 0.33 -0.01 0.00 -0.33 -0.06 0.00 -0.50 -0.04 0.00 10 1 0.22 -0.32 -0.02 0.16 -0.19 -0.06 -0.10 0.04 0.03 11 1 -0.22 -0.32 0.02 -0.16 -0.19 0.06 -0.10 -0.04 0.03 12 1 -0.33 -0.01 0.00 0.33 -0.06 0.00 -0.50 0.04 0.00 13 1 -0.22 -0.32 -0.02 -0.16 -0.19 -0.06 -0.10 -0.04 -0.03 14 1 0.22 -0.32 0.02 0.16 -0.19 0.06 -0.10 0.04 -0.03 25 26 27 A A A Frequencies -- 1485.4065 1508.6584 1684.6845 Red. masses -- 1.0776 1.0974 6.9196 Frc consts -- 1.4009 1.4716 11.5709 IR Inten -- 0.5029 4.2710 4.2657 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 -0.25 0.27 0.00 2 6 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.25 -0.27 0.00 3 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.33 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 0.00 0.00 0.33 -0.16 0.00 7 1 -0.02 0.06 0.00 0.01 -0.01 0.00 -0.06 -0.16 0.00 8 1 0.02 0.06 0.00 0.01 0.01 0.00 -0.06 0.16 0.00 9 1 0.00 0.01 0.00 0.06 0.00 0.00 -0.24 0.18 0.00 10 1 0.30 0.24 -0.31 -0.30 -0.24 0.32 -0.21 0.09 0.07 11 1 -0.30 0.24 0.31 -0.30 0.24 0.32 -0.21 -0.09 0.07 12 1 0.00 0.01 0.00 0.06 0.00 0.00 -0.24 -0.18 0.00 13 1 -0.30 0.24 -0.31 -0.30 0.24 -0.32 -0.21 -0.09 -0.07 14 1 0.30 0.24 0.31 -0.30 -0.24 -0.32 -0.21 0.09 -0.07 28 29 30 A A A Frequencies -- 1740.0937 3010.6156 3023.6148 Red. masses -- 5.5547 1.0608 1.1033 Frc consts -- 9.9097 5.6650 5.9427 IR Inten -- 1.0959 29.9084 0.0031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.27 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.30 -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 0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -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 -- 3025.9626 3049.4653 3159.2480 Red. masses -- 1.0610 1.1016 1.0838 Frc consts -- 5.7238 6.0357 6.3736 IR Inten -- 50.6450 50.1252 5.1685 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 0.20 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 0.20 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 0.17 -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 -0.40 0.26 -0.16 -0.39 0.01 0.00 -0.01 14 1 0.24 0.16 -0.41 0.26 0.17 -0.39 -0.01 0.00 0.01 34 35 36 A A A Frequencies -- 3163.3921 3181.2854 3193.5650 Red. masses -- 1.0861 1.0959 1.0982 Frc consts -- 6.4038 6.5347 6.5988 IR Inten -- 2.6617 54.0701 25.3491 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 -- 360.42350 363.87312 702.55138 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) 0.24031 0.23803 0.12328 Rotational constants (GHZ): 5.00728 4.95981 2.56884 1 imaginary frequencies ignored. Zero-point vibrational energy 321125.4 (Joules/Mol) 76.75080 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 419.81 688.76 753.59 839.85 939.37 (Kelvin) 1129.49 1192.72 1201.45 1320.41 1385.08 1396.09 1416.36 1434.45 1486.70 1571.16 1725.67 1749.15 1769.43 1858.42 1954.99 1966.47 2025.71 2092.60 2137.17 2170.62 2423.88 2503.60 4331.60 4350.30 4353.68 4387.49 4545.45 4551.41 4577.15 4594.82 Zero-point correction= 0.122310 (Hartree/Particle) Thermal correction to Energy= 0.126917 Thermal correction to Enthalpy= 0.127862 Thermal correction to Gibbs Free Energy= 0.094495 Sum of electronic and zero-point Energies= -233.305618 Sum of electronic and thermal Energies= -233.301011 Sum of electronic and thermal Enthalpies= -233.300067 Sum of electronic and thermal Free Energies= -233.333434 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.642 18.112 70.226 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 26.024 Vibrational 77.864 12.150 5.146 Vibration 1 0.687 1.689 1.464 Vibration 2 0.835 1.297 0.714 Vibration 3 0.879 1.197 0.601 Vibration 4 0.941 1.067 0.479 Q Log10(Q) Ln(Q) Total Bot 0.343098D-43 -43.464582 -100.080899 Total V=0 0.622417D+13 12.794081 29.459461 Vib (Bot) 0.112138D-55 -55.950249 -128.830209 Vib (Bot) 1 0.654763D+00 -0.183916 -0.423482 Vib (Bot) 2 0.349752D+00 -0.456240 -1.050532 Vib (Bot) 3 0.307111D+00 -0.512704 -1.180545 Vib (Bot) 4 0.260078D+00 -0.584897 -1.346775 Vib (V=0) 0.203430D+01 0.308414 0.710151 Vib (V=0) 1 0.132384D+01 0.121836 0.280537 Vib (V=0) 2 0.111019D+01 0.045395 0.104527 Vib (V=0) 3 0.108679D+01 0.036144 0.083224 Vib (V=0) 4 0.106360D+01 0.026777 0.061656 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.108659D+06 5.036067 11.595973 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092485 -0.000173696 0.000000527 2 6 0.000092482 0.000173709 -0.000000758 3 6 -0.000138301 0.000007811 0.000000529 4 6 0.000113586 -0.000135544 0.000000006 5 6 0.000113544 