Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7020. 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 01-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\E xercise 2\Minimise reactants\MINIMUSE BENZOQUINON AT THE B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq rb3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ult rafine pop=full ---------------------------------------------------------------------- 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=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5,116=1/1,2,3; 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; --------------------------------- Minimise Benzoquinon at the B3LYP --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.4449 0. -0.00004 C 0.67149 -1.26941 -0.00002 C -0.67149 -1.26941 0.00001 C -1.4449 0. 0.00012 C -0.67149 1.26941 0.00001 C 0.67149 1.26941 -0.00002 H 1.25922 -2.18283 -0.00005 H -1.25922 -2.18283 -0.00001 H -1.25922 2.18283 -0.00001 H 1.25922 2.18283 -0.00005 O -2.6696 0. -0.00005 O 2.6696 0. 0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4865 estimate D2E/DX2 ! ! R2 R(1,6) 1.4865 estimate D2E/DX2 ! ! R3 R(1,12) 1.2247 estimate D2E/DX2 ! ! R4 R(2,3) 1.343 estimate D2E/DX2 ! ! R5 R(2,7) 1.0862 estimate D2E/DX2 ! ! R6 R(3,4) 1.4865 estimate D2E/DX2 ! ! R7 R(3,8) 1.0862 estimate D2E/DX2 ! ! R8 R(4,5) 1.4865 estimate D2E/DX2 ! ! R9 R(4,11) 1.2247 estimate D2E/DX2 ! ! R10 R(5,6) 1.343 estimate D2E/DX2 ! ! R11 R(5,9) 1.0862 estimate D2E/DX2 ! ! R12 R(6,10) 1.0862 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.2953 estimate D2E/DX2 ! ! A2 A(2,1,12) 121.3523 estimate D2E/DX2 ! ! A3 A(6,1,12) 121.3524 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.3523 estimate D2E/DX2 ! ! A5 A(1,2,7) 115.8888 estimate D2E/DX2 ! ! A6 A(3,2,7) 122.7589 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.3524 estimate D2E/DX2 ! ! A8 A(2,3,8) 122.7588 estimate D2E/DX2 ! ! A9 A(4,3,8) 115.8888 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.2953 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.3523 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.3523 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.3523 estimate D2E/DX2 ! ! A14 A(4,5,9) 115.8889 estimate D2E/DX2 ! ! A15 A(6,5,9) 122.7588 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.3524 estimate D2E/DX2 ! ! A17 A(1,6,10) 115.8888 estimate D2E/DX2 ! ! A18 A(5,6,10) 122.7588 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0007 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 179.9992 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 179.996 estimate D2E/DX2 ! ! D4 D(12,1,2,7) -0.0055 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0007 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9993 estimate D2E/DX2 ! ! D7 D(12,1,6,5) -179.996 estimate D2E/DX2 ! ! D8 D(12,1,6,10) 0.0054 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0044 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 179.9978 estimate D2E/DX2 ! ! D11 D(7,2,3,4) 179.9972 estimate D2E/DX2 ! ! D12 D(7,2,3,8) -0.0006 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0078 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9898 estimate D2E/DX2 ! ! D15 D(8,3,4,5) -179.9943 estimate D2E/DX2 ! ! D16 D(8,3,4,11) -0.0122 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -0.0078 estimate D2E/DX2 ! ! D18 D(3,4,5,9) 179.9941 estimate D2E/DX2 ! ! D19 D(11,4,5,6) -179.9898 estimate D2E/DX2 ! ! D20 D(11,4,5,9) 0.0121 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0044 estimate D2E/DX2 ! ! D22 D(4,5,6,10) -179.997 estimate D2E/DX2 ! ! D23 D(9,5,6,1) -179.9977 estimate D2E/DX2 ! ! D24 D(9,5,6,10) 0.0009 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444895 0.000000 -0.000038 2 6 0 0.671490 -1.269414 -0.000015 3 6 0 -0.671491 -1.269413 0.000011 4 6 0 -1.444895 0.000000 0.000115 5 6 0 -0.671491 1.269413 0.000010 6 6 0 0.671490 1.269413 -0.000016 7 1 0 1.259221 -2.182834 -0.000046 8 1 0 -1.259222 -2.182833 -0.000007 9 1 0 -1.259221 2.182834 -0.000011 10 1 0 1.259221 2.182834 -0.000045 11 8 0 -2.669599 0.000000 -0.000047 12 8 0 2.669599 0.000000 0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486461 0.000000 3 C 2.467894 1.342981 0.000000 4 C 2.889790 2.467893 1.486460 0.000000 5 C 2.467894 2.872149 2.538826 1.486460 0.000000 6 C 1.486460 2.538827 2.872148 2.467893 1.342981 7 H 2.190717 1.086169 2.135881 3.475199 3.955459 8 H 3.475199 2.135880 1.086169 2.190715 3.501918 9 H 3.475199 3.955460 3.501919 2.190717 1.086170 10 H 2.190717 3.501920 3.955459 3.475199 2.135881 11 O 4.114494 3.574114 2.367244 1.224704 2.367244 12 O 1.224704 2.367246 3.574114 4.114494 3.574114 6 7 8 9 10 6 C 0.000000 7 H 3.501919 0.000000 8 H 3.955458 2.518443 0.000000 9 H 2.135880 5.040001 4.365667 0.000000 10 H 1.086170 4.365668 5.040000 2.518442 0.000000 11 O 3.574113 4.494484 2.598831 2.598833 4.494484 12 O 2.367245 2.598833 4.494485 4.494484 2.598833 11 12 11 O 0.000000 12 O 5.339198 0.000000 Stoichiometry C6H4O2 Framework group C1[X(C6H4O2)] Deg. of freedom 30 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 -1.444895 0.000000 0.000038 2 6 0 -0.671490 -1.269414 0.000015 3 6 0 0.671491 -1.269413 -0.000011 4 6 0 1.444895 0.000000 -0.000115 5 6 0 0.671491 1.269413 -0.000010 6 6 0 -0.671490 1.269413 0.000016 7 1 0 -1.259221 -2.182834 0.000046 8 1 0 1.259222 -2.182833 0.000007 9 1 0 1.259221 2.182834 0.000011 10 1 0 -1.259221 2.182834 0.000045 11 8 0 2.669599 0.000000 0.000047 12 8 0 -2.669599 0.000000 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2340578 1.6508938 1.2550377 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.730456279462 0.000000254792 0.000072248279 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 -2.730456279462 0.000000254792 0.000072248279 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 -2.730456279462 0.000000254792 0.000072248279 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.730456279462 0.000000254792 0.000072248279 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.268932715272 -2.398844600527 0.000028784578 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 -1.268932715272 -2.398844600527 0.000028784578 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 -1.268932715272 -2.398844600527 0.000028784578 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.268932715272 -2.398844600527 0.000028784578 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.268933576397 -2.398842790797 -0.000020348301 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 1.268933576397 -2.398842790797 -0.000020348301 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 1.268933576397 -2.398842790797 -0.000020348301 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.268933576397 -2.398842790797 -0.000020348301 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.730455402089 0.000000082659 -0.000216879819 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 2.730455402089 0.000000082659 -0.000216879819 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 2.730455402089 0.000000082659 -0.000216879819 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.730455402089 0.000000082659 -0.000216879819 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.268933727625 2.398843048252 -0.000018458575 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.268933727625 2.398843048252 -0.000018458575 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.268933727625 2.398843048252 -0.000018458575 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.268933727625 2.398843048252 -0.000018458575 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.268932564044 2.398843128248 0.000030674305 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.268932564044 2.398843128248 0.000030674305 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.268932564044 2.398843128248 0.000030674305 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.268932564044 2.398843128248 0.000030674305 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -2.379583399487 -4.124958209819 0.000087366089 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -2.379583399487 -4.124958209819 0.000087366089 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 2.379584151796 -4.124956470106 0.000013666769 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 2.379584151796 -4.124956470106 0.000013666769 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.379582522114 4.124958547270 0.000021225674 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 2.379582522114 4.124958547270 0.000021225674 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -2.379583139442 4.124958697284 0.000085476362 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -2.379583139442 4.124958697284 0.000085476362 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 5.044810555939 0.000000000000 0.000089255815 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O11 Shell 34 SP 3 bf 100 - 103 5.044810555939 0.000000000000 0.000089255815 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O11 Shell 35 SP 1 bf 104 - 107 5.044810555939 0.000000000000 0.000089255815 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 5.044810555939 0.000000000000 0.000089255815 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 37 S 6 bf 114 - 114 -5.044811433312 0.000000327743 -0.000022238027 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O12 Shell 38 SP 3 bf 115 - 118 -5.044811433312 0.000000327743 -0.000022238027 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O12 Shell 39 SP 1 bf 119 - 122 -5.044811433312 0.000000327743 -0.000022238027 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 40 D 1 bf 123 - 128 -5.044811433312 0.000000327743 -0.000022238027 0.8000000000D+00 0.1000000000D+01 There are 128 symmetry adapted cartesian basis functions of A symmetry. There are 128 symmetry adapted basis functions of A symmetry. 