Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33248/Gau-1481790.inp" -scrdir="/scratch/webmo-1704971/33248/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1481791. 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 18-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; ----------- P (doublet) ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 P Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry P(2) Framework group OH[O(P)] 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 15 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 0.7749240000D+05 0.7810001470D-03 0.1160580000D+05 0.6068001142D-02 0.2645960000D+04 0.3116000587D-01 0.7549760000D+03 0.1234310232D+00 0.2487550000D+03 0.3782090712D+00 0.9115650000D+02 0.5632621060D+00 S 3 1.00 0.000000000000 0.9115650000D+02 0.1602550115D+00 0.3622570000D+02 0.6276470449D+00 0.1521130000D+02 0.2638490189D+00 S 1 1.00 0.000000000000 0.4794170000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1807930000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3568160000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1147830000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3480000000D-01 0.1000000000D+01 0.1000000000D+01 P 4 1.00 0.000000000000 0.3848430000D+03 0.9205998880D-02 0.9055210000D+02 0.6987399150D-01 0.2913390000D+02 0.2924699644D+00 0.1088620000D+02 0.7281029114D+00 P 2 1.00 0.000000000000 0.4352590000D+01 0.6283488727D+00 0.1777060000D+01 0.4280439133D+00 P 1 1.00 0.000000000000 0.6970050000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2535320000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.6849300000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2750000000D+00 0.1000000000D+01 **** There are 13 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 6 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 11 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 6 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 35 basis functions, 56 primitive gaussians, 37 cartesian basis functions 8 alpha electrons 7 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= 35 RedAO= T EigKep= 3.78D-02 NBF= 11 2 2 2 0 6 6 6 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 2 2 0 6 6 6 ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+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) Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (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) (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=1069146. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. 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) = -341.220167695 A.U. after 9 cycles NFock= 9 Conv=0.75D-09 -V/T= 2.0015 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, 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) (?A) (?B) (?B) Virtual (?B) (?A) (?B) (?B) (?B) (?B) (?B) (T2G) (?A) (?B) (T2G) (T2G) (?A) (?A) (T1U) (T1U) (T1U) (T2G) (?A) (T2G) (T2G) (?A) (A1G) (T1U) (T1U) (T1U) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (?A) (?B) Virtual (?B) (?B) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (T2G) (T2G) (T2G) (?A) (?A) (T1U) (T1U) (T1U) (?A) (T2G) (T2G) (T2G) (?A) (A1G) (T1U) (T1U) (T1U) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -77.10956 -6.59982 -4.76922 -4.76487 -4.74869 Alpha occ. eigenvalues -- -0.57645 -0.26332 -0.22216 Alpha virt. eigenvalues -- -0.18820 0.01065 0.04480 0.04644 0.04905 Alpha virt. eigenvalues -- 0.28478 0.28844 0.29362 0.29792 0.30206 Alpha virt. eigenvalues -- 0.31849 0.32355 0.33348 0.48145 1.49838 Alpha virt. eigenvalues -- 1.49892 1.53205 1.80469 1.80649 1.83077 Alpha virt. eigenvalues -- 1.83707 1.84504 6.56390 13.76343 13.76541 Alpha virt. eigenvalues -- 13.78365 162.65700 Beta occ. eigenvalues -- -77.10480 -6.59536 -4.76675 -4.74920 -4.74596 Beta occ. eigenvalues -- -0.53582 -0.21079 Beta