Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1228. 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 13-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\cyclodiene_ optPM6+631GdMO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------------- cyclodiene_optPM6+631GdMO ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.11374 -1.42507 0.06427 H 0.11584 -2.50626 0.18473 C 1.26025 -0.72619 0.10406 H 2.21099 -1.22719 0.27235 C 1.26025 0.72619 -0.10406 H 2.21098 1.22719 -0.27235 C 0.11373 1.42507 -0.06427 H 0.11583 2.50626 -0.18473 C -1.19536 0.7316 0.23964 H -1.36168 0.7627 1.33022 H -2.03692 1.27217 -0.20934 C -1.19536 -0.7316 -0.23964 H -1.36168 -0.7627 -1.33022 H -2.03691 -1.27217 0.20934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5123 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0878 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4672 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0878 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3433 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5123 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) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0964 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.8061 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.6631 calculate D2E/DX2 analytically ! ! A3 A(3,1,12) 120.4113 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.7264 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.7171 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 118.5463 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 118.5463 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 120.7172 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 120.7264 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 120.8061 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 120.4113 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 118.6631 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 108.429 calculate D2E/DX2 analytically ! ! A14 A(7,9,11) 110.8589 calculate D2E/DX2 analytically ! ! A15 A(7,9,12) 111.9142 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.9679 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.5346 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.943 calculate D2E/DX2 analytically ! ! A19 A(1,12,9) 111.9142 calculate D2E/DX2 analytically ! ! A20 A(1,12,13) 108.429 calculate D2E/DX2 analytically ! ! A21 A(1,12,14) 110.8589 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.5346 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.943 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.9679 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.917 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 177.9063 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) -176.8901 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) 1.9332 calculate D2E/DX2 analytically ! ! D5 D(2,1,12,9) 153.8918 calculate D2E/DX2 analytically ! ! D6 D(2,1,12,13) -85.181 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,14) 30.7492 calculate D2E/DX2 analytically ! ! D8 D(3,1,12,9) -30.0499 calculate D2E/DX2 analytically ! ! D9 D(3,1,12,13) 90.8773 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,14) -153.1924 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -167.3738 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) 13.7776 calculate D2E/DX2 analytically ! ! D13 D(4,3,5,6) 11.4747 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,7) -167.3738 calculate D2E/DX2 analytically ! ! D15 D(3,5,7,8) 177.9063 calculate D2E/DX2 analytically ! ! D16 D(3,5,7,9) 1.9333 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,8) -0.917 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,9) -176.8901 calculate D2E/DX2 analytically ! ! D19 D(5,7,9,10) 90.8774 calculate D2E/DX2 analytically ! ! D20 D(5,7,9,11) -153.1924 calculate D2E/DX2 analytically ! ! D21 D(5,7,9,12) -30.0499 calculate D2E/DX2 analytically ! ! D22 D(8,7,9,10) -85.181 calculate D2E/DX2 analytically ! ! D23 D(8,7,9,11) 30.7492 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,12) 153.8918 calculate D2E/DX2 analytically ! ! D25 D(7,9,12,1) 42.165 calculate D2E/DX2 analytically ! ! D26 D(7,9,12,13) -78.1194 calculate D2E/DX2 analytically ! ! D27 D(7,9,12,14) 165.8241 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,1) -78.1194 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 161.5963 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 45.5398 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,1) 165.8241 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 45.5398 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -70.5167 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113737 -1.425066 0.064275 2 1 0 0.115840 -2.506264 0.184726 3 6 0 1.260250 -0.726188 0.104060 4 1 0 2.210986 -1.227187 0.272349 5 6 0 1.260248 0.726190 -0.104060 6 1 0 2.210984 1.227192 -0.272349 7 6 0 0.113735 1.425066 -0.064275 8 1 0 0.115835 2.506264 -0.184726 9 6 0 -1.195357 0.731602 0.239640 10 1 0 -1.361683 0.762697 1.330224 11 1 0 -2.036916 1.272169 -0.209337 12 6 0 -1.195355 -0.731605 -0.239640 13 1 0 -1.361682 -0.762699 -1.330224 14 1 0 -2.036913 -1.272174 0.209337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087888 0.000000 3 C 1.343319 2.117747 0.000000 4 H 2.116814 2.456288 1.087760 0.000000 5 C 