Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7428. 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 28-Jan-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2 repeat\chyclohexadien e 631G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.27124 0.72793 0.08035 C 0.12097 1.419 0.04877 C 0.12095 -1.41901 -0.04877 C 1.27124 -0.72794 -0.08034 H 2.23561 1.20823 0.22617 H 0.08769 2.49972 0.15935 H 0.08766 -2.49972 -0.15939 H 2.2356 -1.20825 -0.22618 C -1.20214 -0.74787 0.18453 H -1.46223 -0.86622 1.25925 H -2.00142 -1.26624 -0.37989 C -1.20214 0.74788 -0.18453 H -2.0014 1.26626 0.3799 H -1.46223 0.86624 -1.25924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3423 estimate D2E/DX2 ! ! R2 R(1,4) 1.4647 estimate D2E/DX2 ! ! R3 R(1,5) 1.0872 estimate D2E/DX2 ! ! R4 R(2,6) 1.0869 estimate D2E/DX2 ! ! R5 R(2,12) 1.5018 estimate D2E/DX2 ! ! R6 R(3,4) 1.3423 estimate D2E/DX2 ! ! R7 R(3,7) 1.0869 estimate D2E/DX2 ! ! R8 R(3,9) 1.5018 estimate D2E/DX2 ! ! R9 R(4,8) 1.0872 estimate D2E/DX2 ! ! R10 R(9,10) 1.1121 estimate D2E/DX2 ! ! R11 R(9,11) 1.1073 estimate D2E/DX2 ! ! R12 R(9,12) 1.5406 estimate D2E/DX2 ! ! R13 R(12,13) 1.1073 estimate D2E/DX2 ! ! R14 R(12,14) 1.1121 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.6079 estimate D2E/DX2 ! ! A2 A(2,1,5) 122.4014 estimate D2E/DX2 ! ! A3 A(4,1,5) 116.9905 estimate D2E/DX2 ! ! A4 A(1,2,6) 122.3972 estimate D2E/DX2 ! ! A5 A(1,2,12) 121.9084 estimate D2E/DX2 ! ! A6 A(6,2,12) 115.6691 estimate D2E/DX2 ! ! A7 A(4,3,7) 122.3975 estimate D2E/DX2 ! ! A8 A(4,3,9) 121.9082 estimate D2E/DX2 ! ! A9 A(7,3,9) 115.669 estimate D2E/DX2 ! ! A10 A(1,4,3) 120.608 estimate D2E/DX2 ! ! A11 A(1,4,8) 116.9904 estimate D2E/DX2 ! ! A12 A(3,4,8) 122.4014 estimate D2E/DX2 ! ! A13 A(3,9,10) 107.9762 estimate D2E/DX2 ! ! A14 A(3,9,11) 110.3368 estimate D2E/DX2 ! ! A15 A(3,9,12) 113.3691 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.901 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.5627 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4143 estimate D2E/DX2 ! ! A19 A(2,12,9) 113.369 estimate D2E/DX2 ! ! A20 A(2,12,13) 110.3369 estimate D2E/DX2 ! ! A21 A(2,12,14) 107.9763 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.4144 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.5627 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.9006 estimate D2E/DX2 ! ! D1 D(4,1,2,6) -179.6551 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -1.5636 estimate D2E/DX2 ! ! D3 D(5,1,2,6) 0.4917 estimate D2E/DX2 ! ! D4 D(5,1,2,12) 178.5832 estimate D2E/DX2 ! ! D5 D(2,1,4,3) -10.649 estimate D2E/DX2 ! ! D6 D(2,1,4,8) 169.2105 estimate D2E/DX2 ! ! D7 D(5,1,4,3) 169.2119 estimate D2E/DX2 ! ! D8 D(5,1,4,8) -10.9286 estimate D2E/DX2 ! ! D9 D(1,2,12,9) 23.4029 estimate D2E/DX2 ! ! D10 D(1,2,12,13) 146.5184 estimate D2E/DX2 ! ! D11 D(1,2,12,14) -98.1765 estimate D2E/DX2 ! ! D12 D(6,2,12,9) -158.385 estimate D2E/DX2 ! ! D13 D(6,2,12,13) -35.2695 estimate D2E/DX2 ! ! D14 D(6,2,12,14) 80.0356 estimate D2E/DX2 ! ! D15 D(7,3,4,1) -179.6572 estimate D2E/DX2 ! ! D16 D(7,3,4,8) 0.491 estimate D2E/DX2 ! ! D17 D(9,3,4,1) -1.5648 estimate D2E/DX2 ! ! D18 D(9,3,4,8) 178.5834 estimate D2E/DX2 ! ! D19 D(4,3,9,10) -98.1752 estimate D2E/DX2 ! ! D20 D(4,3,9,11) 146.5195 estimate D2E/DX2 ! ! D21 D(4,3,9,12) 23.4041 estimate D2E/DX2 ! ! D22 D(7,3,9,10) 80.0378 estimate D2E/DX2 ! ! D23 D(7,3,9,11) -35.2676 estimate D2E/DX2 ! ! D24 D(7,3,9,12) -158.3829 estimate D2E/DX2 ! ! D25 D(3,9,12,2) -32.6301 estimate D2E/DX2 ! ! D26 D(3,9,12,13) -156.252 estimate D2E/DX2 ! ! D27 D(3,9,12,14) 88.0567 estimate D2E/DX2 ! ! D28 D(10,9,12,2) 88.0565 estimate D2E/DX2 ! ! D29 D(10,9,12,13) -35.5654 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -151.2567 estimate D2E/DX2 ! ! D31 D(11,9,12,2) -156.2519 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 80.1262 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -35.5651 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271242 0.727925 0.080350 2 6 0 0.120969 1.419003 0.048766 3 6 0 0.120954 -1.419005 -0.048773 4 6 0 1.271235 -0.727938 -0.080343 5 1 0 2.235610 1.208231 0.226171 6 1 0 0.087689 2.499720 0.159349 7 1 0 0.087656 -2.499717 -0.159389 8 1 0 2.235598 -1.208251 -0.226175 9 6 0 -1.202142 -0.747871 0.184533 10 1 0 -1.462227 -0.866220 1.259251 11 1 0 -2.001415 -1.266235 -0.379889 12 6 0 -1.202137 0.747883 -0.184529 13 1 0 -2.001402 1.266256 0.379898 14 1 0 -1.462234 0.866236 -1.259243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342280 0.000000 3 C 2.439087 2.839684 0.000000 4 C 1.464705 2.439085 1.342280 0.000000 5 H 1.087181 2.132511 3.383745 2.184656 0.000000 6 H 2.132205 1.086870 3.924389 3.446159 2.507184 7 H 3.446161 3.924386 1.086868 2.132207 4.302469 8 H 2.184655 3.383742 2.132512 1.087181 2.458455 9 C 2.882092 2.542518 1.501811 2.487599 3.955529 10 H 3.376827 3.032166 2.126725 3.047203 4.364012 11 H 3.859894 3.449458 2.153469 3.330125 4.943953 12 C 2.487602 1.501812 2.542519 2.882095 3.492664 13 H 3.330124 2.153471 3.449461 3.859894 4.240197 14 H 3.047217 2.126728 3.032169 3.376840 3.999683 6 7 8 9 10 6 H 0.000000 7 H 5.009587 0.000000 8 H 4.302463 2.507190 0.000000 9 C 3.494445 2.202459 3.492662 0.000000 10 H 3.865433 2.661389 3.999673 1.112056 0.000000 11 H 4.340225 2.436045 4.240197 1.107299 1.771303 12 C 2.202461 3.494439 3.955530 1.540612 2.181164 13 H 2.436058 4.340224 4.943954 2.175705 2.368845 14 H 2.661378 3.865421 4.364022 2.181164 3.056831 11 12 13 14 11 H 0.000000 12 C 2.175703 0.000000 13 H 2.644010 1.107300 0.000000 14 H 2.368842 1.112056 1.771299 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 1.271238 0.727931 0.080350 2 6 0 0.120962 1.419004 0.048766 3 6 0 0.120961 -1.419004 -0.048773 4 6 0 1.271238 -0.727932 -0.080343 5 1 0 2.235604 1.208242 0.226171 6 1 0 0.087677 2.499720 0.159349 7 1 0 0.087668 -2.499717 -0.159389 8 1 0 2.235604 -1.208240 -0.226175 9 6 0 -1.202138 -0.747877 0.184533 10 1 0 -1.462223 -0.866227 1.259251 11 1 0 -2.001409 -1.266245 -0.379889 12 6 0 -1.202141 0.747877 -0.184529 13 1 0 -2.001408 1.266246 0.379898 14 1 0 -1.462238 0.866229 -1.259243 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833176 5.0087407 2.6462749 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.402292549264 1.375590399089 0.151839623622 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 2.402292549264 1.375590399089 0.151839623622 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 2.402292549264 1.375590399089 0.151839623622 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.402292549264 1.375590399089 0.151839623622 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.228585300783 2.681528068671 0.092154513441 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 0.228585300783 2.681528068671 0.092154513441 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 0.228585300783 2.681528068671 0.092154513441 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.228585300783 2.681528068671 0.092154513441 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.228582828581 -2.681529814342 -0.092167483834 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 0.228582828581 -2.681529814342 -0.092167483834 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 0.228582828581 -2.681529814342 -0.092167483834 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.228582828581 -2.681529814342 -0.092167483834 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.402292594064 -1.375591957944 -0.151826137849 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 2.402292594064 -1.375591957944 -0.151826137849 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 2.402292594064 -1.375591957944 -0.151826137849 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.402292594064 -1.375591957944 -0.151826137849 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 4.224679581684 2.283245991058 0.427401378046 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 4.224679581684 2.283245991058 0.427401378046 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.165685362347 4.723786922392 0.301126098394 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.165685362347 4.723786922392 0.301126098394 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 0.165668580497 -4.723779826414 -0.301201429750 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 0.165668580497 -4.723779826414 -0.301201429750 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 4.224678935672 -2.283243194046 -0.427408679260 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 4.224678935672 -2.283243194046 -0.427408679260 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -2.271712377534 -1.413282418355 0.348716961325 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 C9 Shell 26 SP 3 bf 70 - 73 -2.271712377534 -1.413282418355 0.348716961325 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 C9 Shell 27 SP 1 bf 74 - 77 -2.271712377534 -1.413282418355 0.348716961325 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -2.271712377534 -1.413282418355 0.348716961325 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -2.763200719830 -1.636931987609 2.379639651407 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -2.763200719830 -1.636931987609 2.379639651407 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -3.782114727080 -2.392855702342 -0.717886042051 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -3.782114727080 -2.392855702342 -0.717886042051 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -2.271716565467 1.413283003826 -0.348709144730 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 C12 Shell 34 SP 3 bf 89 - 92 -2.271716565467 1.413283003826 -0.348709144730 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 C12 Shell 35 SP 1 bf 93 - 96 -2.271716565467 1.413283003826 -0.348709144730 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -2.271716565467 1.413283003826 -0.348709144730 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.782113248978 2.392858721719 0.717903307276 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.782113248978 2.392858721719 0.717903307276 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.763229742452 1.636935389564 -2.379624275908 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.763229742452 1.636935389564 -2.379624275908 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3737307882 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417419152 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18632 -10.18612 -10.18066 -10.18066 -10.17818 Alpha occ. eigenvalues -- -10.17786 -0.83033 -0.73572 -0.73537 -0.61221 Alpha occ. eigenvalues -- -0.58446 -0.50003 -0.47831 -0.44086 -0.41873 Alpha occ. eigenvalues -- -0.40869 -0.38387 -0.36357 -0.32908 -0.31184 Alpha occ. eigenvalues -- -0.30071 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08838 0.09756 0.13411 0.13700 Alpha virt. eigenvalues -- 0.14996 0.16856 0.17484 0.19443 0.21603 Alpha virt. eigenvalues -- 0.23696 0.26270 0.26641 0.34702 0.42528 Alpha virt. eigenvalues -- 0.48709 0.50167 0.52890 0.54721 0.58423 Alpha virt. eigenvalues -- 0.58822 0.60856 0.61081 0.63701 0.64830 Alpha virt. eigenvalues -- 0.65614 0.66085 0.71686 0.73290 0.76723 Alpha virt. eigenvalues -- 0.83292 0.85246 0.85693 0.86748 0.87676 Alpha virt. eigenvalues -- 0.90708 0.91016 0.93845 0.94476 0.96801 Alpha virt. eigenvalues -- 1.04678 1.06101 1.07639 1.16829 1.23546 Alpha virt. eigenvalues -- 1.34778 1.36547 1.41146 1.49503 1.51541 Alpha virt. eigenvalues -- 1.58314 1.62084 1.72414 1.75285 1.85142 Alpha virt. eigenvalues -- 1.87244 1.87528 1.93257 1.96228 2.00911 Alpha virt. eigenvalues -- 2.04285 2.06402 2.16609 2.19665 2.21809 Alpha virt. eigenvalues -- 2.23963 2.33845 2.36172 2.39490 2.51280 Alpha virt. eigenvalues -- 2.54003 2.56762 2.61868 2.67866 2.69148 Alpha virt. eigenvalues -- 2.74925 2.96036 3.20051 4.09490 4.16572 Alpha virt. eigenvalues -- 4.17129 4.36367 4.39081 4.62037 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18632 -10.18612 -10.18066 -10.18066 -10.17818 1 1 C 1S 0.00049 -0.00100 0.12137 -0.09966 0.69203 2 2S -0.00012 -0.00018 0.00553 -0.00459 0.03440 3 2PX 0.00011 0.00000 0.00025 -0.00023 -0.00010 4 2PY 0.00001 0.00004 -0.00005 0.00019 0.00007 5 2PZ 0.00000 -0.00005 0.00002 0.00000 0.00000 6 3S 0.00037 0.00280 0.00241 -0.00341 -0.00820 7 3PX -0.00013 -0.00131 -0.00167 0.00231 0.00130 8 3PY 0.00035 -0.00147 0.00025 -0.00018 -0.00070 9 3PZ 0.00001 -0.00014 -0.00019 0.00016 0.00010 10 4XX 0.00000 -0.00005 -0.00132 0.00111 -0.00650 11 4YY 0.00002 -0.00002 -0.00137 0.00112 -0.00680 12 4ZZ -0.00010 -0.00005 -0.00132 0.00106 -0.00676 13 4XY -0.00004 0.00001 0.00007 0.00000 -0.00007 14 4XZ 0.00001 -0.00002 0.00000 -0.00001 0.00004 15 4YZ 0.00001 -0.00001 0.00000 0.00001 -0.00002 16 2 C 1S 0.01567 -0.01658 0.71803 -0.66689 -0.11782 17 2S 0.00050 -0.00063 0.03570 -0.03326 -0.00634 18 2PX 0.00015 -0.00007 -0.00010 0.00013 -0.00021 19 2PY 0.00014 -0.00001 -0.00010 0.00012 0.00021 20 2PZ 0.00000 -0.00003 -0.00002 0.00004 0.00002 21 3S 0.00313 -0.00515 -0.01064 0.01097 0.00525 22 3PX -0.00192 0.00167 0.00010 -0.00006 0.00117 23 3PY -0.00124 0.00216 0.00166 -0.00199 -0.00155 24 3PZ -0.00025 0.00037 0.00030 -0.00020 -0.00010 25 4XX -0.00044 0.00041 -0.00662 0.00620 0.00090 26 4YY -0.00023 0.00027 -0.00673 0.00624 0.00098 27 4ZZ -0.00033 0.00025 -0.00693 0.00638 0.00100 28 4XY -0.00008 0.00011 -0.00012 0.00009 0.00002 29 4XZ -0.00002 0.00005 0.00001 -0.00003 -0.00001 30 4YZ -0.00004 -0.00004 0.00001 -0.00001 0.00000 31 3 C 1S 0.01564 0.01660 0.66470 0.72006 -0.11782 32 2S 0.00050 0.00063 0.03304 0.03590 -0.00634 33 2PX 0.00015 0.00007 -0.00009 -0.00013 -0.00021 34 2PY -0.00014 -0.00001 0.00009 0.00012 -0.00021 35 2PZ 0.00000 -0.00003 0.00002 0.00004 -0.00002 36 3S 0.00313 0.00516 -0.00976 -0.01176 0.00525 37 3PX -0.00192 -0.00167 0.00010 0.00007 0.00117 38 3PY 0.00123 0.00216 -0.00151 -0.00211 0.00155 39 3PZ 0.00025 0.00037 -0.00028 -0.00022 0.00010 40 4XX -0.00044 -0.00041 -0.00613 -0.00669 0.00090 41 4YY -0.00023 -0.00027 -0.00623 -0.00673 0.00098 42 4ZZ -0.00033 -0.00025 -0.00642 -0.00689 0.00100 43 4XY 0.00008 0.00011 0.00011 0.00010 -0.00002 44 4XZ 0.00002 0.00005 -0.00001 -0.00003 0.00001 45 4YZ -0.00004 0.00004 0.00001 0.00002 0.00000 46 4 C 1S 0.00049 0.00100 0.11337 0.10870 0.69196 47 2S -0.00012 0.00018 0.00516 0.00500 0.03439 48 2PX 0.00011 0.00000 0.00023 0.00025 -0.00010 49 2PY -0.00001 0.00004 0.00003 0.00019 -0.00007 50 2PZ 0.00000 -0.00005 -0.00002 0.00000 0.00000 51 3S 0.00038 -0.00280 0.00214 0.00359 -0.00820 52 3PX -0.00013 0.00131 -0.00149 -0.00243 0.00130 53 3PY -0.00034 -0.00148 -0.00024 -0.00020 0.00070 54 3PZ -0.00001 -0.00014 0.00018 0.00017 -0.00010 55 4XX 0.00000 0.00005 -0.00123 -0.00121 -0.00650 56 4YY 0.00002 0.00002 -0.00128 -0.00122 -0.00680 57 4ZZ -0.00010 0.00005 -0.00123 -0.00116 -0.00676 58 4XY 0.00004 0.00001 -0.00007 -0.00001 0.00007 59 4XZ -0.00001 -0.00002 0.00000 -0.00001 -0.00004 60 4YZ 0.00001 0.00001 0.00000 -0.00001 -0.00002 61 5 H 1S -0.00003 0.00007 -0.00006 0.00001 -0.00032 62 2S 0.00011 0.00040 0.00055 -0.00050 0.00115 63 6 H 1S -0.00008 0.00004 -0.00030 0.00028 0.00003 64 2S 0.00035 -0.00029 0.00110 -0.00093 0.00009 65 7 H 1S -0.00008 -0.00004 -0.00028 -0.00030 0.00003 66 2S 0.00035 0.00029 0.00102 0.00102 0.00009 67 8 H 1S -0.00003 -0.00007 -0.00006 -0.00002 -0.00032 68 2S 0.00011 -0.00040 0.00051 0.00054 0.00115 69 9 C 1S 0.70140 0.70263 -0.01506 -0.01731 0.00214 70 2S 0.03523 0.03581 -0.00096 -0.00097 0.00006 71 2PX 0.00006 0.00004 -0.00020 -0.00013 -0.00004 72 2PY -0.00004 0.00005 -0.00004 0.00012 0.00001 73 2PZ 0.00003 -0.00003 -0.00001 0.00012 -0.00002 74 3S -0.01078 -0.01912 0.00250 0.00376 -0.00062 75 3PX -0.00093 -0.00150 0.00146 0.00162 -0.00027 76 3PY 0.00118 -0.00224 -0.00008 -0.00016 -0.00001 77 3PZ -0.00016 0.00088 0.00018 -0.00072 0.00013 78 4XX -0.00642 -0.00621 -0.00008 -0.00008 0.00004 79 4YY -0.00662 -0.00604 -0.00003 -0.00003 0.00002 80 4ZZ -0.00634 -0.00614 0.00005 0.00012 -0.00004 81 4XY 0.00003 -0.00001 0.00014 0.00013 -0.00004 82 4XZ 0.00002 0.00006 0.00004 0.00002 -0.00002 83 4YZ 0.00009 -0.00002 -0.00005 -0.00002 0.00002 84 10 H 1S -0.00007 0.00025 -0.00019 -0.00012 0.00001 85 2S 0.00205 0.00191 0.00014 0.00052 -0.00008 86 11 H 1S -0.00006 0.00018 -0.00001 -0.00010 0.00002 87 2S 0.00177 0.00206 0.00040 -0.00009 0.00007 88 12 C 1S 0.70245 -0.70158 -0.01635 0.01610 0.00214 89 2S 0.03528 -0.03576 -0.00103 0.00089 0.00006 90 2PX 0.00006 -0.00004 -0.00020 0.00011 -0.00004 91 2PY 0.00004 0.00005 0.00003 0.00012 -0.00001 92 2PZ -0.00003 -0.00003 0.00000 0.00012 0.00002 93 3S -0.01081 0.01910 0.00278 -0.00356 -0.00062 94 3PX -0.00093 0.00150 0.00158 -0.00150 -0.00027 95 3PY -0.00118 -0.00224 0.00010 -0.00015 0.00001 96 3PZ 0.00016 0.00088 -0.00012 -0.00073 -0.00013 97 4XX -0.00643 0.00620 -0.00009 0.00007 0.00004 98 4YY -0.00663 0.00603 -0.00003 0.00002 0.00002 99 4ZZ -0.00635 0.00613 0.00006 -0.00012 -0.00004 100 4XY -0.00003 -0.00001 -0.00015 0.00012 0.00004 101 4XZ -0.00002 0.00006 -0.00005 0.00002 0.00002 102 4YZ 0.00009 0.00002 -0.00005 0.00002 0.00002 103 13 H 1S -0.00006 -0.00018 -0.00002 0.00010 0.00002 104 2S 0.00177 -0.00206 0.00039 0.00012 0.00007 105 14 H 1S -0.00007 -0.00025 -0.00020 0.00011 0.00001 106 2S 0.00205 -0.00191 0.00018 -0.00051 -0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -10.17786 -0.83033 -0.73572 -0.73537 -0.61221 1 1 C 1S -0.69432 -0.09459 0.10668 0.07108 -0.08167 2 2S -0.03508 0.18048 -0.20843 -0.14117 0.16627 3 2PX 0.00019 -0.05321 -0.00145 0.06320 -0.01277 4 2PY 0.00030 -0.02130 0.04044 -0.08255 0.10011 5 2PZ 0.00003 -0.00606 0.00473 -0.00072 0.01324 6 3S 0.01776 0.11777 -0.15106 -0.09253 0.12215 7 3PX -0.00407 -0.00427 -0.01018 -0.01017 0.02883 8 3PY -0.00310 -0.00420 0.00770 -0.01914 0.02990 9 3PZ -0.00057 -0.00032 0.00006 -0.00161 0.00662 10 4XX 0.00622 0.00286 0.00107 -0.00650 0.00382 11 4YY 0.00607 0.00287 -0.00517 0.00716 -0.00766 12 4ZZ 0.00650 -0.01027 0.01055 0.00638 -0.00662 13 4XY 0.00016 -0.00053 -0.00090 0.00511 0.00013 14 4XZ 0.00000 0.00116 -0.00116 -0.00107 0.00078 15 4YZ -0.00006 0.00143 -0.00213 0.00023 -0.00007 16 2 C 1S 0.10461 -0.09345 0.01376 0.12703 -0.01629 17 2S 0.00568 0.17796 -0.02676 -0.24751 0.03184 18 2PX 0.00014 0.00901 -0.11130 -0.01545 0.17695 19 2PY -0.00015 -0.05393 0.01228 0.01928 -0.00992 20 2PZ 0.00001 -0.00479 -0.00836 0.00446 0.02482 21 3S -0.00857 0.11453 -0.02396 -0.19630 0.04512 22 3PX -0.00106 -0.00190 -0.01988 0.00161 0.04358 23 3PY 0.00328 -0.00372 0.00462 -0.00224 -0.00772 24 3PZ 0.00016 -0.00039 -0.00141 0.00040 0.00629 25 4XX -0.00067 0.00322 0.00218 -0.00281 -0.00229 26 4YY -0.00078 0.00207 -0.00012 -0.00072 0.00003 27 4ZZ -0.00089 -0.00996 0.00167 0.01209 -0.00186 28 4XY -0.00005 -0.00092 0.00963 0.00152 -0.00825 29 4XZ 0.00003 0.00143 0.00122 -0.00184 -0.00177 30 4YZ 0.00001 0.00130 0.00062 -0.00177 -0.00138 31 3 C 1S -0.10463 -0.09345 0.01368 -0.12704 0.01629 32 2S -0.00569 0.17796 -0.02659 0.24753 -0.03184 33 2PX -0.00014 0.00901 -0.11129 0.01553 -0.17695 34 2PY -0.00015 0.05393 -0.01226 0.01929 -0.00992 35 2PZ 0.00001 0.00479 0.00837 0.00446 0.02482 36 3S 0.00857 0.11453 -0.02382 0.19632 -0.04512 37 3PX 0.00106 -0.00190 -0.01988 -0.00159 -0.04358 38 3PY 0.00328 0.00372 -0.00462 -0.00224 -0.00772 39 3PZ 0.00016 0.00039 0.00141 0.00040 0.00629 40 4XX 0.00067 0.00322 0.00218 0.00281 0.00229 41 4YY 0.00078 0.00207 -0.00012 0.00072 -0.00003 42 4ZZ 0.00089 -0.00996 0.00166 -0.01210 0.00186 43 4XY -0.00005 0.00092 -0.00963 0.00153 -0.00825 44 4XZ 0.00003 -0.00143 -0.00122 -0.00183 -0.00177 45 4YZ -0.00001 0.00130 0.00062 0.00177 0.00138 46 4 C 1S 0.69440 -0.09459 0.10663 -0.07115 0.08167 47 2S 0.03508 0.18048 -0.20834 0.14131 -0.16627 48 2PX -0.00019 -0.05321 -0.00150 -0.06320 0.01276 49 2PY 0.00030 0.02130 -0.04050 -0.08252 0.10011 50 2PZ 0.00003 0.00606 -0.00473 -0.00072 0.01324 51 3S -0.01776 0.11777 -0.15099 0.09263 -0.12215 52 3PX 0.00407 -0.00427 -0.01017 0.01018 -0.02883 53 3PY -0.00310 0.00420 -0.00771 -0.01913 0.02990 54 3PZ -0.00057 0.00032 -0.00006 -0.00161 0.00662 55 4XX -0.00622 0.00286 0.00108 0.00650 -0.00382 56 4YY -0.00607 0.00287 -0.00517 -0.00715 0.00766 57 4ZZ -0.00650 -0.01027 0.01054 -0.00639 0.00662 58 4XY 0.00016 0.00053 0.00090 0.00511 0.00013 59 4XZ 0.00000 -0.00116 0.00116 -0.00107 0.00078 60 4YZ 0.00006 0.00143 -0.00213 -0.00023 0.00007 61 5 H 1S 0.00031 0.03718 -0.06379 -0.03932 0.07810 62 2S -0.00038 0.00395 -0.01384 -0.00178 0.02240 63 6 H 1S -0.00007 0.03730 -0.00384 -0.07613 0.00677 64 2S -0.00029 0.00380 -0.00142 -0.01651 0.00274 65 7 H 1S 0.00007 0.03730 -0.00379 0.07614 -0.00677 66 2S 0.00029 0.00380 -0.00141 0.01651 -0.00274 67 8 H 1S -0.00031 0.03718 -0.06376 0.03937 -0.07810 68 2S 0.00038 0.00395 -0.01384 0.00179 -0.02240 69 9 C 1S 0.00158 -0.08891 -0.11039 -0.06491 -0.09968 70 2S 0.00028 0.16585 0.21372 0.12513 0.20103 71 2PX -0.00004 0.03812 -0.02303 0.04491 -0.01753 72 2PY 0.00000 0.01953 0.03974 -0.06591 -0.09943 73 2PZ -0.00002 -0.01077 -0.00824 -0.00042 0.02959 74 3S -0.00343 0.13042 0.18394 0.10929 0.19906 75 3PX -0.00111 0.00740 -0.01052 0.00691 -0.01097 76 3PY -0.00059 0.00398 0.00529 -0.01486 -0.03774 77 3PZ 0.00049 0.00117 -0.00155 0.00203 0.01320 78 4XX 0.00009 0.00180 -0.00533 0.00610 -0.00042 79 4YY 0.00005 0.00132 0.00352 -0.00675 -0.01030 80 4ZZ 0.00004 -0.00319 0.00002 -0.00075 0.00399 81 4XY -0.00001 -0.00046 0.00175 -0.00408 0.00252 82 4XZ 0.00002 -0.00094 0.00126 -0.00099 0.00146 83 4YZ 0.00004 -0.00087 -0.00149 0.00243 0.00407 84 10 H 1S 0.00010 0.04226 0.06654 0.03887 0.09245 85 2S -0.00014 0.00201 0.01522 0.00591 0.03349 86 11 H 1S 0.00008 0.03979 0.07056 0.04053 0.09369 87 2S 0.00012 0.00520 0.01518 0.00873 0.03607 88 12 C 1S -0.00158 -0.08891 -0.11034 0.06498 0.09968 89 2S -0.00028 0.16585 0.21364 -0.12528 -0.20103 90 2PX 0.00004 0.03812 -0.02307 -0.04490 0.01753 91 2PY 0.00000 -0.01953 -0.03979 -0.06588 -0.09943 92 2PZ -0.00002 0.01077 0.00824 -0.00043 0.02959 93 3S 0.00343 0.13042 0.18386 -0.10941 -0.19906 94 3PX 0.00111 0.00740 -0.01053 -0.00690 0.01097 95 3PY -0.00059 -0.00398 -0.00530 -0.01486 -0.03774 96 3PZ 0.00049 -0.00117 0.00155 0.00203 0.01320 97 4XX -0.00009 0.00180 -0.00533 -0.00610 0.00042 98 4YY -0.00005 0.00132 0.00352 0.00675 0.01030 99 4ZZ -0.00004 -0.00319 0.00002 0.00075 -0.00399 100 4XY -0.00001 0.00046 -0.00175 -0.00408 0.00252 101 4XZ 0.00002 0.00094 -0.00126 -0.00099 0.00146 102 4YZ -0.00004 -0.00087 -0.00149 -0.00243 -0.00407 103 13 H 1S -0.00008 0.03979 0.07053 -0.04058 -0.09369 104 2S -0.00012 0.00520 0.01518 -0.00874 -0.03607 105 14 H 1S -0.00010 0.04226 0.06651 -0.03892 -0.09245 106 2S 0.00014 0.00201 0.01521 -0.00592 -0.03349 11 12 13 14 15 O O O O O Eigenvalues -- -0.58446 -0.50003 -0.47831 -0.44086 -0.41873 1 1 C 1S 0.05625 0.00479 0.06180 -0.02902 -0.00819 2 2S -0.11642 -0.01024 -0.12993 0.05752 0.01418 3 2PX -0.13641 -0.20004 -0.08286 0.10272 -0.15389 4 2PY 0.13946 -0.10372 -0.06511 0.02289 0.22440 5 2PZ 0.00524 -0.02176 0.00184 0.06825 0.02151 6 3S -0.09320 -0.01651 -0.11754 0.09073 0.02047 7 3PX -0.05174 -0.06984 -0.05227 0.01961 -0.05795 8 3PY 0.03491 -0.03245 -0.02400 0.00311 0.08183 9 3PZ -0.00016 -0.00617 0.00156 0.03027 0.00838 10 4XX 0.00311 -0.00260 -0.00506 0.00385 0.00088 11 4YY -0.00407 -0.00195 0.00928 -0.00363 -0.00341 12 4ZZ 0.00442 -0.00021 0.00407 -0.00302 -0.00085 13 4XY -0.00665 0.00155 -0.00956 0.00952 -0.00234 14 4XZ -0.00087 -0.00043 -0.00381 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1.51653 0.72027 9 3PZ -0.16343 0.06145 0.01666 0.13944 0.13601 10 4XX 0.48056 -0.20586 -0.52549 0.62879 0.36372 11 4YY -0.13535 -0.13661 0.29275 -0.50947 -0.49411 12 4ZZ -0.39267 0.27613 0.15107 -0.06866 0.33071 13 4XY -0.16969 0.45924 0.09806 -0.50821 0.63118 14 4XZ 0.11258 -0.08320 -0.08950 -0.01946 0.07722 15 4YZ -0.01782 0.14813 -0.00399 -0.07887 -0.07701 16 2 C 1S 0.05986 -0.05419 0.01268 0.00388 -0.04819 17 2S 0.07993 0.15237 0.01969 -0.19182 0.07415 18 2PX -0.15947 0.29340 0.30356 -0.41227 0.17713 19 2PY 0.20628 -0.20718 -0.06054 0.18930 -0.08331 20 2PZ 0.00644 -0.00996 0.01988 -0.01451 0.00176 21 3S -3.00556 1.35365 0.16014 -0.73259 1.78557 22 3PX -0.05477 0.58120 1.00621 -1.43777 -0.16985 23 3PY 1.22322 -0.56812 -0.00260 0.05659 -0.85204 24 3PZ 0.16887 -0.05273 0.07934 -0.22472 -0.09913 25 4XX -0.21561 0.68307 -0.29623 -0.13855 0.62313 26 4YY -0.23383 -0.34924 0.40766 -0.04563 -0.50564 27 4ZZ 0.39474 -0.41675 0.00536 0.09938 -0.22913 28 4XY 0.03763 -0.42091 -0.68199 0.68656 0.05436 29 4XZ 0.00406 -0.05527 -0.10090 0.02794 0.13897 30 4YZ -0.10755 -0.00876 0.01540 0.08043 -0.01788 31 3 C 1S -0.05986 -0.05419 0.01268 -0.00388 0.04819 32 2S -0.07992 0.15237 0.01968 0.19181 -0.07415 33 2PX 0.15948 0.29340 0.30357 0.41227 -0.17713 34 2PY 0.20629 0.20717 0.06055 0.18929 -0.08331 35 2PZ 0.00644 0.00996 -0.01988 -0.01451 0.00176 36 3S 3.00564 1.35348 0.16024 0.73258 -1.78557 37 3PX 0.05477 0.58121 1.00620 1.43776 0.16984 38 3PY 1.22326 0.56805 0.00264 0.05658 -0.85204 39 3PZ 0.16890 0.05273 -0.07934 -0.22472 -0.09915 40 4XX 0.21566 0.68305 -0.29622 0.13855 -0.62313 41 4YY 0.23379 -0.34925 0.40767 0.04563 0.50563 42 4ZZ -0.39477 -0.41672 0.00535 -0.09938 0.22912 43 4XY 0.03762 0.42091 0.68199 0.68656 0.05436 44 4XZ 0.00407 0.05529 0.10091 0.02794 0.13897 45 4YZ 0.10757 -0.00877 0.01542 -0.08042 0.01789 46 4 C 1S 0.05511 0.02916 0.02168 -0.00170 -0.06892 47 2S 0.25931 -0.14796 -0.12180 -0.12390 0.12088 48 2PX 0.12382 0.40755 0.20012 0.30920 -0.09490 49 2PY 0.12463 0.32704 -0.02923 0.35801 0.04427 50 2PZ -0.01397 -0.00150 -0.02689 0.01022 0.01964 51 3S -2.80881 -1.17323 -0.94723 -0.19954 2.16205 52 3PX 1.68237 0.58125 0.38109 0.92242 -0.91673 53 3PY -0.31126 0.23167 0.46191 1.51653 0.72027 54 3PZ -0.16343 -0.06144 -0.01666 0.13946 0.13602 55 4XX -0.48056 -0.20583 -0.52551 -0.62879 -0.36372 56 4YY 0.13534 -0.13663 0.29275 0.50947 0.49411 57 4ZZ 0.39268 0.27612 0.15109 0.06866 -0.33071 58 4XY -0.16972 -0.45924 -0.09807 -0.50820 0.63118 59 4XZ 0.11258 0.08318 0.08950 -0.01947 0.07723 60 4YZ 0.01782 0.14812 -0.00399 0.07886 0.07702 61 5 H 1S -0.09963 -0.06199 0.18078 0.00712 -0.29051 62 2S 0.38813 -0.07427 -0.10629 0.01244 -0.09945 63 6 H 1S 0.15193 0.16003 -0.21713 0.04079 0.22389 64 2S -0.31272 0.03318 0.09606 0.00750 0.04001 65 7 H 1S -0.15191 0.16004 -0.21714 -0.04079 -0.22389 66 2S 0.31272 0.03316 0.09607 -0.00750 -0.04001 67 8 H 1S 0.09963 -0.06200 0.18078 -0.00712 0.29051 68 2S -0.38813 -0.07425 -0.10631 -0.01243 0.09945 69 9 C 1S -0.01119 0.01258 -0.04064 0.00200 -0.04646 70 2S 0.19436 -0.01791 0.10961 0.00232 -0.02309 71 2PX -0.11366 -0.07558 0.20461 0.12037 0.13441 72 2PY 0.23113 0.09812 -0.09651 -0.14956 -0.06511 73 2PZ -0.03775 0.01890 -0.03738 0.00372 -0.02634 74 3S -0.75515 -0.15775 0.76865 0.22406 1.45259 75 3PX -0.72111 -0.11453 0.38342 0.52954 0.40339 76 3PY 0.60568 -0.11550 -0.26347 -0.77440 0.05144 77 3PZ 0.04566 -0.12840 -0.08940 0.06965 -0.15591 78 4XX -0.55991 0.09439 0.19146 0.36852 -0.01785 79 4YY 0.60187 -0.15991 -0.08231 -0.36408 0.06016 80 4ZZ -0.13245 0.12338 -0.19633 0.02662 -0.16537 81 4XY 0.09338 0.16170 -0.33470 -0.12388 -0.36791 82 4XZ 0.09054 0.11274 -0.17909 -0.07468 -0.03772 83 4YZ -0.25695 -0.15980 0.04716 0.14798 -0.00308 84 10 H 1S 0.07833 -0.01100 0.00520 -0.03292 -0.01152 85 2S -0.03994 0.05792 0.00893 0.00772 -0.02603 86 11 H 1S 0.10646 -0.08065 0.07920 -0.01898 0.03153 87 2S 0.03534 0.00367 0.01535 0.02217 -0.12837 88 12 C 1S 0.01119 0.01258 -0.04064 -0.00200 0.04646 89 2S -0.19437 -0.01790 0.10960 -0.00233 0.02309 90 2PX 0.11365 -0.07559 0.20461 -0.12036 -0.13441 91 2PY 0.23112 -0.09814 0.09652 -0.14955 -0.06511 92 2PZ -0.03776 -0.01890 0.03738 0.00372 -0.02634 93 3S 0.75510 -0.15781 0.76867 -0.22406 -1.45259 94 3PX 0.72109 -0.11458 0.38345 -0.52954 -0.40339 95 3PY 0.60567 0.11546 0.26350 -0.77440 0.05144 96 3PZ 0.04566 0.12840 0.08940 0.06966 -0.15592 97 4XX 0.55990 0.09435 0.19148 -0.36852 0.01785 98 4YY -0.60187 -0.15988 -0.08234 0.36408 -0.06016 99 4ZZ 0.13247 0.12338 -0.19633 -0.02662 0.16537 100 4XY 0.09336 -0.16172 0.33470 -0.12388 -0.36791 101 4XZ 0.09053 -0.11274 0.17908 -0.07467 -0.03771 102 4YZ 0.25693 -0.15981 0.04716 -0.14798 0.00308 103 13 H 1S -0.10647 -0.08065 0.07919 0.01898 -0.03153 104 2S -0.03534 0.00368 0.01535 -0.02217 0.12837 105 14 H 1S -0.07834 -0.01100 0.00520 0.03292 0.01152 106 2S 0.03995 0.05792 0.00894 -0.00771 0.02602 101 102 103 104 105 V V V V V Eigenvalues -- 4.09490 4.16572 4.17129 4.36367 4.39081 1 1 C 1S -0.26881 -0.14337 0.19150 0.08647 0.24383 2 2S 1.78569 0.95065 -1.03654 -0.44283 -1.42762 3 2PX -0.01790 -0.10157 -0.15715 -0.15348 -0.11874 4 2PY -0.03938 0.14693 0.06954 0.10595 -0.06540 5 2PZ -0.00563 0.00247 -0.00427 -0.00537 -0.02450 6 3S 0.60012 0.35646 -0.90299 -0.74325 -1.74808 7 3PX 0.03716 0.03823 0.24601 0.23482 0.34954 8 3PY 0.01698 -0.14277 -0.04486 -0.03079 0.16192 9 3PZ 0.00816 0.00068 0.03336 0.02561 0.04592 10 4XX -1.07681 -0.45077 0.82047 0.45132 1.00440 11 4YY -0.95416 -0.63190 0.65004 0.35834 1.15943 12 4ZZ -1.03940 -0.56864 0.73426 0.30043 0.90413 13 4XY -0.00670 -0.05383 -0.07807 -0.12359 -0.10720 14 4XZ -0.00891 -0.00126 0.00379 0.01383 -0.00875 15 4YZ 0.01472 -0.01802 -0.01867 -0.00939 0.02274 16 2 C 1S -0.16092 -0.29555 -0.13839 -0.26720 -0.05308 17 2S 1.13932 1.82630 0.78072 1.55320 0.20454 18 2PX 0.08431 0.01639 -0.17219 -0.03285 -0.17191 19 2PY -0.06925 0.04816 0.06424 0.14178 0.07192 20 2PZ -0.00122 0.00951 -0.00280 0.01212 -0.01317 21 3S 0.21855 0.92624 0.64612 1.75711 0.49669 22 3PX 0.00100 0.00711 0.23898 -0.07669 0.29176 23 3PY 0.06483 -0.08822 -0.13442 -0.38658 -0.17293 24 3PZ -0.01155 -0.00378 -0.01989 -0.05653 0.02448 25 4XX -0.56061 -1.14345 -0.54836 -1.27938 -0.26079 26 4YY -0.63432 -1.14070 -0.56470 -1.03616 -0.20624 27 4ZZ -0.62122 -1.14576 -0.50496 -1.00085 -0.17268 28 4XY -0.02978 0.02961 0.16092 0.00758 0.14297 29 4XZ 0.00874 -0.00427 0.01755 -0.02200 0.01270 30 4YZ 0.00426 -0.00610 0.02702 -0.01573 -0.00510 31 3 C 1S -0.16092 0.29553 -0.13843 -0.26719 0.05310 32 2S 1.13930 -1.82621 0.78096 1.55320 -0.20462 33 2PX 0.08431 -0.01642 -0.17218 -0.03284 0.17192 34 2PY 0.06925 0.04815 -0.06425 -0.14177 0.07193 35 2PZ 0.00122 0.00951 0.00280 -0.01212 -0.01316 36 3S 0.21855 -0.92616 0.64622 1.75708 -0.49680 37 3PX 0.00099 -0.00708 0.23898 -0.07671 -0.29176 38 3PY -0.06483 -0.08820 0.13443 0.38657 -0.17296 39 3PZ 0.01155 -0.00378 0.01989 0.05653 0.02448 40 4XX -0.56060 1.14338 -0.54852 -1.27937 0.26086 41 4YY -0.63431 1.14063 -0.56485 -1.03616 0.20630 42 4ZZ -0.62121 1.14570 -0.50511 -1.00085 0.17274 43 4XY 0.02978 0.02959 -0.16092 -0.00757 0.14297 44 4XZ -0.00874 -0.00427 -0.01756 0.02200 0.01270 45 4YZ 0.00426 0.00611 0.02701 -0.01573 0.00510 46 4 C 1S -0.26881 0.14340 0.19148 0.08646 -0.24383 47 2S 1.78568 -0.95080 -1.03642 -0.44276 1.42764 48 2PX -0.01789 0.10155 -0.15716 -0.15347 0.11875 49 2PY 0.03939 0.14692 -0.06956 -0.10596 -0.06539 50 2PZ 0.00563 0.00247 0.00427 0.00536 -0.02450 51 3S 0.60011 -0.35658 -0.90292 -0.74315 1.74813 52 3PX 0.03716 -0.03820 0.24600 0.23480 -0.34956 53 3PY -0.01698 -0.14277 0.04488 0.03080 0.16192 54 3PZ -0.00816 0.00068 -0.03336 -0.02561 0.04591 55 4XX -1.07681 0.45088 0.82041 0.45126 -1.00442 56 4YY -0.95415 0.63199 0.64996 0.35828 -1.15945 57 4ZZ -1.03939 0.56875 0.73419 0.30038 -0.90415 58 4XY 0.00670 -0.05382 0.07808 0.12358 -0.10721 59 4XZ 0.00891 -0.00127 -0.00379 -0.01383 -0.00875 60 4YZ 0.01472 0.01802 -0.01867 -0.00939 -0.02274 61 5 H 1S 0.12413 0.05410 -0.07383 -0.03067 -0.07095 62 2S -0.23410 -0.08895 0.08409 0.04324 0.13597 63 6 H 1S 0.08173 0.12137 0.07263 0.07889 0.02866 64 2S -0.14583 -0.20293 -0.08889 -0.14046 -0.00941 65 7 H 1S 0.08173 -0.12136 0.07265 0.07889 -0.02866 66 2S -0.14583 0.20292 -0.08892 -0.14046 0.00941 67 8 H 1S 0.12413 -0.05411 -0.07383 -0.03067 0.07096 68 2S -0.23410 0.08897 0.08408 0.04323 -0.13597 69 9 C 1S -0.10928 0.10171 -0.26798 0.21112 0.25157 70 2S 0.65545 -0.47944 1.46582 -1.14494 -1.35267 71 2PX 0.04870 -0.05337 -0.01453 0.09647 0.02201 72 2PY 0.00695 0.06340 0.02083 -0.03428 0.06110 73 2PZ -0.00102 0.02263 -0.00842 -0.00718 -0.01439 74 3S 0.37547 -0.49082 1.04322 -1.31491 -1.70473 75 3PX -0.07363 0.07384 -0.01546 -0.23955 -0.01035 76 3PY -0.07784 -0.08832 -0.09996 0.06734 -0.11130 77 3PZ -0.06350 -0.06811 0.02997 -0.05078 0.00409 78 4XX -0.38009 0.24184 -0.99013 0.92800 0.91064 79 4YY -0.36692 0.38548 -0.88875 0.76204 1.08006 80 4ZZ -0.42419 0.39042 -1.04274 0.77959 0.93632 81 4XY -0.04470 0.08148 -0.02232 -0.11039 -0.00121 82 4XZ -0.01352 0.02396 -0.01689 -0.03959 0.00470 83 4YZ -0.00638 -0.02838 -0.02389 0.06209 -0.05238 84 10 H 1S 0.06052 -0.02625 0.09166 -0.00663 -0.01736 85 2S -0.11498 0.19261 -0.31345 0.20056 0.29513 86 11 H 1S 0.02634 -0.02695 0.07566 -0.03951 -0.02451 87 2S -0.16209 0.09960 -0.26457 0.15530 0.27032 88 12 C 1S -0.10928 -0.10175 -0.26797 0.21111 -0.25158 89 2S 0.65546 0.47962 1.46578 -1.14486 1.35272 90 2PX 0.04870 0.05337 -0.01454 0.09647 -0.02201 91 2PY -0.00695 0.06339 -0.02084 0.03429 0.06110 92 2PZ 0.00102 0.02263 0.00842 0.00718 -0.01439 93 3S 0.37548 0.49095 1.04314 -1.31484 1.70480 94 3PX -0.07363 -0.07384 -0.01546 -0.23955 0.01037 95 3PY 0.07784 -0.08831 0.09998 -0.06734 -0.11129 96 3PZ 0.06350 -0.06812 -0.02997 0.05078 0.00408 97 4XX -0.38010 -0.24196 -0.99010 0.92795 -0.91068 98 4YY -0.36693 -0.38559 -0.88870 0.76198 -1.08010 99 4ZZ -0.42419 -0.39054 -1.04270 0.77953 -0.93636 100 4XY 0.04470 0.08149 0.02231 0.11039 -0.00122 101 4XZ 0.01352 0.02396 0.01688 0.03959 0.00470 102 4YZ -0.00638 0.02837 -0.02389 0.06209 0.05238 103 13 H 1S 0.02634 0.02696 0.07566 -0.03951 0.02451 104 2S -0.16209 -0.09963 -0.26456 0.15528 -0.27032 105 14 H 1S 0.06052 0.02626 0.09166 -0.00663 0.01736 106 2S -0.11498 -0.19265 -0.31343 0.20055 -0.29514 106 V Eigenvalues -- 4.62037 1 1 C 1S 0.20041 2 2S -1.05611 3 2PX -0.16020 4 2PY -0.02016 5 2PZ -0.00734 6 3S -2.26737 7 3PX 0.67392 8 3PY 0.40438 9 3PZ 0.07391 10 4XX 0.85257 11 4YY 1.00350 12 4ZZ 0.70181 13 4XY -0.15704 14 4XZ -0.00581 15 4YZ 0.03654 16 2 C 1S -0.16910 17 2S 0.92147 18 2PX -0.08599 19 2PY 0.12305 20 2PZ 0.00989 21 3S 2.13847 22 3PX -0.06484 23 3PY -0.63192 24 3PZ -0.06436 25 4XX -0.95378 26 4YY -0.66625 27 4ZZ -0.59266 28 4XY 0.01993 29 4XZ -0.05752 30 4YZ 0.00376 31 3 C 1S 0.16910 32 2S -0.92146 33 2PX 0.08599 34 2PY 0.12304 35 2PZ 0.00989 36 3S -2.13846 37 3PX 0.06484 38 3PY -0.63192 39 3PZ -0.06437 40 4XX 0.95377 41 4YY 0.66624 42 4ZZ 0.59265 43 4XY 0.01993 44 4XZ -0.05752 45 4YZ -0.00376 46 4 C 1S -0.20041 47 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0.41768 40 4XX 0.00061 41 4YY 0.01392 42 4ZZ -0.02388 43 4XY 0.00956 44 4XZ 0.00669 45 4YZ 0.00182 46 4 C 1S 1.99184 47 2S 0.70837 48 2PX 0.76080 49 2PY 0.73434 50 2PZ 0.57777 51 3S 0.50171 52 3PX 0.19968 53 3PY 0.19936 54 3PZ 0.43311 55 4XX 0.01116 56 4YY 0.00135 57 4ZZ -0.02373 58 4XY 0.01177 59 4XZ 0.00373 60 4YZ 0.00530 61 5 H 1S 0.53372 62 2S 0.34368 63 6 H 1S 0.53325 64 2S 0.34186 65 7 H 1S 0.53325 66 2S 0.34186 67 8 H 1S 0.53372 68 2S 0.34368 69 9 C 1S 1.99209 70 2S 0.67957 71 2PX 0.70645 72 2PY 0.69337 73 2PZ 0.70842 74 3S 0.59895 75 3PX 0.30010 76 3PY 0.25673 77 3PZ 0.33749 78 4XX 0.00061 79 4YY -0.00258 80 4ZZ 0.00640 81 4XY 0.00979 82 4XZ 0.00713 83 4YZ 0.00530 84 10 H 1S 0.52383 85 2S 0.32857 86 11 H 1S 0.52697 87 2S 0.33316 88 12 C 1S 1.99209 89 2S 0.67957 90 2PX 0.70645 91 2PY 0.69337 92 2PZ 0.70842 93 3S 0.59895 94 3PX 0.30010 95 3PY 0.25673 96 3PZ 0.33749 97 4XX 0.00061 98 4YY -0.00258 99 4ZZ 0.00640 100 4XY 0.00979 101 4XZ 0.00713 102 4YZ 0.00530 103 13 H 1S 0.52697 104 2S 0.33316 105 14 H 1S 0.52383 106 2S 0.32857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825975 0.670251 -0.031663 0.429160 0.361993 -0.035668 2 C 0.670251 4.922798 -0.037662 -0.031663 -0.049848 0.361650 3 C -0.031663 -0.037662 4.922799 0.670250 0.006190 0.000227 4 C 0.429160 -0.031663 0.670250 4.825976 -0.049163 0.005228 5 H 0.361993 -0.049848 0.006190 -0.049163 0.615762 -0.007567 6 H -0.035668 0.361650 0.000227 0.005228 -0.007567 0.604651 7 H 0.005228 0.000227 0.361651 -0.035668 -0.000167 0.000012 8 H -0.049163 0.006190 -0.049848 0.361993 -0.005759 -0.000167 9 C -0.028928 -0.028674 0.372521 -0.030632 -0.000089 0.004289 10 H 0.003188 0.001169 -0.041571 -0.006250 0.000013 -0.000053 11 H 0.000788 0.003499 -0.030327 0.002297 0.000009 -0.000150 12 C -0.030632 0.372521 -0.028674 -0.028929 0.006349 -0.055436 13 H 0.002297 -0.030327 0.003499 0.000788 -0.000145 -0.004138 14 H -0.006249 -0.041570 0.001169 0.003188 -0.000180 0.002230 7 8 9 10 11 12 1 C 0.005228 -0.049163 -0.028928 0.003188 0.000788 -0.030632 2 C 0.000227 0.006190 -0.028674 0.001169 0.003499 0.372521 3 C 0.361651 -0.049848 0.372521 -0.041571 -0.030327 -0.028674 4 C -0.035668 0.361993 -0.030632 -0.006250 0.002297 -0.028929 5 H -0.000167 -0.005759 -0.000089 0.000013 0.000009 0.006349 6 H 0.000012 -0.000167 0.004289 -0.000053 -0.000150 -0.055436 7 H 0.604650 -0.007567 -0.055436 0.002230 -0.004138 0.004289 8 H -0.007567 0.615762 0.006349 -0.000180 -0.000145 -0.000089 9 C -0.055436 0.006349 5.040190 0.360152 0.365528 0.362493 10 H 0.002230 -0.000180 0.360152 0.609690 -0.037875 -0.035406 11 H -0.004138 -0.000145 0.365528 -0.037875 0.600981 -0.032529 12 C 0.004289 -0.000089 0.362493 -0.035406 -0.032529 5.040192 13 H -0.000150 0.000009 -0.032529 -0.009108 0.001301 0.365528 14 H -0.000053 0.000013 -0.035406 0.006398 -0.009108 0.360151 13 14 1 C 0.002297 -0.006249 2 C -0.030327 -0.041570 3 C 0.003499 0.001169 4 C 0.000788 0.003188 5 H -0.000145 -0.000180 6 H -0.004138 0.002230 7 H -0.000150 -0.000053 8 H 0.000009 0.000013 9 C -0.032529 -0.035406 10 H -0.009108 0.006398 11 H 0.001301 -0.009108 12 C 0.365528 0.360151 13 H 0.600981 -0.037876 14 H -0.037876 0.609691 Mulliken charges: 1 1 C -0.116576 2 C -0.118561 3 C -0.118562 4 C -0.116577 5 H 0.122602 6 H 0.124893 7 H 0.124893 8 H 0.122602 9 C -0.299829 10 H 0.147604 11 H 0.139868 12 C -0.299829 13 H 0.139868 14 H 0.147604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006026 2 C 0.006332 3 C 0.006331 4 C 0.006025 9 C -0.012357 12 C -0.012357 Electronic spatial extent (au): = 510.9040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4275 Y= 0.0000 Z= 0.0000 Tot= 0.4275 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1728 YY= -34.7567 ZZ= -38.5360 XY= 0.0000 XZ= 0.0000 YZ= 0.4007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6490 YY= 1.0651 ZZ= -2.7142 XY= 0.0000 XZ= 0.0000 YZ= 0.4007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6535 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.6958 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.9733 YZZ= 0.0000 YYZ= -0.0002 XYZ= 0.4081 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9712 YYYY= -298.6405 ZZZZ= -58.1473 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 3.7668 ZZZX= 0.0000 ZZZY= -1.5731 XXYY= -104.0379 XXZZ= -65.0888 YYZZ= -66.6055 XXYZ= 2.9566 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.183737307882D+02 E-N=-9.765321310198D+02 KE= 2.310712347885D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186319 15.882195 2 O -10.186118 15.887971 3 O -10.180664 15.878402 4 O -10.180661 15.878964 5 O -10.178185 15.878753 6 O -10.177864 15.886296 7 O -0.830326 1.424505 8 O -0.735724 1.479395 9 O -0.735375 1.570446 10 O -0.612212 1.435770 11 O -0.584464 1.399980 12 O -0.500034 0.935357 13 O -0.478314 1.209604 14 O -0.440862 1.000893 15 O -0.418726 1.378084 16 O -0.408695 1.207543 17 O -0.383871 1.203030 18 O -0.363567 1.065225 19 O -0.329077 1.375295 20 O -0.311844 1.341031 21 O -0.300708 1.026220 22 O -0.203247 1.190659 23 V -0.017218 1.267628 24 V 0.088378 1.113097 25 V 0.097563 1.114331 26 V 0.134106 0.915243 27 V 0.136996 1.050471 28 V 0.149957 1.000493 29 V 0.168560 1.266096 30 V 0.174841 1.226589 31 V 0.194431 1.177234 32 V 0.216031 1.086246 33 V 0.236959 1.438300 34 V 0.262701 1.660796 35 V 0.266414 1.448022 36 V 0.347021 1.431921 37 V 0.425275 1.886888 38 V 0.487087 1.512800 39 V 0.501670 1.713416 40 V 0.528897 1.953583 41 V 0.547207 1.769020 42 V 0.584234 2.162215 43 V 0.588220 1.974674 44 V 0.608563 2.151615 45 V 0.610813 2.059677 46 V 0.637008 2.108565 47 V 0.648298 2.477713 48 V 0.656142 2.009280 49 V 0.660846 2.312666 50 V 0.716862 2.239178 51 V 0.732895 2.198592 52 V 0.767232 2.558061 53 V 0.832924 2.604748 54 V 0.852463 2.738850 55 V 0.856926 2.494139 56 V 0.867485 2.719463 57 V 0.876758 2.633507 58 V 0.907079 2.702502 59 V 0.910157 2.464613 60 V 0.938448 2.609113 61 V 0.944763 2.675907 62 V 0.968014 2.497606 63 V 1.046777 2.081547 64 V 1.061013 2.260812 65 V 1.076391 2.200267 66 V 1.168294 2.278657 67 V 1.235456 2.286417 68 V 1.347785 2.475603 69 V 1.365466 2.406371 70 V 1.411460 2.460096 71 V 1.495035 2.629079 72 V 1.515407 2.709060 73 V 1.583137 2.714350 74 V 1.620835 2.787100 75 V 1.724135 3.066700 76 V 1.752852 2.803168 77 V 1.851417 3.071303 78 V 1.872440 3.152974 79 V 1.875278 3.142481 80 V 1.932571 3.326716 81 V 1.962277 3.505216 82 V 2.009114 3.468394 83 V 2.042854 3.295237 84 V 2.064017 3.407176 85 V 2.166085 3.491706 86 V 2.196648 3.570033 87 V 2.218094 3.541040 88 V 2.239634 3.489000 89 V 2.338452 3.661972 90 V 2.361717 3.714534 91 V 2.394902 3.749374 92 V 2.512803 3.905869 93 V 2.540035 4.147666 94 V 2.567624 3.887460 95 V 2.618677 4.105507 96 V 2.678655 4.283484 97 V 2.691482 4.612002 98 V 2.749253 4.433992 99 V 2.960358 4.843835 100 V 3.200509 4.950162 101 V 4.094904 10.158858 102 V 4.165716 10.207402 103 V 4.171292 10.224762 104 V 4.363673 10.191207 105 V 4.390814 10.253053 106 V 4.620372 10.358639 Total kinetic energy from orbitals= 2.310712347885D+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 -0.001092391 -0.000071037 0.001532442 2 6 0.001483926 0.004599618 0.003884898 3 6 0.001485012 -0.004597890 -0.003885475 4 6 -0.001092864 0.000070023 -0.001532934 5 1 -0.001290804 0.003304036 -0.000437004 6 1 0.004401586 0.001349749 -0.000327751 7 1 0.004402087 -0.001350539 0.000328436 8 1 -0.001290859 -0.003304050 0.000437142 9 6 -0.008399055 -0.000080754 0.004641488 10 1 0.000447287 0.000076476 -0.005053008 11 1 0.004448167 0.002301317 0.004579732 12 6 -0.008398654 0.000081255 -0.004640923 13 1 0.004448766 -0.002301740 -0.004579465 14 1 0.000447795 -0.000076463 0.005052424 ------------------------------------------------------------------- Cartesian Forces: Max 0.008399055 RMS 0.003380323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006623006 RMS 0.002402820 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 --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03703 0.03850 0.05424 Eigenvalues --- 0.05795 0.09485 0.09547 0.09666 0.12227 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21055 Eigenvalues --- 0.21198 0.21999 0.27767 0.31022 0.31651 Eigenvalues --- 0.32383 0.32383 0.32888 0.32888 0.35140 Eigenvalues --- 0.35140 0.35177 0.35177 0.35488 0.53760 Eigenvalues --- 0.55625 RFO step: Lambda=-2.17025682D-03 EMin= 5.33509547D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02483444 RMS(Int)= 0.00052503 Iteration 2 RMS(Cart)= 0.00054522 RMS(Int)= 0.00025743 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53654 -0.00178 0.00000 -0.00273 -0.00266 2.53388 R2 2.76789 0.00396 0.00000 0.01207 0.01215 2.78004 R3 2.05447 0.00026 0.00000 0.00072 0.00072 2.05520 R4 2.05389 0.00117 0.00000 0.00332 0.00332 2.05720 R5 2.83801 0.00594 0.00000 0.01762 0.01762 2.85563 R6 2.53654 -0.00178 0.00000 -0.00273 -0.00267 2.53388 R7 2.05388 0.00117 0.00000 0.00332 0.00332 2.05720 R8 2.83801 0.00594 0.00000 0.01763 0.01762 2.85563 R9 2.05448 0.00026 0.00000 0.00072 0.00072 2.05520 R10 2.10148 -0.00500 0.00000 -0.01533 -0.01533 2.08616 R11 2.09249 -0.00662 0.00000 -0.02000 -0.02000 2.07249 R12 2.91134 0.00333 0.00000 0.01030 0.01011 2.92145 R13 2.09249 -0.00662 0.00000 -0.02001 -0.02001 2.07249 R14 2.10148 -0.00500 0.00000 -0.01532 -0.01532 2.08616 A1 2.10501 0.00167 0.00000 0.00535 0.00523 2.11023 A2 2.13631 -0.00443 0.00000 -0.02481 -0.02495 2.11136 A3 2.04187 0.00276 0.00000 0.01953 0.01939 2.06126 A4 2.13623 -0.00351 0.00000 -0.02110 -0.02125 2.11498 A5 2.12770 -0.00197 0.00000 -0.01437 -0.01466 2.11305 A6 2.01881 0.00546 0.00000 0.03438 0.03414 2.05295 A7 2.13624 -0.00351 0.00000 -0.02111 -0.02126 2.11498 A8 2.12770 -0.00197 0.00000 -0.01437 -0.01465 2.11305 A9 2.01881 0.00546 0.00000 0.03438 0.03414 2.05295 A10 2.10501 0.00167 0.00000 0.00535 0.00523 2.11023 A11 2.04187 0.00276 0.00000 0.01953 0.01939 2.06126 A12 2.13631 -0.00443 0.00000 -0.02481 -0.02494 2.11136 A13 1.88454 0.00056 0.00000 0.00736 0.00770 1.89224 A14 1.92574 -0.00070 0.00000 -0.00308 -0.00307 1.92267 A15 1.97866 0.00001 0.00000 -0.00630 -0.00682 1.97184 A16 1.84832 -0.00073 0.00000 -0.01003 -0.01010 1.83822 A17 1.91223 0.00015 0.00000 0.00595 0.00594 1.91817 A18 1.90964 0.00067 0.00000 0.00589 0.00619 1.91583 A19 1.97866 0.00001 0.00000 -0.00630 -0.00682 1.97184 A20 1.92574 -0.00070 0.00000 -0.00309 -0.00308 1.92266 A21 1.88454 0.00056 0.00000 0.00735 0.00770 1.89224 A22 1.90964 0.00067 0.00000 0.00588 0.00619 1.91583 A23 1.91223 0.00015 0.00000 0.00595 0.00594 1.91817 A24 1.84831 -0.00073 0.00000 -0.01003 -0.01010 1.83822 D1 -3.13557 0.00080 0.00000 0.04154 0.04078 -3.09479 D2 -0.02729 0.00014 0.00000 0.00088 0.00100 -0.02629 D3 0.00858 0.00008 0.00000 0.01031 0.01004 0.01862 D4 3.11687 -0.00058 0.00000 -0.03035 -0.02974 3.08712 D5 -0.18586 -0.00064 0.00000 -0.02408 -0.02434 -0.21020 D6 2.95328 0.00002 0.00000 0.00547 0.00550 2.95878 D7 2.95330 0.00002 0.00000 0.00545 