Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33237/Gau-1480727.inp" -scrdir="/scratch/webmo-1704971/33237/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1480728. 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; ----------- O (triplet) ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 O Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry O(3) Framework group OH[O(O)] 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 8 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 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** There are 11 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 4 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 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 4 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 27 basis functions, 42 primitive gaussians, 29 cartesian basis functions 5 alpha electrons 3 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= 27 RedAO= T EigKep= 7.57D-02 NBF= 9 2 2 2 0 4 4 4 NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4 ExpMin= 8.45D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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) Virtual (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) Virtual (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=939650. 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. Integral accuracy reduced to 1.0D-05 until final 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. 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) = -75.0900576962 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0022 = 0.0000 = 0.0000 = 1.0000 = 2.0037 S= 1.0012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0037, after 2.0000 SCF density gives NOpUse= 8 NOpAll= 48. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (?A) (?B) (?B) (?B) Virtual (A1G) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (T2G) (?A) (T2G) (T2G) (?A) (T1U) (T1U) (T1U) (T2G) (?A) (T2G) (T2G) (?A) (A1G) Beta Orbitals: Occupied (A1G) (?A) (?B) Virtual (?B) (?B) (A1G) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (T2G) (T2G) (?A) (?A) (T2G) (T1U) (T1U) (T1U) (T2G) (T2G) (EG) (EG) (T2G) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -19.27824 -1.02514 -0.46637 -0.46637 -0.39155 Alpha virt. eigenvalues -- 0.08064 0.14013 0.14013 0.14715 0.92387 Alpha virt. eigenvalues -- 0.92387 0.96265 1.14903 1.35840 1.35840 Alpha virt. eigenvalues -- 1.39946 1.39946 1.41431 4.76121 4.76121 Alpha virt. eigenvalues -- 4.82673 6.48970 6.48970 6.55266 6.55266 Alpha virt. eigenvalues -- 6.57360 49.57090 Beta occ. eigenvalues -- -19.22640 -0.86659 -0.33945 Beta virt. eigenvalues -- -0.19047 -0.19047 0.09420 0.15149 0.16602 Beta virt. eigenvalues -- 0.16602 0.98525 1.01138 1.01138 1.21898 Beta virt. eigenvalues -- 1.45798 1.45798 1.46262 1.47075 1.47075 Beta virt. eigenvalues -- 4.86984 4.90001 4.90001 6.66428 6.66428 Beta virt. eigenvalues -- 6.67362 6.70553 6.70553 49.62347 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O O O O O Eigenvalues -- -19.27824 -1.02514 -0.46637 -0.46637 -0.39155 1 1 O 1S 0.55062 -0.13300 0.00000 0.00000 0.00000 2 2S 0.47029 -0.21521 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.33150 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.32396 5 2PZ 0.00000 0.00000 0.00000 0.33150 0.00000 6 3S 0.01325 0.65860 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.48636 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.46794 9 3PZ 0.00000 0.00000 0.00000 0.48636 0.00000 10 4S -0.00623 0.47131 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.37973 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.39321 13 4PZ 0.00000 0.00000 0.00000 0.37973 0.00000 14 5S 0.00234 -0.00824 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.03797 