Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33552/Gau-892420.inp" -scrdir="/scratch/webmo-1704971/33552/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 892421. 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 24-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; ------------ Ni (triplet) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 3 Ni Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Ni(3) Framework group OH[O(Ni)] 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 28 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 0.2848780000D+06 0.6455218191D-03 0.4199790000D+05 0.4962448985D-02 0.9627670000D+04 0.2529638629D-01 0.2761960000D+04 0.9937001503D-01 0.9204880000D+03 0.3015797249D+00 0.3418050000D+03 0.6584322555D+00 S 1 1.00 0.000000000000 0.1380230000D+03 0.1000000000D+01 S 1 1.00 0.000000000000 0.5925870000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.2037120000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.8594000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2394170000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.9181690000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1301760000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.4639200000D-01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1391800000D-01 0.1000000000D+01 P 5 1.00 0.000000000000 0.1774180000D+04 0.3917791241D-02 0.4234030000D+03 0.3103687502D-01 0.1383110000D+03 0.1381984260D+00 0.5317030000D+02 0.3748595782D+00 0.2238740000D+02 0.5775222709D+00 P 1 1.00 0.000000000000 0.9928480000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.4116250000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1710310000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.6725280000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1465880000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.4444700000D-01 0.1000000000D+01 D 3 1.00 0.000000000000 0.4894030000D+02 0.5686410061D-01 0.1371690000D+02 0.3067635406D+00 0.4639510000D+01 0.7652907672D+00 D 1 1.00 0.000000000000 0.1574330000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4864090000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1316000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.2580000000D+01 0.1000000000D+01 F 1 1.00 0.000000000000 0.6450000000D+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 15 alpha electrons 13 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= 8.40D-03 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= 1.39D-02 ExpMax= 2.85D+05 ExpMxC= 9.63D+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) (T2G) (T2G) (T2G) (EG) (EG) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (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) (T2G) (T2G) (T2G) (EG) Virtual (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (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 = 1.0000 = 2.0000 S= 1.0000 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. EnCoef did 100 forward-backward iterations 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) = -1508.25077042 A.U. after 21 cycles NFock= 21 Conv=0.26D-08 -V/T= 2.0008 = 0.0000 = 0.0000 = 1.0000 = 2.0002 S= 1.0001 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0002, after 2.0000 SCF density gives NOpUse= 8 NOpAll= 48. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (?A) (T1U) (T1U) (T1U) (?A) (?B) (?B) (?A) (?B) (?A) Virtual (?C) (?C) (?C) (A1G) (?C) (?A) (?C) (?C) (?A) (?B) (?B) (?A) (?B) (?A) (T2G) (T2G) (?A) (T2G) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (A2U) (?D) (?D) (?A) (?A) (T2G) (T2G) (?A) (T2G) (?E) (?E) (?E) (?E) (A2U) (?E) (?E) (?E) (?E) (?E) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (?A) (?A) (?A) (?B) Virtual (?B) (?B) (T1U) (T1U) (T1U) (A1G) (?B) (T1U) (T1U) (T1U) (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (T2G) (?B) (?B) (?C) (?C) (?C) (A2U) (?C) (?C) (?C) (?C) (?C) (?C) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (A2U) (?D) (?D) (?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 -- -299.76711 -35.68517 -31.15179 -31.11693 -31.11693 Alpha occ. eigenvalues -- -3.97773 -2.61707 -2.54732 -2.54732 -0.30452 Alpha occ. eigenvalues -- -0.25684 -0.25684 -0.23022 -0.23022 -0.19293 Alpha virt. eigenvalues -- -0.02072 -0.01455 -0.01455 0.01098 0.19964 Alpha virt. eigenvalues -- 0.20090 0.20997 0.20997 0.28016 0.28611 Alpha virt. eigenvalues -- 0.28611 0.29236 0.29236 1.56593 1.59001 Alpha virt. eigenvalues -- 1.59001 1.60633 1.60633 1.74022 1.77610 Alpha virt. eigenvalues -- 1.77610 1.92473 1.93112 1.93112 1.94586 Alpha virt. eigenvalues -- 1.94586 1.95405 1.95405 3.23798 6.70135 Alpha virt. eigenvalues -- 6.74385 6.74385 6.76929 6.76929 7.18555 Alpha virt. eigenvalues -- 7.20482 7.20482 7.24581 7.24581 7.25876 Alpha virt. eigenvalues -- 7.25876 8.64834 8.70469 8.70469 29.42336 Alpha virt. eigenvalues -- 36.22527 36.27647 36.27647 161.92110 844.61107 Beta occ. eigenvalues -- -299.76574 -35.66167 -31.11997 -31.10469 -31.10469 Beta occ. eigenvalues -- -3.92453 -2.52271 -2.51219 -2.51219 -0.23450 Beta occ. eigenvalues -- -0.23450 -0.19794 -0.19794 Beta virt. eigenvalues -- -0.11620 -0.04214 0.00102 0.00178 0.00178 Beta virt. eigenvalues -- 0.01703 0.21874 0.22593 0.22928 0.22928 Beta virt. eigenvalues -- 0.30121 0.30121 0.30951 0.30951 0.32305 Beta virt. eigenvalues -- 1.61146 1.61146 