2.443507 3.441195 1.467213 2.204829 0.000000 6 H 3.397974 4.305489 2.204829 2.514095 1.087760 7 C 2.853030 3.939208 2.443507 3.397974 1.343319 8 H 3.939208 5.026124 3.441195 4.305489 2.117747 9 C 2.528972 3.493712 2.858939 3.929516 2.479547 10 H 2.926739 3.765812 3.254964 4.224063 2.988817 11 H 3.460528 4.366486 3.868197 4.952118 3.343721 12 C 1.512275 2.246938 2.479547 3.480071 2.858939 13 H 2.135467 2.741926 2.988817 3.943088 3.254964 14 H 2.160953 2.481517 3.343721 4.248605 3.868197 6 7 8 9 10 6 H 0.000000 7 C 2.116814 0.000000 8 H 2.456288 1.087888 0.000000 9 C 3.480071 1.512275 2.246938 0.000000 10 H 3.943088 2.135467 2.741926 1.103633 0.000000 11 H 4.248605 2.160953 2.481517 1.096364 1.756630 12 C 3.929516 2.528972 3.493712 1.539702 2.173723 13 H 4.224063 2.926739 3.765812 2.173723 3.066728 14 H 4.952118 3.460528 4.366486 2.173535 2.419302 11 12 13 14 11 H 0.000000 12 C 2.173535 0.000000 13 H 2.419302 1.103633 0.000000 14 H 2.578560 1.096364 1.756630 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113738 -1.425066 0.064275 2 1 0 0.115840 -2.506264 0.184726 3 6 0 1.260250 -0.726188 0.104060 4 1 0 2.210986 -1.227187 0.272349 5 6 0 1.260248 0.726190 -0.104060 6 1 0 2.210984 1.227192 -0.272349 7 6 0 0.113734 1.425066 -0.064275 8 1 0 0.115834 2.506264 -0.184726 9 6 0 -1.195357 0.731602 0.239640 10 1 0 -1.361683 0.762697 1.330224 11 1 0 -2.036916 1.272169 -0.209337 12 6 0 -1.195355 -0.731605 -0.239640 13 1 0 -1.361682 -0.762700 -1.330224 14 1 0 -2.036913 -1.272174 0.209337 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546169 5.0408991 2.6737026 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.214932760724 -2.692984896850 0.121461713413 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.214932760724 -2.692984896850 0.121461713413 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.214932760724 -2.692984896850 0.121461713413 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.214932760724 -2.692984896850 0.121461713413 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.218905471962 -4.736151821422 0.349081928428 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.218905471962 -4.736151821422 0.349081928428 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 2.381526907919 -1.372295565885 0.196644467610 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 8 SP 3 bf 19 - 22 2.381526907919 -1.372295565885 0.196644467610 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 9 SP 1 bf 23 - 26 2.381526907919 -1.372295565885 0.196644467610 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 2.381526907919 -1.372295565885 0.196644467610 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 4.178158594727 -2.319047663806 0.514664872246 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 4.178158594727 -2.319047663806 0.514664872246 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 2.381523906017 1.372300679803 -0.196644446995 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 2.381523906017 1.372300679803 -0.196644446995 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 2.381523906017 1.372300679803 -0.196644446995 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 2.381523906017 1.372300679803 -0.196644446995 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 4.178153548558 2.319056680369 -0.514664870528 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 4.178153548558 2.319056680369 -0.514664870528 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 0.214926897626 2.692985329635 -0.121461730593 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 C7 Shell 20 SP 3 bf 53 - 56 0.214926897626 2.692985329635 -0.121461730593 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 C7 Shell 21 SP 1 bf 57 - 60 0.214926897626 2.692985329635 -0.121461730593 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 0.214926897626 2.692985329635 -0.121461730593 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 0.218895250235 4.736152273752 -0.349081756634 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 0.218895250235 4.736152273752 -0.349081756634 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -2.258896619623 1.382527480002 0.452853177659 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 -2.258896619623 1.382527480002 0.452853177659 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 -2.258896619623 1.382527480002 0.452853177659 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -2.258896619623 1.382527480002 0.452853177659 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -2.573208781670 1.441288261684 2.513759056251 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 -2.573208781670 1.441288261684 2.513759056251 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -3.849213058914 2.404051579189 -0.395589957669 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 -3.849213058914 2.404051579189 -0.395589957669 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -2.258893502667 -1.382532345417 -0.452853157044 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 -2.258893502667 -1.382532345417 -0.452853157044 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 -2.258893502667 -1.382532345417 -0.452853157044 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -2.258893502667 -1.382532345417 -0.452853157044 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.573205314972 -1.441293348481 -2.513759073430 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.573205314972 -1.441293348481 -2.513759073430 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.849207809897 -2.404060049011 0.395589657031 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.849207809897 -2.404060049011 0.395589657031 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 218.5566069855 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 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) = -233.418911864 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 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= 0. 