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.06431 17 5PZ 0.00000 0.00000 0.00000 0.03797 0.00000 18 6D 0 0.00031 0.00334 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00053 0.00578 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00007 0.00760 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00013 0.01317 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--V V V V V Eigenvalues -- 0.08064 0.14013 0.14013 0.14715 0.92387 1 1 O 1S 0.04001 0.00000 0.00000 0.00000 0.00000 2 2S 0.06441 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.12312 0.00000 0.00000 -0.26171 4 2PY 0.00000 0.00000 0.00000 -0.12902 0.00000 5 2PZ 0.00000 0.00000 -0.12312 0.00000 0.00000 6 3S -0.17736 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 -0.13235 0.00000 0.00000 -0.79424 8 3PY 0.00000 0.00000 0.00000 -0.13293 0.00000 9 3PZ 0.00000 0.00000 -0.13235 0.00000 0.00000 10 4S -0.88572 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.40716 0.00000 0.00000 1.66311 12 4PY 0.00000 0.00000 0.00000 -0.45077 0.00000 13 4PZ 0.00000 0.00000 -0.40716 0.00000 0.00000 14 5S 1.54379 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 1.21343 0.00000 0.00000 -0.83408 16 5PY 0.00000 0.00000 0.00000 1.22714 0.00000 17 5PZ 0.00000 0.00000 1.21343 0.00000 0.00000 18 6D 0 -0.00135 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00235 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00030 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00052 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V (T2G)--V V Eigenvalues -- 0.92387 0.96265 1.14903 1.35840 1.35840 1 1 O 1S 0.00000 0.00000 0.12224 0.00000 0.00000 2 2S 0.00000 0.00000 0.24150 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.26486 0.00000 0.00000 0.00000 5 2PZ -0.26171 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -1.78249 0.00000 -0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.80990 0.00000 0.00000 0.00000 9 3PZ -0.79424 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 2.52429 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 1.65190 0.00000 0.00000 0.00000 13 4PZ 1.66311 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 -1.15844 0.00000 -0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 -0.81329 0.00000 0.00000 0.00000 17 5PZ -0.83408 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 -0.00401 0.00000 0.01219 19 6D+1 0.00000 0.00000 0.00000 0.01408 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 -0.00694 0.00000 -0.00704 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.01891 0.00000 0.86037 24 7D+1 0.00000 0.00000 0.00000 0.99347 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.03276 0.00000 -0.49674 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (T2G)--V (T2G)--V V (T1U)--V (T1U)--V Eigenvalues -- 1.39946 1.39946 1.41431 4.76121 4.76121 1 1 O 1S 0.00000 0.00000 -0.00154 0.00000 0.00000 2 2S 0.00000 0.00000 -0.00444 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -1.26852 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -1.26852 6 3S 0.00000 0.00000 0.04842 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 1.52712 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 1.52712 10 4S 0.00000 0.00000 -0.09643 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.86470 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.86470 14 5S 0.00000 0.00000 0.04256 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.31760 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.31760 18 6D 0 0.00000 0.00000 0.00542 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.01155 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00939 0.00000 0.00000 22 6D-2 0.01155 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.49712 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.99466 