Entering Gaussian System, Link 0=/usr/software/gaussian16/g16.revA03_sse4_2/g16/g16 Initial command: /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe "/scr/kathy/72729/Gau-16717.inp" -scrdir="/scr/kathy/72729/" Entering Link 1 = /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe PID= 16718. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 30-Aug-2020 ****************************************** %nproc=1 Will use up to 1 processors via shared memory. %mem=7GB %chk=vco6.chk ------------------------------------------------- # opt b3lyp/lanl2dz pop=regular geom=connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 V -0.49996 0.72917 0.00654 C -0.49996 -1.24083 0.00654 O -0.49996 -2.56083 0.00654 C 1.47004 0.72917 0.00654 O 2.79004 0.72917 0.00654 C -0.49996 0.72917 -1.96346 O -0.49996 0.72917 -3.28346 C -0.49996 2.69917 0.00654 O -0.49996 4.01917 0.00654 C -2.46996 0.72917 0.00654 O -3.78996 0.72917 0.00654 C -0.49996 0.72917 1.97654 O -0.49996 0.72917 3.29654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.97 estimate D2E/DX2 ! ! R2 R(1,4) 1.97 estimate D2E/DX2 ! ! R3 R(1,6) 1.97 estimate D2E/DX2 ! ! R4 R(1,8) 1.97 estimate D2E/DX2 ! ! R5 R(1,10) 1.97 estimate D2E/DX2 ! ! R6 R(1,12) 1.97 estimate D2E/DX2 ! ! R7 R(2,3) 1.32 estimate D2E/DX2 ! ! R8 R(4,5) 1.32 estimate D2E/DX2 ! ! R9 R(6,7) 1.32 estimate D2E/DX2 ! ! R10 R(8,9) 1.32 estimate D2E/DX2 ! ! R11 R(10,11) 1.32 estimate D2E/DX2 ! ! R12 R(12,13) 1.32 estimate D2E/DX2 ! ! A1 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,10) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,12) 90.0 estimate D2E/DX2 ! ! A5 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A6 A(4,1,8) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,12) 90.0 estimate D2E/DX2 ! ! A8 A(6,1,8) 90.0 estimate D2E/DX2 ! ! A9 A(6,1,10) 90.0 estimate D2E/DX2 ! ! A10 A(8,1,10) 90.0 estimate D2E/DX2 ! ! A11 A(8,1,12) 90.0 estimate D2E/DX2 ! ! A12 A(10,1,12) 90.0 estimate D2E/DX2 ! ! A13 L(2,1,8,4,-1) 180.0 estimate D2E/DX2 ! ! A14 L(4,1,10,2,-1) 180.0 estimate D2E/DX2 ! ! A15 L(6,1,12,2,-1) 180.0 estimate D2E/DX2 ! ! A16 L(1,2,3,5,-1) 180.0 estimate D2E/DX2 ! ! A17 L(1,4,5,3,-1) 180.0 estimate D2E/DX2 ! ! A18 L(1,6,7,3,-1) 180.0 estimate D2E/DX2 ! ! A19 L(1,8,9,5,-1) 180.0 estimate D2E/DX2 ! ! A20 L(1,10,11,3,-1) 180.0 estimate D2E/DX2 ! ! A21 L(1,12,13,3,-1) 180.0 estimate D2E/DX2 ! ! A22 L(2,1,8,4,-2) 180.0 estimate D2E/DX2 ! ! A23 L(4,1,10,2,-2) 180.0 estimate D2E/DX2 ! ! A24 L(6,1,12,2,-2) 180.0 estimate D2E/DX2 ! ! A25 L(1,2,3,5,-2) 180.0 estimate D2E/DX2 ! ! A26 L(1,4,5,3,-2) 180.0 estimate D2E/DX2 ! ! A27 L(1,6,7,3,-2) 180.0 estimate D2E/DX2 ! ! A28 L(1,8,9,5,-2) 180.0 estimate D2E/DX2 ! ! A29 L(1,10,11,3,-2) 180.0 estimate D2E/DX2 ! ! A30 L(1,12,13,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,6,4) -90.0 estimate D2E/DX2 ! ! D2 D(2,1,12,4) 90.0 estimate D2E/DX2 ! ! D3 D(2,1,10,6) -90.0 estimate D2E/DX2 ! ! D4 D(2,1,12,10) -90.0 estimate D2E/DX2 ! ! D5 D(4,1,8,6) 90.0 estimate D2E/DX2 ! ! D6 D(4,1,12,8) 90.0 estimate D2E/DX2 ! ! D7 D(6,1,10,8) -90.0 estimate D2E/DX2 ! ! D8 D(8,1,12,10) 90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.499957 0.729167 0.006545 2 6 0 -0.499957 -1.240833 0.006545 3 8 0 -0.499957 -2.560833 0.006545 4 6 0 1.470043 0.729167 0.006545 5 8 0 2.790043 0.729167 0.006545 6 6 0 -0.499957 0.729167 -1.963455 7 8 0 -0.499957 0.729167 -3.283455 8 6 0 -0.499957 2.699167 0.006545 9 8 0 -0.499957 4.019167 0.006545 10 6 0 -2.469957 0.729167 0.006545 11 8 0 -3.789957 0.729167 0.006545 12 6 0 -0.499957 0.729167 1.976545 13 8 0 -0.499957 0.729167 3.296545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 V 0.000000 2 C 1.970000 0.000000 3 O 3.290000 1.320000 0.000000 4 C 1.970000 2.786001 3.834710 0.000000 5 O 3.290000 3.834710 4.652763 1.320000 0.000000 6 C 1.970000 2.786001 3.834710 2.786001 3.834710 7 O 3.290000 3.834710 4.652763 3.834710 4.652763 8 C 1.970000 3.940000 5.260000 2.786001 3.834710 9 O 3.290000 5.260000 6.580000 3.834710 4.652763 10 C 1.970000 2.786001 3.834710 3.940000 5.260000 11 O 3.290000 3.834710 4.652763 5.260000 6.580000 12 C 1.970000 2.786001 3.834710 2.786001 3.834710 13 O 3.290000 3.834710 4.652763 3.834710 4.652763 6 7 8 9 10 6 C 0.000000 7 O 1.320000 0.000000 8 C 2.786001 3.834710 0.000000 9 O 3.834710 4.652763 1.320000 0.000000 10 C 2.786001 3.834710 2.786001 3.834710 0.000000 11 O 3.834710 4.652763 3.834710 4.652763 1.320000 12 C 3.940000 5.260000 2.786001 3.834710 2.786001 13 O 5.260000 6.580000 3.834710 4.652763 3.834710 11 12 13 11 O 0.000000 12 C 3.834710 0.000000 13 O 4.652763 1.320000 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 1.970000 3 8 0 0.000000 -0.000000 3.290000 4 6 0 0.000000 1.970000 -0.000000 5 8 0 0.000000 3.290000 -0.000000 6 6 0 1.970000 -0.000000 0.000000 7 8 0 3.290000 -0.000000 0.000000 8 6 0 0.000000 -0.000000 -1.970000 9 8 0 0.000000 -0.000000 -3.290000 10 6 0 0.000000 -1.970000 0.000000 11 8 0 0.000000 -3.290000 0.000000 12 6 0 -1.970000 -0.000000 -0.000000 13 8 0 -3.290000 -0.000000 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5750750 0.5750750 0.5750750 Standard basis: LANL2DZ (5D, 7F) There are 39 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 10 symmetry adapted cartesian basis functions of B2G symmetry. There are 10 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 21 symmetry adapted cartesian basis functions of B1U symmetry. There are 21 symmetry adapted cartesian basis functions of B2U symmetry. There are 21 symmetry adapted cartesian basis functions of B3U symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 10 symmetry adapted basis functions of B2G symmetry. There are 10 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 21 symmetry adapted basis functions of B1U symmetry. There are 21 symmetry adapted basis functions of B2U symmetry. There are 21 symmetry adapted basis functions of B3U symmetry. 130 basis functions, 352 primitive gaussians, 132 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 728.8317175661 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= 2346 NPrTT= 19854 LenC2= 2248 LenP2D= 11808. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 130 RedAO= T EigKep= 4.51D-03 NBF= 37 10 10 10 0 21 21 21 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 37 10 10 10 0 21 21 21 ExpMin= 1.80D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+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 (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (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) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2U) (T2U) (T2U) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (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=41103419. 