Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1436. 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 23-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ylc17\Y2\Labs\T3complab\Vanadium carbonyl\V(CO) 6-31G opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseu do=read ---------------------------------------------------------------------- 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=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=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=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- VCO6 anion ---------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 V 0. 0. 0. C 0. 0. 1.9538 C 0. 1.9538 0. C 1.9538 0. 0. C 0. -1.9538 0. C -1.9538 0. 0. C 0. 0. -1.9538 O 3.1198 0. 0. O 0. 3.1198 0. O -3.1198 0. 0. O 0. -3.1198 0. O 0. 0. 3.1198 O 0. 0. -3.1198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9538 estimate D2E/DX2 ! ! R2 R(1,3) 1.9538 estimate D2E/DX2 ! ! R3 R(1,4) 1.9538 estimate D2E/DX2 ! ! R4 R(1,5) 1.9538 estimate D2E/DX2 ! ! R5 R(1,6) 1.9538 estimate D2E/DX2 ! ! R6 R(1,7) 1.9538 estimate D2E/DX2 ! ! R7 R(2,12) 1.166 estimate D2E/DX2 ! ! R8 R(3,9) 1.166 estimate D2E/DX2 ! ! R9 R(4,8) 1.166 estimate D2E/DX2 ! ! R10 R(5,11) 1.166 estimate D2E/DX2 ! ! R11 R(6,10) 1.166 estimate D2E/DX2 ! ! R12 R(7,13) 1.166 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,6) 90.0 estimate D2E/DX2 ! ! A7 A(3,1,7) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A9 A(4,1,7) 90.0 estimate D2E/DX2 ! ! A10 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A11 A(5,1,7) 90.0 estimate D2E/DX2 ! ! A12 A(6,1,7) 90.0 estimate D2E/DX2 ! ! A13 L(2,1,7,3,-1) 180.0 estimate D2E/DX2 ! ! A14 L(3,1,5,2,-1) 180.0 estimate D2E/DX2 ! ! A15 L(4,1,6,2,-1) 180.0 estimate D2E/DX2 ! ! A16 L(1,2,12,8,-1) 180.0 estimate D2E/DX2 ! ! A17 L(1,3,9,8,-1) 180.0 estimate D2E/DX2 ! ! A18 L(1,4,8,9,-1) 180.0 estimate D2E/DX2 ! ! A19 L(1,5,11,8,-1) 180.0 estimate D2E/DX2 ! ! A20 L(1,6,10,9,-1) 180.0 estimate D2E/DX2 ! ! A21 L(1,7,13,8,-1) 180.0 estimate D2E/DX2 ! ! A22 L(2,1,7,3,-2) 180.0 estimate D2E/DX2 ! ! A23 L(3,1,5,2,-2) 180.0 estimate D2E/DX2 ! ! A24 L(4,1,6,2,-2) 180.0 estimate D2E/DX2 ! ! A25 L(1,2,12,8,-2) 180.0 estimate D2E/DX2 ! ! A26 L(1,3,9,8,-2) 180.0 estimate D2E/DX2 ! ! A27 L(1,4,8,9,-2) 180.0 estimate D2E/DX2 ! ! A28 L(1,5,11,8,-2) 180.0 estimate D2E/DX2 ! ! A29 L(1,6,10,9,-2) 180.0 estimate D2E/DX2 ! ! A30 L(1,7,13,8,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -90.0 estimate D2E/DX2 ! ! D2 D(2,1,6,3) 90.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -90.0 estimate D2E/DX2 ! ! D4 D(2,1,6,5) -90.0 estimate D2E/DX2 ! ! D5 D(3,1,7,4) 90.0 estimate D2E/DX2 ! ! D6 D(3,1,7,6) -90.0 estimate D2E/DX2 ! ! D7 D(4,1,7,5) 90.0 estimate D2E/DX2 ! ! D8 D(5,1,7,6) 90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 60 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.953795 3 6 0 0.000000 1.953795 0.000000 4 6 0 1.953795 0.000000 0.000000 5 6 0 0.000000 -1.953795 0.000000 6 6 0 -1.953795 0.000000 0.000000 7 6 0 0.000000 0.000000 -1.953795 8 8 0 3.119796 0.000000 0.000000 9 8 0 0.000000 3.119796 0.000000 10 8 0 -3.119796 0.000000 0.000000 11 8 0 0.000000 -3.119796 0.000000 12 8 0 0.000000 0.000000 3.119796 13 8 0 0.000000 0.000000 -3.119796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 V 0.000000 2 C 1.953795 0.000000 3 C 1.953795 2.763083 