Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33555/Gau-892624.inp" -scrdir="/scratch/webmo-1704971/33555/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 892625. 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; ------------ Ga (doublet) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Ga Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Ga(2) Framework group OH[O(Ga)] 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 31 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 0.3338000000D+06 0.8380480610D-03 0.5010000000D+05 0.6246585547D-02 0.1151000000D+05 0.3202792590D-01 0.3292000000D+04 0.1270897059D+00 0.1089000000D+04 0.3909190955D+00 0.4010000000D+03 0.5464287357D+00 S 3 1.00 0.000000000000 0.4010000000D+03 0.1807798811D+00 0.1593000000D+03 0.6223895906D+00 0.6759000000D+02 0.2495298359D+00 S 1 1.00 0.000000000000 0.2489000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1068000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.3386000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1331000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1853000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.6621000000D-01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8000000000D-02 0.1000000000D+01 0.1000000000D+01 P 3 1.00 0.000000000000 0.2181000000D+04 0.2256491380D-01 0.5154000000D+03 0.1836292986D+00 0.1648000000D+03 0.8598367155D+00 P 3 1.00 0.000000000000 0.6140000000D+02 0.3434526253D+00 0.2498000000D+02 0.5056138648D+00 0.1044000000D+02 0.2622420045D+00 P 3 1.00 0.000000000000 0.1044000000D+02 0.6412959004D-01 0.5589000000D+01 0.3788375782D+00 0.2517000000D+01 0.6166860578D+00 P 1 1.00 0.000000000000 0.1053000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.2915000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1210000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3990000000D-01 0.1000000000D+01 D 4 1.00 0.000000000000 0.6714000000D+02 0.3095717155D-01 0.1894000000D+02 0.1748009687D+00 0.6426000000D+01 0.4434624575D+00 0.2190000000D+01 0.5670231422D+00 D 1 1.00 0.000000000000 0.6725000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 **** There are 21 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 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 17 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 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. 53 basis functions, 100 primitive gaussians, 57 cartesian basis functions 16 alpha electrons 15 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= 53 RedAO= T EigKep= 1.56D-02 NBF= 17 4 4 4 0 8 8 8 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 17 4 4 4 0 8 8 8 ExpMin= 8.00D-03 ExpMax= 3.34D+05 ExpMxC= 1.15D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) Virtual (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (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=1915889. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 100 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(UB3LYP) = -1924.82133616 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0014 = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5011 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7523, after 0.7500 SCF density gives NOpUse= 8 NOpAll= 48. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (EG) (T2G) (T2G) (EG) (?A) (?B) Virtual (?B) (?B) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (T2G) (T2G) (?A) (T2G) (?A) (?A) (T1U) (T1U) (T1U) (T2G) (T2G) (EG) (T2G) (EG) (T2G) (EG) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (?A) (T2G) (T2G) (?A) (?A) Virtual (?B) (?B) (?B) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (T2G) (T2G) (T2G) (?A) (?A) (?B) (?B) (?B) (T2G) (?A) (T2G) (T2G) (?A) (T2G) (EG) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -372.53917 -45.91288 -40.66562 -40.66562 -40.66382 Alpha occ. eigenvalues -- -5.49494 -3.78003 -3.78003 -3.77299 -0.82994 Alpha occ. eigenvalues -- -0.82994 -0.82368 -0.82368 -0.82149 -0.36021 Alpha occ. eigenvalues -- -0.13048 Alpha virt. eigenvalues -- -0.07791 -0.07791 -0.00866 0.00728 0.00983 Alpha virt. eigenvalues -- 0.00983 0.11659 0.12398 0.12398 0.13191 Alpha virt. eigenvalues -- 0.13191 0.13476 0.14141 0.14141 0.17979 Alpha virt. eigenvalues -- 0.65044 0.65081 0.65081 0.77076 0.77076 Alpha virt. eigenvalues -- 0.77338 0.77383 0.77383 2.63922 2.63922 Alpha virt. eigenvalues -- 2.64473 2.64473 2.64824 3.68649 3.68649 Alpha virt. eigenvalues -- 3.69400 4.64580 40.14299 207.32137 207.32137 Alpha virt. eigenvalues -- 207.32179 786.08711 Beta occ. eigenvalues -- -372.53831 -45.91269 -40.66547 -40.66547 -40.66214 Beta occ. eigenvalues -- -5.49398 -3.77991 -3.77991 -3.76938 -0.82991 Beta occ. eigenvalues -- -0.82991 -0.82101 -0.82101 -0.81815 -0.33641 Beta virt. eigenvalues -- -0.07198 -0.07198 -0.05035 -0.00624 0.01101 Beta virt. eigenvalues -- 0.01101 0.01276 0.12512 0.12512 0.13564 Beta virt. eigenvalues -- 0.14076 0.14076 0.15068 0.15068 0.15513 Beta virt. eigenvalues -- 0.18940 0.65432 0.65432 0.67557 0.77538 Beta virt. eigenvalues -- 0.77538 0.79479 0.79479 0.80205 