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) = -751.251598162 A.U. after 11 cycles NFock= 11 Conv=0.68D-09 -V/T= 2.0632 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (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) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -19.09750 -19.09750 -19.09750 -19.09750 -19.09750 Alpha occ. eigenvalues -- -19.09749 -10.21240 -10.21240 -10.21240 -10.21240 Alpha occ. eigenvalues -- -10.21240 -10.21239 -2.52960 -1.56900 -1.56900 Alpha occ. eigenvalues -- -1.56900 -0.93868 -0.93751 -0.93751 -0.93726 Alpha occ. eigenvalues -- -0.93726 -0.93726 -0.48564 -0.43725 -0.43725 Alpha occ. eigenvalues -- -0.43725 -0.43515 -0.43515 -0.33549 -0.30030 Alpha occ. eigenvalues -- -0.30030 -0.30030 -0.29998 -0.29998 -0.29817 Alpha occ. eigenvalues -- -0.29817 -0.29817 -0.27708 -0.27708 -0.27708 Alpha occ. eigenvalues -- -0.27028 -0.27028 -0.27028 -0.25636 -0.25636 Alpha occ. eigenvalues -- -0.25636 -0.11566 -0.11566 -0.11566 Alpha virt. eigenvalues -- 0.02934 0.02934 0.02934 0.04632 0.04632 Alpha virt. eigenvalues -- 0.04632 0.08851 0.08851 0.08851 0.10578 Alpha virt. eigenvalues -- 0.10578 0.10578 0.11713 0.11713 0.11713 Alpha virt. eigenvalues -- 0.13927 0.13927 0.14280 0.28536 0.28536 Alpha virt. eigenvalues -- 0.28536 0.35019 0.35019 0.36201 0.40480 Alpha virt. eigenvalues -- 0.40480 0.40480 0.41057 0.41057 0.41057 Alpha virt. eigenvalues -- 0.50647 0.50647 0.50647 0.51685 0.51685 Alpha virt. eigenvalues -- 0.58006 0.58006 0.58006 0.61595 0.61595 Alpha virt. eigenvalues -- 0.61595 0.69933 0.70970 0.70970 0.70970 Alpha virt. eigenvalues -- 0.71759 0.71759 0.71759 0.77249 0.77706 Alpha virt. eigenvalues -- 0.77706 0.77706 0.78907 0.78907 0.87141 Alpha virt. eigenvalues -- 0.88126 0.88126 0.88126 0.92872 0.92872 Alpha virt. eigenvalues -- 0.92872 1.01812 1.01812 1.01812 1.04623 Alpha virt. eigenvalues -- 1.04623 1.04623 1.07642 1.07642 1.13212 Alpha virt. eigenvalues -- 1.13212 1.13212 1.28041 1.28041 1.68621 Alpha virt. eigenvalues -- 1.89552 1.89552 1.89624 1.89624 1.89624 Alpha virt. eigenvalues -- 35.27860 Molecular Orbital Coefficients: 45 46 47 48 49 (T1U)--O (T1U)--O (T2G)--O (T2G)--O (T2G)--O Eigenvalues -- -0.25636 -0.25636 -0.11566 -0.11566 -0.11566 1 1 V 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.14494 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.14494 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY -0.07121 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 -0.07121 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 6PY -0.00717 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 -0.00717 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.49729 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.49729 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.49729 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.28544 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.28544 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 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1.99856 96 2S 0.88999 97 3S 0.58595 98 4PX 0.54480 99 4PY 0.90427 100 4PZ 0.54480 101 5PX 0.15045 102 5PY 0.04637 103 5PZ 0.15045 104 11 O 1S 1.99926 105 2S 0.97943 106 3S 0.91427 107 4PX 1.11784 108 4PY 1.06363 109 4PZ 1.11784 110 5PX 0.43365 111 5PY 0.24789 112 5PZ 0.43365 113 12 C 1S 1.99856 114 2S 0.88999 115 3S 0.58595 116 4PX 0.90427 117 4PY 0.54480 118 4PZ 0.54480 119 5PX 0.04637 120 5PY 0.15045 121 5PZ 0.15045 122 13 O 1S 1.99926 123 2S 0.97943 124 3S 0.91427 125 4PX 1.06363 126 4PY 1.11784 127 4PZ 1.11784 128 5PX 0.24789 129 5PY 0.43365 130 5PZ 0.43365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 V 11.789757 0.229930 0.015361 0.229930 0.015361 0.229930 2 C 0.229930 5.160506 0.495212 -0.010059 -0.002265 -0.010059 3 O 0.015361 0.495212 7.805617 -0.002265 0.000057 -0.002265 4 C 0.229930 -0.010059 -0.002265 5.160506 0.495212 -0.010059 5 O 0.015361 -0.002265 0.000057 0.495212 7.805617 -0.002265 6 C 0.229930 -0.010059 -0.002265 -0.010059 -0.002265 5.160506 7 O 0.015361 -0.002265 0.000057 -0.002265 0.000057 0.495212 8 C 0.229930 -0.020801 0.000087 -0.010059 -0.002265 -0.010059 9 O 0.015361 0.000087 -0.000000 -0.002265 0.000057 -0.002265 10 C 0.229930 -0.010059 -0.002265 -0.020801 0.000087 -0.010059 11 O 0.015361 -0.002265 0.000057 0.000087 -0.000000 -0.002265 12 C 0.229930 -0.010059 -0.002265 -0.010059 -0.002265 -0.020801 13 O 0.015361 -0.002265 0.000057 -0.002265 0.000057 0.000087 7 8 9 10 11 12 1 V 0.015361 0.229930 0.015361 0.229930 0.015361 0.229930 2 C -0.002265 -0.020801 0.000087 -0.010059 -0.002265 -0.010059 3 O 0.000057 0.000087 -0.000000 -0.002265 0.000057 -0.002265 4 C -0.002265 -0.010059 -0.002265 -0.020801 0.000087 -0.010059 5 O 0.000057 -0.002265 0.000057 0.000087 -0.000000 -0.002265 6 C 0.495212 -0.010059 -0.002265 -0.010059 -0.002265 -0.020801 7 O 7.805617 -0.002265 0.000057 -0.002265 0.000057 0.000087 8 C -0.002265 5.160506 0.495212 -0.010059 -0.002265 -0.010059 9 O 0.000057 0.495212 7.805617 -0.002265 0.000057 -0.002265 10 C -0.002265 -0.010059 -0.002265 5.160506 0.495212 -0.010059 11 O 0.000057 -0.002265 0.000057 0.495212 7.805617 -0.002265 12 C 0.000087 -0.010059 -0.002265 -0.010059 -0.002265 5.160506 13 O -0.000000 -0.002265 0.000057 -0.002265 0.000057 0.495212 13 1 V 0.015361 2 C -0.002265 3 O 0.000057 4 C -0.002265 5 O 0.000057 6 C 0.000087 7 O -0.000000 8 C -0.002265 9 O 0.000057 10 C -0.002265 11 O 0.000057 12 C 0.495212 13 O 7.805617 Mulliken charges: 1 1 V -0.261502 2 C 0.184362 3 O -0.307445 4 C 0.184362 5 O -0.307445 6 C 0.184362 7 O -0.307445 8 C 0.184362 9 O -0.307445 10 C 0.184362 11 O -0.307445 12 C 0.184362 13 O -0.307445 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 V -0.261502 2 C 0.184362 3 O -0.307445 4 C 0.184362 5 O -0.307445 6 C 0.184362 7 O -0.307445 8 C 0.184362 9 O -0.307445 10 C 0.184362 11 O -0.307445 12 C 0.184362 13 O -0.307445 Electronic spatial extent (au): = 2597.0624 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= -108.8444 YY= -108.8444 ZZ= -108.8444 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= -1437.3893 YYYY= -1437.3893 ZZZZ= -1437.3893 XXXY= 0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -352.9688 XXZZ= -352.9688 YYZZ= -352.9688 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 7.288317175661D+02 E-N=-3.219732444093D+03 KE= 7.065977507179D+02 Symmetry AG KE= 3.162416944855D+02 Symmetry B1G KE= 1.273290974830D+01 Symmetry B2G KE= 1.273290974830D+01 Symmetry B3G KE= 1.273290974830D+01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.173857756625D+02 Symmetry B2U KE= 1.173857756625D+02 Symmetry B3U KE= 1.173857756625D+02 Orbital energies and kinetic energies (alpha): 1 2 45 (T1U)--O -0.256363 2.101556 46 (T1U)--O -0.256363 2.101556 47 (T2G)--O -0.115658 2.581108 48 (T2G)--O -0.115658 2.581108 49 (T2G)--O -0.115658 2.581108 50 (T1U)--V 0.029339 1.969349 51 (T1U)--V 0.029339 1.969349 52 (T1U)--V 0.029339 1.969349 53 (T2U)--V 0.046320 1.968758 54 (T2U)--V 0.046320 1.968758 Total kinetic energy from orbitals= 7.065977507178D+02 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 19854 LenC2= 2248 LenP2D= 11808. 