Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33231/Gau-1480420.inp" -scrdir="/scratch/webmo-1704971/33231/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1480421. 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 18-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; - B - Symbolic Z-matrix: Charge = 0 Multiplicity = 2 B Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry B(2) Framework group OH[O(B)] 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 5 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 0.2858890000D+04 0.2153749067D-02 0.4281400000D+03 0.1658229282D-01 0.9752820000D+02 0.8218696441D-01 0.2796930000D+02 0.2766178802D+00 0.8215770000D+01 0.6293157275D+00 0.1112780000D+01 0.1737699247D+00 SP 3 1.00 0.000000000000 0.1324150000D+02 0.1174429423D+00 0.4180999887D-01 0.3001660000D+01 0.9180015486D+00 0.2365749936D+00 0.9128560000D+00 -0.2651048696D-02 0.8162139779D+00 SP 1 1.00 0.000000000000 0.3154540000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.9885630000D-01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3150000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2005000000D+00 0.1000000000D+01 **** There are 11 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 4 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 4 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 27 basis functions, 42 primitive gaussians, 29 cartesian basis functions 3 alpha electrons 2 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= 27 RedAO= T EigKep= 6.79D-02 NBF= 9 2 2 2 0 4 4 4 NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4 ExpMin= 3.15D-02 ExpMax= 2.86D+03 ExpMxC= 4.28D+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: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) Virtual (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) Beta Orbitals: Occupied (A1G) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (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=939650. 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. SCF Done: E(UB3LYP) = -24.6626312959 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0039 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 SCF density gives NOpUse= 8 NOpAll= 48. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (?A) (?B) Virtual (?B) (?B) (A1G) (?B) (?B) (?B) (?B) (?B) (?B) (T2G) (T2G) (?A) (?A) (T2G) (?A) (T1U) (T1U) (T1U) (T2G) (T2G) (?A) (?A) (T2G) (A1G) Beta Orbitals: Occupied (A1G) (?A) Virtual (?B) (?B) (?B) (A1G) (?B) (?B) (?B) (?B) (?B) (?B) (T2G) (?A) (T2G) (T2G) (?A) (?A) (T1U) (T1U) (T1U) (T2G) (?A) (T2G) (T2G) (?A) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -6.85492 -0.39594 -0.18987 Alpha virt. eigenvalues -- -0.09880 -0.09880 0.02300 0.04788 0.05691 Alpha virt. eigenvalues -- 0.05691 0.35572 0.37417 0.37417 0.39705 Alpha virt. eigenvalues -- 0.39705 0.40070 0.40812 0.40812 0.42637 Alpha virt. eigenvalues -- 1.73204 1.75117 1.75117 2.02794 2.02794 Alpha virt. eigenvalues -- 2.03436 2.05477 2.05477 13.77465 Beta occ. eigenvalues -- -6.84533 -0.35331 Beta virt. eigenvalues -- -0.09000 -0.09000 -0.05626 0.02661 0.05752 Beta virt. eigenvalues -- 0.05752 0.06488 0.37819 0.37819 0.40251 Beta virt. eigenvalues -- 0.40911 0.40911 0.43029 0.43029 0.43450 Beta virt. eigenvalues -- 0.44767 1.75517 1.75517 1.78910 2.05358 Beta virt. eigenvalues -- 2.05358 2.08888 2.08888 2.10027 13.78463 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O O O V V Eigenvalues -- -6.85492 -0.39594 -0.18987 -0.09880 -0.09880 1 1 B 1S 0.57729 -0.13041 0.00000 0.00000 0.00000 2 2S 0.45528 -0.20311 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.28814 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.25189 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.25189 