Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33541/Gau-891655.inp" -scrdir="/scratch/webmo-1704971/33541/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 891656. 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; ------------ Cr (triplet) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 3 Cr Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Cr(3) Framework group OH[O(Cr)] 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 24 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 0.2366580000D+06 0.5899542392D-03 0.3536400000D+05 0.4544832657D-02 0.8058310000D+04 0.2340151815D-01 0.2294230000D+04 0.9360607261D-01 0.7561180000D+03 0.2932291070D+00 0.2770000000D+03 0.6729411355D+00 S 1 1.00 0.000000000000 0.1101790000D+03 0.1000000000D+01 S 1 1.00 0.000000000000 0.4637100000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1482150000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.6132620000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1629590000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.6411770000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.9951100000D-01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3758300000D-01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1127500000D-01 0.1000000000D+01 P 5 1.00 0.000000000000 0.1478770000D+04 0.3274109208D-02 0.3514900000D+03 0.2636519520D-01 0.1138260000D+03 0.1221041693D+00 0.4315670000D+02 0.3555711320D+00 0.1777750000D+02 0.6134359523D+00 P 1 1.00 0.000000000000 0.7661280000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3077650000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1266190000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.4935340000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1206750000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3861000000D-01 0.1000000000D+01 D 3 1.00 0.000000000000 0.3402210000D+02 0.5369812984D-01 0.9431610000D+01 0.2898038244D+00 0.3159180000D+01 0.7818752178D+00 D 1 1.00 0.000000000000 0.1079950000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3465820000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.9120000000D-01 0.1000000000D+01 F 1 1.00 0.000000000000 0.1740000000D+01 0.1000000000D+01 F 1 1.00 0.000000000000 0.4350000000D+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 13 alpha electrons 11 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 65 RedAO= T EigKep= 1.02D-02 NBF= 18 4 4 4 2 11 11 11 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 4 4 2 11 11 11 ExpMin= 1.13D-02 ExpMax= 2.37D+05 ExpMxC= 8.06D+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) (A1G) (T2G) (T2G) (T2G) Virtual (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) Virtual (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) Initial guess = 0.0000 = 0.0000 = 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. SCF Done: E(UB3LYP) = -1044.31786415 A.U. after 16 cycles NFock= 16 Conv=0.90D-09 -V/T= 2.0010 = 0.0000 = 0.0000 = 1.0000 = 2.9294 S= 1.2831 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.9294, after 2.0179 SCF density gives NOpUse= 8 NOpAll= 48. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (?A) (?A) (?B) (?A) Virtual (?B) (?B) (?C) (?C) (?C) (?B) (?B) (?C) (?C) (?C) (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (?B) (T2G) (?B) (?C) (?C) (?C) (A2U) (?C) (?C) (?C) (?C) (?C) (?C) (A1G) (T2G) (T2G) (EG) (T2G) (EG) (?D) (?D) (?D) (A2U) (?D) (?D) (?D) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (?A) (?B) Virtual (?C) (?C) (?C) (?A) (?A) (?B) (?B) (?A) (?A) (?C) (?C) (?C) (?B) (?A) (?A) (?B) (?B) (?B) (?A) (?A) (?B) (?B) (?C) (?C) (A2U) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (A1G) (T2G) (EG) (EG) (T2G) (T2G) (?D) (?D) (A2U) (?D) (?D) (?D) (?D) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -215.64762 -24.61672 -20.92541 -20.91136 -20.91136 Alpha occ. eigenvalues -- -2.85679 -1.83693 -1.79822 -1.79822 -0.20805 Alpha occ. eigenvalues -- -0.20805 -0.19341 -0.18649 Alpha virt. eigenvalues -- -0.11494 -0.05293 -0.02232 -0.01349 -0.01349 Alpha virt. eigenvalues -- 0.00746 0.15694 0.16974 0.18088 0.18088 Alpha virt. eigenvalues -- 0.19048 0.19048 0.19419 0.19490 0.21302 Alpha virt. eigenvalues -- 1.12215 1.12215 1.12798 1.13556 1.15852 Alpha virt. eigenvalues -- 1.24863 1.24863 1.24922 1.24943 1.25712 Alpha virt. eigenvalues -- 1.27159 1.27159 1.37745 1.39882 1.39882 Alpha virt. eigenvalues -- 2.26963 4.75106 4.75106 4.75932 4.77069 Alpha virt. eigenvalues -- 4.78829 4.80198 4.80198 4.80239 4.80407 Alpha virt. eigenvalues -- 4.80614 4.83340 4.83340 6.76617 6.78996 Alpha virt. eigenvalues -- 6.78996 21.52955 29.23120 29.24852 29.24852 Alpha virt. eigenvalues -- 126.80025 682.48670 Beta occ. eigenvalues -- -215.64914 -24.57746 -20.88636 -20.88636 -20.87780 Beta occ. eigenvalues -- -2.74538 -1.70467 -1.70467 -1.66661 -0.16404 Beta occ. eigenvalues -- -0.13615 Beta virt. eigenvalues -- -0.02730 -0.02730 -0.01723 -0.01361 -0.00256 Beta virt. eigenvalues -- 0.00244 0.00244 0.00783 0.16069 0.17494 Beta virt. eigenvalues -- 0.17494 0.18909 0.19117 0.21123 0.21692 Beta virt. eigenvalues -- 0.21815 0.21815 1.14959 1.17687 1.18694 Beta virt. eigenvalues -- 1.18968 1.18968 1.26551 1.26551 