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.9780385504 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 128 RedAO= T EigKep= 5.87D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=35227606. 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) = -381.451681071 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0091 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16478 -19.16478 -10.29912 -10.29911 -10.23131 Alpha occ. eigenvalues -- -10.23131 -10.23049 -10.23049 -1.06037 -1.05841 Alpha occ. eigenvalues -- -0.86114 -0.79378 -0.70816 -0.64215 -0.60716 Alpha occ. eigenvalues -- -0.51384 -0.50785 -0.48752 -0.46568 -0.44297 Alpha occ. eigenvalues -- -0.43929 -0.42041 -0.40962 -0.40230 -0.30551 Alpha occ. eigenvalues -- -0.30417 -0.27882 -0.27056 Alpha virt. eigenvalues -- -0.12991 -0.02648 0.01182 0.08877 0.11531 Alpha virt. eigenvalues -- 0.13386 0.14367 0.17473 0.17681 0.23741 Alpha virt. eigenvalues -- 0.26822 0.27658 0.34247 0.34861 0.45368 Alpha virt. eigenvalues -- 0.46167 0.47622 0.48871 0.49883 0.52388 Alpha virt. eigenvalues -- 0.55604 0.57504 0.60168 0.63077 0.63315 Alpha virt. eigenvalues -- 0.64015 0.64911 0.67641 0.73063 0.75578 Alpha virt. eigenvalues -- 0.77804 0.82384 0.82697 0.84239 0.86790 Alpha virt. eigenvalues -- 0.87485 0.90387 0.94749 0.95675 0.97186 Alpha virt. eigenvalues -- 1.00467 1.01729 1.04157 1.09032 1.11232 Alpha virt. eigenvalues -- 1.18762 1.20112 1.24147 1.26599 1.36997 Alpha virt. eigenvalues -- 1.40856 1.41324 1.41511 1.41857 1.45669 Alpha virt. eigenvalues -- 1.50563 1.64728 1.67870 1.74829 1.78356 Alpha virt. eigenvalues -- 1.79782 1.80263 1.82671 1.86403 1.88235 Alpha virt. eigenvalues -- 1.88610 1.90479 1.91692 2.02109 2.03270 Alpha virt. eigenvalues -- 2.04052 2.04683 2.09239 2.12707 2.21542 Alpha virt. eigenvalues -- 2.24885 2.30294 2.31451 2.47272 2.55877 Alpha virt. eigenvalues -- 2.56692 2.59317 2.59350 2.61279 2.66717 Alpha virt. eigenvalues -- 2.74435 2.80431 2.94007 2.94568 2.99984 Alpha virt. eigenvalues -- 3.16390 3.28207 3.91267 3.91816 4.07186 Alpha virt. eigenvalues -- 4.09593 4.27676 4.34585 4.43645 4.75114 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16478 -19.16478 -10.29912 -10.29911 -10.23131 1 1 C 1S -0.00007 -0.00002 0.70784 0.69645 -0.00001 2 2S 0.00008 0.00025 0.03559 0.03444 0.00000 3 2PX -0.00005 -0.00002 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2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00337 -0.00059 -0.01312 0.00305 -0.00496 67 3PX -0.00166 0.00074 0.00427 -0.00064 -0.00058 68 3PY -0.00169 0.00097 0.00615 -0.00234 0.00064 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00009 -0.00003 0.00027 -0.00022 -0.00478 71 4YY 0.00003 -0.00003 0.00028 -0.00025 -0.00486 72 4ZZ -0.00001 0.00006 0.00023 -0.00024 -0.00488 73 4XY -0.00003 0.00000 -0.00018 0.00015 0.00003 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00001 0.00002 0.00128 0.00132 0.49768 77 2S 0.00015 0.00014 -0.00051 -0.00029 0.02470 78 2PX -0.00003 0.00010 0.00011 -0.00010 -0.00011 79 2PY 0.00001 -0.00002 0.00014 0.00022 -0.00016 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00341 -0.00022 0.01317 0.00284 -0.00496 82 3PX -0.00173 -0.00056 0.00428 0.00057 0.00058 83 3PY 0.00178 0.00078 -0.00619 -0.00224 0.00064 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00009 -0.00002 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4XX 0.00018 109 4YY -0.01595 110 4ZZ -0.00845 111 4XY 0.00697 112 4XZ 0.01061 113 4YZ 0.00005 114 12 O 1S 1.99247 115 2S 0.91199 116 2PX 0.92808 117 2PY 1.15581 118 2PZ 0.76763 119 3S 1.05708 120 3PX 0.43981 121 3PY 0.69534 122 3PZ 0.51306 123 4XX 0.00018 124 4YY -0.01595 125 4ZZ -0.00845 126 4XY 0.00697 127 4XZ 0.01061 128 4YZ 0.00005 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.414930 0.369464 -0.007930 -0.025064 -0.007930 0.369464 2 C 0.369464 5.229351 0.419041 -0.007930 -0.000206 -0.108872 3 C -0.007930 0.419041 5.229350 0.369464 -0.108872 -0.000206 4 C -0.025064 -0.007930 0.369464 4.414929 0.369464 -0.007930 5 C -0.007930 -0.000206 -0.108872 0.369464 5.229351 0.419041 6 C 0.369464 -0.108872 -0.000206 -0.007930 0.419041 5.229351 7 H -0.031704 0.346124 -0.032155 0.003011 -0.000611 0.006169 8 H 0.003011 -0.032155 0.346124 -0.031704 0.006169 -0.000611 9 H 0.003011 -0.000611 0.006169 -0.031704 0.346124 -0.032155 10 H -0.031704 0.006169 -0.000611 0.003011 -0.032155 0.346124 11 O -0.000053 0.005852 -0.065105 0.510202 -0.065105 0.005852 12 O 0.510202 -0.065105 0.005852 -0.000053 0.005852 -0.065105 7 8 9 10 11 12 1 C -0.031704 0.003011 0.003011 -0.031704 -0.000053 0.510202 2 C 0.346124 -0.032155 -0.000611 0.006169 0.005852 -0.065105 3 C -0.032155 0.346124 0.006169 -0.000611 -0.065105 0.005852 4 C 0.003011 -0.031704 -0.031704 0.003011 0.510202 -0.000053 5 C -0.000611 0.006169 0.346124 -0.032155 -0.065105 0.005852 6 C 0.006169 -0.000611 -0.032155 0.346124 0.005852 -0.065105 7 H 0.542865 -0.006092 0.000015 -0.000124 -0.000064 0.001259 8 H -0.006092 0.542865 -0.000124 0.000015 0.001259 -0.000064 9 H 0.000015 -0.000124 0.542865 -0.006092 0.001259 -0.000064 10 H -0.000124 0.000015 -0.006092 0.542865 -0.000064 0.001259 11 O -0.000064 0.001259 0.001259 -0.000064 8.060647 0.000000 12 O 0.001259 -0.000064 -0.000064 0.001259 0.000000 8.060647 Mulliken charges: 1 1 C 0.434305 2 C -0.161122 3 C -0.161121 4 C 0.434305 5 C -0.161121 6 C -0.161122 7 H 0.171308 8 H 0.171308 9 H 0.171308 10 H 0.171308 11 O -0.454677 12 O -0.454678 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.434305 2 C 0.010186 3 C 0.010186 4 C 0.434305 5 C 0.010186 6 C 0.010186 11 O -0.454677 12 O -0.454678 Electronic spatial extent (au): = 869.7511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5254 YY= -37.0758 ZZ= -44.4646 XY= 0.0000 XZ= -0.0007 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.1701 YY= 10.2795 ZZ= 2.8906 XY= 0.0000 XZ= -0.0007 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0006 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0005 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -876.5438 YYYY= -274.8784 ZZZZ= -41.1632 XXXY= 0.0000 XXXZ= -0.0015 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0014 ZZZY= -0.0001 XXYY= -156.1300 XXZZ= -119.7944 YYZZ= -64.1677 XXYZ= 0.0000 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 3.219780385504D+02 E-N=-1.533466316598D+03 KE= 3.780048543200D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.164783 29.025817 2 O -19.164781 29.027471 3 O -10.299119 15.887185 4 O -10.299109 15.884733 5 O -10.231314 15.872408 6 O -10.231306 15.872230 7 O -10.230491 15.887630 8 O -10.230491 15.886013 9 O -1.060375 2.618319 10 O -1.058411 2.661782 11 O -0.861140 1.611197 12 O -0.793776 1.636823 13 O -0.708158 1.873769 14 O -0.642152 1.415708 15 O -0.607157 1.536706 16 O -0.513844 1.472187 17 O -0.507851 1.757251 18 O -0.487523 1.673149 19 O -0.465683 1.202696 20 O -0.442975 1.288045 21 O -0.439286 2.115526 22 O -0.420412 2.059510 23 O -0.409620 1.685546 24 O -0.402297 1.542627 25 O -0.305508 1.704528 26 O -0.304167 1.125996 27 O -0.278821 2.409440 28 O -0.270557 2.268137 29 V -0.129908 1.835475 30 V -0.026481 1.346538 31 V 0.011816 1.981494 32 V 0.088774 1.013529 33 V 0.115313 0.990789 34 V 0.133857 1.961764 35 V 0.143667 1.159386 36 V 0.174734 2.098384 37 V 0.176807 1.209264 38 V 0.237411 1.603002 39 V 0.268224 1.645295 40 V 0.276578 1.908318 41 V 0.342468 2.395114 42 V 0.348609 2.294761 43 V 0.453677 2.586182 44 V 0.461666 2.153285 45 V 0.476224 1.992219 46 V 0.488706 1.643910 47 V 0.498829 2.054069 48 V 0.523877 2.080063 49 V 0.556044 2.010617 50 V 0.575043 2.143697 51 V 0.601682 1.861753 52 V 0.630770 2.235664 53 V 0.633151 2.071031 54 V 0.640149 3.038710 55 V 0.649114 3.332901 56 V 0.676410 2.630857 57 V 0.730631 2.126775 58 V 0.755778 2.428362 59 V 0.778038 2.344534 60 V 0.823841 2.833586 61 V 0.826974 2.804005 62 V 0.842386 2.508679 63 V 0.867904 2.459599 64 V 0.874845 2.509641 65 V 0.903869 2.371211 66 V 0.947490 2.466889 67 V 0.956751 2.147765 68 V 0.971862 3.489068 69 V 1.004666 3.442127 70 V 1.017292 2.622197 71 V 1.041566 2.926573 72 V 1.090321 3.123947 73 V 1.112317 2.406372 74 V 1.187620 2.267633 75 V 1.201125 2.373851 76 V 1.241475 2.455963 77 V 1.265994 2.778239 78 V 1.369965 2.533865 79 V 1.408561 2.580994 80 V 1.413237 2.649216 81 V 1.415112 2.651184 82 V 1.418567 2.650775 83 V 1.456689 2.682711 84 V 1.505634 2.668076 85 V 1.647278 3.230100 86 V 1.678697 2.946148 87 V 1.748295 2.801369 88 V 1.783557 3.148980 89 V 1.797824 2.947040 90 V 1.802633 2.859766 91 V 1.826706 3.456042 92 V 1.864033 3.126700 93 V 1.882346 3.104535 94 V 1.886104 3.126040 95 V 1.904793 3.135922 96 V 1.916922 3.398453 97 V 2.021093 4.098562 98 V 2.032701 3.753488 99 V 2.040522 3.421112 100 V 2.046833 3.297441 101 V 2.092390 3.552994 102 V 2.127071 3.361630 103 V 2.215420 3.482037 104 V 2.248852 3.742501 105 V 2.302940 3.850546 106 V 2.314514 3.608118 107 V 2.472721 4.164314 108 V 2.558767 3.816585 109 V 2.566917 3.882112 110 V 2.593171 4.175370 111 V 2.593501 3.860497 112 V 2.612786 4.600704 113 V 2.667171 4.509748 114 V 2.744351 4.559842 115 V 2.804308 4.507969 116 V 2.940075 5.087652 117 V 2.945680 4.477982 118 V 2.999843 5.015366 119 V 3.163897 4.915890 120 V 3.282068 5.226128 121 V 3.912675 10.118121 122 V 3.918162 