6 3S 0.01401 0.59794 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.43924 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.38617 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.38617 10 4S -0.00834 0.51071 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.43261 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.46304 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.46304 14 5S 0.00293 0.00757 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.06419 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.15041 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.15041 18 6D 0 -0.00042 -0.00506 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00072 0.00876 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00003 -0.00718 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00006 0.01244 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--V V V V V Eigenvalues -- 0.02300 0.04788 0.05691 0.05691 0.35572 1 1 B 1S 0.04443 0.00000 0.00000 0.00000 0.00000 2 2S 0.06826 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.12759 0.00000 0.00000 -0.25136 4 2PY 0.00000 0.00000 -0.14299 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.14299 0.00000 6 3S -0.18119 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 -0.13865 0.00000 0.00000 -0.93757 8 3PY 0.00000 0.00000 -0.15892 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.15892 0.00000 10 4S -0.89250 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.44623 0.00000 0.00000 1.70993 12 4PY 0.00000 0.00000 -0.53811 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.53811 0.00000 14 5S 1.52515 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 1.21309 0.00000 0.00000 -0.80361 16 5PY 0.00000 0.00000 1.22400 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 1.22400 0.00000 18 6D 0 0.00161 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00279 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00036 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00063 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V (T2G)--V (T2G)--V V Eigenvalues -- 0.37417 0.37417 0.39705 0.39705 0.40070 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 -0.00426 2 2S 0.00000 0.00000 0.00000 0.00000 -0.01023 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.25637 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.25637 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.09555 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.97904 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.97904 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 -0.15620 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 1.68152 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 1.68152 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 0.00000 0.00000 0.06570 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY -0.77664 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 -0.77664 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00444 19 6D+1 0.00000 0.00000 0.00000 0.00883 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00769 22 6D-2 0.00000 0.00000 0.00883 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 -0.49711 24 7D+1 0.00000 0.00000 0.00000 0.99593 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.86103 27 7D-2 0.00000 0.00000 0.99593 0.00000 0.00000 16 17 18 19 20 V (T2G)--V V (T1U)--V (T1U)--V Eigenvalues -- 0.40812 0.40812 0.42637 1.73204 1.75117 1 1 B 1S -0.00000 0.00000 0.12499 0.00000 0.00000 2 2S -0.00000 0.00000 0.25516 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -1.36040 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -1.36512 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -1.96458 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 