1.27973 Beta virt. eigenvalues -- 1.29545 1.29545 1.29600 1.29718 1.42583 Beta virt. eigenvalues -- 1.42583 1.44888 2.32935 4.81651 4.83327 Beta virt. eigenvalues -- 4.84534 4.85103 4.85103 4.88294 4.88294 Beta virt. eigenvalues -- 4.90798 4.91425 4.91451 4.91573 4.91573 Beta virt. eigenvalues -- 6.84718 6.84718 6.87008 21.58868 29.28794 Beta virt. eigenvalues -- 29.28794 29.29897 126.81945 682.48911 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -215.64762 -24.61672 -20.92541 -20.91136 -20.91136 1 1 Cr 1S 0.45784 -0.15188 0.00000 0.00000 0.00000 2 2S 0.41113 -0.23226 0.00000 0.00000 0.00000 3 3S 0.22616 -0.11309 0.00000 0.00000 0.00000 4 4S 0.01719 0.48462 0.00000 0.00000 0.00000 5 5S -0.00323 0.62462 0.00000 0.00000 0.00000 6 6S 0.00095 0.05936 0.00000 0.00000 0.00000 7 7S -0.00044 -0.01348 0.00000 0.00000 0.00000 8 8S 0.00014 0.00362 0.00000 0.00000 0.00000 9 9S -0.00009 -0.00236 0.00000 0.00000 0.00000 10 10S 0.00003 0.00067 0.00000 0.00000 0.00000 11 11PX 0.00000 0.00000 0.00000 0.69541 0.00000 12 11PY 0.00000 0.00000 0.69499 0.00000 0.00000 13 11PZ 0.00000 0.00000 0.00000 0.00000 0.69541 14 12PX 0.00000 0.00000 0.00000 0.34163 0.00000 15 12PY 0.00000 0.00000 0.34183 0.00000 0.00000 16 12PZ 0.00000 0.00000 0.00000 0.00000 0.34163 17 13PX 0.00000 0.00000 0.00000 0.07936 0.00000 18 13PY 0.00000 0.00000 0.07973 0.00000 0.00000 19 13PZ 0.00000 0.00000 0.00000 0.00000 0.07936 20 14PX 0.00000 0.00000 0.00000 -0.00724 0.00000 21 14PY 0.00000 0.00000 -0.00724 0.00000 0.00000 22 14PZ 0.00000 0.00000 0.00000 0.00000 -0.00724 23 15PX 0.00000 0.00000 0.00000 0.00306 0.00000 24 15PY 0.00000 0.00000 0.00314 0.00000 0.00000 25 15PZ 0.00000 0.00000 0.00000 0.00000 0.00306 26 16PX 0.00000 0.00000 0.00000 -0.00087 0.00000 27 16PY 0.00000 0.00000 -0.00086 0.00000 0.00000 28 16PZ 0.00000 0.00000 0.00000 0.00000 -0.00087 29 17PX 0.00000 0.00000 0.00000 0.00032 0.00000 30 17PY 0.00000 0.00000 0.00032 0.00000 0.00000 31 17PZ 0.00000 0.00000 0.00000 0.00000 0.00032 32 18D 0 -0.00000 -0.00028 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 -0.00049 0.00000 0.00000 0.00000 36 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 19D 0 0.00000 0.00008 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 0.00014 0.00000 0.00000 0.00000 41 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 20D 0 -0.00000 -0.00004 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 -0.00007 0.00000 0.00000 0.00000 46 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 21D 0 0.00000 0.00001 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 0.00002 0.00000 0.00000 0.00000 51 21D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 22F 0 0.00000 0.00000 0.00000 0.00000 -0.00025 53 22F+1 0.00000 0.00000 0.00000 0.00014 0.00000 54 22F-1 0.00000 0.00000 -0.00001 0.00000 0.00000 55 22F+2 0.00000 0.00000 0.00000 0.00000 -0.00002 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00000 -0.00021 0.00000 58 22F-3 0.00000 0.00000 -0.00001 0.00000 0.00000 59 23F 0 0.00000 0.00000 0.00000 0.00000 0.00002 60 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000 61 23F-1 0.00000 0.00000 0.00001 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 0.00002 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00003 0.00000 65 23F-3 0.00000 0.00000 0.00001 0.00000 0.00000 6 7 8 9 10 (A1G)--O (T1U)--O (T1U)--O (T1U)--O O Eigenvalues -- -2.85679 -1.83693 -1.79822 -1.79822 -0.20805 1 1 Cr 1S 0.05736 0.00000 0.00000 0.00000 0.00000 2 2S 0.09208 0.00000 0.00000 0.00000 0.00000 3 3S 0.05078 0.00000 0.00000 0.00000 0.00000 4 4S -0.28835 0.00000 0.00000 0.00000 0.00000 5 5S -0.49311 0.00000 0.00000 0.00000 0.00000 6 6S 0.65862 0.00000 0.00000 0.00000 0.00000 7 7S 0.59033 0.00000 0.00000 0.00000 0.00000 8 8S 0.02453 0.00000 0.00000 0.00000 0.00000 9 9S -0.01107 0.00000 0.00000 0.00000 0.00000 10 10S 0.00280 0.00000 0.00000 0.00000 0.00000 11 11PX 0.00000 0.00000 -0.27661 0.00000 0.00000 12 11PY 0.00000 -0.27649 0.00000 0.00000 0.00000 13 11PZ 0.00000 0.00000 0.00000 -0.27661 0.00000 14 12PX 0.00000 0.00000 -0.12823 0.00000 0.00000 15 12PY 0.00000 -0.12855 0.00000 0.00000 0.00000 16 12PZ 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0.00000 -0.00000 64 23F+3 0.00000 0.00001 -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 0.00001 63 23F-2 -0.00000 -0.00000 0.00000 64 23F+3 -0.00000 -0.00000 0.00000 0.00001 65 23F-3 0.00000 -0.00000 -0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Cr 1S 0.87827 0.43904 0.43924 -0.00020 2 2S 0.79491 0.39747 0.39744 0.00003 3 3S 0.28888 0.14464 0.14424 0.00039 4 4S 0.89358 0.44489 0.44868 -0.00379 5 5S 1.09509 0.54900 0.54609 0.00292 6 6S 1.01722 0.50385 0.51337 -0.00953 7 7S 1.00739 0.51254 0.49485 0.01769 8 8S 0.57042 0.09667 0.47376 -0.37709 9 9S 0.56479 0.04041 0.52438 -0.48398 10 10S 0.01268 0.00213 0.01056 -0.00843 11 11PX 1.41602 0.70780 0.70822 -0.00042 12 11PY 1.41594 0.70734 0.70860 -0.00125 13 11PZ 1.41602 0.70780 0.70822 -0.00042 14 12PX 0.53982 0.26992 0.26990 0.00003 15 12PY 0.53990 0.27019 0.26971 0.00048 16 12PZ 0.53982 0.26992 0.26990 0.00003 17 13PX 0.51630 0.25932 0.25698 0.00234 18 13PY 0.51728 0.25925 0.25803 0.00123 19 13PZ 0.51630 0.25932 0.25698 0.00234 20 14PX 1.04028 0.52409 