Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33542/Gau-891723.inp" -scrdir="/scratch/webmo-1704971/33542/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 891724. 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 (septet) ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 7 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(7) 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 15 alpha electrons 9 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) (EG) (EG) Virtual (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) Virtual (A1G) (T2G) (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) The electronic state of the initial guess is 7-A1G. Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0000 S= 3.0000 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. EnCoef did 100 forward-backward iterations SCF Done: E(UB3LYP) = -1044.42358688 A.U. after 10 cycles NFock= 10 Conv=0.11D-08 -V/T= 2.0010 = 0.0000 = 0.0000 = 3.0000 =12.0002 S= 3.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 12.0002, after 12.0000 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** 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) (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) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (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) The electronic state is 7-A1G. Alpha occ. eigenvalues -- -215.59475 -24.57236 -20.86946 -20.86946 -20.86946 Alpha occ. eigenvalues -- -2.84389 -1.80154 -1.80154 -1.80154 -0.18412 Alpha occ. eigenvalues -- -0.18412 -0.18412 -0.18412 -0.18412 -0.17417 Alpha virt. eigenvalues -- -0.02478 -0.02478 -0.02478 0.00671 0.15363 Alpha virt. eigenvalues -- 0.17112 0.17112 0.17112 0.19267 0.19267 Alpha virt. eigenvalues -- 0.19267 0.19267 0.19267 1.13260 1.13260 Alpha virt. eigenvalues -- 1.13260 1.13260 1.13260 1.25179 1.25179 Alpha virt. eigenvalues -- 1.25179 1.25179 1.25179 1.25179 1.25179 Alpha virt. eigenvalues -- 1.39617 1.39617 1.39617 2.27970 4.78282 Alpha virt. eigenvalues -- 4.78282 4.78282 4.78282 4.78282 4.82608 Alpha virt. eigenvalues -- 4.82608 4.82608 4.82608 4.82608 4.82608 Alpha virt. eigenvalues -- 4.82608 6.80194 6.80194 6.80194 21.56340 Alpha virt. eigenvalues -- 29.28158 29.28158 29.28158 126.84916 682.53860 Beta occ. eigenvalues -- -215.59420 -24.50574 -20.81483 -20.81483 -20.81483 Beta occ. eigenvalues -- -2.65487 -1.60195 -1.60195 -1.60195 Beta virt. eigenvalues -- -0.07545 0.01467 0.01467 0.01467 0.01746 Beta virt. eigenvalues -- 0.05679 0.05679 0.05679 0.05679 0.05679 Beta virt. eigenvalues -- 0.19462 0.21672 0.21672 0.21672 0.26241 Beta virt. eigenvalues -- 0.26241 0.26241 0.26241 0.26241 1.23525 Beta virt. eigenvalues -- 1.23525 1.23525 1.23525 1.23525 1.33148 Beta virt. eigenvalues -- 1.33148 1.33148 1.33148 1.33148 1.33148 Beta virt. eigenvalues -- 1.33148 1.48900 1.48900 1.48900 2.39890 Beta virt. eigenvalues -- 4.91316 4.91316 4.91316 4.91316 4.91316 Beta virt. eigenvalues -- 4.98253 4.98253 4.98253 4.98253 4.98253 Beta virt. eigenvalues -- 4.98253 4.98253 6.92691 6.92691 6.92691 Beta virt. eigenvalues -- 21.66398 29.36285 29.36285 29.36285 126.88324 Beta virt. eigenvalues -- 682.54597 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -215.59475 -24.57236 -20.86946 -20.86946 -20.86946 1 1 Cr 1S 0.45785 -0.15183 0.00000 0.00000 0.00000 2 2S 0.41113 -0.23222 0.00000 0.00000 0.00000 3 3S 0.22615 -0.11294 0.00000 0.00000 0.00000 4 4S 0.01720 0.48399 0.00000 0.00000 0.00000 5 5S -0.00323 0.62480 0.00000 0.00000 0.00000 6 6S 0.00095 0.05986 0.00000 0.00000 0.00000 7 7S -0.00044 -0.01360 0.00000 0.00000 0.00000 8 8S 0.00014 0.00367 0.00000 0.00000 0.00000 9 9S -0.00009 -0.00239 0.00000 0.00000 0.00000 10 10S 0.00003 0.00068 0.00000 0.00000 0.00000 11 11PX 0.00000 0.00000 0.69494 0.00000 0.00000 12 11PY 0.00000 0.00000 0.00000 0.69494 0.00000 13 11PZ 0.00000 0.00000 0.00000 0.00000 0.69494 14 12PX 0.00000 0.00000 0.34169 0.00000 0.00000 15 12PY 0.00000 0.00000 0.00000 0.34169 0.00000 16 12PZ 0.00000 0.00000 0.00000 0.00000 0.34169 17 13PX 0.00000 0.00000 0.08005 0.00000 0.00000 18 13PY 0.00000 0.00000 0.00000 0.08005 0.00000 19 13PZ 0.00000 0.00000 0.00000 0.00000 0.08005 20 14PX 0.00000 0.00000 -0.00728 0.00000 0.00000 21 14PY 0.00000 0.00000 0.00000 -0.00728 0.00000 22 14PZ 0.00000 0.00000 0.00000 0.00000 -0.00728 23 15PX 0.00000 0.00000 0.00316 0.00000 0.00000 24 15PY 0.00000 0.00000 0.00000 0.00316 0.00000 25 15PZ 0.00000 0.00000 0.00000 0.00000 0.00316 26 16PX 0.00000 0.00000 -0.00088 0.00000 0.00000 27 16PY 0.00000 0.00000 0.00000 -0.00088 0.00000 28 16PZ 0.00000 