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 -0.140234932 -0.000000000 3 8 -0.000000000 0.152063025 0.000000000 4 6 0.140234932 0.000000000 0.000000000 5 8 -0.152063025 -0.000000000 -0.000000000 6 6 -0.000000000 -0.000000000 -0.140234932 7 8 0.000000000 0.000000000 0.152063025 8 6 -0.000000000 0.140234932 0.000000000 9 8 0.000000000 -0.152063025 -0.000000000 10 6 -0.140234932 0.000000000 0.000000000 11 8 0.152063025 0.000000000 0.000000000 12 6 0.000000000 0.000000000 0.140234932 13 8 -0.000000000 -0.000000000 -0.152063025 ------------------------------------------------------------------- Cartesian Forces: Max 0.152063025 RMS 0.081135215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.152063025 RMS 0.052835292 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.09040 0.10257 0.11054 Eigenvalues --- 0.11414 0.11731 0.13138 0.13943 0.15218 Eigenvalues --- 0.15218 0.15218 0.15218 0.15218 0.15218 Eigenvalues --- 0.19990 0.22000 0.61931 0.61931 0.61931 Eigenvalues --- 0.61931 0.61931 0.61931 RFO step: Lambda=-1.76817859D-01 EMin= 2.75002702D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.05016003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.64D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.72276 -0.01183 0.00000 -0.02266 -0.02266 3.70011 R2 3.72276 -0.01183 0.00000 -0.02266 -0.02266 3.70011 R3 3.72276 -0.01183 0.00000 -0.02266 -0.02266 3.70011 R4 3.72276 -0.01183 0.00000 -0.02266 -0.02266 3.70011 R5 3.72276 -0.01183 0.00000 -0.02266 -0.02266 3.70011 R6 3.72276 -0.01183 0.00000 -0.02266 -0.02266 3.70011 R7 2.49444 -0.15206 0.00000 -0.12036 -0.12036 2.37408 R8 2.49444 -0.15206 0.00000 -0.12036 -0.12036 2.37408 R9 2.49444 -0.15206 0.00000 -0.12036 -0.12036 2.37408 R10 2.49444 -0.15206 0.00000 -0.12036 -0.12036 2.37408 R11 2.49444 -0.15206 0.00000 -0.12036 -0.12036 2.37408 R12 2.49444 -0.15206 0.00000 -0.12036 -0.12036 2.37408 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 0.152063 0.000450 NO RMS Force 0.052835 0.000300 NO Maximum Displacement 0.143016 0.001800 NO RMS Displacement 0.050160 0.001200 NO Predicted change in Energy=-8.427261D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 -0.499957 0.729167 0.006545 2 6 0 -0.499957 -1.228845 0.006545 3 8 0 -0.499957 -2.485152 0.006545 4 6 0 1.458054 0.729167 0.006545 5 8 0 2.714362 0.729167 0.006545 6 6 0 -0.499957 0.729167 -1.951466 7 8 0 -0.499957 0.729167 -3.207774 8 6 0 -0.499957 2.687178 0.006545 9 8 0 -0.499957 3.943486 0.006545 10 6 0 -2.457968 0.729167 0.006545 11 8 0 -3.714276 0.729167 0.006545 12 6 0 -0.499957 0.729167 1.964556 13 8 0 -0.499957 0.729167 3.220864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 V 0.000000 2 C 1.958011 0.000000 3 O 3.214319 1.256308 0.000000 4 C 1.958011 2.769046 3.763729 0.000000 5 O 3.214319 3.763729 4.545734 1.256308 0.000000 6 C 1.958011 2.769046 3.763729 2.769046 3.763729 7 O 3.214319 3.763729 4.545734 3.763729 4.545734 8 C 1.958011 3.916023 5.172330 2.769046 3.763729 9 O 3.214319 5.172330 6.428638 3.763729 4.545734 10 C 1.958011 2.769046 3.763729 3.916023 5.172330 11 O 3.214319 3.763729 4.545734 5.172330 6.428638 12 C 1.958011 2.769046 3.763729 2.769046 3.763729 13 O 3.214319 3.763729 4.545734 3.763729 4.545734 6 7 8 9 10 6 C 0.000000 7 O 1.256308 0.000000 8 C 2.769046 3.763729 0.000000 9 O 3.763729 4.545734 1.256308 0.000000 10 C 2.769046 3.763729 2.769046 3.763729 0.000000 11 O 3.763729 4.545734 3.763729 4.545734 1.256308 12 C 3.916023 5.172330 2.769046 3.763729 2.769046 13 O 5.172330 6.428638 3.763729 4.545734 3.763729 11 12 13 11 O 0.000000 12 C 3.763729 0.000000 13 O 4.545734 1.256308 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 1.958011 3 8 0 0.000000 0.000000 3.214319 4 6 0 0.000000 1.958011 -0.000000 5 8 0 0.000000 3.214319 -0.000000 6 6 0 1.958011 -0.000000 0.000000 7 8 0 3.214319 -0.000000 0.000000 8 6 0 0.000000 -0.000000 -1.958011 9 8 0 0.000000 -0.000000 -3.214319 10 6 0 0.000000 -1.958011 0.000000 11 8 0 0.000000 -3.214319 0.000000 12 6 0 -1.958011 -0.000000 -0.000000 13 8 0 -3.214319 -0.000000 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5980457 0.5980457 0.5980457 Standard basis: LANL2DZ (5D, 7F) There are 39 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 10 symmetry adapted cartesian basis functions of B2G symmetry. There are 10 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 21 symmetry adapted cartesian basis functions of B1U symmetry. There are 21 symmetry adapted cartesian basis functions of B2U symmetry. There are 21 symmetry adapted cartesian basis functions of B3U symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 10 symmetry adapted basis functions of B2G symmetry. There are 10 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 21 symmetry adapted basis functions of B1U symmetry. There are 21 symmetry adapted basis functions of B2U symmetry. There are 21 symmetry adapted basis functions of B3U symmetry. 130 basis functions, 352 primitive gaussians, 132 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 744.3185732262 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= 2346 NPrTT= 19854 LenC2= 2275 LenP2D= 11961. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 130 RedAO= T EigKep= 4.13D-03 NBF= 37 10 10 10 0 21 21 21 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 37 10 10 10 0 21 21 21 Initial guess from the checkpoint file: "vco6.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (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) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) ExpMin= 1.80D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+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 symmetry-blocked form, NReq=41103419. 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 EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -751.343378896 A.U. after 10 cycles NFock= 10 Conv=0.11D-08 -V/T= 2.0617 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 19854 LenC2= 2275 LenP2D= 11961. 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 -0.085787226 -0.000000000 3 8 -0.000000000 0.093599949 0.000000000 4 6 0.085787226 0.000000000 0.000000000 5 8 -0.093599949 -0.000000000 -0.000000000 6 6 -0.000000000 -0.000000000 -0.085787226 7 8 0.000000000 0.000000000 0.093599949 8 6 -0.000000000 0.085787226 0.000000000 9 8 0.000000000 -0.093599949 -0.000000000 10 6 -0.085787226 0.000000000 -0.000000000 11 8 0.093599949 0.000000000 0.000000000 12 6 0.000000000 0.000000000 0.085787226 13 8 -0.000000000 -0.000000000 -0.093599949 ------------------------------------------------------------------- Cartesian Forces: Max 0.093599949 RMS 0.049800214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093599949 RMS 0.032536728 Search for a local minimum. Step number 2 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.18D-02 DEPred=-8.43D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.09040 0.10257 0.11054 Eigenvalues --- 0.11414 0.11731 0.13138 0.13943 0.15218 Eigenvalues --- 0.15218 0.15218 0.15218 0.15218 0.15306 Eigenvalues --- 0.19990 0.22000 0.48494 0.61931 0.61931 Eigenvalues --- 0.61931 0.61931 0.61931 RFO step: Lambda=-2.51182487D-04 EMin= 2.75002702D-02 Quartic linear search produced a step of 1.03035. Iteration 1 RMS(Cart)= 0.04580775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.38D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.70011 -0.00781 -0.02334 0.01643 -0.00691 3.69319 R2 3.70011 -0.00781 -0.02334 0.01643 -0.00691 3.69319 R3 3.70011 -0.00781 -0.02334 0.01643 -0.00691 3.69319 R4 3.70011 -0.00781 -0.02334 0.01643 -0.00691 3.69319 R5 3.70011 -0.00781 -0.02334 0.01643 -0.00691 3.69319 R6 3.70011 -0.00781 -0.02334 0.01643 -0.00691 3.69319 R7 2.37408 -0.09360 -0.12401 -0.00113 -0.12514 2.24893 R8 2.37408 -0.09360 -0.12401 -0.00113 -0.12514 2.24893 R9 2.37408 -0.09360 -0.12401 -0.00113 -0.12514 2.24893 R10 2.37408 -0.09360 -0.12401 -0.00113 -0.12514 2.24893 R11 2.37408 -0.09360 -0.12401 -0.00113 -0.12514 2.24893 R12 2.37408 -0.09360 -0.12401 -0.00113 -0.12514 