Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33277/Gau-1495659.inp" -scrdir="/scratch/webmo-1704971/33277/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1495660. Copyright (c) 1988-2019, 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). 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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 C.01, 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, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 20-Mar-2023 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----------- V (doublet) ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 V Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry V(2) Framework group OH[O(V)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2268780000D+06 0.5597979051D-03 0.3389960000D+05 0.4411207493D-02 0.7720240000D+04 0.2277257878D-01 0.2191530000D+04 0.9176207261D-01 0.7191690000D+03 0.2906470724D+00 0.2620860000D+03 0.6775569925D+00 S 1 1.00 0.000000000000 0.1036530000D+03 0.1000000000D+01 S 1 1.00 0.000000000000 0.4325480000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1350880000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.5567150000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1451740000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5744450000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.9282000000D-01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3553200000D-01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1066000000D-01 0.1000000000D+01 P 5 1.00 0.000000000000 0.1398430000D+04 0.3120006131D-02 0.3315710000D+03 0.2529537681D-01 0.1070020000D+03 0.1185019151D+00 0.4031830000D+02 0.3518025604D+00 0.1646350000D+02 0.6214060809D+00 P 1 1.00 0.000000000000 0.7023520000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.2790250000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1146090000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.4472720000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1112480000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3637800000D-01 0.1000000000D+01 D 3 1.00 0.000000000000 0.3022120000D+02 0.5345792114D-01 0.8272180000D+01 0.2884372767D+00 0.2758230000D+01 0.7838768120D+00 D 1 1.00 0.000000000000 0.9421370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.3052980000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.8200000000D-01 0.1000000000D+01 F 1 1.00 0.000000000000 0.1560000000D+01 0.1000000000D+01 F 1 1.00 0.000000000000 0.3900000000D+00 0.1000000000D+01 **** There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 13 symmetry adapted cartesian basis functions of B3U symmetry. There are 18 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of B1U symmetry. There are 11 symmetry adapted basis functions of B2U symmetry. There are 11 symmetry adapted basis functions of B3U symmetry. 65 basis functions, 104 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 65 RedAO= T EigKep= 1.08D-02 NBF= 18 4 4 4 2 11 11 11 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 4 4 2 11 11 11 ExpMin= 1.07D-02 ExpMax= 2.27D+05 ExpMxC= 7.72D+03 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: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) Virtual (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) Virtual (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4272144. 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. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(UB3LYP) = -943.829068805 A.U. after 22 cycles NFock= 22 Conv=0.85D-09 -V/T= 2.0010 = 0.0000 = 0.0000 = 0.5000 = 1.6053 S= 0.8621 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.6053, after 0.7666 SCF density gives NOpUse= 8 NOpAll= 48. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (?A) (?B) (?B) (?B) (?C) (?A) (?C) Virtual (?A) (?C) (?A) (?B) (?B) (?B) (?A) (?A) (?B) (?C) (?B) (?B) (?A) (?C) (?C) (?A) (?C) (?A) (?C) (?C) (?A) (?B) (?B) (?B) (A2U) (?B) (?B) (?B) (?B) (?B) (?B) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) (?B) (?B) (?B) (A2U) (?B) (?B) (?B) (?B) (?B) (?B) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (?A) (?B) Virtual (?B) (?C) (?C) (?A) (?C) (?A) (?B) (?A) (?A) (?C) (?C) (?C) (?B) (?B) (?A) (?A) (?B) (?B) (?B) (?A) (?A) (?B) (?C) (?C) (A2U) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (A1G) (T2G) (T2G) (EG) (EG) (T2G) (?D) (?D) (A2U) (?D) (?D) (?D) (?D) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -196.79474 -22.15237 -18.67756 -18.65861 -18.65436 Alpha occ. eigenvalues -- -2.58225 -1.64543 -1.60676 -1.60256 -0.19025 Alpha occ. eigenvalues -- -0.18486 -0.15727 Alpha virt. eigenvalues -- -0.10870 -0.05253 -0.03138 -0.02714 -0.01716 Alpha virt. eigenvalues -- -0.01461 0.00630 0.14645 0.15320 0.16610 Alpha virt. eigenvalues -- 0.16636 0.16809 0.16926 0.17237 0.18189 Alpha virt. eigenvalues -- 0.19316 0.98810 0.98819 1.00952 1.01792 Alpha virt. eigenvalues -- 1.03432 1.09472 1.09956 1.11034 1.11067 Alpha virt. eigenvalues -- 1.12145 1.12905 1.13151 1.25955 1.28477 Alpha virt. eigenvalues -- 1.28817 2.04319 4.16687 4.16936 4.19889 Alpha virt. eigenvalues -- 4.19938 4.22065 4.28553 4.28998 4.29885 Alpha virt. eigenvalues -- 4.30733 4.31353 4.33537 4.33613 6.18457 Alpha virt. eigenvalues -- 6.21419 6.22268 19.61344 26.94844 26.97256 Alpha virt. eigenvalues -- 26.98041 118.20012 643.50422 Beta occ. eigenvalues -- -196.79599 -22.13201 -18.65270 -18.64836 -18.63833 Beta