0.00000 0.00000 0.00000 -0.00088 29 17PX 0.00000 0.00000 0.00033 0.00000 0.00000 30 17PY 0.00000 0.00000 0.00000 0.00033 0.00000 31 17PZ 0.00000 0.00000 0.00000 0.00000 0.00033 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 0.00000 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 6 7 8 9 10 (A1G)--O (T1U)--O (T1U)--O (T1U)--O (T2G)--O Eigenvalues -- -2.84389 -1.80154 -1.80154 -1.80154 -0.18412 1 1 Cr 1S 0.05735 0.00000 0.00000 0.00000 0.00000 2 2S 0.09205 0.00000 0.00000 0.00000 0.00000 3 3S 0.05078 0.00000 0.00000 0.00000 0.00000 4 4S -0.28803 0.00000 0.00000 0.00000 0.00000 5 5S -0.49312 0.00000 0.00000 0.00000 0.00000 6 6S 0.65718 0.00000 0.00000 0.00000 0.00000 7 7S 0.59075 0.00000 0.00000 0.00000 0.00000 8 8S 0.02651 0.00000 0.00000 0.00000 0.00000 9 9S -0.01211 0.00000 0.00000 0.00000 0.00000 10 10S 0.00309 0.00000 0.00000 0.00000 0.00000 11 11PX 0.00000 -0.27607 0.00000 0.00000 0.00000 12 11PY 0.00000 0.00000 -0.27607 0.00000 0.00000 13 11PZ 0.00000 0.00000 0.00000 -0.27607 0.00000 14 12PX 0.00000 -0.12869 0.00000 0.00000 0.00000 15 12PY 0.00000 0.00000 -0.12869 0.00000 0.00000 16 12PZ 0.00000 0.00000 0.00000 -0.12869 0.00000 17 13PX 0.00000 0.31484 0.00000 0.00000 0.00000 18 13PY 0.00000 0.00000 0.31484 0.00000 0.00000 19 13PZ 0.00000 0.00000 0.00000 0.31484 0.00000 20 14PX 0.00000 0.55545 0.00000 0.00000 0.00000 21 14PY 0.00000 0.00000 0.55545 0.00000 0.00000 22 14PZ 0.00000 0.00000 0.00000 0.55545 0.00000 23 15PX 0.00000 0.29116 0.00000 0.00000 0.00000 24 15PY 0.00000 0.00000 0.29116 0.00000 0.00000 25 15PZ 0.00000 0.00000 0.00000 0.29116 0.00000 26 16PX 0.00000 0.01588 0.00000 0.00000 0.00000 27 16PY 0.00000 0.00000 0.01588 0.00000 0.00000 28 16PZ 0.00000 0.00000 0.00000 0.01588 0.00000 29 17PX 0.00000 -0.00223 0.00000 0.00000 0.00000 30 17PY 0.00000 0.00000 -0.00223 0.00000 0.00000 31 17PZ 0.00000 0.00000 0.00000 -0.00223 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 0.40167 37 19D 0 0.00000 0.00000 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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 31 32 33 34 35 31 17PZ 0.00002 32 18D 0 0.00000 0.16134 33 18D+1 0.00000 -0.00000 0.16134 34 18D-1 0.00000 -0.00000 -0.00000 0.16134 35 18D+2 0.00000 0.00000 -0.00000 -0.00000 0.16134 36 18D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 37 19D 0 0.00000 0.08934 -0.00000 0.00000 -0.00000 38 19D+1 0.00000 -0.00000 0.08934 0.00000 -0.00000 39 19D-1 0.00000 -0.00000 -0.00000 0.08934 -0.00000 40 19D+2 0.00000 -0.00000 -0.00000 -0.00000 0.08934 41 19D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 42 20D 0 0.00000 0.02093 0.00000 -0.00000 -0.00000 43 20D+1 0.00000 -0.00000 0.02093 0.00000 -0.00000 44 20D-1 0.00000 -0.00000 -0.00000 0.02093 -0.00000 45 20D+2 0.00000 0.00000 -0.00000 -0.00000 0.02093 46 20D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 47 21D 0 0.00000 0.00124 0.00000 0.00000 0.00000 48 21D+1 0.00000 0.00000 0.00124 -0.00000 0.00000 49 21D-1 0.00000 0.00000 0.00000 0.00124 0.00000 50 21D+2 0.00000 0.00000 0.00000 0.00000 0.00124 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 0.16134 37 19D 0 -0.00000 0.17288 38 19D+1 0.00000 0.00000 0.17288 39 19D-1 -0.00000 0.00000 0.00000 0.17288 40 19D+2 -0.00000 -0.00000 0.00000 0.00000 0.17288 41 19D-2 0.08934 -0.00000 0.00000 -0.00000 0.00000 42 20D 0 0.00000 0.09202 0.00000 -0.00000 0.00000 43 20D+1 -0.00000 -0.00000 0.09202 0.00000 -0.00000 44 20D-1 0.00000 -0.00000 0.00000 0.09202 0.00000 45 20D+2 0.00000 -0.00000 -0.00000 -0.00000 0.09202 46 20D-2 0.02093 0.00000 -0.00000 0.00000 -0.00000 47 21D 0 -0.00000 0.00845 0.00000 0.00000 -0.00000 48 21D+1 0.00000 -0.00000 0.00845 -0.00000 0.00000 49 21D-1 0.00000 0.00000 -0.00000 0.00845 0.00000 50 21D+2 0.00000 0.00000 -0.00000 0.00000 0.00845 51 21D-2 0.00124 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 0.17288 42 20D 0 0.00000 0.14341 43 20D+1 -0.00000 -0.00000 0.14341 44 20D-1 0.00000 -0.00000 -0.00000 0.14341 45 20D+2 -0.00000 -0.00000 0.00000 0.00000 0.14341 46 20D-2 0.09202 0.00000 -0.00000 0.00000 0.00000 47 21D 0 -0.00000 0.03296 0.00000 0.00000 -0.00000 48 21D+1 0.00000 -0.00000 0.03296 -0.00000 -0.00000 49 21D-1 -0.00000 0.00000 -0.00000 0.03296 0.00000 50 21D+2 0.00000 0.00000 0.00000 0.00000 0.03296 51 21D-2 0.00845 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 0.14341 47 21D 0 -0.00000 0.03249 48 21D+1 -0.00000 -0.00000 0.03249 49 21D-1 -0.00000 -0.00000 -0.00000 0.03249 50 21D+2 -0.00000 -0.00000 0.00000 -0.00000 0.03249 51 21D-2 0.03296 -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 0.03249 52 