1.69008 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 1.67769 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00000 0.00000 2.64354 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.96078 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.94960 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 -1.14280 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.32310 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.31924 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00258 0.00000 0.00427 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00297 0.00000 0.00000 0.00000 21 6D+2 0.00149 0.00000 -0.00740 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.86484 0.00000 -0.02926 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.99863 0.00000 0.00000 0.00000 26 7D+2 0.49932 0.00000 0.05067 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (T1U)--V (T2G)--V (T2G)--V V V Eigenvalues -- 1.75117 2.02794 2.02794 2.03436 2.05477 1 1 B 1S 0.00000 0.00000 0.00000 0.00196 -0.00000 2 2S 0.00000 0.00000 0.00000 0.00359 -0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -1.36512 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 -0.02155 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 1.67769 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.01414 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.94960 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 0.00000 -0.00489 -0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.31924 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 -0.56238 0.97418 19 6D+1 0.00000 1.12485 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.97408 0.56244 22 6D-2 0.00000 0.00000 1.12485 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.26137 -0.44841 24 7D+1 0.00000 -0.52297 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 -0.45270 -0.25889 27 7D-2 0.00000 0.00000 -0.52297 0.00000 0.00000 26 27 (T2G)--V (A1G)--V Eigenvalues -- 2.05477 13.77465 1 1 B 1S 0.00000 -1.88647 2 2S 0.00000 2.06644 3 2PX 0.00000 0.00000 4 2PY 0.00000 0.00000 5 2PZ 0.00000 0.00000 6 3S 0.00000 -0.54120 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 9 3PZ 0.00000 0.00000 10 4S 0.00000 0.42669 11 4PX 0.00000 0.00000 12 4PY 0.00000 0.00000 13 4PZ 0.00000 0.00000 14 5S 0.00000 -0.15300 15 5PX 0.00000 0.00000 16 5PY 0.00000 0.00000 17 5PZ 0.00000 0.00000 18 6D 0 0.00000 -0.00003 19 6D+1 0.00000 0.00000 20 6D-1 1.12488 0.00000 21 6D+2 0.00000 0.00005 22 6D-2 0.00000 0.00000 23 7D 0 0.00000 -0.00003 24 7D+1 0.00000 0.00000 25 7D-1 -0.51778 0.00000 26 7D+2 0.00000 0.00005 27 7D-2 0.00000 0.00000 Beta Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O O V V V Eigenvalues -- -6.84533 -0.35331 -0.09000 -0.09000 -0.05626 1 1 B 1S 0.57795 -0.12805 0.00000 0.00000 0.00000 2 2S 0.45512 -0.19688 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.22913 4 2PY 0.00000 0.00000 0.24922 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.24922 0.00000 6 3S 0.01247 0.56768 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.32588 8 3PY 0.00000 0.00000 0.37231 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.37231 0.00000 10 4S -0.00770 0.52710 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.44075 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0.00000 26 7D+2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 27 7D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 21 22 23 24 25 21 6D+2 0.00019 22 6D-2 -0.00000 0.00000 23 7D 0 -0.00000 -0.00000 0.00021 24 7D+1 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00015 -0.00000 0.00000 -0.00000 0.00000 27 7D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 26 27 26 7D+2 0.00063 27 7D-2 -0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 