virt. eigenvalues -- -0.17660 -0.13775 0.01354 0.04646 0.04821 Beta virt. eigenvalues -- 0.05173 0.29128 0.30443 0.30965 0.32801 Beta virt. eigenvalues -- 0.32819 0.34011 0.35872 0.36388 0.49567 Beta virt. eigenvalues -- 1.50469 1.53812 1.53900 1.82117 1.82841 Beta virt. eigenvalues -- 1.83158 1.85948 1.86109 6.57393 13.76704 Beta virt. eigenvalues -- 13.78648 13.78744 162.66145 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -77.10956 -6.59982 -4.76922 -4.76487 -4.74869 1 1 P 1S 0.41904 -0.12011 0.00000 0.00000 0.00000 2 2S 0.64600 -0.31238 0.00000 0.00000 0.00000 3 3S 0.01406 0.51154 0.00000 0.00000 0.00000 4 4S -0.00420 0.59743 0.00000 0.00000 0.00000 5 5S 0.00146 0.05338 0.00000 0.00000 0.00000 6 6S -0.00085 -0.01940 0.00000 0.00000 0.00000 7 7S 0.00027 0.00564 0.00000 0.00000 0.00000 8 7PX 0.00000 0.00000 0.00000 -0.00098 0.00000 9 7PY 0.00000 0.00000 0.00000 0.00000 -0.00089 10 7PZ 0.00000 0.00000 -0.00121 0.00000 0.00000 11 8PX 0.00000 0.00000 0.00000 0.40870 0.00000 12 8PY 0.00000 0.00000 0.00000 0.00000 0.40902 13 8PZ 0.00000 0.00000 0.40753 0.00000 0.00000 14 9PX 0.00000 0.00000 0.00000 0.68055 0.00000 15 9PY 0.00000 0.00000 0.00000 0.00000 0.68105 16 9PZ 0.00000 0.00000 0.68096 0.00000 0.00000 17 10PX 0.00000 0.00000 0.00000 0.05520 0.00000 18 10PY 0.00000 0.00000 0.00000 0.00000 0.05364 19 10PZ 0.00000 0.00000 0.05664 0.00000 0.00000 20 11PX 0.00000 0.00000 0.00000 -0.00335 0.00000 21 11PY 0.00000 0.00000 0.00000 0.00000 -0.00307 22 11PZ 0.00000 0.00000 -0.00414 0.00000 0.00000 23 12PX 0.00000 0.00000 0.00000 0.00190 0.00000 24 12PY 0.00000 0.00000 0.00000 0.00000 0.00173 25 12PZ 0.00000 0.00000 0.00235 0.00000 0.00000 26 13D 0 0.00000 0.00139 0.00000 0.00000 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.00000 0.00110 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00000 -0.00043 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 -0.00000 -0.00012 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O V V Eigenvalues -- -0.57645 -0.26332 -0.22216 -0.18820 0.01065 1 1 P 1S 0.03594 0.00000 0.00000 0.00000 -0.01143 2 2S 0.09894 0.00000 0.00000 0.00000 -0.03201 3 3S -0.20923 0.00000 0.00000 0.00000 0.07251 4 4S -0.39153 0.00000 0.00000 0.00000 0.12228 5 5S 0.66960 0.00000 0.00000 0.00000 -0.20687 6 6S 0.54417 0.00000 0.00000 0.00000 -0.84151 7 7S -0.02246 0.00000 0.00000 0.00000 1.48695 8 7PX 0.00000 -0.06833 0.00000 0.00000 0.00000 9 7PY 0.00000 0.00000 -0.05358 0.00000 0.00000 10 7PZ 0.00000 0.00000 0.00000 -0.05383 0.00000 11 8PX 0.00000 -0.10988 0.00000 0.00000 0.00000 12 8PY 0.00000 0.00000 -0.10705 0.00000 0.00000 13 8PZ 0.00000 0.00000 0.00000 -0.10565 0.00000 14 9PX 0.00000 -0.18739 0.00000 0.00000 0.00000 15 9PY 0.00000 0.00000 -0.18178 0.00000 0.00000 16 9PZ 0.00000 0.00000 0.00000 -0.17976 0.00000 17 10PX 0.00000 0.22372 0.00000 0.00000 0.00000 18 10PY 0.00000 0.00000 0.21994 0.00000 0.00000 19 10PZ 0.00000 0.00000 0.00000 0.20937 0.00000 20 11PX 0.00000 0.61656 0.00000 0.00000 0.00000 21 11PY 0.00000 0.00000 0.58433 0.00000 0.00000 22 11PZ 0.00000 0.00000 0.00000 0.58654 0.00000 23 12PX 0.00000 0.39509 0.00000 0.00000 0.00000 24 12PY 0.00000 0.00000 0.42810 0.00000 0.00000 25 12PZ 0.00000 0.00000 0.00000 0.43426 0.00000 26 13D 0 0.00182 0.00000 0.00000 0.00000 -0.00228 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.00933 0.00000 0.00000 0.00000 -0.00465 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00184 0.00000 0.00000 0.00000 -0.00063 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.02752 0.00000 0.00000 0.00000 -0.00419 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.04480 0.04644 0.04905 0.28478 0.28844 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PX 1.58174 0.00000 0.00000 -1.65143 0.00000 9 7PY 0.00000 0.00000 1.62296 0.00000 0.00000 10 7PZ 0.00000 1.60331 0.00000 0.00000 -1.63210 11 8PX 0.03548 0.00000 0.00000 