22F 0 0.00000 0.00000 53 22F+1 0.00000 -0.00000 0.00000 54 22F-1 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 56 57 58 59 60 56 22F-2 0.00000 57 22F+3 0.00000 0.00000 58 22F-3 -0.00000 -0.00000 0.00000 59 23F 0 0.00000 0.00000 -0.00000 0.00000 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 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 Cr 1S 0.87825 0.43921 0.43904 0.00017 2 2S 0.79492 0.39745 0.39747 -0.00002 3 3S 0.28893 0.14440 0.14452 -0.00012 4 4S 0.89321 0.44655 0.44666 -0.00011 5 5S 1.09550 0.54740 0.54810 -0.00069 6 6S 1.01021 0.51995 0.49026 0.02969 7 7S 1.01221 0.49028 0.52193 -0.03165 8 8S 0.58838 0.57266 0.01572 0.55694 9 9S 0.42581 0.42998 -0.00417 0.43415 10 10S 0.01258 0.01211 0.00047 0.01165 11 11PX 1.41555 0.70716 0.70839 -0.00123 12 11PY 1.41555 0.70716 0.70839 -0.00123 13 11PZ 1.41555 0.70716 0.70839 -0.00123 14 12PX 0.54004 0.27012 0.26991 0.00021 15 12PY 0.54004 0.27012 0.26991 0.00021 16 12PZ 0.54004 0.27012 0.26991 0.00021 17 13PX 0.51460 0.25906 0.25554 0.00352 18 13PY 0.51460 0.25906 0.25554 0.00352 19 13PZ 0.51460 0.25906 0.25554 0.00352 20 14PX 1.03305 0.52048 0.51257 0.00792 21 14PY 1.03305 0.52048 0.51257 0.00792 22 14PZ 1.03305 0.52048 0.51257 0.00792 23 15PX 0.48587 0.23815 0.24773 -0.00958 24 15PY 0.48587 0.23815 0.24773 -0.00958 25 15PZ 0.48587 0.23815 0.24773 -0.00958 26 16PX 0.01150 0.00527 0.00624 -0.00097 27 16PY 0.01150 0.00527 0.00624 -0.00097 28 16PZ 0.01150 0.00527 0.00624 -0.00097 29 17PX -0.00061 -0.00024 -0.00037 0.00013 30 17PY -0.00061 -0.00024 -0.00037 0.00013 31 17PZ -0.00061 -0.00024 -0.00037 0.00013 32 18D 0 0.27285 0.27285 0.00000 0.27285 33 18D+1 0.27285 0.27285 0.00000 0.27285 34 18D-1 0.27285 0.27285 0.00000 0.27285 35 18D+2 0.27285 0.27285 0.00000 0.27285 36 18D-2 0.27285 0.27285 0.00000 0.27285 37 19D 0 0.36269 0.36269 0.00000 0.36269 38 19D+1 0.36269 0.36269 0.00000 0.36269 39 19D-1 0.36269 0.36269 0.00000 0.36269 40 19D+2 0.36269 0.36269 0.00000 0.36269 41 19D-2 0.36269 0.36269 0.00000 0.36269 42 20D 0 0.28932 0.28932 -0.00000 0.28932 43 20D+1 0.28932 0.28932 -0.00000 0.28932 44 20D-1 0.28932 0.28932 -0.00000 0.28932 45 20D+2 0.28932 0.28932 -0.00000 0.28932 46 20D-2 0.28932 0.28932 -0.00000 0.28932 47 21D 0 0.07514 0.07514 0.00000 0.07514 48 21D+1 0.07514 0.07514 0.00000 0.07514 49 21D-1 0.07514 0.07514 0.00000 0.07514 50 21D+2 0.07514 0.07514 0.00000 0.07514 51 21D-2 0.07514 0.07514 0.00000 0.07514 52 22F 0 0.00000 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00000 54 22F-1 0.00000 0.00000 0.00000 0.00000 55 22F+2 0.00000 0.00000 0.00000 -0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00000 0.00000 58 22F-3 0.00000 0.00000 0.00000 0.00000 59 23F 0 0.00000 0.00000 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00000 0.00000 61 23F-1 0.00000 0.00000 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00000 65 23F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 Cr 24.000000 Atomic-Atomic Spin Densities. 1 1 Cr 6.000000 Mulliken charges and spin densities: 1 2 1 Cr -0.000000 6.000000 Sum of Mulliken charges = -0.00000 6.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Cr -0.000000 6.000000 Electronic spatial extent (au): = 37.4782 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= -16.8032 YY= -16.8032 ZZ= -16.8032 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= -35.8649 YYYY= -35.8649 ZZZZ= -35.8649 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -11.9550 XXZZ= -11.9550 YYZZ= -11.9550 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-2.482409949126D+03 KE= 1.043424096175D+03 Symmetry AG KE= 6.833572575669D+02 Symmetry B1G KE= 4.835439562793D+00 Symmetry B2G KE= 4.835439562793D+00 Symmetry B3G KE= 4.835439562793D+00 Symmetry AU KE= 3.493910674685D-53 Symmetry B1U KE= 1.151868399732D+02 Symmetry B2U KE= 1.151868399732D+02 Symmetry B3U KE= 1.151868399732D+02 Symmetry AG SP= 3.000000000000D+00 Symmetry B1G SP= 1.000000000000D+00 Symmetry B2G SP= 1.000000000000D+00 Symmetry B3G SP= 1.000000000000D+00 Symmetry AU SP= 9.820579556346D-55 Symmetry B1U SP= 1.786773179628D-15 Symmetry B2U SP= 1.450558567046D-15 Symmetry B3U SP= 1.499707238400D-15 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -215.594750 276.602929 2 (A1G)--O -24.572357 49.441989 3 (T1U)--O -20.869459 48.561937 4 (T1U)--O -20.869459 48.561937 5 (T1U)--O -20.869459 48.561937 6 (A1G)--O -2.843889 10.345315 7 (T1U)--O -1.801545 9.013451 8 (T1U)--O -1.801545 9.013451 9 (T1U)--O -1.801545 9.013451 10 (T2G)--O -0.184119 4.835440 11 (T2G)--O -0.184119 4.835440 12 (T2G)--O -0.184119 4.835440 13 (EG)--O -0.184119 