occ. eigenvalues -- -2.51889 -1.56113 -1.55183 -1.53767 -0.16316 Beta occ. eigenvalues -- -0.13078 Beta virt. eigenvalues -- -0.03716 -0.03262 -0.02628 -0.02341 -0.02257 Beta virt. eigenvalues -- -0.01489 -0.00769 0.00587 0.14708 0.15505 Beta virt. eigenvalues -- 0.16305 0.16697 0.16916 0.18040 0.18546 Beta virt. eigenvalues -- 0.18950 0.19198 1.01296 1.02295 1.03381 Beta virt. eigenvalues -- 1.04032 1.04632 1.11640 1.11758 1.12075 Beta virt. eigenvalues -- 1.12739 1.12859 1.14405 1.14561 1.28951 Beta virt. eigenvalues -- 1.30254 1.30707 2.07583 4.21667 4.22537 Beta virt. eigenvalues -- 4.23071 4.24343 4.24892 4.34526 4.35052 Beta virt. eigenvalues -- 4.35906 4.36491 4.36647 4.37816 4.37865 Beta virt. eigenvalues -- 6.24127 6.24193 6.26150 19.64487 26.98325 Beta virt. eigenvalues -- 26.99139 27.00581 118.20954 643.50493 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -196.79474 -22.15237 -18.67756 -18.65861 -18.65436 1 1 V 1S 0.44682 -0.14679 0.00000 0.00000 0.00000 2 2S 0.41374 -0.22782 0.00000 0.00000 0.00000 3 3S 0.23518 -0.12014 0.00000 0.00000 0.00000 4 4S 0.01834 0.48108 0.00000 0.00000 0.00000 5 5S -0.00363 0.62690 0.00000 0.00000 0.00000 6 6S 0.00110 0.06146 0.00000 0.00000 0.00000 7 7S -0.00052 -0.01500 0.00000 0.00000 0.00000 8 8S 0.00018 0.00422 0.00000 0.00000 0.00000 9 9S -0.00012 -0.00274 0.00000 0.00000 0.00000 10 10S 0.00003 0.00077 0.00000 0.00000 0.00000 11 11PX 0.00000 0.00000 0.00000 0.68512 0.00000 12 11PY 0.00000 0.00000 0.68469 0.00000 0.00000 13 11PZ 0.00000 0.00000 0.00000 0.00000 0.68514 14 12PX 0.00000 0.00000 0.00000 0.35102 0.00000 15 12PY 0.00000 0.00000 0.35137 0.00000 0.00000 16 12PZ 0.00000 0.00000 0.00000 0.00000 0.35098 17 13PX 0.00000 0.00000 0.00000 0.08366 0.00000 18 13PY 0.00000 0.00000 0.08384 0.00000 0.00000 19 13PZ 0.00000 0.00000 0.00000 0.00000 0.08366 20 14PX 0.00000 0.00000 0.00000 -0.00783 0.00000 21 14PY 0.00000 0.00000 -0.00783 0.00000 0.00000 22 14PZ 0.00000 0.00000 0.00000 0.00000 -0.00781 23 15PX 0.00000 0.00000 0.00000 0.00328 0.00000 24 15PY 0.00000 0.00000 0.00334 0.00000 0.00000 25 15PZ 0.00000 0.00000 0.00000 0.00000 0.00332 26 16PX 0.00000 0.00000 0.00000 -0.00098 0.00000 27 16PY 0.00000 0.00000 -0.00096 0.00000 0.00000 28 16PZ 0.00000 0.00000 0.00000 0.00000 -0.00097 29 17PX 0.00000 0.00000 0.00000 0.00036 0.00000 30 17PY 0.00000 0.00000 0.00036 0.00000 0.00000 31 17PZ 0.00000 0.00000 0.00000 0.00000 0.00036 32 18D 0 -0.00000 -0.00052 0.00000 0.00000 0.00000 33 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 18D+2 -0.00000 -0.00066 0.00000 0.00000 0.00000 36 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 19D 0 0.00000 0.00020 0.00000 0.00000 0.00000 38 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 19D+2 0.00000 0.00024 0.00000 0.00000 0.00000 41 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 20D 0 -0.00000 -0.00009 0.00000 0.00000 0.00000 43 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 20D+2 -0.00000 -0.00011 0.00000 0.00000 0.00000 46 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 21D 0 0.00000 0.00003 0.00000 0.00000 0.00000 48 21D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 21D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 21D+2 0.00000 0.00003 0.00000 0.00000 0.00000 51 21D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 22F 0 0.00000 0.00000 0.00000 0.00000 -0.00038 53 22F+1 0.00000 0.00000 0.00000 0.00013 0.00000 54 22F-1 0.00000 0.00000 0.00009 0.00000 0.00000 55 22F+2 0.00000 0.00000 0.00000 0.00000 -0.00009 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00000 0.00009 0.00000 58 22F-3 0.00000 0.00000 -0.00030 0.00000 0.00000 59 23F 0 0.00000 0.00000 0.00000 0.00000 0.00004 60 23F+1 0.00000 0.00000 0.00000 0.00001 0.00000 61 23F-1 0.00000 0.00000 0.00001 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 0.00003 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00001 0.00000 65 23F-3 0.00000 0.00000 0.00004 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -2.58225 -1.64543 -1.60676 -1.60256 -0.19025 1 1 V 1S 0.05497 0.00000 0.00000 0.00000 0.00000 2 2S 0.08940 0.00000 0.00000 0.00000 0.00000 3 3S 0.05282 0.00000 0.00000 0.00000 0.00000 4 4S -0.28071 0.00000 0.00000 0.00000 0.00000 5 5S -0.49178 0.00000 0.00000 0.00000 0.00000 6 6S 0.65609 0.00000 0.00000 0.00000 0.00000 7 7S 0.58781 0.00000 0.00000 0.00000 0.00000 8 8S 0.02415 0.00000 0.00000 0.00000 0.00000 9 9S -0.01049 0.00000 0.00000 0.00000 0.00000 10 10S 0.00257 0.00000 0.00000 0.00000 0.00000 11 11PX 0.00000 0.00000 -0.26875 0.00000 0.00000 12 11PY 0.00000 -0.26819 0.00000 0.00000 0.00000 13 11PZ 0.00000 0.00000 0.00000 -0.26844 0.00000 14 12PX 0.00000 0.00000 -0.13323 0.00000 0.00000 15 12PY 0.00000 -0.13330 0.00000 0.00000 0.00000 16 12PZ 0.00000 0.00000 0.00000 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64 65 61 23F-1 0.00000 62 23F+2 0.00000 0.00002 63 23F-2 0.00000 0.00000 0.00000 64 23F+3 0.00000 -0.00000 0.00000 0.00000 65 23F-3 0.00000 -0.00000 0.00000 -0.00000 0.00002 Gross orbital populations: Total Alpha Beta Spin 1 1 V 1S 0.85187 0.42585 0.42602 -0.00017 2 2S 0.80543 0.40272 0.40271 0.00001 3 3S 0.30342 0.15187 0.15155 0.00032 4 4S 0.88630 0.44170 0.44459 -0.00289 5 5S 1.10232 0.55228 0.55004 0.00225 6 6S 1.02972 0.50940 0.52033 -0.01093 7 7S 0.99605 0.50774 0.48831 0.01942 8 8S 0.66100 0.15774 0.50326 -0.34552 9 9S 0.57029 0.07657 0.49372 -0.41714 10 10S 0.01198 0.00314 0.00884 -0.00570 11 