39 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 8.35D-02 1.40D-01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.13D-02 3.97D-02. 39 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.61D-05 1.52D-03. 39 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.51D-07 6.74D-05. 39 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 1.36D-10 1.59D-06. 23 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 1.06D-13 4.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 218 with 39 vectors. 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 -- -10.18493 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83030 -0.73482 -0.73434 -0.61258 Alpha occ. eigenvalues -- -0.58239 -0.50039 -0.48282 -0.43745 -0.41428 Alpha occ. eigenvalues -- -0.40956 -0.38581 -0.36472 -0.32812 -0.31321 Alpha occ. eigenvalues -- -0.29945 -0.20553 Alpha virt. eigenvalues -- -0.01710 0.08744 0.09760 0.13978 0.14119 Alpha virt. eigenvalues -- 0.15343 0.16856 0.17387 0.19452 0.21218 Alpha virt. eigenvalues -- 0.23455 0.25640 0.26983 0.34214 0.40896 Alpha virt. eigenvalues -- 0.48247 0.48783 0.53094 0.55214 0.58237 Alpha virt. eigenvalues -- 0.58619 0.60162 0.60877 0.63738 0.64308 Alpha virt. eigenvalues -- 0.64837 0.66195 0.72447 0.73461 0.76571 Alpha virt. eigenvalues -- 0.83399 0.85027 0.85171 0.86526 0.87670 Alpha virt. eigenvalues -- 0.90949 0.91249 0.94333 0.95275 0.96501 Alpha virt. eigenvalues -- 1.06343 1.06652 1.08613 1.16671 1.25067 Alpha virt. eigenvalues -- 1.34548 1.38583 1.41088 1.50859 1.51742 Alpha virt. eigenvalues -- 1.57918 1.59829 1.70392 1.72749 1.85285 Alpha virt. eigenvalues -- 1.86108 1.90195 1.93365 1.94351 2.00718 Alpha virt. eigenvalues -- 2.03643 2.05498 2.18132 2.18777 2.22653 Alpha virt. eigenvalues -- 2.23829 2.32800 2.38322 2.38958 2.52023 Alpha virt. eigenvalues -- 2.53033 2.55998 2.60918 2.67928 2.69183 Alpha virt. eigenvalues -- 2.74441 2.94602 3.17499 4.09916 4.16098 Alpha virt. eigenvalues -- 4.17204 4.37323 4.38664 4.60248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18493 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.02265 0.02473 0.69221 0.69428 -0.11401 2 2S 0.00084 0.00112 0.03443 0.03454 -0.00614 3 2PX 0.00013 0.00007 -0.00007 -0.00010 -0.00020 4 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 5 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 6 3S 0.00313 0.00424 -0.01049 -0.01073 0.00523 7 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 8 3PY 0.00130 0.00170 -0.00187 -0.00163 0.00154 9 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 10 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 11 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 12 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 13 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 14 4XZ -0.00003 -0.00006 0.00001 0.00003 -0.00002 15 4YZ 0.00005 -0.00004 -0.00001 -0.00002 -0.00001 16 2 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 17 2S 0.00037 0.00020 0.00095 0.00109 0.00009 18 3 C 1S 0.00112 0.00183 0.11364 0.10146 0.69263 19 2S -0.00011 0.00020 0.00516 0.00470 0.03442 20 2PX 0.00011 -0.00001 0.00022 0.00023 -0.00009 21 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 22 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 23 3S 0.00037 -0.00227 0.00254 0.00300 -0.00823 24 3PX -0.00016 0.00101 -0.00165 -0.00203 0.00130 25 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 26 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 27 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 28 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 29 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 30 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 31 4XZ 0.00001 0.00003 0.00000 0.00001 0.00004 32 4YZ -0.00001 -0.00002 0.00001 0.00001 0.00003 33 4 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 34 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 35 5 C 1S 0.00112 -0.00183 0.11368 -0.10142 0.69263 36 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 37 2PX 0.00011 0.00001 0.00022 -0.00023 -0.00009 38 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 39 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 40 3S 0.00037 0.00227 0.00254 -0.00300 -0.00823 41 3PX -0.00016 -0.00101 -0.00165 0.00203 0.00130 42 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 43 3PZ -0.00002 0.00014 0.00023 -0.00018 -0.00014 44 4XX 0.00000 -0.00005 -0.00123 0.00113 -0.00652 45 4YY 0.00001 0.00000 -0.00129 0.00113 -0.00680 46 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 47 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 48 4XZ -0.00001 0.00003 0.00000 0.00001 -0.00004 49 4YZ -0.00001 0.00002 0.00001 -0.00001 0.00003 50 6 