1.63308 1.63308 1.64815 Beta virt. eigenvalues -- 1.78694 1.79908 1.79908 1.96260 1.96260 Beta virt. eigenvalues -- 1.97065 1.97065 1.97895 1.98042 1.98042 Beta virt. eigenvalues -- 3.27514 6.76188 6.76188 6.79481 6.79481 Beta virt. eigenvalues -- 6.80410 7.25450 7.25450 7.26579 7.26579 Beta virt. eigenvalues -- 7.28073 7.28826 7.28826 8.70690 8.72911 Beta virt. eigenvalues -- 8.72911 29.45689 36.27035 36.29441 36.29441 Beta virt. eigenvalues -- 161.93467 844.61508 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -299.76711 -35.68517 -31.15179 -31.11693 -31.11693 1 1 Ni 1S 0.49585 -0.16998 0.00000 0.00000 0.00000 2 2S 0.40265 -0.24950 0.00000 0.00000 0.00000 3 3S 0.19536 -0.08285 0.00000 0.00000 0.00000 4 4S 0.01223 0.50544 0.00000 0.00000 0.00000 5 5S -0.00165 0.60673 0.00000 0.00000 0.00000 6 6S 0.00039 0.05107 0.00000 0.00000 0.00000 7 7S -0.00016 -0.00944 0.00000 0.00000 0.00000 8 8S 0.00005 0.00222 0.00000 0.00000 0.00000 9 9S -0.00003 -0.00144 0.00000 0.00000 0.00000 10 10S 0.00001 0.00043 0.00000 0.00000 0.00000 11 11PX 0.00000 0.00000 0.00000 0.00000 0.75254 12 11PY 0.00000 0.00000 0.00000 0.75254 0.00000 13 11PZ 0.00000 0.00000 0.75204 0.00000 0.00000 14 12PX 0.00000 0.00000 0.00000 0.00000 0.29220 15 12PY 0.00000 0.00000 0.00000 0.29220 0.00000 16 12PZ 0.00000 0.00000 0.29261 0.00000 0.00000 17 13PX 0.00000 0.00000 0.00000 0.00000 0.05539 18 13PY 0.00000 0.00000 0.00000 0.05539 0.00000 19 13PZ 0.00000 0.00000 0.05565 0.00000 0.00000 20 14PX 0.00000 0.00000 0.00000 0.00000 -0.00520 21 14PY 0.00000 0.00000 0.00000 -0.00520 0.00000 22 14PZ 0.00000 0.00000 -0.00521 0.00000 0.00000 23 15PX 0.00000 0.00000 0.00000 0.00000 0.00207 24 15PY 0.00000 0.00000 0.00000 0.00207 0.00000 25 15PZ 0.00000 0.00000 0.00207 0.00000 0.00000 26 16PX 0.00000 0.00000 0.00000 0.00000 -0.00050 27 16PY 0.00000 0.00000 0.00000 -0.00050 0.00000 28 16PZ 0.00000 0.00000 -0.00050 0.00000 0.00000 29 17PX 0.00000 0.00000 0.00000 0.00000 0.00019 30 17PY 0.00000 0.00000 0.00000 0.00019 0.00000 31 17PZ 0.00000 0.00000 0.00019 0.00000 0.00000 32 18D 0 0.00000 0.00089 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 -0.00000 0.00000 0.00000 0.00000 36 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 19D 0 -0.00000 -0.00029 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 0.00000 0.00000 0.00000 0.00000 41 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 20D 0 0.00000 0.00012 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 -0.00000 0.00000 0.00000 0.00000 46 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 21D 0 -0.00000 -0.00004 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 0.00000 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 0.00025 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00000 0.00008 54 22F-1 0.00000 0.00000 0.00000 0.00008 0.00000 55 22F+2 0.00000 0.00000 -0.00000 0.00000 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000 58 22F-3 0.00000 0.00000 0.00000 -0.00000 0.00000 59 23F 0 0.00000 0.00000 -0.00007 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00000 0.00000 -0.00002 61 23F-1 0.00000 0.00000 0.00000 -0.00002 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000 63 23F-2 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0.00000 0.00005 53 22F+1 0.00000 0.00000 0.00002 54 22F-1 0.00000 -0.00000 0.00000 0.00002 55 22F+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 56 22F-2 0.00000 0.00000 -0.00000 0.00000 -0.00000 57 22F+3 0.00000 0.00000 0.00000 -0.00000 0.00000 58 22F-3 0.00000 -0.00000 -0.00000 0.00000 -0.00000 59 23F 0 0.00000 0.00001 -0.00000 0.00000 -0.00000 60 23F+1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 61 23F-1 0.00000 -0.00000 0.00000 0.00000 -0.00000 62 23F+2 0.00000 -0.00000 0.00000 -0.00000 0.00000 63 23F-2 0.00000 -0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 -0.00000 0.00000 65 23F-3 0.00000 -0.00000 -0.00000 0.00000 0.00000 56 57 58 59 60 56 22F-2 0.00000 57 22F+3 -0.00000 0.00000 58 22F-3 -0.00000 0.00000 0.00000 59 23F 0 0.00000 -0.00000 -0.00000 0.00001 60 23F+1 0.00000 0.00000 -0.00000 -0.00000 0.00000 61 23F-1 0.00000 -0.00000 0.00000 0.00000 0.00000 62 23F+2 0.00000 -0.00000 -0.00000 0.00000 0.00000 63 23F-2 0.00000 -0.00000 -0.00000 0.00000 -0.00000 64 23F+3 -0.00000 0.00000 0.00000 0.00000 0.00000 65 23F-3 -0.00000 0.00000 0.00000 0.00000 -0.00000 61 62 63 64 65 61 23F-1 0.00000 62 23F+2 -0.00000 0.00000 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 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Ni 1S 0.96941 0.48480 0.48460 0.00020 2 2S 0.75634 0.37813 0.37821 -0.00008 3 3S 0.24620 0.12300 0.12320 -0.00020 4 4S 0.93333 0.46755 0.46579 0.00176 5 5S 1.05141 0.52484 0.52657 -0.00174 6 6S 1.02689 0.52350 0.50338 0.02012 7 7S 0.99497 0.48509 0.50988 -0.02478 8 8S 0.53422 0.52354 0.01068 0.51287 9 9S 0.47330 0.47593 -0.00263 0.47856 10 10S 0.01367 0.01337 0.00031 0.01306 11 11PX 1.55021 0.77502 0.77519 -0.00017 12 11PY 1.55021 0.77502 0.77519 -0.00017 13 11PZ 1.54985 0.77471 0.77514 -0.00043 14 12PX 0.44082 0.22043 0.22040 0.00003 15 12PY 0.44082 0.22043 0.22040 0.00003 16 12PZ 0.44106 0.22061 0.22045 0.00015 17 13PX 0.61859 0.30986 0.30872 0.00114 18 13PY 0.61859 0.30986 0.30872 0.00114 19 13PZ 0.61949 0.31100 0.30849 0.00251 20 14PX 0.99572 0.49764 0.49808 -0.00045 21 14PY 0.99572 0.49764 0.49808 -0.00045 22 14PZ 1.00068 