2.64012 Beta virt. eigenvalues -- 2.64012 2.65612 2.65612 2.66159 3.68865 Beta virt. eigenvalues -- 3.68865 3.70738 4.64973 40.14393 207.32175 Beta virt. eigenvalues -- 207.32175 207.32438 786.08777 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -372.53917 -45.91288 -40.66562 -40.66562 -40.66382 1 1 Ga 1S 0.40245 -0.13156 0.00000 0.00000 0.00000 2 2S 0.66085 -0.36993 0.00000 0.00000 0.00000 3 3S 0.01160 0.55293 0.00000 0.00000 0.00000 4 4S -0.00316 0.56450 0.00000 0.00000 0.00000 5 5S 0.00131 0.05838 0.00000 0.00000 0.00000 6 6S -0.00055 -0.00988 0.00000 0.00000 0.00000 7 7S 0.00014 0.00208 0.00000 0.00000 0.00000 8 8S -0.00007 -0.00107 0.00000 0.00000 0.00000 9 9S 0.00001 0.00017 0.00000 0.00000 0.00000 10 9PX 0.00000 0.00000 -0.00011 0.00000 0.00000 11 9PY 0.00000 0.00000 0.00000 0.00000 -0.00011 12 9PZ 0.00000 0.00000 0.00000 -0.00011 0.00000 13 10PX 0.00000 0.00000 0.13448 0.00000 0.00000 14 10PY 0.00000 0.00000 0.00000 0.00000 0.13450 15 10PZ 0.00000 0.00000 0.00000 0.13448 0.00000 16 11PX 0.00000 0.00000 0.92213 0.00000 0.00000 17 11PY 0.00000 0.00000 0.00000 0.00000 0.92214 18 11PZ 0.00000 0.00000 0.00000 0.92213 0.00000 19 12PX 0.00000 0.00000 0.02406 0.00000 0.00000 20 12PY 0.00000 0.00000 0.00000 0.00000 0.02401 21 12PZ 0.00000 0.00000 0.00000 0.02406 0.00000 22 13PX 0.00000 0.00000 -0.00610 0.00000 0.00000 23 13PY 0.00000 0.00000 0.00000 0.00000 -0.00607 24 13PZ 0.00000 0.00000 0.00000 -0.00610 0.00000 25 14PX 0.00000 0.00000 0.00278 0.00000 0.00000 26 14PY 0.00000 0.00000 0.00000 0.00000 0.00276 27 14PZ 0.00000 0.00000 0.00000 0.00278 0.00000 28 15PX 0.00000 0.00000 -0.00166 0.00000 0.00000 29 15PY 0.00000 0.00000 0.00000 0.00000 -0.00165 30 15PZ 0.00000 0.00000 0.00000 -0.00166 0.00000 31 16PX 0.00000 0.00000 0.00054 0.00000 0.00000 32 16PY 0.00000 0.00000 0.00000 0.00000 0.00054 33 16PZ 0.00000 0.00000 0.00000 0.00054 0.00000 34 17D 0 0.00000 0.00002 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 0.00003 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 -0.00000 -0.00001 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 -0.00002 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 -0.00000 -0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 53 20D-2 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 -- -5.49494 -3.78003 -3.78003 -3.77299 -0.82994 1 1 Ga 1S 0.05088 0.00000 0.00000 0.00000 0.00000 2 2S 0.15619 0.00000 0.00000 0.00000 0.00000 3 3S -0.34527 0.00000 0.00000 0.00000 0.00000 4 4S -0.48886 0.00000 0.00000 0.00000 0.00000 5 5S 0.59613 0.00000 0.00000 0.00000 0.00000 6 6S 0.67905 0.00000 0.00000 0.00000 0.00000 7 7S 0.03332 0.00000 0.00000 0.00000 0.00000 8 8S -0.01314 0.00000 0.00000 0.00000 0.00000 9 9S 0.00191 0.00000 0.00000 0.00000 0.00000 10 9PX 0.00000 -0.00053 0.00000 0.00000 0.00000 11 9PY 0.00000 0.00000 0.00000 -0.00053 0.00000 12 9PZ 0.00000 0.00000 -0.00053 0.00000 0.00000 13 10PX 0.00000 -0.05302 0.00000 0.00000 0.00000 14 10PY 0.00000 0.00000 0.00000 -0.05307 0.00000 15 10PZ 0.00000 0.00000 -0.05302 0.00000 0.00000 16 11PX 0.00000 -0.39779 0.00000 0.00000 0.00000 17 11PY 0.00000 0.00000 0.00000 -0.39817 0.00000 18 11PZ 0.00000 0.00000 -0.39779 0.00000 0.00000 19 12PX 0.00000 0.85780 0.00000 0.00000 0.00000 20 12PY 0.00000 0.00000 0.00000 0.85917 0.00000 21 12PZ 0.00000 0.00000 0.85780 0.00000 0.00000 22 13PX 0.00000 0.28518 0.00000 0.00000 0.00000 23 13PY 0.00000 0.00000 0.00000 0.28375 0.00000 24 13PZ 0.00000 0.00000 0.28518 0.00000 0.00000 25 14PX 0.00000 0.02712 0.00000 0.00000 0.00000 26 14PY 0.00000 0.00000 0.00000 0.02705 0.00000 27 14PZ 0.00000 0.00000 0.02712 0.00000 0.00000 28 15PX 0.00000 -0.00867 0.00000 0.00000 0.00000 29 15PY 0.00000 0.00000 0.00000 -0.00863 0.00000 30 15PZ 0.00000 0.00000 -0.00867 0.00000 0.00000 31 16PX 0.00000 0.00257 0.00000 0.00000 0.00000 32 16PY 0.00000 0.00000 0.00000 0.00256 0.00000 33 16PZ 0.00000 0.00000 0.00257 0.00000 0.00000 34 17D 0 0.00048 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.83697 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00083 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00039 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.28079 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00068 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 -0.00022 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.04123 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 -0.00039 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00003 0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.01948 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00005 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (EG)--O (T2G)--O (T2G)--O (EG)--O O Eigenvalues -- -0.82994 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0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 14PY 0.07090 27 14PZ 0.00000 0.00147 28 15PX 0.00000 -0.00000 0.00015 29 15PY 0.10392 0.00000 0.00000 0.25018 30 15PZ 0.00000 -0.00038 -0.00000 0.00000 0.00015 31 16PX 0.00000 0.00000 -0.00003 0.00000 -0.00000 32 16PY 0.03541 0.00000 0.00000 0.13606 0.00000 33 16PZ 0.00000 