0.08051 0.00000 12 8PY 0.00000 0.00000 0.03698 0.00000 0.00000 13 8PZ 0.00000 0.03838 0.00000 0.00000 0.08373 14 9PX 0.06359 0.00000 0.00000 0.12440 0.00000 15 9PY 0.00000 0.00000 0.06590 0.00000 0.00000 16 9PZ 0.00000 0.06848 0.00000 0.00000 0.12951 17 10PX -0.10283 0.00000 0.00000 -0.10063 0.00000 18 10PY 0.00000 0.00000 -0.10590 0.00000 0.00000 19 10PZ 0.00000 -0.10709 0.00000 0.00000 -0.10233 20 11PX -0.15626 0.00000 0.00000 -1.05424 0.00000 21 11PY 0.00000 0.00000 -0.15220 0.00000 0.00000 22 11PZ 0.00000 -0.16870 0.00000 0.00000 -1.08011 23 12PX -0.77798 0.00000 0.00000 2.53567 0.00000 24 12PY 0.00000 0.00000 -0.85205 0.00000 0.00000 25 12PZ 0.00000 -0.82296 0.00000 0.00000 2.51761 26 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (T2G)--V V V (T2G)--V (T2G)--V Eigenvalues -- 0.29362 0.29792 0.30206 0.31849 0.32355 1 1 P 1S 0.00000 0.00078 0.00000 0.00000 0.00000 2 2S 0.00000 0.00228 0.00000 0.00000 0.00000 3 3S 0.00000 -0.00600 0.00000 0.00000 0.00000 4 4S 0.00000 -0.00561 0.00000 0.00000 0.00000 5 5S 0.00000 0.01275 0.00000 0.00000 0.00000 6 6S 0.00000 0.01181 0.00000 0.00000 0.00000 7 7S 0.00000 -0.00430 0.00000 0.00000 0.00000 8 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PY 0.00000 0.00000 -1.61511 0.00000 0.00000 10 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PY 0.00000 0.00000 0.08296 0.00000 0.00000 13 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PY 0.00000 0.00000 0.12662 0.00000 0.00000 16 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PY 0.00000 0.00000 -0.09605 0.00000 0.00000 19 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 11PY 0.00000 0.00000 -1.08456 0.00000 0.00000 22 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 12PY 0.00000 0.00000 2.51435 0.00000 0.00000 25 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 13D 0 0.00000 0.12959 0.00000 0.00000 0.00000 27 13D+1 0.16611 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.16423 29 13D+2 0.00000 -0.10473 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.16520 0.00000 31 14D 0 0.00000 0.70851 0.00000 0.00000 0.00000 32 14D+1 0.91297 0.00000 0.00000 0.00000 0.00000 33 14D-1 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0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 11PY 0.66744 22 11PZ 0.00000 0.00004 23 12PX 0.00000 -0.00000 0.15610 24 12PY 0.30409 0.00000 0.00000 0.37760 25 12PZ 0.00000 -0.00001 0.00000 0.00000 0.00001 26 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 13D 0 0.00010 27 13D+1 -0.00000 0.00000 28 13D-1 -0.00000 0.00000 0.00000 29 13D+2 0.00000 0.00000 0.00000 0.00010 30 13D-2 -0.00000 0.00000 0.00000 -0.00000 0.00000 31 14D 0 0.00012 0.00000 0.00000 0.00000 -0.00000 32 14D+1 -0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 -0.00000 0.00000 0.00000 0.00013 -0.00000 35 14D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 31 32 33 34 35 31 14D 0 0.00067 32 14D+1 -0.00000 0.00000 33 14D-1 -0.00000 0.00000 0.00000 34 14D+2 0.00000 -0.00000 -0.00000 0.00091 35 14D-2 -0.00000 0.00000 0.00000 -0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 P 1S 0.79238 0.39618 0.39620 -0.00001 2 2S 1.17480 0.58740 0.58740 0.00000 3 3S 0.91565 0.45800 0.45765 0.00035 4 4S 1.06909 0.53384 0.53526 -0.00142 5 5S 1.09481 0.55169 0.54311 0.00858 6 6S 0.97227 0.48499 0.48728 -0.00229 7 7S -0.02126 -0.01319 -0.00807 -0.00512 8 7PX -0.03473 -0.03471 -0.00003 -0.03468 9 7PY -0.05519 -0.02893 -0.02626 -0.00268 10 7PZ -0.00006 -0.00003 -0.00003 0.00000 11 8PX 0.67546 0.34702 0.32845 0.01857 12 8PY 0.69249 0.34649 0.34600 0.00050 13 8PZ 0.65600 0.32808 0.32792 0.00016 14 9PX 1.27981 0.63486 0.64494 -0.01008 15 9PY 1.27151 0.63557 0.63594 -0.00037 16 9PZ 1.28903 0.64443 0.64460 -0.00017 17 10PX 0.19905 0.17166 0.02739 0.14427 18 10PY 0.32865 0.16529 0.16335 0.00194 19 10PZ 0.05663 0.02830 0.02833 -0.00003 20 11PX 0.58273 0.58360 -0.00087 