Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33271/Gau-1495348.inp" -scrdir="/scratch/webmo-1704971/33271/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1495349. 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 20-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; - K - Symbolic Z-matrix: Charge = 0 Multiplicity = 2 K Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 19 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry K(2) Framework group OH[O(K)] 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 19 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 0.1825940000D+06 0.5259243492D-03 0.2736900000D+05 0.4079056016D-02 0.6229170000D+04 0.2123346790D-01 0.1764580000D+04 0.8649312215D-01 0.5770510000D+03 0.2818321962D+00 0.2102490000D+03 0.6904421185D+00 S 2 1.00 0.000000000000 0.8261780000D+02 0.6015190014D+00 0.3323320000D+02 0.4343202752D+00 S 1 1.00 0.000000000000 0.8106490000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3334030000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.8455440000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.3282160000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.3640350000D-01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1764630000D-01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4700000000D-02 0.1000000000D+01 0.1000000000D+01 P 3 1.00 0.000000000000 0.8910540000D+03 0.2293508549D-01 0.2110160000D+03 0.1846858760D+00 0.6767140000D+02 0.8586652658D+00 P 3 1.00 0.000000000000 0.2527150000D+02 0.2638000968D+00 0.1013900000D+02 0.4660379605D+00 0.4201860000D+01 0.3891420836D+00 P 1 1.00 0.000000000000 0.1625070000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.6437700000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2461300000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.4544000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1616000000D-01 0.1000000000D+01 D 3 1.00 0.000000000000 0.1337000000D+02 0.6259184446D-01 0.3421000000D+01 0.3107230636D+00 0.1063000000D+01 0.7736079120D+00 D 1 1.00 0.000000000000 0.4580000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1145000000D+00 0.1000000000D+01 **** There are 18 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 48 basis functions, 81 primitive gaussians, 51 cartesian basis functions 10 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= 48 RedAO= T EigKep= 2.28D-02 NBF= 15 3 3 3 0 8 8 8 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 15 3 3 3 0 8 8 8 ExpMin= 4.70D-03 ExpMax= 1.83D+05 ExpMxC= 6.23D+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) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) The electronic state of the initial guess is 2-A1G. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1574040. 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. SCF Done: E(UB3LYP) = -599.926186394 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0016 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) The electronic state is 2-A1G. Alpha occ. eigenvalues -- -129.78819 -13.20674 -10.55206 -10.55206 -10.55206 Alpha occ. eigenvalues -- -1.38269 -0.74928 -0.74928 -0.74928 -0.10670 Alpha virt. eigenvalues -- -0.02391 -0.02391 -0.02391 -0.00168 0.00701 Alpha virt. eigenvalues -- 0.00701 0.00701 0.04959 0.07114 0.07114 Alpha virt. eigenvalues -- 0.07114 0.08325 0.08325 0.08325 0.08325 Alpha virt. eigenvalues -- 0.08325 0.46808 0.46808 0.46808 0.46808 Alpha virt. eigenvalues -- 0.46808 0.69773 0.69773 0.69773 1.13684 Alpha virt. eigenvalues -- 1.97122 1.97122 1.97122 1.97122 1.97122 Alpha virt. eigenvalues -- 3.75631 3.75631 3.75631 12.14365 93.88621 Alpha virt. eigenvalues -- 93.88621 93.88621 283.25101 Beta occ. eigenvalues -- -129.78740 -13.20572 -10.55138 -10.55138 -10.55138 Beta occ. eigenvalues -- -1.37998 -0.74728 -0.74728 -0.74728 Beta virt. eigenvalues -- -0.05864 -0.00781 -0.00781 -0.00781 0.00273 Beta virt. eigenvalues -- 0.01196 0.01196 0.01196 0.06093 0.08202 Beta virt. eigenvalues -- 0.08202 0.08202 0.09180 0.09180 0.09180 Beta virt. eigenvalues -- 0.09180 0.09180 0.47429 0.47429 0.47429 Beta virt. eigenvalues -- 0.47429 0.47429 0.70461 0.70461 0.70461 Beta virt. eigenvalues -- 1.14363 1.97506 1.97506 1.97506 1.97506 Beta virt. eigenvalues -- 1.97506 3.75786 3.75786 3.75786 12.14530 Beta virt. eigenvalues -- 93.88650 93.88650 93.88650 283.25205 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -129.78819 -13.20674 -10.55206 -10.55206 -10.55206 1 1 K 1S 0.38598 -0.11998 0.00000 0.00000 0.00000 2 2S 0.68508 -0.33658 0.00000 0.00000 0.00000 3 3S 0.03213 