0.00005 -0.00000 0.00000 -0.00003 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 49 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 16PX 0.00001 32 16PY 0.00000 0.15415 33 16PZ -0.00000 0.00000 0.00001 34 17D 0 0.00000 0.00000 0.00000 1.40254 35 17D+1 0.00000 0.00000 0.00000 -0.00000 1.40142 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 0.18388 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.18412 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 0.01188 -0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.01190 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 49 20D 0 0.00000 0.00000 0.00000 0.00070 0.00000 50 20D+1 0.00000 0.00000 0.00000 -0.00000 0.00070 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 17D-1 1.40458 37 17D+2 -0.00000 1.40480 38 17D-2 -0.00000 0.00000 1.40458 39 18D 0 0.00000 -0.00000 -0.00000 0.15714 40 18D+1 0.00000 -0.00000 -0.00000 0.00000 0.15768 41 18D-1 0.18333 -0.00000 -0.00000 -0.00000 -0.00000 42 18D+2 -0.00000 0.18339 0.00000 0.00000 -0.00000 43 18D-2 0.00000 -0.00000 0.18333 -0.00000 -0.00000 44 19D 0 0.00000 -0.00000 -0.00000 0.01871 0.00000 45 19D+1 -0.00000 0.00000 0.00000 0.00000 0.01878 46 19D-1 0.01193 -0.00000 0.00000 -0.00000 -0.00000 47 19D+2 -0.00000 0.01186 -0.00000 -0.00000 0.00000 48 19D-2 0.00000 -0.00000 0.01193 -0.00000 -0.00000 49 20D 0 0.00000 -0.00000 0.00000 0.00216 -0.00000 50 20D+1 0.00000 -0.00000 0.00000 -0.00000 0.00217 51 20D-1 0.00072 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00071 0.00000 0.00000 -0.00000 53 20D-2 0.00000 0.00000 0.00072 -0.00000 0.00000 41 42 43 44 45 41 18D-1 0.15597 42 18D+2 0.00000 0.15607 43 18D-2 -0.00000 0.00000 0.15597 44 19D 0 -0.00000 -0.00000 -0.00000 0.00351 45 19D+1 0.00000 0.00000 -0.00000 -0.00000 0.00336 46 19D-1 0.01871 -0.00000 0.00000 -0.00000 0.00000 47 19D+2 -0.00000 0.01855 -0.00000 -0.00000 0.00000 48 19D-2 0.00000 0.00000 0.01871 0.00000 0.00000 49 20D 0 0.00000 0.00000 -0.00000 0.00079 0.00000 50 20D+1 -0.00000 0.00000 -0.00000 0.00000 0.00073 51 20D-1 0.00220 -0.00000 0.00000 -0.00000 0.00000 52 20D+2 0.00000 0.00216 0.00000 0.00000 0.00000 53 20D-2 -0.00000 -0.00000 0.00220 0.00000 -0.00000 46 47 48 49 50 46 19D-1 0.00338 47 19D+2 -0.00000 0.00380 48 19D-2 0.00000 0.00000 0.00338 49 20D 0 -0.00000 0.00000 0.00000 0.00087 50 20D+1 -0.00000 0.00000 0.00000 0.00000 0.00076 51 20D-1 0.00075 -0.00000 0.00000 -0.00000 0.00000 52 20D+2 0.00000 0.00090 0.00000 -0.00000 -0.00000 53 20D-2 -0.00000 0.00000 0.00075 0.00000 0.00000 51 52 53 51 20D-1 0.00079 52 20D+2 -0.00000 0.00111 53 20D-2 -0.00000 0.00000 0.00079 Gross orbital populations: Total Alpha Beta Spin 1 1 Ga 1S 0.77326 0.38663 0.38663 -0.00000 2 2S 1.18410 0.59205 0.59205 0.00000 3 3S 1.02579 0.51289 0.51290 -0.00001 4 4S 0.95631 0.47817 0.47814 0.00003 5 5S 0.89853 0.44911 0.44942 -0.00031 6 6S 1.13729 0.56852 0.56876 -0.00024 7 7S 1.35575 0.67560 0.68014 -0.00454 8 8S 0.66331 0.33497 0.32834 0.00663 9 9S 0.00447 0.00177 0.00270 -0.00093 10 9PX -0.00001 -0.00000 -0.00000 -0.00000 11 9PY 0.00208 0.00208 -0.00000 0.00209 12 9PZ -0.00001 -0.00000 -0.00000 -0.00000 13 10PX 0.16796 0.08398 0.08398 -0.00000 14 10PY 0.16831 0.08432 0.08399 0.00032 15 10PZ 0.16796 0.08398 0.08398 -0.00000 16 11PX 1.82438 0.91219 0.91219 0.00000 17 11PY 1.82417 0.91199 0.91219 -0.00020 18 11PZ 1.82438 0.91219 0.91219 0.00000 19 12PX 1.51718 0.75855 0.75863 -0.00008 20 12PY 1.53347 0.77389 0.75959 0.01430 21 12PZ 1.51718 0.75855 0.75863 -0.00008 22 13PX 0.47235 0.23617 0.23618 -0.00001 23 13PY 0.46262 0.22713 0.23549 -0.00835 24 13PZ 0.47235 0.23617 0.23618 -0.00001 25 14PX 0.02082 0.01046 0.01036 0.00011 26 14PY 0.21155 0.20152 0.01003 0.19149 27 14PZ 0.02082 0.01046 0.01036 0.00011 28 15PX -0.00294 -0.00148 -0.00146 -0.00001 29 15PY 0.47377 0.47517 -0.00140 0.47658 30 15PZ -0.00294 -0.00148 -0.00146 -0.00001 31 16PX 0.00025 0.00013 0.00013 0.00000 32 16PY 0.32402 0.32390 0.00012 0.32378 33 16PZ 0.00025 0.00013 0.00013 0.00000 34 17D 0 1.59901 0.79896 0.80005 -0.00109 35 17D+1 1.59813 0.79890 0.79924 -0.00034 36 17D-1 1.60056 0.79895 0.80161 -0.00266 37 17D+2 1.60075 0.79908 0.80167 -0.00259 38 17D-2 1.60056 0.79895 0.80161 -0.00266 39 18D 0 0.36189 0.18101 0.18087 0.00014 40 18D+1 0.36274 0.18142 0.18132 0.00010 41 18D-1 0.36021 0.18018 0.18003 0.00014 42 18D+2 0.36017 0.18020 0.17997 0.00023 43 18D-2 0.36021 0.18018 0.18003 0.00014 44 19D 0 0.03488 0.01782 0.01706 0.00076 45 19D+1 0.03477 0.01750 0.01727 0.00023 46 19D-1 0.03478 0.01855 0.01623 0.00232 47 19D+2 0.03510 0.01845 0.01665 0.00181 48 19D-2 0.03478 0.01855 0.01623 0.00232 49 20D 0 0.00453 0.00228 0.00224 0.00004 50 20D+1 0.00435 0.00218 0.00217 0.00001 51 20D-1 0.00445 0.00233 0.00213 0.00020 52 20D+2 0.00487 0.00248 0.00239 0.00009 53 20D-2 0.00445 0.00233 0.00213 0.00020 Condensed to atoms (all electrons): 1 1 Ga 31.000000 Atomic-Atomic Spin Densities. 