0.58447 21 11PY 1.08149 0.54816 0.53333 0.01482 22 11PZ -0.00186 -0.00090 -0.00095 0.00005 23 12PX 0.29769 0.29757 0.00012 0.29745 24 12PY 0.68105 0.33342 0.34763 -0.01421 25 12PZ 0.00026 0.00013 0.00013 -0.00001 26 13D 0 0.00022 0.00001 0.00021 -0.00021 27 13D+1 0.00000 0.00000 0.00000 -0.00000 28 13D-1 0.00000 0.00000 0.00000 -0.00000 29 13D+2 0.00023 0.00021 0.00003 0.00018 30 13D-2 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00078 0.00000 0.00078 -0.00077 32 14D+1 0.00000 0.00000 0.00000 -0.00000 33 14D-1 0.00000 0.00000 0.00000 -0.00000 34 14D+2 0.00104 0.00087 0.00016 0.00071 35 14D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 P 15.000000 Atomic-Atomic Spin Densities. 1 1 P 1.000000 Mulliken charges and spin densities: 1 2 1 P 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 P 0.000000 1.000000 Electronic spatial extent (au): = 31.5809 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= -13.9335 YY= -17.9623 ZZ= -10.5815 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2256 YY= -3.8032 ZZ= 3.5776 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= -24.1447 YYYY= -39.1146 ZZZZ= -14.0052 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -10.5420 XXZZ= -6.3571 YYZZ= -8.8526 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-8.120999921934D+02 KE= 3.407045928393D+02 Symmetry AG KE= 2.477007235640D+02 Symmetry B1G KE= 1.243005060697D-35 Symmetry B2G KE= 1.342147945612D-35 Symmetry B3G KE= 8.512237675798D-36 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.952059998942D+01 Symmetry B2U KE= 3.241904550689D+01 Symmetry B3U KE= 3.106422377896D+01 Symmetry AG SP= 6.272490095228D-15 Symmetry B1G SP= 6.682160224797D-36 Symmetry B2G SP=-7.279846277070D-36 Symmetry B3G SP=-3.986742097144D-37 Symmetry AU SP= 0.000000000000D+00 Symmetry B1U SP=-3.513102429611D-15 Symmetry B2U SP=-4.231483883757D-15 Symmetry B3U SP= 1.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -77.109564 106.088291 2 (A1G)--O -6.599821 15.635773 3 (T1U)--O -4.769219 14.762384 4 (T1U)--O -4.764869 14.802661 5 (T1U)--O -4.748694 14.820950 6 O -0.576454 2.130577 7 O -0.263315 1.481570 8 O -0.222157 1.404701 9 V -0.188201 1.376536 10 V 0.010654 0.315407 11 V 0.044804 0.236850 12 V 0.046443 0.263700 13 V 0.049048 0.250405 14 V 0.284784 1.063757 15 V 0.288444 1.123552 16 (T2G)--V 0.293624 1.122387 17 V 0.297919 1.123736 18 V 0.302064 1.107991 19 (T2G)--V 0.318492 1.121126 20 (T2G)--V 0.323545 1.119776 21 V 0.333475 1.123479 22 V 0.481453 2.396657 23 (T1U)--V 1.498377 5.360275 24 (T1U)--V 1.498918 5.398265 25 (T1U)--V 1.532052 5.373782 26 (T2G)--V 1.804692 4.149860 27 V 1.806491 4.149140 28 (T2G)--V 1.830774 4.152471 29 (T2G)--V 1.837072 4.151121 30 V 1.845044 4.151449 31 (A1G)--V 6.563899 26.290574 32 (T1U)--V 13.763431 44.185519 33 (T1U)--V 13.765410 44.164844 34 (T1U)--V 13.783648 44.152128 35 (A1G)--V 162.657001 420.859849 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -77.104797 106.095865 2 (A1G)--O -6.595356 15.629056 3 (T1U)--O -4.766753 14.758216 4 (T1U)--O -4.749198 14.779993 5 (T1U)--O -4.745956 14.816839 6 O -0.535815 2.121161 7 O -0.210786 1.376556 8 V -0.176600 1.353541 9 V -0.137747 1.255440 10 V 0.013539 0.312702 11 V 0.046464 0.270370 12 V 0.048211 0.256834 13 V 0.051728 0.294244 14 V 0.291284 1.142911 15 V 0.304429 1.127939 16 V 0.309650 1.195769 17 V 0.328015 1.124399 18 (T2G)--V 0.328194 1.120247 19 (T2G)--V 0.340105 1.120260 20 (T2G)--V 0.358724 1.117114 21 V 0.363875 1.118600 22 V 0.495671 2.424808 23 (T1U)--V 1.504691 5.398914 24 (T1U)--V 1.538122 5.378993 25 (T1U)--V 1.539003 5.412561 26 V 1.821169 4.150050 27 (T2G)--V 1.828411 4.151988 28 (T2G)--V 1.831579 4.152001 29 (T2G)--V 1.859480 4.155133 30 V 1.861091 4.153940 31 (A1G)--V 6.573933 26.277786 32 (T1U)--V 13.767036 44.186005 33 (T1U)--V 13.786477 44.171950 34 (T1U)--V 13.787443 44.152795 35 (A1G)--V 