0.52332 0.00000 0.00000 0.00000 4 4S -0.01192 0.57354 0.00000 0.00000 0.00000 5 5S 0.00430 0.05883 0.00000 0.00000 0.00000 6 6S -0.00198 -0.01516 0.00000 0.00000 0.00000 7 7S 0.00072 0.00480 0.00000 0.00000 0.00000 8 8S -0.00056 -0.00366 0.00000 0.00000 0.00000 9 9S 0.00012 0.00079 0.00000 0.00000 0.00000 10 9PX 0.00000 0.00000 0.00000 0.00000 -0.00007 11 9PY 0.00000 0.00000 -0.00007 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 13 10PX 0.00000 0.00000 0.00000 0.00000 0.09850 14 10PY 0.00000 0.00000 0.09850 0.00000 0.00000 15 10PZ 0.00000 0.00000 0.00000 0.09850 0.00000 16 11PX 0.00000 0.00000 0.00000 0.00000 0.91610 17 11PY 0.00000 0.00000 0.91610 0.00000 0.00000 18 11PZ 0.00000 0.00000 0.00000 0.91610 0.00000 19 12PX 0.00000 0.00000 0.00000 0.00000 0.07819 20 12PY 0.00000 0.00000 0.07819 0.00000 0.00000 21 12PZ 0.00000 0.00000 0.00000 0.07819 0.00000 22 13PX 0.00000 0.00000 0.00000 0.00000 -0.00440 23 13PY 0.00000 0.00000 -0.00440 0.00000 0.00000 24 13PZ 0.00000 0.00000 0.00000 -0.00440 0.00000 25 14PX 0.00000 0.00000 0.00000 0.00000 0.00159 26 14PY 0.00000 0.00000 0.00159 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.00000 0.00159 0.00000 28 15PX 0.00000 0.00000 0.00000 0.00000 -0.00043 29 15PY 0.00000 0.00000 -0.00043 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.00000 -0.00043 0.00000 31 16PX 0.00000 0.00000 0.00000 0.00000 0.00024 32 16PY 0.00000 0.00000 0.00024 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.00000 0.00024 0.00000 34 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 -0.00000 -0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--O (T1U)--O (T1U)--O (T1U)--O (A1G)--O Eigenvalues -- -1.38269 -0.74928 -0.74928 -0.74928 -0.10670 1 1 K 1S 0.04150 0.00000 0.00000 0.00000 -0.00948 2 2S 0.12380 0.00000 0.00000 0.00000 -0.02844 3 3S -0.27042 0.00000 0.00000 0.00000 0.06422 4 4S -0.43321 0.00000 0.00000 0.00000 0.10949 5 5S 0.60067 0.00000 0.00000 0.00000 -0.19007 6 6S 0.61865 0.00000 0.00000 0.00000 -0.30542 7 7S 0.03752 0.00000 0.00000 0.00000 0.88564 8 8S -0.02409 0.00000 0.00000 0.00000 0.19519 9 9S 0.00472 0.00000 0.00000 0.00000 0.03729 10 9PX 0.00000 0.00000 0.00000 0.00381 0.00000 11 9PY 0.00000 0.00000 0.00381 0.00000 0.00000 12 9PZ 0.00000 0.00381 0.00000 0.00000 0.00000 13 10PX 0.00000 0.00000 0.00000 -0.03161 0.00000 14 10PY 0.00000 0.00000 -0.03161 0.00000 0.00000 15 10PZ 0.00000 -0.03161 0.00000 0.00000 0.00000 16 11PX 0.00000 0.00000 0.00000 -0.31770 0.00000 17 11PY 0.00000 0.00000 -0.31770 0.00000 0.00000 18 11PZ 0.00000 -0.31770 0.00000 0.00000 0.00000 19 12PX 0.00000 0.00000 0.00000 0.26239 0.00000 20 12PY 0.00000 0.00000 0.26239 0.00000 0.00000 21 12PZ 0.00000 0.26239 0.00000 0.00000 0.00000 22 13PX 0.00000 0.00000 0.00000 0.53851 0.00000 23 13PY 0.00000 0.00000 0.53851 0.00000 0.00000 24 13PZ 0.00000 0.53851 0.00000 0.00000 0.00000 25 14PX 0.00000 0.00000 0.00000 0.35426 0.00000 26 14PY 0.00000 0.00000 0.35426 0.00000 0.00000 27 14PZ 0.00000 0.35426 0.00000 0.00000 0.00000 28 15PX 0.00000 0.00000 0.00000 0.03359 0.00000 29 15PY 0.00000 0.00000 0.03359 0.00000 0.00000 30 15PZ 0.00000 0.03359 0.00000 0.00000 0.00000 31 16PX 0.00000 0.00000 0.00000 -0.01341 0.00000 32 16PY 0.00000 0.00000 -0.01341 0.00000 0.00000 33 16PZ 0.00000 -0.01341 0.00000 0.00000 0.00000 34 17D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 -0.00000 0.00000 0.00000 0.00000 -0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (T1U)--V (T1U)--V (T1U)--V (A1G)--V (T1U)--V Eigenvalues -- -0.02391 -0.02391 -0.02391 -0.00168 0.00701 1 1 K 1S 0.00000 0.00000 0.00000 0.00300 0.00000 2 2S 0.00000 0.00000 0.00000 0.00899 0.00000 3 3S 0.00000 0.00000 0.00000 -0.02025 0.00000 4 4S 0.00000 0.00000 0.00000 -0.03525 0.00000 5 5S 0.00000 0.00000 0.00000 0.06290 0.00000 6 6S 0.00000 0.00000 0.00000 0.10004 0.00000 7 7S 0.00000 0.00000 0.00000 -0.32534 0.00000 8 8S 0.00000 0.00000 0.00000 -0.54546 0.00000 9 9S 0.00000 0.00000 0.00000 1.35094 0.00000 10 9PX 0.14764 0.00000 0.00000 0.00000 0.00000 11 9PY 0.00000 0.00000 0.14764 0.00000 0.00000 12 9PZ 0.00000 0.14764 0.00000 0.00000 1.23055 13 10PX 0.00508 0.00000 0.00000 0.00000 0.00000 14 10PY 0.00000 0.00000 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0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 11PX 1.88044 17 11PY -0.00000 1.88044 18 11PZ -0.00000 -0.00000 1.88044 19 12PX -0.01222 -0.00000 -0.00000 0.14974 20 12PY -0.00000 -0.01222 -0.00000 -0.00000 0.14974 21 12PZ -0.00000 -0.00000 -0.01222 -0.00000 -0.00000 22 13PX -0.08213 0.00000 0.00000 0.21783 0.00000 23 13PY 0.00000 -0.08213 0.00000 -0.00000 0.21783 24 13PZ 0.00000 0.00000 -0.08213 -0.00000 -0.00000 25 14PX -0.01848 0.00000 -0.00000 0.06981 0.00000 26 14PY -0.00000 -0.01848 -0.00000 0.00000 0.06981 27 14PZ 0.00000 -0.00000 -0.01848 0.00000 0.00000 28 15PX -0.00023 0.00000 0.00000 0.00101 0.00000 29 15PY 0.00000 -0.00023 0.00000 0.00000 0.00101 30 15PZ -0.00000 -0.00000 -0.00023 -0.00000 -0.00000 31 16PX 0.00003 0.00000 0.00000 -0.00012 0.00000 32 16PY -0.00000 0.00003 0.00000 0.00000 -0.00012 33 16PZ -0.00000 0.00000 0.00003 0.00000 0.00000 34 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 12PZ 0.14974 22 13PX -0.00000 0.58198 23 13PY -0.00000 -0.00000 0.58198 24 13PZ 0.21783 -0.00000 -0.00000 0.58198 25 14PX -0.00000 0.28898 0.00000 0.00000 0.25045 26 14PY 0.00000 0.00000 0.28898 0.00000 0.00000 27 14PZ 0.06981 0.00000 0.00000 0.28898 0.00000 28 15PX -0.00000 0.00600 0.00000 0.00000 0.01016 29 15PY -0.00000 -0.00000 0.00600 0.00000 0.00000 30 15PZ 0.00101 -0.00000 -0.00000 0.00600 -0.00000 31 16PX -0.00000 -0.00075 -0.00000 0.00000 -0.00148 32 16PY -0.00000 0.00000 -0.00075 0.00000 0.00000 33 16PZ -0.00012 0.00000 0.00000 -0.00075 0.00000 34 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 14PY 0.25045 27 14PZ 0.00000 0.25045 28 15PX -0.00000 -0.00000 0.00206 29 15PY 0.01016 -0.00000 -0.00000 0.00206 30 15PZ -0.00000 0.01016 -0.00000 -0.00000 0.00206 31 16PX 0.00000 0.00000 -0.00061 0.00000 0.00000 32 16PY -0.00148 0.00000 -0.00000 -0.00061 0.00000 33 16PZ 0.00000 -0.00148 0.00000 0.00000 -0.00061 34 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 16PX 0.00034 32 16PY -0.00000 0.00034 33 16PZ -0.00000 -0.00000 0.00034 34 17D 0 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 -0.00000 -0.00000 40 18D+1 0.00000 0.00000 0.00000 -0.00000 -0.00000 41 18D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 -0.00000 -0.00000 43 18D-2 0.00000 0.00000 0.00000 -0.00000 -0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 -0.00000 45 19D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 -0.00000 -0.00000 36 37 38 39 40 36 17D-1 0.00000 37 17D+2 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 -0.00000 0.00000 40 18D+1 0.00000 -0.00000 -0.00000 0.00000 0.00000 41 18D-1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 42 18D+2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 43 18D-2 -0.00000 0.00000 -0.00000 0.00000 0.00000 44 19D 0 -0.00000 0.00000 -0.00000 -0.00000 0.00000 45 19D+1 0.00000 -0.00000 0.00000 0.00000 -0.00000 46 19D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 47 19D+2 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 48 19D-2 0.00000 -0.00000 0.00000 0.00000 -0.00000 41 42 43 44 45 41 18D-1 0.00000 42 18D+2 0.00000 0.00000 43 18D-2 0.00000 -0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 45 19D+1 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 46 19D-1 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 47 19D+2 -0.00000 -0.00000 -0.00000 0.00000 0.00000 48 19D-2 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 46 47 48 46 19D-1 0.00000 47 19D+2 0.00000 0.00000 48 19D-2 0.00000 -0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 K 1S 0.70794 0.35404 0.35390 0.00014 2 2S 1.25668 0.62824 0.62844 -0.00019 3 3S 0.98103 0.49161 0.48942 0.00219 4 4S 0.99780 0.49776 0.50004 -0.00228 5 5S 0.95498 0.48703 0.46795 0.01907 6 6S 1.07942 0.52885 0.55057 -0.02172 7 7S 0.83291 0.81742 0.01548 0.80194 8 8S 0.16638 0.17266 -0.00628 0.17894 9 9S 0.02288 0.02240 0.00048 0.02191 10 9PX 0.00018 0.00009 0.00009 0.00001 11 9PY 0.00018 0.00009 0.00009 0.00001 12 9PZ 0.00018 0.00009 0.00009 0.00001 13 10PX 0.10023 0.05011 0.05012 -0.00001 14 10PY 0.10023 0.05011 0.05012 -0.00001 15 10PZ 0.10023 0.05011 0.05012 -0.00001 16 11PX 1.84690 0.92344 0.92346 -0.00002 17 11PY 1.84690 0.92344 0.92346 -0.00002 18 11PZ 1.84690 0.92344 0.92346 -0.00002 19 12PX 0.42600 0.21306 0.21294 0.00011 20 12PY 0.42600 0.21306 0.21294 0.00011 21 12PZ 0.42600 0.21306 0.21294 0.00011 22 13PX 1.01144 0.50476 0.50668 -0.00192 23 13PY 1.01144 0.50476 0.50668 -0.00192 24 13PZ 1.01144 0.50476 0.50668 -0.00192 25 14PX 0.59945 0.30020 0.29925 0.00095 26 14PY 0.59945 0.30020 0.29925 0.00095 27 14PZ 0.59945 0.30020 0.29925 0.00095 28 15PX 0.01844 0.00971 0.00873 0.00099 29 15PY 0.01844 0.00971 0.00873 0.00099 30 15PZ 0.01844 0.00971 0.00873 0.00099 31 16PX -0.00264 -0.00137 -0.00127 -0.00010 32 16PY -0.00264 -0.00137 -0.00127 -0.00010 33 16PZ -0.00264 -0.00137 -0.00127 -0.00010 34 17D 0 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 -0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 -0.00000 0.00000 -0.00000 40 18D+1 0.00000 -0.00000 0.00000 -0.00000 41 18D-1 0.00000 -0.00000 0.00000 -0.00000 42 18D+2 0.00000 -0.00000 0.00000 -0.00000 43 18D-2 0.00000 -0.00000 0.00000 -0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 K 19.000000 Atomic-Atomic Spin Densities. 