0.51619 0.00790 21 14PY 1.03985 0.52273 0.51712 0.00561 22 14PZ 1.04028 0.52409 0.51619 0.00790 23 15PX 0.47784 0.23484 0.24300 -0.00816 24 15PY 0.47716 0.23600 0.24116 -0.00516 25 15PZ 0.47784 0.23484 0.24300 -0.00816 26 16PX 0.01016 0.00418 0.00598 -0.00181 27 16PY 0.01036 0.00468 0.00569 -0.00101 28 16PZ 0.01016 0.00418 0.00598 -0.00181 29 17PX -0.00049 -0.00019 -0.00030 0.00012 30 17PY -0.00050 -0.00019 -0.00030 0.00011 31 17PZ -0.00049 -0.00019 -0.00030 0.00012 32 18D 0 0.06033 0.06008 0.00025 0.05983 33 18D+1 0.52580 0.28062 0.24518 0.03543 34 18D-1 0.28516 0.28516 0.00000 0.28516 35 18D+2 0.18098 0.18024 0.00074 0.17949 36 18D-2 0.28516 0.28516 0.00000 0.28516 37 19D 0 0.08026 0.07990 0.00036 0.07954 38 19D+1 0.69894 0.36954 0.32940 0.04014 39 19D-1 0.37583 0.37583 0.00000 0.37583 40 19D+2 0.24078 0.23969 0.00108 0.23861 41 19D-2 0.37583 0.37583 0.00000 0.37583 42 20D 0 0.06309 0.06243 0.00066 0.06177 43 20D+1 0.58585 0.28237 0.30348 -0.02110 44 20D-1 0.27970 0.27970 0.00000 0.27970 45 20D+2 0.18927 0.18729 0.00198 0.18531 46 20D-2 0.27970 0.27970 0.00000 0.27970 47 21D 0 0.01552 0.01494 0.00058 0.01436 48 21D+1 0.18941 0.06747 0.12194 -0.05447 49 21D-1 0.05931 0.05931 0.00000 0.05931 50 21D+2 0.04655 0.04481 0.00174 0.04307 51 21D-2 0.05931 0.05931 0.00000 0.05931 52 22F 0 0.00002 0.00002 0.00000 0.00002 53 22F+1 0.00001 0.00000 0.00001 -0.00001 54 22F-1 0.00000 0.00000 0.00000 -0.00000 55 22F+2 0.00002 0.00000 0.00002 -0.00001 56 22F-2 0.00000 0.00000 0.00000 -0.00000 57 22F+3 0.00003 0.00002 0.00001 0.00001 58 22F-3 0.00000 0.00000 0.00000 -0.00000 59 23F 0 0.00001 0.00001 0.00000 0.00001 60 23F+1 0.00001 0.00000 0.00001 -0.00001 61 23F-1 0.00000 0.00000 0.00000 -0.00000 62 23F+2 0.00002 0.00000 0.00002 -0.00002 63 23F-2 0.00000 0.00000 0.00000 -0.00000 64 23F+3 0.00002 0.00001 0.00000 0.00001 65 23F-3 0.00000 0.00000 0.00000 -0.00000 Condensed to atoms (all electrons): 1 1 Cr 24.000000 Atomic-Atomic Spin Densities. 1 1 Cr 2.000000 Mulliken charges and spin densities: 1 2 1 Cr -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 Cr -0.000000 2.000000 Electronic spatial extent (au): = 39.7989 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= -17.7149 YY= -18.1012 ZZ= -17.7149 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1288 YY= -0.2576 ZZ= 0.1288 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= -41.1941 YYYY= -42.6542 ZZZZ= -41.1941 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -14.0978 XXZZ= -15.4048 YYZZ= -14.0978 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 0.000000000000D+00 E-N=-2.481151996687D+03 KE= 1.043297477483D+03 Symmetry AG KE= 6.780587668864D+02 Symmetry B1G KE= 5.029863000566D+00 Symmetry B2G KE= 9.341590792256D+00 Symmetry B3G KE= 5.029863000566D+00 Symmetry AU KE= 2.613343722426D-36 Symmetry B1U KE= 1.152778007959D+02 Symmetry B2U KE= 1.152817922117D+02 Symmetry B3U KE= 1.152778007959D+02 Symmetry AG SP= 4.806778088398D-15 Symmetry B1G SP= 1.000000000000D+00 Symmetry B2G SP=-6.710782473488D-16 Symmetry B3G SP= 1.000000000000D+00 Symmetry AU SP=-4.392847183722D-37 Symmetry B1U SP=-9.658693626308D-15 Symmetry B2U SP= 1.052702758014D-14 Symmetry B3U SP=-9.258349102538D-15 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -215.647619 276.599517 2 (A1G)--O -24.616721 49.473262 3 (T1U)--O -20.925408 48.569982 4 (T1U)--O -20.911357 48.606055 5 (T1U)--O -20.911357 48.606055 6 (A1G)--O -2.856790 10.352418 7 (T1U)--O -1.836927 9.037368 8 (T1U)--O -1.798216 9.044604 9 (T1U)--O -1.798216 9.044604 10 O -0.208050 5.029863 11 O -0.208050 5.029863 12 O -0.193411 4.394357 13 O -0.186490 4.953681 14 V -0.114944 1.283505 15 V -0.052928 4.426993 16 V -0.022322 0.374739 17 V -0.013487 0.330223 18 V -0.013487 0.330223 19 V 0.007464 0.150557 20 V 0.156944 0.951207 21 V 0.169741 1.005585 22 V 0.180878 1.014225 23 V 0.180878 1.014225 24 V 0.190481 1.033144 25 V 0.190481 1.033144 26 V 0.194193 1.079992 27 V 0.194904 1.089783 28 V 0.213024 1.398792 29 (T2G)--V 1.122145 4.384614 30 (T2G)--V 1.122145 4.384614 31 V 1.127980 4.420651 32 (T2G)--V 1.135563 4.412718 33 V 1.158520 4.545619 34 V 1.248626 1.995725 35 V 1.248626 1.995725 36 V 1.249220 1.990506 37 (A2U)--V 1.249433 1.984466 38 V 1.257117 1.983920 39 V 1.271595 1.986911 40 V 1.271595 1.986911 41 V 1.377452 5.852994 42 V 1.398816 5.851258 43 V 1.398816 5.851258 44 (A1G)--V 2.269628 11.504968 45 (T2G)--V 4.751056 15.234612 46 (T2G)--V 4.751056 15.234612 47 (EG)--V 4.759324 15.249896 48 (T2G)--V 4.770690 15.235842 49 (EG)--V 4.788293 15.310830 50 V 4.801977 8.349721 51 V 4.801977 8.349721 52 V 4.802386 8.349505 53 (A2U)--V 4.804065 8.349264 54 V 4.806140 8.349810 55 V 4.833403 8.351923 56 V 4.833403 8.351923 57 (T1U)--V 6.766175 21.031604 58 (T1U)--V 6.789962 21.033740 59 (T1U)--V 6.789962 21.033740 60 (A1G)--V 21.529545 74.048148 61 (T1U)--V 29.231195 87.760997 62 (T1U)--V 29.248517 87.742625 63 (T1U)--V 29.248517 87.742625 64 (A1G)--V 126.800247 296.770988 65 (A1G)--V 682.486698 1374.788139 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -215.649139 276.601968 2 (A1G)--O -24.577456 49.590407 3 (T1U)--O -20.886358 48.696560 4 (T1U)--O -20.886358 48.696560 5 (T1U)--O -20.877801 48.721253 6 (A1G)--O -2.745383 