162.661449 420.856565 Total kinetic energy from orbitals= 3.407045928393D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 P(31) -0.02926 -53.00089 -18.91204 -17.67919 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 3.157324 -1.534565 -1.622758 -------------------------------------------------------- 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 -1.6228 -350.814 -125.179 -117.019 0.0000 0.0000 1.0000 1 P(31) Bbb -1.5346 -331.748 -118.376 -110.659 -0.0000 1.0000 0.0000 Bcc 3.1573 682.562 243.555 227.678 1.0000 0.0000 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: P (doublet) Storage needed: 4025 in NPA, 6477 in NBO ( 104857591 available) GSVD: LWork= -335 too small for GESVD, short by 3221 words or 3221 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 2 P 1 S Cor( 2S) 2.00000 3 P 1 S Val( 3S) 1.99770 4 P 1 S Ryd( 4S) 0.00003 5 P 1 S Ryd( 6S) 0.00000 6 P 1 S Ryd( 5S) 0.00000 7 P 1 S Ryd( 7S) 0.00000 8 P 1 px Cor( 2p) 2.00000 9 P 1 px Val( 3p) 0.99894 10 P 1 px Ryd( 4p) 0.00106 11 P 1 px Ryd( 5p) 0.00000 12 P 1 px Ryd( 6p) 0.00000 13 P 1 px Ryd( 7p) 0.00000 14 P 1 py Cor( 2p) 2.00000 15 P 1 py Val( 3p) 1.99934 16 P 1 py Ryd( 4p) 0.00066 17 P 1 py Ryd( 5p) 0.00000 18 P 1 py Ryd( 6p) 0.00000 19 P 1 py Ryd( 7p) 0.00000 20 P 1 pz Cor( 2p) 2.00000 21 P 1 pz Ryd( 5p) 0.00000 22 P 1 pz Ryd( 4p) 0.00000 23 P 1 pz Val( 3p) 0.00000 24 P 1 pz Ryd( 6p) 0.00000 25 P 1 pz Ryd( 7p) 0.00000 26 P 1 dxy Ryd( 3d) 0.00000 27 P 1 dxy Ryd( 4d) 0.00000 28 P 1 dxz Ryd( 3d) 0.00000 29 P 1 dxz Ryd( 4d) 0.00000 30 P 1 dyz Ryd( 3d) 0.00000 31 P 1 dyz Ryd( 4d) 0.00000 32 P 1 dx2y2 Ryd( 3d) 0.00127 33 P 1 dx2y2 Ryd( 4d) 0.00000 34 P 1 dz2 Ryd( 3d) 0.00100 35 P 1 dz2 Ryd( 4d) 0.00000 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 -0.00000 9.99999 4.99599 0.00402 15.00000 ======================================================================= * Total * -0.00000 9.99999 4.99599 0.00402 15.00000 Natural Population -------------------------------------------------------- Core 9.99999 ( 99.9999% of 10) Valence 4.99599 ( 99.9197% of 5) Natural Minimal Basis 14.99598 ( 99.9732% of 15) Natural Rydberg Basis 0.00402 ( 0.0268% of 15) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 2.00)3p( 3.00) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 1.00000 -77.10881 2 P 1 S Cor( 2S) 1.00000 -6.59774 3 P 1 S Val( 3S) 0.99889 -0.57825 4 P 1 S Ryd( 4S) 0.00002 0.26574 5 P 1 S Ryd( 7S) 0.00000 103.22837 6 P 1 S Ryd( 5S) 0.00000 6.23912 7 P 1 S Ryd( 6S) 0.00000 59.98004 8 P 1 px Cor( 2p) 1.00000 -4.76487 9 P 1 px Val( 3p) 0.99894 -0.26291 10 P 1 px Ryd( 4p) 0.00106 0.12198 11 P 1 px Ryd( 6p) 0.00000 3.46393 12 P 1 px Ryd( 7p) 0.00000 10.55465 13 P 1 px Ryd( 5p) 0.00000 1.45240 14 P 1 py Cor( 2p) 1.00000 -4.74868 15 P 1 py Val( 3p) 0.99993 -0.22214 16 P 1 py Ryd( 4p) 0.00007 0.13620 17 P 1 py Ryd( 6p) 0.00000 3.49173 18 P 1 py Ryd( 7p) 0.00000 10.57872 19 P 1 py Ryd( 5p) 0.00000 1.46013 20 P 1 pz Cor( 2p) 1.00000 -4.76921 21 P 1 pz Ryd( 3p) 0.00000 -0.18807 22 P 1 pz Ryd( 4p) 0.00000 0.12711 23 P 1 pz Val( 6p) 0.00000 3.46524 24 P 1 pz Ryd( 7p) 0.00000 10.55362 25 P 1 pz Ryd( 5p) 0.00000 1.45114 26 P 1 dxy Ryd( 3d) 0.00000 0.33858 27 P 1 dxy Ryd( 4d) 0.00000 1.81698 28 P 1 dxz Ryd( 3d) 0.00000 0.31334 29 P 1 dxz Ryd( 4d) 0.00000 1.78498 30 P 1 dyz Ryd( 3d) 0.00000 0.34379 31 P 1 dyz Ryd( 4d) 0.00000 1.81053 32 P 1 dx2y2 Ryd( 3d) 0.00108 0.33851 33 P 1 dx2y2 Ryd( 4d) 0.00000 1.81702 34 P 1 dz2 Ryd( 3d) 0.00001 0.33168 35 P 1 dz2 Ryd( 4d) 0.00000 1.79442 WARNING: Population inversion found on atom P 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 -0.50000 5.00000 2.99777 0.00223 8.00000 ======================================================================= * Total * -0.50000 5.00000 2.99777 0.00223 8.00000 Natural Population -------------------------------------------------------- Core 