1 1 K 1.000000 Mulliken charges and spin densities: 1 2 1 K -0.000000 1.000000 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 K -0.000000 1.000000 Electronic spatial extent (au): = 47.4511 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= -21.2744 YY= -21.2744 ZZ= -21.2744 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= -102.8863 YYYY= -102.8863 ZZZZ= -102.8863 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -34.2954 XXZZ= -34.2954 YYZZ= -34.2954 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 0.000000000000D+00 E-N=-1.423095274083D+03 KE= 5.989917655358D+02 Symmetry AG KE= 4.107833859820D+02 Symmetry B1G KE= 4.680954405821D-60 Symmetry B2G KE= 4.603255578985D-60 Symmetry B3G KE= 4.704870653803D-60 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 6.273612651794D+01 Symmetry B2U KE= 6.273612651794D+01 Symmetry B3U KE= 6.273612651794D+01 Symmetry AG SP= 1.000000000000D+00 Symmetry B1G SP= 4.180468252970D-60 Symmetry B2G SP= 4.339455468780D-60 Symmetry B3G SP= 3.151832136406D-60 Symmetry AU SP= 0.000000000000D+00 Symmetry B1U SP= 3.482485540725D-15 Symmetry B2U SP= 3.708085404047D-15 Symmetry B3U SP= 3.738441540944D-15 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -129.788195 171.881688 2 (A1G)--O -13.206741 28.270974 3 (T1U)--O -10.552061 27.366229 4 (T1U)--O -10.552061 27.366229 5 (T1U)--O -10.552061 27.366229 6 (A1G)--O -1.382691 5.061251 7 (T1U)--O -0.749279 3.998739 8 (T1U)--O -0.749279 3.998739 9 (T1U)--O -0.749279 3.998739 10 (A1G)--O -0.106698 0.366726 11 (T1U)--V -0.023913 0.165100 12 (T1U)--V -0.023913 0.165100 13 (T1U)--V -0.023913 0.165100 14 (A1G)--V -0.001675 0.050593 15 (T1U)--V 0.007012 0.052459 16 (T1U)--V 0.007012 0.052459 17 (T1U)--V 0.007012 0.052459 18 (A1G)--V 0.049591 0.310226 19 (T1U)--V 0.071139 0.349981 20 (T1U)--V 0.071139 0.349981 21 (T1U)--V 0.071139 0.349981 22 (T2G)--V 0.083249 0.934190 23 (T2G)--V 0.083249 0.934190 24 (T2G)--V 0.083249 0.934190 25 (EG)--V 0.083249 0.934190 26 (EG)--V 0.083249 0.934190 27 (T2G)--V 0.468082 2.433479 28 (T2G)--V 0.468082 2.433479 29 (T2G)--V 0.468082 2.433479 30 (EG)--V 0.468082 2.433479 31 (EG)--V 0.468082 2.433479 32 (T1U)--V 0.697731 2.936323 33 (T1U)--V 0.697731 2.936323 34 (T1U)--V 0.697731 2.936323 35 (A1G)--V 1.136835 5.943698 36 (T2G)--V 1.971218 6.370170 37 (T2G)--V 1.971218 6.370170 38 (T2G)--V 1.971218 6.370170 39 (EG)--V 1.971218 6.370170 40 (EG)--V 1.971218 6.370170 41 (T1U)--V 3.756311 13.667196 42 (T1U)--V 3.756311 13.667196 43 (T1U)--V 3.756311 13.667196 44 (A1G)--V 12.143650 47.057557 45 (T1U)--V 93.886208 226.269324 46 (T1U)--V 93.886208 226.269324 47 (T1U)--V 93.886208 226.269324 48 (A1G)--V 283.251014 715.838976 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -129.787398 171.880482 2 (A1G)--O -13.205717 28.269063 3 (T1U)--O -10.551384 27.366879 4 (T1U)--O -10.551384 27.366879 5 (T1U)--O -10.551384 27.366879 6 (A1G)--O -1.379985 5.053202 7 (T1U)--O -0.747285 4.004280 8 (T1U)--O -0.747285 4.004280 9 (T1U)--O -0.747285 4.004280 10 (A1G)--V -0.058639 0.343574 11 (T1U)--V -0.007810 0.107701 12 (T1U)--V -0.007810 0.107701 13 (T1U)--V -0.007810 0.107701 14 (A1G)--V 0.002731 0.051400 15 (T1U)--V 0.011955 0.084807 16 (T1U)--V 0.011955 0.084807 17 (T1U)--V 0.011955 0.084807 18 (A1G)--V 0.060932 0.335242 19 (T1U)--V 0.082023 0.376910 20 (T1U)--V 0.082023 0.376910 21 (T1U)--V 0.082023 0.376910 22 (T2G)--V 0.091795 0.964112 23 (T2G)--V 0.091795 0.964112 24 (T2G)--V 0.091795 0.964112 25 (EG)--V 0.091795 0.964112 26 (EG)--V 0.091795 0.964112 27 (T2G)--V 0.474295 2.407649 28 (T2G)--V 0.474295 2.407649 29 (T2G)--V 0.474295 2.407649 30 (EG)--V 0.474295 2.407649 31 (EG)--V 0.474295 2.407649 32 (T1U)--V 0.704614 2.927386 33 (T1U)--V 0.704614 2.927386 34 (T1U)--V 0.704614 2.927386 35 (A1G)--V 1.143630 5.949780 36 (T2G)--V 1.975058 6.366078 37 (T2G)--V 1.975058 6.366078 38 (T2G)--V 1.975058 6.366078 39 (EG)--V 1.975058 6.366078 40 (EG)--V 1.975058 6.366078 41 (T1U)--V 3.757863 13.668415 42 (T1U)--V 3.757863 13.668415 43 (T1U)--V 3.757863 13.668415 44 (A1G)--V 12.145295 47.058890 45 (T1U)--V 93.886499 226.268974 46 (T1U)--V 93.886499 226.268974 47 (T1U)--V 93.886499 226.268974 48 (A1G)--V 283.252049 715.840056 Total kinetic energy from orbitals= 