1 1 Ga 1.000000 Mulliken charges and spin densities: 1 2 1 Ga -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 Ga -0.000000 1.000000 Electronic spatial extent (au): = 40.1973 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5769 YY= -22.9129 ZZ= -15.5769 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4453 YY= -4.8906 ZZ= 2.4453 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.3667 YYYY= -73.1954 ZZZZ= -25.3667 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -16.4221 XXZZ= -8.4556 YYZZ= -16.4221 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-4.605724040671D+03 KE= 1.922140514623D+03 Symmetry AG KE= 1.204125686338D+03 Symmetry B1G KE= 2.587538983120D+01 Symmetry B2G KE= 2.583110974410D+01 Symmetry B3G KE= 2.587538983120D+01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.131629801772D+02 Symmetry B2U KE= 2.141069785237D+02 Symmetry B3U KE= 2.131629801772D+02 Symmetry AG SP= 5.569767392060D-15 Symmetry B1G SP= 1.759201436053D-15 Symmetry B2G SP=-7.812526267672D-16 Symmetry B3G SP= 1.257718659672D-16 Symmetry AU SP= 0.000000000000D+00 Symmetry B1U SP=-4.944444775487D-15 Symmetry B2U SP= 1.000000000000D+00 Symmetry B3U SP=-1.788230177226D-15 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -372.539169 465.286951 2 (A1G)--O -45.912876 89.105238 3 (T1U)--O -40.665619 88.599006 4 (T1U)--O -40.665619 88.599006 5 (T1U)--O -40.663817 88.603488 6 (A1G)--O -5.494941 20.026731 7 (T1U)--O -3.780026 17.981538 8 (T1U)--O -3.780026 17.981538 9 (T1U)--O -3.772987 18.011950 10 (T2G)--O -0.829935 12.912498 11 (EG)--O -0.829935 12.912498 12 (T2G)--O -0.823677 12.913970 13 (T2G)--O -0.823677 12.913970 14 (EG)--O -0.821489 12.917659 15 O -0.360213 1.772282 16 O -0.130478 0.884095 17 V -0.077912 0.826900 18 V -0.077912 0.826900 19 V -0.008664 0.111446 20 V 0.007277 0.072699 21 V 0.009827 0.083039 22 V 0.009827 0.083039 23 V 0.116587 0.649233 24 V 0.123977 0.702477 25 V 0.123977 0.702477 26 (T2G)--V 0.131905 0.528208 27 (T2G)--V 0.131905 0.528208 28 V 0.134760 0.545650 29 (T2G)--V 0.141412 0.521708 30 V 0.141413 0.521709 31 V 0.179789 1.438053 32 (T1U)--V 0.650436 2.656161 33 (T1U)--V 0.650815 2.669682 34 (T1U)--V 0.650815 2.669682 35 (T2G)--V 0.770757 2.664235 36 (T2G)--V 0.770757 2.664235 37 (EG)--V 0.773378 2.663027 38 (T2G)--V 0.773833 2.671014 39 (EG)--V 0.773833 2.671014 40 (T2G)--V 2.639220 9.293723 41 (EG)--V 2.639220 9.293723 42 (T2G)--V 2.644728 9.292531 43 (T2G)--V 2.644728 9.292531 44 (EG)--V 2.648240 9.286582 45 (T1U)--V 3.686492 18.305144 46 (T1U)--V 3.686492 18.305144 47 (T1U)--V 3.694001 18.292759 48 (A1G)--V 4.645802 23.700720 49 (A1G)--V 40.142991 148.795389 50 (T1U)--V 207.321374 555.474083 51 (T1U)--V 207.321374 555.474083 52 (T1U)--V 207.321793 555.471485 53 (A1G)--V 786.087114 1992.986610 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -372.538315 465.288156 2 (A1G)--O -45.912689 89.104684 3 (T1U)--O -40.665474 88.598341 4 (T1U)--O -40.665474 88.598341 5 (T1U)--O -40.662138 88.600965 6 (A1G)--O -5.493976 20.025381 7 (T1U)--O -3.779911 17.984096 8 (T1U)--O -3.779911 17.984096 9 (T1U)--O -3.769385 18.006481 10 (T2G)--O -0.829913 12.918612 11 O -0.829913 12.918612 12 (T2G)--O -0.821008 12.961420 13 (T2G)--O -0.821008 12.961420 14 O -0.818148 12.971527 15 O -0.336413 1.795968 16 V -0.071983 0.800838 17 V -0.071983 0.800838 18 V -0.050351 0.692063 19 V -0.006238 0.104420 20 V 0.011011 0.089599 21 V 0.011011 0.089599 22 V 0.012765 0.113479 23 V 0.125118 0.721590 24 V 0.125118 0.721590 25 V 0.135642 0.783077 26 V 0.140761 0.517584 27 (T2G)--V 0.140761 0.517584 28 (T2G)--V 0.150682 0.503203 29 (T2G)--V 0.150682 0.503203 30 V 0.155132 0.539829 31 V 0.189403 1.411523 32 V 0.654321 2.674584 33 V 0.654321 2.674584 34 V 0.675570 2.702382 35 (T2G)--V 0.775382 2.671966 36 V 0.775382 2.671966 37 (T2G)--V 0.794788 2.664150 38 (T2G)--V 0.794788 2.664150 39 V 0.802052 2.660046 40 (T2G)--V 2.640119 9.290782 41 (EG)--V 2.640119 9.290782 42 (T2G)--V 2.656121 9.270170 43 (T2G)--V 2.656121 9.270170 44 (EG)--V 2.661585 9.262946 45 (T1U)--V 3.688654 18.298524 46 (T1U)--V 3.688654 18.298524 47 (T1U)--V 3.707376 18.270423 48 (A1G)--V 4.649732 23.690756 49 (A1G)--V 40.143929 148.794963 50 (T1U)--V 207.321746 555.474298 51 (T1U)--V 207.321746 555.474298 52 (T1U)--V 207.324384 555.473000 53 (A1G)--V 786.087773 1992.986140 Total kinetic energy from orbitals= 1.922140514623D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ga(69) -0.09995 -107.53402 -38.37081 -35.86949 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -1.418814 2.837627 -1.418814 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.4188 -182.202 -65.014 -60.776 0.0000 0.0000 1.0000 1 Ga(69) Bbb -1.4188 -182.202 -65.014 -60.776 1.0000 0.0000 0.0000 Bcc 2.8376 364.403 130.028 121.552 -0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: Ga (doublet) Storage needed: 8963 in NPA, 14577 in NBO ( 104857591 available) GSVD: LWork= 79 too small for GESVD, short by 5066 words or 5066 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 Ga 1 S Cor( 1S) 2.00000 2 Ga 1 S Cor( 2S) 2.00000 3 Ga 1 S Cor( 3S) 2.00000 4 Ga 1 S Val( 4S) 1.99878 5 Ga 1 S Ryd( 5S) 0.00003 6 Ga 1 S Ryd( 6S) 0.00000 7 Ga 1 S Ryd( 7S) 0.00000 8 Ga 1 S Ryd( 8S) 0.00000 9 Ga 1 S Ryd( 9S) 0.00000 10 Ga 1 px Cor( 