5.00000 ( 99.9999% of 5) Valence 2.99777 ( 99.9257% of 3) Natural Minimal Basis 7.99777 ( 99.9721% of 8) Natural Rydberg Basis 0.00223 ( 0.0279% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.00)3p( 2.00) 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 8.00000 0.00000 5 0 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.00000 (100.000% of 5) Valence Lewis 3.00000 (100.000% of 3) ================== ============================ Total Lewis 8.00000 (100.000% of 8) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 8) Rydberg non-Lewis 0.00000 ( 0.000% of 8) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1) P 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 2. (1.00000) CR ( 2) P 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 3. (1.00000) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 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 4. (1.00000) CR ( 4) P 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 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 5. (1.00000) CR ( 5) P 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 6. (1.00000) LP ( 1) P 1 s( 99.89%)p 0.00( 0.00%)d 0.00( 0.11%) 0.0000 0.0000 0.9994 -0.0041 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0329 -0.0002 0.0030 0.0009 7. (1.00000) LP ( 2) P 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 0.9995 -0.0325 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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) LP ( 3) P 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 1.0000 0.0082 -0.0001 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 9. (0.00000) LP*( 4) P 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 1) P 1 s(100.00%) 11. (0.00000) RY*( 2) P 1 s(100.00%) 12. (0.00000) RY*( 3) P 1 s(100.00%) 13. (0.00000) RY*( 4) P 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 5) P 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 6) P 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 7) P 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*( 8) P 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 9) P 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*(10) P 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(11) P 1 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*(12) P 1 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*(13) P 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*(14) P 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*(15) P 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*(16) P 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*(17) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(18) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*(19) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(20) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*(21) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(22) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*(23) P 1 s( 0.11%)p 0.00( 0.00%)d99.99( 99.89%) 33. (0.00000) RY*(24) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(25) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(26) P 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 ======================================================================================== 7. LP ( 2) P 1 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) P 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 (P) 1. CR ( 1) P 1 1.00000 -77.10881 2. CR ( 2) P 1 1.00000 -6.59774 3. CR ( 3) P 1 1.00000 -4.76487 4. CR ( 4) P 1 1.00000 -4.74868 5. CR ( 5) P 1 1.00000 -4.76921 6. LP ( 1) P 1 1.00000 -0.57927 7. LP ( 2) P 1 1.00000 -0.26332 8. LP ( 3) P 1 1.00000 -0.22216 9. LP*( 4) P 1 0.00000 0.26575 10. RY*( 1) P 1 0.00000 103.22837 11. RY*( 2) P 1 0.00000 6.23912 12. RY*( 3) P 1 0.00000 59.98004 13. RY*( 4) P 1 0.00000 0.12239 14. RY*( 5) P 1 0.00000 3.46393 15. RY*( 6) P 1 