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.86104 0.00000 0.00000 27 7D-2 0.99466 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (T1U)--V (T2G)--V V (T2G)--V (T2G)--V Eigenvalues -- 4.82673 6.48970 6.48970 6.55266 6.55266 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -1.26923 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.52460 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.85850 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.31462 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.97410 0.00000 0.00000 19 6D+1 0.00000 1.12480 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 1.12483 0.00000 21 6D+2 0.00000 0.00000 -0.56240 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 1.12483 23 7D 0 0.00000 0.00000 -0.45693 0.00000 0.00000 24 7D+1 0.00000 -0.52762 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 -0.52538 0.00000 26 7D+2 0.00000 0.00000 0.26381 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 -0.52538 26 27 V (A1G)--V Eigenvalues -- 6.57360 49.57090 1 1 O 1S 0.00188 -2.24601 2 2S 0.00252 2.33025 3 2PX 0.00000 0.00000 4 2PY 0.00000 0.00000 5 2PZ 0.00000 0.00000 6 3S -0.01747 -0.24966 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 9 3PZ 0.00000 0.00000 10 4S 0.01394 0.22985 11 4PX 0.00000 0.00000 12 4PY 0.00000 0.00000 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4PY 0.00000 0.00000 0.40715 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.41891 14 5S 0.00175 0.01086 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.16594 0.00000 16 5PY 0.00000 0.00000 0.09167 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.16594 18 6D 0 -0.00027 -0.00239 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00047 -0.00414 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00002 -0.00324 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00003 -0.00562 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--V V V V V Eigenvalues -- 0.09420 0.15149 0.16602 0.16602 0.98525 1 1 O 1S 0.04110 0.00000 0.00000 0.00000 0.00000 2 2S 0.06490 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.15252 0.00000 0.00000 4 2PY 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5PX 0.01001 0.00000 0.00000 0.00000 0.00144 16 5PY 0.00000 0.04347 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.01001 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 5PY 0.01254 17 5PZ 0.00000 0.00144 18 6D 0 0.00000 0.00000 0.00002 19 6D+1 0.00000 0.00000 -0.00000 0.00000 20 6D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00002 -0.00000 -0.00000 24 7D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6D+2 0.00005 22 6D-2 -0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00007 24 7D+1 -0.00000 0.00000 -0.00000 -0.00000 25 7D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 26 7D+2 0.00005 -0.00000 -0.00000 -0.00000 0.00000 27 7D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 26 27 26 7D+2 0.00021 27 7D-2 -0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.08444 0.54168 0.54276 -0.00109 2 2S 0.90920 0.45491 0.45429 0.00063 3 2PX 0.23410 0.23410 0.00000 0.23410 4 2PY 0.43544 0.22402 0.21141 0.01261 5 2PZ 0.23410 0.23410 0.00000 0.23410 6 3S 1.11839 0.58306 0.53533 0.04772 7 3PX 0.45496 0.45496 0.00000 0.45496 8 3PY 0.84564 0.43377 0.41187 0.02191 9 3PZ 0.45496 0.45496 0.00000 0.45496 10 4S 0.88528 0.42491 0.46038 -0.03547 11 4PX 0.29447 0.29447 0.00000 0.29447 12 4PY 0.64347 0.31230 0.33117 -0.01886 13 4PZ 0.29447 0.29447 0.00000 0.29447 14 5S 0.00223 -0.00492 0.00715 -0.01207 15 5PX 0.01647 0.01647 0.00000 0.01647 16 5PY 0.07545 0.02990 0.04555 -0.01565 17 5PZ 0.01647 0.01647 0.00000 0.01647 18 6D 0 0.00003 0.00002 0.00001 0.00001 19 6D+1 0.00000 0.00000 -0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00010 0.00007 0.00003 0.00004 22 6D-2 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00008 0.00007 0.00001 0.00006 24 7D+1 -0.00000 -0.00000 0.00000 -0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00025 0.00021 0.00004 0.00017 27 7D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 O 8.000000 Atomic-Atomic Spin Densities. 