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 51 2S 0.00013 0.00033 0.00051 -0.00042 0.00116 52 7 C 1S 0.02265 -0.02473 0.69246 -0.69404 -0.11401 53 2S 0.00084 -0.00112 0.03444 -0.03453 -0.00614 54 2PX 0.00013 -0.00007 -0.00007 0.00010 -0.00020 55 2PY 0.00013 0.00001 -0.00011 0.00011 0.00021 56 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 57 3S 0.00313 -0.00424 -0.01049 0.01073 0.00523 58 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 59 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 60 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 61 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 62 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 63 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 64 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 65 4XZ 0.00003 -0.00006 -0.00001 0.00003 0.00002 66 4YZ 0.00005 0.00004 -0.00001 0.00002 -0.00001 67 8 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 68 2S 0.00037 -0.00020 0.00095 -0.00109 0.00009 69 9 C 1S 0.70174 -0.70184 -0.02275 0.02486 0.00256 70 2S 0.03531 -0.03572 -0.00137 0.00124 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 0.01837 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 0.70185 -0.02274 -0.02487 0.00256 89 2S 0.03531 0.03572 -0.00137 -0.00124 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 -0.01837 0.00280 0.00303 -0.00067 94 3PX -0.00104 -0.00116 0.00164 0.00117 -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 -0.00006 0.00022 -0.00025 -0.00008 0.00000 104 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 105 14 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 106 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17842 -0.83030 -0.73482 -0.73434 -0.61258 1 1 C 1S -0.10179 -0.09272 0.01519 -0.12679 -0.01449 2 2S -0.00550 0.17664 -0.02993 0.24688 0.02809 3 2PX -0.00015 0.01119 -0.10978 0.02206 0.16969 4 2PY -0.00014 0.05461 -0.01063 0.02039 0.00573 5 2PZ -0.00001 -0.00628 -0.01060 -0.00577 0.03163 6 3S 0.00799 0.11313 -0.02380 0.19779 0.04086 7 3PX 0.00095 -0.00119 -0.01982 -0.00003 0.04194 8 3PY 0.00296 0.00356 -0.00227 -0.00034 0.00747 9 3PZ -0.00020 -0.00043 -0.00184 -0.00085 0.00807 10 4XX 0.00065 0.00303 0.00195 0.00255 -0.00213 11 4YY 0.00076 0.00222 -0.00019 0.00092 0.00025 12 4ZZ 0.00087 -0.00972 0.00191 -0.01192 -0.00209 13 4XY -0.00005 0.00075 -0.00968 0.00131 0.00816 14 4XZ -0.00003 0.00182 0.00154 0.00233 -0.00231 15 4YZ 0.00001 -0.00156 -0.00077 -0.00205 0.00181 16 2 H 1S 0.00006 0.03672 -0.00650 0.07585 0.00979 17 2S 0.00021 0.00377 -0.00150 0.01736 0.00453 18 3 C 1S 0.69477 -0.09472 0.10588 -0.07315 -0.07804 19 2S 0.03505 0.18078 -0.20689 0.14545 0.15890 20 2PX -0.00018 -0.05349 -0.00090 -0.06342 -0.00988 21 2PY 0.00030 0.02014 -0.03759 -0.08558 -0.09620 22 2PZ -0.00005 -0.00798 0.00637 0.00081 0.01613 23 3S -0.01718 0.11810 -0.15156 0.09248 0.11542 24 3PX 0.00371 -0.00463 -0.00865 0.01138 0.02713 25 3PY -0.00300 0.00393 -0.00713 -0.02163 -0.03018 26 3PZ 0.00070 -0.00060 0.00036 0.00230 0.00818 27 4XX -0.00623 0.00269 0.00132 0.00646 0.00334 28 4YY -0.00607 0.00294 -0.00518 -0.00708 -0.00683 29 4ZZ -0.00651 -0.01015 0.01031 -0.00654 -0.00636 30 4XY 0.00015 0.00048 0.00095 0.00506 -0.00048 31 4XZ -0.00001 0.00140 -0.00130 0.00131 0.00073 32 4YZ -0.00008 -0.00181 0.00266 0.00033 0.00010 33 4 H 1S -0.00029 0.03726 -0.06326 0.04174 0.07658 34 2S 0.00046 0.00411 -0.01426 0.00203 0.02253 35 5 C 1S -0.69477 -0.09472 0.10588 0.07315 0.07804 36 2S -0.03505 0.18078 -0.20689 -0.14545 -0.15890 37 2PX 0.00018 -0.05349 -0.00090 0.06342 0.00988 38 2PY 0.00030 -0.02014 0.03759 -0.08558 -0.09620 39 2PZ -0.00005 0.00798 -0.00637 0.00081 0.01613 40 3S 0.01718 0.11810 -0.15156 -0.09248 -0.11542 41 3PX -0.00371 -0.00463 -0.00865 -0.01138 -0.02713 42 3PY -0.00300 -0.00393 0.00713 -0.02163 -0.03018 43 3PZ 0.00070 0.00060 -0.00036 0.00230 0.00818 44 4XX 0.00623 0.00269 0.00132 -0.00646 -0.00334 45 4YY 0.00607 0.00294 -0.00518 0.00708 0.00683 46 4ZZ 0.00651 -0.01015 0.01031 0.00654 0.00636 47 4XY 0.00015 -0.00048 -0.00095 0.00506 -0.00048 48 4XZ -0.00001 -0.00140 0.00130 0.00131 0.00073 49 4YZ 0.00008 -0.00181 0.00266 -0.00033 -0.00010 50 6 H 1S 0.00029 0.03726 -0.06326 -0.04174 -0.07658 51 2S -0.00046 0.00411 -0.01426 -0.00203 -0.02253 52 7 C 1S 0.10179 -0.09272 0.01519 0.12679 0.01449 53 2S 0.00550 0.17664 -0.02993 -0.24688 -0.02809 54 2PX 0.00015 0.01119 -0.10978 -0.02206 -0.16969 55 2PY -0.00014 -0.05461 0.01063 0.02039 0.00573 56 2PZ -0.00001 0.00628 0.01060 -0.00577 0.03163 57 3S -0.00799 0.11313 -0.02380 -0.19779 -0.04086 58 3PX -0.00095 -0.00119 -0.01982 0.00003 -0.04194 59 3PY 0.00296 -0.00356 0.00227 -0.00034 0.00747 60 3PZ -0.00020 0.00043 0.00184 -0.00085 0.00807 61 4XX -0.00065 0.00303 0.00195 -0.00255 0.00213 62 4YY -0.00076 0.00222 -0.00019 -0.00092 -0.00025 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0.00029 -0.00031 -0.00530 93 3S 0.00000 0.00000 0.00027 -0.00169 -0.00622 94 3PX 0.00070 0.00009 0.00000 -0.00020 -0.00043 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 0.00000 0.00000 0.00007 0.00000 0.00047 104 2S 0.00001 -0.00002 0.00021 0.00047 0.00576 105 14 H 1S 0.00005 0.00000 0.00000 -0.00002 -0.00119 106 2S 0.00022 0.00000 0.00000 -0.00091 -0.00488 86 87 88 89 90 86 11 H 1S 0.21525 87 2S 0.11366 0.15702 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 0.22794 0.00000 94 