10.292647 7 (T1U)--O -1.704666 8.930582 8 (T1U)--O -1.704666 8.930582 9 (T1U)--O -1.666615 8.953189 10 O -0.164040 0.754192 11 O -0.136154 4.387909 12 V -0.027303 0.358856 13 V -0.027303 0.358856 14 V -0.017229 0.311332 15 V -0.013611 3.735563 16 V -0.002559 3.300802 17 V 0.002441 3.590602 18 V 0.002441 3.590602 19 V 0.007827 0.490519 20 V 0.160685 0.948497 21 V 0.174939 0.970150 22 V 0.174939 0.970150 23 V 0.189092 0.990070 24 V 0.191171 1.412903 25 V 0.211225 1.899608 26 V 0.216923 1.959690 27 V 0.218151 2.029493 28 V 0.218151 2.029493 29 V 1.149594 4.588420 30 V 1.176872 4.695457 31 V 1.186943 4.702705 32 V 1.189680 4.724097 33 V 1.189680 4.724097 34 V 1.265505 1.983257 35 V 1.265505 1.983257 36 (A2U)--V 1.279728 1.974116 37 V 1.295449 1.991217 38 V 1.295449 1.991217 39 V 1.296005 1.981061 40 V 1.297176 1.974210 41 V 1.425833 5.896104 42 V 1.425833 5.896104 43 V 1.448882 5.914603 44 (A1G)--V 2.329350 11.569886 45 (T2G)--V 4.816507 15.293001 46 (EG)--V 4.833269 15.351606 47 (EG)--V 4.845340 15.328689 48 (T2G)--V 4.851025 15.338042 49 (T2G)--V 4.851025 15.338042 50 V 4.882942 8.357865 51 V 4.882942 8.357865 52 (A2U)--V 4.907975 8.359614 53 V 4.914250 8.359519 54 V 4.914512 8.359849 55 V 4.915732 8.360344 56 V 4.915732 8.360344 57 (T1U)--V 6.847183 21.067290 58 (T1U)--V 6.847183 21.067290 59 (T1U)--V 6.870082 21.062659 60 (A1G)--V 21.588678 74.010036 61 (T1U)--V 29.287938 87.694787 62 (T1U)--V 29.287938 87.694787 63 (T1U)--V 29.298975 87.679266 64 (A1G)--V 126.819450 296.744394 65 (A1G)--V 682.489110 1374.782965 Total kinetic energy from orbitals= 1.043297477483D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cr(53) -2.85244 361.06615 128.83738 120.43870 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -1.282072 2.564144 -1.282072 -------------------------------------------------------- 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 -1.2821 38.743 13.824 12.923 1.0000 0.0000 0.0000 1 Cr(53) Bbb -1.2821 38.743 13.824 12.923 0.0000 0.0000 1.0000 Bcc 2.5641 -77.486 -27.649 -25.847 -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: Cr (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 Cr 1 S Cor( 1S) 2.00000 2 Cr 1 S Cor( 2S) 2.00000 3 Cr 1 S Cor( 3S) 1.99993 4 Cr 1 S Val( 4S) 1.12202 5 Cr 1 S Ryd( 5S) 0.00128 6 Cr 1 S Ryd( 6S) 0.00000 7 Cr 1 S Ryd( 7S) 0.00000 8 Cr 1 S Ryd(10S) 0.00000 9 Cr 1 S Ryd( 9S) 0.00000 10 Cr 1 S Ryd( 8S) 0.00000 11 Cr 1 px Cor( 2p) 2.00000 12 Cr 1 px Cor( 3p) 1.99989 13 Cr 1 px Val( 4p) 0.00004 14 Cr 1 px Ryd( 5p) 0.00000 15 Cr 1 px Ryd( 6p) 0.00000 16 Cr 1 px Ryd( 8p) 0.00000 17 Cr 1 px Ryd( 7p) 0.00000 18 Cr 1 py Cor( 2p) 2.00000 19 Cr 1 py Cor( 3p) 1.99998 20 Cr 1 py Val( 4p) 0.00001 21 Cr 1 py Ryd( 5p) 0.00000 22 Cr 1 py Ryd( 6p) 0.00000 23 Cr 1 py Ryd( 8p) 0.00000 24 Cr 1 py Ryd( 7p) 0.00000 25 Cr 1 pz Cor( 2p) 2.00000 26 Cr 1 pz Cor( 3p) 1.99989 27 Cr 1 pz Val( 4p) 0.00004 28 Cr 1 pz Ryd( 5p) 0.00000 29 Cr 1 pz Ryd( 6p) 0.00000 30 Cr 1 pz Ryd( 8p) 0.00000 31 Cr 1 pz Ryd( 7p) 0.00000 32 Cr 1 dxy Val( 3d) 0.99905 33 Cr 1 dxy Ryd( 4d) 0.00095 34 Cr 1 dxy Ryd( 5d) 0.00000 35 Cr 1 dxy Ryd( 6d) 0.00000 36 Cr 1 dxz Val( 3d) 1.99290 37 Cr 1 dxz Ryd( 4d) 0.00709 38 Cr 1 dxz Ryd( 5d) 0.00000 39 Cr 1 dxz Ryd( 6d) 0.00000 40 Cr 1 dyz Val( 3d) 0.99905 41 Cr 1 dyz Ryd( 4d) 0.00095 42 Cr 1 dyz Ryd( 5d) 0.00000 43 Cr 1 dyz Ryd( 6d) 0.00000 44 Cr 1 dx2y2 Val( 3d) 0.65680 45 Cr 1 dx2y2 Ryd( 4d) 0.00076 46 Cr 1 dx2y2 Ryd( 5d) 0.00001 47 Cr 1 dx2y2 Ryd( 6d) 0.00000 48 Cr 1 dz2 Val( 3d) 0.21893 49 Cr 1 dz2 Ryd( 4d) 0.00025 50 Cr 1 dz2 Ryd( 5d) 0.00000 51 Cr 1 dz2 Ryd( 6d) 0.00000 52 Cr 1 f(0) Ryd( 4f) 0.00003 53 Cr 1 f(0) Ryd( 5f) 0.00000 54 Cr 1 f(C1) Ryd( 4f) 0.00002 55 Cr 1 f(C1) Ryd( 5f) 0.00000 56 Cr 1 f(S1) Ryd( 4f) 0.00000 57 Cr 1 f(S1) Ryd( 5f) 0.00000 58 Cr 1 f(C2) Ryd( 4f) 0.00004 59 Cr 1 f(C2) Ryd( 5f) 0.00000 60 Cr 1 f(S2) Ryd( 5f) 0.00000 61 Cr 1 f(S2) Ryd( 4f) 0.00000 62 Cr 1 f(C3) Ryd( 4f) 0.00004 63 Cr 1 f(C3) Ryd( 5f) 0.00000 64 Cr 1 f(S3) Ryd( 4f) 0.00001 65 Cr 1 f(S3) Ryd( 5f) 0.00000 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cr 1 -0.00000 17.99970 5.98885 0.01145 24.00000 ======================================================================= * Total * -0.00000 17.99970 5.98885 0.01145 24.00000 Natural Population -------------------------------------------------------- Core 17.99970 ( 99.9983% of 18) Valence 5.98885 ( 99.8142% of 6) Natural Minimal Basis 23.98855 ( 99.9523% of 24) Natural Rydberg Basis 0.01145 ( 0.0477% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cr 1 [core]4S( 1.12)3d( 4.87)4d( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cr 1 S Cor( 1S) 1.00000 -215.64760 2 Cr 1 S Cor( 2S) 1.00000 -24.58973 3 Cr 1 S Cor( 3S) 0.99999 -2.88361 4 Cr 1 S Val( 4S) 0.12951 -0.12488 5 Cr 1 S Ryd( 5S) 0.00113 0.15595 6 Cr 1 S Ryd( 6S) 0.00000 4.49904 7 Cr 1 S Ryd( 7S) 0.00000 17.77069 8 Cr 1 S Ryd( 8S) 0.00000 68.63255 9 Cr 1 S Ryd( 9S) 0.00000 92.94656 10 Cr 1 S Ryd(10S) 0.00000 649.24523 11 Cr 1 px Cor( 2p) 1.00000 -20.88230 12 Cr 1 px Cor( 3p) 0.99995 -1.82708 13 Cr 1 px Val( 4p) 0.00002 0.52267 14 Cr 1 px Ryd( 6p) 0.00000 8.69699 15 Cr 1 px Ryd( 5p) 0.00000 4.09375 16 Cr 1 px Ryd( 8p) 0.00000 15.55445 17 Cr 1 px Ryd( 7p) 0.00000 8.73625 