0.50069 0.49999 0.00070 23 15PX 0.38979 0.19454 0.19525 -0.00070 24 15PY 0.38979 0.19454 0.19525 -0.00070 25 15PZ 0.38449 0.19074 0.19376 -0.00302 26 16PX 0.00508 0.00262 0.00245 0.00017 27 16PY 0.00508 0.00262 0.00245 0.00017 28 16PZ 0.00454 0.00228 0.00226 0.00002 29 17PX -0.00023 -0.00012 -0.00011 -0.00000 30 17PY -0.00023 -0.00012 -0.00011 -0.00000 31 17PZ -0.00020 -0.00009 -0.00010 0.00001 32 18D 0 0.34093 0.34093 0.00000 0.34093 33 18D+1 0.66129 0.33073 0.33056 0.00017 34 18D-1 0.66129 0.33073 0.33056 0.00017 35 18D+2 0.64846 0.32551 0.32295 0.00256 36 18D-2 0.64846 0.32551 0.32295 0.00256 37 19D 0 0.38372 0.38371 0.00001 0.38370 38 19D+1 0.74984 0.37452 0.37532 -0.00080 39 19D-1 0.74984 0.37452 0.37532 -0.00080 40 19D+2 0.73903 0.36997 0.36906 0.00091 41 19D-2 0.73903 0.36997 0.36906 0.00091 42 20D 0 0.23497 0.23497 -0.00000 0.23498 43 20D+1 0.48622 0.24343 0.24279 0.00064 44 20D-1 0.48622 0.24343 0.24279 0.00064 45 20D+2 0.49427 0.24682 0.24745 -0.00063 46 20D-2 0.49427 0.24682 0.24745 -0.00063 47 21D 0 0.04064 0.04064 0.00000 0.04064 48 21D+1 0.10266 0.05132 0.05134 -0.00002 49 21D-1 0.10266 0.05132 0.05134 -0.00002 50 21D+2 0.11825 0.05770 0.06054 -0.00284 51 21D-2 0.11825 0.05770 0.06054 -0.00284 52 22F 0 0.00006 0.00005 0.00001 0.00005 53 22F+1 0.00002 0.00001 0.00001 -0.00001 54 22F-1 0.00002 0.00001 0.00001 -0.00001 55 22F+2 0.00000 0.00000 0.00000 -0.00000 56 22F-2 0.00000 0.00000 0.00000 -0.00000 57 22F+3 0.00000 0.00000 0.00000 -0.00000 58 22F-3 0.00000 0.00000 0.00000 0.00000 59 23F 0 0.00001 0.00001 0.00000 0.00000 60 23F+1 0.00001 0.00000 0.00000 -0.00000 61 23F-1 0.00001 0.00000 0.00000 -0.00000 62 23F+2 0.00000 0.00000 0.00000 -0.00000 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 0.00000 0.00000 0.00000 -0.00000 Condensed to atoms (all electrons): 1 1 Ni 28.000000 Atomic-Atomic Spin Densities. 1 1 Ni 2.000000 Mulliken charges and spin densities: 1 2 1 Ni -0.000000 2.000000 Sum of Mulliken charges = -0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Ni -0.000000 2.000000 Electronic spatial extent (au): = 32.3963 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= -14.7377 YY= -14.7377 ZZ= -14.0988 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2130 YY= -0.2130 ZZ= 0.4259 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= -23.8038 YYYY= -23.8038 ZZZZ= -22.7940 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -7.9346 XXZZ= -7.9520 YYZZ= -7.9520 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 0.000000000000D+00 E-N=-3.604531867246D+03 KE= 1.506997061554D+03 Symmetry AG KE= 9.550181814932D+02 Symmetry B1G KE= 1.642626059327D+01 Symmetry B2G KE= 1.672278377028D+01 Symmetry B3G KE= 1.672278378354D+01 Symmetry AU KE= 2.208487235949D-36 Symmetry B1U KE= 1.673719314891D+02 Symmetry B2U KE= 1.673675602116D+02 Symmetry B3U KE= 1.673675602125D+02 Symmetry AG SP= 2.000000000000D+00 Symmetry B1G SP=-2.384724375971D-15 Symmetry B2G SP= 1.474285029419D-15 Symmetry B3G SP=-4.410320517573D-15 Symmetry AU SP=-1.155876258742D-37 Symmetry B1U SP= 9.250495672406D-15 Symmetry B2U SP= 1.528837950597D-15 Symmetry B3U SP=-8.246629213411D-15 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -299.767107 378.392799 2 (A1G)--O -35.685167 70.767564 3 (T1U)--O -31.151794 69.915511 4 (T1U)--O -31.116926 69.971438 5 (T1U)--O -31.116926 69.971438 6 O -3.977731 15.338262 7 (T1U)--O -2.617071 13.768695 8 (T1U)--O -2.547323 13.709740 9 (T1U)--O -2.547323 13.709740 10 O -0.304522 8.596239 11 O -0.256838 8.361991 12 O -0.256838 8.361991 13 O -0.230215 8.240888 14 O -0.230215 8.240888 15 O -0.192927 1.002010 16 V -0.020721 0.425121 17 V -0.014549 0.392240 18 V -0.014549 0.392240 19 (A1G)--V 0.010983 0.149350 20 V 0.199639 1.123494 21 V 0.200901 1.185909 22 V 0.209972 1.139106 23 V 0.209972 1.139106 24 V 0.280159 1.376788 25 V 0.286110 1.492730 26 V 0.286110 1.492730 27 V 0.292361 1.555918 28 V 0.292361 1.555918 29 V 1.565927 6.053313 30 (T2G)--V 1.590007 6.149177 31 (T2G)--V 1.590007 6.149177 32 V 1.606331 6.192460 33 (T2G)--V 1.606331 6.192460 34 V 1.740216 7.516302 35 V 1.776095 7.588620 36 V 1.776095 7.588620 37 V 1.924733 2.975699 38 V 1.931117 2.945357 39 V 1.931117 2.945357 40 V 1.945862 2.933438 41 (A2U)--V 1.945862 2.933438 42 V 1.954053 2.932936 43 V 1.954053 2.932936 44 V 3.237981 16.427793 45 V 6.701352 21.909508 46 (T2G)--V 6.743853 21.935446 47 (T2G)--V 6.743853 21.935446 48 V 6.769285 21.950078 49 (T2G)--V 6.769285 21.950078 50 V 7.185546 12.392583 51 V 7.204817 12.387166 52 V 7.204817 12.387166 53 V 7.245809 12.388989 54 (A2U)--V 7.245809 12.388989 55 V 7.258758 12.389491 56 V 7.258758 12.389491 57 V 8.648340 26.907613 58 V 8.704693 26.934622 59 V 8.704693 26.934622 60 (A1G)--V 29.423364 100.105580 61 (T1U)--V 36.225274 110.770507 62 (T1U)--V 36.276466 110.727234 63 (T1U)--V 36.276466 110.727234 64 (A1G)--V 161.921105 379.361761 65 (A1G)--V 844.611074 1738.979717 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -299.765739 378.391418 2 (A1G)--O -35.661668 70.820968 3 (T1U)--O -31.119967 70.008838 4 (T1U)--O -31.104687 70.005097 5 (T1U)--O -31.104687 70.005097 6 (A1G)--O -3.924534 15.282659 7 (T1U)--O -2.522714 13.678888 8 (T1U)--O -2.512191 13.681285 9 (T1U)--O -2.512191 13.681285 10 O -0.234505 8.360793 11 O -0.234505 8.360793 12 O -0.197939 8.185373 13 O -0.197939 8.185373 14 V -0.116197 0.834410 15 V -0.042139 7.427170 16 (T1U)--V 0.001020 0.332920 17 (T1U)--V 0.001775 0.325571 18 (T1U)--V 0.001775 0.325571 19 (A1G)--V 0.017026 0.187160 20 V 0.218735 1.298849 21 (T1U)--V 0.225934 1.183971 22 (T1U)--V 0.229276 1.189876 23 (T1U)--V 0.229276 1.189876 24 V 0.301213 1.474288 25 V 0.301213 1.474288 26 V 0.309506 1.564797 27 V 0.309506 1.564796 28 V 0.323046 2.021132 29 (T2G)--V 1.611460 6.163092 30 (T2G)--V 1.611460 6.163092 31 (T2G)--V 1.633082 6.223600 32 V 1.633082 6.223600 33 V 1.648151 6.425228 34 V 1.786938 7.594964 35 V 1.799076 7.603507 36 V 1.799076 7.603507 37 (A2U)--V 1.962603 2.934584 38 V 1.962603 2.934584 39 V 1.970648 2.945865 40 V 1.970648 2.945865 41 V 1.978947 2.932127 42 V 1.980419 2.932828 43 V 1.980419 2.932828 44 (A1G)--V 3.275139 16.468353 45 (T2G)--V 6.761884 21.941171 46 (T2G)--V 6.761884 21.941171 47 (T2G)--V 6.794808 21.965575 48 (EG)--V 6.794808 21.965575 49 (EG)--V 6.804099 22.064316 50 (A2U)--V 7.254504 12.387843 51 V 7.254504 12.387843 52 V 7.265785 12.390772 53 V 7.265785 12.390772 54 V 7.280733 12.390961 55 V 7.288261 12.389599 56 V 7.288261 12.389599 57 (T1U)--V 8.706902 26.942582 58 (T1U)--V 8.729109 26.943090 59 (T1U)--V 8.729109 26.943090 60 (A1G)--V 29.456886 100.097582 61 (T1U)--V 36.270353 110.730273 62 (T1U)--V 36.294408 110.710460 63 (T1U)--V 36.294408 110.710460 64 (A1G)--V 161.934670 379.349190 65 (A1G)--V 844.615082 1738.978159 Total kinetic energy from orbitals= 1.506997061554D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ni(61) 4.38842 -877.96811 -313.28085 -292.85864 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -1.778615 -1.778615 3.557230 -------------------------------------------------------- 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 -1.7786 84.950 30.312 28.336 1.0000 0.0000 0.0000 1 Ni(61) Bbb -1.7786 84.950 30.312 28.336 -0.0000 1.0000 0.0000 Bcc 3.5572 -169.900 -60.625 -56.673 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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: Ni (triplet) 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 Ni 1 S Cor( 1S) 2.00000 2 Ni 1 S Cor( 2S) 2.00000 3 Ni 1 S Cor( 3S) 1.99997 4 Ni 1 S Val( 4S) 0.99977 5 Ni 1 S Ryd( 5S) 0.00001 6 Ni 1 S Ryd( 6S) 0.00000 7 Ni 1 S Ryd( 8S) 0.00000 8 Ni 1 S Ryd( 7S) 0.00000 9 Ni 1 S Ryd(10S) 0.00000 10 Ni 1 S Ryd( 9S) 0.00000 11 Ni 1 px Cor( 2p) 2.00000 12 Ni 1 px Cor( 3p) 1.99997 13 Ni 1 px Val( 4p) 0.00000 14 Ni 1 px Ryd( 5p) 0.00000 15 Ni 1 px Ryd( 7p) 0.00000 16 Ni 1 px Ryd( 6p) 0.00000 17 Ni 1 px Ryd( 8p) 0.00000 18 Ni 1 py Cor( 2p) 2.00000 19 Ni 1 py Cor( 3p) 1.99997 20 Ni 1 py Val( 4p) 0.00000 21 Ni 1 py Ryd( 5p) 0.00000 22 Ni 1 py Ryd( 7p) 0.00000 23 Ni 1 py Ryd( 6p) 0.00000 24 Ni 1 py Ryd( 8p) 0.00000 25 Ni 1 pz Cor( 2p) 2.00000 26 Ni 1 pz Cor( 3p) 1.99992 27 Ni 1 pz Val( 4p) 0.00001 28 Ni 1 pz Ryd( 5p) 0.00000 29 Ni 1 pz Ryd( 7p) 0.00000 30 Ni 1 pz Ryd( 6p) 0.00000 31 Ni 1 pz Ryd( 8p) 0.00000 32 Ni 1 dxy Val( 3d) 1.99967 33 Ni 1 dxy Ryd( 4d) 0.00033 34 Ni 1 dxy Ryd( 5d) 0.00000 35 Ni 1 dxy Ryd( 6d) 0.00000 36 Ni 1 dxz Val( 3d) 1.99996 37 Ni 1 dxz Ryd( 4d) 0.00004 38 Ni 1 dxz Ryd( 5d) 0.00000 39 Ni 1 dxz Ryd( 6d) 0.00000 40 Ni 1 dyz Val( 3d) 1.99996 41 Ni 1 dyz Ryd( 4d) 0.00004 42 Ni 1 dyz Ryd( 5d) 0.00000 43 Ni 1 dyz Ryd( 6d) 0.00000 44 Ni 1 dx2y2 Val( 3d) 1.99967 45 Ni 1 dx2y2 Ryd( 4d) 0.00033 46 Ni 1 dx2y2 Ryd( 5d) 0.00000 47 Ni 1 dx2y2 Ryd( 6d) 0.00000 48 Ni 1 dz2 Val( 3d) 0.99903 49 Ni 1 dz2 Ryd( 4d) 0.00122 50 Ni 1 dz2 Ryd( 5d) 0.00001 51 Ni 1 dz2 Ryd( 6d) 0.00000 52 Ni 1 f(0) Ryd( 4f) 0.00007 53 Ni 1 f(0) Ryd( 5f) 0.00000 54 Ni 1 f(C1) Ryd( 4f) 0.00003 55 Ni 1 f(C1) Ryd( 5f) 0.00000 56 Ni 1 f(S1) Ryd( 4f) 0.00003 57 Ni 1 f(S1) Ryd( 5f) 0.00000 58 Ni 1 f(C2) Ryd( 4f) 0.00000 59 Ni 1 f(C2) Ryd( 5f) 0.00000 60 Ni 1 f(S2) Ryd( 4f) 0.00000 61 Ni 1 f(S2) Ryd( 5f) 0.00000 62 Ni 1 f(C3) Ryd( 4f) 0.00000 63 Ni 1 f(C3) Ryd( 5f) 0.00000 64 Ni 1 f(S3) Ryd( 4f) 0.00000 65 Ni 1 f(S3) Ryd( 5f) 0.00000 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ni 1 -0.00000 17.99983 9.99806 0.00211 28.00000 ======================================================================= * Total * -0.00000 17.99983 9.99806 0.00211 28.00000 Natural Population -------------------------------------------------------- Core 17.99983 ( 99.9990% of 18) Valence 9.99806 ( 99.9806% of 10) Natural Minimal Basis 27.99789 ( 99.9925% of 28) Natural Rydberg Basis 0.00211 ( 0.0075% of 28) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ni 1 [core]4S( 1.00)3d( 9.00) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Ni 1 S Cor( 1S) 1.00000 -299.76074 2 Ni 1 S Cor( 2S) 1.00000 -35.58620 3 Ni 1 S Cor( 3S) 0.99998 -4.08239 4 Ni 1 S Val( 4S) 0.99977 -0.19278 5 Ni 1 S Ryd( 5S) 0.00001 0.17233 6 Ni 1 S Ryd( 7S) 0.00000 3.22075 7 Ni 1 S Ryd( 9S) 0.00000 432.52365 8 Ni 1 S Ryd( 8S) 0.00000 29.10629 9 Ni 1 S Ryd(10S) 0.00000 573.51299 10 Ni 1 S Ryd( 6S) 0.00000 0.86970 11 Ni 1 px Cor( 2p) 1.00000 -31.08218 12 Ni 1 px Cor( 3p) 0.99999 -2.58202 13 Ni 1 px Val( 5p) 0.00000 1.25742 14 Ni 1 px Ryd( 6p) 0.00000 3.83300 15 Ni 1 px Ryd( 7p) 0.00000 20.18632 16 Ni 1 px Ryd( 8p) 0.00000 21.28331 17 Ni 1 px Ryd( 4p) 0.00000 0.39293 18 Ni 1 py Cor( 2p) 1.00000 -31.08218 19 Ni 1 py Cor( 3p) 0.99999 -2.58202 20 Ni 1 py Val( 5p) 0.00000 1.25742 21 Ni 1 py Ryd( 6p) 0.00000 3.83300 22 Ni 1 py Ryd( 7p) 0.00000 20.18632 23 Ni 1 py Ryd( 8p) 0.00000 