0.000000 4 C 1.953795 2.763083 2.763083 0.000000 5 C 1.953795 2.763083 3.907590 2.763083 0.000000 6 C 1.953795 2.763083 2.763083 3.907590 2.763083 7 C 1.953795 3.907590 2.763083 2.763083 2.763083 8 O 3.119796 3.681092 3.681092 1.166001 3.681092 9 O 3.119796 3.681092 1.166001 3.681092 5.073591 10 O 3.119796 3.681092 3.681092 5.073591 3.681092 11 O 3.119796 3.681092 5.073591 3.681092 1.166001 12 O 3.119796 1.166001 3.681092 3.681092 3.681092 13 O 3.119796 5.073591 3.681092 3.681092 3.681092 6 7 8 9 10 6 C 0.000000 7 C 2.763083 0.000000 8 O 5.073591 3.681092 0.000000 9 O 3.681092 3.681092 4.412058 0.000000 10 O 1.166001 3.681092 6.239592 4.412058 0.000000 11 O 3.681092 3.681092 4.412058 6.239592 4.412058 12 O 3.681092 5.073591 4.412058 4.412058 4.412058 13 O 3.681092 1.166001 4.412058 4.412058 4.412058 11 12 13 11 O 0.000000 12 O 4.412058 0.000000 13 O 4.412058 6.239592 0.000000 Stoichiometry C6O6V(1-) Framework group OH[O(V),3C4(OC.CO)] Deg. of freedom 2 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.953795 3 6 0 0.000000 1.953795 0.000000 4 6 0 1.953795 0.000000 0.000000 5 6 0 0.000000 -1.953795 0.000000 6 6 0 -1.953795 0.000000 0.000000 7 6 0 0.000000 0.000000 -1.953795 8 8 0 3.119796 0.000000 0.000000 9 8 0 0.000000 3.119796 0.000000 10 8 0 -3.119796 0.000000 0.000000 11 8 0 0.000000 -3.119796 0.000000 12 8 0 0.000000 0.000000 3.119796 13 8 0 0.000000 0.000000 -3.119796 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6270575 0.6270575 0.6270575 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 23 13 D and up 1 296.4487582 -10.00000000 0.00000000 2 53.5015052 -54.89098080 0.00000000 2 13.3204510 -9.70105860 0.00000000 S - D 0 93.2193654 3.00000000 0.00000000 1 71.1029567 22.53456890 0.00000000 2 33.8766993 216.56340090 0.00000000 2 6.8691200 252.68225380 0.00000000 2 6.4804722 -176.26716540 0.00000000 P - D 0 52.0953977 5.00000000 0.00000000 1 65.6778411 5.70035550 0.00000000 2 27.4703764 182.90542740 0.00000000 2 6.2352020 117.27562260 0.00000000 2 5.8139909 -78.58291340 0.00000000 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 8 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 8 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 3 1.00 0.000000000000 0.1493000000D+01 -0.6092219511D-01 0.5570000000D+00 -0.3977911095D+00 0.9750000000D-01 0.1189133888D+01 S 3 1.00 0.000000000000 0.4590000000D+01 -0.4277302118D+00 0.1493000000D+01 0.7069691196D+00 0.5570000000D+00 0.5895813163D+00 S 1 1.00 0.000000000000 0.3420000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.1376000000D+02 -0.4823120145D-01 0.1712000000D+01 0.6141161185D+00 0.5587000000D+00 0.4838342146D+00 P 1 1.00 0.000000000000 0.5900000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1800000000D-01 0.1000000000D+01 D 4 1.00 0.000000000000 0.2570000000D+02 0.3310329953D-01 0.6530000000D+01 0.1795752975D+00 0.2078000000D+01 0.4373061938D+00 0.6243000000D+00 0.5984859915D+00 D 1 1.00 0.000000000000 0.1542000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 57 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 16 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 31 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 16 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 29 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 388 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 764.7062318583 Hartrees. NAtoms= 13 NActive= 13 NUniq= 3 SFac= 4.00D+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. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1486 LenP2D= 6732. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 2.94D-03 NBF= 49 16 16 16 6 29 29 29 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 49 16 16 16 6 29 29 29 ExpMin= 1.80D-02 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. Initial guess orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T2G) (T2G) (T2G) (EU) (EU) (A2G) (T1G) (T1G) (T1G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (A2U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=185937873. 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. EnCoef did 5 forward-backward iterations SCF Done: E(RB3LYP) = -751.473215574 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0605 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A1G) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (A2U) (EU) (EU) (T2G) (T2G) (T2G) (A2G) (T2U) (T2U) (T2U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (A2U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -19.06465 -19.06465 -19.06458 -19.06458 -19.06458 Alpha occ. eigenvalues -- -19.06455 -10.13694 -10.13694 -10.13690 -10.13690 Alpha occ. eigenvalues -- -10.13690 -10.13686 -2.44531 -1.48672 -1.48672 Alpha occ. eigenvalues -- -1.48672 -0.96540 -0.96453 -0.96453 -0.96453 Alpha occ. eigenvalues -- -0.96425 -0.96425 -0.43386 -0.40233 -0.40233 Alpha occ. eigenvalues -- -0.40233 -0.39997 -0.39997 -0.32192 -0.30116 Alpha occ. eigenvalues -- -0.30116 -0.30116 -0.29820 -0.29820 -0.29820 Alpha occ. eigenvalues -- -0.28549 -0.28549 -0.28549 -0.27963 -0.27963 Alpha occ. eigenvalues -- -0.27963 -0.26107 -0.26107 -0.23068 -0.23068 Alpha occ. eigenvalues -- -0.23068 -0.04994 -0.04994 -0.04994 Alpha virt. eigenvalues -- 0.11592 0.11592 0.11592 0.12446 0.12446 Alpha virt. eigenvalues -- 0.12446 0.13796 0.13796 0.13796 0.16948 Alpha virt. eigenvalues -- 0.18746 0.18746 0.18746 0.19549 0.19549 Alpha virt. eigenvalues -- 0.19549 0.23114 0.23114 0.32601 0.32601 Alpha virt. eigenvalues -- 0.32601 0.46412 0.46412 0.53339 0.57765 Alpha virt. eigenvalues -- 0.57765 0.57765 0.62497 0.62497 0.62497 Alpha virt. eigenvalues -- 0.75176 0.75176 0.75176 0.79127 0.79127 Alpha virt. eigenvalues -- 0.79142 0.79142 0.79142 0.79500 0.82479 Alpha virt. eigenvalues -- 0.82479 0.82479 0.88190 0.88190 0.88190 Alpha virt. eigenvalues -- 0.94254 0.97593 0.97593 0.97647 0.97647 Alpha virt. eigenvalues -- 0.97647 1.01872 1.01872 1.01872 1.06954 Alpha virt. eigenvalues -- 1.09326 1.09326 1.09326 1.12019 1.12019 Alpha virt. eigenvalues -- 1.12019 1.14444 1.14444 1.14444 1.15303 Alpha virt. eigenvalues -- 1.15303 1.26803 1.26803 1.26803 1.27649 Alpha virt. eigenvalues -- 1.27649 1.27649 1.55727 1.55727 1.64487 Alpha virt. eigenvalues -- 1.65158 1.65654 1.65654 1.65669 1.65669 Alpha virt. eigenvalues -- 1.65669 1.66229 1.66705 1.66705 1.66705 Alpha virt. eigenvalues -- 1.68844 1.68844 1.68844 1.69885 1.69885 Alpha virt. eigenvalues -- 1.69885 1.72541 1.72541 1.72541 1.80524 Alpha virt. eigenvalues -- 1.80524 1.92692 1.92692 1.92692 1.93134 Alpha virt. eigenvalues -- 1.93134 1.93134 1.97913 1.97913 2.09013 Alpha virt. eigenvalues -- 2.09516 2.09516 2.10125 2.11361 2.11361 Alpha virt. eigenvalues -- 2.11361 2.13914 2.13914 2.13914 2.22686 Alpha virt. eigenvalues -- 2.22686 2.55004 2.55004 2.55004 2.61392 