5.989917655358D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 K(39) 1.12637 235.23438 83.93748 78.46574 -------------------------------------------------------- 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 1.0000 0.0000 0.0000 1 K(39) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 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: K Storage needed: 7428 in NPA, 12002 in NBO ( 104857591 available) GSVD: LWork= -888 too small for GESVD, short by 6930 words or 6930 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 K 1 S Cor( 1S) 2.00000 2 K 1 S Cor( 2S) 2.00000 3 K 1 S Cor( 3S) 2.00000 4 K 1 S Val( 4S) 1.00000 5 K 1 S Ryd( 5S) 0.00000 6 K 1 S Ryd( 8S) 0.00000 7 K 1 S Ryd( 7S) 0.00000 8 K 1 S Ryd( 6S) 0.00000 9 K 1 S Ryd( 9S) 0.00000 10 K 1 px Cor( 2p) 2.00000 11 K 1 px Cor( 3p) 2.00000 12 K 1 px Ryd( 4p) 0.00000 13 K 1 px Ryd( 7p) 0.00000 14 K 1 px Ryd( 6p) 0.00000 15 K 1 px Ryd( 8p) 0.00000 16 K 1 px Ryd( 5p) 0.00000 17 K 1 px Ryd( 9p) 0.00000 18 K 1 py Cor( 2p) 2.00000 19 K 1 py Cor( 3p) 2.00000 20 K 1 py Ryd( 4p) 0.00000 21 K 1 py Ryd( 8p) 0.00000 22 K 1 py Ryd( 6p) 0.00000 23 K 1 py Ryd( 7p) 0.00000 24 K 1 py Ryd( 5p) 0.00000 25 K 1 py Ryd( 9p) 0.00000 26 K 1 pz Cor( 2p) 2.00000 27 K 1 pz Cor( 3p) 2.00000 28 K 1 pz Ryd( 4p) 0.00000 29 K 1 pz Ryd( 8p) 0.00000 30 K 1 pz Ryd( 7p) 0.00000 31 K 1 pz Ryd( 6p) 0.00000 32 K 1 pz Ryd( 5p) 0.00000 33 K 1 pz Ryd( 9p) 0.00000 34 K 1 dxy Ryd( 3d) 0.00000 35 K 1 dxy Ryd( 5d) 0.00000 36 K 1 dxy Ryd( 4d) 0.00000 37 K 1 dxz Ryd( 5d) 0.00000 38 K 1 dxz Ryd( 3d) 0.00000 39 K 1 dxz Ryd( 4d) 0.00000 40 K 1 dyz Ryd( 3d) 0.00000 41 K 1 dyz Ryd( 4d) 0.00000 42 K 1 dyz Ryd( 5d) 0.00000 43 K 1 dx2y2 Ryd( 5d) 0.00000 44 K 1 dx2y2 Ryd( 4d) 0.00000 45 K 1 dx2y2 Ryd( 3d) 0.00000 46 K 1 dz2 Ryd( 5d) 0.00000 47 K 1 dz2 Ryd( 4d) 0.00000 48 K 1 dz2 Ryd( 3d) 0.00000 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- K 1 -0.00000 17.99999 1.00000 0.00001 19.00000 ======================================================================= * Total * -0.00000 17.99999 1.00000 0.00001 19.00000 Natural Population -------------------------------------------------------- Core 17.99999 ( 99.9999% of 18) Valence 1.00000 (100.0000% of 1) Natural Minimal Basis 18.99999 ( 99.9999% of 19) Natural Rydberg Basis 0.00001 ( 0.0001% of 19) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- K 1 [core]4S( 1.00) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 K 1 S Cor( 1S) 1.00000 -129.61534 2 K 1 S Cor( 2S) 1.00000 -13.37805 3 K 1 S Val( 3S) 1.00000 -1.38423 4 K 1 S Cor( 4S) 1.00000 -0.10670 5 K 1 S Ryd( 7S) 0.00000 1.11696 6 K 1 S Ryd( 6S) 0.00000 0.18690 7 K 1 S Ryd( 9S) 0.00000 282.92085 8 K 1 S Ryd( 8S) 0.00000 12.32585 9 K 1 S Ryd( 5S) 0.00000 0.02884 10 K 1 px Cor( 2p) 1.00000 -10.55189 11 K 1 px Cor( 3p) 1.00000 -0.74945 12 K 1 px Ryd( 4p) 0.00000 0.06253 13 K 1 px Ryd( 8p) 0.00000 29.53509 14 K 1 px Ryd( 5p) 0.00000 0.27420 15 K 1 px Ryd( 9p) 0.00000 61.80005 16 K 1 px Ryd( 6p) 0.00000 1.50730 17 K 1 px Ryd( 7p) 0.00000 5.21531 18 K 1 py Cor( 2p) 1.00000 -10.55189 19 K 1 py Cor( 3p) 1.00000 -0.74945 20 K 1 py Ryd( 4p) 0.00000 0.06253 21 K 1 py Ryd( 8p) 0.00000 29.53509 22 K 1 py Ryd( 5p) 0.00000 0.27420 23 K 1 py Ryd( 9p) 0.00000 61.80005 24 K 1 py Ryd( 6p) 0.00000 1.50730 25 K 1 py Ryd( 7p) 0.00000 5.21531 26 K 1 pz Cor( 2p) 1.00000 -10.55189 27 K 1 pz Cor( 3p) 1.00000 -0.74945 28 K 1 pz Ryd( 4p) 0.00000 0.06253 29 K 1 pz Ryd( 8p) 0.00000 29.53509 30 K 1 pz Ryd( 5p) 0.00000 0.27420 31 K 1 pz Ryd( 9p) 0.00000 61.80005 32 K 1 pz Ryd( 6p) 0.00000 1.50730 33 K 1 pz Ryd( 7p) 0.00000 5.21531 34 K 1 dxy Ryd( 4d) 0.00000 0.48762 35 K 1 dxy Ryd( 5d) 0.00000 1.90284 36 K 1 dxy Ryd( 3d) 0.00000 0.13208 37 K 1 dxz Ryd( 4d) 0.00000 0.48762 38 K 1 dxz Ryd( 5d) 0.00000 1.90284 39 K 1 dxz Ryd( 3d) 0.00000 0.13208 40 K 1 dyz Ryd( 4d) 0.00000 0.48762 41 K 1 dyz Ryd( 5d) 0.00000 1.90284 42 K 1 dyz Ryd( 3d) 0.00000 0.13208 43 K 1 dx2y2 Ryd( 4d) 0.00000 0.48762 44 K 1 dx2y2 Ryd( 5d) 0.00000 1.90284 45 K 1 dx2y2 Ryd( 3d) 0.00000 0.13208 46 K 1 dz2 Ryd( 4d) 0.00000 0.48762 47 K 1 dz2 Ryd( 5d) 0.00000 1.90284 48 K 1 dz2 Ryd( 3d) 0.00000 0.13208 WARNING: Population inversion found on atom K 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- K 1 -0.50000 8.99999 1.00000 0.00001 10.00000 ======================================================================= * Total * -0.50000 8.99999 1.00000 0.00001 10.00000 Natural Population -------------------------------------------------------- Core 8.99999 ( 99.9999% of 9) Valence 1.00000 (100.0000% of 1) Natural