0.00548 2.95878 D8 -0.19074 0.00069 0.00000 0.03500 0.03532 -0.15542 D9 0.40846 0.00058 0.00000 0.03986 0.03980 0.44826 D10 2.55723 0.00093 0.00000 0.04066 0.04064 2.59787 D11 -1.71350 -0.00001 0.00000 0.03119 0.03127 -1.68223 D12 -2.76434 -0.00019 0.00000 0.00084 0.00043 -2.76391 D13 -0.61557 0.00016 0.00000 0.00164 0.00127 -0.61429 D14 1.39689 -0.00078 0.00000 -0.00782 -0.00810 1.38879 D15 -3.13561 0.00080 0.00000 0.04156 0.04081 -3.09480 D16 0.00857 0.00008 0.00000 0.01031 0.01004 0.01861 D17 -0.02731 0.00014 0.00000 0.00089 0.00101 -0.02630 D18 3.11687 -0.00058 0.00000 -0.03036 -0.02975 3.08712 D19 -1.71348 -0.00001 0.00000 0.03119 0.03126 -1.68222 D20 2.55725 0.00093 0.00000 0.04065 0.04064 2.59789 D21 0.40848 0.00058 0.00000 0.03985 0.03979 0.44827 D22 1.39692 -0.00078 0.00000 -0.00784 -0.00812 1.38880 D23 -0.61554 0.00016 0.00000 0.00162 0.00126 -0.61428 D24 -2.76430 -0.00019 0.00000 0.00082 0.00041 -2.76389 D25 -0.56950 -0.00121 0.00000 -0.06013 -0.06041 -0.62991 D26 -2.72711 -0.00081 0.00000 -0.05607 -0.05620 -2.78331 D27 1.53688 -0.00039 0.00000 -0.05070 -0.05092 1.48596 D28 1.53688 -0.00039 0.00000 -0.05070 -0.05092 1.48596 D29 -0.62073 0.00002 0.00000 -0.04664 -0.04670 -0.66744 D30 -2.63993 0.00044 0.00000 -0.04126 -0.04142 -2.68135 D31 -2.72711 -0.00081 0.00000 -0.05608 -0.05620 -2.78331 D32 1.39847 -0.00041 0.00000 -0.05202 -0.05199 1.34647 D33 -0.62073 0.00002 0.00000 -0.04665 -0.04671 -0.66744 Item Value Threshold Converged? Maximum Force 0.006623 0.000450 NO RMS Force 0.002403 0.000300 NO Maximum Displacement 0.089640 0.001800 NO RMS Displacement 0.024969 0.001200 NO Predicted change in Energy=-1.136075D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260996 0.728922 0.098605 2 6 0 0.116885 1.427632 0.071329 3 6 0 0.116871 -1.427634 -0.071337 4 6 0 1.260989 -0.728935 -0.098609 5 1 0 2.217461 1.226589 0.241082 6 1 0 0.115801 2.511441 0.173612 7 1 0 0.115774 -2.511441 -0.173631 8 1 0 2.217449 -1.226611 -0.241088 9 6 0 -1.205924 -0.747717 0.195985 10 1 0 -1.442685 -0.855005 1.268893 11 1 0 -2.012815 -1.269693 -0.332454 12 6 0 -1.205918 0.747730 -0.195985 13 1 0 -2.012799 1.269713 0.332464 14 1 0 -1.442688 0.855025 -1.268890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340870 0.000000 3 C 2.447169 2.858828 0.000000 4 C 1.471136 2.447169 1.340870 0.000000 5 H 1.087565 2.116992 3.399262 2.203248 0.000000 6 H 2.120017 1.088625 3.946683 3.447549 2.464218 7 H 3.447549 3.946683 1.088625 2.120017 4.308357 8 H 2.203248 3.399262 2.116992 1.087565 2.500135 9 C 2.876742 2.549021 1.511136 2.484512 3.952150 10 H 3.344890 3.012781 2.134557 3.032459 4.334293 11 H 3.859808 3.460380 2.151439 3.326394 4.945261 12 C 2.484513 1.511136 2.549022 2.876744 3.484230 13 H 3.326391 2.151437 3.460379 3.859806 4.231466 14 H 3.032467 2.134557 3.012788 3.344901 3.976779 6 7 8 9 10 6 H 0.000000 7 H 5.034870 0.000000 8 H 4.308356 2.464220 0.000000 9 C 3.517040 2.234776 3.484230 0.000000 10 H 3.868007 2.693223 3.976772 1.103947 0.000000 11 H 4.368533 2.469424 4.231470 1.096713 1.749665 12 C 2.234775 3.517039 3.952151 1.545964 2.184190 13 H 2.469425 4.368532 4.945259 2.177084 2.390890 14 H 2.693216 3.868009 4.334304 2.184193 3.060155 11 12 13 14 11 H 0.000000 12 C 2.177086 0.000000 13 H 2.625014 1.096713 0.000000 14 H 2.390897 1.103947 1.749664 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 1.265091 0.729784 0.092295 2 6 0 0.120960 1.428200 0.058971 3 6 0 0.121028 -1.428194 -0.058975 4 6 0 1.265127 -0.729725 -0.092293 5 1 0 2.221541 1.228694 0.230460 6 1 0 0.119845 2.512853 0.151868 7 1 0 0.119963 -2.512846 -0.151884 8 1 0 2.221601 -1.228587 -0.230458 9 6 0 -1.201787 -0.746028 0.202450 10 1 0 -1.438546 -0.844032 1.276247 11 1 0 -2.008662 -1.272581 -0.321451 12 6 0 -1.201823 0.745971 -0.202449 13 1 0 -2.008720 1.272485 0.321460 14 1 0 -1.438595 0.843968 -1.276243 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0297481 5.0254004 2.6430582 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1130713277 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2 repeat\chyclohexadiene 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001398 0.000000 -0.000012 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418607764 A.U. after 11 cycles NFock= 11 Conv=0.15D-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 0.001301652 -0.002744935 -0.001189110 2 6 -0.001760282 0.000967146 0.000031899 3 6 -0.001760721 -0.000966920 -0.000031944 4 6 0.001301811 0.002744926 0.001189067 5 1 -0.000188930 0.000494006 0.000201932 6 1 0.000939270 -0.000383725 0.000532261 7 1 0.000939351 0.000383630 -0.000532012 8 1 -0.000188990 -0.000493996 -0.000202012 9 6 -0.000712940 0.000843248 0.000508065 10 1 0.000788289 0.000561579 -0.000213820 11 1 -0.000366778 0.000383327 -0.000023653 12 6 -0.000713309 -0.000843184 -0.000508064 13 1 -0.000366788 -0.000383291 0.000023566 14 1 0.000788365 -0.000561813 0.000213823 ------------------------------------------------------------------- Cartesian Forces: Max 0.002744935 RMS 0.000952546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002059260 RMS 0.000496706 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= -1.19D-03 DEPred=-1.14D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5845D-01 Trust test= 1.05D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01272 0.01481 0.01641 0.01993 Eigenvalues --- 0.02067 0.02349 0.03714 0.03919 0.05402 Eigenvalues --- 0.05905 0.09467 0.09519 0.09752 0.12182 Eigenvalues --- 0.13969 0.15957 0.15996 0.15998 0.20855 Eigenvalues --- 0.21216 0.21999 0.28135 0.30902 0.31013 Eigenvalues --- 0.32240 0.32383 0.32888 0.33075 0.35139 Eigenvalues --- 0.35140 0.35177 0.35194 0.37442 0.53757 Eigenvalues --- 0.56296 RFO step: Lambda=-2.37907358D-04 EMin= 5.04884830D-03 Quartic linear search produced a step of 0.10550. Iteration 1 RMS(Cart)= 0.02043455 RMS(Int)= 0.00023889 Iteration 2 RMS(Cart)= 0.00026660 RMS(Int)= 0.00007485 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53603 R2 2.78004 -0.00206 0.00128 -0.00561 -0.00426 2.77578 R3 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R4 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05647 R5 2.85563 0.00044 0.00186 0.00087 0.00270 2.85833 R6 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53603 R7 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05647 R8 2.85563 0.00044 0.00186 0.00086 0.00270 2.85833 R9 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R10 2.08616 -0.00043 -0.00162 -0.00126 -0.00288 2.08328 R11 2.07249 0.00010 -0.00211 0.00060 -0.00151 2.07098 R12 2.92145 -0.00141 0.00107 -0.00657 -0.00559 2.91586 R13 2.07249 0.00010 -0.00211 0.00060 -0.00151 2.07098 R14 2.08616 -0.00043 -0.00162 -0.00126 -0.00288 2.08328 A1 2.11023 -0.00006 0.00055 -0.00130 -0.00081 2.10942 A2 2.11136 -0.00052 -0.00263 -0.00273 -0.00536 2.10600 A3 2.06126 0.00059 0.00205 0.00426 0.00630 2.06756 A4 2.11498 -0.00108 -0.00224 -0.00562 -0.00782 2.10716 A5 2.11305 0.00010 -0.00155 -0.00219 -0.00390 2.10915 A6 2.05295 0.00099 0.00360 0.00779 0.01142 2.06437 A7 2.11498 -0.00108 -0.00224 -0.00562 -0.00782 2.10716 A8 2.11305 0.00010 -0.00155 -0.00219 -0.00390 2.10915 A9 2.05295 0.00099 0.00360 0.00779 0.01142 2.06437 A10 2.11023 -0.00006 0.00055 -0.00130 -0.00081 2.10942 A11 2.06126 0.00059 0.00205 0.00426 0.00630 2.06756 A12 2.11136 -0.00052 -0.00263 -0.00273 -0.00536 2.10600 A13 1.89224 0.00000 0.00081 -0.00157 -0.00068 1.89156 A14 1.92267 0.00034 -0.00032 0.00657 0.00632 1.92899 A15 1.97184 -0.00007 -0.00072 -0.00598 -0.00700 1.96484 A16 1.83822 0.00028 -0.00107 0.00589 0.00478 1.84300 A17 1.91817 -0.00011 0.00063 -0.00212 -0.00146 1.91670 A18 1.91583 -0.00042 0.00065 -0.00197 -0.00119 1.91464 A19 1.97184 -0.00007 -0.00072 -0.00598 -0.00700 1.96484 A20 1.92266 0.00034 -0.00032 0.00658 0.00633 1.92899 A21 1.89224 0.00000 0.00081 -0.00157 -0.00068 1.89156 A22 1.91583 -0.00041 0.00065 -0.00197 -0.00119 1.91464 A23 1.91817 -0.00011 0.00063 -0.00212 -0.00146 1.91671 A24 1.83822 0.00028 -0.00107 0.00589 0.00479 1.84300 D1 -3.09479 -0.00021 0.00430 -0.00946 -0.00527 -3.10006 D2 -0.02629 -0.00010 0.00011 -0.00963 -0.00950 -0.03579 D3 0.01862 0.00000 0.00106 0.00005 0.00104 0.01966 D4 3.08712 0.00011 -0.00314 -0.00012 -0.00319 3.08393 D5 -0.21020 0.00020 -0.00257 0.00016 -0.00241 -0.21262 D6 2.95878 0.00001 0.00058 -0.00898 -0.00840 2.95038 D7 2.95878 0.00001 0.00058 -0.00898 -0.00841 2.95038 D8 -0.15542 -0.00017 0.00373 -0.01812 -0.01439 -0.16981 D9 0.44826 0.00024 0.00420 0.02742 0.03160 0.47986 D10 2.59787 -0.00010 0.00429 0.02549 0.02974 2.62761 D11 -1.68223 0.00042 0.00330 0.03517 0.03849 -1.64374 D12 -2.76391 0.00026 0.00005 0.02673 0.02670 -2.73721 D13 -0.61429 -0.00008 0.00013 0.02480 0.02484 -0.58945 D14 1.38879 0.00044 -0.00085 0.03447 0.03360 1.42238 D15 -3.09480 -0.00021 0.00431 -0.00946 -0.00526 -3.10006 D16 0.01861 0.00000 0.00106 0.00005 0.00105 0.01966 D17 -0.02630 -0.00010 0.00011 -0.00963 -0.00949 -0.03579 D18 3.08712 0.00011 -0.00314 -0.00012 -0.00319 3.08393 D19 -1.68222 0.00042 0.00330 0.03516 0.03849 -1.64373 D20 2.59789 -0.00010 0.00429 0.02548 0.02973 2.62762 D21 0.44827 0.00024 0.00420 0.02742 0.03159 0.47986 D22 1.38880 0.00044 -0.00086 0.03446 0.03359 1.42239 D23 -0.61428 -0.00008 0.00013 0.02479 0.02483 -0.58944 D24 -2.76389 0.00026 0.00004 0.02672 0.02669 -2.73720 D25 -0.62991 -0.00007 -0.00637 -0.03380 -0.04018 -0.67009 D26 -2.78331 -0.00015 -0.00593 -0.03663 -0.04254 -2.82585 D27 1.48596 -0.00019 -0.00537 -0.04140 -0.04680 1.43916 D28 1.48596 -0.00019 -0.00537 -0.04140 -0.04680 1.43916 D29 -0.66744 -0.00027 -0.00493 -0.04422 -0.04916 -0.71660 D30 -2.68135 -0.00031 -0.00437 -0.04900 -0.05342 -2.73477 D31 -2.78331 -0.00015 -0.00593 -0.03662 -0.04254 -2.82586 D32 1.34647 -0.00022 -0.00549 -0.03945 -0.04490 1.30157 D33 -0.66744 -0.00027 -0.00493 -0.04422 -0.04916 -0.71660 Item Value Threshold Converged? Maximum Force 0.002059 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.067123 0.001800 NO RMS Displacement 0.020479 0.001200 NO Predicted change in Energy=-1.321797D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257941 0.727022 0.104077 2 6 0 0.112446 1.425797 0.080629 3 6 0 0.112431 -1.425797 -0.080634 4 6 0 1.257934 -0.727034 -0.104084 5 1 0 2.210765 1.228695 0.257816 6 1 0 0.118608 2.507803 0.196729 7 1 0 0.118582 -2.507803 -0.196738 8 1 0 2.210752 -1.228717 -0.257826 9 6 0 -1.206550 -0.743360 0.206456 10 1 0 -1.416056 -0.831690 1.285180 11 1 0 -2.027437 -1.266592 -0.296937 12 6 0 -1.206543 0.743374 -0.206456 13 1 0 -2.027422 1.266613 0.296944 14 1 0 -1.416056 0.831708 -1.285178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342012 0.000000 3 C 2.445596 2.856150 0.000000 4 C 1.468881 2.445597 1.342012 0.000000 5 H 1.087743 2.114991 3.400571 2.205388 0.000000 6 H 2.116092 1.088235 3.943372 3.442778 2.452951 7 H 3.442778 3.943371 1.088235 2.116092 4.306422 8 H 2.205388 3.400571 2.114991 1.087743 2.510929 9 C 2.871623 2.541815 1.512565 2.484025 3.945844 10 H 3.312831 2.980522 2.134171 3.015167 4.295870 11 H 3.863809 3.459857 2.156657 3.334962 4.949401 12 C 2.484025 1.512564 2.541816 2.871624 3.482683 13 H 3.334961 2.156656 3.459857 3.863808 4.238537 14 H 3.015170 2.134171 2.980525 3.312836 3.961346 6 7 8 9 10 6 H 0.000000 7 H 5.031016 0.000000 8 H 4.306422 2.452951 0.000000 9 C 3.510869 2.243167 3.482683 0.000000 10 H 3.833032 2.713034 3.961343 1.102425 0.000000 11 H 4.369814 2.481137 4.238539 1.095916 1.751005 12 C 2.243166 3.510869 3.945844 1.543008 2.179380 13 H 2.481137 4.369814 4.949400 2.173019 2.398594 14 H 2.713031 3.833034 4.295875 2.179382 3.061639 11 12 13 14 11 H 0.000000 12 C 2.173020 0.000000 13 H 2.601888 1.095916 0.000000 14 H 2.398598 1.102425 1.751005 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 1.263890 0.728317 0.094763 2 6 0 0.118382 1.426714 0.062368 3 6 0 0.118419 -1.426711 -0.062369 4 6 0 1.263908 -0.728285 -0.094763 5 1 0 2.216704 1.231935 0.242068 6 1 0 0.124524 2.510118 0.164605 7 1 0 0.124589 -2.510115 -0.164609 8 1 0 2.216736 -1.231878 -0.242067 9 6 0 -1.200575 -0.740678 0.215957 10 1 0 -1.410082 -0.815192 1.295723 11 1 0 -2.021452 -1.270327 -0.280696 12 6 0 -1.200595 0.740647 -0.215957 13 1 0 -2.021483 1.270274 0.280700 14 1 0 -1.410107 0.815159 -1.295722 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415390 5.0269272 2.6530499 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2651697196 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2 repeat\chyclohexadiene 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001357 0.000000 0.000005 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418798471 A.U. after 10 cycles NFock= 10 Conv=0.27D-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 0.000602915 -0.001281608 -0.000247961 2 6 -0.000972224 0.000334379 -0.000304349 3 6 -0.000972440 -0.000334361 0.000304327 4 6 0.000603044 0.001281673 0.000247945 5 1 -0.000010637 -0.000048297 0.000119343 6 1 -0.000000506 -0.000165292 0.000299699 7 1 -0.000000523 0.000165328 -0.000299631 8 1 -0.000010646 0.000048281 -0.000119368 9 6 0.000491651 0.000201829 -0.000566048 10 1 0.000338113 0.000339063 0.000644961 11 1 -0.000449175 -0.000178084 -0.000158274 12 6 0.000491495 -0.000201857 0.000566071 13 1 -0.000449201 0.000178130 0.000158194 14 1 0.000338134 -0.000339185 -0.000644910 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281673 RMS 0.000480969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001033970 RMS 0.000247519 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= -1.91D-04 DEPred=-1.32D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.4047D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02112 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05909 0.09306 0.09441 0.09775 0.12119 Eigenvalues --- 0.15939 0.15951 0.15998 0.16173 0.20719 Eigenvalues --- 0.21134 0.21999 0.28051 0.31001 0.31663 Eigenvalues --- 0.32383 0.32868 0.32888 0.34535 0.35140 Eigenvalues --- 0.35147 0.35177 0.35212 0.37850 0.53721 Eigenvalues --- 0.55693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.54908510D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85877 -0.85877 Iteration 1 RMS(Cart)= 0.03205316 RMS(Int)= 0.00056476 Iteration 2 RMS(Cart)= 0.00063800 RMS(Int)= 0.00018136 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53603 0.00066 0.00185 0.00105 0.00299 2.53902 R2 2.77578 -0.00103 -0.00366 -0.00067 -0.00417 2.77162 R3 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R4 2.05647 -0.00013 -0.00063 0.00004 -0.00060 2.05587 R5 2.85833 -0.00039 0.00232 -0.00238 -0.00013 2.85820 R6 2.53603 0.00066 0.00185 0.00105 0.00299 2.53902 R7 2.05647 -0.00013 -0.00063 0.00004 -0.00060 2.05587 R8 2.85833 -0.00039 0.00232 -0.00238 -0.00013 2.85820 R9 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R10 2.08328 0.00054 -0.00247 0.00296 0.00049 2.08377 R11 2.07098 0.00049 -0.00129 0.00150 0.00021 2.07119 R12 2.91586 -0.00050 -0.00480 -0.00040 -0.00537 2.91049 R13 2.07098 0.00049 -0.00129 0.00150 0.00021 2.07119 R14 2.08328 0.00054 -0.00247 0.00295 0.00049 2.08377 A1 2.10942 -0.00005 -0.00070 -0.00101 -0.00190 2.10752 A2 2.10600 0.00005 -0.00461 0.00160 -0.00292 2.10308 A3 2.06756 0.00000 0.00541 -0.00072 0.00479 2.07235 A4 2.10716 -0.00003 -0.00672 0.00361 -0.00290 2.10426 A5 2.10915 -0.00003 -0.00335 -0.00351 -0.00726 2.10189 A6 2.06437 0.00007 0.00981 0.00012 0.01012 2.07449 A7 2.10716 -0.00003 -0.00672 0.00361 -0.00290 2.10426 A8 2.10915 -0.00003 -0.00335 -0.00351 -0.00726 2.10189 A9 2.06437 0.00007 0.00981 0.00012 0.01012 2.07449 A10 2.10942 -0.00005 -0.00070 -0.00101 -0.00190 2.10752 A11 2.06756 0.00000 0.00541 -0.00072 0.00479 2.07235 A12 2.10600 0.00005 -0.00461 0.00160 -0.00292 2.10308 A13 1.89156 0.00004 -0.00058 -0.00023 -0.00067 1.89089 A14 1.92899 0.00000 0.00543 0.00086 0.00652 1.93551 A15 1.96484 0.00004 -0.00601 -0.00401 -0.01077 1.95408 A16 1.84300 0.00017 0.00411 0.00228 0.00629 1.84929 A17 1.91670 -0.00017 -0.00126 -0.00166 -0.00283 1.91387 A18 1.91464 -0.00007 -0.00102 0.00309 0.00237 1.91701 A19 1.96484 0.00004 -0.00601 -0.00401 -0.01077 1.95407 A20 1.92899 0.00000 0.00543 0.00086 0.00652 1.93551 A21 1.89156 0.00004 -0.00058 -0.00023 -0.00067 1.89089 A22 1.91464 -0.00007 -0.00102 0.00309 0.00237 1.91701 A23 1.91671 -0.00017 -0.00126 -0.00166 -0.00283 1.91387 A24 1.84300 0.00017 0.00411 0.00228 0.00629 1.84929 D1 -3.10006 -0.00002 -0.00452 0.00396 -0.00063 -3.10069 D2 -0.03579 0.00006 -0.00816 0.00724 -0.00090 -0.03669 D3 0.01966 -0.00002 0.00090 -0.00287 -0.00201 0.01765 D4 3.08393 0.00007 -0.00274 0.00041 -0.00228 3.08164 D5 -0.21262 -0.00007 -0.00207 -0.02011 -0.02210 -0.23472 D6 2.95038 -0.00008 -0.00721 -0.01346 -0.02065 2.92973 D7 2.95038 -0.00008 -0.00722 -0.01346 -0.02065 2.92973 D8 -0.16981 -0.00009 -0.01236 -0.00681 -0.01920 -0.18901 D9 0.47986 0.00007 0.02713 0.01548 0.04252 0.52237 D10 2.62761 0.00000 0.02554 0.01725 0.04266 2.67027 D11 -1.64374 0.00023 0.03306 0.02033 0.05340 -1.59033 D12 -2.73721 0.00014 0.02293 0.01884 0.04170 -2.69550 D13 -0.58945 0.00008 0.02134 0.02061 0.04184 -0.54761 D14 1.42238 0.00031 0.02885 0.02369 0.05259 1.47497 D15 -3.10006 -0.00002 -0.00451 0.00396 -0.00063 -3.10069 D16 0.01966 -0.00002 0.00090 -0.00287 -0.00201 0.01765 D17 -0.03579 0.00006 -0.00815 0.00724 -0.00090 -0.03669 D18 3.08393 0.00007 -0.00274 0.00041 -0.00228 3.08165 D19 -1.64373 0.00023 0.03305 0.02033 0.05339 -1.59034 D20 2.62762 0.00000 0.02553 0.01725 0.04265 2.67027 D21 0.47986 0.00007 0.02713 0.01548 0.04251 0.52237 D22 1.42239 0.00031 0.02884 0.02369 0.05258 1.47497 D23 -0.58944 0.00008 0.02133 0.02061 0.04183 -0.54761 D24 -2.73720 0.00014 0.02292 0.01884 0.04169 -2.69551 D25 -0.67009 -0.00012 -0.03451 -0.02678 -0.06124 -0.73133 D26 -2.82585 -0.00010 -0.03654 -0.02733 -0.06381 -2.88966 D27 1.43916 -0.00017 -0.04019 -0.03091 -0.07113 1.36803 D28 1.43916 -0.00017 -0.04019 -0.03091 -0.07113 1.36803 D29 -0.71660 -0.00014 -0.04222 -0.03146 -0.07370 -0.79030 D30 -2.73477 -0.00021 -0.04588 -0.03503 -0.08102 -2.81580 D31 -2.82586 -0.00010 -0.03653 -0.02733 -0.06380 -2.88966 D32 1.30157 -0.00007 -0.03856 -0.02789 -0.06637 1.23520 D33 -0.71660 -0.00014 -0.04222 -0.03146 -0.07370 -0.79030 Item Value Threshold Converged? Maximum Force 0.001034 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.105923 0.001800 NO RMS Displacement 0.032177 0.001200 NO Predicted change in Energy=-9.280645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252163 0.723912 0.117161 2 6 0 0.105443 1.423709 0.093467 3 6 0 0.105428 -1.423709 -0.093470 4 6 0 1.252155 -0.723923 -0.117172 5 1 0 2.201735 1.225810 0.289570 6 1 0 0.113067 2.503001 0.229988 7 1 0 0.113041 -2.503002 -0.229988 8 1 0 2.201721 -1.225831 -0.289584 9 6 0 -1.204580 -0.737106 0.222915 10 1 0 -1.372989 -0.795540 1.311093 11 1 0 -2.045122 -1.265924 -0.240888 12 6 0 -1.204574 0.737120 -0.222914 13 1 0 -2.045108 1.265946 0.240891 14 1 0 -1.372985 0.795554 -1.311092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343594 0.000000 3 C 2.443694 2.853548 0.000000 4 C 1.466676 2.443694 1.343594 0.000000 5 H 1.087802 2.114724 3.400172 2.206490 0.000000 6 H 2.115521 1.087919 3.940017 3.439634 2.448939 7 H 3.439634 3.940018 1.087919 2.115521 4.305417 8 H 2.206490 3.400173 2.114724 1.087802 2.519120 9 C 2.860305 2.530226 1.512496 2.480198 3.931980 10 H 3.259698 2.931457 2.133802 2.989390 4.231786 11 H 3.867781 3.459891 2.161364 3.343816 4.952364 12 C 2.480198 1.512497 2.530226 2.860305 3.479137 13 H 3.343816 2.161364 3.459891 3.867781 4.247312 14 H 2.989388 2.133802 2.931456 3.259696 3.940286 6 7 8 9 10 6 H 0.000000 7 H 5.027091 0.000000 8 H 4.305418 2.448938 0.000000 9 C 3.497791 2.249363 3.479137 0.000000 10 H 3.775914 2.738365 3.940288 1.102682 0.000000 11 H 4.368558 2.487599 4.247311 1.096025 1.755468 12 C 2.249363 3.497792 3.931980 1.540165 2.174991 13 H 2.487598 4.368558 4.952365 2.172332 2.418015 14 H 2.738367 3.775915 4.231784 2.174991 3.067154 11 12 13 14 11 H 0.000000 12 C 2.172332 0.000000 13 H 2.577300 1.096025 0.000000 14 H 2.418015 1.102682 1.755468 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 1.260579 0.726073 0.102962 2 6 0 0.113856 1.425267 0.065560 3 6 0 0.113853 -1.425267 -0.065559 4 6 0 1.260577 -0.726075 -0.102962 5 1 0 2.210148 1.231256 0.265507 6 1 0 0.121475 2.507026 0.180911 7 1 0 0.121471 -2.507027 -0.180906 8 1 0 2.210145 -1.231261 -0.265507 9 6 0 -1.196159 -0.732603 0.237312 10 1 0 -1.364570 -0.769708 1.326426 11 1 0 -2.036697 -1.270409 -0.216044 12 6 0 -1.196157 0.732606 -0.237313 13 1 0 -2.036695 1.270413 0.216042 14 1 0 -1.364566 0.769710 -1.326426 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529742 5.0397301 2.6714206 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5271725741 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2 repeat\chyclohexadiene 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002198 0.000000 0.000007 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418898325 A.U. after 10 cycles NFock= 10 Conv=0.66D-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 -0.000203568 0.000503562 -0.000099091 2 6 0.000402839 -0.000268690 -0.000305470 3 6 0.000402934 0.000268611 0.000305482 4 6 -0.000203570 -0.000503517 0.000099130 5 1 0.000148842 -0.000381726 0.000094911 6 1 -0.000469288 -0.000028158 0.000110278 7 1 -0.000469349 0.000028220 -0.000110354 8 1 0.000148854 0.000381715 -0.000094907 9 6 0.000404542 -0.000129048 -0.000860666 10 1 -0.000129358 0.000195352 0.000524412 11 1 -0.000154056 -0.000229280 -0.000065007 12 6 0.000404653 0.000128993 0.000860688 13 1 -0.000154069 0.000229300 0.000064998 14 1 -0.000129406 -0.000195334 -0.000524406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000860688 RMS 0.000336245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000526250 RMS 0.000192233 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -9.99D-05 DEPred=-9.28D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 9.0895D-01 8.0458D-01 Trust test= 1.08D+00 RLast= 2.68D-01 DXMaxT set to 8.