2p) 2.00000 11 Ga 1 px Cor( 3p) 2.00000 12 Ga 1 px Ryd( 5p) 0.00000 13 Ga 1 px Val( 4p) 0.00000 14 Ga 1 px Ryd( 8p) 0.00000 15 Ga 1 px Ryd( 7p) 0.00000 16 Ga 1 px Ryd( 6p) 0.00000 17 Ga 1 px Ryd( 9p) 0.00000 18 Ga 1 py Cor( 2p) 2.00000 19 Ga 1 py Cor( 3p) 2.00000 20 Ga 1 py Val( 4p) 1.00000 21 Ga 1 py Ryd( 5p) 0.00000 22 Ga 1 py Ryd( 8p) 0.00000 23 Ga 1 py Ryd( 7p) 0.00000 24 Ga 1 py Ryd( 6p) 0.00000 25 Ga 1 py Ryd( 9p) 0.00000 26 Ga 1 pz Cor( 2p) 2.00000 27 Ga 1 pz Cor( 3p) 2.00000 28 Ga 1 pz Ryd( 5p) 0.00000 29 Ga 1 pz Val( 4p) 0.00000 30 Ga 1 pz Ryd( 8p) 0.00000 31 Ga 1 pz Ryd( 7p) 0.00000 32 Ga 1 pz Ryd( 6p) 0.00000 33 Ga 1 pz Ryd( 9p) 0.00000 34 Ga 1 dxy Cor( 3d) 1.99999 35 Ga 1 dxy Ryd( 4d) 0.00001 36 Ga 1 dxy Ryd( 5d) 0.00000 37 Ga 1 dxy Ryd( 6d) 0.00000 38 Ga 1 dxz Cor( 3d) 2.00000 39 Ga 1 dxz Ryd( 6d) 0.00000 40 Ga 1 dxz Ryd( 4d) 0.00000 41 Ga 1 dxz Ryd( 5d) 0.00000 42 Ga 1 dyz Cor( 3d) 1.99999 43 Ga 1 dyz Ryd( 4d) 0.00001 44 Ga 1 dyz Ryd( 5d) 0.00000 45 Ga 1 dyz Ryd( 6d) 0.00000 46 Ga 1 dx2y2 Cor( 3d) 1.99997 47 Ga 1 dx2y2 Ryd( 4d) 0.00090 48 Ga 1 dx2y2 Ryd( 5d) 0.00003 49 Ga 1 dx2y2 Ryd( 6d) 0.00000 50 Ga 1 dz2 Cor( 3d) 1.99999 51 Ga 1 dz2 Ryd( 4d) 0.00030 52 Ga 1 dz2 Ryd( 5d) 0.00001 53 Ga 1 dz2 Ryd( 6d) 0.00000 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ga 1 -0.00000 27.99992 2.99878 0.00129 31.00000 ======================================================================= * Total * -0.00000 27.99992 2.99878 0.00129 31.00000 Natural Population -------------------------------------------------------- Core 27.99992 ( 99.9997% of 28) Valence 2.99878 ( 99.9594% of 3) Natural Minimal Basis 30.99871 ( 99.9958% of 31) Natural Rydberg Basis 0.00129 ( 0.0042% of 31) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ga 1 [core]4S( 2.00)4p( 1.00) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Ga 1 S Cor( 1S) 1.00000 -372.51848 2 Ga 1 S Cor( 2S) 1.00000 -45.84532 3 Ga 1 S Cor( 3S) 1.00000 -5.58317 4 Ga 1 S Val( 4S) 0.99971 -0.36006 5 Ga 1 S Ryd( 5S) 0.00001 0.33866 6 Ga 1 S Ryd( 6S) 0.00000 0.65082 7 Ga 1 S Ryd( 7S) 0.00000 3.83132 8 Ga 1 S Ryd( 8S) 0.00000 40.90038 9 Ga 1 S Ryd( 9S) 0.00000 785.32544 10 Ga 1 px Cor( 2p) 1.00000 -40.65805 11 Ga 1 px Cor( 3p) 1.00000 -3.78759 12 Ga 1 px Ryd( 4p) 0.00000 -0.07756 13 Ga 1 px Val( 6p) 0.00000 1.86368 14 Ga 1 px Ryd( 9p) 0.00000 106.94125 15 Ga 1 px Ryd( 8p) 0.00000 100.73269 16 Ga 1 px Ryd( 7p) 0.00000 2.19203 17 Ga 1 px Ryd( 5p) 0.00000 0.06248 18 Ga 1 py Cor( 2p) 1.00000 -40.65622 19 Ga 1 py Val( 3p) 1.00000 -3.78058 20 Ga 1 py Cor( 4p) 1.00000 -0.13048 21 Ga 1 py Ryd( 6p) 0.00000 1.86824 22 Ga 1 py Ryd( 9p) 0.00000 106.93864 23 Ga 1 py Ryd( 8p) 0.00000 100.72994 24 Ga 1 py Ryd( 7p) 0.00000 2.19215 25 Ga 1 py Ryd( 5p) 0.00000 0.06111 26 Ga 1 pz Cor( 2p) 1.00000 -40.65805 27 Ga 1 pz Cor( 3p) 1.00000 -3.78759 28 Ga 1 pz Ryd( 4p) 0.00000 -0.07756 29 Ga 1 pz Val( 6p) 0.00000 1.86368 30 Ga 1 pz Ryd( 9p) 0.00000 106.94125 31 Ga 1 pz Ryd( 8p) 0.00000 100.73269 32 Ga 1 pz Ryd( 7p) 0.00000 2.19203 33 Ga 1 pz Ryd( 5p) 0.00000 0.06248 34 Ga 1 dxy Cor( 3d) 0.99999 -0.82367 35 Ga 1 dxy Ryd( 4d) 0.00001 0.28543 36 Ga 1 dxy Ryd( 5d) 0.00000 0.83271 37 Ga 1 dxy Ryd( 6d) 0.00000 2.42924 38 Ga 1 dxz Cor( 3d) 1.00000 -0.82993 39 Ga 1 dxz Ryd( 4d) 0.00000 0.29396 40 Ga 1 dxz Ryd( 5d) 0.00000 0.83404 41 Ga 1 dxz Ryd( 6d) 0.00000 2.42645 42 Ga 1 dyz Cor( 3d) 0.99999 -0.82367 43 Ga 1 dyz Ryd( 4d) 0.00001 0.28543 44 Ga 1 dyz Ryd( 5d) 0.00000 0.83271 45 Ga 1 dyz Ryd( 6d) 0.00000 2.42924 46 Ga 1 dx2y2 Cor( 3d) 0.99999 -0.82359 47 Ga 1 dx2y2 Ryd( 4d) 0.00020 0.28898 48 Ga 1 dx2y2 Ryd( 5d) 0.00002 0.83567 49 Ga 1 dx2y2 Ryd( 6d) 0.00000 2.43143 50 Ga 1 dz2 Cor( 3d) 1.00000 -0.82782 51 Ga 1 dz2 Ryd( 4d) 0.00007 0.29230 52 Ga 1 dz2 Ryd( 5d) 0.00001 0.83459 53 Ga 1 dz2 Ryd( 6d) 0.00000 2.42811 WARNING: Population inversion found on atom Ga 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ga 1 -0.50000 13.99997 1.99971 0.00032 16.00000 ======================================================================= * Total * -0.50000 13.99997 1.99971 0.00032 16.00000 Natural Population -------------------------------------------------------- Core 13.99997 ( 99.9998% of 14) Valence 1.99971 ( 99.9853% of 2) Natural Minimal Basis 15.99968 ( 99.9980% of 16) Natural Rydberg Basis 0.00032 ( 0.0020% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ga 1 [core]4S( 1.00) 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 15.99997 0.00003 14 0 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99997 (100.000% of 14) Valence Lewis 2.00000 (100.000% of 2) ================== ============================ Total Lewis 15.99997 (100.000% of 16) ----------------------------------------------------- Valence non-Lewis 0.00001 ( 0.000% of 16) Rydberg non-Lewis 0.00002 ( 0.000% of 16) ================== ============================ Total non-Lewis 0.00003 ( 0.000% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1)Ga 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 2. (1.00000) CR ( 2)Ga 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 3. (1.00000) CR ( 3)Ga 