Alpha virt. eigenvalues -- 2.72951 2.72951 2.72951 2.73670 2.73670 Alpha virt. eigenvalues -- 2.73670 2.75101 2.75101 2.75101 2.80985 Alpha virt. eigenvalues -- 2.80985 2.80985 2.89522 2.89522 3.14525 Alpha virt. eigenvalues -- 3.17019 3.17019 3.17019 3.23465 3.23465 Alpha virt. eigenvalues -- 49.89537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 V 12.225022 0.299875 0.299875 0.299875 0.299875 0.299875 2 C 0.299875 4.756211 0.007223 0.007223 0.007223 0.007223 3 C 0.299875 0.007223 4.756211 0.007223 -0.013274 0.007223 4 C 0.299875 0.007223 0.007223 4.756211 0.007223 -0.013274 5 C 0.299875 0.007223 -0.013274 0.007223 4.756211 0.007223 6 C 0.299875 0.007223 0.007223 -0.013274 0.007223 4.756211 7 C 0.299875 -0.013274 0.007223 0.007223 0.007223 0.007223 8 O -0.014661 -0.001851 -0.001851 0.609432 -0.001851 0.000048 9 O -0.014661 -0.001851 0.609432 -0.001851 0.000048 -0.001851 10 O -0.014661 -0.001851 -0.001851 0.000048 -0.001851 0.609432 11 O -0.014661 -0.001851 0.000048 -0.001851 0.609432 -0.001851 12 O -0.014661 0.609432 -0.001851 -0.001851 -0.001851 -0.001851 13 O -0.014661 0.000048 -0.001851 -0.001851 -0.001851 -0.001851 7 8 9 10 11 12 1 V 0.299875 -0.014661 -0.014661 -0.014661 -0.014661 -0.014661 2 C -0.013274 -0.001851 -0.001851 -0.001851 -0.001851 0.609432 3 C 0.007223 -0.001851 0.609432 -0.001851 0.000048 -0.001851 4 C 0.007223 0.609432 -0.001851 0.000048 -0.001851 -0.001851 5 C 0.007223 -0.001851 0.000048 -0.001851 0.609432 -0.001851 6 C 0.007223 0.000048 -0.001851 0.609432 -0.001851 -0.001851 7 C 4.756211 -0.001851 -0.001851 -0.001851 -0.001851 0.000048 8 O -0.001851 7.749311 0.000028 0.000000 0.000028 0.000028 9 O -0.001851 0.000028 7.749311 0.000028 0.000000 0.000028 10 O -0.001851 0.000000 0.000028 7.749311 0.000028 0.000028 11 O -0.001851 0.000028 0.000000 0.000028 7.749311 0.000028 12 O 0.000048 0.000028 0.000028 0.000028 0.000028 7.749311 13 O 0.609432 0.000028 0.000028 0.000028 0.000028 0.000000 13 1 V -0.014661 2 C 0.000048 3 C -0.001851 4 C -0.001851 5 C -0.001851 6 C -0.001851 7 C 0.609432 8 O 0.000028 9 O 0.000028 10 O 0.000028 11 O 0.000028 12 O 0.000000 13 O 7.749311 Mulliken charges: 1 1 V -0.936311 2 C 0.326222 3 C 0.326222 4 C 0.326222 5 C 0.326222 6 C 0.326222 7 C 0.326222 8 O -0.336837 9 O -0.336837 10 O -0.336837 11 O -0.336837 12 O -0.336837 13 O -0.336837 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 V -0.936311 2 C 0.326222 3 C 0.326222 4 C 0.326222 5 C 0.326222 6 C 0.326222 7 C 0.326222 8 O -0.336837 9 O -0.336837 10 O -0.336837 11 O -0.336837 12 O -0.336837 13 O -0.336837 Electronic spatial extent (au): = 2377.6195 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.9659 YY= -97.9659 ZZ= -97.9659 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1172.2884 YYYY= -1172.2884 ZZZZ= -1172.2884 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -308.7843 XXZZ= -308.7843 YYZZ= -308.7843 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.647062318583D+02 E-N=-3.296175811427D+03 KE= 7.085753603043D+02 Symmetry AG KE= 3.169918196791D+02 Symmetry B1G KE= 1.278869961319D+01 Symmetry B2G KE= 1.278869961319D+01 Symmetry B3G KE= 1.278869961319D+01 Symmetry AU KE= 7.102912075767D-33 Symmetry B1U KE= 1.177391472619D+02 Symmetry B2U KE= 1.177391472619D+02 Symmetry B3U KE= 1.177391472619D+02 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1486 LenP2D= 6732. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 23 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 -0.000044675 3 6 0.000000000 -0.000044675 0.000000000 4 6 -0.000044675 0.000000000 0.000000000 5 6 0.000000000 0.000044675 0.000000000 6 6 0.000044675 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000044675 8 8 -0.000035157 0.000000000 0.000000000 9 8 0.000000000 -0.000035157 0.000000000 10 8 0.000035157 0.000000000 0.000000000 11 8 0.000000000 0.000035157 0.000000000 12 8 0.000000000 0.000000000 -0.000035157 13 8 0.000000000 0.000000000 0.000035157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044675 RMS 0.000022298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079832 RMS 0.000030218 Search for a local minimum. Step number 1 out of a maximum of 60 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 --- 0.04787 0.04787 0.04787 0.04787 0.04787 Eigenvalues --- 0.04787 0.04787 0.04787 0.04787 0.04787 Eigenvalues --- 0.04787 0.04787 0.09646 0.10400 0.10400 Eigenvalues --- 0.11545 0.11642 0.14050 0.14050 0.15856 Eigenvalues --- 0.15856 0.15856 0.15856 0.15856 0.15856 Eigenvalues --- 0.19433 0.22029 1.23946 1.23946 1.23946 Eigenvalues --- 1.23946 1.23946 1.23946 RFO step: Lambda=-2.47141195D-07 EMin= 4.78713848D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.34D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.69214 -0.00008 0.00000 -0.00050 -0.00050 3.69163 R2 3.69214 -0.00008 0.00000 -0.00050 -0.00050 3.69163 R3 3.69214 -0.00008 0.00000 -0.00050 -0.00050 3.69163 R4 3.69214 -0.00008 0.00000 -0.00050 -0.00050 3.69163 R5 3.69214 -0.00008 0.00000 -0.00050 -0.00050 3.69163 R6 3.69214 -0.00008 0.00000 -0.00050 -0.00050 3.69163 R7 2.20342 -0.00004 0.00000 -0.00003 -0.00003 2.20339 R8 2.20342 -0.00004 0.00000 -0.00003 -0.00003 2.20339 R9 2.20342 -0.00004 0.00000 -0.00003 -0.00003 2.20339 R10 2.20342 -0.00004 0.00000 -0.00003 -0.00003 2.20339 R11 2.20342 -0.00004 0.00000 -0.00003 -0.00003 2.20339 R12 2.20342 -0.00004 0.00000 -0.00003 -0.00003 2.20339 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000532 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-1.235706D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9538 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.9538 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.9538 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.9538 -DE/DX = -0.0001 ! ! R5 R(1,6) 1.9538 -DE/DX = -0.0001 ! ! R6 R(1,7) 1.9538 -DE/DX = -0.0001 ! ! R7 R(2,12) 1.166 -DE/DX = 0.0 ! ! R8 R(3,9) 1.166 -DE/DX = 0.0 ! ! R9 R(4,8) 1.166 -DE/DX = 0.0 ! ! R10 R(5,11) 1.166 -DE/DX = 0.0 ! ! R11 R(6,10) 1.166 -DE/DX = 0.0 ! ! R12 R(7,13) 1.166 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A5 A(3,1,4) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A7 A(3,1,7) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A9 A(4,1,7) 90.0 -DE/DX = 0.0 ! ! A10 A(5,1,6) 90.0 -DE/DX = 0.0 ! ! A11 A(5,1,7) 90.0 -DE/DX = 0.0 ! ! A12 A(6,1,7) 90.0 -DE/DX = 0.0 ! ! A13 L(2,1,7,3,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(3,1,5,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(4,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(1,2,12,8,-1) 180.0 -DE/DX = 0.0 ! ! A17 L(1,3,9,8,-1) 180.0 -DE/DX = 0.0 ! ! A18 L(1,4,8,9,-1) 180.0 -DE/DX = 0.0 ! ! A19 L(1,5,11,8,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(1,6,10,9,-1) 180.0 -DE/DX = 0.0 ! ! A21 L(1,7,13,8,-1) 180.0 -DE/DX = 0.0 ! ! A22 L(2,1,7,3,-2) 180.0 -DE/DX = 0.0 ! ! A23 L(3,1,5,2,-2) 180.0 -DE/DX = 0.0 ! ! A24 L(4,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! A25 L(1,2,12,8,-2) 180.0 -DE/DX = 0.0 ! ! A26 L(1,3,9,8,-2) 180.0 -DE/DX = 0.0 ! ! A27 L(1,4,8,9,-2) 180.0 -DE/DX = 0.0 ! ! A28 L(1,5,11,8,-2) 180.0 -DE/DX = 0.0 ! ! A29 L(1,6,10,9,-2) 180.0 -DE/DX = 0.0 ! ! A30 L(1,7,13,8,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) 90.