1 1 O 2.000000 Mulliken charges and spin densities: 1 2 1 O 0.000000 2.000000 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O 0.000000 2.000000 Electronic spatial extent (au): = 11.5894 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= -4.7545 YY= -6.0792 ZZ= -4.7545 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4416 YY= -0.8831 ZZ= 0.4416 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= -3.4018 YYYY= -5.5443 ZZZZ= -3.4018 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -1.4910 XXZZ= -1.1339 YYZZ= -1.4910 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-1.781256461116D+02 KE= 7.492205295040D+01 Symmetry AG KE= 6.461247353719D+01 Symmetry B1G KE= 9.414136263604D-36 Symmetry B2G KE= 6.694419029819D-53 Symmetry B3G KE= 9.414136263604D-36 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.667681295314D+00 Symmetry B2U KE= 4.974216822579D+00 Symmetry B3U KE= 2.667681295314D+00 Symmetry AG SP=-8.424151657383D-16 Symmetry B1G SP= 1.549491230991D-36 Symmetry B2G SP=-3.581627218700D-53 Symmetry B3G SP= 1.549491230991D-36 Symmetry AU SP= 0.000000000000D+00 Symmetry B1U SP= 1.000000000000D+00 Symmetry B2U SP=-1.455577839291D-15 Symmetry B3U SP= 1.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -19.278236 29.099282 2 O -1.025137 3.277519 3 O -0.466374 2.667681 4 O -0.466374 2.667681 5 O -0.391548 2.553715 6 (A1G)--V 0.080645 0.515969 7 V 0.140128 0.507957 8 V 0.140128 0.507957 9 V 0.147146 0.541454 10 V 0.923870 2.557989 11 V 0.923870 2.557989 12 V 0.962648 2.624572 13 V 1.149031 4.254632 14 (T2G)--V 1.358405 2.279727 15 V 1.358405 2.279727 16 (T2G)--V 1.399459 2.276176 17 (T2G)--V 1.399459 2.276176 18 V 1.414310 2.273999 19 (T1U)--V 4.761213 11.647927 20 (T1U)--V 4.761213 11.647927 21 (T1U)--V 4.826725 11.661813 22 (T2G)--V 6.489698 10.105262 23 V 6.489698 10.105262 24 (T2G)--V 6.552661 10.108813 25 (T2G)--V 6.552661 10.108813 26 V 6.573602 10.109655 27 (A1G)--V 49.570896 123.794513 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -19.226401 29.183021 2 O -0.866594 3.052653 3 O -0.339449 2.420502 4 V -0.190468 2.112832 5 V -0.190468 2.112832 6 (A1G)--V 0.094197 0.534764 7 V 0.151487 0.586188 8 V 0.166018 0.710936 9 V 0.166018 0.710936 10 V 0.985253 2.689482 11 V 1.011381 2.809626 12 V 1.011381 2.809626 13 V 1.218977 4.417858 14 (T2G)--V 1.457985 2.267275 15 (T2G)--V 1.457985 2.267275 16 V 1.462622 2.269346 17 V 1.470747 2.263257 18 (T2G)--V 1.470747 2.263257 19 (T1U)--V 4.869843 11.685381 20 (T1U)--V 4.900006 11.748161 21 (T1U)--V 4.900006 11.748161 22 (T2G)--V 6.664280 10.117714 23 (T2G)--V 6.664280 10.117714 24 (EG)--V 6.673619 10.117657 25 (EG)--V 6.705533 10.121732 26 (T2G)--V 6.705533 10.121732 27 (A1G)--V 49.623470 123.750270 Total kinetic energy from orbitals= 7.492205295040D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.04561 -13.82493 -4.93308 -4.61150 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 2.014093 -4.028187 2.014093 -------------------------------------------------------- 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 -4.0282 291.477 104.006 97.226 -0.0000 1.0000 0.0000 1 O(17) Bbb 2.0141 -145.738 -52.003 -48.613 1.0000 0.0000 0.0000 Bcc 2.0141 -145.738 -52.003 -48.613 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: O (triplet) Storage needed: 2415 in NPA, 3917 in NBO ( 104857591 available) GSVD: LWork= -415 too small for GESVD, short by 2505 words or 2505 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 