Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33550/Gau-892277.inp" -scrdir="/scratch/webmo-1704971/33550/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 892278. 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; ------------ Co (quartet) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 4 Co Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 27 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Co(4) Framework group OH[O(Co)] 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 27 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 0.2709910000D+06 0.6356283010D-03 0.3973480000D+05 0.4962001576D-02 0.9057460000D+04 0.2538412376D-01 0.2598210000D+04 0.9942456877D-01 0.8682000000D+03 0.3008367236D+00 0.3234310000D+03 0.6587364654D+00 S 1 1.00 0.000000000000 0.1308600000D+03 0.1000000000D+01 S 1 1.00 0.000000000000 0.5612190000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1892190000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.7952380000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2197540000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.8467130000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1222660000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.4417200000D-01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1325200000D-01 0.1000000000D+01 P 5 1.00 0.000000000000 0.1636210000D+04 0.3956796149D-02 0.3909030000D+03 0.3122660745D-01 0.1278840000D+03 0.1382606168D+00 0.4924130000D+02 0.3736766201D+00 0.2075120000D+02 0.5783873506D+00 P 1 1.00 0.000000000000 0.9203680000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3817790000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1587620000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.6246600000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1413080000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.4340200000D-01 0.1000000000D+01 D 3 1.00 0.000000000000 0.4497740000D+02 0.5618303902D-01 0.1256900000D+02 0.3033071410D+00 0.4244220000D+01 0.7686832084D+00 D 1 1.00 0.000000000000 0.1443300000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4499650000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1219000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.2340000000D+01 0.1000000000D+01 F 1 1.00 0.000000000000 0.5850000000D+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 12 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= 8.78D-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= 1.33D-02 ExpMax= 2.71D+05 ExpMxC= 9.06D+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) (A1G) (T1U) (T1U) (T1U) (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) Virtual (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (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) The electronic state of the initial guess is 4-A1G. Initial guess = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4272144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(UB3LYP) = -1382.70367903 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0009 = 0.0000 = 0.0000 = 1.5000 = 3.7514 S= 1.5003 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 3.7514, after 3.7500 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A2U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (A2U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) The electronic state is 4-A1G. Alpha occ. eigenvalues -- -277.43314 -32.73908 -28.39730 -28.39730 -28.39730 Alpha occ. eigenvalues -- -3.69091 -2.37881 -2.37881 -2.37881 -0.26741 Alpha occ. eigenvalues -- -0.26741 -0.23147 -0.23147 -0.23147 -0.18889 Alpha virt. eigenvalues -- -0.01866 -0.01866 -0.01866 0.00988 0.18829 Alpha virt. eigenvalues -- 0.19959 0.19959 0.19959 0.26069 0.26069 Alpha virt. eigenvalues -- 0.26467 0.26467 0.26467 1.45902 1.45902 Alpha virt. eigenvalues -- 1.47714 1.47714 1.47714 1.66635 1.66635 Alpha virt. eigenvalues -- 1.66635 1.73829 1.73829 1.73829 1.74529 Alpha virt. eigenvalues -- 1.74529 1.74529 1.75334 2.99016 6.20102 Alpha virt. eigenvalues -- 6.20102 6.23266 6.23266 6.23266 6.52206 Alpha virt. eigenvalues -- 6.52206 6.52206 6.54259 6.54259 6.54259 Alpha virt. eigenvalues -- 6.56817 8.13355 8.13355 8.13355 27.42281 Alpha virt. eigenvalues -- 33.91269 33.91269 33.91269 153.22812 803.94679 Beta occ. eigenvalues -- -277.43188 -32.69712 -28.36349 -28.36349 -28.36349 Beta occ. eigenvalues -- -3.59255 -2.27563 -2.27563 -2.27563 -0.18698 Beta occ. eigenvalues -- -0.18698 -0.18698 Beta virt. eigenvalues -- -0.10921 0.00085 0.00085 0.00085 0.00183 Beta virt. eigenvalues -- 0.00183 0.01624 0.20964 0.22522 0.22522 Beta virt. eigenvalues -- 0.22522 0.28007 0.28007 0.28007 0.30926 Beta virt. eigenvalues -- 0.30926 1.50782 1.50782 1.50782 1.55257 Beta virt. eigenvalues -- 1.55257 1.71419 1.71419 1.71419 1.76874 Beta virt. eigenvalues -- 1.78418 1.78418 1.78418 1.80142 1.80142 Beta virt. eigenvalues -- 1.80142 3.05338 6.26902 6.26902 6.26902 Beta virt. eigenvalues -- 6.32069 6.32069 6.58368 6.60882 6.60882 Beta virt. eigenvalues -- 6.60882 6.63484 6.63484 6.63484 8.19927 Beta virt. eigenvalues -- 8.19927 8.19927 27.48337 33.96225 33.96225 Beta virt. eigenvalues -- 33.96225 153.25145 803.95266 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -277.43314 -32.73908 -28.39730 -28.39730 -28.39730 1 1 Co 1S 0.48785 -0.16599 0.00000 0.00000 0.00000 2 2S 0.40279 -0.24472 0.00000 0.00000 0.00000 3 3S 0.20316 -0.09067 0.00000 0.00000 0.00000 4 4S 0.01367 0.49966 0.00000 0.00000 0.00000 5 5S -0.00210 0.61162 0.00000 0.00000 0.00000 6 6S 0.00054 0.05336 0.00000 0.00000 0.00000 7 7S -0.00023 -0.01032 0.00000 0.00000 0.00000 8 8S 0.00007 0.00251 0.00000 0.00000 0.00000 9 9S -0.00005 -0.00163 0.00000 0.00000 0.00000 10 10S 0.00001 0.00049 0.00000 0.00000 0.00000 11 11PX 0.00000 0.00000 0.00000 0.00000 0.74715 12 11PY 0.00000 0.00000 0.00000 0.74715 0.00000 13 11PZ 0.00000 0.00000 0.74715 0.00000 0.00000 14 12PX 0.00000 0.00000 0.00000 0.00000 0.29628 15 12PY 0.00000 0.00000 0.00000 0.29628 0.00000 16 12PZ 0.00000 0.00000 0.29628 0.00000 0.00000 17 13PX 0.00000 0.00000 0.00000 0.00000 0.05859 18 13PY 0.00000 0.00000 0.00000 0.05859 0.00000 19 13PZ 0.00000 0.00000 0.05859 0.00000 0.00000 20 14PX 0.00000 0.00000 0.00000 0.00000 -0.00549 21 14PY 0.00000 0.00000 0.00000 -0.00549 0.00000 22 14PZ 0.00000 0.00000 -0.00549 0.00000 0.00000 23 15PX 0.00000 0.00000 0.00000 0.00000 0.00224 24 15PY 0.00000 0.00000 0.00000 0.00224 0.00000 25 15PZ 0.00000 0.00000 0.00224 0.00000 0.00000 26 16PX 0.00000 0.00000 0.00000 0.00000 -0.00056 27 16PY 0.00000 0.00000 0.00000 -0.00056 0.00000 28 16PZ 0.00000 0.00000 -0.00056 0.00000 0.00000 29 17PX 0.00000 0.00000 0.00000 0.00000 0.00021 30 17PY 0.00000 0.00000 0.00000 0.00021 0.00000 31 17PZ 0.00000 0.00000 0.00021 0.00000 0.00000 32 18D 0 0.00000 0.00000 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 -0.00000 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 0.00000 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 -0.00000 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 0.00010 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00000 -0.00006 54 22F-1 0.00000 0.00000 0.00000 -0.00006 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 0.00008 58 22F-3 0.00000 0.00000 0.00000 -0.00008 0.00000 59 23F 0 0.00000 0.00000 -0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00000 -0.00002 65 23F-3 0.00000 0.00000 0.00000 0.00002 0.00000 6 7 8 9 10 (A1G)--O (T1U)--O (T1U)--O (T1U)--O (EG)--O Eigenvalues -- -3.69091 -2.37881 -2.37881 -2.37881 -0.26741 1 1 Co 1S 0.06378 0.00000 0.00000 0.00000 0.00000 2 2S 0.09932 0.00000 0.00000 0.00000 0.00000 3 3S 0.04307 0.00000 0.00000 0.00000 0.00000 4 4S -0.31217 0.00000 0.00000 0.00000 -0.00000 5 5S -0.48749 0.00000 0.00000 0.00000 -0.00000 6 6S 0.67658 0.00000 0.00000 0.00000 0.00000 7 7S 0.58468 0.00000 0.00000 0.00000 0.00000 8 8S 0.02294 0.00000 0.00000 0.00000 -0.00000 9 9S -0.01065 0.00000 0.00000 0.00000 -0.00000 10 10S 0.00286 0.00000 0.00000 0.00000 -0.00000 11 11PX 0.00000 0.00000 0.00000 -0.30734 0.00000 12 11PY 0.00000 0.00000 -0.30734 0.00000 0.00000 13 11PZ 0.00000 -0.30734 0.00000 0.00000 0.00000 14 12PX 0.00000 0.00000 0.00000 -0.09417 0.00000 15 12PY 0.00000 0.00000 -0.09417 0.00000 0.00000 16 12PZ 0.00000 -0.09417 0.00000 0.00000 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21D+1 0.00000 0.00000 0.00237 -0.00000 -0.00000 49 21D-1 0.00000 -0.00000 0.00000 0.00237 -0.00000 50 21D+2 0.00000 -0.00000 -0.00000 -0.00000 0.00100 51 21D-2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 52 22F 0 -0.00000 0.00000 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 22F-1 -0.00000 0.00000 0.00000 0.00000 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 0.00000 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 36 37 38 39 40 36 18D-2 0.38957 37 19D 0 -0.00000 0.18652 38 19D+1 0.00000 0.00000 0.35728 39 19D-1 0.00000 0.00000 -0.00000 0.35728 40 19D+2 0.00000 -0.00000 -0.00000 0.00000 0.18652 41 19D-2 0.19671 -0.00000 0.00000 -0.00000 0.00000 42 20D 0 0.00000 0.08465 -0.00000 0.00000 -0.00000 43 20D+1 0.00000 0.00000 0.16845 0.00000 -0.00000 44 20D-1 0.00000 0.00000 0.00000 0.16845 0.00000 45 20D+2 0.00000 0.00000 -0.00000 -0.00000 0.08465 46 20D-2 0.04002 0.00000 0.00000 0.00000 0.00000 47 21D 0 0.00000 0.00640 0.00000 0.00000 0.00000 48 21D+1 -0.00000 0.00000 0.01522 -0.00000 0.00000 49 21D-1 -0.00000 0.00000 0.00000 0.01522 0.00000 50 21D+2 -0.00000 0.00000 -0.00000 -0.00000 0.00640 51 21D-2 0.00237 0.00000 -0.00000 0.00000 -0.00000 52 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 22F-1 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 41 42 43 44 45 41 19D-2 0.35728 42 20D 0 0.00000 0.11855 43 20D+1 0.00000 0.00000 0.24510 44 20D-1 0.00000 0.00000 -0.00000 0.24510 45 20D+2 0.00000 -0.00000 0.00000 0.00000 0.11855 46 20D-2 0.16845 0.00000 0.00000 0.00000 0.00000 47 21D 0 0.00000 0.02251 0.00000 0.00000 -0.00000 48 21D+1 0.00000 0.00000 0.05565 -0.00000 0.00000 49 21D-1 -0.00000 0.00000 -0.00000 0.05565 -0.00000 50 21D+2 -0.00000 -0.00000 -0.00000 -0.00000 0.02251 51 21D-2 0.01522 0.00000 0.00000 0.00000 -0.00000 52 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 22F-1 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 46 47 48 49 50 46 20D-2 0.24510 47 21D 0 -0.00000 0.01728 48 21D+1 -0.00000 0.00000 0.05121 49 21D-1 0.00000 0.00000 -0.00000 0.05121 50 21D+2 0.00000 0.00000 0.00000 -0.00000 0.01728 51 21D-2 0.05565 0.00000 -0.00000 -0.00000 0.00000 52 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 22F-1 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 51 52 53 54 55 51 21D-2 0.05121 52 22F 0 0.00000 0.00003 53 22F+1 0.00000 -0.00000 0.00001 54 22F-1 0.00000 0.00000 0.00000 0.00001 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 0.00002 