4.835440 14 (EG)--O -0.184119 4.835440 15 (A1G)--O -0.174167 0.840101 16 (T1U)--V -0.024785 0.391806 17 (T1U)--V -0.024785 0.391806 18 (T1U)--V -0.024785 0.391806 19 (A1G)--V 0.006707 0.120195 20 (A1G)--V 0.153626 0.894892 21 (T1U)--V 0.171120 0.973394 22 (T1U)--V 0.171120 0.973394 23 (T1U)--V 0.171120 0.973394 24 (T2G)--V 0.192668 1.141557 25 (T2G)--V 0.192668 1.141557 26 (T2G)--V 0.192668 1.141557 27 (EG)--V 0.192668 1.141557 28 (EG)--V 0.192668 1.141557 29 (T2G)--V 1.132603 4.439159 30 (T2G)--V 1.132603 4.439159 31 (T2G)--V 1.132603 4.439159 32 (EG)--V 1.132603 4.439159 33 (EG)--V 1.132603 4.439159 34 (T2U)--V 1.251794 1.981992 35 (T2U)--V 1.251794 1.981992 36 (T2U)--V 1.251794 1.981992 37 (A2U)--V 1.251794 1.981992 38 (T1U)--V 1.251794 1.981992 39 (T1U)--V 1.251794 1.981992 40 (T1U)--V 1.251794 1.981992 41 (T1U)--V 1.396174 5.879168 42 (T1U)--V 1.396174 5.879168 43 (T1U)--V 1.396174 5.879168 44 (A1G)--V 2.279703 11.520795 45 (T2G)--V 4.782821 15.266078 46 (T2G)--V 4.782821 15.266078 47 (T2G)--V 4.782821 15.266078 48 (EG)--V 4.782821 15.266078 49 (EG)--V 4.782821 15.266078 50 (T2U)--V 4.826078 8.351738 51 (T2U)--V 4.826078 8.351738 52 (T2U)--V 4.826078 8.351738 53 (A2U)--V 4.826078 8.351738 54 (T1U)--V 4.826078 8.351738 55 (T1U)--V 4.826078 8.351738 56 (T1U)--V 4.826078 8.351738 57 (T1U)--V 6.801941 21.046690 58 (T1U)--V 6.801941 21.046690 59 (T1U)--V 6.801941 21.046690 60 (A1G)--V 21.563397 74.064770 61 (T1U)--V 29.281584 87.773106 62 (T1U)--V 29.281584 87.773106 63 (T1U)--V 29.281584 87.773106 64 (A1G)--V 126.849164 296.776880 65 (A1G)--V 682.538601 1374.787295 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -215.594200 276.602240 2 (A1G)--O -24.505738 49.622641 3 (T1U)--O -20.814826 48.739253 4 (T1U)--O -20.814826 48.739253 5 (T1U)--O -20.814826 48.739253 6 (A1G)--O -2.654872 10.231165 7 (T1U)--O -1.601951 8.872199 8 (T1U)--O -1.601951 8.872199 9 (T1U)--O -1.601951 8.872199 10 (A1G)--V -0.075455 0.597280 11 (T1U)--V 0.014672 0.275093 12 (T1U)--V 0.014672 0.275093 13 (T1U)--V 0.014672 0.275093 14 (A1G)--V 0.017462 0.151990 15 (T2G)--V 0.056789 3.258454 16 (T2G)--V 0.056789 3.258454 17 (T2G)--V 0.056789 3.258454 18 (EG)--V 0.056789 3.258454 19 (EG)--V 0.056789 3.258454 20 (A1G)--V 0.194621 1.033233 21 (T1U)--V 0.216723 1.034360 22 (T1U)--V 0.216723 1.034360 23 (T1U)--V 0.216723 1.034360 24 (T2G)--V 0.262415 2.234697 25 (T2G)--V 0.262415 2.234697 26 (T2G)--V 0.262415 2.234697 27 (EG)--V 0.262415 2.234697 28 (EG)--V 0.262415 2.234697 29 (T2G)--V 1.235253 4.814335 30 (T2G)--V 1.235253 4.814335 31 (T2G)--V 1.235253 4.814335 32 (EG)--V 1.235253 4.814335 33 (EG)--V 1.235253 4.814335 34 (T2U)--V 1.331475 1.971008 35 (T2U)--V 1.331475 1.971008 36 (T2U)--V 1.331475 1.971008 37 (A2U)--V 1.331475 1.971008 38 (T1U)--V 1.331475 1.971008 39 (T1U)--V 1.331475 1.971008 40 (T1U)--V 1.331475 1.971008 41 (T1U)--V 1.489000 5.949034 42 (T1U)--V 1.489000 5.949034 43 (T1U)--V 1.489000 5.949034 44 (A1G)--V 2.398900 11.630291 45 (T2G)--V 4.913163 15.374748 46 (T2G)--V 4.913163 15.374748 47 (T2G)--V 4.913163 15.374748 48 (EG)--V 4.913163 15.374748 49 (EG)--V 4.913163 15.374748 50 (T2U)--V 4.982531 8.362722 51 (T2U)--V 4.982531 8.362722 52 (T2U)--V 4.982531 8.362722 53 (A2U)--V 4.982531 8.362722 54 (T1U)--V 4.982531 8.362722 55 (T1U)--V 4.982531 8.362722 56 (T1U)--V 4.982531 8.362722 57 (T1U)--V 6.926910 21.096560 58 (T1U)--V 6.926910 21.096560 59 (T1U)--V 6.926910 21.096560 60 (A1G)--V 21.663982 74.007704 61 (T1U)--V 29.362848 87.673053 62 (T1U)--V 29.362848 87.673053 63 (T1U)--V 29.362848 87.673053 64 (A1G)--V 126.883240 296.737143 65 (A1G)--V 682.545968 1374.781474 Total kinetic energy from orbitals= 1.043424096175D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cr(53) 2.47246 -104.32281 -37.22497 -34.79834 -------------------------------------------------------- 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 1.0000 0.0000 1 Cr(53) 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 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: Cr (septet) 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) 1.99999 4 Cr 1 S Val( 4S) 1.00000 5 Cr 1 S Ryd( 5S) 0.00001 6 Cr 1 S Ryd( 6S) 0.00000 7 Cr 1 S Ryd( 8S) 0.00000 8 Cr 1 S Ryd( 7S) 0.00000 9 Cr 1 S Ryd(10S) 0.00000 10 Cr 1 S Ryd( 9S) 0.00000 11 Cr 1 px Cor( 2p) 2.00000 12 Cr 1 px Cor( 3p) 1.99997 13 Cr 1 px Val( 4p) 0.00003 14 Cr 1 px Ryd( 5p) 0.00000 15 Cr 1 px Ryd( 7p) 0.00000 16 Cr 1 px Ryd( 6p) 0.00000 17 Cr 1 px Ryd( 8p) 0.00000 18 Cr 1 py Cor( 2p) 2.00000 19 Cr 1 py Cor( 3p) 1.99997 20 Cr 1 py Val( 4p) 0.00003 21 Cr 1 py Ryd( 5p) 0.00000 