21.28331 24 Ni 1 py Ryd( 4p) 0.00000 0.39293 25 Ni 1 pz Cor( 2p) 1.00000 -31.11633 26 Ni 1 pz Cor( 3p) 0.99993 -2.65199 27 Ni 1 pz Val( 5p) 0.00001 1.21871 28 Ni 1 pz Ryd( 6p) 0.00000 3.79683 29 Ni 1 pz Ryd( 7p) 0.00000 20.14671 30 Ni 1 pz Ryd( 8p) 0.00000 21.24132 31 Ni 1 pz Ryd( 4p) 0.00000 0.39062 32 Ni 1 dxy Val( 3d) 0.99991 -0.23016 33 Ni 1 dxy Ryd( 4d) 0.00009 0.43149 34 Ni 1 dxy Ryd( 5d) 0.00000 1.51727 35 Ni 1 dxy Ryd( 6d) 0.00000 6.71915 36 Ni 1 dxz Val( 3d) 0.99998 -0.25683 37 Ni 1 dxz Ryd( 4d) 0.00002 0.42125 38 Ni 1 dxz Ryd( 5d) 0.00000 1.50570 39 Ni 1 dxz Ryd( 6d) 0.00000 6.69301 40 Ni 1 dyz Val( 3d) 0.99998 -0.25683 41 Ni 1 dyz Ryd( 4d) 0.00002 0.42125 42 Ni 1 dyz Ryd( 5d) 0.00000 1.50570 43 Ni 1 dyz Ryd( 6d) 0.00000 6.69301 44 Ni 1 dx2y2 Val( 3d) 0.99991 -0.23016 45 Ni 1 dx2y2 Ryd( 4d) 0.00009 0.43149 46 Ni 1 dx2y2 Ryd( 5d) 0.00000 1.51727 47 Ni 1 dx2y2 Ryd( 6d) 0.00000 6.71915 48 Ni 1 dz2 Val( 3d) 0.99902 -0.30435 49 Ni 1 dz2 Ryd( 4d) 0.00122 0.40728 50 Ni 1 dz2 Ryd( 5d) 0.00001 1.49001 51 Ni 1 dz2 Ryd( 6d) 0.00000 6.64884 52 Ni 1 f(0) Ryd( 5f) 0.00006 5.03858 53 Ni 1 f(0) Ryd( 4f) 0.00000 4.06971 54 Ni 1 f(C1) Ryd( 5f) 0.00001 5.05655 55 Ni 1 f(C1) Ryd( 4f) 0.00000 4.07902 56 Ni 1 f(S1) Ryd( 5f) 0.00001 5.05655 57 Ni 1 f(S1) Ryd( 4f) 0.00000 4.07902 58 Ni 1 f(C2) Ryd( 5f) 0.00000 5.09465 59 Ni 1 f(C2) Ryd( 4f) 0.00000 4.09702 60 Ni 1 f(S2) Ryd( 5f) 0.00000 5.09465 61 Ni 1 f(S2) Ryd( 4f) 0.00000 4.09702 62 Ni 1 f(C3) Ryd( 5f) 0.00000 5.10717 63 Ni 1 f(C3) Ryd( 4f) 0.00000 4.10564 64 Ni 1 f(S3) Ryd( 5f) 0.00000 5.10717 65 Ni 1 f(S3) Ryd( 4f) 0.00000 4.10564 WARNING: Population inversion found on atom Ni 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ni 1 -1.00000 8.99989 5.99857 0.00154 15.00000 ======================================================================= * Total * -1.00000 8.99989 5.99857 0.00154 15.00000 Natural Population -------------------------------------------------------- Core 8.99989 ( 99.9988% of 9) Valence 5.99857 ( 99.9761% of 6) Natural Minimal Basis 14.99846 ( 99.9897% of 15) Natural Rydberg Basis 0.00154 ( 0.0103% of 15) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ni 1 [core]4S( 1.00)3d( 5.00) 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 14.99989 0.00011 9 0 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 8.99989 ( 99.999% of 9) Valence Lewis 6.00000 (100.000% of 6) ================== ============================ Total Lewis 14.99989 ( 99.999% of 15) ----------------------------------------------------- Valence non-Lewis 0.00009 ( 0.001% of 15) Rydberg non-Lewis 0.00002 ( 0.000% of 15) ================== ============================ Total non-Lewis 0.00011 ( 0.001% of 15) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1)Ni 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)Ni 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. (0.99998) CR ( 3)Ni 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)Ni 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. (0.99999) CR ( 5)Ni 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)Ni 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. (0.99999) CR ( 7)Ni 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)Ni 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. (0.99993) CR ( 9)Ni 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)Ni 1 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.02%) -0.0000 -0.0000 0.0000 0.9999 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0151 0.0021 0.0005 0.0000 0.0000 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)Ni 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 1.0000 0.0096 -0.0001 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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)Ni 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 1.0000 -0.0045 0.0006 -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 0.0000 0.0000 0.0000 0.0000 13. (1.00000) LP ( 4)Ni 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 1.0000 -0.0045 0.0006 -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 14. (1.00000) LP ( 5)Ni 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 0.0000 0.0000 0.0000 0.0000 1.0000 0.0096 -0.0001 -0.0003 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.00000) LP ( 6)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 -0.0000 -0.0000 0.0005 0.0024 -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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9995 -0.0313 0.0002 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 16. (0.00007) LP*( 7)Ni 1 s( 0.00%)p 1.00( 12.03%)d 0.00( 0.00%) f 7.31( 87.97%) 17. (0.00002) LP*( 8)Ni 1 s( 2.10%)p 0.00( 0.00%)d46.69( 97.90%) 18. (0.00000) LP*( 9)Ni 1 s(100.00%) 19. (0.00000) RY*( 1)Ni 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 20. (0.00000) RY*( 2)Ni 1 s(100.00%) 21. (0.00000) RY*( 3)Ni 1 s(100.00%) 22. (0.00000) RY*( 4)Ni 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 5)Ni 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*( 6)Ni 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 7)Ni 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 8)Ni 1 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 9)Ni 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*(10)Ni 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(11)Ni 1 