11PX 1.38969 0.69483 0.69486 -0.00002 12 11PY 1.38938 0.69421 0.69518 -0.00097 13 11PZ 1.38985 0.69475 0.69510 -0.00035 14 12PX 0.56042 0.28012 0.28030 -0.00017 15 12PY 0.56068 0.28059 0.28009 0.00050 16 12PZ 0.56031 0.28018 0.28013 0.00005 17 13PX 0.49871 0.25038 0.24833 0.00205 18 13PY 0.50006 0.24942 0.25063 -0.00121 19 13PZ 0.49898 0.25005 0.24893 0.00111 20 14PX 1.04665 0.52721 0.51944 0.00777 21 14PY 1.04991 0.52559 0.52432 0.00127 22 14PZ 1.04285 0.52436 0.51849 0.00587 23 15PX 0.49381 0.24301 0.25080 -0.00779 24 15PY 0.48933 0.24493 0.24440 0.00053 25 15PZ 0.49650 0.24556 0.25094 -0.00538 26 16PX 0.01129 0.00468 0.00661 -0.00193 27 16PY 0.01109 0.00543 0.00566 -0.00023 28 16PZ 0.01198 0.00526 0.00673 -0.00147 29 17PX -0.00058 -0.00023 -0.00035 0.00011 30 17PY -0.00055 -0.00025 -0.00030 0.00005 31 17PZ -0.00062 -0.00026 -0.00036 0.00010 32 18D 0 0.00873 0.00869 0.00005 0.00864 33 18D+1 0.50219 0.26544 0.23675 0.02870 34 18D-1 0.27377 0.27377 0.00000 0.27377 35 18D+2 0.19718 0.19541 0.00177 0.19363 36 18D-2 0.00000 0.00000 0.00000 0.00000 37 19D 0 0.01216 0.01211 0.00005 0.01207 38 19D+1 0.68663 0.36007 0.32656 0.03351 39 19D-1 0.37082 0.37082 0.00000 0.37082 40 19D+2 0.27002 0.26754 0.00248 0.26506 41 19D-2 0.00000 0.00000 0.00000 0.00000 42 20D 0 0.01110 0.01110 -0.00000 0.01110 43 20D+1 0.60362 0.29253 0.31109 -0.01856 44 20D-1 0.28942 0.28942 0.00000 0.28942 45 20D+2 0.22213 0.21840 0.00372 0.21468 46 20D-2 0.00000 0.00000 0.00000 0.00000 47 21D 0 0.00325 0.00324 0.00000 0.00324 48 21D+1 0.20756 0.08196 0.12560 -0.04365 49 21D-1 0.06600 0.06600 0.00000 0.06600 50 21D+2 0.05708 0.05451 0.00257 0.05193 51 21D-2 0.00000 0.00000 0.00000 0.00000 52 22F 0 0.00007 0.00006 0.00001 0.00005 53 22F+1 -0.00000 0.00000 -0.00000 0.00000 54 22F-1 0.00002 0.00000 0.00002 -0.00002 55 22F+2 0.00002 0.00001 0.00001 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00001 0.00000 0.00000 -0.00000 58 22F-3 0.00005 0.00005 0.00000 0.00004 59 23F 0 0.00004 0.00003 0.00001 0.00003 60 23F+1 0.00001 0.00000 0.00000 -0.00000 61 23F-1 0.00000 0.00000 0.00000 -0.00000 62 23F+2 0.00002 0.00000 0.00002 -0.00001 63 23F-2 0.00000 0.00000 0.00000 -0.00000 64 23F+3 0.00000 0.00000 -0.00000 0.00000 65 23F-3 0.00003 0.00003 0.00000 0.00002 Condensed to atoms (all electrons): 1 1 V 23.000000 Atomic-Atomic Spin Densities. 1 1 V 1.000000 Mulliken charges and spin densities: 1 2 1 V -0.000000 1.000000 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 V -0.000000 1.000000 Electronic spatial extent (au): = 42.1113 Charge= -0.0000 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= -18.4747 YY= -18.9858 ZZ= -19.1807 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4057 YY= -0.1054 ZZ= -0.3003 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= -46.6775 YYYY= -49.6572 ZZZZ= -46.9187 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -15.4171 XXZZ= -17.8125 YYZZ= -16.5297 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 0.000000000000D+00 E-N=-2.239477120380D+03 KE= 9.428514774327D+02 Symmetry AG KE= 6.194907024195D+02 Symmetry B1G KE= 4.576661909318D-32 Symmetry B2G KE= 7.858764167499D+00 Symmetry B3G KE= 4.249438604702D+00 Symmetry AU KE= 3.743942953663D-36 Symmetry B1U KE= 1.037487086229D+02 Symmetry B2U KE= 1.037552354829D+02 Symmetry B3U KE= 1.037486281352D+02 Symmetry AG SP= 1.369171726651D-14 Symmetry B1G SP= 7.313644240143D-33 Symmetry B2G SP= 1.005615252985D-15 Symmetry B3G SP= 1.000000000000D+00 Symmetry AU SP=-2.609727428763D-38 Symmetry B1U SP= 2.256895042895D-15 Symmetry B2U SP= 1.802237931104D-15 Symmetry B3U SP=-1.657095423046D-14 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -196.794742 253.647165 2 (A1G)--O -22.152373 44.770010 3 (T1U)--O -18.677556 43.858008 4 (T1U)--O -18.658614 43.889653 5 (T1U)--O -18.654362 43.890708 6 O -2.582253 9.230924 7 O -1.645427 7.980107 8 O -1.606765 8.007625 9 O -1.602559 7.986806 10 O -0.190252 4.249439 11 O -0.184859 3.405324 12 O -0.157269 4.129105 13 V -0.108703 1.480511 14 V -0.052526 3.686124 15 V -0.031384 3.586324 16 V -0.027144 0.372805 17 V -0.017160 0.321586 18 V -0.014614 0.311692 19 V 0.006304 0.143703 20 V 0.146450 0.880372 21 V 0.153196 0.921435 22 V 0.166102 0.956494 23 V 0.166357 0.940519 24 V 0.168088 0.940750 25 V 0.169255 1.010193 26 V 0.172365 1.030637 27 V 0.181889 1.309232 28 V 0.193156 1.368171 29 V 0.988100 3.887476 30 V 0.988190 3.909051 31 V 1.009524 3.926866 32 V 1.017922 4.033186 33 V 1.034321 4.054460 34 V 1.094721 1.792967 35 V 1.099560 1.793543 36 V 1.110338 1.778081 37 (A2U)--V 1.110674 1.778072 38 V 1.121448 1.792991 39 V 1.129054 1.776388 40 V 1.131510 1.788278 41 V 1.259554 5.320395 42 V 1.284768 5.359455 43 V 1.288166 5.347480 44 (T2G)--V 2.043188 10.315990 45 (T2G)--V 4.166875 13.380541 46 (T2G)--V 4.169358 13.368705 47 (T2G)--V 4.198891 13.433573 48 (T2G)--V 4.199385 13.375506 49 (T2G)--V 4.220651 13.441401 50 V 4.285531 7.486130 51 V 4.289981 7.486658 52 V 4.298851 7.486721 53 (A2U)--V 4.307331 7.486652 54 V 4.313533 7.487447 55 V 4.335366 7.488608 56 V 4.336126 7.488755 57 V 6.184571 19.263179 58 V 6.214191 19.261048 59 V 6.222677 19.263563 60 (A1G)--V 19.613444 67.750950 61 (T1U)--V 26.948441 80.814312 62 (T1U)--V 26.972561 80.790860 63 (T1U)--V 26.980414 80.784089 64 (A1G)--V 118.200120 276.905223 65 (A1G)--V 643.504217 1288.776481 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -196.795992 253.648861 2 (A1G)--O -22.132013 