3PX -0.00033 -0.00132 0.00000 0.00000 0.10394 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 -0.00192 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 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00002 -0.00091 -0.00159 0.02636 0.00196 104 2S -0.00119 -0.00488 -0.00043 0.00858 0.00113 105 14 H 1S 0.00000 -0.00005 -0.00170 0.02778 0.05704 106 2S -0.00005 0.00003 -0.00067 0.01076 0.03648 91 92 93 94 95 91 2PY 0.38811 92 2PZ 0.00000 0.40178 93 3S 0.00000 0.00000 0.28463 94 3PX 0.00000 0.00000 0.00000 0.09151 95 3PY 0.09596 0.00000 0.00000 0.00000 0.07638 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 0.00003 0.09364 0.03057 0.00177 0.00007 104 2S 0.00002 0.06135 0.00317 0.00128 0.00006 105 14 H 1S 0.02346 0.01736 0.03186 0.03592 0.01430 106 2S 0.01575 0.01172 0.00794 0.03428 0.01458 96 97 98 99 100 96 3PZ 0.08498 97 4XX 0.00000 0.00125 98 4YY 0.00000 -0.00002 0.00120 99 4ZZ 0.00000 -0.00020 -0.00020 0.00191 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 0.06163 -0.00095 -0.00097 0.00747 0.00000 104 2S 0.06228 -0.00264 -0.00250 0.00708 0.00000 105 14 H 1S 0.00991 0.00209 -0.00046 -0.00071 0.00262 106 2S 0.01048 0.00284 -0.00039 -0.00171 0.00056 101 102 103 104 105 101 4XZ 0.00072 102 4YZ 0.00000 0.00058 103 13 H 1S 0.00038 0.00002 0.21337 104 2S 0.00012 0.00001 0.11382 0.16546 105 14 H 1S 0.00159 0.00071 -0.00046 -0.00766 0.21525 106 2S 0.00035 0.00015 -0.00741 -0.02222 0.11366 106 106 2S 0.15702 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70786 3 2PX 0.74278 4 2PY 0.73833 5 2PZ 0.56638 6 3S 0.53290 7 3PX 0.18345 8 3PY 0.23507 9 3PZ 0.41585 10 4XX 0.00014 11 4YY 0.01411 12 4ZZ -0.02353 13 4XY 0.00951 14 4XZ 0.00646 15 4YZ 0.00195 16 2 H 1S 0.53225 17 2S 0.34174 18 3 C 1S 1.99184 19 2S 0.70864 20 2PX 0.75979 21 2PY 0.73306 22 2PZ 0.57773 23 3S 0.50231 24 3PX 0.20187 25 3PY 0.20061 26 3PZ 0.43062 27 4XX 0.01006 28 4YY 0.00173 29 4ZZ -0.02346 30 4XY 0.01195 31 4XZ 0.00384 32 4YZ 0.00534 33 4 H 1S 0.53343 34 2S 0.34384 35 5 C 1S 1.99184 36 2S 0.70864 37 2PX 0.75979 38 2PY 0.73306 39 2PZ 0.57773 40 3S 0.50231 41 3PX 0.20187 42 3PY 0.20061 43 3PZ 0.43062 44 4XX 0.01006 45 4YY 0.00173 46 4ZZ -0.02346 47 4XY 0.01195 48 4XZ 0.00384 49 4YZ 0.00534 50 6 H 1S 0.53343 51 2S 0.34384 52 7 C 1S 1.99186 53 2S 0.70786 54 2PX 0.74278 55 2PY 0.73833 56 2PZ 0.56638 57 3S 0.53290 58 3PX 0.18345 59 3PY 0.23507 60 3PZ 0.41585 61 4XX 0.00014 62 4YY 0.01411 63 4ZZ -0.02353 64 4XY 0.00951 65 4XZ 0.00646 66 4YZ 0.00195 67 8 H 1S 0.53225 68 2S 0.34174 69 9 C 1S 1.99208 70 2S 0.68029 71 2PX 0.70623 72 2PY 0.69361 73 2PZ 0.71190 74 3S 0.59795 75 3PX 0.30105 76 3PY 0.25607 77 3PZ 0.33248 78 4XX 0.00163 79 4YY -0.00284 80 4ZZ 0.00724 81 4XY 0.01051 82 4XZ 0.00562 83 4YZ 0.00492 84 10 H 1S 0.52575 85 2S 0.32474 86 11 H 1S 0.53050 87 2S 0.32996 88 12 C 1S 1.99208 89 2S 0.68029 90 2PX 0.70623 91 2PY 0.69361 92 2PZ 0.71190 93 3S 0.59795 94 3PX 0.30105 95 3PY 0.25607 96 3PZ 0.33248 97 4XX 0.00163 98 4YY -0.00284 99 4ZZ 0.00724 100 4XY 0.01051 101 4XZ 0.00562 102 4YZ 0.00492 103 13 H 1S 0.52575 104 2S 0.32474 105 14 H 1S 0.53050 106 2S 0.32996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934188 0.361435 0.665140 -0.050023 -0.032209 0.005828 2 H 0.361435 0.600707 -0.035830 -0.008027 0.005070 -0.000167 3 C 0.665140 -0.035830 4.826533 0.361584 0.435944 -0.047884 4 H -0.050023 -0.008027 0.361584 0.614992 -0.047884 -0.005104 5 C -0.032209 0.005070 0.435944 -0.047884 4.826533 0.361584 6 H 0.005828 -0.000167 -0.047884 -0.005104 0.361584 0.614992 7 C -0.039829 0.000277 -0.032209 0.005828 0.665140 -0.050023 8 H 0.000277 0.000013 0.005070 -0.000167 -0.035830 -0.008027 9 C -0.028043 0.003778 -0.027376 -0.000093 -0.035412 0.006482 10 H 0.001467 0.000035 0.003804 0.000007 -0.007363 -0.000178 11 H 0.003796 -0.000140 0.000777 0.000009 0.003138 -0.000148 12 C 0.371959 -0.051534 -0.035412 0.006482 -0.027376 -0.000093 13 H -0.041258 0.002540 -0.007363 -0.000178 0.003804 0.000007 14 H -0.029607 -0.004158 0.003138 -0.000148 0.000777 0.000009 7 8 9 10 11 12 1 C -0.039829 0.000277 -0.028043 0.001467 0.003796 0.371959 2 H 0.000277 0.000013 0.003778 0.000035 -0.000140 -0.051534 3 C -0.032209 0.005070 -0.027376 0.003804 0.000777 -0.035412 4 H 0.005828 -0.000167 -0.000093 0.000007 0.000009 0.006482 5 C 0.665140 -0.035830 -0.035412 -0.007363 0.003138 -0.027376 6 H -0.050023 -0.008027 0.006482 -0.000178 -0.000148 -0.000093 7 C 4.934188 0.361435 0.371959 -0.041258 -0.029607 -0.028043 8 H 0.361435 0.600707 -0.051534 0.002540 -0.004158 0.003778 9 C 0.371959 -0.051534 5.031069 0.359889 0.364913 0.372897 10 H -0.041258 0.002540 0.359889 0.606477 -0.037751 -0.036884 11 H -0.029607 -0.004158 0.364913 -0.037751 0.599598 -0.032903 12 C -0.028043 0.003778 0.372897 -0.036884 -0.032903 5.031069 13 H 0.001467 0.000035 -0.036884 0.006696 -0.006989 0.359889 14 H 0.003796 -0.000140 -0.032903 -0.006989 -0.000074 0.364913 13 14 1 C -0.041258 -0.029607 2 H 0.002540 -0.004158 3 C -0.007363 0.003138 4 H -0.000178 -0.000148 5 C 0.003804 0.000777 6 H 0.000007 0.000009 7 C 0.001467 0.003796 8 H 0.000035 -0.000140 9 C -0.036884 -0.032903 10 H 0.006696 -0.006989 11 H -0.006989 -0.000074 12 C 0.359889 0.364913 13 H 0.606477 -0.037751 14 H -0.037751 0.599598 Mulliken charges: 1 1 C -0.123120 2 H 0.126003 3 C -0.115917 4 H 0.122724 5 C -0.115917 6 H 0.122724 7 C -0.123120 8 H 0.126003 