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*(12)Ni 1 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*(13)Ni 1 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*(14)Ni 1 s( 0.00%)p 1.00( 87.95%)d 0.00( 0.00%) f 0.14( 12.05%) 33. (0.00000) RY*(15)Ni 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.00%) f 0.00( 0.02%) 34. (0.00000) RY*(16)Ni 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 35. (0.00000) RY*(17)Ni 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 36. (0.00000) RY*(18)Ni 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 37. (0.00000) RY*(19)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*(20)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*(21)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(22)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(25)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(26)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(27)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(28)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(29)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(30)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(31)Ni 1 s( 98.97%)p 0.00( 0.00%)d 0.01( 1.03%) 50. (0.00000) RY*(32)Ni 1 s( 0.68%)p 0.00( 0.00%)d99.99( 99.32%) 51. (0.00000) RY*(33)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY*(34)Ni 1 s( 98.27%)p 0.00( 0.00%)d 0.02( 1.73%) 53. (0.00000) RY*(35)Ni 1 s( 0.00%)p 1.00( 0.04%)d 0.00( 0.00%) f99.99( 99.96%) 54. (0.00001) RY*(36)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 55. (0.00000) RY*(37)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 56. (0.00001) RY*(38)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 57. (0.00000) RY*(39)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 58. (0.00000) RY*(40)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 59. (0.00000) RY*(41)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 60. (0.00000) RY*(42)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 61. (0.00000) RY*(43)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 62. (0.00000) RY*(44)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 63. (0.00000) RY*(45)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 64. (0.00000) RY*(46)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 65. (0.00000) RY*(47)Ni 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)Ni 1 / 16. LP*( 7)Ni 1 0.33 7.53 0.063 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Ni) 1. CR ( 1)Ni 1 1.00000 -299.76074 2. CR ( 2)Ni 1 1.00000 -35.58620 3. CR ( 3)Ni 1 0.99998 -4.08239 4. CR ( 4)Ni 1 1.00000 -31.08218 5. CR ( 5)Ni 1 0.99999 -2.58202 6. CR ( 6)Ni 1 1.00000 -31.08218 7. CR ( 7)Ni 1 0.99999 -2.58202 8. CR ( 8)Ni 1 1.00000 -31.11633 9. CR ( 9)Ni 1 0.99993 -2.65199 16(g) 10. LP ( 1)Ni 1 1.00000 -0.19295 11. LP ( 2)Ni 1 1.00000 -0.23022 12. LP ( 3)Ni 1 1.00000 -0.25684 13. LP ( 4)Ni 1 1.00000 -0.25684 14. LP ( 5)Ni 1 1.00000 -0.23022 15. LP ( 6)Ni 1 1.00000 -0.30506 16. LP*( 7)Ni 1 0.00007 4.87355 17. LP*( 8)Ni 1 0.00002 1.05918 18. LP*( 9)Ni 1 0.00000 432.52365 19. RY*( 1)Ni 1 0.00000 29.10573 20. RY*( 2)Ni 1 0.00000 573.51299 21. RY*( 3)Ni 1 0.00000 0.86970 22. RY*( 4)Ni 1 0.00000 1.25742 23. RY*( 5)Ni 1 0.00000 3.83300 24. RY*( 6)Ni 1 0.00000 20.18632 25. RY*( 7)Ni 1 0.00000 21.28331 26. RY*( 8)Ni 1 0.00000 0.39293 27. RY*( 9)Ni 1 0.00000 1.25742 28. RY*( 10)Ni 1 0.00000 3.83300 29. RY*( 11)Ni 1 0.00000 20.18632 30. RY*( 12)Ni 1 0.00000 21.28331 31. RY*( 13)Ni 1 0.00000 0.39293 32. RY*( 14)Ni 1 0.00000 1.67869 33. RY*( 15)Ni 1 0.00000 3.78956 34. RY*( 16)Ni 1 0.00000 20.14530 35. RY*( 17)Ni 1 0.00000 21.24065 36. RY*( 18)Ni 1 0.00000 0.39067 37. RY*( 19)Ni 1 0.00000 0.43155 38. RY*( 20)Ni 1 0.00000 1.51727 39. RY*( 21)Ni 1 0.00000 6.71915 40. RY*( 22)Ni 1 0.00000 0.42126 41. RY*( 23)Ni 1 0.00000 1.50570 42. RY*( 24)Ni 1 0.00000 6.69301 43. RY*( 25)Ni 1 0.00000 0.42126 44. RY*( 26)Ni 1 0.00000 1.50570 45. RY*( 27)Ni 1 0.00000 6.69301 46. RY*( 28)Ni 1 0.00000 0.43155 47. RY*( 29)Ni 1 0.00000 1.51727 48. RY*( 30)Ni 1 0.00000 6.71915 49. RY*( 31)Ni 1 0.00000 0.17601 50. RY*( 32)Ni 1 0.00000 0.92147 51. RY*( 33)Ni 1 0.00000 6.62077 52. RY*( 34)Ni 1 0.00000 3.16323 53. RY*( 35)Ni 1 0.00000 3.78408 54. RY*( 36)Ni 1 0.00001 5.05655 55. RY*( 37)Ni 1 0.00000 4.07902 56. RY*( 38)Ni 1 0.00001 5.05655 57. RY*( 39)Ni 1 0.00000 4.07902 58. RY*( 40)Ni 1 0.00000 5.09465 59. RY*( 41)Ni 1 0.00000 4.09702 60. RY*( 42)Ni 1 0.00000 5.09465 61. RY*( 43)Ni 1 0.00000 4.09702 62. RY*( 44)Ni 1 0.00000 5.10717 63. RY*( 45)Ni 1 0.00000 4.10564 64. RY*( 46)Ni 1 0.00000 5.10717 65. RY*( 47)Ni 1 0.00000 4.10564 ------------------------------- Total Lewis 14.99989 ( 99.9993%) Valence non-Lewis 0.00009 ( 0.0006%) Rydberg non-Lewis 0.00002 ( 0.0001%) ------------------------------- Total unit 1 15.