44.834435 3 (T1U)--O -18.652703 43.934246 4 (T1U)--O -18.648355 43.935948 5 (T1U)--O -18.638326 43.950229 6 (A1G)--O -2.518888 9.209010 7 (T1U)--O -1.561129 7.915402 8 (T1U)--O -1.551834 7.982875 9 (T1U)--O -1.537669 7.920966 10 O -0.163155 0.744973 11 O -0.130780 3.729659 12 V -0.037165 3.418891 13 V -0.032624 0.369371 14 V -0.026285 0.342093 15 V -0.023413 3.256999 16 V -0.022570 0.320241 17 V -0.014893 3.136938 18 V -0.007687 3.139201 19 V 0.005873 0.161136 20 V 0.147079 0.865182 21 V 0.155049 0.890118 22 V 0.163054 0.906208 23 V 0.166968 0.909686 24 V 0.169160 1.260907 25 V 0.180401 1.515213 26 V 0.185459 1.614380 27 V 0.189502 1.685494 28 V 0.191983 1.733806 29 V 1.012955 4.054564 30 V 1.022948 4.086905 31 V 1.033811 4.115166 32 V 1.040316 4.142646 33 V 1.046322 4.145777 34 V 1.116397 1.772910 35 V 1.117578 1.783261 36 (A2U)--V 1.120753 1.772175 37 V 1.127388 1.778333 38 V 1.128587 1.772719 39 V 1.144046 1.772571 40 V 1.145606 1.774047 41 V 1.289512 5.398151 42 V 1.302535 5.369172 43 V 1.307073 5.394947 44 (A1G)--V 2.075831 10.349734 45 (T2G)--V 4.216668 13.441105 46 (T2G)--V 4.225368 13.416984 47 (EG)--V 4.230713 13.432453 48 (EG)--V 4.243426 13.468472 49 (T2G)--V 4.248922 13.443330 50 V 4.345265 7.491705 51 V 4.350516 7.492274 52 (A2U)--V 4.359061 7.492548 53 V 4.364906 7.492705 54 V 4.366471 7.492986 55 V 4.378162 7.493731 56 V 4.378649 7.493367 57 (T1U)--V 6.241269 19.285536 58 (T1U)--V 6.241931 19.267138 59 (T1U)--V 6.261500 19.283343 60 (A1G)--V 19.644871 67.726443 61 (T1U)--V 26.983251 80.769138 62 (T1U)--V 26.991387 80.766037 63 (T1U)--V 27.005810 80.751191 64 (A1G)--V 118.209543 276.890867 65 (A1G)--V 643.504927 1288.773606 Total kinetic energy from orbitals= 9.428514774327D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 V(51) -2.14738 -2529.20708 -902.48398 -843.65267 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.888172 0.984353 -0.096180 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.8882 -124.869 -44.556 -41.652 1.0000 0.0000 0.0000 1 V(51) Bbb -0.0962 -13.522 -4.825 -4.510 0.0000 0.0000 1.0000 Bcc 0.9844 138.391 49.381 46.162 -0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: V (doublet) Storage needed: 13325 in NPA, 21777 in NBO ( 104857591 available) GSVD: LWork= -569 too small for GESVD, short by 9734 words or 9734 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 V 1 S Cor( 1S) 2.00000 2 V 1 S Cor( 2S) 2.00000 3 V 1 S Cor( 3S) 1.99992 4 V 1 S Val( 4S) 1.21724 5 V 1 S Ryd( 5S) 0.00120 6 V 1 S Ryd( 6S) 0.00000 7 V 1 S Ryd( 8S) 0.00000 8 V 1 S Ryd( 7S) 0.00000 9 V 1 S Ryd(10S) 0.00000 10 V 1 S Ryd( 9S) 0.00000 11 V 1 px Cor( 2p) 2.00000 12 V 1 px Cor( 3p) 1.99995 13 V 1 px Val( 4p) 0.00004 14 V 1 px Ryd( 5p) 0.00000 15 V 1 px Ryd( 6p) 0.00000 16 V 1 px Ryd( 7p) 0.00000 17 V 1 px Ryd( 8p) 0.00000 18 V 1 py Cor( 2p) 2.00000 19 V 1 py Cor( 3p) 1.99989 20 V 1 py Val( 4p) 0.00001 21 V 1 py Ryd( 5p) 0.00000 22 V 1 py Ryd( 6p) 0.00000 23 V 1 py Ryd( 8p) 0.00000 24 V 1 py Ryd( 7p) 0.00000 25 V 1 pz Cor( 2p) 2.00000 26 V 1 pz Cor( 3p) 1.99983 27 V 1 pz Val( 4p) 0.00002 28 V 1 pz Ryd( 5p) 0.00000 29 V 1 pz Ryd( 6p) 0.00000 30 V 1 pz Ryd( 8p) 0.00000 31 V 1 pz Ryd( 7p) 0.00000 32 V 1 dxy Val( 3d) 0.00000 33 V 1 dxy Ryd( 4d) 0.00000 34 V 1 dxy Ryd( 6d) 0.00000 35 V 1 dxy Ryd( 5d) 0.00000 36 V 1 dxz Val( 3d) 1.99561 37 V 1 dxz Ryd( 4d) 0.00438 38 V 1 dxz Ryd( 5d) 0.00001 39 V 1 dxz Ryd( 6d) 0.00000 40 V 1 dyz Val( 3d) 0.99837 41 V 1 dyz Ryd( 4d) 0.00162 42 V 1 dyz Ryd( 5d) 0.00000 43 V 1 dyz Ryd( 6d) 0.00000 44 V 1 dx2y2 Val( 3d) 0.74541 45 V 1 dx2y2 Ryd( 4d) 0.00098 46 V 1 dx2y2 Ryd( 5d) 0.00001 47 V 1 dx2y2 Ryd( 6d) 0.00000 48 V 1 dz2 Val( 3d) 0.03516 49 V 1 dz2 Ryd( 4d) 0.00005 50 V 1 dz2 Ryd( 5d) 0.00001 51 V 1 dz2 Ryd( 6d) 0.00000 52 V 1 f(0) Ryd( 4f) 0.00010 53 V 1 f(0) Ryd( 5f) 0.00000 54 V 1 f(C1) Ryd( 4f) 0.00000 55 V 1 f(C1) Ryd( 5f) 0.00000 56 V 1 f(S1) Ryd( 4f) 0.00002 57 V 1 f(S1) Ryd( 5f) 0.00000 58 V 1 f(C2) Ryd( 4f) 0.00004 59 V 1 f(C2) Ryd( 5f) 0.00000 60 V 1 f(S2) Ryd( 5f) 0.00000 61 V 1 f(S2) Ryd( 4f) 0.00000 62 V 1 f(C3) Ryd( 4f) 0.00000 63 V 1 f(C3) Ryd( 5f) 0.00000 64 V 1 f(S3) Ryd( 4f) 0.00008 65 V 1 f(S3) Ryd( 5f) 0.00000 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- V 1 -0.00000 17.99958 4.99187 0.00854 23.00000 ======================================================================= * Total * -0.00000 17.99958 4.99187 0.00854 23.00000 Natural Population -------------------------------------------------------- Core 17.99958 ( 99.9977% of 18) Valence 4.99187 ( 99.8375% of 5) Natural Minimal Basis 22.99146 ( 99.9629% of 23) Natural Rydberg Basis 0.00854 ( 0.0371% of 23) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- V 1 [core]4S( 1.22)3d( 3.77)4d( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 V 1 S Cor( 1S) 1.00000 -196.79377 2 V 1 S Cor( 2S) 1.00000 -22.11468 3 V 1 S Cor( 3S) 0.99996 -2.62058 4 V 1 S Val( 4S) 0.22807 -0.12570 5 V 1 S Ryd( 5S) 0.00098 0.15500 6 V 1 S Ryd( 7S) 0.00000 13.94519 7 V 1 S Ryd(10S) 0.00000 505.32526 8 V 1 S Ryd( 6S) 0.00000 3.90559 9 V 1 S Ryd( 9S) 0.00000 236.90782 10 V 1 S Ryd( 8S) 0.00000 23.27431 11 V 1 px Cor( 2p) 1.00000 -18.64538 12 V 1 px Cor( 3p) 0.99998 -1.61995 13 V 1 px Val( 4p) 0.00002 0.43089 14 V 1 px Ryd( 6p) 0.00000 5.28200 15 V 1 px Ryd( 5p) 0.00000 5.10765 16 V 1 px Ryd( 8p) 0.00000 13.97204 17 V 1 px Ryd( 7p) 0.00000 9.83236 18 V 1 py Cor( 2p) 1.00000 -18.66402 19 V 1 py Cor( 3p) 0.99992 -1.65864 20 V 1 py Val( 4p) 0.00000 0.39917 21 V 1 py Ryd( 6p) 0.00000 5.25538 22 V 1 py Ryd( 5p) 0.00000 5.08827 23 V 1 py Ryd( 8p) 0.00000 13.95397 24 V 1 py Ryd( 7p) 0.00000 9.82076 25 V 1 pz Cor( 2p) 1.00000 -18.64108 26 V 1 pz Cor( 3p) 0.99989 -1.61537 27 V 1 pz Val( 4p) 0.00000 0.43037 28 V 1 pz Ryd( 6p) 0.00000 5.28817 29 V 1 pz Ryd( 5p) 0.00000 5.10899 30 V 1 pz Ryd( 8p) 0.00000 13.97702 31 V 1 pz Ryd( 7p) 0.00000 9.83490 32 V 1 dxy Val( 3d) 0.00000 -0.05093 33 V 1 dxy Ryd( 4d) 0.00000 0.25357 34 V 1 dxy Ryd( 5d) 0.00000 1.03316 35 V 1 dxy Ryd( 6d) 0.00000 4.11038 36 V 1 dxz Val( 3d) 0.99986 -0.15719 37 V 1 dxz Ryd( 4d) 0.00013 0.24164 38 V 1 dxz Ryd( 5d) 0.00001 1.02663 39 V 1 dxz Ryd( 6d) 0.00000 4.11293 40 V 1 dyz Val( 3d) 0.99837 -0.18957 41 V 1 dyz Ryd( 4d) 0.00162 0.22979 42 V 1 dyz Ryd( 5d) 0.00000 1.00817 43 V 1 dyz Ryd( 6d) 0.00000 4.08492 44 V 1 dx2y2 Val( 3d) 0.73548 -0.16060 45 V 1 dx2y2 Ryd( 4d) 0.00037 0.23572 46 V 1 dx2y2 Ryd( 5d) 0.00001 1.01064 47 V 1 dx2y2 Ryd( 6d) 0.00000 4.08401 48 V 1 dz2 Val( 3d) 0.03511 -0.03498 49 V 1 dz2 Ryd( 4d) 0.00002 0.26390 50 V 1 dz2 Ryd( 5d) 0.00001 1.04600 51 V 1 dz2 Ryd( 6d) 0.00000 4.12872 52 V 1 f(0) Ryd( 4f) 0.00009 2.45718 53 V 1 f(0) Ryd( 5f) 0.00000 2.99996 54 V 1 f(C1) Ryd( 4f) 0.00000 2.46058 55 V 1 f(C1) Ryd( 5f) 0.00000 3.00334 56 V 1 f(S1) Ryd( 4f) 0.00000 2.43071 57 V 1 f(S1) Ryd( 5f) 0.00000 2.98203 58 V 1 f(C2) Ryd( 4f) 0.00002 2.41690 59 V 1 f(C2) Ryd( 5f) 0.00000 2.97437 60 V 1 f(S2) Ryd( 4f) 0.00000 2.43365 61 V 1 f(S2) Ryd( 5f) 0.00000 2.98435 62 V 1 f(C3) Ryd( 4f) 0.00000 2.43057 63 V 1 f(C3) Ryd( 5f) 0.00000 2.97912 64 V 1 f(S3) Ryd( 4f) 0.00007 2.43186 65 V 1 f(S3) Ryd( 5f) 0.00000 2.98065 WARNING: Population inversion found on atom V 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- V 1 -0.50000 8.99975 2.99691 0.00334 12.00000 ======================================================================= * Total * -0.50000 8.99975 2.99691 0.00334 12.00000 Natural Population -------------------------------------------------------- Core 8.99975 ( 99.9972% of 9) Valence 2.99691 ( 99.8971% of 3) Natural Minimal Basis 11.99666 ( 99.9722% of 12) Natural Rydberg Basis 0.00334 ( 0.0278% of 12) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- V 1 [core]4S( 0.23)3d( 2.77) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 11.99975 0.00025 9 0 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 8.99975 ( 99.997% of 9) Valence Lewis 3.00000 (100.000% of 3) ================== ============================ Total Lewis 11.99975 ( 99.998% of 12) ----------------------------------------------------- Valence non-Lewis 0.00025 ( 0.002% of 12) Rydberg non-Lewis 0.00000 ( 0.000% of 12) ================== ============================ Total non-Lewis 0.00025 ( 0.002% of 12) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1) V 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) CR ( 2) V 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99996) CR ( 3) V 1 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.00000) CR ( 4) V 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99998) CR ( 5) V 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.00000) CR ( 6) V 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.99992) CR ( 7) V 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.00000) CR ( 8) V 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.99989) CR ( 9) V 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.00000) LP ( 1) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0115 -0.0030 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.00000) LP ( 2) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0403 0.0003 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.00000) LP ( 3) V 1 s( 22.90%)p 0.00( 0.00%)d 3.37( 77.10%) -0.0000 0.0000 -0.0000 0.4776 0.0313 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.8576 0.0191 -0.0030 -0.0003 -0.1873 -0.0034 -0.0024 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 13. (0.00011) LP*( 4) V 1 s( 0.00%)p 1.00( 2.29%)d 0.00( 0.00%) f42.69( 97.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1494 0.0140 -0.0191 -0.0044 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9014 -0.0188 0.0000 0.0000 0.0000 0.0000 0.4023 -0.0494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.00008) LP*( 5) V 1 s( 0.00%)p 1.00( 2.90%)d 0.00( 0.00%) f33.50( 97.10%) 15. (0.00004) LP*( 6) V 1 s( 1.11%)p 0.00( 0.00%)d89.14( 98.89%) 16. (0.00002) LP*( 7) V 1 s( 0.00%)p 1.00( 84.28%)d 0.00( 0.00%) f 0.19( 15.72%) 17. (0.00000) LP*( 8) V 1 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.02%) 18. (0.00000) LP*( 9) V 1 s(100.00%) 19. (0.00000) RY*( 1) V 1 s(100.00%) 20. (0.00000) RY*( 2) V 1 s( 77.16%)p 0.00( 0.00%)d 0.30( 22.84%) 21. (0.00000) RY*( 3) V 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.00%) f 0.00( 0.03%) 22. (0.00000) RY*( 4) V 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.00%) f 0.00( 0.04%) 23. (0.00000) RY*( 5) V 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 24. (0.00000) RY*( 6) V 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 25. (0.00000) RY*( 7) V 1 s( 0.00%)p 1.00( 97.55%)d 0.00( 0.00%) f 0.03( 2.45%) 26. (0.00000) RY*( 8) V 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.00%) f 0.00( 0.31%) 27. (0.00000) RY*( 9) V 1 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.00%) f 0.00( 0.14%) 28. (0.00000) RY*(10) V 