18 Cr 1 py Cor( 2p) 1.00000 -20.89573 19 Cr 1 py Cor( 3p) 0.99999 -1.86656 20 Cr 1 py Val( 4p) 0.00001 0.49720 21 Cr 1 py Ryd( 6p) 0.00000 8.67472 22 Cr 1 py Ryd( 5p) 0.00000 4.08228 23 Cr 1 py Ryd( 8p) 0.00000 15.54003 24 Cr 1 py Ryd( 7p) 0.00000 8.72779 25 Cr 1 pz Cor( 2p) 1.00000 -20.88230 26 Cr 1 pz Cor( 3p) 0.99995 -1.82708 27 Cr 1 pz Val( 4p) 0.00002 0.52267 28 Cr 1 pz Ryd( 6p) 0.00000 8.69699 29 Cr 1 pz Ryd( 5p) 0.00000 4.09375 30 Cr 1 pz Ryd( 8p) 0.00000 15.55445 31 Cr 1 pz Ryd( 7p) 0.00000 8.73625 32 Cr 1 dxy Val( 3d) 0.99905 -0.20760 33 Cr 1 dxy Ryd( 4d) 0.00095 0.26142 34 Cr 1 dxy Ryd( 5d) 0.00000 1.14988 35 Cr 1 dxy Ryd( 6d) 0.00000 4.65193 36 Cr 1 dxz Val( 3d) 0.99978 -0.18638 37 Cr 1 dxz Ryd( 4d) 0.00022 0.26848 38 Cr 1 dxz Ryd( 5d) 0.00000 1.16156 39 Cr 1 dxz Ryd( 6d) 0.00000 4.67030 40 Cr 1 dyz Val( 3d) 0.99905 -0.20760 41 Cr 1 dyz Ryd( 4d) 0.00095 0.26142 42 Cr 1 dyz Ryd( 5d) 0.00000 1.14988 43 Cr 1 dyz Ryd( 6d) 0.00000 4.65193 44 Cr 1 dx2y2 Val( 3d) 0.65196 -0.14989 45 Cr 1 dx2y2 Ryd( 4d) 0.00007 0.27333 46 Cr 1 dx2y2 Ryd( 5d) 0.00000 1.16225 47 Cr 1 dx2y2 Ryd( 6d) 0.00000 4.66532 48 Cr 1 dz2 Val( 3d) 0.21732 -0.08401 49 Cr 1 dz2 Ryd( 4d) 0.00002 0.28536 50 Cr 1 dz2 Ryd( 5d) 0.00000 1.17558 51 Cr 1 dz2 Ryd( 6d) 0.00000 4.67802 52 Cr 1 f(0) Ryd( 4f) 0.00003 2.48495 53 Cr 1 f(0) Ryd( 5f) 0.00000 3.60515 54 Cr 1 f(C1) Ryd( 4f) 0.00000 2.48909 55 Cr 1 f(C1) Ryd( 5f) 0.00000 3.60917 56 Cr 1 f(S1) Ryd( 4f) 0.00000 2.46599 57 Cr 1 f(S1) Ryd( 5f) 0.00000 3.59297 58 Cr 1 f(C2) Ryd( 4f) 0.00000 2.46932 59 Cr 1 f(C2) Ryd( 5f) 0.00000 3.59654 60 Cr 1 f(S2) Ryd( 4f) 0.00000 2.46152 61 Cr 1 f(S2) Ryd( 5f) 0.00000 3.59197 62 Cr 1 f(C3) Ryd( 4f) 0.00003 2.46519 63 Cr 1 f(C3) Ryd( 5f) 0.00000 3.59252 64 Cr 1 f(S3) Ryd( 4f) 0.00000 2.46413 65 Cr 1 f(S3) Ryd( 5f) 0.00000 3.59196 WARNING: Population inversion found on atom Cr 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cr 1 -1.00000 8.99988 3.99670 0.00342 13.00000 ======================================================================= * Total * -1.00000 8.99988 3.99670 0.00342 13.00000 Natural Population -------------------------------------------------------- Core 8.99988 ( 99.9986% of 9) Valence 3.99670 ( 99.9175% of 4) Natural Minimal Basis 12.99658 ( 99.9737% of 13) Natural Rydberg Basis 0.00342 ( 0.0263% of 13) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cr 1 [core]4S( 0.13)3d( 3.87) 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 12.99988 0.00012 9 0 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 8.99988 ( 99.999% of 9) Valence Lewis 4.00000 (100.000% of 4) ================== ============================ Total Lewis 12.99988 ( 99.999% of 13) ----------------------------------------------------- Valence non-Lewis 0.00010 ( 0.001% of 13) Rydberg non-Lewis 0.00002 ( 0.000% of 13) ================== ============================ Total non-Lewis 0.00012 ( 0.001% of 13) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1)Cr 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)Cr 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)Cr 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)Cr 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. (0.99995) CR ( 5)Cr 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)Cr 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)Cr 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)Cr 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. (0.99995) CR ( 9)Cr 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)Cr 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 0.9995 -0.0309 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.00000) LP ( 2)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0148 -0.0014 -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 12. (1.00000) LP ( 3)Cr 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 0.9995 -0.0309 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.00000) LP ( 4)Cr 1 s( 13.06%)p 0.00( 0.00%)d 6.65( 86.94%) -0.0000 -0.0000 0.0000 0.3599 0.0336 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.8074 0.0079 -0.0020 -0.0003 -0.4662 0.0046 -0.0012 -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 14. (0.00005) LP*( 5)Cr 1 s( 0.00%)p 1.00( 38.58%)d 0.00( 0.00%) f 1.59( 61.42%) 15. (0.00005) LP*( 6)Cr 1 s( 0.00%)p 1.00( 38.58%)d 0.00( 0.00%) f 1.59( 61.42%) 16. (0.00000) LP*( 7)Cr 1 s(100.00%) 17. (0.00000) LP*( 8)Cr 1 s(100.00%) 18. (0.00000) LP*( 9)Cr 1 s(100.00%) 19. (0.00000) RY*( 1)Cr 1 s(100.00%) 20. (0.00000) RY*( 2)Cr 1 s(100.00%) 21. (0.00000) RY*( 3)Cr 1 s( 0.00%)p 1.00( 47.29%)d 0.00( 0.00%) f 1.11( 52.71%) 22. (0.00000) RY*( 4)Cr 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 23. (0.00000) RY*( 5)Cr 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.00%) f 0.00( 0.02%) 24. (0.00000) RY*( 6)Cr 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 7)Cr 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 26. (0.00001) RY*( 8)Cr 1 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 9)Cr 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*(10)Cr 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(11)Cr 1 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*(12)Cr 1 