Minimal Basis 9.99999 ( 99.9999% of 10) Natural Rydberg Basis 0.00001 ( 0.0001% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- K 1 [core] 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 9.99999 0.00001 9 0 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 8.99999 (100.000% of 9) Valence Lewis 1.00000 (100.000% of 1) ================== ============================ Total Lewis 9.99999 (100.000% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00001 ( 0.000% of 10) ================== ============================ Total non-Lewis 0.00001 ( 0.000% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1) K 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 2. (1.00000) CR ( 2) K 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 3. (1.00000) CR ( 3) K 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 4. (1.00000) CR ( 4) K 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 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 5. (1.00000) CR ( 5) K 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 6. (1.00000) CR ( 6) K 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 7. (1.00000) CR ( 7) K 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 8. (1.00000) CR ( 8) K 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 9. (1.00000) CR ( 9) K 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 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 10. (1.00000) LP ( 1) K 1 s(100.00%) 0.0000 -0.0000 1.0000 0.0000 0.0004 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (0.00000) RY*( 1) K 1 s(100.00%) 12. (0.00000) RY*( 2) K 1 s(100.00%) 13. (0.00000) RY*( 3) K 1 s(100.00%) 14. (0.00000) RY*( 4) K 1 s(100.00%) 15. (0.00000) RY*( 5) K 1 s(100.00%) 16. (0.00000) RY*( 6) K 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*( 7) K 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 8) K 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 9) K 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(10) K 1 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*(11) K 1 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*(12) K 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*(13) K 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*(14) K 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*(15) K 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*(16) K 1 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*(17) K 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*(18) K 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(19) K 1 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*(20) K 1 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*(21) K 1 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*(22) K 1 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*(23) K 1 s( 0.00%)p 1.00(100.00%) 34. (0.00000) RY*(24) K 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(25) K 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00000) RY*(26) K 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(27) K 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*(28) K 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*(29) K 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(30) K 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(31) K 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(32) K 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(33) K 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(34) K 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(35) K 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(36) K 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(37) K 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(38) K 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (K) 1. CR ( 1) K 1 1.00000 -129.61534 2. CR ( 2) K 1 1.00000 -13.37805 3. CR ( 3) K 1 1.00000 -0.10670 4. CR ( 4) K 1 1.00000 -10.55189 5. CR ( 5) K 1 1.00000 -0.74945 6. CR ( 6) K 1 1.00000 -10.55189 7. CR ( 7) K 1 1.00000 -0.74945 8. CR ( 8) K 1 1.00000 -10.55189 9. CR ( 9) K 1 1.00000 -0.74945 10. LP ( 1) K 1 1.00000 -1.38423 11. RY*( 1) K 1 0.00000 1.11696 12. RY*( 2) K 1 0.00000 0.18690 13. RY*( 3) K 1 0.00000 282.92085 14. RY*( 4) K 1 0.00000 12.32585 15. RY*( 5) K 1 0.00000 0.02884 16. RY*( 6) K 1 0.00000 0.06253 17. RY*( 7) K 1 0.00000 29.53509 18. RY*( 8) K 1 0.00000 0.27420 19. RY*( 9) K 1 0.00000 61.80005 20. RY*( 10) K 1 0.00000 1.50730 21. RY*( 11) K 1 0.00000 5.21531 22. RY*( 12) K 1 0.00000 0.06253 23. RY*( 13) K 1 0.00000 29.53509 24. RY*( 14) K 1 0.00000 0.27420 25. RY*( 15) K 1 0.00000 