58 22F-3 -0.00000 0.00000 0.00002 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 Co 1S 0.95023 0.47521 0.47502 0.00019 2 2S 0.76233 0.38113 0.38120 -0.00007 3 3S 0.25654 0.12818 0.12836 -0.00017 4 4S 0.92297 0.46208 0.46088 0.00120 5 5S 1.06274 0.53069 0.53205 -0.00135 6 6S 1.02055 0.52194 0.49862 0.02332 7 7S 1.00236 0.48751 0.51485 -0.02734 8 8S 0.54984 0.53825 0.01159 0.52666 9 9S 0.45915 0.46204 -0.00290 0.46494 10 10S 0.01329 0.01295 0.00033 0.01262 11 11PX 1.53783 0.76866 0.76917 -0.00051 12 11PY 1.53783 0.76866 0.76917 -0.00051 13 11PZ 1.53783 0.76866 0.76917 -0.00051 14 12PX 0.44784 0.22400 0.22384 0.00016 15 12PY 0.44784 0.22400 0.22384 0.00016 16 12PZ 0.44784 0.22400 0.22384 0.00016 17 13PX 0.60000 0.30144 0.29856 0.00287 18 13PY 0.60000 0.30144 0.29856 0.00287 19 13PZ 0.60000 0.30144 0.29856 0.00287 20 14PX 1.00389 0.50272 0.50118 0.00154 21 14PY 1.00389 0.50272 0.50118 0.00154 22 14PZ 1.00389 0.50272 0.50118 0.00154 23 15PX 0.40477 0.20041 0.20436 -0.00396 24 15PY 0.40477 0.20041 0.20436 -0.00396 25 15PZ 0.40477 0.20041 0.20436 -0.00396 26 16PX 0.00588 0.00289 0.00299 -0.00010 27 16PY 0.00588 0.00289 0.00299 -0.00010 28 16PZ 0.00588 0.00289 0.00299 -0.00010 29 17PX -0.00026 -0.00012 -0.00014 0.00002 30 17PY -0.00026 -0.00012 -0.00014 0.00002 31 17PZ -0.00026 -0.00012 -0.00014 0.00002 32 18D 0 0.32681 0.32681 0.00000 0.32681 33 18D+1 0.62867 0.31799 0.31068 0.00730 34 18D-1 0.62867 0.31799 0.31068 0.00730 35 18D+2 0.32681 0.32681 0.00000 0.32681 36 18D-2 0.62867 0.31799 0.31068 0.00730 37 19D 0 0.38019 0.38019 0.00000 0.38019 38 19D+1 0.73766 0.37163 0.36603 0.00560 39 19D-1 0.73766 0.37163 0.36603 0.00560 40 19D+2 0.38019 0.38019 0.00000 0.38019 41 19D-2 0.73766 0.37163 0.36603 0.00560 42 20D 0 0.24581 0.24581 -0.00000 0.24581 43 20D+1 0.50922 0.25277 0.25645 -0.00368 44 20D-1 0.50922 0.25277 0.25645 -0.00368 45 20D+2 0.24581 0.24581 -0.00000 0.24581 46 20D-2 0.50922 0.25277 0.25645 -0.00368 47 21D 0 0.04719 0.04719 0.00000 0.04719 48 21D+1 0.12445 0.05761 0.06684 -0.00922 49 21D-1 0.12445 0.05761 0.06684 -0.00922 50 21D+2 0.04719 0.04719 0.00000 0.04719 51 21D-2 0.12445 0.05761 0.06684 -0.00922 52 22F 0 0.00004 0.00001 0.00003 -0.00002 53 22F+1 0.00001 0.00000 0.00001 -0.00001 54 22F-1 0.00001 0.00000 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 0.00002 0.00001 0.00002 -0.00001 58 22F-3 0.00002 0.00001 0.00002 -0.00001 59 23F 0 0.00001 0.00000 0.00001 -0.00001 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 0.00001 0.00000 0.00001 -0.00001 65 23F-3 0.00001 0.00000 0.00001 -0.00001 Condensed to atoms (all electrons): 1 1 Co 27.000000 Atomic-Atomic Spin Densities. 1 1 Co 3.000000 Mulliken charges and spin densities: 1 2 1 Co -0.000000 3.000000 Sum of Mulliken charges = -0.00000 3.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Co -0.000000 3.000000 Electronic spatial extent (au): = 33.5792 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= -15.0551 YY= -15.0551 ZZ= -15.0551 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= -0.0000 ZZ= -0.0000 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.4867 YYYY= -25.4867 ZZZZ= -25.4867 XXXY= 0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -8.8777 XXZZ= -8.8777 YYZZ= -8.8777 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 0.000000000000D+00 E-N=-3.299379295461D+03 KE= 1.381515008817D+03 Symmetry AG KE= 8.772370549701D+02 Symmetry B1G KE= 1.462731810804D+01 Symmetry B2G KE= 1.462731810804D+01 Symmetry B3G KE= 1.462731810804D+01 Symmetry AU KE= 7.439028682786D-36 Symmetry B1U KE= 1.534653331744D+02 Symmetry B2U KE= 1.534653331744D+02 Symmetry B3U KE= 1.534653331744D+02 Symmetry AG SP= 3.000000000000D+00 Symmetry B1G SP=-6.275186471594D-16 Symmetry B2G SP=-5.968477096939D-16 Symmetry B3G SP=-6.995503289939D-16 Symmetry AU SP=-5.423288407647D-37 Symmetry B1U SP=-1.890665398872D-15 Symmetry B2U SP=-1.824821935403D-15 Symmetry B3U SP=-2.306359992149D-15 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -277.433135 351.446248 2 (A1G)--O -32.739076 65.076169 3 (T1U)--O -28.397297 64.237261 4 (T1U)--O -28.397297 64.237261 5 (T1U)--O -28.397297 64.237261 6 (A1G)--O -3.690911 14.030563 7 (T1U)--O -2.378809 12.493988 8 (T1U)--O -2.378809 12.493988 9 (T1U)--O -2.378809 12.493988 10 (EG)--O -0.267410 7.578294 11 (EG)--O -0.267410 7.578294 12 (T2G)--O -0.231473 7.389767 13 (T2G)--O -0.231473 7.389767 14 (T2G)--O -0.231473 7.389767 15 (A1G)--O -0.188885 0.964453 16 (T1U)--V -0.018657 0.404097 17 (T1U)--V -0.018657 0.404097 18 (T1U)--V -0.018657 0.404097 19 (A1G)--V 0.009883 0.141731 20 (A1G)--V 0.188287 1.108697 21 (T1U)--V 0.199589 1.104822 22 (T1U)--V 0.199589 1.104822 23 (T1U)--V 0.199589 1.104822 24 (EG)--V 0.260690 1.327994 25 (EG)--V 0.260690 1.327994 26 (T2G)--V 0.264665 1.425069 27 (T2G)--V 0.264665 1.425069 28 (T2G)--V 0.264665 1.425069 29 (EG)--V 1.459023 5.636496 30 (EG)--V 1.459023 5.636496 31 (T2G)--V 1.477139 5.711308 32 (T2G)--V 1.477139 5.711308 33 (T2G)--V 1.477139 5.711308 34 (T1U)--V 1.666351 7.086527 35 (T1U)--V 1.666351 7.086527 36 (T1U)--V 1.666351 7.086527 37 (T1U)--V 1.738294 2.691675 38 (T1U)--V 1.738294 2.691675 39 (T1U)--V 1.738294 2.691675 40 (T2U)--V 1.745294 2.662408 41 (T2U)--V 1.745294 2.662408 42 (T2U)--V 1.745294 2.662408 43 (A2U)--V 1.753343 2.660656 44 (A1G)--V 2.990162 15.177360 45 (EG)--V 6.201015 20.146132 46 (EG)--V 6.201015 20.146132 47 (T2G)--V 