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*(13)Cr 1 s( 0.00%)p 1.00( 58.30%)d 0.00( 0.00%) f 0.72( 41.70%) 32. (0.00000) RY*(14)Cr 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 33. (0.00000) RY*(15)Cr 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.00%) f 0.00( 0.02%) 34. (0.00000) RY*(16)Cr 1 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*(17)Cr 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 36. (0.00000) RY*(18)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(19)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*(20)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*(21)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(22)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(25)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(26)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(27)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(28)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(29)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(30)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(31)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(32)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*(33)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY*(34)Cr 1 s( 87.03%)p 0.00( 0.00%)d 0.15( 12.97%) 53. (0.00000) RY*(35)Cr 1 s( 0.00%)p 0.00( 0.01%)d 0.00( 0.00%) f 1.00( 99.99%) 54. (0.00000) RY*(36)Cr 1 s( 0.00%)p 1.00( 13.35%)d 0.00( 0.00%) f 6.49( 86.65%) 55. (0.00000) RY*(37)Cr 1 s( 0.00%)p 1.00( 0.66%)d 0.00( 0.00%) f99.99( 99.34%) 56. (0.00000) RY*(38)Cr 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 57. (0.00000) RY*(39)Cr 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 58. (0.00000) RY*(40)Cr 1 s( 0.00%)p 1.00( 2.85%)d 0.00( 0.00%) f34.06( 97.15%) 59. (0.00000) RY*(41)Cr 1 s( 0.00%)p 1.00( 0.28%)d 0.00( 0.00%) f99.99( 99.72%) 60. (0.00000) RY*(42)Cr 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 61. (0.00000) RY*(43)Cr 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 62. (0.00000) RY*(44)Cr 1 s( 99.90%)p 0.00( 0.00%)d 0.00( 0.10%) 63. (0.00000) RY*(45)Cr 1 s( 0.00%)p 1.00( 0.16%)d 0.00( 0.00%) f99.99( 99.84%) 64. (0.00000) RY*(46)Cr 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 65. (0.00000) RY*(47)Cr 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 (Cr) 1. CR ( 1)Cr 1 1.00000 -215.64760 2. CR ( 2)Cr 1 1.00000 -24.58973 3. CR ( 3)Cr 1 0.99999 -2.88361 4. CR ( 4)Cr 1 1.00000 -20.88230 5. CR ( 5)Cr 1 0.99995 -1.82708 6. CR ( 6)Cr 1 1.00000 -20.89573 7. CR ( 7)Cr 1 0.99999 -1.86656 8. CR ( 8)Cr 1 1.00000 -20.88230 9. CR ( 9)Cr 1 0.99995 -1.82708 10. LP ( 1)Cr 1 1.00000 -0.20805 11. LP ( 2)Cr 1 1.00000 -0.18649 12. LP ( 3)Cr 1 1.00000 -0.20805 13. LP ( 4)Cr 1 1.00000 -0.19357 14. LP*( 5)Cr 1 0.00005 1.82730 15. LP*( 6)Cr 1 0.00005 1.82730 16. LP*( 7)Cr 1 0.00000 4.49904 17. LP*( 8)Cr 1 0.00000 17.77069 18. LP*( 9)Cr 1 0.00000 68.63255 19. RY*( 1)Cr 1 0.00000 92.94656 20. RY*( 2)Cr 1 0.00000 649.24523 21. RY*( 3)Cr 1 0.00000 1.48295 22. RY*( 4)Cr 1 0.00000 8.69296 23. RY*( 5)Cr 1 0.00000 4.11768 24. RY*( 6)Cr 1 0.00000 15.55439 25. RY*( 7)Cr 1 0.00000 8.73745 26. RY*( 8)Cr 1 0.00001 0.49720 27. RY*( 9)Cr 1 0.00000 8.67472 28. RY*( 10)Cr 1 0.00000 4.08228 29. RY*( 11)Cr 1 0.00000 15.54003 30. RY*( 12)Cr 1 0.00000 8.72779 31. RY*( 13)Cr 1 0.00000 1.33228 32. RY*( 14)Cr 1 0.00000 8.69397 33. RY*( 15)Cr 1 0.00000 4.11845 34. RY*( 16)Cr 1 0.00000 15.55439 35. RY*( 17)Cr 1 0.00000 8.73745 36. RY*( 18)Cr 1 0.00000 0.26187 37. RY*( 19)Cr 1 0.00000 1.14988 38. RY*( 20)Cr 1 0.00000 4.65193 39. RY*( 21)Cr 1 0.00000 0.26858 40. RY*( 22)Cr 1 0.00000 1.16157 41. RY*( 23)Cr 1 0.00000 4.67030 42. RY*( 24)Cr 1 0.00000 0.26187 43. RY*( 25)Cr 1 0.00000 1.14988 44. RY*( 26)Cr 1 0.00000 4.65193 45. RY*( 27)Cr 1 0.00000 0.27336 46. RY*( 28)Cr 1 0.00000 1.16225 47. RY*( 29)Cr 1 0.00000 4.66532 48. RY*( 30)Cr 1 0.00000 -0.05107 49. RY*( 31)Cr 1 0.00000 0.28537 50. RY*( 32)Cr 1 0.00000 1.17557 51. RY*( 33)Cr 1 0.00000 4.67802 52. RY*( 34)Cr 1 0.00000 -0.11457 53. RY*( 35)Cr 1 0.00000 3.56933 54. RY*( 36)Cr 1 0.00000 2.22499 55. RY*( 37)Cr 1 0.00000 3.69471 56. RY*( 38)Cr 1 0.00000 2.46599 57. RY*( 39)Cr 1 0.00000 3.59297 58. RY*( 40)Cr 1 0.00000 2.41769 59. RY*( 41)Cr 1 0.00000 3.50922 60. RY*( 42)Cr 1 0.00000 2.46152 61. RY*( 43)Cr 1 0.00000 3.59197 62. RY*( 44)Cr 1 0.00000 0.15634 63. RY*( 45)Cr 1 0.00000 3.42766 64. RY*( 46)Cr 1 0.00000 2.46413 65. RY*( 47)Cr 1 0.00000 3.59196 ------------------------------- Total Lewis 12.99988 ( 99.9991%) Valence non-Lewis 0.00010 ( 0.0008%) Rydberg non-Lewis 0.00002 ( 0.0001%) ------------------------------- Total unit 1 13.00000 (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 Cr 1 S Cor( 1S) 1.00000 -215.64912 2 Cr 1 S Cor( 2S) 1.00000 -24.55217 3 Cr 1 S Cor( 3S) 0.99994 -2.77043 4 Cr 1 S Val( 4S) 0.99252 -0.16275 5 Cr 1 S Ryd( 5S) 0.00015 0.16621 6 Cr 1 S Ryd( 6S) 0.00000 4.54534 7 Cr 1 S Ryd( 7S) 0.00000 17.82976 8 Cr 1 S Ryd( 8S) 0.00000 68.64062 9 Cr 1 S Ryd( 9S) 0.00000 92.96633 10 Cr 1 S Ryd(10S) 0.00000 649.24565 11 Cr 1 px Cor( 2p) 1.00000 -20.85889 12 Cr 1 px Cor( 3p) 0.99995 -1.73194 13 Cr 1 px Val( 4p) 0.00002 0.53413 14 Cr 1 px Ryd( 7p) 0.00000 8.75038 15 Cr 1 px Ryd( 5p) 0.00000 