10.276289 123 V 4.071862 10.453594 124 V 4.095935 10.178341 125 V 4.276757 10.144646 126 V 4.345849 10.935710 127 V 4.436451 10.713956 128 V 4.751136 11.168829 Total kinetic energy from orbitals= 3.780048543200D+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 -0.000156777 -0.000000384 0.000014707 2 6 -0.000101589 0.000159125 -0.000004354 3 6 0.000102021 0.000158214 0.000014115 4 6 0.000156275 0.000000081 -0.000041444 5 6 0.000102006 -0.000158193 0.000013888 6 6 -0.000101426 -0.000158095 -0.000004102 7 1 0.000150593 -0.000130863 -0.000001941 8 1 -0.000150673 -0.000130827 0.000000828 9 1 -0.000150622 0.000130591 0.000000968 10 1 0.000150350 0.000130357 -0.000002097 11 8 -0.000364482 -0.000000022 0.000013943 12 8 0.000364325 0.000000017 -0.000004510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364482 RMS 0.000131013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364480 RMS 0.000099742 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00945 0.00945 0.00945 0.01611 0.01636 Eigenvalues --- 0.01946 0.01958 0.02197 0.02266 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22870 Eigenvalues --- 0.24000 0.25000 0.25000 0.32217 0.33013 Eigenvalues --- 0.33840 0.33840 0.35259 0.35259 0.35259 Eigenvalues --- 0.35259 0.52925 0.56542 0.93329 0.93329 RFO step: Lambda=-1.19604189D-06 EMin= 9.45044139D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037632 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80900 0.00003 0.00000 0.00009 0.00009 2.80909 R2 2.80900 0.00003 0.00000 0.00009 0.00009 2.80909 R3 2.31436 0.00036 0.00000 0.00039 0.00039 2.31475 R4 2.53787 0.00015 0.00000 0.00027 0.00027 2.53814 R5 2.05256 0.00019 0.00000 0.00054 0.00054 2.05311 R6 2.80900 0.00003 0.00000 0.00009 0.00009 2.80909 R7 2.05256 0.00019 0.00000 0.00054 0.00054 2.05311 R8 2.80900 0.00003 0.00000 0.00009 0.00009 2.80909 R9 2.31436 0.00036 0.00000 0.00039 0.00039 2.31475 R10 2.53787 0.00015 0.00000 0.00027 0.00027 2.53814 R11 2.05256 0.00019 0.00000 0.00054 0.00054 2.05311 R12 2.05256 0.00019 0.00000 0.00054 0.00054 2.05311 A1 2.04719 -0.00010 0.00000 -0.00043 -0.00043 2.04676 A2 2.11800 0.00005 0.00000 0.00022 0.00022 2.11821 A3 2.11800 0.00005 0.00000 0.00022 0.00022 2.11821 A4 2.11800 0.00005 0.00000 0.00022 0.00022 2.11821 A5 2.02264 -0.00008 0.00000 -0.00047 -0.00047 2.02218 A6 2.14255 0.00003 0.00000 0.00025 0.00025 2.14280 A7 2.11800 0.00005 0.00000 0.00021 0.00021 2.11821 A8 2.14255 0.00003 0.00000 0.00025 0.00025 2.14280 A9 2.02264 -0.00008 0.00000 -0.00047 -0.00047 2.02218 A10 2.04719 -0.00010 0.00000 -0.00043 -0.00043 2.04676 A11 2.11800 0.00005 0.00000 0.00022 0.00022 2.11821 A12 2.11800 0.00005 0.00000 0.00022 0.00022 2.11821 A13 2.11800 0.00005 0.00000 0.00022 0.00022 2.11821 A14 2.02264 -0.00008 0.00000 -0.00047 -0.00047 2.02218 A15 2.14254 0.00003 0.00000 0.00025 0.00025 2.14280 A16 2.11800 0.00005 0.00000 0.00022 0.00022 2.11821 A17 2.02264 -0.00008 0.00000 -0.00047 -0.00047 2.02218 A18 2.14255 0.00003 0.00000 0.00025 0.00025 2.14280 D1 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D2 3.14158 0.00000 0.00000 0.00009 0.00009 -3.14151 D3 3.14152 0.00000 0.00000 0.00020 0.00020 -3.14146 D4 -0.00010 0.00000 0.00000 0.00027 0.00027 0.00018 D5 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D6 -3.14158 0.00000 0.00000 -0.00009 -0.00009 3.14151 D7 -3.14152 0.00000 0.00000 -0.00020 -0.00020 3.14146 D8 0.00009 0.00000 0.00000 -0.00027 -0.00027 -0.00018 D9 -0.00008 0.00000 0.00000 0.00026 0.00026 0.00019 D10 3.14155 0.00000 0.00000 0.00013 0.00013 -3.14150 D11 3.14154 0.00000 0.00000 0.00018 0.00018 -3.14146 D12 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D13 0.00014 -0.00001 0.00000 -0.00052 -0.00052 -0.00039 D14 3.14142 0.00001 0.00000 0.00067 0.00067 -3.14110 D15 -3.14149 -0.00001 0.00000 -0.00040 -0.00040 3.14130 D16 -0.00021 0.00001 0.00000 0.00080 0.00080 0.00058 D17 -0.00014 0.00001 0.00000 0.00052 0.00052 0.00039 D18 3.14149 0.00001 0.00000 0.00040 0.00040 -3.14130 D19 -3.14142 -0.00001 0.00000 -0.00067 -0.00067 3.14110 D20 0.00021 -0.00001 0.00000 -0.00079 -0.00079 -0.00058 D21 0.00008 0.00000 0.00000 -0.00026 -0.00026 -0.00019 D22 -3.14154 0.00000 0.00000 -0.00019 -0.00019 3.14146 D23 -3.14155 0.00000 0.00000 -0.00013 -0.00013 3.14151 D24 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00004 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.001089 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-5.980208D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4865 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4865 -DE/DX = 0.0 ! ! R3 R(1,12) 1.2247 -DE/DX = 0.0004 ! ! R4 R(2,3) 1.343 -DE/DX = 0.0002 ! ! R5 R(2,7) 1.0862 -DE/DX = 0.0002 ! ! R6 R(3,4) 1.4865 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0862 -DE/DX = 0.0002 ! ! R8 R(4,5) 1.4865 -DE/DX = 0.0 ! ! R9 R(4,11) 1.2247 -DE/DX = 0.0004 ! ! R10 R(5,6) 1.343 -DE/DX = 0.0002 ! ! R11 R(5,9) 1.0862 -DE/DX = 0.0002 ! ! R12 R(6,10) 1.0862 -DE/DX = 0.0002 ! ! A1 A(2,1,6) 117.2953 -DE/DX = -0.0001 ! ! A2 A(2,1,12) 121.3523 -DE/DX = 0.0001 ! ! A3 A(6,1,12) 121.3524 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 121.3523 -DE/DX = 0.0001 ! ! A5 A(1,2,7) 115.8888 -DE/DX = -0.0001 ! ! A6 A(3,2,7) 122.7589 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3524 -DE/DX = 0.0001 ! ! A8 A(2,3,8) 122.7588 -DE/DX = 0.0 ! ! A9 A(4,3,8) 115.8888 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 117.2953 -DE/DX = -0.0001 ! ! A11 A(3,4,11) 121.3523 -DE/DX = 0.0001 ! ! A12 A(5,4,11) 121.3523 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 121.3523 -DE/DX = 0.0001 ! ! A14 A(4,5,9) 115.8889 -DE/DX = -0.0001 ! ! A15 A(6,5,9) 122.7588 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.3524 -DE/DX = 0.0001 ! ! A17 A(1,6,10) 115.8888 -DE/DX = -0.0001 ! ! A18 A(5,6,10) 122.7588 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0007 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -180.0008 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -180.004 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) -0.0055 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0007 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0007 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 180.004 -DE/DX = 0.0 ! ! D8 D(12,1,6,10) 0.0054 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0044 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -180.0022 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -180.0028 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -0.0006 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0078 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -180.0102 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) 180.0057 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) -0.0122 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0078 -DE/DX = 0.0 ! ! D18 D(3,4,5,9) -180.0059 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0102 -DE/DX = 0.0 ! ! D20 D(11,4,5,9) 0.0121 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0044 -DE/DX = 0.0 ! ! D22 D(4,5,6,10) 180.003 -DE/DX = 0.0 ! ! D23 D(9,5,6,1) 180.0023 -DE/DX = 0.0 ! ! D24 D(9,5,6,10) 0.0009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444895 0.000000 -0.000038 2 6 0 0.671490 -1.269414 -0.000015 3 6 0 -0.671491 -1.269413 0.000011 4 6 0 -1.444895 0.000000 0.000115 5 6 0 -0.671491 1.269413 0.000010 6 6 0 0.671490 1.269413 -0.000016 7 1 0 1.259221 -2.182834 -0.000046 8 1 0 -1.259222 -2.182833 -0.000007 9 1 0 -1.259221 2.182834 -0.000011 10 1 0 1.259221 2.182834 -0.000045 11 8 0 -2.669599 0.000000 -0.000047 12 8 0 2.669599 0.000000 0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486461 0.000000 3 C 2.467894 1.342981 0.000000 4 C 2.889790 2.467893 1.486460 0.000000 5 C 2.467894 2.872149 2.538826 1.486460 0.000000 6 C 1.486460 2.538827 2.872148 2.467893 1.342981 7 H 2.190717 1.086169 2.135881 3.475199 3.955459 8 H 3.475199 2.135880 1.086169 2.190715 3.501918 9 H 3.475199 3.955460 3.501919 2.190717 1.086170 10 H 2.190717 3.501920 3.955459 3.475199 2.135881 11 O 4.114494 3.574114 2.367244 1.224704 2.367244 12 O 1.224704 2.367246 3.574114 4.114494 3.574114 6 7 8 9 10 6 C 0.000000 7 H 3.501919 0.000000 8 H 3.955458 2.518443 0.000000 9 H 2.135880 5.040001 4.365667 0.000000 10 H 1.086170 4.365668 5.040000 2.518442 0.000000 11 O 3.574113 4.494484 2.598831 2.598833 4.494484 12 O 2.367245 2.598833 4.494485 4.494484 2.598833 11 12 11 O 0.000000 12 O 5.339198 0.000000 Stoichiometry C6H4O2 Framework group C1[X(C6H4O2)] Deg. of freedom 30 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 -1.444895 0.000000 0.000038 2 6 0 -0.671490 -1.269414 0.000015 3 6 0 0.671491 -1.269413 -0.000011 4 6 0 1.444895 0.000000 -0.000115 5 6 0 0.671491 1.269413 -0.000010 6 6 0 -0.671490 1.269413 0.000016 7 1 0 -1.259221 -2.182834 0.000046 8 1 0 1.259222 -2.182833 0.000007 9 1 0 1.259221 2.182834 0.000011 10 1 0 -1.259221 2.182834 0.000045 11 8 0 2.669599 0.000000 0.000047 12 8 0 -2.669599 0.000000 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2340578 1.6508938 1.2550377 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|6-31G(d)|C6H4O2|HP814|01-No v-2016|0||# opt freq rb3lyp/6-31g(d) geom=connectivity gfprint integra l=grid=ultrafine pop=full||Minimise Benzoquinon at the B3LYP||0,1|C,1. 444895,0.,-0.000038|C,0.67149,-1.269414,-0.000015|C,-0.671491,-1.26941 3,0.000011|C,-1.444895,0.,0.000115|C,-0.671491,1.269413,0.00001|C,0.67 149,1.269413,-0.000016|H,1.259221,-2.182834,-0.000046|H,-1.259222,-2.1 82833,-0.000007|H,-1.259221,2.182834,-0.000011|H,1.259221,2.182834,-0. 