B 1S 1.13399 0.56681 0.56718 -0.00036 2 2S 0.85240 0.42616 0.42624 -0.00008 3 2PX 0.19603 0.19603 0.00000 0.19603 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 6 3S 1.02709 0.52905 0.49804 0.03101 7 3PX 0.40936 0.40936 0.00000 0.40936 8 3PY 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4S 0.96385 0.47240 0.49145 -0.01904 11 4PX 0.36335 0.36335 0.00000 0.36335 12 4PY 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 14 5S 0.02117 0.00513 0.01604 -0.01091 15 5PX 0.03126 0.03126 0.00000 0.03126 16 5PY 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00011 0.00004 0.00007 -0.00003 19 6D+1 0.00000 0.00000 0.00000 -0.00000 20 6D-1 0.00000 0.00000 0.00000 -0.00000 21 6D+2 0.00034 0.00013 0.00021 -0.00008 22 6D-2 0.00000 0.00000 0.00000 -0.00000 23 7D 0 0.00026 0.00007 0.00019 -0.00012 24 7D+1 0.00000 0.00000 0.00000 -0.00000 25 7D-1 0.00000 0.00000 0.00000 -0.00000 26 7D+2 0.00078 0.00020 0.00058 -0.00037 27 7D-2 0.00000 0.00000 0.00000 -0.00000 Condensed to atoms (all electrons): 1 1 B 5.000000 Atomic-Atomic Spin Densities. 1 1 B 1.000000 Mulliken charges and spin densities: 1 2 1 B 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 B 0.000000 1.000000 Electronic spatial extent (au): = 15.8717 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= -9.2881 YY= -6.0300 ZZ= -6.0300 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1721 YY= 1.0860 ZZ= 1.0860 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= -20.8779 YYYY= -9.4360 ZZZZ= -9.4360 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -5.0507 XXZZ= -5.0507 YYZZ= -3.1453 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 0.000000000000D+00 E-N=-5.697500984917D+01 KE= 2.456756277932D+01 Symmetry AG KE= 2.378851883670D+01 Symmetry B1G KE= 9.802582539867D-36 Symmetry B2G KE= 9.802582539866D-36 Symmetry B3G KE= 2.700734917294D-52 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.460473467590D-33 Symmetry B2U KE= 1.460473467590D-33 Symmetry B3U KE= 7.790439426228D-01 Symmetry AG SP=-8.852474841723D-15 Symmetry B1G SP=-3.439625619594D-36 Symmetry B2G SP=-3.439625619594D-36 Symmetry B3G SP=-1.861450685644D-52 Symmetry AU SP= 0.000000000000D+00 Symmetry B1U SP= 1.874699728327D-33 Symmetry B2U SP= 1.874699728327D-33 Symmetry B3U SP= 1.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -6.854916 10.853675 2 O -0.395940 1.055705 3 O -0.189870 0.779044 4 V -0.098799 0.649245 5 V -0.098799 0.649245 6 (A1G)--V 0.023002 0.206340 7 V 0.047884 0.198106 8 V 0.056908 0.242817 9 V 0.056908 0.242817 10 V 0.355724 0.959205 11 V 0.374171 1.015699 12 V 0.374171 1.015699 13 (T2G)--V 0.397045 0.705304 14 (T2G)--V 0.397045 0.705304 15 V 0.400705 0.705870 16 V 0.408123 0.702914 17 (T2G)--V 0.408123 0.702914 18 V 0.426368 1.559932 19 (T1U)--V 1.732043 4.038383 20 (T1U)--V 1.751166 4.066976 21 (T1U)--V 1.751166 4.066976 22 (T2G)--V 2.027937 3.138644 23 (T2G)--V 2.027937 3.138644 24 V 2.034358 3.138566 25 V 2.054773 3.141034 26 (T2G)--V 2.054773 3.141034 27 (A1G)--V 13.774655 36.874704 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -6.845329 10.869086 2 O -0.353306 1.010053 3 V -0.090001 0.629435 4 V -0.090001 0.629435 5 V -0.056261 0.537656 6 (A1G)--V 0.026609 0.209792 7 V 0.057516 0.254934 8 V 0.057516 0.254934 9 V 0.064883 0.306325 10 V 0.378186 1.026750 11 V 0.378186 1.026750 12 V 0.402507 1.063835 13 (T2G)--V 0.409113 0.702742 14 V 0.409113 0.702742 15 (T2G)--V 0.430293 0.700821 16 (T2G)--V 0.430293 0.700821 17 V 0.434501 0.945487 18 V 0.447669 1.353528 19 (T1U)--V 1.755168 4.063619 20 (T1U)--V 1.755168 4.063619 21 (T1U)--V 1.789102 4.066922 22 (T2G)--V 2.053576 3.141206 23 V 2.053576 3.141206 24 (T2G)--V 2.088876 3.143126 25 (T2G)--V 2.088876 3.143126 26 V 2.100273 