2.24893 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 0.093600 0.000450 NO RMS Force 0.032537 0.000300 NO Maximum Displacement 0.132055 0.001800 NO RMS Displacement 0.045808 0.001200 NO Predicted change in Energy=-4.777824D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 -0.499957 0.729167 0.006545 2 6 0 -0.499957 -1.225187 0.006545 3 8 0 -0.499957 -2.415272 0.006545 4 6 0 1.454397 0.729167 0.006545 5 8 0 2.644482 0.729167 0.006545 6 6 0 -0.499957 0.729167 -1.947809 7 8 0 -0.499957 0.729167 -3.137894 8 6 0 -0.499957 2.683521 0.006545 9 8 0 -0.499957 3.873605 0.006545 10 6 0 -2.454311 0.729167 0.006545 11 8 0 -3.644396 0.729167 0.006545 12 6 0 -0.499957 0.729167 1.960899 13 8 0 -0.499957 0.729167 3.150983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 V 0.000000 2 C 1.954354 0.000000 3 O 3.144439 1.190085 0.000000 4 C 1.954354 2.763874 3.702296 0.000000 5 O 3.144439 3.702296 4.446908 1.190085 0.000000 6 C 1.954354 2.763874 3.702296 2.763874 3.702296 7 O 3.144439 3.702296 4.446908 3.702296 4.446908 8 C 1.954354 3.908708 5.098793 2.763874 3.702296 9 O 3.144439 5.098793 6.288877 3.702296 4.446908 10 C 1.954354 2.763874 3.702296 3.908708 5.098793 11 O 3.144439 3.702296 4.446908 5.098793 6.288877 12 C 1.954354 2.763874 3.702296 2.763874 3.702296 13 O 3.144439 3.702296 4.446908 3.702296 4.446908 6 7 8 9 10 6 C 0.000000 7 O 1.190085 0.000000 8 C 2.763874 3.702296 0.000000 9 O 3.702296 4.446908 1.190085 0.000000 10 C 2.763874 3.702296 2.763874 3.702296 0.000000 11 O 3.702296 4.446908 3.702296 4.446908 1.190085 12 C 3.908708 5.098793 2.763874 3.702296 2.763874 13 O 5.098793 6.288877 3.702296 4.446908 3.702296 11 12 13 11 O 0.000000 12 C 3.702296 0.000000 13 O 4.446908 1.190085 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 1.954354 3 8 0 -0.000000 -0.000000 3.144439 4 6 0 0.000000 1.954354 -0.000000 5 8 0 0.000000 3.144439 -0.000000 6 6 0 1.954354 0.000000 0.000000 7 8 0 3.144439 0.000000 0.000000 8 6 0 -0.000000 -0.000000 -1.954354 9 8 0 -0.000000 -0.000000 -3.144439 10 6 0 0.000000 -1.954354 0.000000 11 8 0 0.000000 -3.144439 0.000000 12 6 0 -1.954354 0.000000 -0.000000 13 8 0 -3.144439 0.000000 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6193867 0.6193867 0.6193867 Standard basis: LANL2DZ (5D, 7F) There are 39 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 10 symmetry adapted cartesian basis functions of B2G symmetry. There are 10 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 21 symmetry adapted cartesian basis functions of B1U symmetry. There are 21 symmetry adapted cartesian basis functions of B2U symmetry. There are 21 symmetry adapted cartesian basis functions of B3U symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 10 symmetry adapted basis functions of B2G symmetry. There are 10 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 21 symmetry adapted basis functions of B1U symmetry. There are 21 symmetry adapted basis functions of B2U symmetry. There are 21 symmetry adapted basis functions of B3U symmetry. 130 basis functions, 352 primitive gaussians, 132 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 759.2211696616 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= 2346 NPrTT= 19854 LenC2= 2281 LenP2D= 12075. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 130 RedAO= T EigKep= 3.82D-03 NBF= 37 10 10 10 0 21 21 21 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 37 10 10 10 0 21 21 21 Initial guess from the checkpoint file: "vco6.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) ExpMin= 1.80D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+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 symmetry-blocked form, NReq=41103419. 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) = -751.379995513 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0597 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 19854 LenC2= 2281 LenP2D= 12075. 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 0.010176985 -0.000000000 3 8 -0.000000000 -0.004411945 0.000000000 4 6 -0.010176985 0.000000000 0.000000000 5 8 0.004411945 -0.000000000 -0.000000000 6 6 -0.000000000 -0.000000000 0.010176985 7 8 0.000000000 0.000000000 -0.004411945 8 6 -0.000000000 -0.010176985 0.000000000 9 8 0.000000000 0.004411945 -0.000000000 10 6 0.010176985 0.000000000 -0.000000000 11 8 -0.004411945 0.000000000 0.000000000 12 6 0.000000000 0.000000000 -0.010176985 13 8 -0.000000000 -0.000000000 0.004411945 ------------------------------------------------------------------- Cartesian Forces: Max 0.010176985 RMS 0.004350708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005765040 RMS 0.002514779 Search for a local minimum. Step number 3 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.66D-02 DEPred=-4.78D-02 R= 7.66D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 8.4853D-01 9.2102D-01 Trust test= 7.66D-01 RLast= 3.07D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.09040 0.10257 0.11054 Eigenvalues --- 0.11414 0.11731 0.13138 0.13943 0.15218 Eigenvalues --- 0.15218 0.15218 0.15218 0.15218 0.15302 Eigenvalues --- 0.19990 0.22000 0.61931 0.61931 0.61931 Eigenvalues --- 0.61931 0.61931 0.78286 RFO step: Lambda=-1.34456383D-03 EMin= 2.75002702D-02 Quartic linear search produced a step of -0.03385. Iteration 1 RMS(Cart)= 0.01735515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.42D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.69319 -0.00577 0.00023 -0.03809 -0.03785 3.65534 R2 3.69319 -0.00577 0.00023 -0.03809 -0.03785 3.65534 R3 3.69319 -0.00577 0.00023 -0.03809 -0.03785 3.65534 R4 3.69319 -0.00577 0.00023 -0.03809 -0.03785 3.65534 R5 3.69319 -0.00577 0.00023 -0.03809 -0.03785 3.65534 R6 3.69319 -0.00577 0.00023 -0.03809 -0.03785 3.65534 R7 2.24893 0.00441 0.00424 0.00080 0.00503 2.25397 R8 2.24893 0.00441 0.00424 0.00080 0.00503 2.25397 R9 2.24893 0.00441 0.00424 0.00080 0.00503 2.25397 R10 2.24893 0.00441 0.00424 0.00080 0.00503 2.25397 R11 2.24893 0.00441 0.00424 0.00080 0.00503 2.25397 R12 2.24893 0.00441 0.00424 0.00080 0.00503 2.25397 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 0.005765 0.000450 NO RMS Force 0.002515 0.000300 NO Maximum Displacement 0.037854 0.001800 NO RMS Displacement 0.017355 0.001200 NO Predicted change in Energy=-7.339401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 -0.499957 0.729167 0.006545 2 6 0 -0.499957 -1.205156 0.006545 3 8 0 -0.499957 -2.397905 0.006545 4 6 0 1.434366 0.729167 0.006545 5 8 0 2.627114 0.729167 0.006545 6 6 0 -0.499957 0.729167 -1.927778 7 8 0 -0.499957 0.729167 -3.120527 8 6 0 -0.499957 2.663490 0.006545 9 8 0 -0.499957 3.856238 0.006545 10 6 0 -2.434280 0.729167 0.006545 11 8 0 -3.627028 0.729167 0.006545 12 6 0 -0.499957 0.729167 1.940868 13 8 0 -0.499957 0.729167 3.133616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 V 0.000000 2 C 1.934323 0.000000 3 O 3.127071 1.192748 0.000000 4 C 1.934323 2.735546 3.676980 0.000000 5 O 3.127071 3.676980 4.422347 1.192748 0.000000 6 C 1.934323 2.735546 3.676980 2.735546 3.676980 7 O 3.127071 3.676980 4.422347 3.676980 4.422347 8 C 1.934323 3.868646 5.061394 2.735546 3.676980 9 O 3.127071 5.061394 6.254143 3.676980 4.422347 10 C 1.934323 2.735546 3.676980 3.868646 5.061394 11 O 3.127071 3.676980 4.422347 5.061394 6.254143 12 C 