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Ni 1 S Cor( 1S) 1.00000 -299.75937 2 Ni 1 S Cor( 2S) 1.00000 -35.56397 3 Ni 1 S Cor( 3S) 0.99999 -4.02854 4 Ni 1 S Ryd( 4S) 0.00000 -0.11420 5 Ni 1 S Ryd( 5S) 0.00000 0.19132 6 Ni 1 S Val( 7S) 0.00000 3.25580 7 Ni 1 S Ryd( 9S) 0.00000 432.52883 8 Ni 1 S Ryd( 8S) 0.00000 29.13966 9 Ni 1 S Ryd(10S) 0.00000 573.52539 10 Ni 1 S Ryd( 6S) 0.00000 0.87460 11 Ni 1 px Cor( 2p) 1.00000 -31.07047 12 Ni 1 px Cor( 3p) 0.99998 -2.54626 13 Ni 1 px Val( 5p) 0.00000 1.28988 14 Ni 1 px Ryd( 6p) 0.00000 3.85975 15 Ni 1 px Ryd( 7p) 0.00000 20.20557 16 Ni 1 px Ryd( 8p) 0.00000 21.30307 17 Ni 1 px Ryd( 4p) 0.00000 0.39590 18 Ni 1 py Cor( 2p) 1.00000 -31.07047 19 Ni 1 py Cor( 3p) 0.99998 -2.54626 20 Ni 1 py Val( 5p) 0.00000 1.28988 21 Ni 1 py Ryd( 6p) 0.00000 3.85975 22 Ni 1 py Ryd( 7p) 0.00000 20.20557 23 Ni 1 py Ryd( 8p) 0.00000 21.30307 24 Ni 1 py Ryd( 4p) 0.00000 0.39590 25 Ni 1 pz Cor( 2p) 1.00000 -31.08606 26 Ni 1 pz Cor( 3p) 0.99999 -2.55654 27 Ni 1 pz Ryd( 5p) 0.00000 1.27650 28 Ni 1 pz Val( 6p) 0.00000 3.84652 29 Ni 1 pz Ryd( 7p) 0.00000 20.18662 30 Ni 1 pz Ryd( 8p) 0.00000 21.28584 31 Ni 1 pz Ryd( 4p) 0.00000 0.39568 32 Ni 1 dxy Val( 3d) 0.99977 -0.19779 33 Ni 1 dxy Ryd( 4d) 0.00023 0.45435 34 Ni 1 dxy Ryd( 5d) 0.00000 1.53779 35 Ni 1 dxy Ryd( 6d) 0.00000 6.74511 36 Ni 1 dxz Val( 3d) 0.99998 -0.23449 37 Ni 1 dxz Ryd( 4d) 0.00002 0.44066 38 Ni 1 dxz Ryd( 5d) 0.00000 1.52270 39 Ni 1 dxz Ryd( 6d) 0.00000 6.71118 40 Ni 1 dyz Val( 3d) 0.99998 -0.23449 41 Ni 1 dyz Ryd( 4d) 0.00002 0.44066 42 Ni 1 dyz Ryd( 5d) 0.00000 1.52270 43 Ni 1 dyz Ryd( 6d) 0.00000 6.71118 44 Ni 1 dx2y2 Val( 3d) 0.99977 -0.19779 45 Ni 1 dx2y2 Ryd( 4d) 0.00023 0.45435 46 Ni 1 dx2y2 Ryd( 5d) 0.00000 1.53779 47 Ni 1 dx2y2 Ryd( 6d) 0.00000 6.74511 48 Ni 1 dz2 Val( 3d) 0.00001 -0.03780 49 Ni 1 dz2 Ryd( 4d) 0.00000 0.47115 50 Ni 1 dz2 Ryd( 5d) 0.00000 1.54376 51 Ni 1 dz2 Ryd( 6d) 0.00000 6.75592 52 Ni 1 f(0) Ryd( 5f) 0.00001 5.13443 53 Ni 1 f(0) Ryd( 4f) 0.00000 4.12515 54 Ni 1 f(C1) Ryd( 5f) 0.00002 5.11814 55 Ni 1 f(C1) Ryd( 4f) 0.00000 4.11762 56 Ni 1 f(S1) Ryd( 5f) 0.00002 5.11814 57 Ni 1 f(S1) Ryd( 4f) 0.00000 4.11762 58 Ni 1 f(C2) Ryd( 5f) 0.00000 5.10322 59 Ni 1 f(C2) Ryd( 4f) 0.00000 4.11389 60 Ni 1 f(S2) Ryd( 5f) 0.00000 5.10322 61 Ni 1 f(S2) Ryd( 4f) 0.00000 4.11389 62 Ni 1 f(C3) Ryd( 5f) 0.00000 5.13572 63 Ni 1 f(C3) Ryd( 4f) 0.00000 4.13296 64 Ni 1 f(S3) Ryd( 5f) 0.00000 5.13572 65 Ni 1 f(S3) Ryd( 4f) 0.00000 4.13296 WARNING: Population inversion found on atom Ni 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ni 1 1.00000 8.99994 3.99950 0.00057 13.00000 ======================================================================= * Total * 1.00000 8.99994 3.99950 0.00057 13.00000 Natural Population -------------------------------------------------------- Core 8.99994 ( 99.9993% of 9) Valence 3.99950 ( 99.9875% of 4) Natural Minimal Basis 12.99943 ( 99.9957% of 13) Natural Rydberg Basis 0.00057 ( 0.0043% of 13) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ni 1 [core]3d( 4.00) 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 12.99994 0.00006 9 0 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 8.99994 ( 99.999% of 9) Valence Lewis 4.00000 (100.000% of 4) ================== ============================ Total Lewis 12.99994 (100.000% of 13) ----------------------------------------------------- Valence non-Lewis 0.00006 ( 0.000% of 13) Rydberg non-Lewis 0.00000 ( 0.000% of 13) ================== ============================ Total non-Lewis 0.00006 ( 0.000% of 13) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1)Ni 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)Ni 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. (0.99999) CR ( 3)Ni 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)Ni 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)Ni 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)Ni 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. (0.99998) CR ( 7)Ni 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)Ni 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. (0.99999) CR ( 9)Ni 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)Ni 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 0.9999 0.0153 -0.0008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 11. (1.00000) LP ( 2)Ni 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 1.0000 -0.0048 0.0002 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 0.0000 0.0000 0.0000 0.0000 12. (1.00000) LP ( 3)Ni 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 1.0000 -0.0048 0.0002 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 13. (1.00000) LP ( 4)Ni 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 0.0000 0.0000 0.0000 0.0000 0.9999 0.0153 -0.0008 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 14. (0.00001) LP*( 5)Ni 1 s( 3.36%)p 0.00( 0.00%)d28.73( 96.64%) 15. (0.00001) LP*( 6)Ni 1 s( 0.00%)p 1.00( 0.78%)d 0.00( 0.00%) f99.99( 99.22%) 16. (0.00002) LP*( 7)Ni 1 s( 0.00%)p 1.00( 5.37%)d 0.00( 0.00%) f17.62( 94.63%) 17. (0.00002) LP*( 8)Ni 1 s( 0.00%)p 1.00( 5.37%)d 0.00( 0.00%) f17.62( 94.63%) 18. (0.00000) LP*( 9)Ni 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 19. (0.00000) RY*( 1)Ni 1 s(100.00%) 20. (0.00000) RY*( 2)Ni 1 s(100.00%) 21. (0.00000) RY*( 3)Ni 1 s( 0.00%)p 1.00( 94.82%)d 0.00( 0.00%) f 0.05( 5.18%) 22. (0.00000) RY*( 4)Ni 1 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.00%) f 0.00( 0.18%) 23. (0.00000) RY*( 5)Ni 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 24. (0.00000) RY*( 6)Ni 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.00%) f 0.00( 0.02%) 25. (0.00000) RY*( 7)Ni 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 26. (0.00000) RY*( 8)Ni 1 s( 0.00%)p 1.00( 94.82%)d 0.00( 0.00%) f 0.05( 5.18%) 27. (0.00000) RY*( 9)Ni 1 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.00%) f 0.00( 0.18%) 