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 4. (1.00000) CR ( 4)Ga 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 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.00000) CR ( 5)Ga 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 6. (1.00000) CR ( 6)Ga 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 7. (1.00000) CR ( 7)Ga 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 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 8. (1.00000) CR ( 8)Ga 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 9. (1.00000) CR ( 9)Ga 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 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.99999) CR (10)Ga 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 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 11. (1.00000) CR (11)Ga 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 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 12. (0.99999) CR (12)Ga 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.99999) CR (13)Ga 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.00000) CR (14)Ga 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 15. (1.00000) LP ( 1)Ga 1 s( 99.97%)p 0.00( 0.00%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.9999 0.0016 -0.0008 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0140 -0.0048 -0.0002 -0.0000 -0.0081 -0.0028 -0.0001 16. (1.00000) LP ( 2)Ga 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 -0.0006 0.0000 -0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (0.00001) LP*( 3)Ga 1 s(100.00%) 18. (0.00000) LP*( 4)Ga 1 s(100.00%) 19. (0.00000) RY*( 1)Ga 1 s(100.00%) 20. (0.00000) RY*( 2)Ga 1 s(100.00%) 21. (0.00000) RY*( 3)Ga 1 s(100.00%) 22. (0.00000) RY*( 4)Ga 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 5)Ga 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*( 6)Ga 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 7)Ga 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 8)Ga 1 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 9)Ga 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*(10)Ga 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(11)Ga 1 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*(12)Ga 1 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*(13)Ga 1 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*(14)Ga 1 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*(15)Ga 1 s( 0.00%)p 1.00(100.00%) 34. (0.00000) RY*(16)Ga 1 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*(17)Ga 1 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*(18)Ga 1 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY*(19)Ga 1 s( 0.00%)p 1.00(100.00%) 38. (0.00000) RY*(20)Ga 1 s( 0.00%)p 1.00(100.00%) 39. (0.00001) RY*(21)Ga 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(22)Ga 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23)Ga 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24)Ga 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(25)Ga 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(26)Ga 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00001) RY*(27)Ga 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(28)Ga 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(29)Ga 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(30)Ga 1 s( 0.02%)p 0.00( 0.00%)d99.99( 99.98%) 49. (0.00000) RY*(31)Ga 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(32)Ga 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*(33)Ga 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 52. (0.00000) RY*(34)Ga 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY*(35)Ga 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 ======================================================================================== 16. LP ( 2)Ga 1 -- -- 90.0 90.0 -- -- -- -- 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 (Ga) 1. CR ( 1)Ga 1 1.00000 -372.51848 2. CR ( 2)Ga 1 1.00000 -45.84532 3. CR ( 3)Ga 1 1.00000 -5.58317 4. CR ( 4)Ga 1 1.00000 -40.65805 5. CR ( 5)Ga 1 1.00000 -3.78759 6. CR ( 6)Ga 1 1.00000 -40.65622 7. CR ( 7)Ga 1 1.00000 -0.13048 8. CR ( 8)Ga 1 1.00000 -40.65805 9. CR ( 9)Ga 1 1.00000 -3.78759 10. CR ( 10)Ga 1 0.99999 -0.82367 11. CR ( 11)Ga 1 1.00000 -0.82993 12. CR ( 12)Ga 1 0.99999 -0.82367 13. CR ( 13)Ga 1 0.99999 -0.82359 14. CR ( 14)Ga 1 1.00000 -0.82782 15. LP ( 1)Ga 1 1.00000 -0.36022 16. LP ( 2)Ga 1 1.00000 -3.78058 17. LP*( 3)Ga 1 0.00001 0.33866 18. LP*( 4)Ga 1 0.00000 0.65082 19. RY*( 1)Ga 1 0.00000 3.83132 20. RY*( 2)Ga 1 0.00000 40.90038 21. RY*( 3)Ga 1 0.00000 785.32544 22. RY*( 4)Ga 1 0.00000 -0.07756 23. RY*( 5)Ga 1 0.00000 1.86368 24. RY*( 6)Ga 1 0.00000 106.94125 25. RY*( 7)Ga 1 0.00000 100.73269 26. RY*( 8)Ga 1 0.00000 2.19203 27. RY*( 9)Ga 1 0.00000 0.06248 28. RY*( 10)Ga 1 0.00000 1.86824 29. RY*( 11)Ga 1 0.00000 106.93864 30. RY*( 12)Ga 1 0.00000 100.72994 31. RY*( 13)Ga 1 0.00000 2.19216 32. RY*( 14)Ga 1 0.00000 0.06111 33. RY*( 15)Ga 1 0.00000 -0.07756 34. RY*( 16)Ga 1 0.00000 1.86368 35. RY*( 17)Ga 1 0.00000 106.94125 36. RY*( 18)Ga 1 0.00000 100.73269 37. RY*( 