1.934323 2.735546 3.676980 2.735546 3.676980 13 O 3.127071 3.676980 4.422347 3.676980 4.422347 6 7 8 9 10 6 C 0.000000 7 O 1.192748 0.000000 8 C 2.735546 3.676980 0.000000 9 O 3.676980 4.422347 1.192748 0.000000 10 C 2.735546 3.676980 2.735546 3.676980 0.000000 11 O 3.676980 4.422347 3.676980 4.422347 1.192748 12 C 3.868646 5.061394 2.735546 3.676980 2.735546 13 O 5.061394 6.254143 3.676980 4.422347 3.676980 11 12 13 11 O 0.000000 12 C 3.676980 0.000000 13 O 4.422347 1.192748 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 1.934323 3 8 0 0.000000 -0.000000 3.127071 4 6 0 0.000000 1.934323 -0.000000 5 8 0 0.000000 3.127071 -0.000000 6 6 0 1.934323 0.000000 0.000000 7 8 0 3.127071 0.000000 0.000000 8 6 0 0.000000 -0.000000 -1.934323 9 8 0 0.000000 -0.000000 -3.127071 10 6 0 0.000000 -1.934323 0.000000 11 8 0 0.000000 -3.127071 0.000000 12 6 0 -1.934323 0.000000 -0.000000 13 8 0 -3.127071 0.000000 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6276231 0.6276231 0.6276231 Standard basis: LANL2DZ (5D, 7F) There are 39 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 10 symmetry adapted cartesian basis functions of B2G symmetry. There are 10 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 21 symmetry adapted cartesian basis functions of B1U symmetry. There are 21 symmetry adapted cartesian basis functions of B2U symmetry. There are 21 symmetry adapted cartesian basis functions of B3U symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 10 symmetry adapted basis functions of B2G symmetry. There are 10 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 21 symmetry adapted basis functions of B1U symmetry. There are 21 symmetry adapted basis functions of B2U symmetry. There are 21 symmetry adapted basis functions of B3U symmetry. 130 basis functions, 352 primitive gaussians, 132 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 763.7904359396 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= 2346 NPrTT= 19854 LenC2= 2281 LenP2D= 12135. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 130 RedAO= T EigKep= 3.72D-03 NBF= 37 10 10 10 0 21 21 21 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 37 10 10 10 0 21 21 21 Initial guess from the checkpoint file: "vco6.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (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) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (EG) (EG) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) ExpMin= 1.80D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+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 symmetry-blocked form, NReq=41103419. 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) = -751.380650698 A.U. after 10 cycles NFock= 10 Conv=0.77D-09 -V/T= 2.0596 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 19854 LenC2= 2281 LenP2D= 12135. 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 -0.000796064 -0.000000000 3 8 -0.000000000 0.000112811 0.000000000 4 6 0.000796064 0.000000000 0.000000000 5 8 -0.000112811 -0.000000000 -0.000000000 6 6 -0.000000000 -0.000000000 -0.000796064 7 8 -0.000000000 0.000000000 0.000112811 8 6 -0.000000000 0.000796064 0.000000000 9 8 0.000000000 -0.000112811 -0.000000000 10 6 -0.000796064 -0.000000000 0.000000000 11 8 0.000112811 0.000000000 0.000000000 12 6 -0.000000000 0.000000000 0.000796064 13 8 -0.000000000 -0.000000000 -0.000112811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796064 RMS 0.000315362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000683253 RMS 0.000239890 Search for a local minimum. Step number 4 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -6.55D-04 DEPred=-7.34D-04 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 9.35D-02 DXNew= 1.4270D+00 2.8061D-01 Trust test= 8.93D-01 RLast= 9.35D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.09040 0.10257 0.11054 Eigenvalues --- 0.11414 0.11731 0.13138 0.13943 0.15218 Eigenvalues --- 0.15218 0.15218 0.15218 0.15218 0.16836 Eigenvalues --- 0.19990 0.22000 0.61931 0.61931 0.61931 Eigenvalues --- 0.61931 0.61931 0.80155 RFO step: Lambda=-8.47831986D-07 EMin= 2.75002702D-02 Quartic linear search produced a step of -0.09478. Iteration 1 RMS(Cart)= 0.00187866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.19D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65534 0.00068 0.00359 0.00028 0.00387 3.65921 R2 3.65534 0.00068 0.00359 0.00028 0.00387 3.65921 R3 3.65534 0.00068 0.00359 0.00028 0.00387 3.65921 R4 3.65534 0.00068 0.00359 0.00028 0.00387 3.65921 R5 3.65534 0.00068 0.00359 0.00028 0.00387 3.65921 R6 3.65534 0.00068 0.00359 0.00028 0.00387 3.65921 R7 2.25397 -0.00011 -0.00048 0.00040 -0.00007 2.25389 R8 2.25397 -0.00011 -0.00048 0.00040 -0.00007 2.25389 R9 2.25397 -0.00011 -0.00048 0.00040 -0.00007 2.25389 R10 2.25397 -0.00011 -0.00048 0.00040 -0.00007 2.25389 R11 2.25397 -0.00011 -0.00048 0.00040 -0.00007 2.25389 R12 2.25397 -0.00011 -0.00048 0.00040 -0.00007 2.25389 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 0.000683 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.003871 0.001800 NO RMS Displacement 0.001879 0.001200 NO Predicted change in Energy=-8.303619D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 -0.499957 0.729167 0.006545 2 6 0 -0.499957 -1.207205 0.006545 3 8 0 -0.499957 -2.399914 0.006545 4 6 0 1.436414 0.729167 0.006545 5 8 0 2.629124 0.729167 0.006545 6 6 0 -0.499957 0.729167 -1.929827 7 8 0 -0.499957 0.729167 -3.122536 8 6 0 -0.499957 2.665538 0.006545 9 8 0 -0.499957 3.858248 0.006545 10 6 0 -2.436329 0.729167 0.006545 11 8 0 -3.629038 0.729167 0.006545 12 6 0 -0.499957 0.729167 1.942916 13 8 0 -0.499957 0.729167 3.135626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 V 0.000000 2 C 1.936371 0.000000 3 O 3.129081 1.192710 0.000000 4 C 1.936371 2.738443 3.679767 0.000000 5 O 3.129081 3.679767 4.425189 1.192710 0.000000 6 C 1.936371 2.738443 3.679767 2.738443 3.679767 7 O 3.129081 3.679767 4.425189 3.679767 4.425189 8 C 1.936371 3.872743 5.065453 2.738443 3.679767 9 O 3.129081 5.065453 6.258162 3.679767 4.425189 10 C 1.936371 2.738443 3.679767 3.872743 5.065453 11 O 3.129081 3.679767 4.425189 5.065453 6.258162 12 C 1.936371 2.738443 3.679767 2.738443 3.679767 13 O 3.129081 3.679767 4.425189 3.679767 4.425189 6 7 8 9 10 6 C 0.000000 7 O 1.192710 0.000000 8 C 2.738443 3.679767 0.000000 9 O 3.679767 4.425189 1.192710 0.000000 10 C 2.738443 3.679767 2.738443 3.679767 0.000000 11 O 3.679767 4.425189 3.679767 4.425189 1.192710 12 C 3.872743 5.065453 2.738443 3.679767 2.738443 13 O 5.065453 6.258162 3.679767 4.425189 3.679767 11 12 13 11 O 0.000000 12 C 3.679767 0.000000 13 O 4.425189 1.192710 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 1.936371 3 8 0 -0.000000 0.000000 3.129081 4 6 0 0.000000 1.936371 -0.000000 5 8 0 0.000000 3.129081 -0.000000 6 6 0 1.936371 0.000000 0.000000 7 8 0 3.129081 0.000000 0.000000 8 6 0 0.000000 -0.000000 -1.936371 9 8 0 0.000000 -0.000000 -3.129081 10 6 0 0.000000 -1.936371 0.000000 11 8 0 0.000000 -3.129081 0.000000 12 6 0 -1.936371 0.000000 -0.000000 13 8 0 -3.129081 0.000000 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6267008 0.6267008 0.6267008 Standard basis: LANL2DZ (5D, 7F) There are 39 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 10 symmetry adapted cartesian basis functions of B2G symmetry. There are 10 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 21 symmetry adapted cartesian basis functions of B1U symmetry. There are 21 symmetry adapted cartesian basis functions of B2U symmetry. There are 21 symmetry adapted cartesian basis functions of B3U symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 10 symmetry adapted basis functions of B2G symmetry. There are 10 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 21 symmetry adapted basis functions of B1U symmetry. There are 21 symmetry adapted basis functions of B2U symmetry. There are 21 symmetry adapted basis functions of B3U symmetry. 