0.00000 10.55465 16. RY*( 7) P 1 0.00000 1.45240 17. RY*( 8) P 1 0.00000 0.13622 18. RY*( 9) P 1 0.00000 3.49173 19. RY*( 10) P 1 0.00000 10.57872 20. RY*( 11) P 1 0.00000 1.46013 21. RY*( 12) P 1 0.00000 -0.18807 22. RY*( 13) P 1 0.00000 0.12711 23. RY*( 14) P 1 0.00000 3.46524 24. RY*( 15) P 1 0.00000 10.55362 25. RY*( 16) P 1 0.00000 1.45114 26. RY*( 17) P 1 0.00000 0.33858 27. RY*( 18) P 1 0.00000 1.81698 28. RY*( 19) P 1 0.00000 0.31334 29. RY*( 20) P 1 0.00000 1.78498 30. RY*( 21) P 1 0.00000 0.34379 31. RY*( 22) P 1 0.00000 1.81053 32. RY*( 23) P 1 0.00000 0.33950 33. RY*( 24) P 1 0.00000 1.81702 34. RY*( 25) P 1 0.00000 0.33169 35. RY*( 26) P 1 0.00000 1.79443 ------------------------------- Total Lewis 8.00000 ( 99.9999%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0001%) ------------------------------- Total unit 1 8.00000 (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 P 1 S Cor( 1S) 1.00000 -77.10406 2 P 1 S Cor( 2S) 1.00000 -6.59335 3 P 1 S Val( 3S) 0.99881 -0.53747 4 P 1 S Ryd( 4S) 0.00002 0.27385 5 P 1 S Ryd( 7S) 0.00000 103.23521 6 P 1 S Ryd( 5S) 0.00000 6.24805 7 P 1 S Ryd( 6S) 0.00000 59.98781 8 P 1 px Cor( 2p) 1.00000 -4.74919 9 P 1 px Val( 3p) 0.00000 -0.13584 10 P 1 px Ryd( 4p) 0.00000 0.14434 11 P 1 px Ryd( 6p) 0.00000 3.49854 12 P 1 px Ryd( 7p) 0.00000 10.58347 13 P 1 px Ryd( 5p) 0.00000 1.45859 14 P 1 py Cor( 2p) 1.00000 -4.74594 15 P 1 py Val( 3p) 0.99941 -0.21059 16 P 1 py Ryd( 4p) 0.00059 0.13832 17 P 1 py Ryd( 6p) 0.00000 3.49665 18 P 1 py Ryd( 7p) 0.00000 10.58375 19 P 1 py Ryd( 5p) 0.00000 1.45927 20 P 1 pz Cor( 2p) 1.00000 -4.76674 21 P 1 pz Ryd( 3p) 0.00000 -0.17628 22 P 1 pz Ryd( 4p) 0.00000 0.12972 23 P 1 pz Val( 6p) 0.00000 3.46985 24 P 1 pz Ryd( 7p) 0.00000 10.55846 25 P 1 pz Ryd( 5p) 0.00000 1.45112 26 P 1 dxy Ryd( 3d) 0.00000 0.37949 27 P 1 dxy Ryd( 4d) 0.00000 1.83872 28 P 1 dxz Ryd( 3d) 0.00000 0.35999 29 P 1 dxz Ryd( 4d) 0.00000 1.80853 30 P 1 dyz Ryd( 3d) 0.00000 0.34828 31 P 1 dyz Ryd( 4d) 0.00000 1.81149 32 P 1 dx2y2 Ryd( 3d) 0.00019 0.38370 33 P 1 dx2y2 Ryd( 4d) 0.00000 1.84039 34 P 1 dz2 Ryd( 3d) 0.00099 0.34727 35 P 1 dz2 Ryd( 4d) 0.00000 1.80137 WARNING: Population inversion found on atom P 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.50000 4.99999 1.99822 0.00179 7.00000 ======================================================================= * Total * 0.50000 4.99999 1.99822 0.00179 7.00000 Natural Population -------------------------------------------------------- Core 4.99999 ( 99.9999% of 5) Valence 1.99822 ( 99.9109% of 2) Natural Minimal Basis 6.99821 ( 99.9745% of 7) Natural Rydberg Basis 0.00179 ( 0.0255% of 7) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.00)3p( 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 6.99999 0.00001 5 0 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.99999 (100.000% of 5) Valence Lewis 2.00000 (100.000% of 2) ================== ============================ Total Lewis 6.99999 (100.000% of 7) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 7) Rydberg non-Lewis 0.00001 ( 0.000% of 7) ================== ============================ Total non-Lewis 0.00001 ( 0.000% of 7) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1) P 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 2. (1.00000) CR ( 2) P 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 3. (1.00000) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 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 4. (1.00000) CR ( 4) P 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 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 5. (1.00000) CR ( 5) P 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 6. (1.00000) LP ( 1) P 1 s( 99.88%)p 0.00( 0.00%)d 0.00( 0.12%) 0.0000 0.0000 0.9994 0.0041 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0137 0.0010 0.0314 0.0006 7. (1.00000) LP ( 2) P 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 0.9997 0.0243 0.0001 -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 8. (0.00000) LP*( 3) P 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 9. (0.00000) LP*( 4) P 1 s(100.00%) 10. (0.00000) RY*( 1) P 1 s(100.00%) 11. (0.00000) RY*( 2) P 1 s(100.00%) 12. (0.00000) RY*( 3) P 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 4) P 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 5) P 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 6) P 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 7) P 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*( 8) P 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 9) P 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*(10) P 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(11) P 1 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*(12) P 1 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*(13) P 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*(14) P 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*(15) P 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*(16) P 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*(17) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(18) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*(19) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(20) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*(21) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(22) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*(23) P 1 s( 0.02%)p 0.00( 0.00%)d99.99( 99.98%) 33. (0.00000) RY*(24) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(25) P 1 s( 0.10%)p 0.00( 0.00%)d99.99( 99.90%) 35. (0.00000) RY*(26) P 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 ======================================================================================== 7. LP ( 2) P 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 (P) 1. CR ( 1) P 1 1.00000 -77.10406 2. CR ( 2) P 1 1.00000 -6.59335 3. CR ( 3) P 1 1.00000 -4.74919 4. CR ( 4) P 1 1.00000 -4.74594 5. CR ( 5) P 1 1.00000 -4.76674 6. LP ( 1) P 1 1.00000 -0.53854 7. LP ( 2) P 1 1.00000 -0.21079 8. LP*( 3) P 1 0.00000 0.27386 9. LP*( 4) P 1 0.00000 103.23521 10. RY*( 1) P 1 0.00000 6.24805 11. RY*( 2) P 1 0.00000 59.98781 12. RY*( 3) P 1 0.00000 -0.13584 13. RY*( 4) P 1 0.00000 0.14434 14. RY*( 5) P 1 0.00000 3.49854 15. RY*( 6) P 1 0.00000 10.58347 16. RY*( 7) P 1 0.00000 1.45859 17. RY*( 8) P 1 0.00000 0.13852 18. RY*( 9) P 1 0.00000 3.49665 19. RY*( 10) P 1 0.00000 10.58375 20. RY*( 11) P 1 0.00000 1.45927 21. RY*( 12) P 1 0.00000 -0.17628 22. RY*( 13) P 1 0.00000 0.12972 23. RY*( 14) P 1 0.00000 3.46985 24. RY*( 15) P 1 0.00000 10.55846 25. RY*( 16) P 1 0.00000 1.45112 26. RY*( 17) P 1 0.00000 0.37949 27. RY*( 18) P 1 0.00000 1.83872 28. RY*( 19) P 1 0.00000 0.35999 29. RY*( 20) P 1 0.00000 1.80853 30. RY*( 21) P 1 0.00000 0.34828 31. RY*( 22) P 1 0.00000 1.81149 32. RY*( 23) P 1 0.00000 0.38388 33. RY*( 24) P 1 0.00000 1.84039 34. RY*( 25) P 1 0.00000 0.34816 35. RY*( 26) P 1 0.00000 1.80138 ------------------------------- Total Lewis 6.99999 ( 99.9999%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00001 ( 0.0001%) ------------------------------- Total unit 1 7.00000 (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)\P1(2)\BESSELMAN\18-Mar-20 23\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connec tivity\\P (doublet)\\0,2\P\\Version=ES64L-G16RevC.01\HF=-341.2201677\S 2=0.753302\S2-1=0.\S2A=0.750002\RMSD=7.545e-10\Dipole=0.,0.,0.\Quadrup ole=2.6598667,-2.8275726,0.1677059,0.,0.,0.\PG=OH [O(P1)]\\@ The archive entry for this job was punched. MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 0 minutes 1.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 1.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 18 15:57:40 2023.