22 Cr 1 py Ryd( 7p) 0.00000 23 Cr 1 py Ryd( 6p) 0.00000 24 Cr 1 py Ryd( 8p) 0.00000 25 Cr 1 pz Cor( 2p) 2.00000 26 Cr 1 pz Cor( 3p) 1.99997 27 Cr 1 pz Val( 4p) 0.00003 28 Cr 1 pz Ryd( 5p) 0.00000 29 Cr 1 pz Ryd( 7p) 0.00000 30 Cr 1 pz Ryd( 6p) 0.00000 31 Cr 1 pz Ryd( 8p) 0.00000 32 Cr 1 dxy Val( 3d) 1.00000 33 Cr 1 dxy Ryd( 6d) 0.00000 34 Cr 1 dxy Ryd( 5d) 0.00000 35 Cr 1 dxy Ryd( 4d) 0.00000 36 Cr 1 dxz Val( 3d) 1.00000 37 Cr 1 dxz Ryd( 6d) 0.00000 38 Cr 1 dxz Ryd( 5d) 0.00000 39 Cr 1 dxz Ryd( 4d) 0.00000 40 Cr 1 dyz Val( 3d) 1.00000 41 Cr 1 dyz Ryd( 6d) 0.00000 42 Cr 1 dyz Ryd( 5d) 0.00000 43 Cr 1 dyz Ryd( 4d) 0.00000 44 Cr 1 dx2y2 Val( 3d) 1.00000 45 Cr 1 dx2y2 Ryd( 4d) 0.00000 46 Cr 1 dx2y2 Ryd( 6d) 0.00000 47 Cr 1 dx2y2 Ryd( 5d) 0.00000 48 Cr 1 dz2 Val( 3d) 1.00000 49 Cr 1 dz2 Ryd( 6d) 0.00000 50 Cr 1 dz2 Ryd( 5d) 0.00000 51 Cr 1 dz2 Ryd( 4d) 0.00000 52 Cr 1 f(0) Ryd( 5f) 0.00000 53 Cr 1 f(0) Ryd( 4f) 0.00000 54 Cr 1 f(C1) Ryd( 5f) 0.00000 55 Cr 1 f(C1) Ryd( 4f) 0.00000 56 Cr 1 f(S1) Ryd( 5f) 0.00000 57 Cr 1 f(S1) Ryd( 4f) 0.00000 58 Cr 1 f(C2) Ryd( 5f) 0.00000 59 Cr 1 f(C2) Ryd( 4f) 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( 5f) 0.00000 63 Cr 1 f(C3) Ryd( 4f) 0.00000 64 Cr 1 f(S3) Ryd( 5f) 0.00000 65 Cr 1 f(S3) Ryd( 4f) 0.00000 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cr 1 -0.00000 17.99989 6.00010 0.00001 24.00000 ======================================================================= * Total * -0.00000 17.99989 6.00010 0.00001 24.00000 Natural Population -------------------------------------------------------- Core 17.99989 ( 99.9994% of 18) Valence 6.00010 (100.0017% of 6) Natural Minimal Basis 23.99999 (100.0000% of 24) Natural Rydberg Basis 0.00001 ( 0.0000% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cr 1 [core]4S( 1.00)3d( 5.00) *************************************************** ******* 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 -215.59475 2 Cr 1 S Cor( 2S) 1.00000 -23.65557 3 Cr 1 S Val( 3S) 1.00000 -3.76062 4 Cr 1 S Cor( 4S) 1.00000 -0.17420 5 Cr 1 S Ryd( 6S) 0.00000 1.73041 6 Cr 1 S Ryd( 7S) 0.00000 16.16845 7 Cr 1 S Ryd( 8S) 0.00000 50.36342 8 Cr 1 S Ryd( 9S) 0.00000 229.03042 9 Cr 1 S Ryd( 5S) 0.00000 0.17157 10 Cr 1 S Ryd(10S) 0.00000 535.92689 11 Cr 1 px Cor( 2p) 1.00000 -20.62756 12 Cr 1 px Cor( 3p) 0.99998 -2.04338 13 Cr 1 px Val( 5p) 0.00002 0.88519 14 Cr 1 px Ryd( 6p) 0.00000 9.86811 15 Cr 1 px Ryd( 4p) 0.00000 0.03095 16 Cr 1 px Ryd( 7p) 0.00000 12.12630 17 Cr 1 px Ryd( 8p) 0.00000 14.71541 18 Cr 1 py Cor( 2p) 1.00000 -20.62756 19 Cr 1 py Cor( 3p) 0.99998 -2.04338 20 Cr 1 py Val( 5p) 0.00002 0.88519 21 Cr 1 py Ryd( 6p) 0.00000 9.86811 22 Cr 1 py Ryd( 4p) 0.00000 0.03095 23 Cr 1 py Ryd( 7p) 0.00000 12.12630 24 Cr 1 py Ryd( 8p) 0.00000 14.71541 25 Cr 1 pz Cor( 2p) 1.00000 -20.62756 26 Cr 1 pz Cor( 3p) 0.99998 -2.04338 27 Cr 1 pz Val( 5p) 0.00002 0.88519 28 Cr 1 pz Ryd( 6p) 0.00000 9.86811 29 Cr 1 pz Ryd( 4p) 0.00000 0.03095 30 Cr 1 pz Ryd( 7p) 0.00000 12.12630 31 Cr 1 pz Ryd( 8p) 0.00000 14.71541 32 Cr 1 dxy Val( 3d) 1.00000 -0.18412 33 Cr 1 dxy Ryd( 5d) 0.00000 1.27956 34 Cr 1 dxy Ryd( 4d) 0.00000 0.27159 35 Cr 1 dxy Ryd( 6d) 0.00000 4.55695 36 Cr 1 dxz Val( 3d) 1.00000 -0.18412 37 Cr 1 dxz Ryd( 5d) 0.00000 1.27956 38 Cr 1 dxz Ryd( 4d) 0.00000 0.27159 39 Cr 1 dxz Ryd( 6d) 0.00000 4.55695 40 Cr 1 dyz Val( 3d) 1.00000 -0.18412 41 Cr 1 dyz Ryd( 5d) 0.00000 1.27956 42 Cr 1 dyz Ryd( 4d) 0.00000 0.27159 43 Cr 1 dyz Ryd( 6d) 0.00000 4.55695 44 Cr 1 dx2y2 Val( 3d) 1.00000 -0.18412 45 Cr 1 dx2y2 Ryd( 5d) 0.00000 1.27956 46 Cr 1 dx2y2 Ryd( 4d) 0.00000 0.27159 47 Cr 1 dx2y2 Ryd( 6d) 0.00000 4.55695 48 Cr 1 dz2 Val( 3d) 1.00000 -0.18412 49 Cr 1 dz2 Ryd( 5d) 0.00000 1.27956 50 Cr 1 dz2 Ryd( 4d) 0.00000 0.27159 51 Cr 1 dz2 Ryd( 6d) 0.00000 4.55695 52 Cr 1 f(0) Ryd( 4f) 0.00000 2.53457 53 Cr 1 f(0) Ryd( 5f) 0.00000 3.54330 54 Cr 1 f(C1) Ryd( 4f) 0.00000 2.53457 55 Cr 1 f(C1) Ryd( 5f) 0.00000 3.54330 56 Cr 1 f(S1) Ryd( 4f) 0.00000 2.53457 57 Cr 1 f(S1) Ryd( 5f) 0.00000 3.54330 58 Cr 1 f(C2) Ryd( 4f) 0.00000 2.53457 59 Cr 1 f(C2) Ryd( 5f) 0.00000 3.54330 60 Cr 1 f(S2) Ryd( 4f) 0.00000 2.53457 61 Cr 1 f(S2) Ryd( 5f) 0.00000 3.54330 62 Cr 1 f(C3) Ryd( 4f) 0.00000 2.53457 63 Cr 1 f(C3) Ryd( 5f) 0.00000 3.54330 64 Cr 1 f(S3) Ryd( 4f) 0.00000 2.53457 65 Cr 1 f(S3) Ryd( 5f) 0.00000 3.54330 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 -3.00000 8.99995 6.00005 0.00001 15.00000 ======================================================================= * Total * -3.00000 8.99995 6.00005 0.00001 15.00000 Natural Population -------------------------------------------------------- Core 8.99995 ( 99.9994% of 9) Valence 6.00005 (100.0008% of 6) Natural Minimal Basis 14.99999 (100.0000% of 15) Natural Rydberg Basis 0.00001 ( 0.0000% of 15) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cr 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 14.99995 0.00005 9 0 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 8.99995 ( 99.999% of 9) Valence Lewis 6.00000 (100.000% of 6) ================== ============================ Total Lewis 14.99995 (100.000% of 15) ----------------------------------------------------- Valence non-Lewis 0.00005 ( 0.000% of 15) Rydberg non-Lewis 0.00000 ( 0.000% of 15) ================== ============================ Total non-Lewis 0.00005 ( 0.000% of 15) -------------------------------------------------------- (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. (1.00000) CR ( 3)Cr 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)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. (0.99998) 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. (0.99998) 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. (0.99998) 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(100.00%) 0.0000 -0.0000 1.0000 0.0000 0.0019 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 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 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 13. (1.00000) LP ( 4)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 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 14. (1.00000) LP ( 5)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 0.0000 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 15. (1.00000) LP ( 6)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 0.0000 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 16. (0.00002) LP*( 7)Cr 1 s( 0.00%)p 1.00(100.00%) 17. (0.00002) LP*( 8)Cr 1 s( 0.00%)p 1.00(100.00%) 18. (0.00002) LP*( 9)Cr 1 s( 0.00%)p 1.00(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(100.00%) 22. (0.00000) RY*( 4)Cr 1 s(100.00%) 23. (0.00000) 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(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(100.00%) 32. (0.00000) RY*(14)Cr 1 s(100.00%) 33. (0.00000) RY*(15)Cr 1 s( 0.00%)p 1.00(100.00%) 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%) 36. (0.00000) RY*(18)Cr 1 s( 0.00%)p 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( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 53. (0.00000) RY*(35)Cr 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 54. (0.00000) RY*(36)Cr 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 55. (0.00000) RY*(37)Cr 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 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 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 59. (0.00000) RY*(41)Cr 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 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 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 63. (0.00000) RY*(45)Cr 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 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 -215.59475 2. CR ( 2)Cr 1 1.00000 -23.65557 3. CR ( 3)Cr 1 1.00000 -0.17420 4. CR ( 4)Cr 1 1.00000 -20.62756 5. CR ( 5)Cr 1 0.99998 -2.04338 6. CR ( 6)Cr 1 1.00000 -20.62756 7. CR ( 7)Cr 1 0.99998 -2.04338 8. CR ( 8)Cr 1 1.00000 -20.62756 9. CR ( 9)Cr 1 0.99998 -2.04338 10. LP ( 1)Cr 1 1.00000 -3.76064 11. LP ( 2)Cr 1 1.00000 -0.18412 12. LP ( 3)Cr 1 1.00000 -0.18412 13. LP ( 4)Cr 1 1.00000 -0.18412 14. LP ( 5)Cr 1 1.00000 -0.18412 15. LP ( 6)Cr 1 1.00000 -0.18412 16. LP*( 7)Cr 1 0.00002 0.88519 17. LP*( 8)Cr 1 0.00002 0.88519 18. LP*( 9)Cr 1 0.00002 0.88519 19. RY*( 1)Cr 1 0.00000 229.03042 20. RY*( 2)Cr 1 0.00000 0.17157 21. RY*( 3)Cr 1 0.00000 535.92689 22. RY*( 4)Cr 1 0.00000 1.73043 23. RY*( 5)Cr 1 0.00000 9.86811 24. RY*( 6)Cr 1 0.00000 0.03095 25. RY*( 7)Cr 1 0.00000 12.12630 26. RY*( 8)Cr 1 0.00000 14.71541 27. RY*( 9)Cr 1 0.00000 16.16845 28. RY*( 10)Cr 1 0.00000 9.86811 29. RY*( 11)Cr 1 0.00000 0.03095 30. RY*( 12)Cr 1 0.00000 12.12630 31. RY*( 13)Cr 1 0.00000 14.71541 32. RY*( 14)Cr 1 0.00000 50.36342 33. RY*( 15)Cr 1 0.00000 9.86811 34. RY*( 16)Cr 1 0.00000 0.03095 35. RY*( 17)Cr 1 0.00000 12.12630 36. RY*( 18)Cr 1 0.00000 14.71541 37. RY*( 19)Cr 1 0.00000 1.27956 38. RY*( 20)Cr 1 0.00000 0.27159 39. RY*( 21)Cr 1 0.00000 4.55695 40. RY*( 22)Cr 1 0.00000 1.27956 41. RY*( 23)Cr 1 0.00000 0.27159 42. RY*( 24)Cr 1 0.00000 4.55695 43. RY*( 25)Cr 1 0.00000 1.27956 44. RY*( 26)Cr 1 0.00000 0.27159 45. RY*( 27)Cr 1 0.00000 