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 29. (0.00000) RY*(11) V 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.00%) f 0.00( 0.01%) 30. (0.00000) RY*(12) V 1 s( 0.00%)p 1.00( 97.33%)d 0.00( 0.00%) f 0.03( 2.67%) 31. (0.00000) RY*(13) V 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.00%) f 0.00( 0.02%) 32. (0.00000) RY*(14) V 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.00%) f 0.00( 0.04%) 33. (0.00000) RY*(15) V 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 34. (0.00000) RY*(16) V 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 35. (0.00000) RY*(17) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00000) RY*(18) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(19) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*(20) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*(21) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(22) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(25) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(26) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(27) V 1 s( 0.35%)p 0.00( 0.00%)d99.99( 99.65%) 46. (0.00000) RY*(28) V 1 s( 0.03%)p 0.00( 0.00%)d99.99( 99.97%) 47. (0.00000) RY*(29) V 1 s( 0.02%)p 0.00( 0.00%)d99.99( 99.98%) 48. (0.00000) RY*(30) V 1 s( 98.20%)p 0.00( 0.00%)d 0.02( 1.80%) 49. (0.00000) RY*(31) V 1 s( 0.28%)p 0.00( 0.00%)d99.99( 99.72%) 50. (0.00000) RY*(32) V 1 s( 0.05%)p 0.00( 0.00%)d99.99( 99.95%) 51. (0.00000) RY*(33) V 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 52. (0.00000) RY*(34) V 1 s( 99.90%)p 0.00( 0.00%)d 0.00( 0.10%) 53. (0.00000) RY*(35) V 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 54. (0.00000) RY*(36) V 1 s( 0.00%)p 1.00( 8.83%)d 0.00( 0.00%) f10.33( 91.17%) 55. (0.00000) RY*(37) V 1 s( 0.00%)p 1.00( 4.86%)d 0.00( 0.00%) f19.59( 95.14%) 56. (0.00000) RY*(38) V 1 s( 0.00%)p 0.00( 0.01%)d 0.00( 0.00%) f 1.00( 99.99%) 57. (0.00000) RY*(39) V 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 58. (0.00000) RY*(40) V 1 s( 0.00%)p 1.00( 0.44%)d 0.00( 0.00%) f99.99( 99.56%) 59. (0.00000) RY*(41) V 1 s( 0.00%)p 0.00( 0.01%)d 0.00( 0.00%) f 1.00( 99.99%) 60. (0.00000) RY*(42) V 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 61. (0.00000) RY*(43) V 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 62. (0.00000) RY*(44) V 1 s( 0.00%)p 1.00( 2.11%)d 0.00( 0.00%) f46.47( 97.89%) 63. (0.00000) RY*(45) V 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 64. (0.00000) RY*(46) V 1 s(100.00%) 65. (0.00000) RY*(47) V 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 9. CR ( 9) V 1 / 13. LP*( 4) V 1 0.29 4.12 0.044 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (V) 1. CR ( 1) V 1 1.00000 -196.79377 2. CR ( 2) V 1 1.00000 -22.11468 3. CR ( 3) V 1 0.99996 -2.62058 4. CR ( 4) V 1 1.00000 -18.64538 5. CR ( 5) V 1 0.99998 -1.61995 6. CR ( 6) V 1 1.00000 -18.66402 7. CR ( 7) V 1 0.99992 -1.65864 8. CR ( 8) V 1 1.00000 -18.64108 9. CR ( 9) V 1 0.99989 -1.61537 13(g) 10. LP ( 1) V 1 1.00000 -0.15727 11. LP ( 2) V 1 1.00000 -0.19025 12. LP ( 3) V 1 1.00000 -0.18507 13. LP*( 4) V 1 0.00011 2.50845 14. LP*( 5) V 1 0.00008 2.40797 15. LP*( 6) V 1 0.00004 0.29237 16. LP*( 7) V 1 0.00002 0.50623 17. LP*( 8) V 1 0.00000 3.89914 18. LP*( 9) V 1 0.00000 236.90782 19. RY*( 1) V 1 0.00000 23.27431 20. RY*( 2) V 1 0.00000 -0.10776 21. RY*( 3) V 1 0.00000 5.26843 22. RY*( 4) V 1 0.00000 5.19228 23. RY*( 5) V 1 0.00000 13.97444 24. RY*( 6) V 1 0.00000 9.82854 25. RY*( 7) V 1 0.00000 0.44504 26. RY*( 8) V 1 0.00000 5.24607 27. RY*( 9) V 1 0.00000 5.05798 28. RY*( 10) V 1 0.00000 13.95334 29. RY*( 11) V 1 0.00000 9.82986 30. RY*( 12) V 1 0.00000 0.48151 31. RY*( 13) V 1 0.00000 5.28743 32. RY*( 14) V 1 0.00000 5.11586 33. RY*( 15) V 1 0.00000 13.97677 34. RY*( 16) V 1 0.00000 9.83498 35. RY*( 17) V 1 0.00000 -0.05093 36. RY*( 18) V 1 0.00000 0.25357 37. RY*( 19) V 1 0.00000 1.03316 38. RY*( 20) V 1 0.00000 4.11038 39. RY*( 21) V 1 0.00000 0.24169 40. RY*( 22) V 1 0.00000 1.02666 41. RY*( 23) V 1 0.00000 4.11293 42. RY*( 24) V 1 0.00000 0.23047 43. RY*( 25) V 1 0.00000 1.00816 44. RY*( 26) V 1 0.00000 4.08492 45. RY*( 27) V 1 0.00000 0.18565 46. RY*( 28) V 1 0.00000 0.95811 47. RY*( 29) V 1 0.00000 4.03275 48. RY*( 30) V 1 0.00000 0.15193 49. RY*( 31) V 1 0.00000 0.22080 50. RY*( 32) V 1 0.00000 0.95291 51. RY*( 33) V 1 0.00000 4.12001 52. RY*( 34) V 1 0.00000 13.93266 53. RY*( 35) V 1 0.00000 2.93584 54. RY*( 36) V 1 0.00000 2.27890 55. RY*( 37) V 1 0.00000 3.08643 56. RY*( 38) V 1 0.00000 2.42926 57. RY*( 39) V 1 0.00000 2.98791 58. RY*( 40) V 1 0.00000 2.43603 59. RY*( 41) V 1 0.00000 2.91101 60. RY*( 42) V 1 0.00000 2.43365 61. RY*( 43) V 1 0.00000 2.98435 62. RY*( 44) V 1 0.00000 2.38523 63. RY*( 45) V 1 0.00000 2.97806 64. RY*( 46) V 1 0.00000 505.32526 65. RY*( 47) V 1 0.00000 2.98539 ------------------------------- Total Lewis 11.99975 ( 99.9979%) Valence non-Lewis 0.00025 ( 0.0021%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 12.00000 (100.0000%) Charge unit 1 -0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 V 1 S Cor( 1S) 1.00000 -196.79502 2 V 1 S Cor( 2S) 1.00000 -22.09550 3 V 1 S Cor( 3S) 0.99996 -2.55617 4 V 1 S Val( 4S) 0.98918 -0.16158 5 V 1 S Ryd( 5S) 0.00023 0.15981 6 V 1 S Ryd( 7S) 0.00000 13.97572 7 V 1 S Ryd(10S) 0.00000 505.32420 8 V 1 S Ryd( 6S) 0.00000 3.92467 9 V 1 S Ryd( 9S) 0.00000 236.91690 10 V 1 S Ryd( 8S) 0.00000 23.28627 11 V 1 px Cor( 2p) 1.00000 -18.63571 12 V 1 px Cor( 3p) 0.99997 -1.57369 13 V 1 px Val( 4p) 0.00002 0.42052 14 V 1 px Ryd( 6p) 0.00000 5.30262 15 V 1 px Ryd( 5p) 0.00000 5.10180 16 V 1 px Ryd( 8p) 0.00000 13.98293 17 V 1 px Ryd( 7p) 0.00000 9.83668 18 V 1 py Cor( 2p) 1.00000 -18.64017 19 V 1 py Cor( 3p) 0.99997 -1.56423 20 V 1 py Val( 4p) 0.00000 0.44072 21 V 1 py Ryd( 6p) 0.00000 5.30381 22 V 1 py Ryd( 5p) 0.00000 5.10922 23 V 1 py Ryd( 8p) 0.00000 13.98226 24 V 1 py Ryd( 7p) 0.00000 9.83576 25 V 1 pz Cor( 2p) 1.00000 -18.62581 26 V 1 pz Cor( 3p) 0.99994 -1.54999 27 V 1 pz Val( 4p) 0.00002 0.43842 28 V 1 pz Ryd( 6p) 0.00000 5.31992 29 V 1 pz Ryd( 5p) 0.00000 5.11384 30 V 1 pz Ryd( 8p) 0.00000 13.99481 31 V 1 pz Ryd( 7p) 0.00000 9.84368 32 V 1 dxy Val( 3d) 0.00000 -0.03269 33 V 1 dxy Ryd( 4d) 0.00000 0.25173 34 V 1 dxy Ryd( 5d) 0.00000 1.03798 35 V 1 dxy Ryd( 6d) 0.00000 4.12583 36 V 1 dxz Val( 3d) 0.99575 -0.12920 37 V 1 dxz Ryd( 4d) 0.00425 0.24104 38 V 1 dxz Ryd( 5d) 0.00000 1.03073 39 V 1 dxz Ryd( 6d) 0.00000 4.13414 40 V 1 dyz Val( 3d) 0.00000 0.00096 41 V 1 dyz Ryd( 4d) 0.00000 0.26504 42 V 1 dyz Ryd( 5d) 0.00000 1.05735 43 V 1 dyz Ryd( 6d) 0.00000 4.15618 44 V 1 dx2y2 Val( 3d) 0.00994 -0.01617 45 V 1 dx2y2 Ryd( 4d) 0.00061 0.25777 46 V 1 dx2y2 Ryd( 5d) 0.00000 1.04700 47 V 1 dx2y2 Ryd( 6d) 0.00000 4.14143 48 V 1 dz2 Val( 3d) 0.00006 -0.00870 49 V 1 dz2 Ryd( 4d) 0.00003 0.26183 50 V 1 dz2 Ryd( 5d) 0.00000 1.05265 51 V 1 dz2 Ryd( 6d) 0.00000 4.14786 52 V 1 f(0) Ryd( 4f) 0.00001 2.48980 53 V 1 f(0) Ryd( 5f) 0.00000 3.01126 54 V 1 f(C1) Ryd( 4f) 0.00000 2.47649 55 V 1 f(C1) Ryd( 5f) 0.00000 3.00102 56 V 1 f(S1) Ryd( 4f) 0.00002 2.50262 57 V 1 f(S1) Ryd( 5f) 0.00000 3.02109 58 V 1 f(C2) Ryd( 4f) 0.00003 2.49232 59 V 1 f(C2) Ryd( 5f) 0.00000 3.01209 60 V 1 f(S2) Ryd( 4f) 0.00000 2.47854 61 V 1 f(S2) Ryd( 5f) 0.00000 3.00127 62 V 1 f(C3) Ryd( 4f) 0.00000 2.47772 63 V 1 f(C3) Ryd( 5f) 0.00000 3.00146 64 V 1 f(S3) Ryd( 4f) 0.00001 2.47736 65 V 1 f(S3) Ryd( 5f) 0.00000 3.00080 WARNING: Population inversion found on atom V 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- V 1 0.50000 8.99983 1.99496 0.00520 11.00000 ======================================================================= * Total * 0.50000 8.99983 1.99496 0.00520 11.00000 Natural Population -------------------------------------------------------- Core 8.99983 ( 99.9982% of 9) Valence 1.99496 ( 99.7481% of 2) Natural Minimal Basis 10.99480 ( 99.9527% of 11) Natural Rydberg Basis 0.00520 ( 0.0473% of 11) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- V 1 [core]4S( 0.99)3d( 1.01) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 10.99983 0.00017 9 0 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 8.99983 ( 99.998% of 9) Valence Lewis 2.00000 (100.000% of 2) ================== ============================ Total Lewis 10.99983 ( 99.998% of 11) ----------------------------------------------------- Valence non-Lewis 0.00017 ( 0.002% of 11) Rydberg non-Lewis 0.00000 ( 0.000% of 11) ================== ============================ Total non-Lewis 0.00017 ( 0.002% of 11) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1) V 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) CR ( 2) V 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99996) CR ( 3) V 1 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.00000) CR ( 4) V 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99997) CR ( 5) V 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.00000) CR ( 6) V 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.99997) CR ( 7) V 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.00000) CR ( 8) V 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.99994) CR ( 9) V 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.00000) LP ( 1) V 1 s( 98.94%)p 0.00( 0.00%)d 0.01( 1.06%) 0.0000 0.0000 0.0000 0.9946 -0.0150 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0997 0.0246 0.0013 -0.0004 0.0050 -0.0050 -0.0014 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.00000) LP ( 2) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0652 -0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.00006) LP*( 3) V 1 s( 0.00%)p 1.00( 35.06%)d 0.00( 0.00%) f 1.85( 64.94%) 13. (0.00004) LP*( 4) V 1 s( 1.00%)p 0.00( 0.00%)d99.34( 99.00%) 14. (0.00003) LP*( 5) V 1 s( 0.00%)p 1.00( 71.79%)d 0.00( 0.00%) f 0.39( 28.21%) 15. (0.00003) LP*( 6) V 1 s( 0.00%)p 1.00( 13.20%)d 0.00( 0.00%) f 6.57( 86.80%) 16. (0.00000) LP*( 7) V 1 s(100.00%) 17. (0.00000) LP*( 8) V 1 s(100.00%) 18. (0.00000) LP*( 9) V 1 s( 98.76%)p 0.00( 0.00%)d 0.01( 1.24%) 19. (0.00000) RY*( 1) V 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.00%) f 0.00( 0.07%) 20. (0.00000) RY*( 2) V 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 21. (0.00000) RY*( 3) V 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 22. (0.00000) RY*( 4) V 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 23. (0.00000) RY*( 5) V 1 s( 0.00%)p 1.00( 84.17%)d 0.00( 0.00%) f 0.19( 15.83%) 24. (0.00000) RY*( 6) V 1 s( 0.00%)p 1.00( 96.98%)d 0.00( 0.00%) f 0.03( 3.02%) 25. (0.00000) RY*( 7) V 1 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.00%) f 0.00( 0.23%) 26. (0.00000) RY*( 8) V 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 27. (0.00000) RY*( 9) V 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.00%) f 0.00( 0.01%) 28. (0.00000) RY*(10) V 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 