000045|O,-2.669599,-0.0000000088,-0.000047|O,2.669599,0.,0.000012||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-381.4516811|RMSD=5.858e-009|RMSF=1 .310e-004|Dipole=-0.0000006,0.0000003,0.0000459|Quadrupole=-9.7916473, 7.6425483,2.149099,-0.0000023,-0.0005202,-0.0000016|PG=C01 [X(C6H4O2)] ||@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 16:46:04 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\Exercise 2\Minimise reactants\MINIMUSE BENZOQUINON AT THE B3LYP.chk" --------------------------------- Minimise Benzoquinon at the B3LYP --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.444895,0.,-0.000038 C,0,0.67149,-1.269414,-0.000015 C,0,-0.671491,-1.269413,0.000011 C,0,-1.444895,0.,0.000115 C,0,-0.671491,1.269413,0.00001 C,0,0.67149,1.269413,-0.000016 H,0,1.259221,-2.182834,-0.000046 H,0,-1.259222,-2.182833,-0.000007 H,0,-1.259221,2.182834,-0.000011 H,0,1.259221,2.182834,-0.000045 O,0,-2.669599,-0.0000000088,-0.000047 O,0,2.669599,0.,0.000012 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4865 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4865 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.2247 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.343 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0862 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4865 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0862 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4865 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.2247 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.343 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0862 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0862 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.2953 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 121.3523 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 121.3524 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.3523 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 115.8888 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 122.7589 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.3524 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 122.7588 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 115.8888 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.2953 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.3523 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3523 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.3523 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 115.8889 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 122.7588 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.3524 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 115.8888 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 122.7588 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0007 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 179.9992 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 179.996 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,7) -0.0055 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0007 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9993 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) -179.996 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,10) 0.0054 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0044 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) 179.9978 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) 179.9972 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,8) -0.0006 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0078 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.9898 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,5) -179.9943 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,11) -0.0122 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -0.0078 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,9) 179.9941 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) -179.9898 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,9) 0.0121 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0044 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,10) -179.997 calculate D2E/DX2 analytically ! ! D23 D(9,5,6,1) -179.9977 calculate D2E/DX2 analytically ! ! D24 D(9,5,6,10) 0.0009 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 1.444895 0.000000 -0.000038 2 6 0 0.671490 -1.269414 -0.000015 3 6 0 -0.671491 -1.269413 0.000011 4 6 0 -1.444895 0.000000 0.000115 5 6 0 -0.671491 1.269413 0.000010 6 6 0 0.671490 1.269413 -0.000016 7 1 0 1.259221 -2.182834 -0.000046 8 1 0 -1.259222 -2.182833 -0.000007 9 1 0 -1.259221 2.182834 -0.000011 10 1 0 1.259221 2.182834 -0.000045 11 8 0 -2.669599 0.000000 -0.000047 12 8 0 2.669599 0.000000 0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486461 0.000000 3 C 2.467894 1.342981 0.000000 4 C 2.889790 2.467893 1.486460 0.000000 5 C 2.467894 2.872149 2.538826 1.486460 0.000000 6 C 1.486460 2.538827 2.872148 2.467893 1.342981 7 H 2.190717 1.086169 2.135881 3.475199 3.955459 8 H 3.475199 2.135880 1.086169 2.190715 3.501918 9 H 3.475199 3.955460 3.501919 2.190717 1.086170 10 H 2.190717 3.501920 3.955459 3.475199 2.135881 11 O 4.114494 3.574114 2.367244 1.224704 2.367244 12 O 1.224704 2.367246 3.574114 4.114494 3.574114 6 7 8 9 10 6 C 0.000000 7 H 3.501919 0.000000 8 H 3.955458 2.518443 0.000000 9 H 2.135880 5.040001 4.365667 0.000000 10 H 1.086170 4.365668 5.040000 2.518442 0.000000 11 O 3.574113 4.494484 2.598831 2.598833 4.494484 12 O 2.367245 2.598833 4.494485 4.494484 2.598833 11 12 11 O 0.000000 12 O 5.339198 0.000000 Stoichiometry C6H4O2 Framework group C1[X(C6H4O2)] Deg. of freedom 30 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 -1.444895 0.000000 0.000038 2 6 0 -0.671490 -1.269414 0.000015 3 6 0 0.671491 -1.269413 -0.000011 4 6 0 1.444895 0.000000 -0.000115 5 6 0 0.671491 1.269413 -0.000010 6 6 0 -0.671490 1.269413 0.000016 7 1 0 -1.259221 -2.182834 0.000046 8 1 0 1.259222 -2.182833 0.000007 9 1 0 1.259221 2.182834 0.000011 10 1 0 -1.259221 2.182834 0.000045 11 8 0 2.669599 0.000000 0.000047 12 8 0 -2.669599 0.000000 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2340578 1.6508938 1.2550377 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.730456279462 0.000000251944 0.000072248279 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 -2.730456279462 0.000000251944 0.000072248279 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 -2.730456279462 0.000000251944 0.000072248279 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.730456279462 0.000000251944 0.000072248279 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.268932710672 -2.398844600573 0.000028784578 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 -1.268932710672 -2.398844600573 0.000028784578 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 -1.268932710672 -2.398844600573 0.000028784578 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.268932710672 -2.398844600573 0.000028784578 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.268933580997 -2.398842785976 -0.000020348301 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 1.268933580997 -2.398842785976 -0.000020348301 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 1.268933580997 -2.398842785976 -0.000020348301 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.268933580997 -2.398842785976 -0.000020348301 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.730455402089 0.000000090282 -0.000216879819 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 2.730455402089 0.000000090282 -0.000216879819 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 2.730455402089 0.000000090282 -0.000216879819 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.730455402089 0.000000090282 -0.000216879819 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.268933723025 2.398843053073 -0.000018458575 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.268933723025 2.398843053073 -0.000018458575 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.268933723025 2.398843053073 -0.000018458575 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.268933723025 2.398843053073 -0.000018458575 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.268932568644 2.398843128203 0.000030674305 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.268932568644 2.398843128203 0.000030674305 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.268932568644 2.398843128203 0.000030674305 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.268932568644 2.398843128203 0.000030674305 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -2.379583391578 -4.124958211994 0.000087366089 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -2.379583391578 -4.124958211994 0.000087366089 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 2.379584159705 -4.124956463156 0.000013666769 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 2.379584159705 -4.124956463156 0.000013666769 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.379582514205 4.124958554221 0.000021225674 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 2.379582514205 4.124958554221 0.000021225674 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -2.379583147352 4.124958695108 0.000085476362 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -2.379583147352 4.124958695108 0.000085476362 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 5.044810555939 0.000000000000 0.000089255815 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O11 Shell 34 SP 3 bf 100 - 103 5.044810555939 0.000000000000 0.000089255815 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O11 Shell 35 SP 1 bf 104 - 107 5.044810555939 0.000000000000 0.000089255815 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 5.044810555939 0.000000000000 0.000089255815 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 37 S 6 bf 114 - 114 -5.044811433312 0.000000320457 -0.000022238027 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O12 Shell 38 SP 3 bf 115 - 118 -5.044811433312 0.000000320457 -0.000022238027 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O12 Shell 39 SP 1 bf 119 - 122 -5.044811433312 0.000000320457 -0.000022238027 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 40 D 1 bf 123 - 128 -5.044811433312 0.000000320457 -0.000022238027 0.8000000000D+00 0.1000000000D+01 There are 128 symmetry adapted cartesian basis functions of A symmetry. There are 128 symmetry adapted basis functions of A symmetry. 