4.09458 16 Cr 1 px Ryd( 8p) 0.00000 15.57897 17 Cr 1 px Ryd( 6p) 0.00000 8.74975 18 Cr 1 py Cor( 2p) 1.00000 -20.85084 19 Cr 1 py Cor( 3p) 0.99999 -1.69353 20 Cr 1 py Val( 4p) 0.00001 0.56233 21 Cr 1 py Ryd( 7p) 0.00000 8.76932 22 Cr 1 py Ryd( 5p) 0.00000 4.10778 23 Cr 1 py Ryd( 8p) 0.00000 15.59310 24 Cr 1 py Ryd( 6p) 0.00000 8.75702 25 Cr 1 pz Cor( 2p) 1.00000 -20.85889 26 Cr 1 pz Cor( 3p) 0.99995 -1.73194 27 Cr 1 pz Val( 4p) 0.00002 0.53413 28 Cr 1 pz Ryd( 7p) 0.00000 8.75038 29 Cr 1 pz Ryd( 5p) 0.00000 4.09458 30 Cr 1 pz Ryd( 8p) 0.00000 15.57897 31 Cr 1 pz Ryd( 6p) 0.00000 8.74975 32 Cr 1 dxy Val( 3d) 0.00000 0.01577 33 Cr 1 dxy Ryd( 4d) 0.00000 0.29737 34 Cr 1 dxy Ryd( 5d) 0.00000 1.20769 35 Cr 1 dxy Ryd( 6d) 0.00000 4.74046 36 Cr 1 dxz Val( 3d) 0.99312 -0.13337 37 Cr 1 dxz Ryd( 4d) 0.00688 0.27024 38 Cr 1 dxz Ryd( 5d) 0.00000 1.17533 39 Cr 1 dxz Ryd( 6d) 0.00000 4.70892 40 Cr 1 dyz Val( 3d) 0.00000 0.01577 41 Cr 1 dyz Ryd( 4d) 0.00000 0.29737 42 Cr 1 dyz Ryd( 5d) 0.00000 1.20769 43 Cr 1 dyz Ryd( 6d) 0.00000 4.74046 44 Cr 1 dx2y2 Val( 3d) 0.00485 0.00608 45 Cr 1 dx2y2 Ryd( 4d) 0.00070 0.29484 46 Cr 1 dx2y2 Ryd( 5d) 0.00000 1.20325 47 Cr 1 dx2y2 Ryd( 6d) 0.00000 4.73246 48 Cr 1 dz2 Val( 3d) 0.00162 0.00012 49 Cr 1 dz2 Ryd( 4d) 0.00023 0.29159 50 Cr 1 dz2 Ryd( 5d) 0.00000 1.19940 51 Cr 1 dz2 Ryd( 6d) 0.00000 4.72627 52 Cr 1 f(0) Ryd( 4f) 0.00000 2.54135 53 Cr 1 f(0) Ryd( 5f) 0.00000 3.63640 54 Cr 1 f(C1) Ryd( 4f) 0.00002 2.52480 55 Cr 1 f(C1) Ryd( 5f) 0.00000 3.62569 56 Cr 1 f(S1) Ryd( 4f) 0.00000 2.56024 57 Cr 1 f(S1) Ryd( 5f) 0.00000 3.65093 58 Cr 1 f(C2) Ryd( 4f) 0.00003 2.54327 59 Cr 1 f(C2) Ryd( 5f) 0.00000 3.63920 60 Cr 1 f(S2) Ryd( 4f) 0.00000 2.54699 61 Cr 1 f(S2) Ryd( 5f) 0.00000 3.64071 62 Cr 1 f(C3) Ryd( 4f) 0.00001 2.55982 63 Cr 1 f(C3) Ryd( 5f) 0.00000 3.64991 64 Cr 1 f(S3) Ryd( 4f) 0.00000 2.56023 65 Cr 1 f(S3) Ryd( 5f) 0.00000 3.65076 WARNING: Population inversion found on atom Cr 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cr 1 1.00000 8.99982 1.99215 0.00803 11.00000 ======================================================================= * Total * 1.00000 8.99982 1.99215 0.00803 11.00000 Natural Population -------------------------------------------------------- Core 8.99982 ( 99.9980% of 9) Valence 1.99215 ( 99.6075% of 2) Natural Minimal Basis 10.99197 ( 99.9270% of 11) Natural Rydberg Basis 0.00803 ( 0.0730% of 11) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cr 1 [core]4S( 0.99)3d( 1.00)4d( 0.01) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 10.99982 0.00018 9 0 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 8.99982 ( 99.998% of 9) Valence Lewis 2.00000 (100.000% of 2) ================== ============================ Total Lewis 10.99982 ( 99.998% of 11) ----------------------------------------------------- Valence non-Lewis 0.00017 ( 0.002% of 11) Rydberg non-Lewis 0.00001 ( 0.000% of 11) ================== ============================ Total non-Lewis 0.00018 ( 0.002% of 11) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1)Cr 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)Cr 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. (0.99994) CR ( 3)Cr 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)Cr 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. (0.99995) CR ( 5)Cr 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)Cr 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)Cr 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)Cr 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. (0.99995) CR ( 9)Cr 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)Cr 1 s( 99.27%)p 0.00( 0.00%)d 0.01( 0.73%) -0.0000 0.0000 0.0000 0.9963 -0.0121 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0693 0.0263 0.0016 -0.0002 0.0400 0.0152 0.0009 -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 11. (1.00000) LP ( 2)Cr 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 0.9966 0.0829 -0.0008 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.00005) LP*( 3)Cr 1 s( 0.00%)p 1.00( 38.01%)d 0.00( 0.00%) f 1.63( 61.99%) 13. (0.00006) LP*( 4)Cr 1 s( 2.68%)p 0.00( 0.00%)d36.38( 97.32%) 14. (0.00005) LP*( 5)Cr 1 s( 0.00%)p 1.00( 38.01%)d 0.00( 0.00%) f 1.63( 61.99%) 15. (0.00000) LP*( 6)Cr 1 s(100.00%) 16. (0.00000) LP*( 7)Cr 1 s(100.00%) 17. (0.00000) LP*( 8)Cr 1 s(100.00%) 18. (0.00000) LP*( 9)Cr 1 s( 97.09%)p 0.00( 0.00%)d 0.03( 2.91%) 19. (0.00000) RY*( 1)Cr 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.00%) f 0.00( 0.03%) 20. (0.00000) RY*( 2)Cr 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 21. (0.00000) RY*( 3)Cr 1 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 4)Cr 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 23. (0.00001) RY*( 5)Cr 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*( 6)Cr 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 7)Cr 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 8)Cr 1 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 9)Cr 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*(10)Cr 1 s( 0.00%)p 1.00( 59.52%)d 0.00( 0.00%) f 0.68( 40.48%) 29. (0.00000) RY*(11)Cr 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.00%) f 0.00( 0.03%) 30. (0.00000) RY*(12)Cr 