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -90.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,5) -90.0 -DE/DX = 0.0 ! ! D5 D(3,1,7,4) 90.0 -DE/DX = 0.0 ! ! D6 D(3,1,7,6) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,7,5) 90.0 -DE/DX = 0.0 ! ! D8 D(5,1,7,6) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.953795 3 6 0 0.000000 1.953795 0.000000 4 6 0 1.953795 0.000000 0.000000 5 6 0 0.000000 -1.953795 0.000000 6 6 0 -1.953795 0.000000 0.000000 7 6 0 0.000000 0.000000 -1.953795 8 8 0 3.119796 0.000000 0.000000 9 8 0 0.000000 3.119796 0.000000 10 8 0 -3.119796 0.000000 0.000000 11 8 0 0.000000 -3.119796 0.000000 12 8 0 0.000000 0.000000 3.119796 13 8 0 0.000000 0.000000 -3.119796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 V 0.000000 2 C 1.953795 0.000000 3 C 1.953795 2.763083 0.000000 4 C 1.953795 2.763083 2.763083 0.000000 5 C 1.953795 2.763083 3.907590 2.763083 0.000000 6 C 1.953795 2.763083 2.763083 3.907590 2.763083 7 C 1.953795 3.907590 2.763083 2.763083 2.763083 8 O 3.119796 3.681092 3.681092 1.166001 3.681092 9 O 3.119796 3.681092 1.166001 3.681092 5.073591 10 O 3.119796 3.681092 3.681092 5.073591 3.681092 11 O 3.119796 3.681092 5.073591 3.681092 1.166001 12 O 3.119796 1.166001 3.681092 3.681092 3.681092 13 O 3.119796 5.073591 3.681092 3.681092 3.681092 6 7 8 9 10 6 C 0.000000 7 C 2.763083 0.000000 8 O 5.073591 3.681092 0.000000 9 O 3.681092 3.681092 4.412058 0.000000 10 O 1.166001 3.681092 6.239592 4.412058 0.000000 11 O 3.681092 3.681092 4.412058 6.239592 4.412058 12 O 3.681092 5.073591 4.412058 4.412058 4.412058 13 O 3.681092 1.166001 4.412058 4.412058 4.412058 11 12 13 11 O 0.000000 12 O 4.412058 0.000000 13 O 4.412058 6.239592 0.000000 Stoichiometry C6O6V(1-) Framework group OH[O(V),3C4(OC.CO)] Deg. of freedom 2 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.953795 3 6 0 0.000000 1.953795 0.000000 4 6 0 1.953795 0.000000 0.000000 5 6 0 0.000000 -1.953795 0.000000 6 6 0 -1.953795 0.000000 0.000000 7 6 0 0.000000 0.000000 -1.953795 8 8 0 3.119796 0.000000 0.000000 9 8 0 0.000000 3.119796 0.000000 10 8 0 -3.119796 0.000000 0.000000 11 8 0 0.000000 -3.119796 0.000000 12 8 0 0.000000 0.000000 3.119796 13 8 0 0.000000 0.000000 -3.119796 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6270575 0.6270575 0.6270575 1|1| IMPERIAL COLLEGE-SKCH-135-041|FOpt|RB3LYP|Gen|C6O6V1(1-)|YLC17|23 -May-2019|0||# opt b3lyp/gen geom=connectivity gfinput integral=grid=u ltrafine pseudo=read||VCO6 anion||-1,1|V,0.,0.,0.|C,0.,0.,1.953795|C,0 .,1.953795,0.|C,1.953795,0.,0.|C,0.,-1.953795,0.|C,-1.953795,0.,0.|C,0 .,0.,-1.953795|O,3.119796,0.,0.|O,0.,3.119796,0.|O,-3.119796,0.,0.|O,0 .,-3.119796,0.|O,0.,0.,3.119796|O,0.,0.,-3.119796||Version=EM64W-G09Re vD.01|State=1-A1G|HF=-751.4732156|RMSD=3.609e-009|RMSF=2.230e-005|Dipo le=0.,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=OH [O(V1),3C4(O1C1.C1O1)]| |@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 13:23:03 2019.