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.9780385504 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 128 RedAO= T EigKep= 5.87D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\Exercise 2\Minimise reactants\MINIMUSE BENZOQUINON AT THE B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=35227606. 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) = -381.451681071 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 128 NOA= 28 NOB= 28 NVA= 100 NVB= 100 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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=35163150. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 7.18D-15 2.56D-09 XBig12= 2.64D+02 1.46D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 7.18D-15 2.56D-09 XBig12= 4.86D+01 1.57D+00. 36 vectors produced by pass 2 Test12= 7.18D-15 2.56D-09 XBig12= 1.59D+00 3.02D-01. 36 vectors produced by pass 3 Test12= 7.18D-15 2.56D-09 XBig12= 1.26D-02 3.12D-02. 36 vectors produced by pass 4 Test12= 7.18D-15 2.56D-09 XBig12= 4.69D-05 2.24D-03. 34 vectors produced by pass 5 Test12= 7.18D-15 2.56D-09 XBig12= 5.82D-08 4.64D-05. 8 vectors produced by pass 6 Test12= 7.18D-15 2.56D-09 XBig12= 3.07D-11 1.28D-06. 1 vectors produced by pass 7 Test12= 7.18D-15 2.56D-09 XBig12= 1.56D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 5.97D-15 Solved reduced A of dimension 223 with 39 vectors. Isotropic polarizability for W= 0.000000 62.93 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16478 -19.16478 -10.29912 -10.29911 -10.23131 Alpha occ. eigenvalues -- -10.23131 -10.23049 -10.23049 -1.06037 -1.05841 Alpha occ. eigenvalues -- -0.86114 -0.79378 -0.70816 -0.64215 -0.60716 Alpha occ. eigenvalues -- -0.51384 -0.50785 -0.48752 -0.46568 -0.44297 Alpha occ. eigenvalues -- -0.43929 -0.42041 -0.40962 -0.40230 -0.30551 Alpha occ. eigenvalues -- -0.30417 -0.27882 -0.27056 Alpha virt. eigenvalues -- -0.12991 -0.02648 0.01182 0.08877 0.11531 Alpha virt. eigenvalues -- 0.13386 0.14367 0.17473 0.17681 0.23741 Alpha virt. eigenvalues -- 0.26822 0.27658 0.34247 0.34861 0.45368 Alpha virt. eigenvalues -- 0.46167 0.47622 0.48871 0.49883 0.52388 Alpha virt. eigenvalues -- 0.55604 0.57504 0.60168 0.63077 0.63315 Alpha virt. eigenvalues -- 0.64015 0.64911 0.67641 0.73063 0.75578 Alpha virt. eigenvalues -- 0.77804 0.82384 0.82697 0.84239 0.86790 Alpha virt. eigenvalues -- 0.87485 0.90387 0.94749 0.95675 0.97186 Alpha virt. eigenvalues -- 1.00467 1.01729 1.04157 1.09032 1.11232 Alpha virt. eigenvalues -- 1.18762 1.20112 1.24147 1.26599 1.36997 Alpha virt. eigenvalues -- 1.40856 1.41324 1.41511 1.41857 1.45669 Alpha virt. eigenvalues -- 1.50563 1.64728 1.67870 1.74829 1.78356 Alpha virt. eigenvalues -- 1.79782 1.80263 1.82671 1.86403 1.88235 Alpha virt. eigenvalues -- 1.88610 1.90479 1.91692 2.02109 2.03270 Alpha virt. eigenvalues -- 2.04052 2.04683 2.09239 2.12707 2.21542 Alpha virt. eigenvalues -- 2.24885 2.30294 2.31451 2.47272 2.55877 Alpha virt. eigenvalues -- 2.56692 2.59317 2.59350 2.61279 2.66717 Alpha virt. eigenvalues -- 2.74435 2.80431 2.94007 2.94568 2.99984 Alpha virt. eigenvalues -- 3.16390 3.28207 3.91267 3.91816 4.07186 Alpha virt. eigenvalues -- 4.09593 4.27676 4.34585 4.43645 4.75114 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16478 -19.16478 -10.29912 -10.29911 -10.23131 1 1 C 1S 0.00007 -0.00003 0.70583 0.69849 -0.00001 2 2S -0.00005 0.00026 0.03549 0.03454 0.00000 3 2PX 0.00005 -0.00002 -0.00039 -0.00047 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00027 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00050 -0.00180 -0.01331 -0.00760 0.00001 7 3PX -0.00521 0.00399 -0.01107 -0.00545 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00159 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00072 -0.00069 -0.00566 -0.00580 0.00000 11 4YY 0.00004 -0.00005 -0.00650 -0.00648 0.00000 12 4ZZ 0.00014 -0.00006 -0.00651 -0.00669 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.00010 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00001 0.00002 0.00127 0.00132 -0.49486 17 2S -0.00013 0.00016 -0.00051 -0.00029 -0.02456 18 2PX 0.00004 0.00010 0.00011 -0.00009 0.00011 19 2PY 0.00002 0.00002 -0.00014 -0.00022 -0.00016 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00337 -0.00058 0.01316 0.00288 0.00494 22 3PX 0.00166 -0.00074 0.00427 0.00059 -0.00058 23 3PY 0.00169 -0.00097 0.00618 0.00225 0.00064 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00009 -0.00003 -0.00027 -0.00021 0.00475 26 4YY 0.00003 -0.00003 -0.00028 -0.00025 0.00483 27 4ZZ -0.00001 0.00006 -0.00023 -0.00023 0.00485 28 4XY -0.00003 0.00000 0.00018 0.00015 -0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 0.00002 -0.00126 0.00134 -0.49483 32 2S 0.00015 0.00014 0.00050 -0.00030 -0.02456 33 2PX 0.00003 -0.00010 0.00011 0.00009 -0.00011 34 2PY -0.00001 0.00002 0.00014 -0.00022 -0.00016 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00341 -0.00022 -0.01313 0.00301 0.00493 37 3PX 0.00173 0.00056 0.00427 -0.00063 0.00058 38 3PY -0.00178 -0.00078 -0.00616 0.00232 0.00063 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00009 -0.00002 0.00027 -0.00021 0.00475 41 4YY -0.00003 -0.00002 0.00028 -0.00025 0.00483 42 4ZZ 0.00002 0.00006 0.00023 -0.00024 0.00485 43 4XY -0.00003 0.00000 0.00018 -0.00015 0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00007 -0.00002 -0.69863 0.70570 -0.00001 47 2S 0.00008 0.00025 -0.03514 0.03490 0.00000 48 2PX 0.00005 0.00002 -0.00038 0.00047 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 -0.00027 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00069 -0.00174 0.01323 -0.00773 0.00001 52 3PX -0.00560 -0.00342 -0.01101 0.00556 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00159 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00079 -0.00061 0.00560 -0.00586 0.00000 56 4YY -0.00005 -0.00005 0.00643 -0.00655 0.00000 57 4ZZ -0.00015 -0.00004 0.00644 -0.00675 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00010 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00001 0.00002 -0.00126 0.00134 0.49767 62 2S 0.00015 0.00014 0.00050 -0.00030 0.02470 63 2PX 0.00003 -0.00010 0.00011 0.00009 0.00011 64 2PY 0.00001 -0.00002 -0.00014 0.00022 -0.00016 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00341 -0.00022 -0.01313 0.00301 -0.00496 67 3PX 0.00173 0.00056 0.00427 -0.00063 -0.00058 68 3PY 0.00178 0.00078 0.00616 -0.00232 0.00064 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00009 -0.00002 0.00027 -0.00021 -0.00478 71 4YY -0.00003 -0.00002 0.00028 -0.00025 -0.00486 72 4ZZ 0.00002 0.00006 0.00023 -0.00024 -0.00488 73 4XY 0.00003 0.00000 -0.00018 0.00015 0.00003 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00001 0.00002 0.00127 0.00132 0.49767 77 2S -0.00013 0.00016 -0.00051 -0.00029 0.02470 78 2PX 0.00004 0.00010 0.00011 -0.00009 -0.00011 79 2PY -0.00002 -0.00002 0.00014 0.00022 -0.00016 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00337 -0.00058 0.01316 0.00288 -0.00496 82 3PX 0.00166 -0.00074 0.00427 0.00059 0.00058 83 3PY -0.00169 0.00097 -0.00618 -0.00225 0.00064 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00009 -0.00003 -0.00027 -0.00021 -0.00478 86 4YY 0.00003 -0.00003 -0.00028 -0.00025 -0.00486 87 4ZZ -0.00001 0.00006 -0.00023 -0.00023 -0.00488 88 4XY 0.00003 0.00000 -0.00018 -0.00015 -0.00003 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00007 -0.00005 0.00018 0.00006 0.00019 92 2S 0.00062 -0.00054 0.00169 0.00081 -0.00081 93 8 H 1S -0.00008 -0.00004 -0.00018 0.00006 0.00019 94 2S -0.00067 -0.00047 -0.00168 0.00082 -0.00081 95 9 H 1S -0.00008 -0.00004 -0.00018 0.00006 -0.00019 96 2S -0.00067 -0.00047 -0.00168 0.00082 0.00082 97 10 H 1S 0.00007 -0.00005 0.00018 0.00006 -0.00019 98 2S 0.00062 -0.00054 0.00169 0.00081 0.00082 99 11 O 1S 0.73820 0.66367 -0.00009 0.00000 0.00000 100 2S 0.01871 0.01699 -0.00109 0.00068 0.00000 101 2PX -0.00085 -0.00076 -0.00003 0.00002 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.01294 0.01040 0.00778 -0.00469 0.00000 105 3PX -0.00183 -0.00136 -0.00255 0.00199 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 -0.00011 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX -0.00582 -0.00516 -0.00016 -0.00005 0.00000 109 4YY -0.00630 -0.00554 -0.00072 0.00044 0.00000 110 4ZZ -0.00629 -0.00554 -0.00078 0.00054 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 O 1S -0.66362 0.73824 0.00009 0.00000 0.00000 115 2S -0.01680 0.01888 0.00110 0.00067 0.00000 116 2PX -0.00076 0.00085 -0.00003 -0.00002 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S -0.01176 0.01172 -0.00782 -0.00461 0.00000 120 3PX -0.00167 0.00154 -0.00257 -0.00196 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 -0.00011 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00524 -0.00574 0.00016 -0.00005 0.00000 124 4YY 0.00568 -0.00617 0.00072 0.00044 0.00000 125 4ZZ 0.00566 -0.00617 0.00079 0.00053 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00002 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.23131 -10.23049 -10.23049 -1.06037 -1.05841 1 1 C 1S -0.00223 0.00225 0.00016 -0.08678 -0.08491 2 2S -0.00050 0.00067 0.00005 0.16747 0.16176 3 2PX -0.00015 0.00014 0.00001 -0.11942 -0.12716 4 2PY 0.00000 0.00002 -0.00021 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 6 3S 0.00393 -0.01062 -0.00076 0.05704 0.05238 7 3PX 0.00171 -0.00498 -0.00036 0.04661 0.06238 8 3PY 0.00000 -0.00024 0.00339 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00023 0.00026 0.00002 0.01532 0.01393 11 4YY -0.00047 0.00051 0.00004 -0.01282 -0.01350 12 4ZZ -0.00018 0.00024 0.00002 -0.01409 -0.01432 13 4XY 0.00000 0.00001 -0.00017 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.49767 -0.45967 -0.53084 -0.01812 -0.01144 17 2S 0.02457 -0.02363 -0.02702 0.03630 0.02178 18 2PX -0.00011 -0.00030 -0.00029 -0.00841 -0.01853 19 2PY 0.00006 -0.00016 -0.00022 0.01774 0.01293 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00513 0.01619 0.01225 0.01105 -0.03509 22 3PX 0.00045 0.00405 0.00126 -0.01359 -0.02999 23 3PY -0.00065 0.00458 0.00268 -0.01188 -0.01084 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00474 0.00404 0.00470 0.00242 0.00162 26 4YY -0.00484 0.00422 0.00494 0.00250 0.00268 27 4ZZ -0.00494 0.00428 0.00503 -0.00146 -0.00133 28 4XY 0.00001 0.00001 0.00000 -0.00320 -0.00395 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.49764 0.45970 0.53087 -0.01812 0.01144 32 2S 0.02457 0.02363 0.02702 0.03630 -0.02178 33 2PX 0.00011 -0.00030 -0.00029 0.00841 -0.01853 34 2PY 0.00006 0.00016 0.00022 0.01775 -0.01293 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00513 -0.01619 -0.01225 0.01105 0.03509 37 3PX -0.00045 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0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 -0.00036 -0.00601 124 4YY 0.00000 0.00000 0.00000 -0.00038 -0.00657 125 4ZZ 0.00000 0.00000 0.00000 -0.00047 -0.00327 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 2PX 0.60985 117 2PY 0.00000 0.84295 118 2PZ 0.00000 0.00000 0.53347 119 3S 0.00000 0.00000 0.00000 0.75534 120 3PX 0.16367 0.00000 0.00000 0.00000 0.17652 121 3PY 0.00000 0.29211 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.17360 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 -0.01588 0.00000 124 4YY 0.00000 0.00000 0.00000 -0.00902 0.00000 125 4ZZ 0.00000 0.00000 0.00000 -0.00380 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 3PY 0.40445 122 3PZ 0.00000 0.22627 123 4XX 0.00000 0.00000 0.00312 124 4YY 0.00000 0.00000 -0.00006 0.00059 125 4ZZ 0.00000 0.00000 -0.00010 0.00014 0.00034 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 126 4XY 0.00182 127 4XZ 0.00000 0.00215 128 4YZ 0.00000 0.00000 0.00001 Gross orbital populations: 1 1 1 C 1S 1.99229 2 2S 0.72919 3 2PX 0.74141 4 2PY 0.74940 5 2PZ 0.48906 6 3S 0.39224 7 3PX 0.03326 8 3PY 0.09601 9 3PZ 0.29828 10 4XX 0.01241 11 4YY -0.00325 12 4ZZ -0.02657 13 4XY 0.04181 14 4XZ 0.01548 15 4YZ 0.00467 16 2 C 1S 1.99196 17 2S 0.71579 18 2PX 0.78579 19 2PY 0.73939 20 2PZ 0.53904 21 3S 0.56141 22 3PX 0.17916 23 3PY 0.23423 24 3PZ 0.40489 25 4XX 0.00428 26 4YY 0.00775 27 4ZZ -0.02409 28 4XY 0.01488 29 4XZ 0.00524 30 4YZ 0.00142 31 3 C 1S 1.99196 32 2S 0.71579 33 2PX 0.78579 34 2PY 0.73939 35 2PZ 0.53904 36 3S 0.56140 37 3PX 0.17916 38 3PY 0.23423 39 3PZ 0.40489 40 4XX 0.00428 41 4YY 0.00775 42 4ZZ -0.02409 43 4XY 0.01488 44 4XZ 0.00524 45 4YZ 0.00142 46 4 C 1S 1.99229 47 2S 0.72919 48 2PX 0.74141 49 2PY 0.74940 50 2PZ 0.48906 51 3S 0.39224 52 3PX 0.03326 53 3PY 0.09601 54 3PZ 0.29828 55 4XX 0.01241 56 4YY -0.00325 57 4ZZ -0.02657 58 4XY 0.04181 59 4XZ 0.01548 60 4YZ 0.00467 61 5 C 1S 1.99196 62 2S 0.71579 63 2PX 0.78579 64 2PY 0.73939 65 2PZ 0.53904 66 3S 0.56140 67 3PX 0.17916 68 3PY 0.23423 69 3PZ 0.40489 70 4XX 0.00428 71 4YY 0.00775 72 4ZZ -0.02409 73 4XY 0.01488 74 4XZ 0.00524 75 4YZ 0.00142 76 6 C 1S 1.99196 77 2S 0.71579 78 2PX 0.78579 79 2PY 0.73939 80 2PZ 0.53904 81 3S 0.56141 82 3PX 0.17916 83 3PY 0.23423 84 3PZ 0.40489 85 4XX 0.00428 86 4YY 0.00775 87 4ZZ -0.02409 88 4XY 0.01488 89 4XZ 0.00524 90 4YZ 0.00142 91 7 H 1S 0.52623 92 2S 0.30246 93 8 H 1S 0.52623 94 2S 0.30246 95 9 H 1S 0.52623 96 2S 0.30246 97 10 H 1S 0.52623 98 2S 0.30246 99 11 O 1S 1.99247 100 2S 0.91199 101 2PX 0.92808 102 2PY 1.15581 103 2PZ 0.76763 104 3S 1.05708 105 3PX 0.43981 106 3PY 0.69534 107 3PZ 0.51306 108 4XX 0.00018 109 4YY -0.01595 110 4ZZ -0.00845 111 4XY 0.00697 112 4XZ 0.01061 113 4YZ 0.00005 114 12 O 1S 1.99247 115 2S 0.91199 116 2PX 0.92808 117 2PY 1.15581 118 2PZ 0.76763 119 3S 1.05708 120 3PX 0.43981 121 3PY 0.69534 122 3PZ 0.51306 123 4XX 0.00018 124 4YY -0.01595 125 4ZZ -0.00845 126 4XY 0.00697 127 4XZ 0.01061 128 4YZ 0.00005 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.414930 0.369464 -0.007930 -0.025064 -0.007930 0.369464 2 C 0.369464 5.229350 0.419041 -0.007930 -0.000206 -0.108872 3 C -0.007930 0.419041 5.229350 0.369464 -0.108872 -0.000206 4 C -0.025064 -0.007930 0.369464 4.414929 0.369464 -0.007930 5 C -0.007930 -0.000206 -0.108872 0.369464 5.229351 0.419041 6 C 0.369464 -0.108872 -0.000206 -0.007930 0.419041 5.229351 7 H -0.031704 0.346124 -0.032155 0.003011 -0.000611 0.006169 8 H 0.003011 -0.032155 0.346124 -0.031705 0.006169 -0.000611 9 H 0.003011 -0.000611 0.006169 -0.031704 0.346124 -0.032155 10 H -0.031704 0.006169 -0.000611 0.003011 -0.032155 0.346124 11 O -0.000053 0.005852 -0.065105 0.510202 -0.065105 0.005852 12 O 0.510202 -0.065105 0.005852 -0.000053 0.005852 -0.065105 7 8 9 10 11 12 1 C -0.031704 0.003011 0.003011 -0.031704 -0.000053 0.510202 2 C 0.346124 -0.032155 -0.000611 0.006169 0.005852 -0.065105 3 C -0.032155 0.346124 0.006169 -0.000611 -0.065105 0.005852 4 C 0.003011 -0.031705 -0.031704 0.003011 0.510202 -0.000053 5 C -0.000611 0.006169 0.346124 -0.032155 -0.065105 0.005852 6 C 0.006169 -0.000611 -0.032155 0.346124 0.005852 -0.065105 7 H 0.542865 -0.006092 0.000015 -0.000124 -0.000064 0.001259 8 H -0.006092 0.542865 -0.000124 0.000015 0.001259 -0.000064 9 H 0.000015 -0.000124 0.542865 -0.006092 0.001259 -0.000064 10 H -0.000124 0.000015 -0.006092 0.542865 -0.000064 0.001259 11 O -0.000064 0.001259 0.001259 -0.000064 8.060647 0.000000 12 O 0.001259 -0.000064 -0.000064 0.001259 0.000000 8.060646 Mulliken charges: 1 1 C 0.434304 2 C -0.161121 3 C -0.161122 4 C 0.434305 5 C -0.161122 6 C -0.161121 7 H 0.171308 8 H 0.171308 9 H 0.171308 10 H 0.171308 11 O -0.454678 12 O -0.454677 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.434304 2 C 0.010187 3 C 0.010186 4 C 0.434305 5 C 0.010186 6 C 0.010187 11 O -0.454678 12 O -0.454677 APT charges: 1 1 C 0.743128 2 C -0.098126 3 C -0.098127 4 C 0.743129 5 C -0.098126 6 C -0.098126 7 H 0.043157 8 H 0.043157 9 H 0.043157 10 H 0.043157 11 O -0.633191 12 O -0.633190 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.743128 2 C -0.054969 3 C -0.054970 4 C 0.743129 5 C -0.054969 6 C -0.054969 11 O -0.633191 12 O -0.633190 Electronic spatial extent (au): = 869.7511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5254 YY= -37.0758 ZZ= -44.4646 XY= 0.0000 XZ= -0.0007 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.1701 YY= 10.2795 ZZ= 2.8906 XY= 0.0000 XZ= -0.0007 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0006 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0005 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -876.5438 YYYY= -274.8784 ZZZZ= -41.1632 XXXY= 0.0000 XXXZ= -0.0015 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0014 ZZZY= -0.0001 XXYY= -156.1300 XXZZ= -119.7944 YYZZ= -64.1677 XXYZ= 0.0000 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 3.219780385504D+02 E-N=-1.533466317840D+03 KE= 3.780048548671D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.164783 29.025816 2 O -19.164781 29.027471 3 O -10.299119 15.887185 4 O -10.299109 15.884733 5 O -10.231314 15.872408 6 O -10.231306 15.872230 7 O -10.230491 15.887630 8 O -10.230491 15.886013 9 O -1.060375 2.618319 10 O -1.058411 2.661782 11 O -0.861140 1.611197 12 O -0.793776 1.636823 13 O -0.708158 1.873769 14 O -0.642152 1.415708 15 O -0.607157 1.536706 16 O -0.513844 1.472187 17 O -0.507851 1.757251 18 O -0.487523 1.673150 19 O -0.465683 1.202696 20 O -0.442975 1.288045 21 O -0.439286 2.115525 22 O -0.420412 2.059509 23 O -0.409620 1.685546 24 O -0.402297 1.542627 25 O -0.305508 1.704528 26 O -0.304167 1.125996 27 O -0.278821 2.409440 28 O -0.270557 2.268137 29 V -0.129908 1.835475 30 V -0.026481 1.346538 31 V 0.011816 1.981494 32 V 0.088774 1.013529 33 V 0.115313 0.990789 34 V 0.133857 1.961764 35 V 0.143667 1.159387 36 V 0.174734 2.098384 37 V 0.176807 1.209264 38 V 0.237411 1.603002 39 V 0.268224 1.645295 40 V 0.276578 1.908318 41 V 0.342468 2.395114 42 V 0.348609 2.294761 43 V 0.453677 2.586182 44 V 0.461666 2.153285 45 V 0.476224 1.992219 46 V 0.488706 1.643910 47 V 0.498829 2.054069 48 V 0.523877 2.080063 49 V 0.556044 2.010617 50 V 0.575043 2.143697 51 V 0.601682 1.861753 52 V 0.630770 2.235664 53 V 0.633151 2.071030 54 V 0.640149 3.038710 55 V 0.649114 3.332901 56 V 0.676410 2.630857 57 V 0.730631 2.126775 58 V 0.755778 2.428362 59 V 0.778038 2.344534 60 V 0.823841 2.833586 61 V 0.826974 2.804005 62 V 0.842386 2.508679 63 V 0.867904 2.459599 64 V 0.874845 2.509641 