6.232656 20.162772 48 (T2G)--V 6.232656 20.162772 49 (T2G)--V 6.232656 20.162772 50 (T1U)--V 6.522058 11.234300 51 (T1U)--V 6.522058 11.234300 52 (T1U)--V 6.522058 11.234300 53 (T2U)--V 6.542587 11.234677 54 (T2U)--V 6.542587 11.234677 55 (T2U)--V 6.542587 11.234677 56 (A2U)--V 6.568170 11.236429 57 (T1U)--V 8.133555 25.150018 58 (T1U)--V 8.133555 25.150018 59 (T1U)--V 8.133555 25.150018 60 (A1G)--V 27.422813 93.485287 61 (T1U)--V 33.912688 103.251514 62 (T1U)--V 33.912688 103.251514 63 (T1U)--V 33.912688 103.251514 64 (A1G)--V 153.228124 358.706774 65 (A1G)--V 803.946791 1646.030566 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -277.431877 351.445410 2 (A1G)--O -32.697121 65.179742 3 (T1U)--O -28.363485 64.338754 4 (T1U)--O -28.363485 64.338754 5 (T1U)--O -28.363485 64.338754 6 (A1G)--O -3.592553 13.937882 7 (T1U)--O -2.275626 12.395331 8 (T1U)--O -2.275626 12.395331 9 (T1U)--O -2.275626 12.395331 10 (T2G)--O -0.186977 7.237551 11 (T2G)--O -0.186977 7.237551 12 (T2G)--O -0.186977 7.237551 13 (A1G)--V -0.109208 0.765374 14 (T1U)--V 0.000851 0.315537 15 (T1U)--V 0.000851 0.315537 16 (T1U)--V 0.000851 0.315537 17 (EG)--V 0.001829 6.193391 18 (EG)--V 0.001829 6.193391 19 (A1G)--V 0.016240 0.179384 20 (A1G)--V 0.209636 1.236832 21 (T1U)--V 0.225219 1.159426 22 (T1U)--V 0.225219 1.159426 23 (T1U)--V 0.225219 1.159426 24 (T2G)--V 0.280073 1.489894 25 (T2G)--V 0.280073 1.489894 26 (T2G)--V 0.280073 1.489894 27 (EG)--V 0.309260 2.160708 28 (EG)--V 0.309260 2.160708 29 (T2G)--V 1.507822 5.774150 30 (T2G)--V 1.507822 5.774150 31 (T2G)--V 1.507822 5.774150 32 (EG)--V 1.552573 6.032929 33 (EG)--V 1.552573 6.032929 34 (T1U)--V 1.714192 7.105331 35 (T1U)--V 1.714192 7.105331 36 (T1U)--V 1.714192 7.105331 37 (A2U)--V 1.768742 2.660884 38 (T2U)--V 1.784185 2.658719 39 (T2U)--V 1.784185 2.658719 40 (T2U)--V 1.784185 2.658719 41 (T1U)--V 1.801418 2.712235 42 (T1U)--V 1.801418 2.712235 43 (T1U)--V 1.801418 2.712235 44 (A1G)--V 3.053384 15.248492 45 (T2G)--V 6.269024 20.187320 46 (T2G)--V 6.269024 20.187320 47 (T2G)--V 6.269024 20.187320 48 (EG)--V 6.320686 20.301888 49 (EG)--V 6.320686 20.301888 50 (A2U)--V 6.583678 11.236201 51 (T2U)--V 6.608824 11.238366 52 (T2U)--V 6.608824 11.238366 53 (T2U)--V 6.608824 11.238366 54 (T1U)--V 6.634837 11.240638 55 (T1U)--V 6.634837 11.240638 56 (T1U)--V 6.634837 11.240638 57 (T1U)--V 8.199270 25.182391 58 (T1U)--V 8.199270 25.182391 59 (T1U)--V 8.199270 25.182391 60 (A1G)--V 27.483368 93.465524 61 (T1U)--V 33.962250 103.204561 62 (T1U)--V 33.962250 103.204561 63 (T1U)--V 33.962250 103.204561 64 (A1G)--V 153.251448 358.682379 65 (A1G)--V 803.952662 1646.026829 Total kinetic energy from orbitals= 1.381515008817D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Co(59) 3.86446 1362.75573 486.26513 454.56638 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000000 0.000000 -0.000000 -------------------------------------------------------- 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 -0.0000 -0.000 -0.000 -0.000 0.0000 0.0000 1.0000 1 Co(59) Bbb -0.0000 -0.000 -0.000 -0.000 1.0000 0.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: Co (quartet) 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 Co 1 S Cor( 1S) 2.00000 2 Co 1 S Cor( 2S) 2.00000 3 Co 1 S Cor( 3S) 2.00000 4 Co 1 S Val( 4S) 1.00000 5 Co 1 S Ryd( 5S) 0.00000 6 Co 1 S Ryd( 6S) 0.00000 7 Co 1 S Ryd( 8S) 0.00000 8 Co 1 S Ryd( 7S) 0.00000 9 Co 1 S Ryd(10S) 0.00000 10 Co 1 S Ryd( 9S) 0.00000 11 Co 1 px Cor( 2p) 2.00000 12 Co 1 px Cor( 3p) 1.99994 13 Co 1 px Val( 4p) 0.00001 14 Co 1 px Ryd( 5p) 0.00000 15 Co 1 px Ryd( 6p) 0.00000 16 Co 1 px Ryd( 7p) 0.00000 17 Co 1 px Ryd( 8p) 0.00000 18 Co 1 py Cor( 2p) 2.00000 19 Co 1 py Cor( 3p) 1.99994 20 Co 1 py Val( 4p) 0.00001 21 Co 1 py Ryd( 5p) 0.00000 22 Co 1 py Ryd( 6p) 0.00000 23 Co 1 py Ryd( 7p) 0.00000 24 Co 1 py Ryd( 8p) 0.00000 25 Co 1 pz Cor( 2p) 2.00000 26 Co 1 pz Cor( 3p) 1.99994 27 Co 1 pz Val( 4p) 0.00001 28 Co 1 pz Ryd( 5p) 0.00000 29 Co 1 pz Ryd( 8p) 0.00000 30 Co 1 pz Ryd( 6p) 0.00000 31 Co 1 pz Ryd( 7p) 0.00000 32 Co 1 dxy Val( 3d) 1.99968 33 Co 1 dxy Ryd( 4d) 0.00032 34 Co 1 dxy Ryd( 5d) 0.00000 35 Co 1 dxy Ryd( 6d) 0.00000 36 Co 1 dxz Val( 3d) 1.99968 37 Co 1 dxz Ryd( 4d) 0.00032 38 Co 1 dxz Ryd( 5d) 0.00000 39 Co 1 dxz Ryd( 6d) 0.00000 40 Co 1 dyz Val( 3d) 1.99968 41 Co 1 dyz Ryd( 4d) 0.00032 42 Co 1 dyz Ryd( 5d) 0.00000 43 Co 1 dyz Ryd( 6d) 0.00000 44 Co 1 dx2y2 Val( 3d) 0.99937 45 Co 1 dx2y2 Ryd( 4d) 0.00063 46 Co 1 dx2y2 Ryd( 5d) 0.00000 47 Co 1 dx2y2 Ryd( 6d) 0.00000 48 Co 1 dz2 Val( 3d) 0.99937 49 Co 1 dz2 Ryd( 4d) 0.00063 50 Co 1 dz2 Ryd( 5d) 0.00000 51 Co 1 dz2 Ryd( 6d) 0.00000 52 Co 1 f(0) Ryd( 4f) 0.00005 53 Co 1 f(0) Ryd( 5f) 0.00000 54 Co 1 f(C1) Ryd( 4f) 0.00002 55 Co 1 f(C1) Ryd( 5f) 0.00000 56 Co 1 f(S1) Ryd( 4f) 0.00002 57 Co 1 f(S1) Ryd( 5f) 0.00000 58 Co 1 f(C2) Ryd( 4f) 0.00000 59 Co 1 f(C2) Ryd( 5f) 0.00000 60 Co 1 f(S2) Ryd( 5f) 0.00000 61 Co 1 f(S2) Ryd( 4f) 0.00000 62 Co 1 f(C3) Ryd( 4f) 0.00003 63 Co 1 f(C3) Ryd( 5f) 0.00000 64 Co 1 f(S3) Ryd( 4f) 0.00003 65 Co 1 f(S3) Ryd( 5f) 0.00000 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Co 1 0.00000 17.99983 8.99781 0.00236 27.00000 ======================================================================= * Total * 0.00000 17.99983 8.99781 0.00236 27.00000 Natural Population -------------------------------------------------------- Core 17.99983 ( 99.9991% of 