O 1 S Cor( 1S) 2.00000 2 O 1 S Val( 2S) 1.99884 3 O 1 S Ryd( 3S) 0.00070 4 O 1 S Ryd( 4S) 0.00000 5 O 1 S Ryd( 5S) 0.00000 6 O 1 px Val( 2p) 0.99922 7 O 1 px Ryd( 3p) 0.00078 8 O 1 px Ryd( 4p) 0.00000 9 O 1 px Ryd( 5p) 0.00000 10 O 1 py Val( 2p) 1.99768 11 O 1 py Ryd( 3p) 0.00232 12 O 1 py Ryd( 4p) 0.00000 13 O 1 py Ryd( 5p) 0.00000 14 O 1 pz Val( 2p) 0.99922 15 O 1 pz Ryd( 3p) 0.00078 16 O 1 pz Ryd( 4p) 0.00000 17 O 1 pz Ryd( 5p) 0.00000 18 O 1 dxy Ryd( 3d) 0.00000 19 O 1 dxy Ryd( 4d) 0.00000 20 O 1 dxz Ryd( 4d) 0.00000 21 O 1 dxz Ryd( 3d) 0.00000 22 O 1 dyz Ryd( 3d) 0.00000 23 O 1 dyz Ryd( 4d) 0.00000 24 O 1 dx2y2 Ryd( 3d) 0.00035 25 O 1 dx2y2 Ryd( 4d) 0.00000 26 O 1 dz2 Ryd( 3d) 0.00012 27 O 1 dz2 Ryd( 4d) 0.00000 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.00000 2.00000 5.99495 0.00505 8.00000 ======================================================================= * Total * 0.00000 2.00000 5.99495 0.00505 8.00000 Natural Population -------------------------------------------------------- Core 2.00000 (100.0000% of 2) Valence 5.99495 ( 99.9159% of 6) Natural Minimal Basis 7.99495 ( 99.9369% of 8) Natural Rydberg Basis 0.00505 ( 0.0631% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 2.00)2p( 4.00) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.00000 -19.26616 2 O 1 S Val( 2S) 0.99928 -1.03561 3 O 1 S Ryd( 3S) 0.00035 0.48298 4 O 1 S Ryd( 4S) 0.00000 18.62253 5 O 1 S Ryd( 5S) 0.00000 31.69519 6 O 1 px Val( 2p) 0.99922 -0.46578 7 O 1 px Ryd( 3p) 0.00078 0.29463 8 O 1 px Ryd( 5p) 0.00000 3.72130 9 O 1 px Ryd( 4p) 0.00000 1.80869 10 O 1 py Val( 2p) 0.99993 -0.39150 11 O 1 py Ryd( 3p) 0.00007 0.32073 12 O 1 py Ryd( 5p) 0.00000 3.78596 13 O 1 py Ryd( 4p) 0.00000 1.82978 14 O 1 pz Val( 2p) 0.99922 -0.46578 15 O 1 pz Ryd( 3p) 0.00078 0.29463 16 O 1 pz Ryd( 5p) 0.00000 3.72130 17 O 1 pz Ryd( 4p) 0.00000 1.80869 18 O 1 dxy Ryd( 3d) 0.00000 1.95028 19 O 1 dxy Ryd( 4d) 0.00000 6.00184 20 O 1 dxz Ryd( 3d) 0.00000 1.89977 21 O 1 dxz Ryd( 4d) 0.00000 5.94834 22 O 1 dyz Ryd( 3d) 0.00000 1.95028 23 O 1 dyz Ryd( 4d) 0.00000 6.00184 24 O 1 dx2y2 Ryd( 3d) 0.00028 1.95022 25 O 1 dx2y2 Ryd( 4d) 0.00000 6.00144 26 O 1 dz2 Ryd( 3d) 0.00009 1.91658 27 O 1 dz2 Ryd( 4d) 0.00000 5.96604 WARNING: Population inversion found on atom O 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -1.00000 1.00000 3.99764 0.00236 5.00000 ======================================================================= * Total * -1.00000 1.00000 3.99764 0.00236 5.00000 Natural Population -------------------------------------------------------- Core 1.00000 (100.0000% of 1) Valence 3.99764 ( 99.9411% of 4) Natural Minimal Basis 4.99764 ( 99.9529% of 5) Natural Rydberg Basis 0.00236 ( 0.0471% of 5) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.00)2p( 3.00) 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 5.00000 0.00000 1 0 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.00000 (100.000% of 1) Valence Lewis 4.00000 (100.000% of 4) ================== ============================ Total Lewis 5.00000 (100.000% of 5) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 5) Rydberg non-Lewis 0.00000 ( 0.000% of 5) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 5) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1) O 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 2. (1.00000) LP ( 1) O 1 s( 99.96%)p 0.00( 0.00%)d 0.00( 0.04%) -0.0000 0.9996 -0.0186 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 -0.0005 0.0096 -0.0003 3. (1.00000) LP ( 2) O 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0280 -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 4. (1.00000) LP ( 3) O 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 0.0086 0.0005 0.0000 0.0000 0.0000 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) LP ( 4) O 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 0.9996 -0.0280 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.00000) RY*( 1) O 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) O 1 s(100.00%) 8. (0.00000) RY*( 3) O 1 s(100.00%) 9. (0.00000) RY*( 4) O 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) O 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) O 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) O 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) O 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*(11) O 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) O 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(16) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(17) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(18) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(19) O 1 s( 0.03%)p 0.00( 0.00%)d99.99( 99.97%) 25. (0.00000) RY*(20) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(21) O 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 27. (0.00000) RY*(22) O 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 ======================================================================================== 3. LP ( 2) O 1 -- -- 90.0 0.0 -- -- -- -- 4. LP ( 3) O 1 -- -- 90.0 90.0 -- -- -- -- 5. LP ( 4) O 1 -- -- 0.0 0.0 -- -- -- -- 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 (O) 1. CR ( 1) O 1 1.00000 -19.26616 2. LP ( 1) O 1 1.00000 -1.03720 3. LP ( 2) O 1 1.00000 -0.46637 4. LP ( 3) O 1 1.00000 -0.39155 5. LP ( 4) O 1 1.00000 -0.46637 6. RY*( 1) O 1 0.00000 0.48350 7. RY*( 2) O 1 0.00000 18.62253 8. RY*( 3) O 1 0.00000 31.69519 9. RY*( 4) O 1 0.00000 0.29523 10. RY*( 5) O 1 0.00000 3.72130 11. RY*( 6) O 1 0.00000 1.80869 12. RY*( 7) O 1 0.00000 0.32078 13. RY*( 8) O 1 0.00000 3.78596 14. RY*( 9) O 1 0.00000 1.82978 15. RY*( 10) O 1 0.00000 0.29523 16. RY*( 11) O 1 0.00000 3.72130 17. RY*( 12) O 1 0.00000 1.80869 18. RY*( 13) O 1 0.00000 1.95028 19. RY*( 14) O 1 0.00000 6.00184 20. RY*( 15) O 1 0.00000 1.89977 21. RY*( 16) O 1 0.00000 5.94834 22. RY*( 17) O 1 0.00000 1.95028 23. RY*( 18) O 1 0.00000 6.00184 24. RY*( 19) O 1 0.00000 1.95104 25. RY*( 20) O 1 0.00000 6.00142 26. RY*( 21) O 1 0.00000 1.91686 27. RY*( 22) O 1 0.00000 5.96603 ------------------------------- Total Lewis 5.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 5.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.00000 -19.21583 2 O 1 S Val( 2S) 0.99956 -0.87635 3 O 1 S Ryd( 3S) 0.00035 0.54125 4 O 1 S Ryd( 4S) 0.00000 18.65643 5 O 1 S Ryd( 5S) 0.00000 31.73867 6 O 1 px Val( 2p) 0.00000 -0.18075 7 O 1 px Ryd( 3p) 0.00000 0.35683 8 O 1 px Ryd( 5p) 0.00000 3.86839 9 O 1 px Ryd( 4p) 0.00000 1.84247 10 O 1 py Val( 2p) 0.99775 -0.33792 11 O 1 py Ryd( 3p) 0.00225 0.33560 12 O 1 py Ryd( 5p) 0.00000 3.83048 13 O 1 py Ryd( 4p) 0.00000 1.83897 14 O 1 pz Val( 2p) 0.00000 -0.18075 15 O 1 pz Ryd( 3p) 0.00000 0.35683 16 O 1 pz Ryd( 5p) 0.00000 3.86839 17 O 1 pz Ryd( 4p) 0.00000 1.84247 18 O 1 dxy Ryd( 3d) 0.00000 2.03356 19 O 1 dxy Ryd( 4d) 0.00000 6.08871 20 O 1 dxz Ryd( 3d) 0.00000 2.05863 21 O 1 dxz Ryd( 4d) 0.00000 6.11765 22 O 1 dyz Ryd( 3d) 0.00000 2.03356 23 O 1 dyz Ryd( 4d) 0.00000 6.08871 24 O 1 dx2y2 Ryd( 3d) 0.00007 2.04359 25 O 1 dx2y2 Ryd( 4d) 0.00000 6.10227 26 O 1 dz2 Ryd( 3d) 0.00002 2.05362 27 O 1 dz2 Ryd( 4d) 0.00000 6.11252 WARNING: Population inversion found on atom O 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 1.00000 1.00000 1.99731 0.00269 3.00000 ======================================================================= * Total * 1.00000 1.00000 1.99731 0.00269 3.00000 Natural Population -------------------------------------------------------- Core 1.00000 (100.0000% of 1) Valence 1.99731 ( 99.8655% of 2) Natural Minimal