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01457 0.01631 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09110 0.09332 0.09745 0.12027 Eigenvalues --- 0.15949 0.15963 0.15997 0.17853 0.20517 Eigenvalues --- 0.21003 0.21999 0.27902 0.30977 0.31596 Eigenvalues --- 0.32383 0.32888 0.32920 0.35090 0.35140 Eigenvalues --- 0.35177 0.35183 0.35459 0.37400 0.53662 Eigenvalues --- 0.55675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.73645630D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19823 -0.49519 0.29696 Iteration 1 RMS(Cart)= 0.00254343 RMS(Int)= 0.00004336 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00004294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53902 -0.00007 -0.00005 -0.00014 -0.00022 2.53881 R2 2.77162 0.00007 0.00044 -0.00012 0.00028 2.77189 R3 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R4 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R5 2.85820 -0.00026 -0.00083 0.00045 -0.00036 2.85784 R6 2.53902 -0.00007 -0.00005 -0.00014 -0.00022 2.53881 R7 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R8 2.85820 -0.00026 -0.00083 0.00045 -0.00036 2.85784 R9 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R10 2.08377 0.00053 0.00095 0.00043 0.00138 2.08515 R11 2.07119 0.00026 0.00049 -0.00001 0.00048 2.07167 R12 2.91049 -0.00015 0.00059 -0.00132 -0.00068 2.90981 R13 2.07119 0.00026 0.00049 -0.00001 0.00048 2.07167 R14 2.08377 0.00053 0.00095 0.00043 0.00138 2.08515 A1 2.10752 -0.00004 -0.00014 -0.00017 -0.00027 2.10725 A2 2.10308 0.00043 0.00101 0.00160 0.00260 2.10568 A3 2.07235 -0.00039 -0.00092 -0.00133 -0.00227 2.07008 A4 2.10426 0.00045 0.00175 0.00101 0.00271 2.10696 A5 2.10189 0.00001 -0.00028 0.00034 0.00015 2.10203 A6 2.07449 -0.00046 -0.00138 -0.00104 -0.00248 2.07201 A7 2.10426 0.00045 0.00175 0.00101 0.00271 2.10696 A8 2.10189 0.00001 -0.00028 0.00034 0.00015 2.10203 A9 2.07449 -0.00046 -0.00139 -0.00104 -0.00248 2.07201 A10 2.10752 -0.00004 -0.00014 -0.00017 -0.00027 2.10725 A11 2.07235 -0.00039 -0.00092 -0.00133 -0.00227 2.07008 A12 2.10308 0.00043 0.00101 0.00160 0.00260 2.10568 A13 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A14 1.93551 -0.00006 -0.00059 0.00046 -0.00018 1.93533 A15 1.95408 0.00005 -0.00006 -0.00012 0.00000 1.95407 A16 1.84929 0.00002 -0.00017 0.00015 0.00000 1.84930 A17 1.91387 -0.00018 -0.00013 -0.00205 -0.00220 1.91167 A18 1.91701 0.00008 0.00082 0.00045 0.00120 1.91821 A19 1.95407 0.00005 -0.00006 -0.00012 0.00000 1.95407 A20 1.93551 -0.00006 -0.00059 0.00046 -0.00018 1.93533 A21 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A22 1.91701 0.00008 0.00082 0.00045 0.00120 1.91821 A23 1.91387 -0.00018 -0.00013 -0.00205 -0.00220 1.91167 A24 1.84929 0.00002 -0.00017 0.00015 0.00000 1.84930 D1 -3.10069 -0.00001 0.00144 -0.00614 -0.00469 -3.10538 D2 -0.03669 0.00003 0.00264 -0.00149 0.00114 -0.03555 D3 0.01765 0.00002 -0.00071 -0.00063 -0.00133 0.01632 D4 3.08164 0.00006 0.00049 0.00401 0.00451 3.08615 D5 -0.23472 -0.00002 -0.00366 0.00210 -0.00159 -0.23631 D6 2.92973 -0.00006 -0.00160 -0.00335 -0.00495 2.92478 D7 2.92973 -0.00006 -0.00160 -0.00335 -0.00495 2.92478 D8 -0.18901 -0.00010 0.00047 -0.00880 -0.00831 -0.19732 D9 0.52237 -0.00006 -0.00096 0.00069 -0.00025 0.52212 D10 2.67027 0.00004 -0.00038 0.00152 0.00118 2.67145 D11 -1.59033 0.00008 -0.00084 0.00260 0.00175 -1.58859 D12 -2.69550 0.00003 0.00034 0.00535 0.00569 -2.68981 D13 -0.54761 0.00013 0.00092 0.00618 0.00712 -0.54049 D14 1.47497 0.00017 0.00045 0.00726 0.00769 1.48266 D15 -3.10069 -0.00001 0.00144 -0.00614 -0.00469 -3.10538 D16 0.01765 0.00002 -0.00071 -0.00063 -0.00133 0.01632 D17 -0.03669 0.00003 0.00264 -0.00149 0.00114 -0.03555 D18 3.08165 0.00006 0.00049 0.00401 0.00450 3.08615 D19 -1.59034 0.00008 -0.00084 0.00260 0.00175 -1.58859 D20 2.67027 0.00004 -0.00038 0.00153 0.00118 2.67145 D21 0.52237 -0.00006 -0.00095 0.00069 -0.00025 0.52212 D22 1.47497 0.00017 0.00045 0.00726 0.00769 1.48266 D23 -0.54761 0.00013 0.00092 0.00618 0.00712 -0.54049 D24 -2.69551 0.00003 0.00034 0.00535 0.00570 -2.68981 D25 -0.73133 0.00003 -0.00021 0.00003 -0.00020 -0.73153 D26 -2.88966 0.00002 -0.00002 -0.00080 -0.00084 -2.89050 D27 1.36803 0.00005 -0.00020 -0.00006 -0.00026 1.36776 D28 1.36803 0.00005 -0.00020 -0.00006 -0.00026 1.36776 D29 -0.79030 0.00004 -0.00001 -0.00090 -0.00091 -0.79121 D30 -2.81580 0.00007 -0.00020 -0.00016 -0.00033 -2.81613 D31 -2.88966 0.00002 -0.00001 -0.00080 -0.00084 -2.89050 D32 1.23520 0.00000 0.00018 -0.00164 -0.00148 1.23372 D33 -0.79030 0.00004 -0.00001 -0.00090 -0.00091 -0.79121 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.007200 0.001800 NO RMS Displacement 0.002546 0.001200 NO Predicted change in Energy=-7.218497D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252515 0.724004 0.117045 2 6 0 0.105815 1.423576 0.092255 3 6 0 0.105800 -1.423576 -0.092259 4 6 0 1.252507 -0.724016 -0.117055 5 1 0 2.202849 1.223133 0.293025 6 1 0 0.109813 2.502376 0.232605 7 1 0 0.109787 -2.502376 -0.232607 8 1 0 2.202836 -1.223154 -0.293039 9 6 0 -1.203993 -0.736724 0.223561 10 1 0 -1.372476 -0.791730 1.312646 11 1 0 -2.044807 -1.267035 -0.238644 12 6 0 -1.203987 0.736737 -0.223560 13 1 0 -2.044793 1.267057 0.238648 14 1 0 -1.372472 0.791744 -1.312644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343479 0.000000 3 C 2.443536 2.853125 0.000000 4 C 1.466822 2.443536 1.343479 0.000000 5 H 1.087765 2.116138 3.398695 2.205154 0.000000 6 H 2.117009 1.087898 3.939372 3.440584 2.453755 7 H 3.440584 3.939372 1.087898 2.117009 4.305417 8 H 2.205154 3.398695 2.116138 1.087765 2.515510 9 C 2.859984 2.529770 1.512306 2.480036 3.930959 10 H 3.258449 2.929552 2.135014 2.989843 4.228740 11 H 3.868215 3.460355 2.161260 3.343940 4.952392 12 C 2.480035 1.512306 2.529770 2.859984 3.479939 13 H 3.343940 2.161260 3.460355 3.868215 4.248217 14 H 2.989842 2.135014 2.929551 3.258447 3.942993 6 7 8 9 10 6 H 0.000000 7 H 5.026328 0.000000 8 H 4.305417 2.453755 0.000000 9 C 3.495417 2.247585 3.479939 0.000000 10 H 3.770252 2.740661 3.942994 1.103411 0.000000 11 H 4.367255 2.483622 4.248217 1.096280 1.756258 12 C 2.247585 3.495417 3.930959 1.539806 2.173598 13 H 2.483622 4.367256 4.952392 2.173087 2.417454 14 H 2.740662 3.770252 4.228739 2.173597 3.065866 11 12 13 14 11 H 0.000000 12 C 2.173087 0.000000 13 H 2.578648 1.096280 0.000000 14 H 2.417453 1.103411 1.756258 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 1.260634 0.726155 0.102890 2 6 0 0.113932 1.425106 0.064442 3 6 0 0.113925 -1.425107 -0.064442 4 6 0 1.260630 -0.726161 -0.102890 5 1 0 2.210966 1.228627 0.269092 6 1 0 0.117927 2.506441 0.183700 7 1 0 0.117915 -2.506441 -0.183698 8 1 0 2.210960 -1.228637 -0.269092 9 6 0 -1.195871 -0.732222 0.237904 10 1 0 -1.364355 -0.765952 1.327854 11 1 0 -2.036682 -1.271459 -0.213860 12 6 0 -1.195867 0.732227 -0.237904 13 1 0 -2.036676 1.271469 0.213859 14 1 0 -1.364351 0.765957 -1.327854 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545932 5.0394484 2.6722043 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5390836530 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2 repeat\chyclohexadiene 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000160 0.000000 0.000001 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418910088 A.U. after 8 cycles NFock= 8 Conv=0.59D-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 -0.000162253 0.000290934 0.000133130 2 6 0.000188097 -0.000105420 -0.000034486 3 6 0.000188130 0.000105360 0.000034505 4 6 -0.000162270 -0.000290913 -0.000133118 5 1 0.000051916 -0.000111208 0.000009775 6 1 -0.000149244 -0.000003092 -0.000011337 7 1 -0.000149261 0.000003110 0.000011300 8 1 0.000051923 0.000111209 -0.000009771 9 6 0.000105984 0.000005584 -0.000039933 10 1 -0.000015880 -0.000015411 0.000134005 11 1 -0.000018623 -0.000077892 -0.000017310 12 6 0.000106018 -0.000005592 0.000039930 13 1 -0.000018638 0.000077898 0.000017313 14 1 -0.000015899 0.000015433 -0.000134001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290934 RMS 0.000109537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151745 RMS 0.000064350 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.18D-05 DEPred=-7.22D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 1.3531D+00 7.2377D-02 Trust test= 1.63D+00 RLast= 2.41D-02 DXMaxT set to 8.05D-01 ITU= 1 1 1 1 0 DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 22326268 trying DSYEV. Eigenvalues --- 0.00227 0.01277 0.01330 0.01633 0.01980 Eigenvalues --- 0.02213 0.02345 0.03810 0.04208 0.05462 Eigenvalues --- 0.06007 0.09206 0.09330 0.09682 0.12029 Eigenvalues --- 0.12769 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20955 0.21999 0.28082 0.30977 0.31629 Eigenvalues --- 0.32383 0.32409 0.32888 0.33340 0.35140 Eigenvalues --- 0.35141 0.35177 0.35214 0.37296 0.53660 Eigenvalues --- 0.56025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.29053085D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13262 0.02280 -0.33456 0.17913 Iteration 1 RMS(Cart)= 0.00226135 RMS(Int)= 0.00002051 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00002037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R2 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R3 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R4 2.05583 0.00000 0.00003 -0.00007 -0.00004 2.05579 R5 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R6 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R7 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05579 R8 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R9 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R10 2.08515 0.00013 0.00077 -0.00023 0.00055 2.08569 R11 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 R12 2.90981 0.00005 0.00008 -0.00020 -0.00011 2.90971 R13 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 R14 2.08515 0.00013 0.00077 -0.00023 0.00055 2.08569 A1 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A2 2.10568 0.00013 0.00085 0.00041 0.00126 2.10694 A3 2.07008 -0.00012 -0.00069 -0.00027 -0.00095 2.06913 A4 2.10696 0.00015 0.00131 0.00015 0.00144 2.10840 A5 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10167 A6 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A7 2.10696 0.00015 0.00131 0.00015 0.00144 2.10840 A8 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10167 A9 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A10 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A11 2.07008 -0.00012 -0.00069 -0.00027 -0.00095 2.06913 A12 2.10568 0.00013 0.00085 0.00041 0.00126 2.10694 A13 1.89202 0.00001 0.00017 0.00029 0.00044 1.89246 A14 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A15 1.95407 -0.00001 -0.00042 -0.00036 -0.00070 1.95338 A16 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A17 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A18 1.91821 0.00003 0.00074 -0.00018 0.00053 1.91875 A19 1.95407 -0.00001 -0.00042 -0.00036 -0.00070 1.95338 A20 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A21 1.89202 0.00001 0.00017 0.00029 0.00044 1.89246 A22 1.91821 0.00003 0.00074 -0.00018 0.00053 1.91875 A23 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A24 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 D1 -3.10538 0.00003 0.00022 -0.00001 0.00022 -3.10517 D2 -0.03555 0.00003 0.00171 0.00005 0.00176 -0.03379 D3 0.01632 0.00000 -0.00068 0.00021 -0.00046 0.01586 D4 3.08615 0.00000 0.00081 0.00027 0.00108 3.08723 D5 -0.23631 -0.00007 -0.00321 -0.00062 -0.00385 -0.24016 D6 2.92478 -0.00004 -0.00236 -0.00085 -0.00322 2.92156 D7 2.92478 -0.00004 -0.00236 -0.00085 -0.00321 2.92156 D8 -0.19732 -0.00001 -0.00151 -0.00107 -0.00258 -0.19990 D9 0.52212 0.00001 0.00091 0.00101 0.00193 0.52405 D10 2.67145 0.00002 0.00146 0.00036 0.00183 2.67328 D11 -1.58859 -0.00001 0.00164 0.00039 0.00202 -1.58657 D12 -2.68981 0.00002 0.00245 0.00108 0.00353 -2.68628 D13 -0.54049 0.00003 0.00300 0.00043 0.00344 -0.53705 D14 1.48266 0.00000 0.00317 0.00046 0.00363 1.48629 D15 -3.10538 0.00003 0.00022 -0.00001 0.00021 -3.10517 D16 0.01632 0.00000 -0.00068 0.00021 -0.00046 0.01586 D17 -0.03555 0.00003 0.00171 0.00005 0.00175 -0.03379 D18 3.08615 0.00000 0.00081 0.00027 0.00108 3.08723 D19 -1.58859 -0.00001 0.00164 0.00039 0.00202 -1.58657 D20 2.67145 0.00002 0.00146 0.00036 0.00183 2.67328 D21 0.52212 0.00001 0.00092 0.00101 0.00193 0.52405 D22 1.48266 0.00000 0.00318 0.00046 0.00363 1.48629 D23 -0.54049 0.00003 0.00300 0.00043 0.00344 -0.53705 D24 -2.68981 0.00002 0.00245 0.00108 0.00353 -2.68628 D25 -0.73153 -0.00005 -0.00235 -0.00139 -0.00375 -0.73528 D26 -2.89050 -0.00001 -0.00241 -0.00073 -0.00314 -2.89365 D27 1.36776 -0.00003 -0.00271 -0.00091 -0.00362 1.36415 D28 1.36776 -0.00003 -0.00271 -0.00091 -0.00362 1.36415 D29 -0.79121 0.00001 -0.00277 -0.00025 -0.00301 -0.79422 D30 -2.81613 -0.00001 -0.00307 -0.00043 -0.00348 -2.81961 D31 -2.89050 -0.00001 -0.00241 -0.00073 -0.00314 -2.89365 D32 1.23372 0.00003 -0.00247 -0.00006 -0.00254 1.23118 D33 -0.79121 0.00001 -0.00277 -0.00025 -0.00301 -0.79422 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006551 0.001800 NO RMS Displacement 0.002262 0.001200 NO Predicted change in Energy=-1.727135D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252163 0.723927 0.118334 2 6 0 0.105618 1.423474 0.092508 3 6 0 0.105603 -1.423474 -0.092512 4 6 0 1.252155 -0.723938 -0.118344 5 1 0 2.202864 1.221637 0.296298 6 1 0 0.107801 2.502064 0.234356 7 1 0 0.107774 -2.502064 -0.234360 8 1 0 2.202851 -1.221659 -0.296312 9 6 0 -1.203505 -0.736304 0.224845 10 1 0 -1.370240 -0.789373 1.314587 11 1 0 -2.044984 -1.267648 -0.235177 12 6 0 -1.203498 0.736317 -0.224844 13 1 0 -2.044970 1.267670 0.235182 14 1 0 -1.370237 0.789387 -1.314586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343354 0.000000 3 C 2.443437 2.852954 0.000000 4 C 1.467082 2.443437 1.343354 0.000000 5 H 1.087759 2.116769 3.397983 2.204777 0.000000 6 H 2.117735 1.087880 3.939124 3.441081 2.456140 7 H 3.441081 3.939124 1.087880 2.117735 4.305456 8 H 2.204777 3.397984 2.116769 1.087759 2.514137 9 C 2.859008 2.529023 1.512178 2.479556 3.929630 10 H 3.255472 2.927171 2.135446 2.989069 4.224707 11 H 3.868142 3.460434 2.160940 3.343710 4.952093 12 C 2.479556 1.512178 2.529023 2.859007 3.480005 13 H 3.343710 2.160940 3.460434 3.868142 4.248524 14 H 2.989068 2.135446 2.927170 3.255471 3.943202 6 7 8 9 10 6 H 0.000000 7 H 5.026032 0.000000 8 H 4.305456 2.456139 0.000000 9 C 3.493800 2.246827 3.480005 0.000000 10 H 3.766306 2.741729 3.943203 1.103701 0.000000 11 H 4.366426 2.481562 4.248523 1.096373 1.756644 12 C 2.246827 3.493800 3.929630 1.539751 2.173794 13 H 2.481562 4.366426 4.952093 2.173495 2.419050 14 H 2.741729 3.766306 4.224707 2.173794 3.066763 11 12 13 14 11 H 0.000000 12 C 2.173495 0.000000 13 H 2.578580 1.096373 0.000000 14 H 2.419050 1.103701 1.756644 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 1.260295 0.726136 0.103953 2 6 0 0.113748 1.425029 0.064250 3 6 0 0.113743 -1.425029 -0.064250 4 6 0 1.260293 -0.726140 -0.103953 5 1 0 2.210994 1.227282 0.272009 6 1 0 0.115926 2.506221 0.184671 7 1 0 0.115918 -2.506222 -0.184671 8 1 0 2.210990 -1.227290 -0.272009 9 6 0 -1.195368 -0.731703 0.239408 10 1 0 -1.362106 -0.763141 1.329989 11 1 0 -2.036845 -1.272072 -0.209983 12 6 0 -1.195366 0.731707 -0.239408 13 1 0 -2.036840 1.272079 0.209983 14 1 0 -1.362103 0.763146 -1.329989 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548304 5.0408578 2.6736264 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5574610919 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2 repeat\chyclohexadiene 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000135 0.000000 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911806 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 -0.000030113 0.000092257 0.000010024 2 6 0.000053619 0.000003556 0.000023836 3 6 0.000053625 -0.000003577 -0.000023834 4 6 -0.000030125 -0.000092256 -0.000010023 5 1 0.000004126 -0.000007444 0.000002053 6 1 -0.000000087 0.000007524 -0.000005795 7 1 -0.000000086 -0.000007521 0.000005786 8 1 0.000004130 0.000007446 -0.000002049 9 6 -0.000044850 0.000043914 0.000053693 10 1 0.000010342 0.000001085 -0.000034002 11 1 0.000006964 -0.000006470 0.000005932 12 6 -0.000044845 -0.000043910 -0.000053696 13 1 0.000006960 0.000006465 -0.000005927 14 1 0.000010339 -0.000001069 0.000034002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092257 RMS 0.000031888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070948 RMS 0.000014036 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.72D-06 DEPred=-1.73D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 1.3531D+00 4.8377D-02 Trust test= 9.95D-01 RLast= 1.61D-02 DXMaxT set to 8.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01335 0.01634 0.01975 Eigenvalues --- 0.02229 0.02346 0.03814 0.04228 0.05462 Eigenvalues --- 0.05997 0.09006 0.09324 0.09584 0.12025 Eigenvalues --- 0.12289 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20942 0.21999 0.28064 0.30974 0.31660 Eigenvalues --- 0.32383 0.32888 0.32981 0.33235 0.35139 Eigenvalues --- 0.35140 0.35177 0.35215 0.38155 0.53656 Eigenvalues --- 0.55710 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.68404905D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25390 -0.28519 0.01605 0.05081 -0.03557 Iteration 1 RMS(Cart)= 0.00077831 RMS(Int)= 0.00000657 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R2 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R3 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R4 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R5 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R6 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R7 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R8 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R9 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R10 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R11 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R12 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R13 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R14 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 A1 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A2 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A3 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A4 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A5 2.10167 -0.00001 -0.00013 -0.00006 -0.00020 2.10146 A6 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A7 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A8 2.10167 -0.00001 -0.00013 -0.00006 -0.00020 2.10146 A9 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A10 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A11 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A12 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A13 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A14 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A15 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A16 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A17 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A18 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A19 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A20 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A21 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A22 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A23 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A24 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 D1 -3.10517 0.00001 0.00002 0.00010 0.00012 -3.10504 D2 -0.03379 0.00000 0.00009 -0.00005 0.00004 -0.03376 D3 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01600 D4 3.08723 0.00000 0.00005 0.00001 0.00006 3.08729 D5 -0.24016 0.00000 -0.00068 0.00005 -0.00063 -0.24079 D6 2.92156 0.00000 -0.00065 -0.00001 -0.00065 2.92091 D7 2.92156 0.00000 -0.00065 -0.00001 -0.00065 2.92091 D8 -0.19990 0.00000 -0.00061 -0.00007 -0.00068 -0.20058 D9 0.52405 0.00000 0.00097 0.00007 0.00104 0.52510 D10 2.67328 0.00001 0.00084 0.00023 0.00106 2.67434 D11 -1.58657 0.00000 0.00101 0.00020 0.00121 -1.58536 D12 -2.68628 0.00000 0.00103 -0.00007 0.00096 -2.68532 D13 -0.53705 0.00000 0.00090 0.00008 0.00098 -0.53607 D14 1.48629 0.00000 0.00107 0.00005 0.00113 1.48742 D15 -3.10517 0.00001 0.00002 0.00010 0.00012 -3.10504 D16 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01600 D17 -0.03379 0.00000 0.00009 -0.00005 0.00004 -0.03376 D18 3.08723 0.00000 0.00005 0.00001 0.00006 3.08729 D19 -1.58657 0.00000 0.00101 0.00020 0.00121 -1.58536 D20 2.67328 0.00001 0.00084 0.00023 0.00106 2.67434 D21 0.52405 0.00000 0.00097 0.00007 0.00104 0.52510 D22 1.48629 0.00000 0.00107 0.00005 0.00113 1.48742 D23 -0.53705 0.00000 0.00090 0.00008 0.00098 -0.53607 D24 -2.68628 0.00000 0.00103 -0.00007 0.00096 -2.68532 D25 -0.73528 -0.00001 -0.00144 -0.00011 -0.00155 -0.73683 D26 -2.89365 0.00000 -0.00131 -0.00017 -0.00148 -2.89512 D27 1.36415 -0.00001 -0.00149 -0.00019 -0.00168 1.36246 D28 1.36415 -0.00001 -0.00149 -0.00019 -0.00168 1.36246 D29 -0.79422 0.00000 -0.00136 -0.00025 -0.00161 -0.79583 D30 -2.81961 0.00000 -0.00154 -0.00027 -0.00182 -2.82143 D31 -2.89365 0.00000 -0.00131 -0.00017 -0.00148 -2.89512 D32 1.23118 0.00000 -0.00118 -0.00023 -0.00141 1.22977 D33 -0.79422 0.00000 -0.00136 -0.00025 -0.00161 -0.79583 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002606 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-5.158355D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252011 0.723928 0.118693 2 6 0 0.105483 1.423470 0.092833 3 6 0 0.105468 -1.423470 -0.092837 4 6 0 1.252003 -0.723939 -0.118702 5 1 0 2.202714 1.221440 0.297209 6 1 0 0.107523 2.502017 0.235072 7 1 0 0.107497 -2.502017 -0.235076 8 1 0 2.202700 -1.221461 -0.297222 9 6 0 -1.203456 -0.736131 0.225264 10 1 0 -1.369251 -0.788494 1.315132 11 1 0 -2.045305 -1.267716 -0.233798 12 6 0 -1.203450 0.736145 -0.225263 13 1 0 -2.045291 1.267738 0.233803 14 1 0 -1.369249 0.788509 -1.315130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343337 0.000000 3 C 2.443486 2.852989 0.000000 4 C 1.467200 2.443486 1.343337 0.000000 5 H 1.087760 2.116828 3.397959 2.204843 0.000000 6 H 2.117781 1.087887 3.939160 3.441189 2.456331 7 H 3.441189 3.939160 1.087887 2.117781 4.305507 8 H 2.204843 3.397959 2.116828 1.087760 2.514183 9 C 2.858750 2.528782 1.512252 2.479464 3.929282 10 H 3.254213 2.926028 2.135502 2.988481 4.223143 11 H 3.868228 3.460500 2.161007 3.343827 4.952123 12 C 2.479464 1.512252 2.528782 2.858750 3.480005 13 H 3.343827 2.161007 3.460500 3.868228 4.248730 14 H 2.988481 2.135502 2.926028 3.254212 3.942839 6 7 8 9 10 6 H 0.000000 7 H 5.026072 0.000000 8 H 4.305507 2.456331 0.000000 9 C 3.493475 2.246967 3.480005 0.000000 10 H 3.764950 2.742278 3.942839 1.103649 0.000000 11 H 4.366394 2.481542 4.248730 1.096371 1.756669 12 C 2.246967 3.493475 3.929282 1.539666 2.173667 13 H 2.481542 4.366394 4.952123 2.173534 2.419585 14 H 2.742278 3.764950 4.223142 2.173667 3.066792 11 12 13 14 11 H 0.000000 12 C 2.173534 0.000000 13 H 2.578213 1.096371 0.000000 14 H 2.419585 1.103649 1.756669 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 1.260196 0.726164 0.104181 2 6 0 0.113665 1.425044 0.064321 3 6 0 0.113663 -1.425044 -0.064320 4 6 0 1.260195 -0.726165 -0.104181 5 1 0 2.210896 1.227154 0.272705 6 1 0 0.115700 2.506221 0.184940 7 1 0 0.115697 -2.506222 -0.184940 8 1 0 2.210895 -1.227157 -0.272705 9 6 0 -1.195265 -0.731480 0.239955 10 1 0 -1.361062 -0.762015 1.330652 11 1 0 -2.037110 -1.272152 -0.208376 12 6 0 -1.195264 0.731482 -0.239955 13 1 0 -2.037108 1.272155 0.208375 14 1 0 -1.361061 0.762017 -1.330652 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547718 5.0411560 2.6739996 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609487814 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2 repeat\chyclohexadiene 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 0.000000 -0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-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 -0.000007862 0.000016791 0.000001027 2 6 0.000016815 0.000000042 -0.000000797 3 6 0.000016817 -0.000000047 0.000000802 4 6 -0.000007864 -0.000016792 -0.000001024 5 1 0.000001287 -0.000002002 -0.000001831 6 1 0.000001320 -0.000000246 -0.000003150 7 1 0.000001320 0.000000247 0.000003146 8 1 0.000001288 0.000002004 0.000001831 9 6 -0.000018523 0.000010547 0.000007284 10 1 0.000001359 -0.000002030 -0.000004263 11 1 0.000005605 0.000000657 0.000001012 12 6 -0.000018522 -0.000010548 -0.000007289 13 1 0.000005605 -0.000000658 -0.000001009 14 1 0.000001356 0.000002036 0.000004263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018523 RMS 0.000007601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012514 RMS 0.000003258 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -6.60D-08 DEPred=-5.16D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.24D-03 DXMaxT set to 8.