18) Valence 8.99781 ( 99.9756% of 9) Natural Minimal Basis 26.99764 ( 99.9912% of 27) Natural Rydberg Basis 0.00236 ( 0.0088% of 27) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Co 1 [core]4S( 1.00)3d( 8.00) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Co 1 S Cor( 1S) 1.00000 -277.43312 2 Co 1 S Cor( 2S) 1.00000 -31.87305 3 Co 1 S Val( 3S) 1.00000 -4.55693 4 Co 1 S Cor( 4S) 1.00000 -0.18889 5 Co 1 S Ryd( 5S) 0.00000 2.14809 6 Co 1 S Ryd( 7S) 0.00000 24.00437 7 Co 1 S Ryd( 6S) 0.00000 7.45780 8 Co 1 S Ryd( 9S) 0.00000 369.76622 9 Co 1 S Ryd( 8S) 0.00000 162.12073 10 Co 1 S Ryd(10S) 0.00000 422.28885 11 Co 1 px Cor( 2p) 1.00000 -28.33280 12 Co 1 px Cor( 3p) 0.99999 -2.44321 13 Co 1 px Val( 5p) 0.00000 1.54772 14 Co 1 px Ryd( 7p) 0.00000 16.05390 15 Co 1 px Ryd( 4p) 0.00000 0.03009 16 Co 1 px Ryd( 6p) 0.00000 9.27667 17 Co 1 px Ryd( 8p) 0.00000 16.98556 18 Co 1 py Cor( 2p) 1.00000 -28.33280 19 Co 1 py Cor( 3p) 0.99999 -2.44321 20 Co 1 py Val( 5p) 0.00000 1.54772 21 Co 1 py Ryd( 7p) 0.00000 16.05390 22 Co 1 py Ryd( 4p) 0.00000 0.03009 23 Co 1 py Ryd( 6p) 0.00000 9.27667 24 Co 1 py Ryd( 8p) 0.00000 16.98556 25 Co 1 pz Cor( 2p) 1.00000 -28.33280 26 Co 1 pz Cor( 3p) 0.99999 -2.44321 27 Co 1 pz Val( 5p) 0.00000 1.54772 28 Co 1 pz Ryd( 7p) 0.00000 16.05390 29 Co 1 pz Ryd( 4p) 0.00000 0.03009 30 Co 1 pz Ryd( 6p) 0.00000 9.27667 31 Co 1 pz Ryd( 8p) 0.00000 16.98556 32 Co 1 dxy Val( 3d) 1.00000 -0.23147 33 Co 1 dxy Ryd( 4d) 0.00000 0.36338 34 Co 1 dxy Ryd( 5d) 0.00000 2.58225 35 Co 1 dxy Ryd( 6d) 0.00000 5.02882 36 Co 1 dxz Val( 3d) 1.00000 -0.23147 37 Co 1 dxz Ryd( 4d) 0.00000 0.36338 38 Co 1 dxz Ryd( 5d) 0.00000 2.58225 39 Co 1 dxz Ryd( 6d) 0.00000 5.02882 40 Co 1 dyz Val( 3d) 1.00000 -0.23147 41 Co 1 dyz Ryd( 4d) 0.00000 0.36338 42 Co 1 dyz Ryd( 5d) 0.00000 2.58225 43 Co 1 dyz Ryd( 6d) 0.00000 5.02882 44 Co 1 dx2y2 Val( 3d) 0.99937 -0.26701 45 Co 1 dx2y2 Ryd( 4d) 0.00063 0.35408 46 Co 1 dx2y2 Ryd( 5d) 0.00000 2.57024 47 Co 1 dx2y2 Ryd( 6d) 0.00000 4.99601 48 Co 1 dz2 Val( 3d) 0.99937 -0.26701 49 Co 1 dz2 Ryd( 4d) 0.00063 0.35408 50 Co 1 dz2 Ryd( 5d) 0.00000 2.57024 51 Co 1 dz2 Ryd( 6d) 0.00000 4.99601 52 Co 1 f(0) Ryd( 5f) 0.00001 4.18770 53 Co 1 f(0) Ryd( 4f) 0.00000 4.07213 54 Co 1 f(C1) Ryd( 5f) 0.00000 4.19897 55 Co 1 f(C1) Ryd( 4f) 0.00000 4.07839 56 Co 1 f(S1) Ryd( 5f) 0.00000 4.19897 57 Co 1 f(S1) Ryd( 4f) 0.00000 4.07839 58 Co 1 f(C2) Ryd( 5f) 0.00000 4.20573 59 Co 1 f(C2) Ryd( 4f) 0.00000 4.08215 60 Co 1 f(S2) Ryd( 5f) 0.00000 4.22806 61 Co 1 f(S2) Ryd( 4f) 0.00000 4.09345 62 Co 1 f(C3) Ryd( 5f) 0.00001 4.19446 63 Co 1 f(C3) Ryd( 4f) 0.00000 4.07589 64 Co 1 f(S3) Ryd( 5f) 0.00001 4.19446 65 Co 1 f(S3) Ryd( 4f) 0.00000 4.07589 WARNING: Population inversion found on atom Co 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Co 1 -1.50000 8.99996 5.99875 0.00130 15.00000 ======================================================================= * Total * -1.50000 8.99996 5.99875 0.00130 15.00000 Natural Population -------------------------------------------------------- Core 8.99996 ( 99.9995% of 9) Valence 5.99875 ( 99.9791% of 6) Natural Minimal Basis 14.99870 ( 99.9914% of 15) Natural Rydberg Basis 0.00130 ( 0.0086% of 15) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Co 1 [core]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 14.99996 0.00004 9 0 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 8.99996 (100.000% of 9) Valence Lewis 6.00000 (100.000% of 6) ================== ============================ Total Lewis 14.99996 (100.000% of 15) ----------------------------------------------------- Valence non-Lewis 0.00001 ( 0.000% of 15) Rydberg non-Lewis 0.00003 ( 0.000% of 15) ================== ============================ Total non-Lewis 0.00004 ( 0.000% of 15) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1)Co 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)Co 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. (1.00000) CR ( 3)Co 1 s(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.00000) CR ( 4)Co 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)Co 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)Co 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)Co 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)Co 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)Co 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)Co 1 s(100.00%) 0.0000 -0.0000 1.0000 0.0000 0.0012 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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)Co 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 -0.0011 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 0.0000 0.0000 0.0000 0.0000 0.0000 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)Co 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 -0.0011 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 0.0000 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)Co 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 -0.0011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.00000) LP ( 5)Co 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 0.9997 -0.0251 -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 15. (1.00000) LP ( 6)Co 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0251 -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 16. (0.00001) LP*( 7)Co 1 s( 0.00%)p 0.00( 0.01%)d 0.00( 0.00%) f 1.00( 