19)Ga 1 0.00000 2.19203 38. RY*( 20)Ga 1 0.00000 0.06248 39. RY*( 21)Ga 1 0.00001 0.28543 40. RY*( 22)Ga 1 0.00000 0.83271 41. RY*( 23)Ga 1 0.00000 2.42924 42. RY*( 24)Ga 1 0.00000 0.29396 43. RY*( 25)Ga 1 0.00000 0.83404 44. RY*( 26)Ga 1 0.00000 2.42645 45. RY*( 27)Ga 1 0.00001 0.28543 46. RY*( 28)Ga 1 0.00000 0.83271 47. RY*( 29)Ga 1 0.00000 2.42924 48. RY*( 30)Ga 1 0.00000 0.28911 49. RY*( 31)Ga 1 0.00000 0.83566 50. RY*( 32)Ga 1 0.00000 2.43143 51. RY*( 33)Ga 1 0.00000 0.29234 52. RY*( 34)Ga 1 0.00000 0.83458 53. RY*( 35)Ga 1 0.00000 2.42811 ------------------------------- Total Lewis 15.99997 ( 99.9998%) Valence non-Lewis 0.00001 ( 0.0000%) Rydberg non-Lewis 0.00002 ( 0.0001%) ------------------------------- Total unit 1 16.00000 (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 Ga 1 S Cor( 1S) 1.00000 -372.51763 2 Ga 1 S Cor( 2S) 1.00000 -45.84512 3 Ga 1 S Cor( 3S) 1.00000 -5.58221 4 Ga 1 S Val( 4S) 0.99907 -0.33586 5 Ga 1 S Ryd( 5S) 0.00002 0.34760 6 Ga 1 S Ryd( 6S) 0.00000 0.65335 7 Ga 1 S Ryd( 7S) 0.00000 3.83515 8 Ga 1 S Ryd( 8S) 0.00000 40.90130 9 Ga 1 S Ryd( 9S) 0.00000 785.32609 10 Ga 1 px Cor( 2p) 1.00000 -40.65791 11 Ga 1 px Cor( 3p) 1.00000 -3.78747 12 Ga 1 px Ryd( 4p) 0.00000 -0.07125 13 Ga 1 px Val( 6p) 0.00000 1.86551 14 Ga 1 px Ryd( 9p) 0.00000 106.94162 15 Ga 1 px Ryd( 8p) 0.00000 100.73315 16 Ga 1 px Ryd( 7p) 0.00000 2.19629 17 Ga 1 px Ryd( 5p) 0.00000 0.06354 18 Ga 1 py Cor( 2p) 1.00000 -40.65455 19 Ga 1 py Cor( 3p) 1.00000 -3.77697 20 Ga 1 py Ryd( 4p) 0.00000 -0.04716 21 Ga 1 py Val( 6p) 0.00000 1.88399 22 Ga 1 py Ryd( 9p) 0.00000 106.94624 23 Ga 1 py Ryd( 8p) 0.00000 100.73809 24 Ga 1 py Ryd( 7p) 0.00000 2.22024 25 Ga 1 py Ryd( 5p) 0.00000 0.06398 26 Ga 1 pz Cor( 2p) 1.00000 -40.65791 27 Ga 1 pz Cor( 3p) 1.00000 -3.78747 28 Ga 1 pz Ryd( 4p) 0.00000 -0.07125 29 Ga 1 pz Val( 6p) 0.00000 1.86551 30 Ga 1 pz Ryd( 9p) 0.00000 106.94162 31 Ga 1 pz Ryd( 8p) 0.00000 100.73315 32 Ga 1 pz Ryd( 7p) 0.00000 2.19629 33 Ga 1 pz Ryd( 5p) 0.00000 0.06354 34 Ga 1 dxy Cor( 3d) 0.99999 -0.82100 35 Ga 1 dxy Ryd( 4d) 0.00001 0.31283 36 Ga 1 dxy Ryd( 5d) 0.00000 0.84674 37 Ga 1 dxy Ryd( 6d) 0.00000 2.44201 38 Ga 1 dxz Cor( 3d) 1.00000 -0.82991 39 Ga 1 dxz Ryd( 4d) 0.00000 0.29546 40 Ga 1 dxz Ryd( 5d) 0.00000 0.83379 41 Ga 1 dxz Ryd( 6d) 0.00000 2.42701 42 Ga 1 dyz Cor( 3d) 0.99999 -0.82100 43 Ga 1 dyz Ryd( 4d) 0.00001 0.31283 44 Ga 1 dyz Ryd( 5d) 0.00000 0.84674 45 Ga 1 dyz Ryd( 6d) 0.00000 2.44201 46 Ga 1 dx2y2 Cor( 3d) 0.99998 -0.82100 47 Ga 1 dx2y2 Ryd( 4d) 0.00070 0.31330 48 Ga 1 dx2y2 Ryd( 5d) 0.00001 0.84772 49 Ga 1 dx2y2 Ryd( 6d) 0.00000 2.44244 50 Ga 1 dz2 Cor( 3d) 0.99999 -0.82694 51 Ga 1 dz2 Ryd( 4d) 0.00023 0.30141 52 Ga 1 dz2 Ryd( 5d) 0.00000 0.83843 53 Ga 1 dz2 Ryd( 6d) 0.00000 2.43215 WARNING: Population inversion found on atom Ga 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ga 1 0.50000 13.99995 0.99908 0.00097 15.00000 ======================================================================= * Total * 0.50000 13.99995 0.99908 0.00097 15.00000 Natural Population -------------------------------------------------------- Core 13.99995 ( 99.9997% of 14) Valence 0.99908 ( 99.9075% of 1) Natural Minimal Basis 14.99903 ( 99.9935% of 15) Natural Rydberg Basis 0.00097 ( 0.0065% of 15) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ga 1 [core]4S( 1.00) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 14.99995 0.00005 14 0 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99995 (100.000% of 14) Valence Lewis 1.00000 (100.000% of 1) ================== ============================ Total Lewis 14.99995 (100.000% of 15) ----------------------------------------------------- Valence non-Lewis 0.00003 ( 0.000% of 15) Rydberg non-Lewis 0.00002 ( 0.000% of 15) ================== ============================ Total non-Lewis 0.00005 ( 0.000% of 15) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1)Ga 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 2. (1.00000) CR ( 2)Ga 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 3. (1.00000) CR ( 3)Ga 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 4. (1.00000) CR ( 4)Ga 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 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.00000) CR ( 5)Ga 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 6. (1.00000) CR ( 6)Ga 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 7. (1.00000) CR ( 7)Ga 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 8. (1.00000) CR ( 8)Ga 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 9. (1.00000) CR ( 9)Ga 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 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.99999) CR (10)Ga 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 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 11. (1.00000) CR (11)Ga 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 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 12. (0.99999) CR (12)Ga 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.99998) CR (13)Ga 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.99999) CR (14)Ga 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 15. (1.00000) LP ( 1)Ga 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.9995 -0.0016 0.0008 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0262 -0.0021 -0.0001 0.0000 0.0151 -0.0012 -0.0000 16. (0.00003) LP*( 2)Ga 1 s( 46.79%)p 0.00( 0.00%)d 1.14( 53.21%) 17. (0.00000) LP*( 3)Ga 1 s(100.00%) 18. (0.00000) LP*( 4)Ga 1 s(100.00%) 19. (0.00000) RY*( 1)Ga 1 s(100.00%) 20. (0.00000) RY*( 2)Ga 1 s(100.00%) 21. (0.00000) RY*( 3)Ga 1 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 4)Ga 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 5)Ga 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*( 6)Ga 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 7)Ga 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 8)Ga 1 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 9)Ga 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*(10)Ga 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(11)Ga 1 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*(12)Ga 1 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*(13)Ga 1 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*(14)Ga 1 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*(15)Ga 1 s( 0.00%)p 1.00(100.00%) 34. (0.00000) RY*(16)Ga 1 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*(17)Ga 1 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*(18)Ga 1 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY*(19)Ga 1 s( 0.00%)p 1.00(100.00%) 38. (0.00000) RY*(20)Ga 1 s( 0.00%)p 1.00(100.00%) 39. (0.00001) RY*(21)Ga 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(22)Ga 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23)Ga 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24)Ga 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(25)Ga 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(26)Ga 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00001) RY*(27)Ga 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(28)Ga 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(29)Ga 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(30)Ga 1 s( 40.60%)p 0.00( 0.00%)d 1.46( 59.40%) 49. (0.00000) RY*(31)Ga 1 s( 5.40%)p 0.00( 0.00%)d17.53( 94.60%) 50. (0.00000) RY*(32)Ga 1 s( 0.12%)p 0.00( 0.00%)d99.99( 99.88%) 51. (0.00000) RY*(33)Ga 1 s( 5.90%)p 0.00( 0.00%)d15.95( 94.10%) 52. (0.00000) RY*(34)Ga 1 s( 1.26%)p 0.00( 0.00%)d78.63( 98.74%) 53. (0.00000) RY*(35)Ga 1 s( 0.03%)p 0.00( 0.00%)d99.99( 99.97%) 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 (Ga) 1. CR ( 1)Ga 1 1.00000 -372.51763 2. CR ( 2)Ga 1 1.00000 -45.84512 3. CR ( 3)Ga 1 1.00000 -5.58221 4. CR ( 4)Ga 1 1.00000 -40.65791 5. CR ( 5)Ga 1 1.00000 -3.78747 6. CR ( 6)Ga 1 1.00000 -40.65455 7. CR ( 7)Ga 1 1.00000 -3.77697 8. CR ( 8)Ga 1 1.00000 -40.65791 9. CR ( 9)Ga 1 1.00000 -3.78747 10. CR ( 10)Ga 1 0.99999 -0.82100 11. CR ( 11)Ga 1 1.00000 -0.82991 12. CR ( 12)Ga 1 0.99999 -0.82100 13. CR ( 13)Ga 1 0.99998 -0.82100 14. CR ( 14)Ga 1 0.99999 -0.82694 15. LP ( 1)Ga 1 1.00000 -0.33651 16. LP*( 2)Ga 1 0.00003 0.44865 17. LP*( 3)Ga 1 0.00000 0.77582 18. LP*( 4)Ga 1 0.00000 3.87428 19. RY*( 1)Ga 1 0.00000 40.90131 20. RY*( 2)Ga 1 0.00000 785.32609 21. RY*( 3)Ga 1 0.00000 -0.07125 22. RY*( 4)Ga 1 0.00000 1.86551 23. RY*( 5)Ga 1 0.00000 106.94162 24. RY*( 6)Ga 1 0.00000 100.73315 25. RY*( 7)Ga 1 0.00000 2.19629 26. RY*( 8)Ga 1 0.00000 0.06354 27. RY*( 9)Ga 1 0.00000 -0.04716 28. RY*( 10)Ga 1 0.00000 1.88399 29. RY*( 11)Ga 1 0.00000 106.94624 30. RY*( 12)Ga 1 0.00000 100.73809 31. RY*( 13)Ga 1 0.00000 2.22024 32. RY*( 14)Ga 1 0.00000 0.06398 33. RY*( 15)Ga 1 0.00000 -0.07125 34. RY*( 16)Ga 1 0.00000 1.86551 35. RY*( 17)Ga 1 0.00000 106.94162 36. RY*( 18)Ga 1 0.00000 100.73315 37. RY*( 19)Ga 1 0.00000 2.19629 38. RY*( 20)Ga 1 0.00000 0.06354 39. RY*( 21)Ga 1 0.00001 0.31283 40. RY*( 22)Ga 1 0.00000 0.84674 41. RY*( 23)Ga 1 0.00000 2.44201 42. RY*( 24)Ga 1 0.00000 0.29546 43. RY*( 25)Ga 1 0.00000 0.83379 44. RY*( 26)Ga 1 0.00000 2.42701 45. RY*( 27)Ga 1 0.00001 0.31283 46. RY*( 28)Ga 1 0.00000 0.84674 47. RY*( 29)Ga 1 0.00000 2.44201 48. RY*( 30)Ga 1 0.00000 0.26351 49. RY*( 31)Ga 1 0.00000 0.69102 50. RY*( 32)Ga 1 0.00000 2.42518 51. RY*( 33)Ga 1 0.00000 0.30950 52. RY*( 34)Ga 1 0.00000 0.79696 53. RY*( 35)Ga 1 0.00000 2.42725 ------------------------------- Total Lewis 14.99995 ( 99.9997%) Valence non-Lewis 0.00003 ( 0.0002%) Rydberg non-Lewis 0.00002 ( 0.0001%) ------------------------------- Total unit 1 15.00000 (100.0000%) Charge unit 1 0.50000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\UB3LYP\6-311+G(2d,p)\Ga1(2)\BESSELMAN\24-Mar-2 023\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\Ga (doublet)\\0,2\Ga\\Version=ES64L-G16RevC.01\HF=-1924.82133 62\S2=0.752269\S2-1=0.\S2A=0.75\RMSD=6.559e-09\Dipole=0.,0.,0.\Quadrup ole=1.8180325,-3.6360651,1.8180325,0.,0.,0.\PG=OH [O(Ga1)]\\@ The archive entry for this job was punched. WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 0 minutes 2.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 24 20:19:08 2023.