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01333 0.01634 0.01963 Eigenvalues --- 0.02259 0.02346 0.03815 0.04205 0.05462 Eigenvalues --- 0.06012 0.08891 0.09322 0.09412 0.12022 Eigenvalues --- 0.12092 0.15942 0.15958 0.15998 0.20503 Eigenvalues --- 0.20977 0.21999 0.28053 0.30974 0.31390 Eigenvalues --- 0.32335 0.32383 0.32888 0.33383 0.35042 Eigenvalues --- 0.35140 0.35162 0.35177 0.35464 0.53655 Eigenvalues --- 0.54566 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07418 -0.08681 0.00903 -0.00366 0.00725 Iteration 1 RMS(Cart)= 0.00021352 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R2 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R5 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R6 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R7 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R8 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R9 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R10 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R11 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R12 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R13 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R14 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 A1 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A2 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A3 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A4 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A5 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A6 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A7 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A8 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A9 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A10 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A11 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A12 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A13 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A14 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A15 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A16 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A17 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A18 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A19 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A20 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A21 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A22 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A23 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A24 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 D1 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D2 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D3 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 D4 3.08729 0.00000 -0.00001 0.00001 0.00001 3.08730 D5 -0.24079 0.00000 0.00017 -0.00002 0.00015 -0.24064 D6 2.92091 0.00000 0.00016 -0.00001 0.00015 2.92105 D7 2.92091 0.00000 0.00016 -0.00001 0.00015 2.92105 D8 -0.20058 0.00000 0.00015 -0.00001 0.00014 -0.20044 D9 0.52510 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D10 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D11 -1.58536 0.00000 -0.00033 -0.00002 -0.00035 -1.58571 D12 -2.68532 0.00000 -0.00030 0.00003 -0.00027 -2.68558 D13 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D14 1.48742 0.00000 -0.00037 0.00002 -0.00035 1.48707 D15 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D16 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 D17 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D18 3.08729 0.00000 -0.00001 0.00001 0.00001 3.08730 D19 -1.58536 0.00000 -0.00033 -0.00002 -0.00035 -1.58571 D20 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D21 0.52510 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D22 1.48742 0.00000 -0.00037 0.00002 -0.00035 1.48707 D23 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D24 -2.68532 0.00000 -0.00030 0.00003 -0.00027 -2.68558 D25 -0.73683 0.00000 0.00038 0.00002 0.00040 -0.73643 D26 -2.89512 0.00000 0.00040 0.00004 0.00043 -2.89469 D27 1.36246 0.00000 0.00044 0.00000 0.00043 1.36290 D28 1.36246 0.00000 0.00044 0.00000 0.00043 1.36290 D29 -0.79583 0.00000 0.00046 0.00001 0.00047 -0.79536 D30 -2.82143 0.00000 0.00050 -0.00003 0.00047 -2.82096 D31 -2.89512 0.00000 0.00040 0.00004 0.00043 -2.89469 D32 1.22977 0.00000 0.00041 0.00006 0.00047 1.23023 D33 -0.79583 0.00000 0.00046 0.00001 0.00047 -0.79536 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000704 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-3.808520D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4672 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0879 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5123 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0879 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5123 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0878 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5397 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7261 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.5487 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.8079 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.4049 -DE/DX = 0.0 ! ! A6 A(6,2,12) 118.6676 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.8079 -DE/DX = 0.0 ! ! A8 A(4,3,9) 120.4049 -DE/DX = 0.0 ! ! A9 A(7,3,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.7151 -DE/DX = 0.0 ! ! A11 A(1,4,8) 118.5487 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.7261 -DE/DX = 0.0 ! ! A13 A(3,9,10) 108.4323 -DE/DX = 0.0 ! ! A14 A(3,9,11) 110.8645 -DE/DX = 0.0 ! ! A15 A(3,9,12) 111.9048 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9697 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5317 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9451 -DE/DX = 0.0 ! ! A19 A(2,12,9) 111.9048 -DE/DX = 0.0 ! ! A20 A(2,12,13) 110.8645 -DE/DX = 0.0 ! ! A21 A(2,12,14) 108.4323 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.9451 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.5317 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9697 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -177.9059 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -1.9342 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 0.917 -DE/DX = 0.0 ! ! D4 D(5,1,2,12) 176.8888 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -13.7963 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 167.3556 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 167.3556 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -11.4925 -DE/DX = 0.0 ! ! D9 D(1,2,12,9) 30.0857 -DE/DX = 0.0 ! ! D10 D(1,2,12,13) 153.2283 -DE/DX = 0.0 ! ! D11 D(1,2,12,14) -90.8342 -DE/DX = 0.0 ! ! D12 D(6,2,12,9) -153.8573 -DE/DX = 0.0 ! ! D13 D(6,2,12,13) -30.7147 -DE/DX = 0.0 ! ! D14 D(6,2,12,14) 85.2228 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) -177.9059 -DE/DX = 0.0 ! ! D16 D(7,3,4,8) 0.917 -DE/DX = 0.0 ! ! D17 D(9,3,4,1) -1.9341 -DE/DX = 0.0 ! ! D18 D(9,3,4,8) 176.8888 -DE/DX = 0.0 ! ! D19 D(4,3,9,10) -90.8342 -DE/DX = 0.0 ! ! D20 D(4,3,9,11) 153.2283 -DE/DX = 0.0 ! ! D21 D(4,3,9,12) 30.0857 -DE/DX = 0.0 ! ! D22 D(7,3,9,10) 85.2228 -DE/DX = 0.0 ! ! D23 D(7,3,9,11) -30.7147 -DE/DX = 0.0 ! ! D24 D(7,3,9,12) -153.8573 -DE/DX = 0.0 ! ! D25 D(3,9,12,2) -42.2171 -DE/DX = 0.0 ! ! D26 D(3,9,12,13) -165.8784 -DE/DX = 0.0 ! ! D27 D(3,9,12,14) 78.0634 -DE/DX = 0.0 ! ! D28 D(10,9,12,2) 78.0634 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -45.5978 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -161.656 -DE/DX = 0.0 ! ! D31 D(11,9,12,2) -165.8783 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 70.4604 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -45.5978 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252011 0.723928 0.118693 2 6 0 0.105483 1.423470 0.092833 3 6 0 0.105468 -1.423470 -0.092837 4 6 0 1.252003 -0.723939 -0.118702 5 1 0 2.202714 1.221440 0.297209 6 1 0 0.107523 2.502017 0.235072 7 1 0 0.107497 -2.502017 -0.235076 8 1 0 2.202700 -1.221461 -0.297222 9 6 0 -1.203456 -0.736131 0.225264 10 1 0 -1.369251 -0.788494 1.315132 11 1 0 -2.045305 -1.267716 -0.233798 12 6 0 -1.203450 0.736145 -0.225263 13 1 0 -2.045291 1.267738 0.233803 14 1 0 -1.369249 0.788509 -1.315130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343337 0.000000 3 C 2.443486 2.852989 0.000000 4 C 1.467200 2.443486 1.343337 0.000000 5 H 1.087760 2.116828 3.397959 2.204843 0.000000 6 H 2.117781 1.087887 3.939160 3.441189 2.456331 7 H 3.441189 3.939160 1.087887 2.117781 4.305507 8 H 2.204843 3.397959 2.116828 1.087760 2.514183 9 C 2.858750 2.528782 1.512252 2.479464 3.929282 10 H 3.254213 2.926028 2.135502 2.988481 4.223143 11 H 3.868228 3.460500 2.161007 3.343827 4.952123 12 C 2.479464 1.512252 2.528782 2.858750 3.480005 13 H 3.343827 2.161007 3.460500 3.868228 4.248730 14 H 2.988481 2.135502 2.926028 3.254212 3.942839 6 7 8 9 10 6 H 0.000000 7 H 5.026072 0.000000 8 H 4.305507 2.456331 0.000000 9 C 3.493475 2.246967 3.480005 0.000000 10 H 3.764950 2.742278 3.942839 1.103649 0.000000 11 H 4.366394 2.481542 4.248730 1.096371 1.756669 12 C 2.246967 3.493475 3.929282 1.539666 2.173667 13 H 2.481542 4.366394 4.952123 2.173534 2.419585 14 H 2.742278 3.764950 4.223142 2.173667 3.066792 11 12 13 14 11 H 0.000000 12 C 2.173534 0.000000 13 H 2.578213 1.096371 0.000000 14 H 2.419585 1.103649 1.756669 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 1.260196 0.726164 0.104181 2 6 0 0.113665 1.425044 0.064321 3 6 0 0.113663 -1.425044 -0.064320 4 6 0 1.260195 -0.726165 -0.104181 5 1 0 2.210896 1.227154 0.272705 6 1 0 0.115700 2.506221 0.184940 7 1 0 0.115697 -2.506222 -0.184940 8 1 0 2.210895 -1.227157 -0.272705 9 6 0 -1.195265 -0.731480 0.239955 10 1 0 -1.361062 -0.762015 1.330652 11 1 0 -2.037110 -1.272152 -0.208376 12 6 0 -1.195264 0.731482 -0.239955 13 1 0 -2.037108 1.272155 0.208375 14 1 0 -1.361061 0.762017 -1.330652 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547718 5.0411560 2.6739996 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 0.00184 0.11372 0.10153 0.69262 2 2S -0.00011 0.00020 0.00516 0.00470 0.03442 3 2PX 0.00011 -0.00001 0.00022 0.00023 -0.00009 4 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 5 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 6 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 7 3PX -0.00016 0.00101 -0.00165 -0.00203 0.00130 8 3PY 0.00034 0.00138 0.00028 0.00033 -0.00074 9 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 10 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 11 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 12 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 13 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 14 4XZ 0.00001 0.00003 0.00000 0.00001 0.00004 15 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 16 2 C 1S 0.02271 0.02480 0.69216 0.69431 -0.11409 17 2S 0.00084 0.00113 0.03443 0.03454 -0.00615 18 2PX 0.00013 0.00007 -0.00007 -0.00010 -0.00020 19 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 20 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 21 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 22 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 23 3PY -0.00130 -0.00170 0.00188 0.00162 -0.00154 24 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 25 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 26 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 27 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 28 4XY -0.00007 -0.00012 -0.00011 -0.00008 0.00001 29 4XZ -0.00003 -0.00006 0.00001 0.00003 -0.00002 30 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 31 3 C 1S 0.02271 -0.02480 0.69248 -0.69399 -0.11409 32 2S 0.00084 -0.00113 0.03445 -0.03453 -0.00615 33 2PX 0.00013 -0.00007 -0.00007 0.00010 -0.00020 34 2PY -0.00013 -0.00001 0.00011 -0.00011 -0.00021 35 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 36 3S 0.00313 -0.00423 -0.01050 0.01072 0.00523 37 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 38 3PY 0.00130 -0.00170 -0.00188 0.00162 0.00154 39 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 40 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 41 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 42 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 43 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 44 4XZ 0.00003 -0.00006 -0.00001 0.00003 0.00002 45 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 46 4 C 1S 0.00112 -0.00184 0.11376 -0.10148 0.69262 47 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 48 2PX 0.00011 0.00001 0.00022 -0.00023 -0.00009 49 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 50 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 51 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 52 3PX -0.00016 -0.00101 -0.00165 0.00203 0.00130 53 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 54 3PZ -0.00002 0.00014 0.00023 -0.00018 -0.00014 55 4XX 0.00000 -0.00005 -0.00123 0.00114 -0.00652 56 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 57 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 58 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 59 4XZ -0.00001 0.00003 0.00000 0.00001 -0.00004 60 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 61 5 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 62 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 63 6 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 64 2S 0.00037 0.00020 0.00095 0.00109 0.00008 65 7 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 66 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 67 8 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 68 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 69 9 C 1S 0.70174 -0.70184 -0.02280 0.02493 0.00257 70 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 71 2PX 0.00008 -0.00004 -0.00019 0.00010 -0.00006 72 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 73 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 74 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 75 3PX -0.00104 0.00116 0.00164 -0.00116 -0.00021 76 3PY 0.00112 0.00207 -0.00003 0.00056 0.00004 77 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 78 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 79 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 80 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 81 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 82 4XZ 0.00003 -0.00006 0.00006 -0.00004 -0.00003 83 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 84 10 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 85 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 86 11 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 87 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 88 12 C 1S 0.70173 0.70184 -0.02279 -0.02494 0.00257 89 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 90 2PX 0.00008 0.00004 -0.00019 -0.00010 -0.00006 91 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 92 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 93 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 94 3PX -0.00104 -0.00116 0.00164 0.00116 -0.00021 95 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 96 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 97 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 98 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 99 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 100 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 101 4XZ -0.00003 -0.00006 -0.00006 -0.00004 0.00003 102 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 103 13 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 104 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 105 14 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 106 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.69476 -0.09472 0.10589 -0.07315 -0.07804 2 2S 0.03505 0.18077 -0.20690 0.14546 0.15889 3 2PX -0.00018 -0.05350 -0.00091 -0.06342 -0.00987 4 2PY -0.00030 -0.02014 0.03760 0.08558 0.09619 5 2PZ -0.00005 -0.00799 0.00638 0.00081 0.01615 6 3S -0.01718 0.11809 -0.15158 0.09249 0.11541 7 3PX 0.00370 -0.00463 -0.00865 0.01138 0.02713 8 3PY 0.00300 -0.00393 0.00713 0.02163 0.03018 9 3PZ 0.00070 -0.00060 0.00036 0.00231 0.00820 10 4XX -0.00623 0.00269 0.00132 0.00646 0.00334 11 4YY -0.00607 0.00294 -0.00518 -0.00708 -0.00683 12 4ZZ -0.00651 -0.01015 0.01031 -0.00654 -0.00636 13 4XY -0.00015 -0.00048 -0.00095 -0.00506 0.00048 14 4XZ -0.00001 0.00140 -0.00130 0.00131 0.00073 15 4YZ 0.00008 0.00181 -0.00267 -0.00033 -0.00010 16 2 C 1S -0.10186 -0.09271 0.01519 -0.12679 -0.01449 17 2S -0.00550 0.17663 -0.02993 0.24689 0.02807 18 2PX -0.00015 0.01119 -0.10978 0.02206 0.16967 19 2PY 0.00014 -0.05461 0.01063 -0.02039 -0.00572 20 2PZ -0.00001 -0.00629 -0.01062 -0.00578 0.03167 21 3S 0.00799 0.11312 -0.02380 0.19779 0.04087 22 3PX 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-0.00087 -0.00972 0.00191 0.01192 0.00209 43 4XY 0.00005 0.00075 -0.00968 -0.00131 -0.00816 44 4XZ -0.00003 -0.00183 -0.00154 0.00233 -0.00231 45 4YZ 0.00001 0.00156 0.00077 -0.00205 0.00182 46 4 C 1S -0.69476 -0.09472 0.10589 0.07316 0.07804 47 2S -0.03505 0.18077 -0.20690 -0.14546 -0.15889 48 2PX 0.00018 -0.05350 -0.00091 0.06342 0.00987 49 2PY -0.00030 0.02014 -0.03760 0.08558 0.09619 50 2PZ -0.00005 0.00799 -0.00638 0.00081 0.01615 51 3S 0.01718 0.11809 -0.15157 -0.09249 -0.11541 52 3PX -0.00370 -0.00463 -0.00865 -0.01138 -0.02713 53 3PY 0.00300 0.00393 -0.00713 0.02163 0.03018 54 3PZ 0.00070 0.00060 -0.00036 0.00231 0.00820 55 4XX 0.00623 0.00269 0.00132 -0.00646 -0.00334 56 4YY 0.00607 0.00294 -0.00518 0.00708 0.00683 57 4ZZ 0.00651 -0.01015 0.01031 0.00654 0.00636 58 4XY -0.00015 0.00048 0.00095 -0.00506 0.00048 59 4XZ -0.00001 -0.00140 0.00130 0.00131 0.00073 60 4YZ -0.00008 0.00181 -0.00267 0.00033 0.00010 61 5 H 1S -0.00029 0.03726 -0.06327 0.04174 0.07658 62 2S 0.00046 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0.23695 68 2S 1.44873 1.44557 -0.40150 -0.34313 -0.75159 69 9 C 1S 0.01147 -0.00117 -0.01121 -0.02298 -0.00160 70 2S -0.04461 -0.08231 0.26776 0.59988 -0.32457 71 2PX -0.17041 0.16190 -0.07081 -0.20217 0.38706 72 2PY 0.06188 0.07182 0.10378 -0.07207 0.18491 73 2PZ -0.27203 0.17345 0.34057 0.21676 0.06747 74 3S 0.31066 0.44620 -0.89031 -0.68401 0.68290 75 3PX 0.65738 -0.18220 0.34226 0.54520 -0.63752 76 3PY -0.89372 -0.11757 -0.59863 -0.09870 -0.18727 77 3PZ 0.51327 -0.21859 -0.43868 -0.34068 -0.10173 78 4XX 0.00940 0.07080 0.02676 0.04645 0.00391 79 4YY -0.04107 -0.01147 0.04391 0.10077 -0.04448 80 4ZZ 0.03913 -0.06304 -0.05412 -0.06193 -0.02048 81 4XY -0.03813 0.03794 -0.01145 -0.06196 0.05697 82 4XZ -0.03782 0.01842 0.06338 0.00437 0.01956 83 4YZ -0.03420 -0.01315 0.03714 -0.06055 0.00111 84 10 H 1S 0.22607 -0.26078 -0.35602 -0.53253 0.03556 85 2S -0.53773 0.32982 0.89903 0.89522 -0.13323 86 11 H 1S -0.16177 0.14973 0.17224 -0.30411 0.29216 87 2S 0.34469 -0.52587 -0.16493 0.60975 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0.00035 0.00015 -0.00741 -0.02222 88 12 C 1S 0.00000 0.00000 -0.00003 0.00000 0.00013 89 2S 0.00000 0.00000 0.00050 -0.00014 -0.00241 90 2PX 0.00109 0.00005 0.00000 0.00000 -0.00002 91 2PY 0.00000 0.00000 0.00105 -0.00018 -0.00264 92 2PZ 0.00000 0.00000 0.00029 -0.00031 -0.00530 93 3S 0.00000 0.00000 0.00028 -0.00169 -0.00623 94 3PX 0.00070 0.00009 0.00000 -0.00020 -0.00042 95 3PY 0.00000 0.00000 0.00016 -0.00177 -0.00496 96 3PZ 0.00000 0.00000 0.00030 -0.00201 -0.00932 97 4XX 0.00000 0.00000 -0.00002 0.00000 -0.00018 98 4YY 0.00000 0.00000 -0.00003 -0.00001 -0.00045 99 4ZZ 0.00000 0.00000 -0.00001 0.00005 0.00091 100 4XY -0.00016 0.00002 0.00000 0.00000 0.00001 101 4XZ 0.00002 0.00000 0.00000 0.00000 -0.00002 102 4YZ 0.00000 0.00000 -0.00002 0.00007 0.00021 103 13 H 1S 0.00005 0.00000 0.00000 -0.00002 -0.00118 104 2S 0.00022 0.00000 -0.00001 -0.00090 -0.00487 105 14 H 1S 0.00000 0.00000 0.00007 0.00000 0.00047 106 2S 0.00001 -0.00002 0.00021 0.00047 0.00576 86 87 88 89 90 86 11 H 1S 0.21525 87 2S 0.11367 0.15703 88 12 C 1S 0.00000 0.00013 2.05057 89 2S -0.00012 -0.00208 -0.01171 0.30585 90 2PX -0.00008 -0.00110 0.00000 0.00000 0.39556 91 2PY -0.00042 -0.00629 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 93 3S -0.00231 -0.00715 -0.03405 0.22795 0.00000 94 3PX -0.00033 -0.00133 0.00000 0.00000 0.10393 95 3PY -0.00251 -0.00987 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00001 0.00027 -0.00134 -0.00191 0.00000 98 4YY 0.00006 0.00018 -0.00123 -0.00378 0.00000 99 4ZZ 0.00000 -0.00022 -0.00141 -0.00045 0.00000 100 4XY 0.00005 0.00022 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 -0.00005 -0.00170 0.02778 0.05708 104 2S -0.00005 0.00002 -0.00067 0.01076 0.03650 105 14 H 1S -0.00002 -0.00090 -0.00159 0.02636 0.00195 106 2S -0.00118 -0.00487 -0.00043 0.00858 0.00112 91 92 93 94 95 91 2PY 0.38813 92 2PZ 0.00000 0.40177 93 3S 0.00000 0.00000 0.28464 94 3PX 0.00000 0.00000 0.00000 0.09149 95 3PY 0.09597 0.00000 0.00000 0.00000 0.07637 96 3PZ 0.00000 0.10449 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00046 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00295 0.00000 0.00000 99 4ZZ 0.00000 0.00000 -0.00026 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.02347 0.01731 0.03186 0.03594 0.01430 104 2S 0.01576 0.01169 