99.99%) 17. (0.00000) LP*( 8)Co 1 s(100.00%) 18. (0.00000) LP*( 9)Co 1 s(100.00%) 19. (0.00000) RY*( 1)Co 1 s(100.00%) 20. (0.00000) RY*( 2)Co 1 s(100.00%) 21. (0.00000) RY*( 3)Co 1 s(100.00%) 22. (0.00000) RY*( 4)Co 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 5)Co 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*( 6)Co 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 7)Co 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 8)Co 1 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 9)Co 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*(10)Co 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(11)Co 1 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*(12)Co 1 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*(13)Co 1 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*(14)Co 1 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*(15)Co 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.00%) f 0.00( 0.01%) 34. (0.00000) RY*(16)Co 1 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*(17)Co 1 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*(18)Co 1 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY*(19)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*(20)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*(21)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(22)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(25)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(26)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(27)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(28)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(29)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(30)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(31)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(32)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*(33)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY*(34)Co 1 s(100.00%) 53. (0.00000) RY*(35)Co 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 54. (0.00000) RY*(36)Co 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 55. (0.00000) RY*(37)Co 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 56. (0.00000) RY*(38)Co 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 57. (0.00000) RY*(39)Co 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 58. (0.00000) RY*(40)Co 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 59. (0.00000) RY*(41)Co 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 60. (0.00000) RY*(42)Co 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 61. (0.00000) RY*(43)Co 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 62. (0.00001) RY*(44)Co 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 63. (0.00000) RY*(45)Co 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 64. (0.00001) RY*(46)Co 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 65. (0.00000) RY*(47)Co 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 (Co) 1. CR ( 1)Co 1 1.00000 -277.43312 2. CR ( 2)Co 1 1.00000 -31.87305 3. CR ( 3)Co 1 1.00000 -0.18889 4. CR ( 4)Co 1 1.00000 -28.33280 5. CR ( 5)Co 1 0.99999 -2.44321 6. CR ( 6)Co 1 1.00000 -28.33280 7. CR ( 7)Co 1 0.99999 -2.44321 8. CR ( 8)Co 1 1.00000 -28.33280 9. CR ( 9)Co 1 0.99999 -2.44321 10. LP ( 1)Co 1 1.00000 -4.55694 11. LP ( 2)Co 1 1.00000 -0.23147 12. LP ( 3)Co 1 1.00000 -0.23147 13. LP ( 4)Co 1 1.00000 -0.23147 14. LP ( 5)Co 1 1.00000 -0.26741 15. LP ( 6)Co 1 1.00000 -0.26741 16. LP*( 7)Co 1 0.00001 4.18863 17. LP*( 8)Co 1 0.00000 24.00437 18. LP*( 9)Co 1 0.00000 7.45780 19. RY*( 1)Co 1 0.00000 369.76622 20. RY*( 2)Co 1 0.00000 162.12073 21. RY*( 3)Co 1 0.00000 422.28885 22. RY*( 4)Co 1 0.00000 1.54772 23. RY*( 5)Co 1 0.00000 16.05390 24. RY*( 6)Co 1 0.00000 0.03009 25. RY*( 7)Co 1 0.00000 9.27667 26. RY*( 8)Co 1 0.00000 16.98556 27. RY*( 9)Co 1 0.00000 1.54772 28. RY*( 10)Co 1 0.00000 16.05390 29. RY*( 11)Co 1 0.00000 0.03009 30. RY*( 12)Co 1 0.00000 9.27667 31. RY*( 13)Co 1 0.00000 16.98556 32. RY*( 14)Co 1 0.00000 1.54772 33. RY*( 15)Co 1 0.00000 16.05298 34. RY*( 16)Co 1 0.00000 0.03009 35. RY*( 17)Co 1 0.00000 9.27667 36. RY*( 18)Co 1 0.00000 16.98556 37. RY*( 19)Co 1 0.00000 0.36338 38. RY*( 20)Co 1 0.00000 2.58225 39. RY*( 21)Co 1 0.00000 5.02882 40. RY*( 22)Co 1 0.00000 0.36338 41. RY*( 23)Co 1 0.00000 2.58225 42. RY*( 24)Co 1 0.00000 5.02882 43. RY*( 25)Co 1 0.00000 0.36338 44. RY*( 26)Co 1 0.00000 2.58225 45. RY*( 27)Co 1 0.00000 5.02882 46. RY*( 28)Co 1 0.00000 0.35447 47. RY*( 29)Co 1 0.00000 2.57025 48. RY*( 30)Co 1 0.00000 4.99601 49. RY*( 31)Co 1 0.00000 0.35447 50. RY*( 32)Co 1 0.00000 2.57025 51. RY*( 33)Co 1 0.00000 4.99601 52. RY*( 34)Co 1 0.00000 2.14810 53. RY*( 35)Co 1 0.00000 4.07213 54. RY*( 36)Co 1 0.00000 4.19897 55. RY*( 37)Co 1 0.00000 4.07839 56. RY*( 38)Co 1 0.00000 4.19897 57. RY*( 39)Co 1 0.00000 4.07839 58. RY*( 40)Co 1 0.00000 4.20573 59. RY*( 41)Co 1 0.00000 4.08215 60. RY*( 42)Co 1 0.00000 4.22806 61. RY*( 43)Co 1 0.00000 4.09345 62. RY*( 44)Co 1 0.00001 4.19446 63. RY*( 45)Co 1 0.00000 4.07589 64. RY*( 46)Co 1 0.00001 4.19446 65. RY*( 47)Co 1 0.00000 4.07589 ------------------------------- Total Lewis 14.99996 ( 99.9997%) Valence non-Lewis 0.00001 ( 0.0001%) Rydberg non-Lewis 0.00003 ( 0.0002%) ------------------------------- Total unit 1 15.00000 (100.0000%) Charge unit 1 -1.