4.55695 46. RY*( 28)Cr 1 0.00000 1.27956 47. RY*( 29)Cr 1 0.00000 0.27159 48. RY*( 30)Cr 1 0.00000 4.55695 49. RY*( 31)Cr 1 0.00000 1.27956 50. RY*( 32)Cr 1 0.00000 0.27159 51. RY*( 33)Cr 1 0.00000 4.55695 52. RY*( 34)Cr 1 0.00000 2.53457 53. RY*( 35)Cr 1 0.00000 3.54330 54. RY*( 36)Cr 1 0.00000 2.53457 55. RY*( 37)Cr 1 0.00000 3.54330 56. RY*( 38)Cr 1 0.00000 2.53457 57. RY*( 39)Cr 1 0.00000 3.54330 58. RY*( 40)Cr 1 0.00000 2.53457 59. RY*( 41)Cr 1 0.00000 3.54330 60. RY*( 42)Cr 1 0.00000 2.53457 61. RY*( 43)Cr 1 0.00000 3.54330 62. RY*( 44)Cr 1 0.00000 2.53457 63. RY*( 45)Cr 1 0.00000 3.54330 64. RY*( 46)Cr 1 0.00000 2.53457 65. RY*( 47)Cr 1 0.00000 3.54330 ------------------------------- Total Lewis 14.99995 ( 99.9996%) Valence non-Lewis 0.00005 ( 0.0003%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 15.00000 (100.0000%) Charge unit 1 -3.00000 *************************************************** ******* 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 -215.59420 2 Cr 1 S Cor( 2S) 1.00000 -23.60019 3 Cr 1 S Cor( 3S) 1.00000 -3.56040 4 Cr 1 S Ryd( 4S) 0.00000 -0.07072 5 Cr 1 S Val( 6S) 0.00000 1.83453 6 Cr 1 S Ryd( 7S) 0.00000 16.26809 7 Cr 1 S Ryd( 8S) 0.00000 50.42231 8 Cr 1 S Ryd( 9S) 0.00000 229.04849 9 Cr 1 S Ryd( 5S) 0.00000 0.17693 10 Cr 1 S Ryd(10S) 0.00000 535.94905 11 Cr 1 px Cor( 2p) 1.00000 -20.58092 12 Cr 1 px Cor( 3p) 0.99998 -1.83580 13 Cr 1 px Val( 5p) 0.00002 0.99238 14 Cr 1 px Ryd( 6p) 0.00000 9.97955 15 Cr 1 px Ryd( 4p) 0.00000 0.05330 16 Cr 1 px Ryd( 7p) 0.00000 12.19969 17 Cr 1 px Ryd( 8p) 0.00000 14.78517 18 Cr 1 py Cor( 2p) 1.00000 -20.58092 19 Cr 1 py Cor( 3p) 0.99998 -1.83580 20 Cr 1 py Val( 5p) 0.00002 0.99238 21 Cr 1 py Ryd( 6p) 0.00000 9.97955 22 Cr 1 py Ryd( 4p) 0.00000 0.05330 23 Cr 1 py Ryd( 7p) 0.00000 12.19969 24 Cr 1 py Ryd( 8p) 0.00000 14.78517 25 Cr 1 pz Cor( 2p) 1.00000 -20.58092 26 Cr 1 pz Cor( 3p) 0.99998 -1.83580 27 Cr 1 pz Val( 5p) 0.00002 0.99238 28 Cr 1 pz Ryd( 6p) 0.00000 9.97955 29 Cr 1 pz Ryd( 4p) 0.00000 0.05330 30 Cr 1 pz Ryd( 7p) 0.00000 12.19969 31 Cr 1 pz Ryd( 8p) 0.00000 14.78517 32 Cr 1 dxy Val( 3d) 0.00000 0.07624 33 Cr 1 dxy Ryd( 5d) 0.00000 1.37871 34 Cr 1 dxy Ryd( 4d) 0.00000 0.34363 35 Cr 1 dxy Ryd( 6d) 0.00000 4.66904 36 Cr 1 dxz Val( 3d) 0.00000 0.07624 37 Cr 1 dxz Ryd( 5d) 0.00000 1.37871 38 Cr 1 dxz Ryd( 4d) 0.00000 0.34363 39 Cr 1 dxz Ryd( 6d) 0.00000 4.66904 40 Cr 1 dyz Val( 3d) 0.00000 0.07624 41 Cr 1 dyz Ryd( 5d) 0.00000 1.37871 42 Cr 1 dyz Ryd( 4d) 0.00000 0.34363 43 Cr 1 dyz Ryd( 6d) 0.00000 4.66904 44 Cr 1 dx2y2 Val( 3d) 0.00000 0.07624 45 Cr 1 dx2y2 Ryd( 5d) 0.00000 1.37871 46 Cr 1 dx2y2 Ryd( 4d) 0.00000 0.34363 47 Cr 1 dx2y2 Ryd( 6d) 0.00000 4.66904 48 Cr 1 dz2 Val( 3d) 0.00000 0.07624 49 Cr 1 dz2 Ryd( 5d) 0.00000 1.37871 50 Cr 1 dz2 Ryd( 4d) 0.00000 0.34363 51 Cr 1 dz2 Ryd( 6d) 0.00000 4.66904 52 Cr 1 f(0) Ryd( 4f) 0.00000 2.60864 53 Cr 1 f(0) Ryd( 5f) 0.00000 3.70536 54 Cr 1 f(C1) Ryd( 4f) 0.00000 2.60864 55 Cr 1 f(C1) Ryd( 5f) 0.00000 3.70536 56 Cr 1 f(S1) Ryd( 4f) 0.00000 2.60864 57 Cr 1 f(S1) Ryd( 5f) 0.00000 3.70536 58 Cr 1 f(C2) Ryd( 4f) 0.00000 2.60864 59 Cr 1 f(C2) Ryd( 5f) 0.00000 3.70536 60 Cr 1 f(S2) Ryd( 4f) 0.00000 2.60864 61 Cr 1 f(S2) Ryd( 5f) 0.00000 3.70536 62 Cr 1 f(C3) Ryd( 4f) 0.00000 2.60864 63 Cr 1 f(C3) Ryd( 5f) 0.00000 3.70536 64 Cr 1 f(S3) Ryd( 4f) 0.00000 2.60864 65 Cr 1 f(S3) Ryd( 5f) 0.00000 3.70536 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 3.00000 8.99994 0.00005 0.00000 9.00000 ======================================================================= * Total * 3.00000 8.99994 0.00005 0.00000 9.00000 Natural Population -------------------------------------------------------- Core 8.99994 ( 99.9994% of 9) Valence 0.00005 ( 0.0000% of 0) Natural Minimal Basis 9.00000 (100.0000% of 9) Natural Rydberg Basis 0.00000 ( 0.0000% of 9) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cr 1 [core] 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 8.99994 0.00006 9 0 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 8.99994 ( 99.999% of 9) ================== ============================ Total Lewis 8.99994 ( 99.999% of 9) ----------------------------------------------------- Valence non-Lewis 0.00005 ( 0.001% of 9) Rydberg non-Lewis 0.00001 ( 0.000% of 9) ================== ============================ Total non-Lewis 0.00006 ( 0.001% of 9) -------------------------------------------------------- (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. (1.00000) 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. (0.99998) 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. (0.99998) 