0.00795 0.03430 0.01458 105 14 H 1S 0.00003 0.09365 0.03058 0.00176 0.00007 106 2S 0.00002 0.06135 0.00317 0.00127 0.00006 96 97 98 99 100 96 3PZ 0.08499 97 4XX 0.00000 0.00125 98 4YY 0.00000 -0.00002 0.00120 99 4ZZ 0.00000 -0.00020 -0.00020 0.00192 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00130 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00988 0.00210 -0.00046 -0.00071 0.00263 104 2S 0.01045 0.00285 -0.00039 -0.00171 0.00056 105 14 H 1S 0.06164 -0.00095 -0.00097 0.00747 0.00000 106 2S 0.06229 -0.00265 -0.00250 0.00708 0.00000 101 102 103 104 105 101 4XZ 0.00072 102 4YZ 0.00000 0.00058 103 13 H 1S 0.00158 0.00071 0.21525 104 2S 0.00035 0.00015 0.11367 0.15703 105 14 H 1S 0.00037 0.00002 -0.00046 -0.00741 0.21337 106 2S 0.00012 0.00001 -0.00766 -0.02222 0.11382 106 106 2S 0.16548 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75978 4 2PY 0.73306 5 2PZ 0.57774 6 3S 0.50231 7 3PX 0.20188 8 3PY 0.20061 9 3PZ 0.43060 10 4XX 0.01005 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01195 14 4XZ 0.00384 15 4YZ 0.00534 16 2 C 1S 1.99186 17 2S 0.70786 18 2PX 0.74277 19 2PY 0.73833 20 2PZ 0.56638 21 3S 0.53291 22 3PX 0.18346 23 3PY 0.23508 24 3PZ 0.41582 25 4XX 0.00014 26 4YY 0.01411 27 4ZZ -0.02353 28 4XY 0.00951 29 4XZ 0.00646 30 4YZ 0.00195 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74277 34 2PY 0.73833 35 2PZ 0.56638 36 3S 0.53291 37 3PX 0.18346 38 3PY 0.23508 39 3PZ 0.41582 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99184 47 2S 0.70864 48 2PX 0.75978 49 2PY 0.73306 50 2PZ 0.57774 51 3S 0.50231 52 3PX 0.20188 53 3PY 0.20061 54 3PZ 0.43060 55 4XX 0.01005 56 4YY 0.00173 57 4ZZ -0.02346 58 4XY 0.01195 59 4XZ 0.00384 60 4YZ 0.00534 61 5 H 1S 0.53343 62 2S 0.34384 63 6 H 1S 0.53225 64 2S 0.34174 65 7 H 1S 0.53225 66 2S 0.34174 67 8 H 1S 0.53343 68 2S 0.34384 69 9 C 1S 1.99208 70 2S 0.68029 71 2PX 0.70624 72 2PY 0.69363 73 2PZ 0.71189 74 3S 0.59795 75 3PX 0.30105 76 3PY 0.25606 77 3PZ 0.33246 78 4XX 0.00163 79 4YY -0.00285 80 4ZZ 0.00724 81 4XY 0.01051 82 4XZ 0.00561 83 4YZ 0.00492 84 10 H 1S 0.52574 85 2S 0.32476 86 11 H 1S 0.53050 87 2S 0.32998 88 12 C 1S 1.99208 89 2S 0.68029 90 2PX 0.70624 91 2PY 0.69363 92 2PZ 0.71189 93 3S 0.59795 94 3PX 0.30105 95 3PY 0.25606 96 3PZ 0.33246 97 4XX 0.00163 98 4YY -0.00285 99 4ZZ 0.00724 100 4XY 0.01051 101 4XZ 0.00561 102 4YZ 0.00492 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.665112 -0.032211 0.435981 0.361585 -0.035830 2 C 0.665112 4.934232 -0.039849 -0.032211 -0.050021 0.361438 3 C -0.032211 -0.039849 4.934232 0.665112 0.005827 0.000278 4 C 0.435981 -0.032211 0.665112 4.826546 -0.047882 0.005068 5 H 0.361585 -0.050021 0.005827 -0.047882 0.614979 -0.008026 6 H -0.035830 0.361438 0.000278 0.005068 -0.008026 0.600692 7 H 0.005068 0.000278 0.361438 -0.035830 -0.000167 0.000013 8 H -0.047882 0.005827 -0.050021 0.361585 -0.005102 -0.000167 9 C -0.027372 -0.028050 0.371965 -0.035436 -0.000093 0.003777 10 H 0.003809 0.001472 -0.041263 -0.007369 0.000007 0.000035 11 H 0.000777 0.003799 -0.029602 0.003142 0.000009 -0.000140 12 C -0.035436 0.371965 -0.028050 -0.027372 0.006482 -0.051529 13 H 0.003142 -0.029602 0.003799 0.000777 -0.000148 -0.004162 14 H -0.007369 -0.041263 0.001472 0.003809 -0.000178 0.002543 7 8 9 10 11 12 1 C 0.005068 -0.047882 -0.027372 0.003809 0.000777 -0.035436 2 C 0.000278 0.005827 -0.028050 0.001472 0.003799 0.371965 3 C 0.361438 -0.050021 0.371965 -0.041263 -0.029602 -0.028050 4 C -0.035830 0.361585 -0.035436 -0.007369 0.003142 -0.027372 5 H -0.000167 -0.005102 -0.000093 0.000007 0.000009 0.006482 6 H 0.000013 -0.000167 0.003777 0.000035 -0.000140 -0.051529 7 H 0.600692 -0.008026 -0.051529 0.002543 -0.004162 0.003777 8 H -0.008026 0.614979 0.006482 -0.000178 -0.000148 -0.000093 9 C -0.051529 0.006482 5.031065 0.359874 0.364904 0.372943 10 H 0.002543 -0.000178 0.359874 0.606490 -0.037742 -0.036899 11 H -0.004162 -0.000148 0.364904 -0.037742 0.599606 -0.032908 12 C 0.003777 -0.000093 0.372943 -0.036899 -0.032908 5.031065 13 H -0.000140 0.000009 -0.032908 -0.006978 -0.000081 0.364904 14 H 0.000035 0.000007 -0.036899 0.006698 -0.006978 0.359874 13 14 1 C 0.003142 -0.007369 2 C -0.029602 -0.041263 3 C 0.003799 0.001472 4 C 0.000777 0.003809 5 H -0.000148 -0.000178 6 H -0.004162 0.002543 7 H -0.000140 0.000035 8 H 0.000009 0.000007 9 C -0.032908 -0.036899 10 H -0.006978 0.006698 11 H -0.000081 -0.006978 12 C 0.364904 0.359874 13 H 0.599606 -0.037742 14 H -0.037742 0.606490 Mulliken charges: 1 1 C -0.115919 2 C -0.123125 3 C -0.123125 4 C -0.115919 5 H 0.122730 6 H 0.126011 7 H 0.126011 8 H 0.122730 9 C -0.298724 10 H 0.149503 11 H 0.139524 12 C -0.298724 13 H 0.139524 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.002886 3 C 0.002886 4 C 0.006810 9 C -0.009696 12 C -0.009696 Electronic spatial extent (au): = 508.2421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8888 YYYY= -295.4449 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609487814D+02 E-N=-9.769113403860D+02 KE= 2.310703020261D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409563 1.201252 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264767 25 V 0.097600 0.948796 26 V 0.139795 0.930361 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270642 30 V 0.173890 1.208531 31 V 0.194521 1.184216 32 V 0.212148 1.077906 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269877 1.467273 36 V 0.342131 1.413706 37 V 0.408895 1.816892 38 V 0.482373 1.628605 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225641 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561526 48 V 0.648332 1.998516 49 V 0.661960 2.269028 50 V 0.724547 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671702 55 V 0.851674 2.756099 56 V 0.865269 2.638506 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506157 63 V 1.063317 2.192685 64 V 1.066504 2.232262 65 V 1.086373 2.133935 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345360 2.443748 69 V 1.385947 2.442059 70 V 1.410979 2.481269 71 V 1.508579 2.637382 72 V 1.517438 2.712555 73 V 1.578981 2.734065 74 V 1.598498 2.740595 75 V 1.703700 2.741708 76 V 1.727591 3.076560 77 V 1.852888 3.098459 78 V 1.861000 3.120666 79 V 1.902087 3.181701 80 V 1.933572 3.448197 81 V 1.943596 3.337605 82 V 2.007151 3.402461 83 V 2.036411 3.319204 84 V 2.054975 3.426342 85 V 2.181406 3.483694 86 V 2.187770 3.600060 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383353 3.764998 91 V 2.389471 3.743272 92 V 2.520275 3.898883 93 V 2.530306 4.099591 94 V 2.559967 3.895594 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902443 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172067 10.226328 104 V 4.373298 10.217894 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703020261D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RB3LYP|6-31G(d)|C6H8|JR3915|28-Jan -2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral= grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,1.25201079 65,0.7239276805,0.1186927196|C,0.1054829093,1.4234704896,0.0928327448| C,0.1054681043,-1.4234704672,-0.0928369705|C,1.252002958,-0.7239392555 ,-0.1187018835|H,2.2027135236,1.2214399195,0.2972092836|H,0.1075229261 ,2.5020169591,0.2350720182|H,0.1074966435,-2.5020169901,-0.2350760211| H,2.2026998868,-1.2214611565,-0.2972223967|C,-1.2034563486,-0.73613149 43,0.2252639738|H,-1.3692514553,-0.788493773,1.315131543|H,-2.04530458 46,-1.2677163884,-0.2337980343|C,-1.2034498037,0.7361447388,-0.2252627 925|H,-2.0452908175,1.2677382075,0.2338025215|H,-1.3692487384,0.788508 53,-1.3151297061||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|R MSD=2.619e-009|RMSF=7.601e-006|Dipole=-0.1485154,0.0000007,0.0000003|Q uadrupole=1.1522418,0.8934577,-2.0456995,-0.0000006,-0.0000049,0.35741 08|PG=C01 [X(C6H8)]||@ MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 4 minutes 13.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 12:40:32 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2 repeat\chyclohexadiene 631G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2520107965,0.7239276805,0.1186927196 C,0,0.1054829093,1.4234704896,0.0928327448 C,0,0.1054681043,-1.4234704672,-0.0928369705 C,0,1.252002958,-0.7239392555,-0.1187018835 H,0,2.2027135236,1.2214399195,0.2972092836 H,0,0.1075229261,2.5020169591,0.2350720182 H,0,0.1074966435,-2.5020169901,-0.2350760211 H,0,2.2026998868,-1.2214611565,-0.2972223967 C,0,-1.2034563486,-0.7361314943,0.2252639738 H,0,-1.3692514553,-0.788493773,1.315131543 H,0,-2.0453045846,-1.2677163884,-0.2337980343 C,0,-1.2034498037,0.7361447388,-0.2252627925 H,0,-2.0452908175,1.2677382075,0.2338025215 H,0,-1.3692487384,0.78850853,-1.3151297061 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4672 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0879 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5123 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3433 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0879 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5123 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0878 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1036 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0964 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5397 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1036 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.7151 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7261 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.5487 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 120.8079 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.4049 calculate D2E/DX2 analytically ! ! A6 A(6,2,12) 118.6676 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 120.8079 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 120.4049 calculate D2E/DX2 analytically ! ! A9 A(7,3,9) 118.6676 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.7151 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 118.5487 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 120.7261 calculate D2E/DX2 analytically ! ! A13 A(3,9,10) 108.4323 calculate D2E/DX2 analytically ! ! A14 A(3,9,11) 110.8645 calculate D2E/DX2 analytically ! ! A15 A(3,9,12) 111.9048 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.9697 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.5317 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.9451 calculate D2E/DX2 analytically ! ! A19 A(2,12,9) 111.9048 calculate D2E/DX2 analytically ! ! A20 A(2,12,13) 110.8645 calculate D2E/DX2 analytically ! ! A21 A(2,12,14) 108.4323 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.9451 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.5317 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.9697 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -177.9059 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -1.9342 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) 0.917 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,12) 176.8888 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -13.7963 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) 167.3556 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 167.3556 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -11.4925 calculate D2E/DX2 analytically ! ! D9 D(1,2,12,9) 30.0857 calculate D2E/DX2 analytically ! ! D10 D(1,2,12,13) 153.2283 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,14) -90.8342 calculate D2E/DX2 analytically ! ! D12 D(6,2,12,9) -153.8573 calculate D2E/DX2 analytically ! ! D13 D(6,2,12,13) -30.7147 calculate D2E/DX2 analytically ! ! D14 D(6,2,12,14) 85.2228 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,1) -177.9059 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,8) 0.917 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,1) -1.9341 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,8) 176.8888 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,10) -90.8342 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,11) 153.2283 calculate D2E/DX2 analytically ! ! D21 D(4,3,9,12) 30.0857 calculate D2E/DX2 analytically ! ! D22 D(7,3,9,10) 85.2228 calculate D2E/DX2 analytically ! ! D23 D(7,3,9,11) -30.7147 calculate D2E/DX2 analytically ! ! D24 D(7,3,9,12) -153.8573 calculate D2E/DX2 analytically ! ! D25 D(3,9,12,2) -42.2171 calculate D2E/DX2 analytically ! ! D26 D(3,9,12,13) -165.8784 calculate D2E/DX2 analytically ! ! D27 D(3,9,12,14) 78.0634 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,2) 78.0634 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) -45.5978 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -161.656 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,2) -165.8783 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 70.4604 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -45.5978 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252011 0.723928 0.118693 2 6 0 0.105483 1.423470 0.092833 3 6 0 0.105468 -1.423470 -0.092837 4 6 0 1.252003 -0.723939 -0.118702 5 1 0 2.202714 1.221440 0.297209 6 1 0 0.107523 2.502017 0.235072 7 1 0 0.107497 -2.502017 -0.235076 8 1 0 2.202700 -1.221461 -0.297222 9 6 0 -1.203456 -0.736131 0.225264 10 1 0 -1.369251 -0.788494 1.315132 11 1 0 -2.045305 -1.267716 -0.233798 12 6 0 -1.203450 0.736145 -0.225263 13 1 0 -2.045291 1.267738 0.233803 14 1 0 -1.369249 0.788509 -1.315130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343337 0.000000 3 C 2.443486 2.852989 0.000000 4 C 1.467200 2.443486 1.343337 0.000000 5 H 1.087760 2.116828 3.397959 2.204843 0.000000 6 H 2.117781 1.087887 3.939160 3.441189 2.456331 7 H 3.441189 3.939160 1.087887 2.117781 4.305507 8 H 2.204843 3.397959 2.116828 1.087760 2.514183 9 C 2.858750 2.528782 1.512252 2.479464 3.929282 10 H 3.254213 2.926028 2.135502 2.988481 4.223143 11 H 3.868228 3.460500 2.161007 3.343827 4.952123 12 C 2.479464 1.512252 2.528782 2.858750 3.480005 13 H 3.343827 2.161007 3.460500 3.868228 4.248730 14 H 2.988481 2.135502 2.926028 3.254212 3.942839 6 7 8 9 10 6 H 0.000000 7 H 5.026072 0.000000 8 H 4.305507 2.456331 0.000000 9 C 3.493475 2.246967 3.480005 0.000000 10 H 3.764950 2.742278 3.942839 1.103649 0.000000 11 H 4.366394 2.481542 4.248730 1.096371 1.756669 12 C 2.246967 3.493475 3.929282 1.539666 2.173667 13 H 2.481542 4.366394 4.952123 2.173534 2.419585 14 H 2.742278 3.764950 4.223142 2.173667 3.066792 11 12 13 14 11 H 0.000000 12 C 2.173534 0.000000 13 H 2.578213 1.096371 0.000000 14 H 2.419585 1.103649 1.756669 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 1.260196 0.726164 0.104181 2 6 0 0.113665 1.425044 0.064321 3 6 0 0.113663 -1.425044 -0.064320 4 6 0 1.260195 -0.726165 -0.104181 5 1 0 2.210896 1.227154 0.272705 6 1 0 0.115700 2.506221 0.184940 7 1 0 0.115697 -2.506222 -0.184940 8 1 0 2.210895 -1.227157 -0.272705 9 6 0 -1.195265 -0.731480 0.239955 10 1 0 -1.361062 -0.762015 1.330652 11 1 0 -2.037110 -1.272152 -0.208376 12 6 0 -1.195264 0.731482 -0.239955 13 1 0 -2.037108 1.272155 0.208375 14 1 0 -1.361061 0.762017 -1.330652 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547718 5.0411560 2.6739996 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.381425865740 1.372250415611 0.196874340073 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 2.381425865740 1.372250415611 0.196874340073 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 2.381425865740 1.372250415611 0.196874340073 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.381425865740 1.372250415611 0.196874340073 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.214796520872 2.692942076964 0.121548164328 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 0.214796520872 2.692942076964 0.121548164328 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 0.214796520872 2.692942076964 0.121548164328 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.214796520872 2.692942076964 0.121548164328 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.214792620537 -2.692942354727 -0.121548029402 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 0.214792620537 -2.692942354727 -0.121548029402 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 0.214792620537 -2.692942354727 -0.121548029402 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.214792620537 -2.692942354727 -0.121548029402 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.381423861659 -1.372253810989 -0.196874436864 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 2.381423861659 -1.372253810989 -0.196874436864 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 2.381423861659 -1.372253810989 -0.196874436864 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.381423861659 -1.372253810989 -0.196874436864 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 4.177988870544 2.318984960664 0.515337095856 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 4.177988870544 2.318984960664 0.515337095856 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.218642189151 4.736071958501 0.349486685462 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.218642189151 4.736071958501 0.349486685462 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 0.218635408968 -4.736072295156 -0.349486112019 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 0.218635408968 -4.736072295156 -0.349486112019 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 4.177985475805 -2.318991021728 -0.515337108388 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 4.177985475805 -2.318991021728 -0.515337108388 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -2.258723014020 -1.382297447917 0.453448532212 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 C9 Shell 26 SP 3 bf 70 - 73 -2.258723014020 -1.382297447917 0.453448532212 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 C9 Shell 27 SP 1 bf 74 - 77 -2.258723014020 -1.382297447917 0.453448532212 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -2.258723014020 -1.382297447917 0.453448532212 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -2.572034225838 -1.440000191114 2.514567258090 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -2.572034225838 -1.440000191114 2.514567258090 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -3.849579457043 -2.404019075490 -0.393772679817 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -3.849579457043 -2.404019075490 -0.393772679817 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -2.258720943064 1.382300686672 -0.453448567495 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 C12 Shell 34 SP 3 bf 89 - 92 -2.258720943064 1.382300686672 -0.453448567495 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 C12 Shell 35 SP 1 bf 93 - 96 -2.258720943064 1.382300686672 -0.453448567495 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -2.258720943064 1.382300686672 -0.453448567495 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.849576075070 2.404024703027 0.393772207816 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.849576075070 2.404024703027 0.393772207816 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.572031656862 1.440003567611 -2.514567364110 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.572031656862 1.440003567611 -2.514567364110 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609487814 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2 repeat\chyclohexadiene 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.42D-14 3.16D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 0.00184 0.11372 0.10153 0.69262 2 2S -0.00011 0.00020 0.00516 0.00470 0.03442 3 2PX 0.00011 -0.00001 0.00022 0.00023 -0.00009 4 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 5 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 6 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 7 3PX -0.00016 0.00101 -0.00165 -0.00203 0.00130 8 3PY 0.00034 0.00138 0.00028 0.00033 -0.00074 9 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 10 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 11 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 12 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 13 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 14 4XZ 0.00001 0.00003 0.00000 0.00001 0.00004 15 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 16 2 C 1S 0.02271 0.02480 0.69216 0.69431 -0.11409 17 2S 0.00084 0.00113 0.03443 0.03454 -0.00615 18 2PX 0.00013 0.00007 -0.00007 -0.00010 -0.00020 19 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 20 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 21 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 22 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 23 3PY -0.00130 -0.00170 0.00188 0.00162 -0.00154 24 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 25 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 26 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 27 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 28 4XY -0.00007 -0.00012 -0.00011 -0.00008 0.00001 29 4XZ -0.00003 -0.00006 0.00001 0.00003 -0.00002 30 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 31 3 C 1S 0.02271 -0.02480 0.69248 -0.69399 -0.11409 32 2S 0.00084 -0.00113 0.03445 -0.03453 -0.00615 33 2PX 0.00013 -0.00007 -0.00007 0.00010 -0.00020 34 2PY -0.00013 -0.00001 0.00011 -0.00011 -0.00021 35 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 36 3S 0.00313 -0.00423 -0.01050 0.01072 0.00523 37 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 38 3PY 0.00130 -0.00170 -0.00188 0.00162 0.00154 39 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 40 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 41 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 42 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 43 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 44 4XZ 0.00003 -0.00006 -0.00001 0.00003 0.00002 45 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 46 4 C 1S 0.00112 -0.00184 0.11376 -0.10148 0.69262 47 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 48 2PX 0.00011 0.00001 0.00022 -0.00023 -0.00009 49 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 50 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 51 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 52 3PX -0.00016 -0.00101 -0.00165 0.00203 0.00130 53 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 54 3PZ -0.00002 0.00014 0.00023 -0.00018 -0.00014 55 4XX 0.00000 -0.00005 -0.00123 0.00114 -0.00652 56 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 57 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 58 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 59 4XZ -0.00001 0.00003 0.00000 0.00001 -0.00004 60 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 61 5 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 62 