28. (0.00000) RY*(10)Ni 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 29. (0.00000) RY*(11)Ni 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.00%) f 0.00( 0.02%) 30. (0.00000) RY*(12)Ni 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 31. (0.00000) RY*(13)Ni 1 s( 0.00%)p 1.00( 99.23%)d 0.00( 0.00%) f 0.01( 0.77%) 32. (0.00000) RY*(14)Ni 1 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*(15)Ni 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.00%) f 0.00( 0.01%) 34. (0.00000) RY*(16)Ni 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 35. (0.00000) RY*(17)Ni 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 36. (0.00000) RY*(18)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(19)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*(20)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*(21)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(22)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(25)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(26)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(27)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(28)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(29)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(30)Ni 1 s( 99.97%)p 0.00( 0.00%)d 0.00( 0.03%) 49. (0.00000) RY*(31)Ni 1 s( 0.43%)p 0.00( 0.00%)d99.99( 99.57%) 50. (0.00000) RY*(32)Ni 1 s( 0.16%)p 0.00( 0.00%)d99.99( 99.84%) 51. (0.00000) RY*(33)Ni 1 s( 0.05%)p 0.00( 0.00%)d99.99( 99.95%) 52. (0.00000) RY*(34)Ni 1 s( 98.51%)p 0.00( 0.00%)d 0.02( 1.49%) 53. (0.00000) RY*(35)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 54. (0.00000) RY*(36)Ni 1 s( 97.53%)p 0.00( 0.00%)d 0.03( 2.47%) 55. (0.00000) RY*(37)Ni 1 s( 0.00%)p 0.00( 0.01%)d 0.00( 0.00%) f 1.00( 99.99%) 56. (0.00000) RY*(38)Ni 1 s(100.00%) 57. (0.00000) RY*(39)Ni 1 s( 0.00%)p 0.00( 0.01%)d 0.00( 0.00%) f 1.00( 99.99%) 58. (0.00000) RY*(40)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 59. (0.00000) RY*(41)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 60. (0.00000) RY*(42)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 61. (0.00000) RY*(43)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 62. (0.00000) RY*(44)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 63. (0.00000) RY*(45)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 64. (0.00000) RY*(46)Ni 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 65. (0.00000) RY*(47)Ni 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Ni) 1. CR ( 1)Ni 1 1.00000 -299.75937 2. CR ( 2)Ni 1 1.00000 -35.56397 3. CR ( 3)Ni 1 0.99999 -4.02854 4. CR ( 4)Ni 1 1.00000 -31.07047 5. CR ( 5)Ni 1 0.99998 -2.54626 6. CR ( 6)Ni 1 1.00000 -31.07047 7. CR ( 7)Ni 1 0.99998 -2.54626 8. CR ( 8)Ni 1 1.00000 -31.08606 9. CR ( 9)Ni 1 0.99999 -2.55654 10. LP ( 1)Ni 1 1.00000 -0.19794 11. LP ( 2)Ni 1 1.00000 -0.23450 12. LP ( 3)Ni 1 1.00000 -0.23450 13. LP ( 4)Ni 1 1.00000 -0.19794 14. LP*( 5)Ni 1 0.00001 0.32317 15. LP*( 6)Ni 1 0.00001 5.10332 16. LP*( 7)Ni 1 0.00002 4.72344 17. LP*( 8)Ni 1 0.00002 4.72344 18. LP*( 9)Ni 1 0.00000 29.13840 19. RY*( 1)Ni 1 0.00000 573.52539 20. RY*( 2)Ni 1 0.00000 0.87460 21. RY*( 3)Ni 1 0.00000 1.48911 22. RY*( 4)Ni 1 0.00000 3.84751 23. RY*( 5)Ni 1 0.00000 20.21051 24. RY*( 6)Ni 1 0.00000 21.28813 25. RY*( 7)Ni 1 0.00000 0.39579 26. RY*( 8)Ni 1 0.00000 1.48911 27. RY*( 9)Ni 1 0.00000 3.84751 28. RY*( 10)Ni 1 0.00000 20.21051 29. RY*( 11)Ni 1 0.00000 21.28813 30. RY*( 12)Ni 1 0.00000 0.39579 31. RY*( 13)Ni 1 0.00000 1.30584 32. RY*( 14)Ni 1 0.00000 3.84652 33. RY*( 15)Ni 1 0.00000 20.18808 34. RY*( 16)Ni 1 0.00000 21.28618 35. RY*( 17)Ni 1 0.00000 0.39566 36. RY*( 18)Ni 1 0.00000 0.45450 37. RY*( 19)Ni 1 0.00000 1.53778 38. RY*( 20)Ni 1 0.00000 6.74512 39. RY*( 21)Ni 1 0.00000 0.44067 40. RY*( 22)Ni 1 0.00000 1.52270 41. RY*( 23)Ni 1 0.00000 6.71118 42. RY*( 24)Ni 1 0.00000 0.44067 43. RY*( 25)Ni 1 0.00000 1.52270 44. RY*( 26)Ni 1 0.00000 6.71118 45. RY*( 27)Ni 1 0.00000 0.45450 46. RY*( 28)Ni 1 0.00000 1.53778 47. RY*( 29)Ni 1 0.00000 6.74512 48. RY*( 30)Ni 1 0.00000 -0.11396 49. RY*( 31)Ni 1 0.00000 0.37339 50. RY*( 32)Ni 1 0.00000 1.47617 51. RY*( 33)Ni 1 0.00000 6.66038 52. RY*( 34)Ni 1 0.00000 0.18812 53. RY*( 35)Ni 1 0.00000 4.12515 54. RY*( 36)Ni 1 0.00000 3.15996 55. RY*( 37)Ni 1 0.00000 4.33543 56. RY*( 38)Ni 1 0.00000 432.52883 57. RY*( 39)Ni 1 0.00000 4.33543 58. RY*( 40)Ni 1 0.00000 5.10322 59. RY*( 41)Ni 1 0.00000 4.11389 60. RY*( 42)Ni 1 0.00000 5.10322 61. RY*( 43)Ni 1 0.00000 4.11389 62. RY*( 44)Ni 1 0.00000 5.13572 63. RY*( 45)Ni 1 0.00000 4.13296 64. RY*( 46)Ni 1 0.00000 5.13572 65. RY*( 47)Ni 1 0.00000 4.13296 ------------------------------- Total Lewis 12.99994 ( 99.9995%) Valence non-Lewis 0.00006 ( 0.0005%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 13.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\UB3LYP\6-311+G(2d,p)\Ni1(3)\BESSELMAN\24-Mar-2 023\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\Ni (triplet)\\0,3\Ni\\Version=ES64L-G16RevC.01\HF=-1508.25077 04\S2=2.000218\S2-1=0.\S2A=2.\RMSD=2.636e-09\Dipole=0.,0.,0.\Quadrupol e=0.3166625,-0.1583312,-0.1583313,0.,0.,0.\PG=OH [O(Ni1)]\\@ The archive entry for this job was punched. I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN Job cpu time: 0 days 0 hours 0 minutes 3.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 24 20:17:47 2023.