Basis 2.99731 ( 99.9103% of 3) Natural Rydberg Basis 0.00269 ( 0.0897% of 3) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.00)2p( 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 3.00000 0.00000 1 0 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.00000 (100.000% of 1) Valence Lewis 2.00000 (100.000% of 2) ================== ============================ Total Lewis 3.00000 (100.000% of 3) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 3) Rydberg non-Lewis 0.00000 ( 0.000% of 3) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 3) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1) O 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 2. (1.00000) LP ( 1) O 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) -0.0000 0.9998 0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0083 -0.0009 -0.0048 -0.0005 3. (1.00000) LP ( 2) O 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 0.9989 0.0474 -0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.00000) LP*( 3) O 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 5. (0.00000) LP*( 4) O 1 s(100.00%) 6. (0.00000) RY*( 1) O 1 s(100.00%) 7. (0.00000) RY*( 2) O 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) O 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) O 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) O 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) O 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) O 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) O 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*(11) O 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) O 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(16) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(17) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(18) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(19) O 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 25. (0.00000) RY*(20) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(21) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(22) O 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 ======================================================================================== 3. LP ( 2) O 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 (O) 1. CR ( 1) O 1 1.00000 -19.21583 2. LP ( 1) O 1 1.00000 -0.87716 3. LP ( 2) O 1 1.00000 -0.33945 4. LP*( 3) O 1 0.00000 0.54174 5. LP*( 4) O 1 0.00000 18.65643 6. RY*( 1) O 1 0.00000 31.73867 7. RY*( 2) O 1 0.00000 -0.18075 8. RY*( 3) O 1 0.00000 0.35683 9. RY*( 4) O 1 0.00000 3.86839 10. RY*( 5) O 1 0.00000 1.84247 11. RY*( 6) O 1 0.00000 0.33712 12. RY*( 7) O 1 0.00000 3.83049 13. RY*( 8) O 1 0.00000 1.83897 14. RY*( 9) O 1 0.00000 -0.18075 15. RY*( 10) O 1 0.00000 0.35683 16. RY*( 11) O 1 0.00000 3.86839 17. RY*( 12) O 1 0.00000 1.84247 18. RY*( 13) O 1 0.00000 2.03356 19. RY*( 14) O 1 0.00000 6.08871 20. RY*( 15) O 1 0.00000 2.05863 21. RY*( 16) O 1 0.00000 6.11765 22. RY*( 17) O 1 0.00000 2.03356 23. RY*( 18) O 1 0.00000 6.08871 24. RY*( 19) O 1 0.00000 2.04380 25. RY*( 20) O 1 0.00000 6.10230 26. RY*( 21) O 1 0.00000 2.05369 27. RY*( 22) O 1 0.00000 6.11253 ------------------------------- Total Lewis 3.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 3.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\UB3LYP\6-311+G(2d,p)\O1(3)\BESSELMAN\18-Mar-20 23\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connec tivity\\O (triplet)\\0,3\O\\Version=ES64L-G16RevC.01\HF=-75.0900577\S2 =2.003732\S2-1=0.\S2A=2.000005\RMSD=1.291e-09\Dipole=0.,0.,0.\Quadrupo le=0.3282925,-0.6565851,0.3282925,0.,0.,0.\PG=OH [O(O1)]\\@ The archive entry for this job was punched. WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII 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 14:04:59 2023.