9 C -0.298740 10 H 0.149509 11 H 0.139540 12 C -0.298740 13 H 0.149509 14 H 0.139540 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002884 3 C 0.006808 5 C 0.006808 7 C 0.002884 9 C -0.009691 12 C -0.009691 APT charges: 1 1 C -0.518977 2 H 0.523406 3 C -0.526704 4 H 0.520589 5 C -0.526704 6 H 0.520589 7 C -0.518977 8 H 0.523406 9 C -0.866448 10 H 0.386977 11 H 0.481158 12 C -0.866448 13 H 0.386977 14 H 0.481158 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.004429 3 C -0.006116 5 C -0.006116 7 C 0.004429 9 C 0.001687 12 C 0.001687 Electronic spatial extent (au): = 508.2738 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3778 Y= 0.0000 Z= 0.0000 Tot= 0.3778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2384 YY= -34.5690 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5500 YY= 1.2194 ZZ= -2.7694 XY= 0.0000 XZ= 0.0000 YZ= -0.4005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8061 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2158 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6615 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6660 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9262 YYYY= -295.4760 ZZZZ= -60.8114 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1323 ZZZX= 0.0000 ZZZY= 1.8240 XXYY= -102.1108 XXZZ= -65.2241 YYZZ= -67.0440 XXYZ= -2.9986 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185566069855D+02 E-N=-9.769026683023D+02 KE= 2.310702747348D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184926 15.882063 2 O -10.184723 15.887382 3 O -10.181281 15.879026 4 O -10.181276 15.879187 5 O -10.178739 15.878824 6 O -10.178423 15.886177 7 O -0.830300 1.419656 8 O -0.734818 1.480466 9 O -0.734337 1.570653 10 O -0.612582 1.422452 11 O -0.582388 1.404168 12 O -0.500394 0.933239 13 O -0.482825 1.204860 14 O -0.437451 1.017374 15 O -0.414282 1.375260 16 O -0.409557 1.201301 17 O -0.385813 1.195959 18 O -0.364717 1.090138 19 O -0.328119 1.372587 20 O -0.313209 1.333399 21 O -0.299453 1.035111 22 O -0.205534 1.185855 23 V -0.017099 1.275008 24 V 0.087438 1.264399 25 V 0.097602 0.949205 26 V 0.139784 0.930289 27 V 0.141194 1.058624 28 V 0.153433 0.988390 29 V 0.168561 1.270859 30 V 0.173872 1.208759 31 V 0.194524 1.184255 32 V 0.212177 1.077840 33 V 0.234549 1.426704 34 V 0.256401 1.641526 35 V 0.269832 1.467057 36 V 0.342138 1.413717 37 V 0.408963 1.817363 38 V 0.482470 1.628975 39 V 0.487831 1.517299 40 V 0.530941 1.953037 41 V 0.552145 1.763371 42 V 0.582371 1.939073 43 V 0.586185 2.105916 44 V 0.601620 2.225221 45 V 0.608767 2.045169 46 V 0.637385 2.141045 47 V 0.643082 2.560784 48 V 0.648371 1.998353 49 V 0.661953 2.269234 50 V 0.724471 2.229356 51 V 0.734614 2.176180 52 V 0.765705 2.541570 53 V 0.833991 2.578878 54 V 0.850270 2.670961 55 V 0.851710 2.756100 56 V 0.865259 2.638831 57 V 0.876705 2.647845 58 V 0.909491 2.725512 59 V 0.912494 2.524786 60 V 0.943331 2.608214 61 V 0.952752 2.654482 62 V 0.965007 2.506396 63 V 1.063428 2.192804 64 V 1.066519 2.232497 65 V 1.086127 2.133544 66 V 1.166710 2.259604 67 V 1.250670 2.325636 68 V 1.345485 2.444078 69 V 1.385829 2.441854 70 V 1.410883 2.481038 71 V 1.508589 2.637444 72 V 1.517417 2.712524 73 V 1.579181 2.734357 74 V 1.598287 2.740334 75 V 1.703919 2.741889 76 V 1.727495 3.076438 77 V 1.852850 3.098231 78 V 1.861083 3.120861 79 V 1.901947 3.181442 80 V 1.933652 3.448411 81 V 1.943514 3.337560 82 V 2.007184 3.402903 83 V 2.036432 3.319053 84 V 2.054978 3.426069 85 V 2.181323 3.483576 86 V 2.187767 3.599848 87 V 2.226526 3.577669 88 V 2.238292 3.487710 89 V 2.327996 3.649338 90 V 2.383219 3.764765 91 V 2.389579 3.743425 92 V 2.520231 3.898898 93 V 2.530332 4.099811 94 V 2.559984 3.895469 95 V 2.609181 4.085072 96 V 2.679283 4.302004 97 V 2.691827 4.552214 98 V 2.744415 4.443184 99 V 2.946019 4.824717 100 V 3.174992 4.902680 101 V 4.099160 10.157254 102 V 4.160984 10.201505 103 V 4.172040 10.226218 104 V 4.373234 10.217754 105 V 4.386640 10.231231 106 V 4.602483 10.324309 Total kinetic energy from orbitals= 2.310702747348D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 104.992 0.000 105.300 0.000 -2.445 51.096 Calling FoFJK, ICntrl= 100147 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 -0.000001322 0.000000756 0.000005103 2 1 -0.000000458 -0.000000165 -0.000001914 3 6 -0.000000223 -0.000001604 -0.000001356 4 1 0.000000091 -0.000000123 -0.000001540 5 6 -0.000000219 0.000001605 0.000001351 6 1 0.000000087 0.000000122 0.000001542 7 6 -0.000001332 -0.000000759 -0.000005088 8 1 -0.000000458 0.000000168 0.000001909 9 6 0.000003363 -0.000008033 0.000007413 10 1 0.000000306 -0.000000880 0.000002968 11 1 -0.000001738 -0.000000243 0.000002634 12 6 0.000003338 0.000008041 -0.000007415 13 1 0.000000304 0.000000866 -0.000002971 14 1 -0.000001737 0.000000246 -0.000002636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008041 RMS 0.000003004 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005416 RMS 0.000001396 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00256 0.00706 0.01187 0.01705 0.01803 Eigenvalues --- 0.02547 0.02637 0.03805 0.04123 0.04525 Eigenvalues --- 0.05232 0.07533 0.08055 0.09380 0.10158 Eigenvalues --- 0.11041 0.11483 0.12466 0.12502 0.18102 Eigenvalues --- 0.18335 0.20186 0.25968 0.27276 0.28425 Eigenvalues --- 0.31776 0.31912 0.32924 0.33642 0.33922 Eigenvalues --- 0.35730 0.35764 