61.80005 26. RY*( 16) K 1 0.00000 1.50730 27. RY*( 17) K 1 0.00000 5.21531 28. RY*( 18) K 1 0.00000 0.06253 29. RY*( 19) K 1 0.00000 29.53509 30. RY*( 20) K 1 0.00000 0.27420 31. RY*( 21) K 1 0.00000 61.80005 32. RY*( 22) K 1 0.00000 1.50730 33. RY*( 23) K 1 0.00000 5.21531 34. RY*( 24) K 1 0.00000 0.48762 35. RY*( 25) K 1 0.00000 1.90284 36. RY*( 26) K 1 0.00000 0.13208 37. RY*( 27) K 1 0.00000 0.48762 38. RY*( 28) K 1 0.00000 1.90284 39. RY*( 29) K 1 0.00000 0.13208 40. RY*( 30) K 1 0.00000 0.48762 41. RY*( 31) K 1 0.00000 1.90284 42. RY*( 32) K 1 0.00000 0.13208 43. RY*( 33) K 1 0.00000 0.48762 44. RY*( 34) K 1 0.00000 1.90284 45. RY*( 35) K 1 0.00000 0.13208 46. RY*( 36) K 1 0.00000 0.48762 47. RY*( 37) K 1 0.00000 1.90284 48. RY*( 38) K 1 0.00000 0.13208 ------------------------------- Total Lewis 9.99999 ( 99.9999%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00001 ( 0.0001%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 -0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 K 1 S Cor( 1S) 1.00000 -129.61456 2 K 1 S Cor( 2S) 1.00000 -13.37702 3 K 1 S Cor( 3S) 1.00000 -1.38152 4 K 1 S Ryd( 4S) 0.00000 -0.05839 5 K 1 S Val( 7S) 0.00000 1.12411 6 K 1 S Ryd( 6S) 0.00000 0.19710 7 K 1 S Ryd( 9S) 0.00000 282.92189 8 K 1 S Ryd( 8S) 0.00000 12.32768 9 K 1 S Ryd( 5S) 0.00000 0.03361 10 K 1 px Cor( 2p) 1.00000 -10.55121 11 K 1 px Cor( 3p) 1.00000 -0.74746 12 K 1 px Ryd( 4p) 0.00000 0.08160 13 K 1 px Ryd( 8p) 0.00000 29.54089 14 K 1 px Ryd( 5p) 0.00000 0.27644 15 K 1 px Ryd( 9p) 0.00000 61.80312 16 K 1 px Ryd( 6p) 0.00000 1.51319 17 K 1 px Ryd( 7p) 0.00000 5.21989 18 K 1 py Cor( 2p) 1.00000 -10.55121 19 K 1 py Cor( 3p) 1.00000 -0.74746 20 K 1 py Ryd( 4p) 0.00000 0.08160 21 K 1 py Ryd( 8p) 0.00000 29.54089 22 K 1 py Ryd( 5p) 0.00000 0.27644 23 K 1 py Ryd( 9p) 0.00000 61.80312 24 K 1 py Ryd( 6p) 0.00000 1.51319 25 K 1 py Ryd( 7p) 0.00000 5.21989 26 K 1 pz Cor( 2p) 1.00000 -10.55121 27 K 1 pz Cor( 3p) 1.00000 -0.74746 28 K 1 pz Ryd( 4p) 0.00000 0.08160 29 K 1 pz Ryd( 8p) 0.00000 29.54089 30 K 1 pz Ryd( 5p) 0.00000 0.27644 31 K 1 pz Ryd( 9p) 0.00000 61.80312 32 K 1 pz Ryd( 6p) 0.00000 1.51319 33 K 1 pz Ryd( 7p) 0.00000 5.21989 34 K 1 dxy Ryd( 4d) 0.00000 0.49019 35 K 1 dxy Ryd( 5d) 0.00000 1.90678 36 K 1 dxy Ryd( 3d) 0.00000 0.14417 37 K 1 dxz Ryd( 4d) 0.00000 0.49019 38 K 1 dxz Ryd( 5d) 0.00000 1.90678 39 K 1 dxz Ryd( 3d) 0.00000 0.14417 40 K 1 dyz Ryd( 4d) 0.00000 0.49019 41 K 1 dyz Ryd( 5d) 0.00000 1.90678 42 K 1 dyz Ryd( 3d) 0.00000 0.14417 43 K 1 dx2y2 Ryd( 4d) 0.00000 0.49019 44 K 1 dx2y2 Ryd( 5d) 0.00000 1.90678 45 K 1 dx2y2 Ryd( 3d) 0.00000 0.14417 46 K 1 dz2 Ryd( 4d) 0.00000 0.49019 47 K 1 dz2 Ryd( 5d) 0.00000 1.90678 48 K 1 dz2 Ryd( 3d) 0.00000 0.14417 WARNING: Population inversion found on atom K 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- K 1 0.50000 8.99999 0.00000 0.00001 9.00000 ======================================================================= * Total * 0.50000 8.99999 0.00000 0.00001 9.00000 Natural Population -------------------------------------------------------- Core 8.99999 ( 99.9999% of 9) Valence 0.00000 ( 0.0000% of 0) Natural Minimal Basis 8.99999 ( 99.9999% of 9) Natural Rydberg Basis 0.00001 ( 0.0001% of 9) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- K 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 8.99999 0.00001 9 0 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 8.99999 (100.000% of 9) ================== ============================ Total Lewis 8.99999 (100.000% of 9) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 9) Rydberg non-Lewis 0.00001 ( 0.000% of 9) ================== ============================ Total non-Lewis 0.00001 ( 0.000% of 9) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1) K 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 2. (1.00000) CR ( 2) K 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 3. (1.00000) CR ( 3) K 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 4. (1.00000) CR ( 4) K 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 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 5. (1.00000) CR ( 5) K 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 6. (1.00000) CR ( 6) K 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 7. (1.00000) CR ( 7) K 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 8. (1.00000) CR ( 8) K 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 9. (1.00000) CR ( 9) K 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 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 10. (0.00000) LP*( 1) K 1 