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 63 6 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 64 2S 0.00037 0.00020 0.00095 0.00109 0.00008 65 7 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 66 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 67 8 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 68 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 69 9 C 1S 0.70174 -0.70184 -0.02280 0.02493 0.00257 70 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 71 2PX 0.00008 -0.00004 -0.00019 0.00010 -0.00006 72 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 73 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 74 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 75 3PX -0.00104 0.00116 0.00164 -0.00116 -0.00021 76 3PY 0.00112 0.00207 -0.00003 0.00056 0.00004 77 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 78 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 79 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 80 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 81 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 82 4XZ 0.00003 -0.00006 0.00006 -0.00004 -0.00003 83 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 84 10 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 85 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 86 11 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 87 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 88 12 C 1S 0.70173 0.70184 -0.02279 -0.02494 0.00257 89 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 90 2PX 0.00008 0.00004 -0.00019 -0.00010 -0.00006 91 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 92 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 93 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 94 3PX -0.00104 -0.00116 0.00164 0.00116 -0.00021 95 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 96 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 97 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 98 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 99 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 100 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 101 4XZ -0.00003 -0.00006 -0.00006 -0.00004 0.00003 102 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 103 13 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 104 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 105 14 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 106 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.69476 -0.09472 0.10589 -0.07315 -0.07804 2 2S 0.03505 0.18077 -0.20690 0.14546 0.15889 3 2PX -0.00018 -0.05350 -0.00091 -0.06342 -0.00987 4 2PY -0.00030 -0.02014 0.03760 0.08558 0.09619 5 2PZ -0.00005 -0.00799 0.00638 0.00081 0.01615 6 3S -0.01718 0.11809 -0.15158 0.09249 0.11541 7 3PX 0.00370 -0.00463 -0.00865 0.01138 0.02713 8 3PY 0.00300 -0.00393 0.00713 0.02163 0.03018 9 3PZ 0.00070 -0.00060 0.00036 0.00231 0.00820 10 4XX -0.00623 0.00269 0.00132 0.00646 0.00334 11 4YY -0.00607 0.00294 -0.00518 -0.00708 -0.00683 12 4ZZ -0.00651 -0.01015 0.01031 -0.00654 -0.00636 13 4XY -0.00015 -0.00048 -0.00095 -0.00506 0.00048 14 4XZ -0.00001 0.00140 -0.00130 0.00131 0.00073 15 4YZ 0.00008 0.00181 -0.00267 -0.00033 -0.00010 16 2 C 1S -0.10186 -0.09271 0.01519 -0.12679 -0.01449 17 2S -0.00550 0.17663 -0.02993 0.24689 0.02807 18 2PX -0.00015 0.01119 -0.10978 0.02206 0.16967 19 2PY 0.00014 -0.05461 0.01063 -0.02039 -0.00572 20 2PZ -0.00001 -0.00629 -0.01062 -0.00578 0.03167 21 3S 0.00799 0.11312 -0.02380 0.19779 0.04087 22 3PX 0.00095 -0.00119 -0.01982 -0.00003 0.04194 23 3PY -0.00296 -0.00356 0.00227 0.00034 -0.00748 24 3PZ -0.00020 -0.00043 -0.00185 -0.00085 0.00809 25 4XX 0.00065 0.00303 0.00194 0.00255 -0.00213 26 4YY 0.00076 0.00222 -0.00019 0.00092 0.00025 27 4ZZ 0.00087 -0.00972 0.00191 -0.01192 -0.00209 28 4XY 0.00005 -0.00075 0.00968 -0.00131 -0.00816 29 4XZ -0.00003 0.00183 0.00154 0.00233 -0.00231 30 4YZ -0.00001 0.00156 0.00077 0.00205 -0.00182 31 3 C 1S 0.10186 -0.09271 0.01519 0.12679 0.01449 32 2S 0.00550 0.17663 -0.02993 -0.24689 -0.02807 33 2PX 0.00015 0.01119 -0.10978 -0.02206 -0.16967 34 2PY 0.00014 0.05461 -0.01063 -0.02039 -0.00572 35 2PZ -0.00001 0.00629 0.01062 -0.00578 0.03167 36 3S -0.00799 0.11312 -0.02379 -0.19779 -0.04087 37 3PX -0.00095 -0.00119 -0.01982 0.00003 -0.04194 38 3PY -0.00296 0.00356 -0.00227 0.00034 -0.00748 39 3PZ -0.00020 0.00043 0.00185 -0.00085 0.00809 40 4XX -0.00065 0.00303 0.00194 -0.00255 0.00213 41 4YY -0.00076 0.00222 -0.00019 -0.00092 -0.00025 42 4ZZ -0.00087 -0.00972 0.00191 0.01192 0.00209 43 4XY 0.00005 0.00075 -0.00968 -0.00131 -0.00816 44 4XZ -0.00003 -0.00183 -0.00154 0.00233 -0.00231 45 4YZ 0.00001 0.00156 0.00077 -0.00205 0.00182 46 4 C 1S -0.69476 -0.09472 0.10589 0.07316 0.07804 47 2S -0.03505 0.18077 -0.20690 -0.14546 -0.15889 48 2PX 0.00018 -0.05350 -0.00091 0.06342 0.00987 49 2PY -0.00030 0.02014 -0.03760 0.08558 0.09619 50 2PZ -0.00005 0.00799 -0.00638 0.00081 0.01615 51 3S 0.01718 0.11809 -0.15157 -0.09249 -0.11541 52 3PX -0.00370 -0.00463 -0.00865 -0.01138 -0.02713 53 3PY 0.00300 0.00393 -0.00713 0.02163 0.03018 54 3PZ 0.00070 0.00060 -0.00036 0.00231 0.00820 55 4XX 0.00623 0.00269 0.00132 -0.00646 -0.00334 56 4YY 0.00607 0.00294 -0.00518 0.00708 0.00683 57 4ZZ 0.00651 -0.01015 0.01031 0.00654 0.00636 58 4XY -0.00015 0.00048 0.00095 -0.00506 0.00048 59 4XZ -0.00001 -0.00140 0.00130 0.00131 0.00073 60 4YZ -0.00008 0.00181 -0.00267 0.00033 0.00010 61 5 H 1S -0.00029 0.03726 -0.06327 0.04174 0.07658 62 2S 0.00046 0.00411 -0.01426 0.00204 0.02253 63 6 H 1S 0.00006 0.03672 -0.00650 0.07585 0.00979 64 2S 0.00021 0.00377 -0.00150 0.01736 0.00454 65 7 H 1S -0.00006 0.03672 -0.00650 -0.07585 -0.00979 66 2S -0.00021 0.00377 -0.00150 -0.01736 -0.00454 67 8 H 1S 0.00029 0.03726 -0.06327 -0.04174 -0.07658 68 2S -0.00046 0.00411 -0.01426 -0.00204 -0.02253 69 9 C 1S -0.00186 -0.08894 -0.11096 0.06272 -0.10245 70 2S -0.00027 0.16567 0.21507 -0.12107 0.20646 71 2PX 0.00004 0.03693 -0.02490 -0.04252 -0.01910 72 2PY 0.00000 0.01987 0.04045 0.06396 -0.09801 73 2PZ 0.00001 -0.01382 -0.01052 0.00032 0.04015 74 3S 0.00313 0.13095 0.18364 -0.10490 0.20506 75 3PX 0.00096 0.00843 -0.01144 -0.00690 -0.00975 76 3PY 0.00038 0.00474 0.00567 0.01380 -0.03514 77 3PZ -0.00051 0.00131 -0.00140 -0.00217 0.01682 78 4XX -0.00009 0.00171 -0.00510 -0.00599 0.00011 79 4YY -0.00005 0.00109 0.00325 0.00634 -0.01019 80 4ZZ -0.00003 -0.00287 0.00019 0.00083 0.00339 81 4XY 0.00000 -0.00029 0.00218 0.00385 0.00312 82 4XZ -0.00002 -0.00126 0.00145 0.00135 0.00163 83 4YZ -0.00004 -0.00109 -0.00195 -0.00305 0.00532 84 10 H 1S -0.00009 0.04333 0.06717 -0.03748 0.09614 85 2S 0.00010 0.00153 0.01503 -0.00566 0.03500 86 11 H 1S -0.00007 0.04002 0.07234 -0.03993 0.09785 87 2S -0.00016 0.00579 0.01531 -0.00892 0.03809 88 12 C 1S 0.00186 -0.08894 -0.11096 -0.06272 0.10245 89 2S 0.00027 0.16567 0.21507 0.12107 -0.20646 90 2PX -0.00004 0.03693 -0.02490 0.04252 0.01910 91 2PY 0.00000 -0.01987 -0.04045 0.06396 -0.09801 92 2PZ 0.00001 0.01382 0.01052 0.00032 0.04015 93 3S -0.00313 0.13095 0.18364 0.10490 -0.20506 94 3PX -0.00096 0.00843 -0.01144 0.00690 0.00975 95 3PY 0.00038 -0.00474 -0.00567 0.01380 -0.03514 96 3PZ -0.00051 -0.00131 0.00140 -0.00217 0.01682 97 4XX 0.00009 0.00171 -0.00510 0.00599 -0.00011 98 4YY 0.00005 0.00109 0.00325 -0.00634 0.01019 99 4ZZ 0.00003 -0.00287 0.00019 -0.00083 -0.00339 100 4XY 0.00000 0.00029 -0.00218 0.00385 0.00312 101 4XZ -0.00002 0.00126 -0.00145 0.00135 0.00163 102 4YZ 0.00004 -0.00109 -0.00195 0.00305 -0.00532 103 13 H 1S 0.00007 0.04002 0.07234 0.03993 -0.09785 104 2S 0.00016 0.00579 0.01531 0.00892 -0.03809 105 14 H 1S 0.00009 0.04333 0.06717 0.03748 -0.09614 106 2S -0.00010 0.00153 0.01503 0.00566 -0.03500 11 12 13 14 15 O O O O O Eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 1 1 C 1S 0.05787 -0.00560 0.06298 -0.02964 -0.00779 2 2S -0.11980 0.01183 -0.13234 0.05836 0.01357 3 2PX -0.13459 0.19485 -0.08085 0.10985 -0.15816 4 2PY 0.14376 0.10993 -0.06823 0.02102 0.22252 5 2PZ 0.00803 0.02666 -0.00181 0.07401 0.02815 6 3S -0.09809 0.01758 -0.11924 0.09696 0.01674 7 3PX -0.05081 0.06871 -0.05138 0.02026 -0.06039 8 3PY 0.03556 0.03500 -0.02467 0.00015 0.08068 9 3PZ 0.00030 0.00776 0.00009 0.03212 0.01111 10 4XX 0.00362 0.00226 -0.00445 0.00392 0.00124 11 4YY -0.00408 0.00214 0.00883 -0.00341 -0.00362 12 4ZZ 0.00435 0.00015 0.00409 -0.00326 -0.00103 13 4XY -0.00691 -0.00126 -0.00955 0.01039 -0.00194 14 4XZ -0.00089 0.00036 -0.00405 -0.00107 -0.00080 15 4YZ -0.00282 0.00094 -0.00018 -0.00044 -0.00071 16 2 C 1S -0.10330 -0.00586 -0.05685 0.03452 0.00301 17 2S 0.21140 0.01185 0.11852 -0.07091 -0.00600 18 2PX 0.00130 0.00201 -0.08362 -0.03745 0.27039 19 2PY 0.07478 0.20786 0.10826 -0.03172 -0.04617 20 2PZ 0.00629 0.02125 0.04345 0.07500 0.05639 21 3S 0.17231 0.02909 0.11521 -0.10357 -0.02991 22 3PX -0.00831 0.00589 -0.03555 -0.01074 0.08444 23 3PY 0.04484 0.06814 0.04814 -0.00745 -0.00276 24 3PZ 0.00378 0.00619 0.01987 0.03947 0.02422 25 4XX -0.00763 0.00299 -0.01061 0.00990 0.00255 26 4YY 0.00451 0.00144 0.00979 -0.00515 -0.00417 27 4ZZ -0.00833 0.00009 -0.00560 0.00069 -0.00051 28 4XY 0.00053 0.00132 0.00227 0.00107 -0.00536 29 4XZ 0.00060 0.00044 -0.00314 -0.00206 -0.00206 30 4YZ 0.00167 0.00065 -0.00039 -0.00511 -0.00234 31 3 C 1S -0.10330 -0.00586 0.05685 -0.03452 0.00301 32 2S 0.21140 0.01185 -0.11852 0.07091 -0.00600 33 2PX 0.00130 0.00201 0.08362 0.03745 0.27039 34 2PY -0.07478 -0.20786 0.10826 -0.03172 0.04617 35 2PZ -0.00629 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-0.03182 29 4XZ 0.01007 -0.02198 -0.13996 0.04594 -0.16765 30 4YZ 0.12062 -0.02325 0.00454 0.10218 0.02277 31 3 C 1S 0.05540 -0.04868 0.01040 -0.00075 -0.04235 32 2S 0.03658 0.17422 0.02885 0.20469 0.07118 33 2PX -0.14508 0.26494 0.33604 0.40732 0.19730 34 2PY -0.19885 0.19958 0.07904 0.19572 0.08635 35 2PZ -0.01228 0.01304 -0.02647 -0.02101 -0.00513 36 3S -2.46999 1.09083 0.24734 0.62009 1.60217 37 3PX -0.07867 0.46491 1.06728 1.32641 -0.20357 38 3PY -0.93128 0.43687 0.04527 -0.01371 0.79285 39 3PZ -0.17283 0.04091 -0.09425 -0.26720 0.12217 40 4XX -0.20733 0.69292 -0.20753 0.12670 0.60749 41 4YY -0.20387 -0.40999 0.35478 0.05608 -0.49057 42 4ZZ 0.36963 -0.37156 -0.02402 -0.08759 -0.19476 43 4XY -0.02914 0.36438 0.71637 0.67277 -0.03182 44 4XZ 0.01007 0.02198 0.13996 0.04594 -0.16765 45 4YZ -0.12062 -0.02325 0.00454 -0.10218 -0.02277 46 4 C 1S -0.04302 0.02456 0.02477 -0.00566 0.06885 47 2S -0.17456 -0.14720 -0.12654 -0.13323 -0.12439 48 2PX -0.12399 0.37527 0.23975 0.30254 0.09641 49 2PY -0.13870 0.31755 0.01363 0.35998 -0.04083 50 2PZ 0.01317 0.00275 -0.03286 0.01329 -0.02556 51 3S 2.09032 -0.94232 -1.05510 0.01379 -2.08179 52 3PX -1.34354 0.45167 0.44032 0.82547 0.83756 53 3PY 0.04520 0.18408 0.47834 1.51782 -0.76031 54 3PZ 0.14127 -0.05021 -0.03188 0.18301 -0.17172 55 4XX 0.43870 -0.12545 -0.52426 -0.62322 0.35854 56 4YY -0.17996 -0.18100 0.26213 0.51648 -0.48602 57 4ZZ -0.31662 0.24978 0.17406 0.05167 0.32931 58 4XY 0.20399 -0.44653 -0.15822 -0.51973 -0.64362 59 4XZ -0.11672 0.06723 0.11406 -0.02467 -0.09505 60 4YZ -0.03522 0.15388 0.02042 0.11120 -0.10127 61 5 H 1S 0.07208 -0.08629 0.15646 0.02818 0.29325 62 2S -0.27401 -0.03584 -0.10992 -0.01451 0.08908 63 6 H 1S -0.14757 0.19990 -0.17535 0.03479 -0.22476 64 2S 0.24601 -0.02001 0.08335 0.02742 -0.03529 65 7 H 1S 0.14757 0.19990 -0.17535 -0.03479 0.22476 66 2S -0.24601 -0.02001 0.08335 -0.02742 0.03529 67 8 H 1S -0.07208 -0.08629 0.15646 -0.02818 -0.29325 68 2S 0.27401 -0.03584 -0.10992 0.01451 -0.08908 69 9 C 1S 0.02142 0.01296 -0.04021 -0.00247 0.04093 70 2S -0.13741 -0.05118 0.06130 0.00528 0.03379 71 2PX 0.10114 -0.07693 0.18149 0.12325 -0.11875 72 2PY -0.24723 0.08380 -0.09268 -0.14703 0.06040 73 2PZ 0.05278 0.02015 -0.04129 0.00252 0.03274 74 3S 0.26339 -0.13123 0.78769 0.30383 -1.33060 75 3PX 0.54945 -0.08245 0.40511 0.48231 -0.35062 76 3PY -0.71772 -0.08264 -0.28725 -0.69067 0.00569 77 3PZ 0.03618 -0.11133 -0.15988 0.06733 0.17216 78 4XX 0.56401 0.12125 0.18337 0.33502 0.04200 79 4YY -0.60425 -0.17987 -0.07472 -0.32339 -0.06792 80 4ZZ 0.13352 0.13025 -0.18106 -0.00177 0.12511 81 4XY -0.09433 0.18076 -0.34377 -0.14869 0.35469 82 4XZ -0.10000 0.11252 -0.20293 -0.08920 0.04021 83 4YZ 0.35711 -0.17955 0.05322 0.18034 -0.00546 84 10 H 1S -0.06626 -0.01483 0.01268 -0.03113 0.01736 85 2S 0.02651 0.05399 0.02063 -0.00312 0.02254 86 11 H 1S -0.10333 -0.08783 0.07748 -0.01833 -0.04307 87 2S -0.03958 0.02027 0.02455 0.00970 0.14329 88 12 C 1S -0.02142 0.01296 -0.04021 0.00247 -0.04093 89 2S 0.13741 -0.05118 0.06130 -0.00528 -0.03379 90 2PX -0.10114 -0.07693 0.18149 -0.12325 0.11875 91 2PY -0.24723 -0.08380 0.09268 -0.14703 0.06040 92 2PZ 0.05278 -0.02015 0.04129 0.00252 0.03274 93 3S -0.26339 -0.13123 0.78769 -0.30383 1.33060 94 3PX -0.54945 -0.08245 0.40511 -0.48231 0.35062 95 3PY -0.71772 0.08264 0.28725 -0.69067 0.00569 96 3PZ 0.03618 0.11133 0.15988 0.06733 0.17216 97 4XX -0.56401 0.12125 0.18337 -0.33502 -0.04200 98 4YY 0.60425 -0.17987 -0.07472 0.32339 0.06792 99 4ZZ -0.13352 0.13025 -0.18106 0.00177 -0.12511 100 4XY -0.09433 -0.18077 0.34377 -0.14869 0.35469 101 4XZ -0.10000 -0.11252 0.20293 -0.08920 0.04021 102 4YZ -0.35711 -0.17955 0.05322 -0.18034 0.00546 103 13 H 1S 0.10333 -0.08783 0.07748 0.01833 0.04307 104 2S 0.03958 0.02027 0.02455 -0.00970 -0.14329 105 14 H 1S 0.06626 -0.01483 0.01268 0.03113 -0.01736 106 2S -0.02651 0.05399 0.02063 0.00312 -0.02254 101 102 103 104 105 V V V V V Eigenvalues -- 4.09921 4.16097 4.17207 4.37330 4.38662 1 1 C 1S -0.27963 -0.13919 0.17575 0.08569 -0.24333 2 2S 1.84344 0.90976 -0.92897 -0.44108 1.43541 3 2PX -0.00396 -0.10345 -0.15546 -0.14678 0.11659 4 2PY -0.04557 0.14528 0.06797 0.10166 0.06251 5 2PZ -0.00596 0.00226 -0.00575 -0.00666 0.03071 6 3S 0.62374 0.40993 -0.88282 -0.77979 1.70170 7 3PX 0.03368 -0.00591 0.25715 0.25135 -0.31456 8 3PY 0.02298 -0.16194 -0.04601 -0.03369 -0.16259 9 3PZ 0.00461 -0.00351 0.04075 0.03647 -0.05839 10 4XX -1.12497 -0.42554 0.75035 0.44641 -1.00282 11 4YY -0.99224 -0.60424 0.59778 0.35784 -1.16254 12 4ZZ -1.08017 -0.55318 0.67230 0.29697 -0.90421 13 4XY -0.00402 -0.05636 -0.08099 -0.12157 0.10933 14 4XZ -0.00990 -0.00127 0.00351 0.01644 0.01258 15 4YZ 0.02032 -0.02239 -0.02345 -0.01155 -0.02996 16 2 C 1S -0.15424 -0.29764 -0.15022 -0.26763 0.04993 17 2S 1.08276 1.85280 0.85751 1.52954 -0.18194 18 2PX 0.09429 0.00880 -0.16063 -0.03694 0.17079 19 2PY -0.06784 0.04938 0.06607 0.14314 -0.07328 20 2PZ -0.00089 0.01148 -0.00393 0.01663 0.01551 21 3S 0.22230 0.87025 0.68219 1.81963 -0.47888 22 3PX -0.00211 0.00410 0.24112 -0.06700 -0.25750 23 3PY 0.02901 -0.03267 -0.14487 -0.44801 0.17134 24 3PZ -0.01189 -0.00614 -0.02046 -0.08175 -0.02369 25 4XX -0.52891 -1.15413 -0.59309 -1.26208 0.25502 26 4YY -0.60131 -1.15795 -0.61156 -1.03246 0.19082 27 4ZZ -0.59618 -1.15499 -0.55077 -1.00191 0.15761 28 4XY -0.04328 0.03134 0.15124 0.00858 -0.14817 29 4XZ 0.00964 -0.00203 0.02212 -0.02881 -0.01503 30 4YZ 0.00280 -0.00713 0.03446 -0.01930 0.00297 31 3 C 1S -0.15424 0.29764 -0.15022 -0.26763 -0.04993 32 2S 1.08276 -1.85280 0.85751 1.52954 0.18194 33 2PX 0.09429 -0.00880 -0.16063 -0.03694 -0.17079 34 2PY 0.06784 0.04938 -0.06607 -0.14314 -0.07328 35 2PZ 0.00089 0.01148 0.00393 -0.01663 0.01551 36 3S 0.22230 -0.87025 0.68219 1.81963 0.47888 37 3PX -0.00211 -0.00410 0.24112 -0.06700 0.25750 38 3PY -0.02901 -0.03267 0.14487 0.44801 0.17134 39 3PZ 0.01189 -0.00614 0.02046 0.08175 -0.02369 40 4XX -0.52891 1.15413 -0.59309 -1.26208 -0.25502 41 4YY -0.60131 1.15795 -0.61156 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0.06773 62 2S -0.24046 -0.07153 0.06757 0.04230 -0.14236 63 6 H 1S 0.07922 0.12058 0.07728 0.08244 -0.02683 64 2S -0.12292 -0.22120 -0.09178 -0.12081 0.00691 65 7 H 1S 0.07922 -0.12058 0.07728 0.08244 0.02683 66 2S -0.12292 0.22120 -0.09178 -0.12081 -0.00691 67 8 H 1S 0.12890 -0.05295 -0.06415 -0.03156 -0.06773 68 2S -0.24046 0.07153 0.06757 0.04230 0.14236 69 9 C 1S -0.09182 0.10198 -0.27309 0.21538 -0.24994 70 2S 0.56275 -0.45019 1.48976 -1.14852 1.36345 71 2PX 0.04827 -0.04791 -0.01424 0.08877 -0.02109 72 2PY 0.00805 0.06553 0.01956 -0.02438 -0.06179 73 2PZ -0.00275 0.02216 -0.01154 -0.00910 0.02084 74 3S 0.30116 -0.59238 1.05837 -1.36809 1.65952 75 3PX -0.09426 0.02885 -0.00747 -0.27254 -0.00209 76 3PY -0.08626 -0.16052 -0.09274 0.05034 0.12195 77 3PZ -0.07184 -0.04363 0.03896 -0.06535 -0.01082 78 4XX -0.31970 0.24234 -1.00337 0.93026 -0.91209 79 4YY -0.31004 0.37257 -0.91112 0.77930 -1.07318 80 4ZZ -0.35849 0.38354 -1.05724 0.78602 -0.94061 81 4XY -0.04584 0.07324 -0.03003 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0.04737 -0.00440 102 4YZ -0.00736 0.03446 -0.03374 0.07517 -0.06835 103 13 H 1S 0.02288 0.02419 0.08231 -0.04595 -0.02847 104 2S -0.15973 -0.08200 -0.26727 0.14748 0.26726 105 14 H 1S 0.06571 0.01927 0.09783 0.00334 -0.02178 106 2S -0.09994 -0.17781 -0.32740 0.21302 0.29340 106 V Eigenvalues -- 4.60242 1 1 C 1S 0.20181 2 2S -1.09517 3 2PX -0.15666 4 2PY -0.02337 5 2PZ -0.01228 6 3S -2.08012 7 3PX 0.55752 8 3PY 0.36124 9 3PZ 0.08320 10 4XX 0.86512 11 4YY 1.01231 12 4ZZ 0.71546 13 4XY -0.14876 14 4XZ -0.00524 15 4YZ 0.04613 16 2 C 1S -0.16089 17 2S 0.92108 18 2PX -0.09238 19 2PY 0.11559 20 2PZ 0.00896 21 3S 1.89205 22 3PX -0.06217 23 3PY -0.49220 24 3PZ -0.07187 25 4XX -0.91519 26 4YY -0.65584 27 4ZZ -0.57211 28 4XY 0.01871 29 4XZ -0.06603 30 4YZ 0.00214 31 3 C 1S 0.16089 32 2S -0.92108 33 2PX 0.09238 34 2PY 0.11559 35 2PZ 0.00896 36 3S -1.89205 37 3PX 0.06217 38 3PY -0.49220 39 3PZ -0.07187 40 4XX 0.91519 41 4YY 0.65584 42 4ZZ 0.57211 43 4XY 0.01871 44 4XZ -0.06603 45 4YZ -0.00214 46 4 C 1S -0.20181 47 2S 1.09517 48 2PX 0.15666 49 2PY -0.02337 50 2PZ -0.01228 51 3S 2.08012 52 3PX -0.55752 53 3PY 0.36124 54 3PZ 0.08320 55 4XX -0.86512 56 4YY -1.01231 57 4ZZ -0.71546 58 4XY -0.14876 59 4XZ -0.00524 60 4YZ -0.04613 61 5 H 1S -0.06611 62 2S 0.04924 63 6 H 1S 0.03558 64 2S -0.08995 65 7 H 1S -0.03558 66 2S 0.08995 67 8 H 1S 0.06611 68 2S -0.04924 69 9 C 1S -0.24732 70 2S 1.28129 71 2PX -0.05883 72 2PY -0.01889 73 2PZ 0.04634 74 3S 2.45932 75 3PX 0.23203 76 3PY 0.19084 77 3PZ -0.16297 78 4XX -0.99266 79 4YY -1.08152 80 4ZZ -0.87873 81 4XY 0.08129 82 4XZ 0.01537 83 4YZ 0.03348 84 10 H 1S -0.03138 85 2S -0.22426 86 11 H 1S -0.00601 87 2S -0.30359 88 12 C 1S 0.24732 89 2S -1.28129 90 2PX 0.05883 91 2PY -0.01889 92 2PZ 0.04634 93 3S -2.45932 94 3PX -0.23203 95 3PY 0.19084 96 3PZ -0.16296 97 4XX 0.99266 98 4YY 1.08152 99 4ZZ 0.87873 100 4XY 0.08129 101 4XZ 0.01537 102 4YZ -0.03348 103 13 H 1S 0.00601 104 2S 0.30359 105 14 H 1S 0.03138 106 2S 0.22426 Density Matrix: 1 2 3 4 5 1 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-0.00039 -0.00171 0.00056 105 14 H 1S 0.06164 -0.00095 -0.00097 0.00747 0.00000 106 2S 0.06229 -0.00265 -0.00250 0.00708 0.00000 101 102 103 104 105 101 4XZ 0.00072 102 4YZ 0.00000 0.00058 103 13 H 1S 0.00158 0.00071 0.21525 104 2S 0.00035 0.00015 0.11367 0.15703 105 14 H 1S 0.00037 0.00002 -0.00046 -0.00741 0.21337 106 2S 0.00012 0.00001 -0.00766 -0.02222 0.11382 106 106 2S 0.16548 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75978 4 2PY 0.73306 5 2PZ 0.57774 6 3S 0.50231 7 3PX 0.20188 8 3PY 0.20061 9 3PZ 0.43060 10 4XX 0.01005 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01195 14 4XZ 0.00384 15 4YZ 0.00534 16 2 C 1S 1.99186 17 2S 0.70786 18 2PX 0.74277 19 2PY 0.73833 20 2PZ 0.56638 21 3S 0.53291 22 3PX 0.18346 23 3PY 0.23508 24 3PZ 0.41582 25 4XX 0.00014 26 4YY 0.01411 27 4ZZ -0.02353 28 4XY 0.00951 29 4XZ 0.00646 30 4YZ 0.00195 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74277 34 2PY 0.73833 35 2PZ 0.56638 36 3S 0.53291 37 3PX 0.18346 38 3PY 0.23508 39 3PZ 0.41582 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99184 47 2S 0.70864 48 2PX 0.75978 49 2PY 0.73306 50 2PZ 0.57774 51 3S 0.50231 52 3PX 0.20188 53 3PY 0.20061 54 3PZ 0.43060 55 4XX 0.01005 56 4YY 0.00173 57 4ZZ -0.02346 58 4XY 0.01195 59 4XZ 0.00384 60 4YZ 0.00534 61 5 H 1S 0.53343 62 2S 0.34384 63 6 H 1S 0.53225 64 2S 0.34174 65 7 H 1S 0.53225 66 2S 0.34174 67 8 H 1S 0.53343 68 2S 0.34384 69 9 C 1S 1.99208 70 2S 0.68029 71 2PX 0.70624 72 2PY 0.69363 73 2PZ 0.71189 74 3S 0.59795 75 3PX 0.30105 76 3PY 0.25606 77 3PZ 0.33246 78 4XX 0.00163 79 4YY -0.00285 80 4ZZ 0.00724 81 4XY 0.01051 82 4XZ 0.00561 83 4YZ 0.00492 84 10 H 1S 0.52574 85 2S 0.32476 86 11 H 1S 0.53050 87 2S 0.32998 88 12 C 1S 1.99208 89 2S 0.68029 90 2PX 0.70624 91 2PY 0.69363 92 2PZ 0.71189 93 3S 0.59795 94 3PX 0.30105 95 3PY 0.25606 96 3PZ 0.33246 97 4XX 0.00163 98 4YY -0.00285 99 4ZZ 0.00724 100 4XY 0.01051 101 4XZ 0.00561 102 4YZ 0.00492 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.665112 -0.032211 0.435981 0.361585 -0.035830 2 C 0.665112 4.934232 -0.039849 -0.032211 -0.050021 0.361438 3 C -0.032211 -0.039849 4.934232 0.665112 0.005827 0.000278 4 C 0.435981 -0.032211 0.665112 4.826546 -0.047882 0.005068 5 H 0.361585 -0.050021 0.005827 -0.047882 0.614979 -0.008026 6 H -0.035830 0.361438 0.000278 0.005068 -0.008026 0.600692 7 H 0.005068 0.000278 0.361438 -0.035830 -0.000167 0.000013 8 H -0.047882 0.005827 -0.050021 0.361585 -0.005102 -0.000167 9 C -0.027372 -0.028050 0.371965 -0.035436 -0.000093 0.003777 10 H 0.003809 0.001472 -0.041263 -0.007369 0.000007 0.000035 11 H 0.000777 0.003799 -0.029602 0.003142 0.000009 -0.000140 12 C -0.035436 0.371965 -0.028050 -0.027372 0.006482 -0.051529 13 H 0.003142 -0.029602 0.003799 0.000777 -0.000148 -0.004162 14 H -0.007369 -0.041263 0.001472 0.003809 -0.000178 0.002543 7 8 9 10 11 12 1 C 0.005068 -0.047882 -0.027372 0.003809 0.000777 -0.035436 2 C 0.000278 0.005827 -0.028050 0.001472 0.003799 0.371965 3 C 0.361438 -0.050021 0.371965 -0.041263 -0.029602 -0.028050 4 C -0.035830 0.361585 -0.035436 -0.007369 0.003142 -0.027372 5 H -0.000167 -0.005102 -0.000093 0.000007 0.000009 0.006482 6 H 0.000013 -0.000167 0.003777 0.000035 -0.000140 -0.051529 7 H 0.600692 -0.008026 -0.051529 0.002543 -0.004162 0.003777 8 H -0.008026 0.614979 0.006482 -0.000178 -0.000148 -0.000093 9 C -0.051529 0.006482 5.031065 0.359874 0.364904 0.372943 10 H 0.002543 -0.000178 0.359874 0.606490 -0.037742 -0.036899 11 H -0.004162 -0.000148 0.364904 -0.037742 0.599606 -0.032908 12 C 0.003777 -0.000093 0.372943 -0.036899 -0.032908 5.031065 13 H -0.000140 0.000009 -0.032908 -0.006978 -0.000081 0.364904 14 H 0.000035 0.000007 -0.036899 0.006698 -0.006978 0.359874 13 14 1 C 0.003142 -0.007369 2 C -0.029602 -0.041263 3 C 0.003799 0.001472 4 C 0.000777 0.003809 5 H -0.000148 -0.000178 6 H -0.004162 0.002543 7 H -0.000140 0.000035 8 H 0.000009 0.000007 9 C -0.032908 -0.036899 10 H -0.006978 0.006698 11 H -0.000081 -0.006978 12 C 0.364904 0.359874 13 H 0.599606 -0.037742 14 H -0.037742 0.606490 Mulliken charges: 1 1 C -0.115919 2 C -0.123125 3 C -0.123125 4 C -0.115919 5 H 0.122729 6 H 0.126011 7 H 0.126011 8 H 0.122729 9 C -0.298724 10 H 0.149503 11 H 0.139524 12 C -0.298724 13 H 0.139524 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.002886 3 C 0.002886 4 C 0.006810 9 C -0.009697 12 C -0.009697 APT charges: 1 1 C 0.000927 2 C -0.029413 3 C -0.029413 4 C 0.000927 5 H 0.001357 6 H -0.002467 7 H -0.002467 8 H 0.001357 9 C 0.103924 10 H -0.043327 11 H -0.031001 12 C 0.103924 13 H -0.031001 14 H -0.043327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002284 2 C -0.031880 3 C -0.031880 4 C 0.002284 9 C 0.029596 12 C 0.029596 Electronic spatial extent (au): = 508.2421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8888 YYYY= -295.4449 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609487814D+02 E-N=-9.769113389741D+02 KE= 2.310703016384D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409562 1.201252 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264766 25 V 0.097600 0.948796 26 V 0.139795 0.930361 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270642 30 V 0.173890 1.208531 31 V 0.194521 1.184216 32 V 0.212148 1.077906 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269877 1.467273 36 V 0.342131 1.413706 37 V 0.408896 1.816892 38 V 0.482373 1.628605 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105783 44 V 0.601589 2.225641 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561526 48 V 0.648332 1.998516 49 V 0.661960 2.269028 50 V 0.724547 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671702 55 V 0.851674 2.756099 56 V 0.865269 2.638506 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506157 63 V 1.063317 2.192684 64 V 1.066504 2.232262 65 V 1.086373 2.133935 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345360 2.443748 69 V 1.385947 2.442059 70 V 1.410979 2.481269 71 V 1.508579 2.637382 72 V 1.517438 2.712555 73 V 1.578981 2.734065 74 V 1.598498 2.740595 75 V 1.703700 2.741708 76 V 1.727591 3.076560 77 V 1.852888 3.098459 78 V 1.861000 3.120666 79 V 1.902087 3.181701 80 V 1.933572 3.448197 81 V 1.943596 3.337605 82 V 2.007152 3.402461 83 V 2.036411 3.319204 84 V 2.054975 3.426342 85 V 2.181406 3.483694 86 V 2.187770 3.600060 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383353 3.764998 91 V 2.389471 3.743272 92 V 2.520275 3.898883 93 V 2.530306 4.099591 94 V 2.559967 3.895594 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552065 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902443 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172067 10.226328 104 V 4.373298 10.217894 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703016384D+02 Exact polarizability: 69.200 0.000 69.202 0.000 1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 2.449 51.