0.000135527 0.000000364 6 6 -0.000138251 -0.000007806 -0.000000587 7 1 -0.000021796 0.000034023 -0.000000214 8 1 -0.000021790 -0.000034024 0.000000162 9 1 0.000000138 -0.000013079 0.000000662 10 1 -0.000022485 -0.000011384 -0.000009775 11 1 -0.000023542 0.000011452 -0.000008362 12 1 0.000000134 0.000013076 -0.000000318 13 1 -0.000022570 0.000011520 0.000009585 14 1 -0.000023634 -0.000011585 0.000008178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173709 RMS 0.000066357 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112711 RMS 0.000028920 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 0.00699 0.01136 0.01748 0.01761 Eigenvalues --- 0.02543 0.02564 0.03666 0.04102 0.04277 Eigenvalues --- 0.04709 0.08120 0.08326 0.10292 0.11058 Eigenvalues --- 0.11087 0.11215 0.12426 0.12428 0.17566 Eigenvalues --- 0.17734 0.20875 0.25640 0.26836 0.29081 Eigenvalues --- 0.31802 0.32271 0.33084 0.33396 0.33691 Eigenvalues --- 0.35522 0.35523 0.35830 0.35855 0.58007 Eigenvalues --- 0.58694 Eigenvalue 1 is -1.44D-03 should be greater than 0.000000 Eigenvector: D24 D23 D27 D26 D22 1 -0.26703 -0.26702 -0.26702 -0.26702 -0.26420 D21 D20 D25 D19 D28 1 -0.26420 -0.26419 -0.26419 -0.26137 0.18963 Angle between quadratic step and forces= 50.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019943 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 2.77246 -0.00009 0.00000 -0.00037 -0.00037 2.77209 R2 2.53087 0.00009 0.00000 0.00020 0.00020 2.53107 R3 2.05382 0.00000 0.00000 -0.00001 -0.00001 2.05381 R4 2.53087 0.00009 0.00000 0.00020 0.00020 2.53107 R5 2.05382 0.00000 0.00000 -0.00001 -0.00001 2.05381 R6 2.85438 -0.00008 0.00000 -0.00037 -0.00037 2.85401 R7 2.05601 0.00001 0.00000 0.00004 0.00004 2.05605 R8 2.94771 0.00011 0.00000 0.00052 0.00052 2.94823 R9 2.07595 0.00002 0.00000 0.00008 0.00008 2.07603 R10 2.07595 0.00002 0.00000 0.00007 0.00007 2.07602 R11 2.85438 -0.00008 0.00000 -0.00037 -0.00037 2.85401 R12 2.07595 0.00002 0.00000 0.00007 0.00007 2.07602 R13 2.07595 0.00002 0.00000 0.00008 0.00008 2.07603 R14 2.05601 0.00001 0.00000 0.00004 0.00004 2.05605 A1 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A2 2.06578 0.00004 0.00000 0.00043 0.00043 2.06622 A3 2.09962 -0.00004 0.00000 -0.00042 -0.00042 2.09920 A4 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A5 2.06578 0.00004 0.00000 0.00043 0.00043 2.06622 A6 2.09962 -0.00004 0.00000 -0.00042 -0.00042 2.09920 A7 2.14959 0.00001 0.00000 0.00010 0.00010 2.14969 A8 2.09960 -0.00001 0.00000 -0.00013 -0.00013 2.09947 A9 2.03399 -0.00001 0.00000 0.00003 0.00003 2.03402 A10 2.01581 -0.00001 0.00000 -0.00008 -0.00008 2.01573 A11 1.88960 0.00001 0.00000 0.00017 0.00017 1.88977 A12 1.88962 0.00001 0.00000 0.00018 0.00018 1.88980 A13 1.91687 0.00000 0.00000 -0.00004 -0.00004 1.91683 A14 1.91686 0.00000 0.00000 -0.00006 -0.00006 1.91680 A15 1.82519 -0.00001 0.00000 -0.00017 -0.00017 1.82502 A16 2.01581 -0.00001 0.00000 -0.00008 -0.00008 2.01573 A17 1.91686 0.00000 0.00000 -0.00006 -0.00006 1.91680 A18 1.91687 0.00000 0.00000 -0.00004 -0.00004 1.91683 A19 1.88962 0.00001 0.00000 0.00018 0.00018 1.88980 A20 1.88960 0.00001 0.00000 0.00017 0.00017 1.88977 A21 1.82519 -0.00001 0.00000 -0.00017 -0.00017 1.82502 A22 2.14959 0.00001 0.00000 0.00010 0.00010 2.14969 A23 2.09960 -0.00001 0.00000 -0.00013 -0.00013 2.09947 A24 2.03399 -0.00001 0.00000 0.00003 0.00003 2.03402 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 0.00008 0.00008 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 -0.00002 -0.00002 -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 2.15674 0.00000 0.00000 -0.00022 -0.00022 2.15652 D15 -2.15716 0.00000 0.00000 -0.00025 -0.00025 -2.15741 D16 3.14142 0.00000 0.00000 -0.00019 -0.00019 3.14123 D17 -0.98480 0.00000 0.00000 -0.00018 -0.00018 -0.98498 D18 0.98448 0.00000 0.00000 -0.00020 -0.00020 0.98427 D19 0.00031 0.00000 0.00000 0.00031 0.00031 0.00062 D20 2.14288 0.00000 0.00000 0.00044 0.00044 2.14332 D21 -2.14224 0.00000 0.00000 0.00018 0.00018 -2.14206 D22 -2.14224 0.00000 0.00000 0.00019 0.00019 -2.14206 D23 0.00032 0.00000 0.00000 0.00032 0.00032 0.00064 D24 1.99840 -0.00001 0.00000 0.00005 0.00005 1.99845 D25 2.14287 0.00000 0.00000 0.00045 0.00045 2.14332 D26 -1.99775 0.00001 0.00000 0.00058 0.00058 -1.99717 D27 0.00032 0.00000 0.00000 0.00032 0.00032 0.00064 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 -2.15719 0.00000 0.00000 -0.00022 -0.00022 -2.15741 D31 0.98445 0.00000 0.00000 -0.00018 -0.00018 0.98427 D32 2.15672 0.00000 0.00000 -0.00019 -0.00019 2.15652 D33 -0.98483 0.00000 0.00000 -0.00015 -0.00015 -0.98498 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000587 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-1.450653D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4671 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3393 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0868 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3393 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0868 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5105 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.088 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5599 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0985 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0985 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5105 -DE/DX = -0.0001 ! ! R12 R(5,11) 1.0985 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0985 -DE/DX = 0.0 ! ! R14 R(6,12) 1.088 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.3401 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.3608 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.2992 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3401 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.3608 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2992 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.1626 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.2982 -DE/DX = 0.0 ! ! A9 A(4,3,9) 116.5392 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.4973 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.2662 -DE/DX = 0.0 ! ! A12 A(3,4,14) 108.267 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.8287 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.8278 -DE/DX = 0.0 ! ! A15 A(10,4,14) 104.5756 -DE/DX = 0.0 ! ! A16 A(4,5,6) 115.4973 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.828 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.8285 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.2672 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.2661 -DE/DX = 0.0 ! ! A21 A(11,5,13) 104.5756 -DE/DX = 0.0 ! ! A22 A(1,6,5) 123.1626 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.2982 -DE/DX = 0.0 ! ! A24 A(5,6,12) 116.5392 -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) -179.9981 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0009 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0124 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 123.5722 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -123.5963 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 179.9904 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -56.4251 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 56.4065 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0178 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 122.7777 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -122.7411 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -122.7415 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 0.0185 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 114.4997 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 122.7773 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -114.4627 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 0.0185 -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) -123.5978 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 56.405 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 123.5707 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -56.4265 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RB3LYP|6-31G(d,p)|C6H8|SH5214|07-M ar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Title Card Required||0,1|C,2.3796431548,2.3711242974,-0.0 000786635|C,2.3796745123,0.9040027241,0.0000324084|C,1.2358174651,0.20 7396696,0.000042016|C,-0.1275586386,0.8575797202,-0.0000724669|C,-0.12 75919376,2.4174402844,0.0000991448|C,1.2357563396,3.0676814765,-0.0000 659503|H,3.3360196211,2.8874153332,-0.0001623467|H,3.3360730281,0.3877 525436,0.0000859418|H,1.2556237216,-0.8804170702,0.0000885162|H,-0.686 6234986,0.4850267685,-0.8692411035|H,-0.6869538006,2.7901470218,-0.868 8091213|H,1.2555162065,4.1554960901,-0.0001296362|H,-0.6866348069,2.78 99653981,0.8692941156|H,-0.6868666267,0.4848529963,0.8688621458||Versi 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 07 15:20:17 2017.