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 31. (0.00000) RY*(13)Cr 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 32. (0.00000) RY*(14)Cr 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 33. (0.00000) RY*(15)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(16)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(17)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00000) RY*(18)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(19)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*(20)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*(21)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(22)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(25)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(26)Cr 1 s( 99.55%)p 0.00( 0.00%)d 0.00( 0.45%) 45. (0.00000) RY*(27)Cr 1 s( 0.59%)p 0.00( 0.00%)d99.99( 99.41%) 46. (0.00000) RY*(28)Cr 1 s( 0.02%)p 0.00( 0.00%)d99.99( 99.98%) 47. (0.00000) RY*(29)Cr 1 s( 0.03%)p 0.00( 0.00%)d99.99( 99.97%) 48. (0.00000) RY*(30)Cr 1 s( 0.67%)p 0.00( 0.00%)d99.99( 99.33%) 49. (0.00000) RY*(31)Cr 1 s( 0.13%)p 0.00( 0.00%)d99.99( 99.87%) 50. (0.00000) RY*(32)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*(33)Cr 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 52. (0.00000) RY*(34)Cr 1 s( 0.00%)p 1.00( 0.41%)d 0.00( 0.00%) f99.99( 99.59%) 53. (0.00000) RY*(35)Cr 1 s( 0.00%)p 1.00( 2.04%)d 0.00( 0.00%) f47.93( 97.96%) 54. (0.00000) RY*(36)Cr 1 s( 0.00%)p 1.00( 48.06%)d 0.00( 0.00%) f 1.08( 51.94%) 55. (0.00000) RY*(37)Cr 1 s( 0.00%)p 1.00( 0.48%)d 0.00( 0.00%) f99.99( 99.52%) 56. (0.00000) RY*(38)Cr 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 57. (0.00000) RY*(39)Cr 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 58. (0.00000) RY*(40)Cr 1 s( 99.97%)p 0.00( 0.00%)d 0.00( 0.03%) 59. (0.00000) RY*(41)Cr 1 s( 0.00%)p 1.00( 0.05%)d 0.00( 0.00%) f99.99( 99.95%) 60. (0.00000) RY*(42)Cr 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 61. (0.00000) RY*(43)Cr 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 62. (0.00000) RY*(44)Cr 1 s( 0.00%)p 1.00( 13.39%)d 0.00( 0.00%) f 6.47( 86.61%) 63. (0.00000) RY*(45)Cr 1 s( 0.00%)p 1.00( 0.09%)d 0.00( 0.00%) f99.99( 99.91%) 64. (0.00000) RY*(46)Cr 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 65. (0.00000) RY*(47)Cr 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 (Cr) 1. CR ( 1)Cr 1 1.00000 -215.64912 2. CR ( 2)Cr 1 1.00000 -24.55217 3. CR ( 3)Cr 1 0.99994 -2.77043 4. CR ( 4)Cr 1 1.00000 -20.85889 5. CR ( 5)Cr 1 0.99995 -1.73194 6. CR ( 6)Cr 1 1.00000 -20.85084 7. CR ( 7)Cr 1 0.99999 -1.69353 8. CR ( 8)Cr 1 1.00000 -20.85889 9. CR ( 9)Cr 1 0.99995 -1.73194 10. LP ( 1)Cr 1 1.00000 -0.16413 11. LP ( 2)Cr 1 1.00000 -0.13615 12. LP*( 3)Cr 1 0.00005 1.69676 13. LP*( 4)Cr 1 0.00006 0.17043 14. LP*( 5)Cr 1 0.00005 1.69676 15. LP*( 6)Cr 1 0.00000 68.64062 16. LP*( 7)Cr 1 0.00000 92.96633 17. LP*( 8)Cr 1 0.00000 649.24565 18. LP*( 9)Cr 1 0.00000 0.16383 19. RY*( 1)Cr 1 0.00000 8.76065 20. RY*( 2)Cr 1 0.00000 4.09041 21. RY*( 3)Cr 1 0.00000 15.57906 22. RY*( 4)Cr 1 0.00000 8.74402 23. RY*( 5)Cr 1 0.00001 0.56233 24. RY*( 6)Cr 1 0.00000 8.76932 25. RY*( 7)Cr 1 0.00000 4.10778 26. RY*( 8)Cr 1 0.00000 15.59310 27. RY*( 9)Cr 1 0.00000 8.75702 28. RY*( 10)Cr 1 0.00000 1.39077 29. RY*( 11)Cr 1 0.00000 8.76071 30. RY*( 12)Cr 1 0.00000 4.09041 31. RY*( 13)Cr 1 0.00000 15.57906 32. RY*( 14)Cr 1 0.00000 8.74403 33. RY*( 15)Cr 1 0.00000 0.01577 34. RY*( 16)Cr 1 0.00000 0.29737 35. RY*( 17)Cr 1 0.00000 1.20769 36. RY*( 18)Cr 1 0.00000 4.74046 37. RY*( 19)Cr 1 0.00000 0.27306 38. RY*( 20)Cr 1 0.00000 1.17530 39. RY*( 21)Cr 1 0.00000 4.70892 40. RY*( 22)Cr 1 0.00000 0.01577 41. RY*( 23)Cr 1 0.00000 0.29737 42. RY*( 24)Cr 1 0.00000 1.20769 43. RY*( 25)Cr 1 0.00000 4.74046 44. RY*( 26)Cr 1 0.00000 4.51705 45. RY*( 27)Cr 1 0.00000 0.23208 46. RY*( 28)Cr 1 0.00000 1.17871 47. RY*( 29)Cr 1 0.00000 4.70157 48. RY*( 30)Cr 1 0.00000 0.03107 49. RY*( 31)Cr 1 0.00000 0.27807 50. RY*( 32)Cr 1 0.00000 1.19333 51. RY*( 33)Cr 1 0.00000 4.71843 52. RY*( 34)Cr 1 0.00000 2.53299 53. RY*( 35)Cr 1 0.00000 3.54084 54. RY*( 36)Cr 1 0.00000 1.57756 55. RY*( 37)Cr 1 0.00000 3.83588 56. RY*( 38)Cr 1 0.00000 2.56024 57. RY*( 39)Cr 1 0.00000 3.65093 58. RY*( 40)Cr 1 0.00000 17.81213 59. RY*( 41)Cr 1 0.00000 3.73246 60. RY*( 42)Cr 1 0.00000 2.54699 61. RY*( 43)Cr 1 0.00000 3.64071 62. RY*( 44)Cr 1 0.00000 2.22584 63. RY*( 45)Cr 1 0.00000 3.55785 64. RY*( 46)Cr 1 0.00000 2.56023 65. RY*( 47)Cr 1 0.00000 3.65076 ------------------------------- Total Lewis 10.99982 ( 99.9984%) Valence non-Lewis 0.00017 ( 0.0015%) Rydberg non-Lewis 0.00001 ( 0.0001%) ------------------------------- Total unit 1 11.00000 (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)\Cr1(3)\BESSELMAN\24-Mar-2 023\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\Cr (triplet)\\0,3\Cr\\Version=ES64L-G16RevC.01\HF=-1044.31786 41\S2=2.929448\S2-1=0.\S2A=2.01785\RMSD=8.978e-10\Dipole=0.,0.,0.\Quad rupole=0.0957467,-0.1914934,0.0957467,0.,0.,0.\PG=OH [O(Cr1)]\\@ The archive entry for this job was punched. THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 3.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 24 20:04:44 2023.