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Co 1 S Cor( 1S) 1.00000 -277.43186 2 Co 1 S Cor( 2S) 1.00000 -31.83713 3 Co 1 S Cor( 3S) 1.00000 -4.45255 4 Co 1 S Ryd( 4S) 0.00000 -0.10637 5 Co 1 S Val( 5S) 0.00000 2.21074 6 Co 1 S Ryd( 7S) 0.00000 24.06344 7 Co 1 S Ryd( 6S) 0.00000 7.46190 8 Co 1 S Ryd( 9S) 0.00000 369.77544 9 Co 1 S Ryd( 8S) 0.00000 162.14516 10 Co 1 S Ryd(10S) 0.00000 422.30721 11 Co 1 px Cor( 2p) 1.00000 -28.30127 12 Co 1 px Cor( 3p) 0.99996 -2.33758 13 Co 1 px Val( 5p) 0.00000 1.61372 14 Co 1 px Ryd( 7p) 0.00000 16.11233 15 Co 1 px Ryd( 4p) 0.00000 0.03711 16 Co 1 px Ryd( 6p) 0.00000 9.30716 17 Co 1 px Ryd( 8p) 0.00000 17.03267 18 Co 1 py Cor( 2p) 1.00000 -28.30127 19 Co 1 py Cor( 3p) 0.99996 -2.33758 20 Co 1 py Val( 5p) 0.00000 1.61372 21 Co 1 py Ryd( 7p) 0.00000 16.11233 22 Co 1 py Ryd( 4p) 0.00000 0.03711 23 Co 1 py Ryd( 6p) 0.00000 9.30716 24 Co 1 py Ryd( 8p) 0.00000 17.03267 25 Co 1 pz Cor( 2p) 1.00000 -28.30127 26 Co 1 pz Cor( 3p) 0.99996 -2.33758 27 Co 1 pz Val( 5p) 0.00000 1.61372 28 Co 1 pz Ryd( 7p) 0.00000 16.11233 29 Co 1 pz Ryd( 4p) 0.00000 0.03711 30 Co 1 pz Ryd( 6p) 0.00000 9.30716 31 Co 1 pz Ryd( 8p) 0.00000 17.03267 32 Co 1 dxy Val( 3d) 0.99968 -0.18680 33 Co 1 dxy Ryd( 4d) 0.00032 0.38567 34 Co 1 dxy Ryd( 5d) 0.00000 2.60362 35 Co 1 dxy Ryd( 6d) 0.00000 5.06745 36 Co 1 dxz Val( 3d) 0.99968 -0.18680 37 Co 1 dxz Ryd( 4d) 0.00032 0.38567 38 Co 1 dxz Ryd( 5d) 0.00000 2.60362 39 Co 1 dxz Ryd( 6d) 0.00000 5.06745 40 Co 1 dyz Val( 3d) 0.99968 -0.18680 41 Co 1 dyz Ryd( 4d) 0.00032 0.38567 42 Co 1 dyz Ryd( 5d) 0.00000 2.60362 43 Co 1 dyz Ryd( 6d) 0.00000 5.06745 44 Co 1 dx2y2 Val( 3d) 0.00000 0.00993 45 Co 1 dx2y2 Ryd( 4d) 0.00000 0.42028 46 Co 1 dx2y2 Ryd( 5d) 0.00000 2.62435 47 Co 1 dx2y2 Ryd( 6d) 0.00000 5.12979 48 Co 1 dz2 Val( 3d) 0.00000 0.00993 49 Co 1 dz2 Ryd( 4d) 0.00000 0.42028 50 Co 1 dz2 Ryd( 5d) 0.00000 2.62435 51 Co 1 dz2 Ryd( 6d) 0.00000 5.12979 52 Co 1 f(0) Ryd( 5f) 0.00004 4.29669 53 Co 1 f(0) Ryd( 4f) 0.00000 4.13810 54 Co 1 f(C1) Ryd( 5f) 0.00001 4.27993 55 Co 1 f(C1) Ryd( 4f) 0.00000 4.12875 56 Co 1 f(S1) Ryd( 5f) 0.00001 4.27993 57 Co 1 f(S1) Ryd( 4f) 0.00000 4.12875 58 Co 1 f(C2) Ryd( 5f) 0.00000 4.26987 59 Co 1 f(C2) Ryd( 4f) 0.00000 4.12314 60 Co 1 f(S2) Ryd( 5f) 0.00000 4.24282 61 Co 1 f(S2) Ryd( 4f) 0.00000 4.10960 62 Co 1 f(C3) Ryd( 5f) 0.00002 4.28663 63 Co 1 f(C3) Ryd( 4f) 0.00000 4.13249 64 Co 1 f(S3) Ryd( 5f) 0.00002 4.28663 65 Co 1 f(S3) Ryd( 4f) 0.00000 4.13249 WARNING: Population inversion found on atom Co 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Co 1 1.50000 8.99987 2.99906 0.00107 12.00000 ======================================================================= * Total * 1.50000 8.99987 2.99906 0.00107 12.00000 Natural Population -------------------------------------------------------- Core 8.99987 ( 99.9986% of 9) Valence 2.99906 ( 99.9687% of 3) Natural Minimal Basis 11.99893 ( 99.9911% of 12) Natural Rydberg Basis 0.00107 ( 0.0089% of 12) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Co 1 [core]3d( 3.00) 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 11.99987 0.00013 9 0 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 8.99987 ( 99.999% of 9) Valence Lewis 3.00000 (100.000% of 3) ================== ============================ Total Lewis 11.99987 ( 99.999% of 12) ----------------------------------------------------- Valence non-Lewis 0.00012 ( 0.001% of 12) Rydberg non-Lewis 0.00000 ( 0.000% of 12) ================== ============================ Total non-Lewis 0.00013 ( 0.001% of 12) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1)Co 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)Co 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. (1.00000) CR ( 3)Co 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)Co 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. (0.99996) CR ( 5)Co 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)Co 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. (0.99996) CR ( 7)Co 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)Co 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. (0.99996) CR ( 9)Co 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)Co 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 0.9998 0.0178 -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 0.0000 11. (1.00000) LP ( 2)Co 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 0.9998 0.0178 -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 12. (1.00000) LP ( 3)Co 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 0.9998 0.0178 -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 13. (0.00004) LP*( 4)Co 1 s( 0.00%)p 1.00( 7.79%)d 0.00( 0.00%) f11.84( 92.21%) 14. (0.00004) LP*( 5)Co 1 s( 0.00%)p 1.00( 7.79%)d 0.00( 0.00%) f11.84( 92.21%) 15. (0.00004) LP*( 6)Co 1 s( 0.00%)p 1.00( 7.79%)d 0.00( 0.00%) f11.84( 92.21%) 16. (0.00000) LP*( 7)Co 1 s(100.00%) 17. (0.00000) LP*( 8)Co 1 s(100.00%) 18. (0.00000) LP*( 9)Co 1 s(100.00%) 19. (0.00000) RY*( 1)Co 1 s(100.00%) 20. (0.00000) RY*( 2)Co 1 s( 0.00%)p 1.00( 81.58%)d 0.00( 0.00%) f 0.23( 18.42%) 21. (0.00000) RY*( 3)Co 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 22. (0.00000) RY*( 4)Co 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 5)Co 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*( 6)Co 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 7)Co 1 s( 0.00%)p 1.00( 81.58%)d 0.00( 0.00%) f 0.23( 18.42%) 26. (0.00000) RY*( 