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. (0.99998) 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. (0.00002) LP*( 1)Cr 1 s( 0.00%)p 1.00(100.00%) 11. (0.00002) LP*( 2)Cr 1 s( 0.00%)p 1.00(100.00%) 12. (0.00002) LP*( 3)Cr 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) LP*( 4)Cr 1 s(100.00%) 14. (0.00000) LP*( 5)Cr 1 s(100.00%) 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( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 1)Cr 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*( 2)Cr 1 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*( 3)Cr 1 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 4)Cr 1 s(100.00%) 23. (0.00000) 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(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(100.00%) 32. (0.00000) RY*(14)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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( 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( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 53. (0.00000) RY*(35)Cr 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 54. (0.00000) RY*(36)Cr 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 55. (0.00000) RY*(37)Cr 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 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 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 59. (0.00000) RY*(41)Cr 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 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 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 63. (0.00000) RY*(45)Cr 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 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 -215.59420 2. CR ( 2)Cr 1 1.00000 -23.60019 3. CR ( 3)Cr 1 1.00000 -3.56040 4. CR ( 4)Cr 1 1.00000 -20.58092 5. CR ( 5)Cr 1 0.99998 -1.83580 6. CR ( 6)Cr 1 1.00000 -20.58092 7. CR ( 7)Cr 1 0.99998 -1.83580 8. CR ( 8)Cr 1 1.00000 -20.58092 9. CR ( 9)Cr 1 0.99998 -1.83580 10. LP*( 1)Cr 1 0.00002 0.99238 11. LP*( 2)Cr 1 0.00002 0.99238 12. LP*( 3)Cr 1 0.00002 0.99238 13. LP*( 4)Cr 1 0.00000 50.42231 14. LP*( 5)Cr 1 0.00000 229.04849 15. LP*( 6)Cr 1 0.00000 0.17693 16. LP*( 7)Cr 1 0.00000 535.94905 17. LP*( 8)Cr 1 0.00000 -0.07072 18. LP*( 9)Cr 1 0.00000 9.97955 19. RY*( 1)Cr 1 0.00000 0.05330 20. RY*( 2)Cr 1 0.00000 12.19969 21. RY*( 3)Cr 1 0.00000 14.78517 22. RY*( 4)Cr 1 0.00000 1.83453 23. RY*( 5)Cr 1 0.00000 9.97955 24. RY*( 6)Cr 1 0.00000 0.05330 25. RY*( 7)Cr 1 0.00000 12.19969 26. RY*( 8)Cr 1 0.00000 14.78517 27. RY*( 9)Cr 1 0.00000 16.26809 28. RY*( 10)Cr 1 0.00000 9.97955 29. RY*( 11)Cr 1 0.00000 0.05330 30. RY*( 12)Cr 1 0.00000 12.19969 31. RY*( 13)Cr 1 0.00000 14.78517 32. RY*( 14)Cr 1 0.00000 0.07624 33. RY*( 15)Cr 1 0.00000 1.37871 34. RY*( 16)Cr 1 0.00000 0.34363 35. RY*( 17)Cr 1 0.00000 4.66904 36. RY*( 18)Cr 1 0.00000 0.07624 37. RY*( 19)Cr 1 0.00000 1.37871 38. RY*( 20)Cr 1 0.00000 0.34363 39. RY*( 21)Cr 1 0.00000 4.66904 40. RY*( 22)Cr 1 0.00000 0.07624 41. RY*( 23)Cr 1 0.00000 1.37871 42. RY*( 24)Cr 1 0.00000 0.34363 43. RY*( 25)Cr 1 0.00000 4.66904 44. RY*( 26)Cr 1 0.00000 0.07624 45. RY*( 27)Cr 1 0.00000 1.37871 46. RY*( 28)Cr 1 0.00000 0.34363 47. RY*( 29)Cr 1 0.00000 4.66904 48. RY*( 30)Cr 1 0.00000 0.07624 49. RY*( 31)Cr 1 0.00000 1.37871 50. RY*( 32)Cr 1 0.00000 0.34363 51. RY*( 33)Cr 1 0.00000 4.66904 52. RY*( 34)Cr 1 0.00000 2.60864 53. RY*( 35)Cr 1 0.00000 3.70536 54. RY*( 36)Cr 1 0.00000 2.60864 55. RY*( 37)Cr 1 0.00000 3.70536 56. RY*( 38)Cr 1 0.00000 2.60864 57. RY*( 39)Cr 1 0.00000 3.70536 58. RY*( 40)Cr 1 0.00000 2.60864 59. RY*( 41)Cr 1 0.00000 3.70536 60. RY*( 42)Cr 1 0.00000 2.60864 61. RY*( 43)Cr 1 0.00000 3.70536 62. RY*( 44)Cr 1 0.00000 2.60864 63. RY*( 45)Cr 1 0.00000 3.70536 64. RY*( 46)Cr 1 0.00000 2.60864 65. RY*( 47)Cr 1 0.00000 3.70536 ------------------------------- Total Lewis 8.99994 ( 99.9994%) Valence non-Lewis 0.00005 ( 0.0006%) Rydberg non-Lewis 0.00001 ( 0.0001%) ------------------------------- Total unit 1 9.00000 (100.0000%) Charge unit 1 3.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\UB3LYP\6-311+G(2d,p)\Cr1(7)\BESSELMAN\24-Mar-2 023\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\Cr (septet)\\0,7\Cr\\Version=ES64L-G16RevC.01\State=7-A1G\HF= -1044.4235869\S2=12.000227\S2-1=0.\S2A=12.\RMSD=1.098e-09\Dipole=0.,0. ,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=OH [O(Cr1)]\\@ The archive entry for this job was punched. WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG 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 20:05:27 2023.