130 basis functions, 352 primitive gaussians, 132 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 763.2681192478 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= 2346 NPrTT= 19854 LenC2= 2281 LenP2D= 12129. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 130 RedAO= T EigKep= 3.73D-03 NBF= 37 10 10 10 0 21 21 21 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 37 10 10 10 0 21 21 21 Initial guess from the checkpoint file: "vco6.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (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) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (EG) (EG) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) Keep R1 ints in memory in symmetry-blocked form, NReq=41103419. 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) = -751.380658509 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0596 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 19854 LenC2= 2281 LenP2D= 12129. 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 -0.000065368 -0.000000000 3 8 -0.000000000 0.000078445 0.000000000 4 6 0.000065368 0.000000000 0.000000000 5 8 -0.000078445 -0.000000000 -0.000000000 6 6 0.000000000 -0.000000000 -0.000065368 7 8 -0.000000000 0.000000000 0.000078445 8 6 0.000000000 0.000065368 0.000000000 9 8 0.000000000 -0.000078445 -0.000000000 10 6 -0.000065368 -0.000000000 0.000000000 11 8 0.000078445 0.000000000 0.000000000 12 6 0.000000000 0.000000000 0.000065368 13 8 -0.000000000 -0.000000000 -0.000078445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078445 RMS 0.000040051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078445 RMS 0.000027549 Search for a local minimum. Step number 5 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -7.81D-06 DEPred=-8.30D-06 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 9.48D-03 DXNew= 1.4270D+00 2.8453D-02 Trust test= 9.41D-01 RLast= 9.48D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.09040 0.10257 0.11054 Eigenvalues --- 0.11414 0.11731 0.13138 0.13943 0.15218 Eigenvalues --- 0.15218 0.15218 0.15218 0.15218 0.17993 Eigenvalues --- 0.19990 0.22000 0.61931 0.61931 0.61931 Eigenvalues --- 0.61931 0.61931 0.80264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.93637560D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98259 0.01741 Iteration 1 RMS(Cart)= 0.00006245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.58D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65921 -0.00001 -0.00007 -0.00000 -0.00007 3.65914 R2 3.65921 -0.00001 -0.00007 -0.00000 -0.00007 3.65914 R3 3.65921 -0.00001 -0.00007 -0.00000 -0.00007 3.65914 R4 3.65921 -0.00001 -0.00007 -0.00000 -0.00007 3.65914 R5 3.65921 -0.00001 -0.00007 -0.00000 -0.00007 3.65914 R6 3.65921 -0.00001 -0.00007 -0.00000 -0.00007 3.65914 R7 2.25389 -0.00008 0.00000 -0.00010 -0.00010 2.25380 R8 2.25389 -0.00008 0.00000 -0.00010 -0.00010 2.25380 R9 2.25389 -0.00008 0.00000 -0.00010 -0.00010 2.25380 R10 2.25389 -0.00008 0.00000 -0.00010 -0.00010 2.25380 R11 2.25389 -0.00008 0.00000 -0.00010 -0.00010 2.25380 R12 2.25389 -0.00008 0.00000 -0.00010 -0.00010 2.25380 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 0.000078 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000166 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-2.559065D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9364 -DE/DX = 0.0 ! ! R2 R(1,4) 1.9364 -DE/DX = 0.0 ! ! R3 R(1,6) 1.9364 -DE/DX = 0.0 ! ! R4 R(1,8) 1.9364 -DE/DX = 0.0 ! ! R5 R(1,10) 1.9364 -DE/DX = 0.0 ! ! R6 R(1,12) 1.9364 -DE/DX = 0.0 ! ! R7 R(2,3) 1.1927 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.1927 -DE/DX = -0.0001 ! ! R9 R(6,7) 1.1927 -DE/DX = -0.0001 ! ! R10 R(8,9) 1.1927 -DE/DX = -0.0001 ! ! R11 R(10,11) 1.1927 -DE/DX = -0.0001 ! ! R12 R(12,13) 1.1927 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,10) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,12) 90.0 -DE/DX = 0.0 ! ! A5 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A6 A(4,1,8) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,12) 90.0 -DE/DX = 0.0 ! ! A8 A(6,1,8) 90.0 -DE/DX = 0.0 ! ! A9 A(6,1,10) 90.0 -DE/DX = 0.0 ! ! A10 A(8,1,10) 90.0 -DE/DX = 0.0 ! ! A11 A(8,1,12) 90.0 -DE/DX = 0.0 ! ! A12 A(10,1,12) 90.0 -DE/DX = 0.0 ! ! A13 L(2,1,8,4,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(4,1,10,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(6,1,12,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(1,2,3,5,-1) 180.0 -DE/DX = 0.0 ! ! A17 L(1,4,5,3,-1) 180.0 -DE/DX = 0.0 ! ! A18 L(1,6,7,3,-1) 180.0 -DE/DX = 0.0 ! ! A19 L(1,8,9,5,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(1,10,11,3,-1) 180.0 -DE/DX = 0.0 ! ! A21 L(1,12,13,3,-1) 180.0 -DE/DX = 0.0 ! ! A22 L(2,1,8,4,-2) 180.0 -DE/DX = 0.0 ! ! A23 L(4,1,10,2,-2) 180.0 -DE/DX = 0.0 ! ! A24 L(6,1,12,2,-2) 180.0 -DE/DX = 0.0 ! ! A25 L(1,2,3,5,-2) 180.0 -DE/DX = 0.0 ! ! A26 L(1,4,5,3,-2) 180.0 -DE/DX = 0.0 ! ! A27 L(1,6,7,3,-2) 180.0 -DE/DX = 0.0 ! ! A28 L(1,8,9,5,-2) 180.0 -DE/DX = 0.0 ! ! A29 L(1,10,11,3,-2) 180.0 -DE/DX = 0.0 ! ! A30 L(1,12,13,3,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,6,4) -90.0 -DE/DX = 0.0 ! ! D2 D(2,1,12,4) 90.0 -DE/DX = 0.0 ! ! D3 D(2,1,10,6) -90.0 -DE/DX = 0.0 ! ! D4 D(2,1,12,10) -90.0 -DE/DX = 0.0 ! ! D5 D(4,1,8,6) 90.0 -DE/DX = 0.0 ! ! D6 D(4,1,12,8) 90.0 -DE/DX = 0.0 ! ! D7 D(6,1,10,8) -90.0 -DE/DX = 0.0 ! ! D8 D(8,1,12,10) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 -0.499957 0.729167 0.006545 2 6 0 -0.499957 -1.207205 0.006545 3 8 0 -0.499957 -2.399914 0.006545 4 6 0 1.436414 0.729167 0.006545 5 8 0 2.629124 0.729167 0.006545 6 6 0 -0.499957 0.729167 -1.929827 7 8 0 -0.499957 0.729167 -3.122536 8 6 0 -0.499957 2.665538 0.006545 9 8 0 -0.499957 3.858248 0.006545 10 6 0 -2.436329 0.729167 0.006545 11 8 0 -3.629038 0.729167 0.006545 12 6 0 -0.499957 0.729167 1.942916 13 8 0 -0.499957 0.729167 3.135626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 V 0.000000 2 C 1.936371 0.000000 3 O 3.129081 1.192710 0.000000 4 C 1.936371 2.738443 3.679767 0.000000 5 O 3.129081 3.679767 4.425189 1.192710 0.000000 6 C 1.936371 2.738443 3.679767 2.738443 3.679767 7 O 3.129081 3.679767 4.425189 3.679767 4.425189 8 C 1.936371 3.872743 5.065453 2.738443 3.679767 9 O 3.129081 5.065453 6.258162 3.679767 4.425189 10 C 1.936371 2.738443 3.679767 3.872743 5.065453 11 O 3.129081 3.679767 4.425189 5.065453 6.258162 12 C 1.936371 2.738443 3.679767 2.738443 3.679767 13 O 3.129081 3.679767 4.425189 3.679767 4.425189 6 7 8 9 10 6 C 0.000000 7 O 1.192710 0.000000 8 C 2.738443 3.679767 0.000000 9 O 3.679767 4.425189 1.192710 0.000000 10 C 2.738443 3.679767 