65 V 0.903869 2.371211 66 V 0.947490 2.466889 67 V 0.956751 2.147765 68 V 0.971862 3.489068 69 V 1.004666 3.442127 70 V 1.017291 2.622197 71 V 1.041566 2.926573 72 V 1.090321 3.123947 73 V 1.112317 2.406372 74 V 1.187620 2.267633 75 V 1.201125 2.373851 76 V 1.241475 2.455963 77 V 1.265994 2.778239 78 V 1.369965 2.533865 79 V 1.408561 2.580994 80 V 1.413237 2.649216 81 V 1.415112 2.651184 82 V 1.418567 2.650775 83 V 1.456689 2.682711 84 V 1.505633 2.668076 85 V 1.647278 3.230100 86 V 1.678697 2.946148 87 V 1.748295 2.801369 88 V 1.783557 3.148980 89 V 1.797824 2.947040 90 V 1.802632 2.859766 91 V 1.826706 3.456042 92 V 1.864033 3.126700 93 V 1.882346 3.104535 94 V 1.886104 3.126040 95 V 1.904793 3.135922 96 V 1.916922 3.398453 97 V 2.021093 4.098562 98 V 2.032701 3.753488 99 V 2.040522 3.421112 100 V 2.046833 3.297441 101 V 2.092390 3.552994 102 V 2.127071 3.361630 103 V 2.215420 3.482037 104 V 2.248852 3.742501 105 V 2.302940 3.850546 106 V 2.314514 3.608118 107 V 2.472721 4.164314 108 V 2.558767 3.816585 109 V 2.566917 3.882112 110 V 2.593171 4.175370 111 V 2.593501 3.860497 112 V 2.612786 4.600704 113 V 2.667171 4.509748 114 V 2.744351 4.559842 115 V 2.804308 4.507969 116 V 2.940075 5.087652 117 V 2.945680 4.477982 118 V 2.999843 5.015366 119 V 3.163897 4.915890 120 V 3.282068 5.226128 121 V 3.912675 10.118121 122 V 3.918162 10.276289 123 V 4.071862 10.453594 124 V 4.095935 10.178341 125 V 4.276757 10.144646 126 V 4.345849 10.935710 127 V 4.436451 10.713956 128 V 4.751136 11.168829 Total kinetic energy from orbitals= 3.780048548671D+02 Exact polarizability: 103.959 0.000 60.159 0.000 0.000 24.677 Approx polarizability: 240.577 0.000 79.648 0.003 0.000 37.973 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 --- -9.6863 -8.3073 -6.6706 -0.0001 0.0010 0.0012 Low frequencies --- 97.8514 241.6205 339.2551 Diagonal vibrational polarizability: 3.5529829 6.5891211 39.2776748 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 -- 97.8514 241.6205 339.2551 Red. masses -- 9.2479 5.2745 3.4358 Frc consts -- 0.0522 0.1814 0.2330 IR Inten -- 13.0379 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.18 0.00 0.00 0.00 2 6 0.00 0.00 0.25 0.00 0.00 -0.24 0.00 0.00 0.23 3 6 0.00 0.00 0.25 0.00 0.00 0.24 0.00 0.00 -0.23 4 6 0.00 0.00 0.01 0.00 0.00 0.18 0.00 0.00 0.00 5 6 0.00 0.00 0.25 0.00 0.00 0.24 0.00 0.00 0.23 6 6 0.00 0.00 0.25 0.00 0.00 -0.24 0.00 0.00 -0.23 7 1 0.00 0.00 0.31 0.00 0.00 -0.40 0.00 0.00 0.44 8 1 0.00 0.00 0.31 0.00 0.00 0.40 0.00 0.00 -0.44 9 1 0.00 0.00 0.31 0.00 0.00 0.40 0.00 0.00 0.44 10 1 0.00 0.00 0.31 0.00 0.00 -0.40 0.00 0.00 -0.44 11 8 0.00 0.00 -0.43 0.00 0.00 -0.19 0.00 0.00 0.00 12 8 0.00 0.00 -0.43 0.00 0.00 0.19 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 411.7177 453.6682 454.9428 Red. masses -- 10.6845 4.9633 11.2122 Frc consts -- 1.0671 0.6019 1.3673 IR Inten -- 25.6696 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 0.22 0.00 -0.39 0.00 0.00 2 6 0.03 0.24 0.00 0.03 0.20 0.00 -0.03 0.18 0.00 3 6 -0.03 0.24 0.00 0.03 -0.20 0.00 0.03 0.18 0.00 4 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.39 0.00 0.00 5 6 0.03 0.24 0.00 -0.03 -0.20 0.00 0.03 -0.18 0.00 6 6 -0.03 0.24 0.00 -0.03 0.20 0.00 -0.03 -0.18 0.00 7 1 0.00 0.27 0.00 -0.20 0.35 0.00 0.22 0.01 0.00 8 1 0.00 0.27 0.00 -0.20 -0.35 0.00 -0.22 0.01 0.00 9 1 0.00 0.27 0.00 0.20 -0.35 0.00 -0.22 -0.01 0.00 10 1 0.00 0.27 0.00 0.20 0.35 0.00 0.22 -0.01 0.00 11 8 0.00 -0.48 0.00 0.00 0.19 0.00 0.42 0.00 0.00 12 8 0.00 -0.48 0.00 0.00 -0.19 0.00 -0.42 0.00 0.00 7 8 9 A A A Frequencies -- 515.5347 602.0482 755.8822 Red. masses -- 1.9662 6.6525 3.9113 Frc consts -- 0.3079 1.4207 1.3167 IR Inten -- 1.7249 0.0000 0.6080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 0.00 0.07 0.00 -0.16 0.00 0.00 2 6 0.00 0.00 -0.02 0.31 0.07 0.00 0.17 -0.04 0.00 3 6 0.00 0.00 -0.02 0.31 -0.07 0.00 0.17 0.04 0.00 4 6 0.00 0.00 0.20 0.00 -0.07 0.00 -0.16 0.00 0.00 5 6 0.00 0.00 -0.02 -0.31 -0.07 0.00 0.17 -0.04 0.00 6 6 0.00 0.00 -0.02 -0.31 0.07 0.00 0.17 0.04 0.00 7 1 0.00 0.00 -0.48 0.36 0.03 0.00 0.39 -0.19 0.00 8 1 0.00 0.00 -0.48 0.36 -0.03 0.00 0.39 0.19 0.00 9 1 0.00 0.00 -0.48 -0.36 -0.03 0.00 0.39 -0.19 0.00 10 1 0.00 0.00 -0.48 -0.36 0.03 0.00 0.39 0.19 0.00 11 8 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.19 0.00 0.00 12 8 0.00 0.00 -0.06 0.00 0.20 0.00 -0.19 0.00 0.00 10 11 12 A A A Frequencies -- 762.2045 776.6004 797.8235 Red. masses -- 1.2324 7.3277 7.0208 Frc consts -- 0.4218 2.6038 2.6330 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.45 2 6 0.00 0.00 -0.07 0.04 0.35 0.00 0.00 0.00 -0.18 3 6 0.00 0.00 -0.07 -0.04 0.35 0.00 0.00 0.00 0.18 4 6 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 -0.45 5 6 0.00 0.00 0.07 -0.04 -0.35 0.00 0.00 0.00 0.18 6 6 0.00 0.00 0.07 0.04 -0.35 0.00 0.00 0.00 -0.18 7 1 0.00 0.00 0.49 0.14 0.30 0.00 0.00 0.00 -0.34 8 1 0.00 0.00 0.49 -0.14 0.30 0.00 0.00 0.00 0.34 9 1 0.00 0.00 -0.49 -0.14 -0.30 0.00 0.00 0.00 0.34 10 1 0.00 0.00 -0.49 0.14 -0.30 0.00 0.00 0.00 -0.34 11 8 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.09 12 8 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.00 -0.09 13 14 15 A A A Frequencies -- 906.8347 950.4081 1015.7262 Red. masses -- 2.0259 3.7295 1.2747 Frc consts -- 0.9816 1.9848 0.7748 IR Inten -- 75.1325 18.4264 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 -0.02 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.10 0.07 0.23 0.00 0.00 0.00 -0.08 3 6 0.00 0.00 -0.10 0.07 -0.23 0.00 0.00 0.00 0.08 4 6 0.00 0.00 0.16 -0.02 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.10 0.07 0.23 0.00 0.00 0.00 -0.08 6 6 0.00 0.00 -0.10 0.07 -0.23 0.00 0.00 0.00 0.08 7 1 0.00 0.00 0.48 -0.18 0.40 0.00 0.00 0.00 0.49 8 1 0.00 0.00 0.48 -0.18 -0.40 0.00 0.00 0.00 -0.49 9 1 0.00 0.00 0.48 -0.18 0.40 0.00 0.00 0.00 0.49 10 1 0.00 0.00 0.48 -0.18 -0.40 0.00 0.00 0.00 -0.49 11 8 0.00 0.00 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1026.9642 1089.5781 1174.7807 Red. masses -- 1.2460 1.4390 1.0718 Frc consts -- 0.7742 1.0065 0.8715 IR Inten -- 0.0000 48.4323 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.07 0.03 0.06 0.00 -0.03 0.01 0.00 3 6 0.00 0.00 -0.07 -0.03 0.06 0.00 0.03 0.01 0.00 4 6 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.07 0.03 0.06 0.00 0.03 -0.01 0.00 6 6 0.00 0.00 0.07 -0.03 0.06 0.00 -0.03 -0.01 0.00 7 1 0.00 0.00 -0.49 0.45 -0.20 0.00 -0.43 0.26 0.00 8 1 0.00 0.00 0.49 -0.45 -0.20 0.00 0.43 0.26 0.00 9 1 0.00 0.00 0.49 0.45 -0.20 0.00 0.43 -0.26 0.00 10 1 0.00 0.00 -0.49 -0.45 -0.20 0.00 -0.43 -0.26 0.00 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 1240.4819 1327.5259 1395.5499 Red. masses -- 2.1374 2.8154 1.5350 Frc consts -- 1.9378 2.9233 1.7614 IR Inten -- 0.0000 81.0502 5.4906 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.21 0.00 0.00 0.26 0.00 0.01 0.00 0.00 2 6 -0.03 -0.05 0.00 0.01 -0.08 0.00 0.06 -0.08 0.00 3 6 -0.03 0.05 0.00 -0.01 -0.08 0.00 0.06 0.08 0.00 4 6 0.00 -0.21 0.00 0.00 0.26 0.00 0.01 0.00 0.00 5 6 0.03 0.05 0.00 0.01 -0.08 0.00 0.06 -0.08 0.00 6 6 0.03 -0.05 0.00 -0.01 -0.08 0.00 0.06 0.08 0.00 7 1 0.36 -0.30 0.00 0.35 -0.30 0.00 -0.43 0.22 0.00 8 1 0.36 0.30 0.00 -0.35 -0.30 0.00 -0.43 -0.22 0.00 9 1 -0.36 0.30 0.00 0.35 -0.30 0.00 -0.43 0.22 0.00 10 1 -0.36 -0.30 0.00 -0.35 -0.30 0.00 -0.43 -0.22 0.00 11 8 0.00 0.03 0.00 0.00 -0.04 0.00 -0.04 0.00 0.00 12 8 0.00 -0.03 0.00 0.00 -0.04 0.00 -0.04 0.00 0.00 22 23 24 A A A Frequencies -- 1406.0450 1659.5062 1693.9957 Red. masses -- 2.3346 7.5784 8.2577 Frc consts -- 2.7193 12.2965 13.9616 IR Inten -- 0.0000 15.9647 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.00 0.01 0.00 0.16 0.00 0.00 2 6 0.06 -0.14 0.00 0.38 -0.05 0.00 0.36 -0.04 0.00 3 6 0.06 0.14 0.00 -0.38 -0.05 0.00 -0.36 -0.04 0.00 4 6 0.00 -0.12 0.00 0.00 0.01 0.00 -0.16 0.00 0.00 5 6 -0.06 0.14 0.00 0.38 -0.05 0.00 -0.36 0.04 0.00 6 6 -0.06 -0.14 0.00 -0.38 -0.05 0.00 0.36 0.04 0.00 7 1 -0.44 0.17 0.00 -0.08 0.31 0.00 -0.07 0.29 0.00 8 1 -0.44 -0.17 0.00 0.08 0.31 0.00 0.07 0.29 0.00 9 1 0.44 -0.17 0.00 -0.08 0.31 0.00 0.07 -0.29 0.00 10 1 0.44 0.17 0.00 0.08 0.31 0.00 -0.07 -0.29 0.00 11 8 0.00 0.01 0.00 0.00 0.02 0.00 0.18 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.02 0.00 -0.18 0.00 0.00 25 26 27 A A A Frequencies -- 1758.0124 1759.3854 3206.0688 Red. masses -- 9.3119 10.9903 1.0874 Frc consts -- 16.9563 20.0439 6.5852 IR Inten -- 0.0000 332.4694 3.4640 Atom AN X Y Z X Y Z X Y Z 1 6 0.46 0.00 0.00 0.53 0.00 0.00 0.00 0.00 0.00 2 6 -0.18 0.02 0.00 -0.05 0.01 0.00 -0.02 -0.04 0.00 3 6 0.18 0.02 0.00 -0.05 -0.01 0.00 -0.02 0.04 0.00 4 6 -0.46 0.00 0.00 0.53 0.00 0.00 0.00 0.00 0.00 5 6 0.18 -0.02 0.00 -0.05 0.01 0.00 -0.02 -0.04 0.00 6 6 -0.18 -0.02 0.00 -0.05 -0.01 0.00 -0.02 0.04 0.00 7 1 0.18 -0.20 0.00 0.17 -0.12 0.00 0.26 0.42 0.00 8 1 -0.18 -0.20 0.00 0.17 0.12 0.00 0.26 -0.42 0.00 9 1 -0.18 0.20 0.00 0.17 -0.12 0.00 0.27 0.42 0.00 10 1 0.18 0.20 0.00 0.17 0.12 0.00 0.27 -0.42 0.00 11 8 0.27 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 0.00 12 8 -0.27 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3206.4605 3222.3983 3224.7718 Red. masses -- 1.0874 1.0986 1.0991 Frc consts -- 6.5868 6.7214 6.7344 IR Inten -- 0.0002 8.6214 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.04 0.00 -0.03 -0.04 0.00 -0.03 -0.04 0.00 3 6 -0.02 0.04 0.00 0.03 -0.04 0.00 0.03 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.04 0.00 -0.03 -0.04 0.00 0.03 0.04 0.00 6 6 0.02 -0.04 0.00 0.03 -0.04 0.00 -0.03 0.04 0.00 7 1 0.27 0.42 0.00 0.27 0.42 0.00 0.27 0.42 0.00 8 1 0.27 -0.42 0.00 -0.27 0.42 0.00 -0.27 0.42 0.00 9 1 -0.26 -0.42 0.00 0.27 0.42 0.00 -0.27 -0.42 0.00 10 1 -0.26 0.42 0.00 -0.27 0.42 0.00 0.27 -0.42 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Molecular mass: 108.