0.35865 0.35911 0.56517 Eigenvalues --- 0.57610 RFO step: Lambda=-1.47279778D-08 EMin= 2.56178192D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028143 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R2 2.53850 0.00000 0.00000 0.00001 0.00001 2.53851 R3 2.85779 0.00000 0.00000 0.00001 0.00001 2.85779 R4 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R5 2.77263 0.00000 0.00000 0.00001 0.00001 2.77264 R6 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R7 2.53850 0.00000 0.00000 0.00001 0.00001 2.53851 R8 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R9 2.85779 0.00000 0.00000 0.00001 0.00001 2.85779 R10 2.08556 0.00000 0.00000 0.00001 0.00001 2.08557 R11 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R12 2.90962 -0.00001 0.00000 -0.00006 -0.00006 2.90955 R13 2.08556 0.00000 0.00000 0.00001 0.00001 2.08557 R14 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A1 2.10846 0.00000 0.00000 0.00002 0.00002 2.10848 A2 2.07106 0.00000 0.00000 0.00005 0.00005 2.07111 A3 2.10157 0.00000 0.00000 -0.00007 -0.00007 2.10151 A4 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A5 2.10691 0.00000 0.00000 -0.00002 -0.00002 2.10689 A6 2.06902 0.00000 0.00000 0.00001 0.00001 2.06903 A7 2.06902 0.00000 0.00000 0.00001 0.00001 2.06903 A8 2.10691 0.00000 0.00000 -0.00002 -0.00002 2.10689 A9 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A10 2.10846 0.00000 0.00000 0.00002 0.00002 2.10848 A11 2.10157 0.00000 0.00000 -0.00007 -0.00007 2.10151 A12 2.07106 0.00000 0.00000 0.00005 0.00005 2.07111 A13 1.89244 0.00000 0.00000 0.00002 0.00002 1.89247 A14 1.93485 0.00000 0.00000 0.00004 0.00004 1.93489 A15 1.95327 0.00000 0.00000 -0.00010 -0.00010 1.95317 A16 1.84949 0.00000 0.00000 0.00002 0.00002 1.84951 A17 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A18 1.91887 0.00000 0.00000 0.00003 0.00003 1.91889 A19 1.95327 0.00000 0.00000 -0.00010 -0.00010 1.95317 A20 1.89244 0.00000 0.00000 0.00002 0.00002 1.89247 A21 1.93485 0.00000 0.00000 0.00004 0.00004 1.93489 A22 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A23 1.91887 0.00000 0.00000 0.00003 0.00003 1.91889 A24 1.84949 0.00000 0.00000 0.00002 0.00002 1.84951 D1 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D2 3.10505 0.00000 0.00000 -0.00001 -0.00001 3.10504 D3 -3.08731 0.00000 0.00000 0.00003 0.00003 -3.08729 D4 0.03374 0.00000 0.00000 0.00002 0.00002 0.03376 D5 2.68592 0.00000 0.00000 -0.00037 -0.00037 2.68555 D6 -1.48669 0.00000 0.00000 -0.00042 -0.00042 -1.48711 D7 0.53668 0.00000 0.00000 -0.00036 -0.00036 0.53632 D8 -0.52447 0.00000 0.00000 -0.00040 -0.00040 -0.52487 D9 1.58611 0.00000 0.00000 -0.00045 -0.00045 1.58566 D10 -2.67371 0.00000 0.00000 -0.00039 -0.00039 -2.67410 D11 -2.92122 0.00000 0.00000 0.00018 0.00018 -2.92104 D12 0.24047 0.00000 0.00000 0.00019 0.00019 0.24065 D13 0.20027 0.00000 0.00000 0.00018 0.00018 0.20045 D14 -2.92122 0.00000 0.00000 0.00018 0.00018 -2.92104 D15 3.10505 0.00000 0.00000 -0.00001 -0.00001 3.10504 D16 0.03374 0.00000 0.00000 0.00002 0.00002 0.03376 D17 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D18 -3.08731 0.00000 0.00000 0.00003 0.00003 -3.08729 D19 1.58611 0.00000 0.00000 -0.00045 -0.00045 1.58566 D20 -2.67371 0.00000 0.00000 -0.00039 -0.00039 -2.67410 D21 -0.52447 0.00000 0.00000 -0.00040 -0.00040 -0.52487 D22 -1.48669 0.00000 0.00000 -0.00042 -0.00042 -1.48711 D23 0.53668 0.00000 0.00000 -0.00036 -0.00036 0.53632 D24 2.68592 0.00000 0.00000 -0.00037 -0.00037 2.68555 D25 0.73592 0.00000 0.00000 0.00057 0.00057 0.73649 D26 -1.36344 0.00000 0.00000 0.00061 0.00061 -1.36283 D27 2.89418 0.00000 0.00000 0.00056 0.00056 2.89474 D28 -1.36344 0.00000 0.00000 0.00061 0.00061 -1.36283 D29 2.82039 0.00000 0.00000 0.00065 0.00065 2.82103 D30 0.79482 0.00000 0.00000 0.00060 0.00060 0.79542 D31 2.89418 0.00000 0.00000 0.00056 0.00056 2.89474 D32 0.79482 0.00000 0.00000 0.00060 0.00060 0.79542 D33 -1.23075 0.00000 0.00000 0.00056 0.00056 -1.23019 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000951 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-7.363989D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5123 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0878 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4672 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0878 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3433 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5123 -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) 1.1036 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.8061 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.6631 -DE/DX = 0.0 ! ! A3 A(3,1,12) 120.4113 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.7264 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.7171 -DE/DX = 0.0 ! ! A6 A(4,3,5) 118.5463 -DE/DX = 0.0 ! ! A7 A(3,5,6) 118.5463 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.7172 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.7264 -DE/DX = 0.0 ! ! A10 A(5,7,8) 120.8061 -DE/DX = 0.0 ! ! A11 A(5,7,9) 120.4113 -DE/DX = 0.0 ! ! A12 A(8,7,9) 118.6631 -DE/DX = 0.0 ! ! A13 A(7,9,10) 108.429 -DE/DX = 0.0 ! ! A14 A(7,9,11) 110.8589 -DE/DX = 0.0 ! ! A15 A(7,9,12) 111.9142 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9679 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5346 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.943 -DE/DX = 0.0 ! ! A19 A(1,12,9) 111.9142 -DE/DX = 0.0 ! ! A20 A(1,12,13) 108.429 -DE/DX = 0.0 ! ! A21 A(1,12,14) 110.8589 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.5346 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.943 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9679 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.917 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 177.9063 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -176.8901 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 1.9332 -DE/DX = 0.0 ! ! D5 D(2,1,12,9) 153.8918 -DE/DX = 0.0 ! ! D6 D(2,1,12,13) -85.181 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) 30.7492 -DE/DX = 0.0 ! ! D8 D(3,1,12,9) -30.0499 -DE/DX = 0.0 ! ! D9 D(3,1,12,13) 90.8773 -DE/DX = 0.0 ! ! D10 D(3,1,12,14) -153.1924 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -167.3738 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) 13.7776 -DE/DX = 0.0 ! ! D13 D(4,3,5,6) 11.4747 -DE/DX = 0.0 ! ! D14 D(4,3,5,7) -167.3738 -DE/DX = 0.0 ! ! D15 D(3,5,7,8) 177.9063 -DE/DX = 0.0 ! ! D16 D(3,5,7,9) 1.9333 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) -0.917 -DE/DX = 0.0 ! ! D18 D(6,5,7,9) -176.8901 -DE/DX = 0.0 ! ! D19 D(5,7,9,10) 90.8774 -DE/DX = 0.0 ! ! D20 D(5,7,9,11) -153.1924 -DE/DX = 0.0 ! ! D21 D(5,7,9,12) -30.0499 -DE/DX = 0.0 ! ! D22 D(8,7,9,10) -85.181 -DE/DX = 0.0 ! ! D23 D(8,7,9,11) 30.7492 -DE/DX = 0.0 ! ! D24 D(8,7,9,12) 153.8918 -DE/DX = 0.0 ! ! D25 D(7,9,12,1) 42.165 -DE/DX = 0.0 ! ! D26 D(7,9,12,13) -78.1194 -DE/DX = 0.0 ! ! D27 D(7,9,12,14) 165.8241 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) -78.1194 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 161.5963 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 45.5398 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) 165.8241 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 45.5398 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -70.5167 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113737 -1.425066 0.064275 2 1 0 0.115840 -2.506264 0.184726 3 6 0 1.260250 -0.726188 0.104060 4 1 0 2.210986 -1.227187 0.272349 5 6 0 1.260248 0.726190 -0.104060 6 1 0 2.210984 1.227192 -0.272349 7 6 0 0.113735 1.425066 -0.064275 8 1 0 0.115835 2.506264 -0.184726 9 6 0 -1.195357 0.731602 0.239640 10 1 0 -1.361683 0.762697 1.330224 11 1 0 -2.036916 1.272169 -0.209337 12 6 0 -1.195355 -0.731605 -0.239640 13 1 0 -1.361682 -0.762699 -1.330224 14 1 0 -2.036913 -1.272174 0.209337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087888 0.000000 3 C 1.343319 2.117747 0.000000 4 H 2.116814 2.456288 1.087760 0.000000 5 C 2.443507 3.441195 1.467213 2.204829 0.000000 6 H 3.397974 4.305489 2.204829 2.514095 1.087760 7 C 2.853030 3.939208 2.443507 3.397974 1.343319 8 H 3.939208 5.026124 3.441195 4.305489 2.117747 9 C 2.528972 3.493712 2.858939 3.929516 2.479547 10 H 2.926739 3.765812 3.254964 4.224063 2.988817 11 H 3.460528 4.366486 3.868197 4.952118 3.343721 12 C 1.512275 2.246938 2.479547 3.480071 2.858939 13 H 2.135467 2.741926 2.988817 3.943088 3.254964 14 H 2.160953 2.481517 3.343721 4.248605 3.868197 6 7 8 9 10 6 H 0.000000 7 C 2.116814 0.000000 8 H 2.456288 1.087888 0.000000 9 C 3.480071 1.512275 2.246938 0.000000 10 H 3.943088 2.135467 2.741926 1.103633 0.000000 11 H 4.248605 2.160953 2.481517 1.096364 1.756630 12 C 3.929516 2.528972 3.493712 1.539702 2.173723 13 H 4.224063 2.926739 3.765812 2.173723 3.066728 14 H 4.952118 3.460528 4.366486 2.173535 2.419302 11 12 13 14 11 H 0.000000 12 C 2.173535 0.000000 13 H 2.419302 1.103633 0.000000 14 H 2.578560 1.096364 1.756630 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113738 -1.425066 0.064275 2 1 0 0.115840 -2.506264 0.184726 3 6 0 1.260250 -0.726188 0.104060 4 1 0 2.210986 -1.227187 0.272349 5 6 0 1.260248 0.726190 -0.104060 6 1 0 2.210984 1.227192 -0.272349 7 6 0 0.113734 1.425066 -0.064275 8 1 0 0.115834 2.506264 -0.184726 9 6 0 -1.195357 0.731602 0.239640 10 1 0 -1.361683 0.762697 1.330224 11 1 0 -2.036916 1.272169 -0.209337 12 6 0 -1.195355 -0.731605 -0.239640 13 1 0 -1.361682 -0.762700 -1.330224 14 1 0 -2.036913 -1.272174 0.209337 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546169 5.0408991 2.6737026 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|6-31G(d)|C6H8|FHT14|13-Feb- 2018|0||# opt=calcfc b3lyp/6-31g(d) geom=connectivity integral=grid=ul trafine pop=full gfprint||cyclodiene_optPM6+631GdMO||0,1|C,0.1137374,- 1.42506624,0.06427477|H,0.11583958,-2.50626361,0.1847262|C,1.2602497,- 0.72618764,0.10405977|H,2.2109862,-1.22718735,0.27234892|C,1.26024823, 0.72619014,-0.10405976|H,2.21098373,1.22719176,-0.27234892|C,0.1137345 3,1.42506645,-0.06427478|H,0.11583458,2.50626383,-0.18472611|C,-1.1953 5655,0.73160213,0.23963958|H,-1.36168338,0.76269701,1.330224|H,-2.0369 1572,1.27216947,-0.20933719|C,-1.19535502,-0.73160451,-0.23963957|H,-1 .36168167,-0.76269948,-1.33022401|H,-2.03691315,-1.27217362,0.20933703 ||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=3.438e-009|R MSF=3.004e-006|Dipole=-0.1486425,-0.0000001,0.|Polar=0.,0.,0.,0.,0.,0. |Quadrupole=1.1523743,0.9065724,-2.0589467,0.0000002,0.0000003,-0.2977 759|PG=C01 [X(C6H8)]||@ THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 2 minutes 35.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 13 08:35:39 2018.