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.5875 -7.8225 -4.9405 -0.0008 -0.0003 0.0003 Low frequencies --- 189.1888 300.9962 480.9315 Diagonal vibrational polarizability: 0.9949444 1.1421451 3.9889895 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 189.1888 300.9958 480.9314 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.09 0.02 0.03 -0.13 0.11 0.11 0.04 2 6 -0.02 -0.01 0.05 0.00 0.00 0.18 0.09 0.05 -0.05 3 6 -0.02 0.01 -0.05 0.00 0.00 0.18 -0.09 0.05 -0.05 4 6 -0.02 0.01 -0.09 -0.02 0.03 -0.13 -0.11 0.11 0.04 5 1 -0.04 -0.04 0.24 0.04 -0.01 -0.13 0.17 0.06 -0.15 6 1 -0.06 -0.03 0.17 -0.05 -0.03 0.45 -0.04 0.08 -0.34 7 1 -0.06 0.03 -0.17 0.05 -0.03 0.45 0.04 0.08 -0.34 8 1 -0.04 0.04 -0.24 -0.04 -0.01 -0.13 -0.17 0.06 -0.15 9 6 0.04 0.05 0.14 -0.05 -0.01 -0.04 -0.13 -0.13 0.07 10 1 0.29 0.28 0.18 -0.34 -0.08 -0.09 -0.31 -0.33 0.03 11 1 -0.07 0.00 0.41 0.07 0.00 -0.29 -0.09 0.00 -0.19 12 6 0.04 -0.05 -0.14 0.05 -0.01 -0.04 0.13 -0.13 0.07 13 1 -0.07 0.00 -0.41 -0.07 0.00 -0.29 0.09 0.00 -0.19 14 1 0.29 -0.28 -0.18 0.34 -0.08 -0.09 0.31 -0.33 0.03 4 5 6 A A A Frequencies -- 519.3755 572.5835 674.7484 Red. masses -- 2.1597 5.4060 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8367 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 -0.21 0.03 0.03 -0.05 -0.04 0.02 2 6 0.03 0.00 -0.15 0.00 0.34 -0.01 -0.04 -0.01 0.06 3 6 0.03 0.00 0.15 0.00 -0.34 0.01 0.04 -0.01 0.06 4 6 0.00 0.02 -0.17 -0.21 -0.03 -0.03 0.05 -0.04 0.02 5 1 -0.04 -0.08 0.52 -0.06 -0.22 -0.05 -0.03 0.07 -0.43 6 1 0.01 -0.02 0.02 0.07 0.36 -0.19 0.10 0.05 -0.45 7 1 0.01 0.02 -0.02 0.07 -0.36 0.19 -0.10 0.05 -0.45 8 1 -0.04 0.08 -0.52 -0.06 0.22 0.05 0.03 0.07 -0.43 9 6 -0.01 -0.02 0.01 0.19 -0.06 -0.03 0.02 0.04 0.01 10 1 -0.31 -0.07 -0.04 0.18 -0.07 -0.03 -0.19 0.02 -0.03 11 1 0.13 -0.05 -0.23 0.03 0.19 -0.03 0.13 0.01 -0.16 12 6 -0.01 0.02 -0.01 0.19 0.06 0.03 -0.02 0.04 0.01 13 1 0.13 0.05 0.23 0.03 -0.19 0.03 -0.13 0.01 -0.16 14 1 -0.31 0.07 0.04 0.18 0.07 0.03 0.19 0.02 -0.03 7 8 9 A A A Frequencies -- 765.2534 781.6813 858.7740 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0426 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 0.02 -0.01 -0.04 0.13 -0.08 -0.02 -0.04 2 6 0.02 -0.05 0.08 -0.01 -0.05 0.03 -0.10 -0.13 -0.03 3 6 -0.02 -0.05 0.08 -0.01 0.05 -0.03 -0.10 0.13 0.03 4 6 -0.09 0.06 0.02 -0.01 0.04 -0.13 -0.08 0.02 0.04 5 1 0.13 0.06 -0.23 0.02 0.03 -0.26 -0.14 0.04 0.05 6 1 -0.07 -0.02 -0.16 0.07 0.02 -0.62 -0.31 -0.15 0.06 7 1 0.07 -0.02 -0.16 0.07 -0.02 0.62 -0.31 0.15 -0.06 8 1 -0.13 0.06 -0.23 0.02 -0.03 0.26 -0.14 -0.04 -0.05 9 6 -0.01 -0.03 -0.09 0.00 0.01 -0.03 0.20 0.16 -0.06 10 1 0.22 0.42 -0.03 0.10 0.00 -0.01 -0.05 0.04 -0.10 11 1 -0.13 -0.16 0.31 -0.03 0.01 0.04 0.25 0.29 -0.30 12 6 0.01 -0.03 -0.09 0.00 -0.01 0.03 0.20 -0.16 0.06 13 1 0.13 -0.16 0.31 -0.03 -0.01 -0.04 0.25 -0.29 0.30 14 1 -0.22 0.42 -0.03 0.10 0.00 0.01 -0.05 -0.04 0.10 10 11 12 A A A Frequencies -- 938.2286 971.2259 972.5731 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.02 0.12 0.20 0.06 0.02 0.01 0.08 2 6 -0.08 -0.14 -0.03 -0.05 0.09 0.00 0.01 -0.03 -0.07 3 6 0.08 -0.14 -0.03 -0.05 -0.09 0.00 -0.01 -0.03 -0.07 4 6 0.05 0.04 -0.02 0.12 -0.20 -0.06 -0.02 0.01 0.08 5 1 -0.18 0.24 0.08 0.04 0.38 0.05 0.07 0.12 -0.51 6 1 -0.23 -0.15 -0.05 -0.42 0.11 -0.11 -0.06 -0.09 0.43 7 1 0.23 -0.15 -0.05 -0.42 -0.11 0.11 0.06 -0.09 0.43 8 1 0.18 0.24 0.08 0.04 -0.38 -0.05 -0.07 0.12 -0.51 9 6 -0.15 0.05 0.03 -0.03 0.09 -0.04 0.03 0.02 0.00 10 1 -0.13 0.16 0.03 -0.05 0.12 -0.04 0.02 -0.08 -0.01 11 1 -0.33 0.34 0.04 -0.11 0.19 -0.02 0.01 0.08 -0.05 12 6 0.15 0.05 0.03 -0.03 -0.09 0.04 -0.03 0.02 0.00 13 1 0.33 0.34 0.04 -0.11 -0.19 0.02 -0.01 0.08 -0.05 14 1 0.13 0.16 0.03 -0.05 -0.12 0.04 -0.02 -0.08 -0.01 13 14 15 A A A Frequencies -- 989.2771 1012.6117 1053.4393 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 2 6 -0.01 -0.01 0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 3 6 -0.01 0.01 -0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 4 6 0.01 -0.02 0.08 0.17 -0.09 0.02 -0.01 0.02 0.00 5 1 -0.07 -0.05 0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 6 1 0.04 0.04 -0.39 0.00 0.14 0.21 0.02 -0.04 0.14 7 1 0.04 -0.04 0.39 0.00 0.14 0.21 0.02 0.04 -0.14 8 1 -0.07 0.05 -0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 9 6 0.00 -0.02 -0.01 -0.17 -0.09 -0.03 -0.02 0.01 -0.18 10 1 0.06 -0.04 0.00 0.09 0.21 0.02 0.48 0.12 -0.09 11 1 -0.01 -0.03 0.02 -0.26 -0.19 0.26 -0.28 0.02 0.29 12 6 0.00 0.02 0.01 0.17 -0.09 -0.03 -0.02 -0.01 0.18 13 1 -0.01 0.03 -0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 14 1 0.06 0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 16 17 18 A A A Frequencies -- 1078.0505 1182.5798 1201.1934 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 2 6 0.05 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 0.06 3 6 0.05 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.06 4 6 0.01 0.06 0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 5 1 0.16 -0.34 0.04 -0.22 0.39 0.03 -0.04 0.07 -0.05 6 1 0.16 0.05 -0.04 0.42 -0.02 0.04 0.13 0.01 -0.07 7 1 0.16 -0.05 0.04 0.42 0.02 -0.04 -0.13 0.01 -0.07 8 1 0.16 0.34 -0.04 -0.22 -0.39 -0.03 0.04 0.07 -0.05 9 6 -0.06 0.13 -0.01 0.01 -0.02 0.02 -0.01 0.01 -0.05 10 1 -0.21 0.26 -0.04 -0.05 0.01 0.01 0.37 -0.47 0.00 11 1 -0.18 0.38 -0.09 -0.16 0.30 -0.04 -0.20 0.23 0.05 12 6 -0.06 -0.13 0.01 0.01 0.02 -0.02 0.01 0.01 -0.05 13 1 -0.18 -0.38 0.09 -0.16 -0.30 0.04 0.20 0.23 0.05 14 1 -0.21 -0.26 0.04 -0.05 -0.01 -0.01 -0.37 -0.47 0.00 19 20 21 A A A Frequencies -- 1213.4661 1280.9257 1369.8366 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 0.04 -0.01 0.00 -0.02 0.04 0.01 2 6 -0.04 0.03 0.01 -0.03 -0.02 -0.03 -0.05 0.01 -0.01 3 6 0.04 0.03 0.01 -0.03 0.02 0.03 0.05 0.01 -0.01 4 6 -0.02 -0.03 0.01 0.04 0.01 0.00 0.02 0.04 0.01 5 1 0.21 -0.37 -0.05 0.13 -0.19 0.00 0.16 -0.30 -0.03 6 1 -0.53 0.04 -0.08 -0.20 -0.02 0.00 0.33 0.00 0.04 7 1 0.53 0.04 -0.08 -0.20 0.02 0.00 -0.33 0.00 0.04 8 1 -0.21 -0.37 -0.05 0.13 0.19 0.00 -0.16 -0.30 -0.03 9 6 0.00 0.02 0.00 0.01 -0.06 0.05 0.05 -0.07 0.00 10 1 0.05 -0.07 0.00 0.10 -0.37 0.06 -0.12 0.19 -0.02 11 1 -0.05 0.12 -0.02 -0.27 0.42 0.00 -0.23 0.39 -0.03 12 6 0.00 0.02 0.00 0.01 0.06 -0.05 -0.05 -0.07 0.00 13 1 0.05 0.12 -0.02 -0.27 -0.42 0.00 0.23 0.39 -0.03 14 1 -0.05 -0.07 0.00 0.10 0.37 -0.06 0.12 0.19 -0.02 22 23 24 A A A Frequencies -- 1379.4021 1418.5327 1456.0630 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.01 0.06 0.01 0.01 0.14 0.02 2 6 0.03 0.03 -0.01 -0.09 -0.04 -0.02 -0.10 -0.04 -0.02 3 6 0.03 -0.03 0.01 0.09 -0.04 -0.02 -0.10 0.04 0.02 4 6 -0.02 -0.01 0.00 0.01 0.06 0.01 0.01 -0.14 -0.02 5 1 -0.06 0.08 0.02 0.22 -0.38 -0.03 0.28 -0.35 -0.03 6 1 0.13 0.02 0.02 0.30 -0.06 0.03 0.49 -0.05 0.06 7 1 0.13 -0.02 -0.02 -0.30 -0.06 0.03 0.49 0.05 -0.06 8 1 -0.06 -0.08 -0.02 -0.22 -0.38 -0.03 0.28 0.35 0.03 9 6 -0.05 0.14 0.03 -0.10 0.06 0.00 0.01 0.00 0.00 10 1 0.26 -0.59 0.05 0.12 -0.13 0.03 0.10 0.01 0.00 11 1 0.12 -0.10 0.00 0.16 -0.36 0.03 0.08 -0.04 -0.06 12 6 -0.05 -0.14 -0.03 0.10 0.06 0.00 0.01 0.00 0.00 13 1 0.12 0.10 0.00 -0.16 -0.36 0.03 0.08 0.04 0.06 14 1 0.26 0.59 -0.05 -0.12 -0.13 0.03 0.10 -0.01 0.00 25 26 27 A A A Frequencies -- 1499.0529 1510.5902 1659.4700 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 0.28 0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 -0.16 0.03 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 0.16 -0.03 4 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 -0.01 5 1 -0.01 0.03 0.00 0.02 -0.02 -0.01 -0.04 -0.17 -0.04 6 1 0.01 0.00 0.00 0.06 -0.01 0.01 -0.24 -0.19 -0.07 7 1 -0.01 0.00 0.00 0.06 0.01 -0.01 -0.24 0.19 0.07 8 1 0.01 0.03 0.00 0.02 0.02 0.01 -0.04 0.17 0.04 9 6 -0.04 -0.03 0.03 0.05 0.03 -0.03 -0.03 -0.03 0.02 10 1 0.42 0.24 0.09 -0.43 -0.21 -0.09 -0.10 0.03 -0.01 11 1 0.16 0.10 -0.47 -0.15 -0.10 0.47 -0.21 0.19 0.08 12 6 0.04 -0.03 0.03 0.05 -0.03 0.03 -0.03 0.03 -0.02 13 1 -0.16 0.10 -0.47 -0.15 0.10 -0.47 -0.21 -0.19 -0.08 14 1 -0.42 0.24 0.09 -0.43 0.21 0.09 -0.10 -0.03 0.01 28 29 30 A A A Frequencies -- 1724.2949 2979.8660 2991.0232 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0666 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.25 0.15 0.07 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 -0.25 0.15 0.07 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.01 0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.04 -0.01 0.00 0.01 0.00 -0.05 0.02 0.01 -0.05 10 1 -0.07 -0.01 -0.01 -0.10 -0.02 0.69 -0.09 -0.01 0.68 11 1 -0.12 0.03 0.11 -0.04 -0.03 -0.04 -0.13 -0.08 -0.09 12 6 0.04 -0.01 0.00 0.01 0.00 0.05 -0.02 0.01 -0.05 13 1 0.12 0.03 0.11 -0.04 0.03 0.04 0.13 -0.08 -0.09 14 1 0.07 -0.01 -0.01 -0.10 0.02 -0.69 0.09 -0.01 0.68 31 32 33 A A A Frequencies -- 3075.6355 3075.9598 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3609 41.9965 0.2022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 6 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.42 0.05 7 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.42 0.05 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 9 6 0.04 0.03 0.04 0.04 0.03 0.03 0.00 0.00 0.00 10 1 0.03 0.01 -0.16 0.02 0.01 -0.05 0.00 0.00 0.00 11 1 -0.52 -0.33 -0.29 -0.54 -0.35 -0.29 0.02 0.01 0.01 12 6 -0.04 0.03 0.04 0.04 -0.03 -0.03 0.00 0.00 0.00 13 1 0.52 -0.33 -0.29 -0.54 0.35 0.29 -0.02 0.01 0.01 14 1 -0.03 0.01 -0.16 0.02 -0.01 0.05 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.2065 3187.6909 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3288 58.2536 23.5383 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.01 -0.01 -0.05 -0.02 -0.01 2 6 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 -0.04 0.00 3 6 0.00 0.05 0.01 0.00 -0.05 -0.01 0.00 0.04 0.00 4 6 0.03 -0.02 -0.01 0.04 -0.01 -0.01 -0.05 0.02 0.01 5 1 -0.35 -0.19 -0.06 0.38 0.19 0.07 0.50 0.27 0.09 6 1 0.00 0.57 0.06 0.00 0.56 0.06 0.00 0.40 0.05 7 1 0.00 -0.57 -0.06 0.00 0.56 0.06 0.00 -0.40 -0.05 8 1 -0.35 0.19 0.06 -0.38 0.19 0.07 0.50 -0.27 -0.09 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 -0.03 -0.02 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.02 0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03713 358.00146 674.92203 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00110 Z 0.00000 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04116 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.07 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.90 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.15 4425.61 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328043D-43 -43.484070 -100.125770 Total V=0 0.994786D+13 12.997730 29.928379 Vib (Bot) 0.110805D-55 -55.955442 -128.842166 Vib (Bot) 1 0.105820D+01 0.024567 0.056568 Vib (Bot) 2 0.631471D+00 -0.199647 -0.459703 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310962D+00 -0.507292 -1.168083 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336014D+01 0.526358 1.211983 Vib (V=0) 1 0.167038D+01 0.222815 0.513050 Vib (V=0) 2 0.130545D+01 0.115761 0.266551 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007894 0.000016785 0.000001021 2 6 0.000016844 0.000000023 -0.000000797 3 6 0.000016845 -0.000000028 0.000000801 4 6 -0.000007896 -0.000016786 -0.000001018 5 1 0.000001288 -0.000002002 -0.000001830 6 1 0.000001317 -0.000000245 -0.000003150 7 1 0.000001317 0.000000247 0.000003145 8 1 0.000001289 0.000002003 0.000001829 9 6 -0.000018509 0.000010537 0.000007282 10 1 0.000001354 -0.000002028 -0.000004261 11 1 0.000005600 0.000000656 0.000001010 12 6 -0.000018507 -0.000010538 -0.000007288 13 1 0.000005599 -0.000000657 -0.000001007 14 1 0.000001351 0.000002034 0.000004261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018509 RMS 0.000007603 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012506 RMS 0.000003259 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018759 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R2 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R5 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R6 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R9 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R10 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R11 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R12 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R13 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R14 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 A1 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A2 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A3 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A4 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A5 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A6 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A7 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A8 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A9 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A10 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A11 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A12 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A13 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A14 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A15 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A16 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A17 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A18 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A19 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A20 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A21 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A22 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A23 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A24 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 D1 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D2 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D3 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D4 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D5 -0.24079 0.00000 0.00000 0.00014 0.00014 -0.24065 D6 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D7 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D8 -0.20058 0.00000 0.00000 0.00013 0.00013 -0.20045 D9 0.52510 0.00000 0.00000 -0.00023 -0.00023 0.52487 D10 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D11 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D12 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D13 -0.53607 0.00000 0.00000 -0.00025 -0.00025 -0.53632 D14 1.48742 0.00000 0.00000 -0.00031 -0.00031 1.48711 D15 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D16 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D17 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D18 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D19 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D20 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D21 0.52510 0.00000 0.00000 -0.00023 -0.00023 0.52487 D22 1.48742 0.00000 0.00000 -0.00031 -0.00031 1.48711 D23 -0.53607 0.00000 0.00000 -0.00025 -0.00025 -0.53632 D24 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D25 -0.73683 0.00000 0.00000 0.00034 0.00034 -0.73648 D26 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D27 1.36246 0.00000 0.00000 0.00037 0.00037 1.36283 D28 1.36246 0.00000 0.00000 0.00037 0.00037 1.36283 D29 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D30 -2.82143 0.00000 0.00000 0.00040 0.00040 -2.82103 D31 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D32 1.22977 0.00000 0.00000 0.00043 0.00043 1.23019 D33 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000619 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-4.719084D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4672 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0879 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5123 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0879 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5123 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0878 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5397 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7261 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.5487 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.8079 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.4049 -DE/DX = 0.0 ! ! A6 A(6,2,12) 118.6676 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.8079 -DE/DX = 0.0 ! ! A8 A(4,3,9) 120.4049 -DE/DX = 0.0 ! ! A9 A(7,3,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.7151 -DE/DX = 0.0 ! ! A11 A(1,4,8) 118.5487 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.7261 -DE/DX = 0.0 ! ! A13 A(3,9,10) 108.4323 -DE/DX = 0.0 ! ! A14 A(3,9,11) 110.8645 -DE/DX = 0.0 ! ! A15 A(3,9,12) 111.9048 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9697 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5317 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9451 -DE/DX = 0.0 ! ! A19 A(2,12,9) 111.9048 -DE/DX = 0.0 ! ! A20 A(2,12,13) 110.8645 -DE/DX = 0.0 ! ! A21 A(2,12,14) 108.4323 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.9451 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.5317 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9697 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -177.9059 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -1.9342 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 0.917 -DE/DX = 0.0 ! ! D4 D(5,1,2,12) 176.8888 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -13.7963 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 167.3556 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 167.3556 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -11.4925 -DE/DX = 0.0 ! ! D9 D(1,2,12,9) 30.0857 -DE/DX = 0.0 ! ! D10 D(1,2,12,13) 153.2283 -DE/DX = 0.0 ! ! D11 D(1,2,12,14) -90.8342 -DE/DX = 0.0 ! ! D12 D(6,2,12,9) -153.8573 -DE/DX = 0.0 ! ! D13 D(6,2,12,13) -30.7147 -DE/DX = 0.0 ! ! D14 D(6,2,12,14) 85.2228 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) -177.9059 -DE/DX = 0.0 ! ! D16 D(7,3,4,8) 0.917 -DE/DX = 0.0 ! ! D17 D(9,3,4,1) -1.9341 -DE/DX = 0.0 ! ! D18 D(9,3,4,8) 176.8888 -DE/DX = 0.0 ! ! D19 D(4,3,9,10) -90.8342 -DE/DX = 0.0 ! ! D20 D(4,3,9,11) 153.2283 -DE/DX = 0.0 ! ! D21 D(4,3,9,12) 30.0857 -DE/DX = 0.0 ! ! D22 D(7,3,9,10) 85.2228 -DE/DX = 0.0 ! ! D23 D(7,3,9,11) -30.7147 -DE/DX = 0.0 ! ! D24 D(7,3,9,12) -153.8573 -DE/DX = 0.0 ! ! D25 D(3,9,12,2) -42.2171 -DE/DX = 0.0 ! ! D26 D(3,9,12,13) -165.8784 -DE/DX = 0.0 ! ! D27 D(3,9,12,14) 78.0634 -DE/DX = 0.0 ! ! D28 D(10,9,12,2) 78.0634 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -45.5978 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -161.656 -DE/DX = 0.0 ! ! D31 D(11,9,12,2) -165.8783 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 70.4604 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -45.5978 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RB3LYP|6-31G(d)|C6H8|JR3915|28-Jan -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,1.2520107965,0.7239276805,0.118692 7196|C,0.1054829093,1.4234704896,0.0928327448|C,0.1054681043,-1.423470 4672,-0.0928369705|C,1.252002958,-0.7239392555,-0.1187018835|H,2.20271 35236,1.2214399195,0.2972092836|H,0.1075229261,2.5020169591,0.23507201 82|H,0.1074966435,-2.5020169901,-0.2350760211|H,2.2026998868,-1.221461 1565,-0.2972223967|C,-1.2034563486,-0.7361314943,0.2252639738|H,-1.369 2514553,-0.788493773,1.315131543|H,-2.0453045846,-1.2677163884,-0.2337 980343|C,-1.2034498037,0.7361447388,-0.2252627925|H,-2.0452908175,1.26 77382075,0.2338025215|H,-1.3692487384,0.78850853,-1.3151297061||Versio 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Job cpu time: 0 days 0 hours 2 minutes 18.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 12:42:50 2018.