2.738443 3.679767 0.000000 11 O 3.679767 4.425189 3.679767 4.425189 1.192710 12 C 3.872743 5.065453 2.738443 3.679767 2.738443 13 O 5.065453 6.258162 3.679767 4.425189 3.679767 11 12 13 11 O 0.000000 12 C 3.679767 0.000000 13 O 4.425189 1.192710 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 1.936371 3 8 0 -0.000000 0.000000 3.129081 4 6 0 0.000000 1.936371 -0.000000 5 8 0 0.000000 3.129081 -0.000000 6 6 0 1.936371 0.000000 0.000000 7 8 0 3.129081 0.000000 0.000000 8 6 0 -0.000000 -0.000000 -1.936371 9 8 0 -0.000000 -0.000000 -3.129081 10 6 0 0.000000 -1.936371 0.000000 11 8 0 0.000000 -3.129081 0.000000 12 6 0 -1.936371 0.000000 -0.000000 13 8 0 -3.129081 0.000000 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6267008 0.6267008 0.6267008 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (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) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (EG) (EG) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -19.08187 -19.08187 -19.08187 -19.08187 -19.08187 Alpha occ. eigenvalues -- -19.08187 -10.17204 -10.17204 -10.17204 -10.17203 Alpha occ. eigenvalues -- -10.17203 -10.17203 -2.47882 -1.51974 -1.51974 Alpha occ. eigenvalues -- -1.51974 -0.99537 -0.99426 -0.99426 -0.99378 Alpha occ. eigenvalues -- -0.99378 -0.99378 -0.45209 -0.41276 -0.41276 Alpha occ. eigenvalues -- -0.41276 -0.41066 -0.41066 -0.33442 -0.31904 Alpha occ. eigenvalues -- -0.31904 -0.31904 -0.31389 -0.31389 -0.31389 Alpha occ. eigenvalues -- -0.29988 -0.29988 -0.29988 -0.29279 -0.29279 Alpha occ. eigenvalues -- -0.29279 -0.28389 -0.28389 -0.24827 -0.24827 Alpha occ. eigenvalues -- -0.24827 -0.07728 -0.07728 -0.07728 Alpha virt. eigenvalues -- 0.08336 0.08336 0.08336 0.10207 0.10207 Alpha virt. eigenvalues -- 0.10207 0.12001 0.12001 0.12001 0.15014 Alpha virt. eigenvalues -- 0.15014 0.15014 0.15374 0.16179 0.16179 Alpha virt. eigenvalues -- 0.16179 0.20380 0.20380 0.29771 0.29771 Alpha virt. eigenvalues -- 0.29771 0.36760 0.36760 0.41314 0.41314 Alpha virt. eigenvalues -- 0.41314 0.48331 0.49247 0.49247 0.49247 Alpha virt. eigenvalues -- 0.51234 0.51234 0.51234 0.62408 0.62408 Alpha virt. eigenvalues -- 0.62408 0.64289 0.64289 0.64289 0.67504 Alpha virt. eigenvalues -- 0.67504 0.73430 0.77104 0.77104 0.77104 Alpha virt. eigenvalues -- 0.77187 0.77699 0.77699 0.78406 0.78406 Alpha virt. eigenvalues -- 0.78406 0.81502 0.81502 0.81502 0.91508 Alpha virt. eigenvalues -- 0.91508 0.91508 0.95940 0.96020 0.96020 Alpha virt. eigenvalues -- 0.96020 1.04729 1.04729 1.04729 1.10339 Alpha virt. eigenvalues -- 1.10339 1.10339 1.13423 1.13423 1.13423 Alpha virt. eigenvalues -- 1.14551 1.14551 1.35702 1.35702 1.78906 Alpha virt. eigenvalues -- 1.93146 1.93146 1.98153 1.98153 1.98153 Alpha virt. eigenvalues -- 39.53880 Molecular Orbital Coefficients: 45 46 47 48 49 (T1U)--O (T1U)--O (T2G)--O (T2G)--O (T2G)--O Eigenvalues -- -0.24827 -0.24827 -0.07728 -0.07728 -0.07728 1 1 V 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.21163 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.21163 0.00000 0.00000 0.00000 7 5PX -0.03514 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 -0.03514 0.00000 0.00000 0.00000 10 6PX -0.02362 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 -0.02362 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.50389 0.00000 15 7D-1 0.00000 0.00000 0.50389 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.50389 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.29806 0.00000 20 8D-1 0.00000 0.00000 0.29806 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.29806 23 2 C 1S 0.00000 0.08398 0.00000 0.00000 0.00000 24 2S 0.00000 -0.16039 0.00000 0.00000 0.00000 25 3S 0.00000 -0.32526 0.00000 0.00000 0.00000 26 4PX 0.04610 0.00000 0.00000 0.17034 0.00000 27 4PY 0.00000 0.00000 0.17034 0.00000 0.00000 28 4PZ 0.00000 0.34252 0.00000 0.00000 0.00000 29 5PX 0.01040 0.00000 0.00000 0.04628 0.00000 30 5PY 0.00000 0.00000 0.04628 0.00000 0.00000 31 5PZ 0.00000 0.06441 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00453 0.00000 0.00000 0.00000 33 2S 0.00000 0.00377 0.00000 0.00000 0.00000 34 3S 0.00000 -0.05766 0.00000 0.00000 0.00000 35 4PX 0.16761 0.00000 0.00000 -0.21876 0.00000 36 4PY 0.00000 0.00000 -0.21876 0.00000 0.00000 37 4PZ 0.00000 -0.24520 0.00000 0.00000 0.00000 38 5PX 0.07749 0.00000 0.00000 -0.12882 0.00000 39 5PY 0.00000 0.00000 -0.12882 0.00000 0.00000 40 5PZ 0.00000 -0.07337 0.00000 0.00000 0.00000 41 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00000 0.00000 0.00000 43 3S 0.00000 0.00000 0.00000 0.00000 0.00000 44 4PX 0.04610 0.00000 0.00000 0.00000 0.17034 45 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4PZ 0.00000 0.04610 0.17034 0.00000 0.00000 47 5PX 0.01040 0.00000 0.00000 0.00000 0.04628 48 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 5PZ 0.00000 0.01040 0.04628 0.00000 0.00000 50 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3S 0.00000 0.00000 0.00000 0.00000 0.00000 53 4PX 0.16761 0.00000 0.00000 0.00000 -0.21876 54 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 4PZ 0.00000 0.16761 -0.21876 0.00000 0.00000 56 5PX 0.07749 0.00000 0.00000 0.00000 -0.12882 57 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 5PZ 0.00000 0.07749 -0.12882 0.00000 0.00000 59 6 C 1S 0.08398 0.00000 0.00000 0.00000 0.00000 60 2S -0.16039 0.00000 0.00000 0.00000 0.00000 61 3S -0.32526 0.00000 0.00000 0.00000 0.00000 62 4PX 0.34252 0.00000 0.00000 0.00000 0.00000 63 4PY 0.00000 0.00000 0.00000 0.00000 0.17034 64 4PZ 0.00000 0.04610 0.00000 0.17034 0.00000 65 5PX 0.06441 0.00000 0.00000 0.00000 0.00000 66 5PY 0.00000 0.00000 0.00000 0.00000 0.04628 67 5PZ 0.00000 0.01040 0.00000 0.04628 0.00000 68 7 O 1S 0.00453 0.00000 0.00000 0.00000 0.00000 69 2S 0.00377 0.00000 0.00000 0.00000 0.00000 70 3S -0.05766 0.00000 0.00000 0.00000 0.00000 71 4PX -0.24520 0.00000 0.00000 0.00000 0.00000 72 4PY 0.00000 0.00000 0.00000 0.00000 -0.21876 73 4PZ 0.00000 0.16761 0.00000 -0.21876 0.00000 74 5PX -0.07337 0.00000 0.00000 0.00000 0.00000 75 5PY 0.00000 0.00000 0.00000 0.00000 -0.12882 76 5PZ 0.00000 0.07749 0.00000 -0.12882 0.00000 77 8 C 1S 0.00000 -0.08398 0.00000 0.00000 0.00000 78 2S 0.00000 0.16039 0.00000 0.00000 0.00000 79 3S 0.00000 0.32526 0.00000 0.00000 0.00000 80 4PX 0.04610 0.00000 0.00000 -0.17034 0.00000 81 4PY 0.00000 0.00000 -0.17034 0.00000 0.00000 82 4PZ 0.00000 0.34252 0.00000 0.00000 0.00000 83 5PX 0.01040 0.00000 0.00000 -0.04628 0.00000 84 5PY 0.00000 0.00000 -0.04628 0.00000 0.00000 85 5PZ 0.00000 0.06441 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0.00000 -0.00000 0.00000 128 5PX 0.00000 0.00000 -0.00320 0.03221 -0.01102 129 5PY 0.00002 0.00000 -0.00000 0.00000 -0.00000 130 5PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 116 117 118 119 120 116 4PX 0.68380 117 4PY -0.00000 0.37042 118 4PZ -0.00000 0.00000 0.37042 119 5PX -0.00297 0.00000 0.00000 0.05768 120 5PY 0.00000 0.04908 -0.00000 -0.00000 0.02912 121 5PZ 0.00000 -0.00000 0.04908 -0.00000 -0.00000 122 13 O 1S -0.00487 -0.00000 0.00000 -0.00093 -0.00000 123 2S 0.06027 0.00000 -0.00000 0.01533 0.00000 124 3S 0.00817 0.00000 -0.00000 0.03319 0.00000 125 4PX 0.17550 0.00000 0.00000 -0.00043 -0.00000 126 4PY 0.00000 0.06212 -0.00000 -0.00000 0.01700 127 4PZ 