29. (0.00000) RY*(11) V 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.00%) f 0.00( 0.06%) 30. (0.00000) RY*(12) V 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.00%) f 0.00( 0.01%) 31. (0.00000) RY*(13) V 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 32. (0.00000) RY*(14) V 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 33. (0.00000) RY*(15) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(16) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(17) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00000) RY*(18) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(19) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*(20) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*(21) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(22) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(25) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(26) V 1 s( 1.00%)p 0.00( 0.00%)d98.71( 99.00%) 45. (0.00000) RY*(27) V 1 s( 0.07%)p 0.00( 0.00%)d99.99( 99.93%) 46. (0.00000) RY*(28) V 1 s( 0.06%)p 0.00( 0.00%)d99.99( 99.94%) 47. (0.00000) RY*(29) V 1 s( 0.01%)p 0.00( 0.00%)d99.99( 99.99%) 48. (0.00000) RY*(30) V 1 s(100.00%) 49. (0.00000) RY*(31) V 1 s( 0.21%)p 0.00( 0.00%)d99.99( 99.79%) 50. (0.00000) RY*(32) V 1 s( 0.06%)p 0.00( 0.00%)d99.99( 99.94%) 51. (0.00000) RY*(33) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY*(34) V 1 s( 0.00%)p 1.00( 36.76%)d 0.00( 0.00%) f 1.72( 63.24%) 53. (0.00000) RY*(35) V 1 s( 0.00%)p 1.00( 0.11%)d 0.00( 0.00%) f99.99( 99.89%) 54. (0.00000) RY*(36) V 1 s( 0.00%)p 1.00( 6.79%)d 0.00( 0.00%) f13.72( 93.21%) 55. (0.00000) RY*(37) V 1 s( 0.00%)p 1.00( 7.34%)d 0.00( 0.00%) f12.62( 92.66%) 56. (0.00000) RY*(38) V 1 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.02%) 57. (0.00000) RY*(39) V 1 s( 0.00%)p 1.00( 1.63%)d 0.00( 0.00%) f60.52( 98.37%) 58. (0.00000) RY*(40) V 1 s( 0.00%)p 1.00( 27.15%)d 0.00( 0.00%) f 2.68( 72.85%) 59. (0.00000) RY*(41) V 1 s( 0.00%)p 1.00( 0.99%)d 0.00( 0.00%) f99.67( 99.01%) 60. (0.00000) RY*(42) V 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 61. (0.00000) RY*(43) V 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 62. (0.00000) RY*(44) V 1 s( 0.00%)p 1.00( 7.42%)d 0.00( 0.00%) f12.48( 92.58%) 63. (0.00000) RY*(45) V 1 s( 0.00%)p 1.00( 6.73%)d 0.00( 0.00%) f13.86( 93.27%) 64. (0.00000) RY*(46) V 1 s( 0.00%)p 1.00( 4.13%)d 0.00( 0.00%) f23.24( 95.87%) 65. (0.00000) RY*(47) V 1 s( 0.00%)p 1.00( 0.13%)d 0.00( 0.00%) f99.99( 99.87%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (V) 1. CR ( 1) V 1 1.00000 -196.79502 2. CR ( 2) V 1 1.00000 -22.09550 3. CR ( 3) V 1 0.99996 -2.55617 4. CR ( 4) V 1 1.00000 -18.63571 5. CR ( 5) V 1 0.99997 -1.57369 6. CR ( 6) V 1 1.00000 -18.64017 7. CR ( 7) V 1 0.99997 -1.56423 8. CR ( 8) V 1 1.00000 -18.62581 9. CR ( 9) V 1 0.99994 -1.54999 10. LP ( 1) V 1 1.00000 -0.16323 11. LP ( 2) V 1 1.00000 -0.13078 12. LP*( 3) V 1 0.00006 1.39108 13. LP*( 4) V 1 0.00004 0.29445 14. LP*( 5) V 1 0.00003 1.17700 15. LP*( 6) V 1 0.00003 2.81291 16. LP*( 7) V 1 0.00000 236.91690 17. LP*( 8) V 1 0.00000 23.28627 18. LP*( 9) V 1 0.00000 0.15768 19. RY*( 1) V 1 0.00000 5.29533 20. RY*( 2) V 1 0.00000 5.09325 21. RY*( 3) V 1 0.00000 13.97839 22. RY*( 4) V 1 0.00000 9.83569 23. RY*( 5) V 1 0.00000 0.76834 24. RY*( 6) V 1 0.00000 5.19557 25. RY*( 7) V 1 0.00000 5.14394 26. RY*( 8) V 1 0.00000 13.98231 27. RY*( 9) V 1 0.00000 9.83710 28. RY*( 10) V 1 0.00000 13.96422 29. RY*( 11) V 1 0.00000 5.31484 30. RY*( 12) V 1 0.00000 5.10079 31. RY*( 13) V 1 0.00000 13.99667 32. RY*( 14) V 1 0.00000 9.84601 33. RY*( 15) V 1 0.00000 -0.03269 34. RY*( 16) V 1 0.00000 0.25173 35. RY*( 17) V 1 0.00000 1.03798 36. RY*( 18) V 1 0.00000 4.12583 37. RY*( 19) V 1 0.00000 0.24263 38. RY*( 20) V 1 0.00000 1.03072 39. RY*( 21) V 1 0.00000 4.13414 40. RY*( 22) V 1 0.00000 0.00096 41. RY*( 23) V 1 0.00000 0.26504 42. RY*( 24) V 1 0.00000 1.05735 43. RY*( 25) V 1 0.00000 4.15618 44. RY*( 26) V 1 0.00000 -0.01509 45. RY*( 27) V 1 0.00000 0.25772 46. RY*( 28) V 1 0.00000 0.99415 47. RY*( 29) V 1 0.00000 4.08340 48. RY*( 30) V 1 0.00000 505.32420 49. RY*( 31) V 1 0.00000 0.20149 50. RY*( 32) V 1 0.00000 0.93745 51. RY*( 33) V 1 0.00000 4.15122 52. RY*( 34) V 1 0.00000 1.73967 53. RY*( 35) V 1 0.00000 3.09046 54. RY*( 36) V 1 0.00000 2.33936 55. RY*( 37) V 1 0.00000 3.03425 56. RY*( 38) V 1 0.00000 3.91885 57. RY*( 39) V 1 0.00000 2.15525 58. RY*( 40) V 1 0.00000 1.91358 59. RY*( 41) V 1 0.00000 3.32305 60. RY*( 42) V 1 0.00000 2.47854 61. RY*( 43) V 1 0.00000 3.00127 62. RY*( 44) V 1 0.00000 2.30500 63. RY*( 45) V 1 0.00000 2.54295 64. RY*( 46) V 1 0.00000 2.62555 65. RY*( 47) V 1 0.00000 3.15268 ------------------------------- Total Lewis 10.99983 ( 99.9985%) Valence non-Lewis 0.00017 ( 0.0015%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 11.00000 (100.0000%) Charge unit 1 0.50000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\UB3LYP\6-311+G(2d,p)\V1(2)\BESSELMAN\20-Mar-20 23\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connec tivity\\V (doublet)\\0,2\V\\Version=ES64L-G16RevC.01\HF=-943.8290688\S 2=1.605318\S2-1=0.\S2A=0.766587\RMSD=8.493e-10\Dipole=0.,0.,0.\Quadrup ole=-0.2232405,-0.0783954,0.3016359,0.,0.,0.\PG=OH [O(V1)]\\@ The archive entry for this job was punched. THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 0 minutes 3.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 20 12:21:39 2023.