8)Co 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 27. (0.00000) RY*( 9)Co 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*(10)Co 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(11)Co 1 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*(12)Co 1 s( 0.00%)p 1.00( 92.20%)d 0.00( 0.00%) f 0.08( 7.80%) 31. (0.00000) RY*(13)Co 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 32. (0.00000) RY*(14)Co 1 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*(15)Co 1 s( 0.00%)p 1.00(100.00%) 34. (0.00000) RY*(16)Co 1 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*(17)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00000) RY*(18)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(19)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*(20)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*(21)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(22)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(25)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(26)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(27)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(28)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(29)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(30)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(31)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(32)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*(33)Co 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY*(34)Co 1 s(100.00%) 53. (0.00000) RY*(35)Co 1 s( 0.00%)p 1.00( 0.01%)d 0.00( 0.00%) f99.99( 99.99%) 54. (0.00000) RY*(36)Co 1 s( 0.00%)p 1.00( 10.62%)d 0.00( 0.00%) f 8.41( 89.38%) 55. (0.00000) RY*(37)Co 1 s( 0.00%)p 0.00( 0.01%)d 0.00( 0.00%) f 1.00( 99.99%) 56. (0.00000) RY*(38)Co 1 s( 0.00%)p 1.00( 10.62%)d 0.00( 0.00%) f 8.41( 89.38%) 57. (0.00000) RY*(39)Co 1 s( 0.00%)p 0.00( 0.01%)d 0.00( 0.00%) f 1.00( 99.99%) 58. (0.00000) RY*(40)Co 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 59. (0.00000) RY*(41)Co 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 60. (0.00000) RY*(42)Co 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 61. (0.00000) RY*(43)Co 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 62. (0.00000) RY*(44)Co 1 s(100.00%) 63. (0.00000) RY*(45)Co 1 s( 0.00%)p 0.00( 0.01%)d 0.00( 0.00%) f 1.00( 99.99%) 64. (0.00000) RY*(46)Co 1 s(100.00%) 65. (0.00000) RY*(47)Co 1 s( 0.00%)p 0.00( 0.01%)d 0.00( 0.00%) f 1.00( 99.99%) 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 (Co) 1. CR ( 1)Co 1 1.00000 -277.43186 2. CR ( 2)Co 1 1.00000 -31.83713 3. CR ( 3)Co 1 1.00000 -4.45255 4. CR ( 4)Co 1 1.00000 -28.30127 5. CR ( 5)Co 1 0.99996 -2.33758 6. CR ( 6)Co 1 1.00000 -28.30127 7. CR ( 7)Co 1 0.99996 -2.33758 8. CR ( 8)Co 1 1.00000 -28.30127 9. CR ( 9)Co 1 0.99996 -2.33758 10. LP ( 1)Co 1 1.00000 -0.18698 11. LP ( 2)Co 1 1.00000 -0.18698 12. LP ( 3)Co 1 1.00000 -0.18698 13. LP*( 4)Co 1 0.00004 3.88400 14. LP*( 5)Co 1 0.00004 3.88400 15. LP*( 6)Co 1 0.00004 3.88400 16. LP*( 7)Co 1 0.00000 7.46190 17. LP*( 8)Co 1 0.00000 369.77544 18. LP*( 9)Co 1 0.00000 162.14516 19. RY*( 1)Co 1 0.00000 422.30721 20. RY*( 2)Co 1 0.00000 2.10747 21. RY*( 3)Co 1 0.00000 16.11145 22. RY*( 4)Co 1 0.00000 0.03711 23. RY*( 5)Co 1 0.00000 9.30716 24. RY*( 6)Co 1 0.00000 17.03267 25. RY*( 7)Co 1 0.00000 2.10747 26. RY*( 8)Co 1 0.00000 16.11145 27. RY*( 9)Co 1 0.00000 0.03711 28. RY*( 10)Co 1 0.00000 9.30716 29. RY*( 11)Co 1 0.00000 17.03267 30. RY*( 12)Co 1 0.00000 1.82589 31. RY*( 13)Co 1 0.00000 16.11145 32. RY*( 14)Co 1 0.00000 0.03711 33. RY*( 15)Co 1 0.00000 9.30716 34. RY*( 16)Co 1 0.00000 17.03267 35. RY*( 17)Co 1 0.00000 0.38585 36. RY*( 18)Co 1 0.00000 2.60362 37. RY*( 19)Co 1 0.00000 5.06745 38. RY*( 20)Co 1 0.00000 0.38585 39. RY*( 21)Co 1 0.00000 2.60362 40. RY*( 22)Co 1 0.00000 5.06745 41. RY*( 23)Co 1 0.00000 0.38585 42. RY*( 24)Co 1 0.00000 2.60362 43. RY*( 25)Co 1 0.00000 5.06745 44. RY*( 26)Co 1 0.00000 0.00993 45. RY*( 27)Co 1 0.00000 0.42028 46. RY*( 28)Co 1 0.00000 2.62435 47. RY*( 29)Co 1 0.00000 5.12979 48. RY*( 30)Co 1 0.00000 0.00993 49. RY*( 31)Co 1 0.00000 0.42028 50. RY*( 32)Co 1 0.00000 2.62435 51. RY*( 33)Co 1 0.00000 5.12979 52. RY*( 34)Co 1 0.00000 -0.10637 53. RY*( 35)Co 1 0.00000 4.33949 54. RY*( 36)Co 1 0.00000 3.98830 55. RY*( 37)Co 1 0.00000 4.20435 56. RY*( 38)Co 1 0.00000 3.98830 57. RY*( 39)Co 1 0.00000 4.20435 58. RY*( 40)Co 1 0.00000 4.26987 59. RY*( 41)Co 1 0.00000 4.12314 60. RY*( 42)Co 1 0.00000 4.24282 61. RY*( 43)Co 1 0.00000 4.10960 62. RY*( 44)Co 1 0.00000 2.21074 63. RY*( 45)Co 1 0.00000 4.25826 64. RY*( 46)Co 1 0.00000 24.06344 65. RY*( 47)Co 1 0.00000 4.25826 ------------------------------- Total Lewis 11.99987 ( 99.9989%) Valence non-Lewis 0.00012 ( 0.0010%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 12.00000 (100.0000%) Charge unit 1 1.50000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\UB3LYP\6-311+G(2d,p)\Co1(4)\BESSELMAN\24-Mar-2 023\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\Co (quartet)\\0,4\Co\\Version=ES64L-G16RevC.01\State=4-A1G\HF =-1382.703679\S2=3.751381\S2-1=0.\S2A=3.750001\RMSD=1.387e-09\Dipole=0 .,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=OH [O(Co1)]\\@ The archive entry for this job was punched. TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 0 minutes 3.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 24 20:14:09 2023.