3.143455 27 (A1G)--V 13.784629 36.863390 Total kinetic energy from orbitals= 2.456756277932D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 B(11) 0.01130 16.20255 5.78147 5.40459 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.680921 -0.340461 -0.340461 -------------------------------------------------------- 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 -0.3405 -58.292 -20.800 -19.444 -0.0000 1.0000 0.0000 1 B(11) Bbb -0.3405 -58.292 -20.800 -19.444 0.0000 0.0000 1.0000 Bcc 0.6809 116.584 41.600 38.888 1.0000 0.0000 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: B Storage needed: 2415 in NPA, 3917 in NBO ( 104857591 available) GSVD: LWork= -415 too small for GESVD, short by 2505 words or 2505 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 B 1 S Cor( 1S) 2.00000 2 B 1 S Val( 2S) 1.99820 3 B 1 S Ryd( 3S) 0.00030 4 B 1 S Ryd( 4S) 0.00000 5 B 1 S Ryd( 5S) 0.00000 6 B 1 px Val( 2p) 1.00000 7 B 1 px Ryd( 5p) 0.00000 8 B 1 px Ryd( 3p) 0.00000 9 B 1 px Ryd( 4p) 0.00000 10 B 1 py Val( 2p) 0.00000 11 B 1 py Ryd( 4p) 0.00000 12 B 1 py Ryd( 3p) 0.00000 13 B 1 py Ryd( 5p) 0.00000 14 B 1 pz Val( 2p) 0.00000 15 B 1 pz Ryd( 4p) 0.00000 16 B 1 pz Ryd( 3p) 0.00000 17 B 1 pz Ryd( 5p) 0.00000 18 B 1 dxy Ryd( 3d) 0.00000 19 B 1 dxy Ryd( 4d) 0.00000 20 B 1 dxz Ryd( 3d) 0.00000 21 B 1 dxz Ryd( 4d) 0.00000 22 B 1 dyz Ryd( 3d) 0.00000 23 B 1 dyz Ryd( 4d) 0.00000 24 B 1 dx2y2 Ryd( 3d) 0.00112 25 B 1 dx2y2 Ryd( 4d) 0.00000 26 B 1 dz2 Ryd( 3d) 0.00037 27 B 1 dz2 Ryd( 4d) 0.00000 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.00000 2.00000 2.99820 0.00180 5.00000 ======================================================================= * Total * 0.00000 2.00000 2.99820 0.00180 5.00000 Natural Population -------------------------------------------------------- Core 2.00000 (100.0000% of 2) Valence 2.99820 ( 99.9401% of 3) Natural Minimal Basis 4.99820 ( 99.9641% of 5) Natural Rydberg Basis 0.00180 ( 0.0359% of 5) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 2.00)2p( 1.00) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.00000 -6.85289 2 B 1 S Val( 2S) 0.99941 -0.39740 3 B 1 S Ryd( 3S) 0.00015 0.14445 4 B 1 S Ryd( 4S) 0.00000 5.22403 5 B 1 S Ryd( 5S) 0.00000 8.85552 6 B 1 px Val( 2p) 1.00000 -0.18987 7 B 1 px Ryd( 5p) 0.00000 1.51328 8 B 1 px Ryd( 3p) 0.00000 0.27926 9 B 1 px Ryd( 4p) 0.00000 0.34312 10 B 1 py Val( 2p) 0.00000 -0.09579 11 B 1 py Ryd( 5p) 0.00000 1.52282 12 B 1 py Ryd( 3p) 0.00000 0.28777 13 B 1 py Ryd( 4p) 0.00000 0.36864 14 B 1 pz Val( 2p) 0.00000 -0.09579 15 B 1 pz Ryd( 5p) 0.00000 1.52282 16 B 1 pz Ryd( 3p) 0.00000 0.28777 17 B 1 pz Ryd( 4p) 0.00000 0.36864 18 B 1 dxy Ryd( 3d) 0.00000 0.59797 19 B 1 dxy Ryd( 4d) 0.00000 1.82701 20 B 1 dxz Ryd( 3d) 0.00000 0.59797 21 B 1 dxz Ryd( 4d) 0.00000 1.82701 22 B 1 dyz Ryd( 3d) 0.00000 0.61665 23 B 1 dyz Ryd( 4d) 0.00000 1.84625 24 B 1 dx2y2 Ryd( 3d) 0.00033 0.60555 25 B 1 dx2y2 Ryd( 4d) 0.00000 1.83607 26 B 1 dz2 Ryd( 3d) 0.00011 0.61295 27 B 1 dz2 Ryd( 4d) 0.00000 1.84285 WARNING: Population inversion found on atom B 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.50000 1.00000 1.99941 0.00059 3.00000 ======================================================================= * Total * -0.50000 1.00000 1.99941 0.00059 3.00000 Natural Population -------------------------------------------------------- Core 1.00000 (100.0000% of 1) Valence 1.99941 ( 99.9704% of 2) Natural Minimal Basis 2.99941 ( 99.9803% of 3) Natural Rydberg Basis 0.00059 ( 0.0197% of 3) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 1.00)2p( 1.00) 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 3.00000 0.00000 1 0 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.00000 (100.000% of 1) Valence Lewis 2.00000 (100.000% of 2) ================== ============================ Total Lewis 3.00000 (100.000% of 3) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 3) Rydberg non-Lewis 0.00000 ( 0.000% of 3) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 3) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1) B 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 2. (1.00000) LP ( 1) B 1 s( 99.96%)p 0.00( 0.00%)d 0.00( 0.04%) -0.0000 0.9997 -0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0182 0.0014 -0.0105 -0.0008 3. (1.00000) LP ( 2) B 1 s( 0.00%)p 1.00(100.00%) 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 4. (0.00000) LP*( 3) B 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 5. (0.00000) LP*( 4) B 1 s(100.00%) 6. (0.00000) RY*( 1) B 1 s(100.00%) 7. (0.00000) RY*( 2) B 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) B 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) B 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*(11) B 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) B 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(16) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(17) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(18) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(19) B 1 s( 0.03%)p 0.00( 0.00%)d99.99( 99.97%) 25. (0.00000) RY*(20) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(21) B 1 s( 0.01%)p 0.00( 0.00%)d99.99( 99.99%) 27. (0.00000) RY*(22) B 1 s( 0.00%)p 0.00( 0.00%)d 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 ======================================================================================== 3. LP ( 2) B 1 -- -- 90.0 0.0 -- -- -- -- 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 (B) 1. CR ( 1) B 1 1.00000 -6.85289 2. LP ( 1) B 1 1.00000 -0.39796 3. LP ( 2) B 1 1.00000 -0.18987 4. LP*( 3) B 1 0.00000 0.14453 5. LP*( 4) B 1 0.00000 5.22403 6. RY*( 1) B 1 0.00000 8.85552 7. RY*( 2) B 1 0.00000 1.51328 8. RY*( 3) B 1 0.00000 0.27926 9. RY*( 4) B 1 0.00000 0.34312 10. RY*( 5) B 1 0.00000 -0.09579 11. RY*( 6) B 1 0.00000 1.52282 12. RY*( 7) B 1 0.00000 0.28777 13. RY*( 8) B 1 0.00000 0.36864 14. RY*( 9) B 1 0.00000 -0.09579 15. RY*( 10) B 1 0.00000 1.52282 16. RY*( 11) B 1 0.00000 0.28777 17. RY*( 12) B 1 0.00000 0.36864 18. RY*( 13) B 1 0.00000 0.59797 19. RY*( 14) B 1 0.00000 1.82701 20. RY*( 15) B 1 0.00000 0.59797 21. RY*( 16) B 1 0.00000 1.82701 22. RY*( 17) B 1 0.00000 0.61665 23. RY*( 18) B 1 0.00000 1.84625 24. RY*( 19) B 1 0.00000 0.60588 25. RY*( 20) B 1 0.00000 1.83610 26. RY*( 21) B 1 0.00000 0.61306 27. RY*( 22) B 1 0.00000 1.84286 ------------------------------- Total Lewis 3.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 3.00000 (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 B 1 S Cor( 1S) 1.00000 -6.84350 2 B 1 S Val( 2S) 0.99880 -0.35402 3 B 1 S Ryd( 3S) 0.00015 0.15883 4 B 1 S Ryd( 4S) 0.00000 5.23146 5 B 1 S Ryd( 5S) 0.00000 8.86568 6 B 1 px Ryd( 2p) 0.00000 -0.04621 7 B 1 px Ryd( 5p) 0.00000 1.55563 8 B 1 px Val( 3p) 0.00000 0.29837 9 B 1 px Ryd( 4p) 0.00000 0.39244 10 B 1 py Ryd( 2p) 0.00000 -0.08595 11 B 1 py Ryd( 5p) 0.00000 1.52707 12 B 1 py Val( 3p) 0.00000 0.28872 13 B 1 py Ryd( 4p) 0.00000 0.37102 14 B 1 pz Ryd( 2p) 0.00000 -0.08595 15 B 1 pz Ryd( 5p) 0.00000 1.52707 16 B 1 pz Val( 3p) 0.00000 0.28872 17 B 1 pz Ryd( 4p) 0.00000 0.37102 18 B 1 dxy Ryd( 3d) 0.00000 0.64567 19 B 1 dxy Ryd( 4d) 0.00000 1.87350 20 B 1 dxz Ryd( 3d) 0.00000 0.64567 21 B 1 dxz Ryd( 4d) 0.00000 1.87350 22 B 1 dyz Ryd( 3d) 0.00000 0.61779 23 B 1 dyz Ryd( 4d) 0.00000 1.84490 24 B 1 dx2y2 Ryd( 3d) 0.00079 0.64510 25 B 1 dx2y2 Ryd( 4d) 0.00000 1.87303 26 B 1 dz2 Ryd( 3d) 0.00026 0.62689 27 B 1 dz2 Ryd( 4d) 0.00000 1.85428 WARNING: Population inversion