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 344.807281093.190351437.99763 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25119 0.07923 0.06023 Rotational constants (GHZ): 5.23406 1.65089 1.25504 Zero-point vibrational energy 224142.2 (Joules/Mol) 53.57126 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 140.79 347.64 488.11 592.37 652.73 (Kelvin) 654.56 741.74 866.21 1087.54 1096.64 1117.35 1147.89 1304.73 1367.42 1461.40 1477.57 1567.66 1690.25 1784.77 1910.01 2007.88 2022.98 2387.66 2437.28 2529.38 2531.36 4612.81 4613.38 4636.31 4639.72 Zero-point correction= 0.085371 (Hartree/Particle) Thermal correction to Energy= 0.091608 Thermal correction to Enthalpy= 0.092552 Thermal correction to Gibbs Free Energy= 0.054846 Sum of electronic and zero-point Energies= -381.366310 Sum of electronic and thermal Energies= -381.360073 Sum of electronic and thermal Enthalpies= -381.359129 Sum of electronic and thermal Free Energies= -381.396835 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 57.485 23.273 79.359 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.948 Rotational 0.889 2.981 27.785 Vibrational 55.707 17.311 11.626 Vibration 1 0.603 1.951 3.497 Vibration 2 0.658 1.777 1.791 Vibration 3 0.719 1.597 1.216 Vibration 4 0.776 1.445 0.921 Vibration 5 0.812 1.353 0.785 Vibration 6 0.813 1.350 0.781 Vibration 7 0.871 1.216 0.620 Vibration 8 0.960 1.027 0.446 Q Log10(Q) Ln(Q) Total Bot 0.592528D-25 -25.227291 -58.087984 Total V=0 0.109817D+15 14.040670 32.329838 Vib (Bot) 0.509483D-38 -38.292871 -88.172593 Vib (Bot) 1 0.209820D+01 0.321847 0.741081 Vib (Bot) 2 0.810923D+00 -0.091020 -0.209582 Vib (Bot) 3 0.547589D+00 -0.261545 -0.602230 Vib (Bot) 4 0.429164D+00 -0.367376 -0.845915 Vib (Bot) 5 0.376874D+00 -0.423804 -0.975844 Vib (Bot) 6 0.375426D+00 -0.425475 -0.979693 Vib (Bot) 7 0.314380D+00 -0.502545 -1.157153 Vib (Bot) 8 0.247497D+00 -0.606430 -1.396357 Vib (V=0) 0.944257D+01 0.975090 2.245228 Vib (V=0) 1 0.265695D+01 0.424384 0.977181 Vib (V=0) 2 0.145268D+01 0.162170 0.373409 Vib (V=0) 3 0.124152D+01 0.093954 0.216338 Vib (V=0) 4 0.115892D+01 0.064055 0.147493 Vib (V=0) 5 0.112613D+01 0.051587 0.118784 Vib (V=0) 6 0.112526D+01 0.051251 0.118011 Vib (V=0) 7 0.109062D+01 0.037674 0.086748 Vib (V=0) 8 0.105790D+01 0.024445 0.056288 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441284D+08 7.644718 17.602614 Rotational 0.263549D+06 5.420862 12.481995 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156702 -0.000000384 0.000014707 2 6 -0.000101607 0.000159108 -0.000004354 3 6 0.000102063 0.000158205 0.000014115 4 6 0.000156515 0.000000079 -0.000041444 5 6 0.000102047 -0.000158184 0.000013888 6 6 -0.000101443 -0.000158078 -0.000004102 7 1 0.000150579 -0.000130844 -0.000001941 8 1 -0.000150692 -0.000130836 0.000000828 9 1 -0.000150641 0.000130601 0.000000968 10 1 0.000150335 0.000130337 -0.000002097 11 8 -0.000364705 -0.000000021 0.000013943 12 8 0.000364250 0.000000017 -0.000004510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364705 RMS 0.000131031 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000364703 RMS 0.000099749 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 --- 0.00618 0.00790 0.01629 0.01934 0.02042 Eigenvalues --- 0.02147 0.02302 0.04259 0.04421 0.10005 Eigenvalues --- 0.10365 0.10489 0.11954 0.14524 0.19874 Eigenvalues --- 0.20200 0.20537 0.23388 0.24868 0.28179 Eigenvalues --- 0.31001 0.31176 0.36387 0.36474 0.36561 Eigenvalues --- 0.36590 0.53223 0.60982 0.82726 0.83004 Angle between quadratic step and forces= 36.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033586 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80900 0.00003 0.00000 0.00007 0.00007 2.80907 R2 2.80900 0.00003 0.00000 0.00007 0.00007 2.80907 R3 2.31436 0.00036 0.00000 0.00040 0.00040 2.31475 R4 2.53787 0.00015 0.00000 0.00018 0.00018 2.53805 R5 2.05256 0.00019 0.00000 0.00054 0.00054 2.05310 R6 2.80900 0.00003 0.00000 0.00007 0.00007 2.80907 R7 2.05256 0.00019 0.00000 0.00054 0.00054 2.05310 R8 2.80900 0.00003 0.00000 0.00007 0.00007 2.80907 R9 2.31436 0.00036 0.00000 0.00040 0.00040 2.31475 R10 2.53787 0.00015 0.00000 0.00018 0.00018 2.53805 R11 2.05256 0.00019 0.00000 0.00054 0.00054 2.05310 R12 2.05256 0.00019 0.00000 0.00054 0.00054 2.05310 A1 2.04719 -0.00010 0.00000 -0.00035 -0.00035 2.04684 A2 2.11800 0.00005 0.00000 0.00017 0.00017 2.11817 A3 2.11800 0.00005 0.00000 0.00017 0.00017 2.11817 A4 2.11800 0.00005 0.00000 0.00017 0.00017 2.11817 A5 2.02264 -0.00008 0.00000 -0.00049 -0.00049 2.02215 A6 2.14255 0.00003 0.00000 0.00032 0.00032 2.14286 A7 2.11800 0.00005 0.00000 0.00017 0.00017 2.11817 A8 2.14255 0.00003 0.00000 0.00032 0.00032 2.14286 A9 2.02264 -0.00008 0.00000 -0.00049 -0.00049 2.02215 A10 2.04719 -0.00010 0.00000 -0.00035 -0.00035 2.04684 A11 2.11800 0.00005 0.00000 0.00017 0.00017 2.11817 A12 2.11800 0.00005 0.00000 0.00017 0.00017 2.11817 A13 2.11800 0.00005 0.00000 0.00017 0.00017 2.11817 A14 2.02264 -0.00008 0.00000 -0.00049 -0.00049 2.02215 A15 2.14254 0.00003 0.00000 0.00032 0.00032 2.14286 A16 2.11800 0.00005 0.00000 0.00017 0.00017 2.11817 A17 2.02264 -0.00008 0.00000 -0.00049 -0.00049 2.02215 A18 2.14255 0.00003 0.00000 0.00032 0.00032 2.14286 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 3.14152 0.00000 0.00000 0.00007 0.00007 -3.14159 D4 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D6 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 -3.14152 0.00000 0.00000 -0.00007 -0.00007 3.14159 D8 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D9 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D10 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D11 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 0.00014 -0.00001 0.00000 -0.00014 -0.00014 0.00000 D14 3.14142 0.00001 0.00000 0.00018 0.00018 -3.14159 D15 -3.14149 -0.00001 0.00000 -0.00010 -0.00010 -3.14159 D16 -0.00021 0.00001 0.00000 0.00021 0.00021 0.00000 D17 -0.00014 0.00001 0.00000 0.00014 0.00014 0.00000 D18 3.14149 0.00001 0.00000 0.00010 0.00010 3.14159 D19 -3.14142 -0.00001 0.00000 -0.00018 -0.00018 3.14159 D20 0.00021 -0.00001 0.00000 -0.00021 -0.00021 0.00000 D21 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D22 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D23 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D24 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.000939 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-5.601992D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4865 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4865 -DE/DX = 0.0 ! ! R3 R(1,12) 1.2247 -DE/DX = 0.0004 ! ! R4 R(2,3) 1.343 -DE/DX = 0.0002 ! ! R5 R(2,7) 1.0862 -DE/DX = 0.0002 ! ! R6 R(3,4) 1.4865 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0862 -DE/DX = 0.0002 ! ! R8 R(4,5) 1.4865 -DE/DX = 0.0 ! ! R9 R(4,11) 1.2247 -DE/DX = 0.0004 ! ! R10 R(5,6) 1.343 -DE/DX = 0.0002 ! ! R11 R(5,9) 1.0862 -DE/DX = 0.0002 ! ! R12 R(6,10) 1.0862 -DE/DX = 0.0002 ! ! A1 A(2,1,6) 117.2953 -DE/DX = -0.0001 ! ! A2 A(2,1,12) 121.3523 -DE/DX = 0.0001 ! ! A3 A(6,1,12) 121.3524 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 121.3523 -DE/DX = 0.0001 ! ! A5 A(1,2,7) 115.8888 -DE/DX = -0.0001 ! ! A6 A(3,2,7) 122.7589 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3524 -DE/DX = 0.0001 ! ! A8 A(2,3,8) 122.7588 -DE/DX = 0.0 ! ! A9 A(4,3,8) 115.8888 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 117.2953 -DE/DX = -0.0001 ! ! A11 A(3,4,11) 121.3523 -DE/DX = 0.0001 ! ! A12 A(5,4,11) 121.3523 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 121.3523 -DE/DX = 0.0001 ! ! A14 A(4,5,9) 115.8889 -DE/DX = -0.0001 ! ! A15 A(6,5,9) 122.7588 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.3524 -DE/DX = 0.0001 ! ! A17 A(1,6,10) 115.8888 -DE/DX = -0.0001 ! ! A18 A(5,6,10) 122.7588 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0007 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -180.0008 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -180.004 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) -0.0055 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0007 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0007 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 180.004 -DE/DX = 0.0 ! ! D8 D(12,1,6,10) 0.0054 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0044 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 179.9978 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 179.9972 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -0.0006 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0078 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -180.0102 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) -179.9943 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) -0.0122 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0078 -DE/DX = 0.0 ! ! D18 D(3,4,5,9) 179.9941 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0102 -DE/DX = 0.0 ! ! D20 D(11,4,5,9) 0.0121 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0044 -DE/DX = 0.0 ! ! D22 D(4,5,6,10) -179.997 -DE/DX = 0.0 ! ! D23 D(9,5,6,1) -179.9977 -DE/DX = 0.0 ! ! 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IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 2 minutes 29.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 16:48:34 2016.