0.00000 -0.00000 0.06212 -0.00000 0.00000 128 5PX 0.02153 0.00000 0.00000 0.00364 0.00000 129 5PY 0.00000 0.05517 -0.00000 0.00000 0.01954 130 5PZ 0.00000 -0.00000 0.05517 0.00000 0.00000 121 122 123 124 125 121 5PZ 0.02912 122 13 O 1S 0.00000 2.11720 123 2S -0.00000 -0.06908 0.58453 124 3S -0.00000 -0.04592 0.41470 0.51406 125 4PX -0.00000 0.00000 0.00000 0.00000 0.82029 126 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4PZ 0.01700 0.00000 0.00000 0.00000 0.00000 128 5PX 0.00000 0.00000 0.00000 0.00000 0.10258 129 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 5PZ 0.01954 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 4PY 0.86392 127 4PZ -0.00000 0.86392 128 5PX 0.00000 0.00000 0.05779 129 5PY 0.18499 0.00000 0.00000 0.15855 130 5PZ 0.00000 0.18499 0.00000 0.00000 0.15855 Gross orbital populations: 1 1 1 V 1S 0.47410 2 2S 2.00172 3 3S 0.03926 4 4PX 2.00623 5 4PY 2.00623 6 4PZ 2.00623 7 5PX 0.14370 8 5PY 0.14370 9 5PZ 0.14370 10 6PX 0.02802 11 6PY 0.02802 12 6PZ 0.02802 13 7D 0 0.36385 14 7D+1 0.67354 15 7D-1 0.67354 16 7D+2 0.36385 17 7D-2 0.67354 18 8D 0 0.24916 19 8D+1 0.39896 20 8D-1 0.39896 21 8D+2 0.24916 22 8D-2 0.39896 23 2 C 1S 1.99850 24 2S 0.87192 25 3S 0.53636 26 4PX 0.58472 27 4PY 0.58472 28 4PZ 0.95410 29 5PX 0.12902 30 5PY 0.12902 31 5PZ 0.05127 32 3 O 1S 1.99921 33 2S 0.97086 34 3S 0.86577 35 4PX 1.12487 36 4PY 1.12487 37 4PZ 1.14999 38 5PX 0.40509 39 5PY 0.40509 40 5PZ 0.19923 41 4 C 1S 1.99850 42 2S 0.87192 43 3S 0.53636 44 4PX 0.58472 45 4PY 0.95410 46 4PZ 0.58472 47 5PX 0.12902 48 5PY 0.05127 49 5PZ 0.12902 50 5 O 1S 1.99921 51 2S 0.97086 52 3S 0.86577 53 4PX 1.12487 54 4PY 1.14999 55 4PZ 1.12487 56 5PX 0.40509 57 5PY 0.19923 58 5PZ 0.40509 59 6 C 1S 1.99850 60 2S 0.87192 61 3S 0.53636 62 4PX 0.95410 63 4PY 0.58472 64 4PZ 0.58472 65 5PX 0.05127 66 5PY 0.12902 67 5PZ 0.12902 68 7 O 1S 1.99921 69 2S 0.97086 70 3S 0.86577 71 4PX 1.14999 72 4PY 1.12487 73 4PZ 1.12487 74 5PX 0.19923 75 5PY 0.40509 76 5PZ 0.40509 77 8 C 1S 1.99850 78 2S 0.87192 79 3S 0.53636 80 4PX 0.58472 81 4PY 0.58472 82 4PZ 0.95410 83 5PX 0.12902 84 5PY 0.12902 85 5PZ 0.05127 86 9 O 1S 1.99921 87 2S 0.97086 88 3S 0.86577 89 4PX 1.12487 90 4PY 1.12487 91 4PZ 1.14999 92 5PX 0.40509 93 5PY 0.40509 94 5PZ 0.19923 95 10 C 1S 1.99850 96 2S 0.87192 97 3S 0.53636 98 4PX 0.58472 99 4PY 0.95410 100 4PZ 0.58472 101 5PX 0.12902 102 5PY 0.05127 103 5PZ 0.12902 104 11 O 1S 1.99921 105 2S 0.97086 106 3S 0.86577 107 4PX 1.12487 108 4PY 1.14999 109 4PZ 1.12487 110 5PX 0.40509 111 5PY 0.19923 112 5PZ 0.40509 113 12 C 1S 1.99850 114 2S 0.87192 115 3S 0.53636 116 4PX 0.95410 117 4PY 0.58472 118 4PZ 0.58472 119 5PX 0.05127 120 5PY 0.12902 121 5PZ 0.12902 122 13 O 1S 1.99921 123 2S 0.97086 124 3S 0.86577 125 4PX 1.14999 126 4PY 1.12487 127 4PZ 1.12487 128 5PX 0.19923 129 5PY 0.40509 130 5PZ 0.40509 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 V 11.974528 0.223257 0.029729 0.223257 0.029729 0.223257 2 C 0.223257 5.140789 0.544918 -0.009034 -0.003392 -0.009034 3 O 0.029729 0.544918 7.683343 -0.003392 0.000123 -0.003392 4 C 0.223257 -0.009034 -0.003392 5.140789 0.544918 -0.009034 5 O 0.029729 -0.003392 0.000123 0.544918 7.683343 -0.003392 6 C 0.223257 -0.009034 -0.003392 -0.009034 -0.003392 5.140789 7 O 0.029729 -0.003392 0.000123 -0.003392 0.000123 0.544918 8 C 0.223257 -0.019696 0.000057 -0.009034 -0.003392 -0.009034 9 O 0.029729 0.000057 -0.000000 -0.003392 0.000123 -0.003392 10 C 0.223257 -0.009034 -0.003392 -0.019696 0.000057 -0.009034 11 O 0.029729 -0.003392 0.000123 0.000057 -0.000000 -0.003392 12 C 0.223257 -0.009034 -0.003392 -0.009034 -0.003392 -0.019696 13 O 0.029729 -0.003392 0.000123 -0.003392 0.000123 0.000057 7 8 9 10 11 12 1 V 0.029729 0.223257 0.029729 0.223257 0.029729 0.223257 2 C -0.003392 -0.019696 0.000057 -0.009034 -0.003392 -0.009034 3 O 0.000123 0.000057 -0.000000 -0.003392 0.000123 -0.003392 4 C -0.003392 -0.009034 -0.003392 -0.019696 0.000057 -0.009034 5 O 0.000123 -0.003392 0.000123 0.000057 -0.000000 -0.003392 6 C 0.544918 -0.009034 -0.003392 -0.009034 -0.003392 -0.019696 7 O 7.683343 -0.003392 0.000123 -0.003392 0.000123 0.000057 8 C -0.003392 5.140789 0.544918 -0.009034 -0.003392 -0.009034 9 O 0.000123 0.544918 7.683343 -0.003392 0.000123 -0.003392 10 C -0.003392 -0.009034 -0.003392 5.140789 0.544918 -0.009034 11 O 0.000123 -0.003392 0.000123 0.544918 7.683343 -0.003392 12 C 0.000057 -0.009034 -0.003392 -0.009034 -0.003392 5.140789 13 O -0.000000 -0.003392 0.000123 -0.003392 0.000123 0.544918 13 1 V 0.029729 2 C -0.003392 3 O 0.000123 4 C -0.003392 5 O 0.000123 6 C 0.000057 7 O -0.000000 8 C -0.003392 9 O 0.000123 10 C -0.003392 11 O 0.000123 12 C 0.544918 13 O 7.683343 Mulliken charges: 1 1 V -0.492444 2 C 0.160380 3 O -0.244973 4 C 0.160380 5 O -0.244973 6 C 0.160380 7 O -0.244973 8 C 0.160380 9 O -0.244973 10 C 0.160380 11 O -0.244973 12 C 0.160380 13 O -0.244973 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 V -0.492444 2 C 0.160380 3 O -0.244973 4 C 0.160380 5 O -0.244973 6 C 0.160380 7 O -0.244973 8 C 0.160380 9 O -0.244973 10 C 0.160380 11 O -0.244973 12 C 0.160380 13 O -0.244973 Electronic spatial extent (au): = 2390.4697 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= -103.1750 YY= -103.1750 ZZ= -103.1750 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= -1271.6470 YYYY= -1271.6470 ZZZZ= -1271.6470 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -317.0109 XXZZ= -317.0109 YYZZ= -317.0109 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 7.632681192478D+02 E-N=-3.291587630563D+03 KE= 7.091022421745D+02 Symmetry AG KE= 3.172340458000D+02 Symmetry B1G KE= 1.281742000671D+01 Symmetry B2G KE= 1.281742000671D+01 Symmetry B3G KE= 1.281742000671D+01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.178053121181D+02 Symmetry B2U KE= 1.178053121181D+02 Symmetry B3U KE= 1.178053121181D+02 Orbital energies and kinetic energies (alpha): 1 2 45 (T1U)--O -0.248266 2.011445 46 (T1U)--O -0.248266 2.011445 47 (T2G)--O -0.077284 2.552137 48 (T2G)--O -0.077284 2.552137 49 (T2G)--O -0.077284 2.552137 50 (T1U)--V 0.083360 2.013464 51 (T1U)--V 0.083360 2.013464 52 (T1U)--V 0.083360 2.013464 53 (T2U)--V 0.102066 2.031201 54 (T2U)--V 0.102066 2.031201 Total kinetic energy from orbitals= 7.091022421745D+02 1\1\GINC-COMPUTE-0-33\FOpt\RB3LYP\LANL2DZ\C6O6V1(1-)\KATHY\30-Aug-2020 \0\\# opt b3lyp/lanl2dz pop=regular geom=connectivity\\Title Card Requ ired\\-1,1\V,-0.49995714,0.72916666,0.0065448\C,-0.49995714,-1.2072047 766,0.0065448\O,-0.49995714,-2.3999144746,0.0065448\C,1.4364142966,0.7 2916666,0.0065448\O,2.6291239946,0.72916666,0.0065448\C,-0.49995714,0. 72916666,-1.9298266366\O,-0.49995714,0.72916666,-3.1225363346\C,-0.499 95714,2.6655380966,0.0065448\O,-0.49995714,3.8582477946,0.0065448\C,-2 .4363285766,0.72916666,0.0065448\O,-3.6290382746,0.72916666,0.0065448\ C,-0.49995714,0.72916666,1.9429162366\O,-0.49995714,0.72916666,3.13562 59346\\Version=ES64L-G16RevA.03\State=1-A1G\HF=-751.3806585\RMSD=2.509 e-09\RMSF=4.005e-05\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=OH [O(V1),3C4(O1C1.C1O1)]\\@ IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 1 minutes 3.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 2.8 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 30 10:14:16 2020.