found on atom B 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.50000 1.00000 0.99880 0.00120 2.00000 ======================================================================= * Total * 0.50000 1.00000 0.99880 0.00120 2.00000 Natural Population -------------------------------------------------------- Core 1.00000 (100.0000% of 1) Valence 0.99880 ( 99.8796% of 1) Natural Minimal Basis 1.99880 ( 99.9398% of 2) Natural Rydberg Basis 0.00120 ( 0.0602% of 2) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 1.00) 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 2.00000 0.00000 1 0 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.00000 (100.000% of 1) Valence Lewis 1.00000 (100.000% of 1) ================== ============================ Total Lewis 2.00000 (100.000% of 2) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 2) Rydberg non-Lewis 0.00000 ( 0.000% of 2) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 2) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1) B 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 2. (1.00000) LP ( 1) B 1 s( 99.89%)p 0.00( 0.00%)d 0.00( 0.11%) -0.0000 0.9994 0.0122 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0281 0.0009 0.0162 -0.0005 3. (0.00000) LP*( 2) B 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 4. (0.00000) LP*( 3) B 1 s(100.00%) 5. (0.00000) LP*( 4) B 1 s(100.00%) 6. (0.00000) RY*( 1) B 1 s( 0.00%)p 1.00(100.00%) 7. (0.00000) RY*( 2) B 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) B 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) B 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*(11) B 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) B 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(16) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(17) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(18) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(19) B 1 s( 0.08%)p 0.00( 0.00%)d99.99( 99.92%) 25. (0.00000) RY*(20) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(21) B 1 s( 0.03%)p 0.00( 0.00%)d99.99( 99.97%) 27. (0.00000) RY*(22) B 1 s( 0.00%)p 0.00( 0.00%)d 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (B) 1. CR ( 1) B 1 1.00000 -6.84350 2. LP ( 1) B 1 1.00000 -0.35513 3. LP*( 2) B 1 0.00000 0.15890 4. LP*( 3) B 1 0.00000 5.23146 5. LP*( 4) B 1 0.00000 8.86568 6. RY*( 1) B 1 0.00000 -0.04621 7. RY*( 2) B 1 0.00000 1.55563 8. RY*( 3) B 1 0.00000 0.29837 9. RY*( 4) B 1 0.00000 0.39244 10. RY*( 5) B 1 0.00000 -0.08595 11. RY*( 6) B 1 0.00000 1.52707 12. RY*( 7) B 1 0.00000 0.28872 13. RY*( 8) B 1 0.00000 0.37102 14. RY*( 9) B 1 0.00000 -0.08595 15. RY*( 10) B 1 0.00000 1.52707 16. RY*( 11) B 1 0.00000 0.28872 17. RY*( 12) B 1 0.00000 0.37102 18. RY*( 13) B 1 0.00000 0.64567 19. RY*( 14) B 1 0.00000 1.87350 20. RY*( 15) B 1 0.00000 0.64567 21. RY*( 16) B 1 0.00000 1.87350 22. RY*( 17) B 1 0.00000 0.61779 23. RY*( 18) B 1 0.00000 1.84490 24. RY*( 19) B 1 0.00000 0.64590 25. RY*( 20) B 1 0.00000 1.87300 26. RY*( 21) B 1 0.00000 0.62717 27. RY*( 22) B 1 0.00000 1.85427 ------------------------------- Total Lewis 2.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 2.00000 (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)\B1(2)\BESSELMAN\18-Mar-20 23\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connec tivity\\B\\0,2\B\\Version=ES64L-G16RevC.01\HF=-24.6626313\S2=0.753452\ S2-1=0.\S2A=0.75\RMSD=1.352e-09\Dipole=0.,0.,0.\Quadrupole=0.807437,0. 807437,-1.6148741,0.,0.,0.\PG=OH [O(B1)]\\@ The archive entry for this job was punched. You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 0 hours 0 minutes 1.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 1.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 18 14:01:39 2023.