s(100.00%) 11. (0.00000) RY*( 1) K 1 s(100.00%) 12. (0.00000) RY*( 2) K 1 s(100.00%) 13. (0.00000) RY*( 3) K 1 s(100.00%) 14. (0.00000) RY*( 4) K 1 s(100.00%) 15. (0.00000) RY*( 5) K 1 s(100.00%) 16. (0.00000) RY*( 6) K 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*( 7) K 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 8) K 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 9) K 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(10) K 1 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*(11) K 1 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*(12) K 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*(13) K 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*(14) K 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*(15) K 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*(16) K 1 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*(17) K 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*(18) K 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(19) K 1 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*(20) K 1 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*(21) K 1 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*(22) K 1 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*(23) K 1 s( 0.00%)p 1.00(100.00%) 34. (0.00000) RY*(24) K 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(25) K 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00000) RY*(26) K 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(27) K 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*(28) K 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*(29) K 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(30) K 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(31) K 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(32) K 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(33) K 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(34) K 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(35) K 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(36) K 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(37) K 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(38) K 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (K) 1. CR ( 1) K 1 1.00000 -129.61456 2. CR ( 2) K 1 1.00000 -13.37702 3. CR ( 3) K 1 1.00000 -1.38152 4. CR ( 4) K 1 1.00000 -10.55121 5. CR ( 5) K 1 1.00000 -0.74746 6. CR ( 6) K 1 1.00000 -10.55121 7. CR ( 7) K 1 1.00000 -0.74746 8. CR ( 8) K 1 1.00000 -10.55121 9. CR ( 9) K 1 1.00000 -0.74746 10. LP*( 1) K 1 0.00000 -0.05839 11. RY*( 1) K 1 0.00000 1.12411 12. RY*( 2) K 1 0.00000 0.19710 13. RY*( 3) K 1 0.00000 282.92189 14. RY*( 4) K 1 0.00000 12.32768 15. RY*( 5) K 1 0.00000 0.03361 16. RY*( 6) K 1 0.00000 0.08160 17. RY*( 7) K 1 0.00000 29.54089 18. RY*( 8) K 1 0.00000 0.27644 19. RY*( 9) K 1 0.00000 61.80312 20. RY*( 10) K 1 0.00000 1.51319 21. RY*( 11) K 1 0.00000 5.21989 22. RY*( 12) K 1 0.00000 0.08160 23. RY*( 13) K 1 0.00000 29.54089 24. RY*( 14) K 1 0.00000 0.27644 25. RY*( 15) K 1 0.00000 61.80312 26. RY*( 16) K 1 0.00000 1.51319 27. RY*( 17) K 1 0.00000 5.21989 28. RY*( 18) K 1 0.00000 0.08160 29. RY*( 19) K 1 0.00000 29.54089 30. RY*( 20) K 1 0.00000 0.27644 31. RY*( 21) K 1 0.00000 61.80312 32. RY*( 22) K 1 0.00000 1.51319 33. RY*( 23) K 1 0.00000 5.21989 34. RY*( 24) K 1 0.00000 0.49019 35. RY*( 25) K 1 0.00000 1.90678 36. RY*( 26) K 1 0.00000 0.14417 37. RY*( 27) K 1 0.00000 0.49019 38. RY*( 28) K 1 0.00000 1.90678 39. RY*( 29) K 1 0.00000 0.14417 40. RY*( 30) K 1 0.00000 0.49019 41. RY*( 31) K 1 0.00000 1.90678 42. RY*( 32) K 1 0.00000 0.14417 43. RY*( 33) K 1 0.00000 0.49019 44. RY*( 34) K 1 0.00000 1.90678 45. RY*( 35) K 1 0.00000 0.14417 46. RY*( 36) K 1 0.00000 0.49019 47. RY*( 37) K 1 0.00000 1.90678 48. RY*( 38) K 1 0.00000 0.14417 ------------------------------- Total Lewis 8.99999 ( 99.9999%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00001 ( 0.0001%) ------------------------------- Total unit 1 9.00000 (100.0000%) Charge unit 1 0.50000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\UB3LYP\6-311+G(2d,p)\K1(2)\BESSELMAN\20-Mar-20 23\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connec tivity\\K\\0,2\K\\Version=ES64L-G16RevC.01\State=2-A1G\HF=-599.9261864 \S2=0.750025\S2-1=0.\S2A=0.75\RMSD=1.784e-09\Dipole=0.,0.,0.\Quadrupol e=0.,0.,0.,0.,0.,0.\PG=OH [O(K1)]\\@ The archive entry for this job was punched. IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 0 hours 0 minutes 2.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 20 12:17:11 2023.