Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324190/Gau-7480.inp" -scrdir="/scratch/webmo-13362/324190/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7481. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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). Gaussian is a federally registered trademark of Gaussian, Inc. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Jan-2019 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; - O - 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= 2.14D-01 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) Virtual (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (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=956734. 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) = -75.0900594903 A.U. after 10 cycles NFock= 10 Conv=0.25D-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 ********************************************************************** 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) (?A) (T2G) (T2G) (T2G) (?A) (T1U) (T1U) (T1U) (?A) (T2G) (T2G) (T2G) (?A) (A1G) Beta Orbitals: Occupied (A1G) (?A) (?B) Virtual (?B) (?B) (A1G) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (T2G) (T2G) (?A) (T2G) (?A) (T1U) (T1U) (T1U) (T2G) (T2G) (EG) (T2G) (EG) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -19.27823 -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 -0.33946 Beta virt. eigenvalues -- -0.19045 -0.19045 0.09423 0.15147 0.16608 Beta virt. eigenvalues -- 0.16608 0.98524 1.01140 1.01140 1.21899 Beta virt. eigenvalues -- 1.45798 1.45798 1.46263 1.47075 1.47075 Beta virt. eigenvalues -- 4.86984 4.90003 4.90003 6.66423 6.66423 Beta virt. eigenvalues -- 6.67369 6.70554 6.70561 49.62347 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O O O O O Eigenvalues -- -19.27823 -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 0.33150 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.32396 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 0.48636 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.46794 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 0.37973 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.39321 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 0.03797 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.06431 18 6D 0 -0.00062 -0.00668 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 0.00015 -0.01521 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 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 0.00000 -0.12312 0.00000 0.00000 4 2PY 0.00000 -0.12312 0.00000 0.00000 -0.26171 5 2PZ 0.00000 0.00000 0.00000 -0.12902 0.00000 6 3S -0.17736 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.13235 0.00000 0.00000 8 3PY 0.00000 -0.13235 0.00000 0.00000 -0.79424 9 3PZ 0.00000 0.00000 0.00000 -0.13293 0.00000 10 4S -0.88572 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.40716 0.00000 0.00000 12 4PY 0.00000 -0.40716 0.00000 0.00000 1.66311 13 4PZ 0.00000 0.00000 0.00000 -0.45077 0.00000 14 5S 1.54379 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 1.21343 0.00000 0.00000 16 5PY 0.00000 1.21343 0.00000 0.00000 -0.83408 17 5PZ 0.00000 0.00000 0.00000 1.22714 0.00000 18 6D 0 0.00271 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 0.00060 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 11 12 13 14 15 V V V V (T2G)--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 -0.26171 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.26486 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -1.78249 0.00000 0.00000 7 3PX -0.79424 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.80990 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 2.52429 0.00000 0.00000 11 4PX 1.66311 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 1.65190 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 -1.15844 0.00000 0.00000 15 5PX -0.83408 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 -0.81329 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00801 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 0.01408 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.01408 23 7D 0 0.00000 0.00000 -0.03782 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 0.99347 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.99347 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 0.00000 -1.26852 4 2PY 0.00000 0.00000 0.00000 -1.26852 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.04842 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.52712 8 3PY 0.00000 0.00000 0.00000 1.52712 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.09642 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.86470 12 4PY 0.00000 0.00000 0.00000 -0.86470 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 -0.04256 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.31760 16 5PY 0.00000 0.00000 0.00000 0.31760 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.01084 0.00000 0.00000 19 6D+1 0.01155 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 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.99424 0.00000 0.00000 24 7D+1 0.99466 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 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (T1U)--V V (T2G)--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 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -1.26923 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 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 1.52460 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 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.85850 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 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.31462 0.00000 0.00000 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 1.12483 20 6D-1 0.00000 0.00000 0.00000 1.12483 0.00000 21 6D+2 0.00000 1.12480 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 1.12480 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 -0.52538 25 7D-1 0.00000 0.00000 0.00000 -0.52538 0.00000 26 7D+2 0.00000 -0.52761 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 -0.52761 0.00000 0.00000 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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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 0.00144 17 5PZ 0.00000 0.01254 18 6D 0 0.00000 0.00000 0.00007 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 0.00006 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 0.00000 22 6D-2 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00027 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 0.00000 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 0.00000 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 0.23410 0.23410 0.00000 0.23410 5 2PZ 0.43544 0.22402 0.21142 0.01261 6 3S 1.11838 0.58306 0.53533 0.04773 7 3PX 0.45496 0.45496 0.00000 0.45496 8 3PY 0.45496 0.45496 0.00000 0.45496 9 3PZ 0.84564 0.43377 0.41187 0.02190 10 4S 0.88529 0.42491 0.46038 -0.03548 11 4PX 0.29447 0.29447 0.00000 0.29447 12 4PY 0.29447 0.29447 0.00000 0.29447 13 4PZ 0.64347 0.31231 0.33116 -0.01886 14 5S 0.00222 -0.00492 0.00714 -0.01207 15 5PX 0.01647 0.01647 0.00000 0.01647 16 5PY 0.01647 0.01647 0.00000 0.01647 17 5PZ 0.07545 0.02990 0.04555 -0.01565 18 6D 0 0.00013 0.00009 0.00004 0.00005 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 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00033 0.00028 0.00006 0.00022 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 0.00000 0.00000 0.00000 0.00000 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= -4.7545 ZZ= -6.0792 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4416 YY= 0.4416 ZZ= -0.8831 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= -3.4018 ZZZZ= -5.5443 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.1339 XXZZ= -1.4910 YYZZ= -1.4910 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-1.781256603503D+02 KE= 7.492205951456D+01 Symmetry AG KE= 6.461245908219D+01 Symmetry B1G KE=-6.001174109205D-55 Symmetry B2G KE= 9.416148701583D-36 Symmetry B3G KE= 9.416148701582D-36 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 4.974242033853D+00 Symmetry B2U KE= 2.667679199262D+00 Symmetry B3U KE= 2.667679199262D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -19.278234 29.099282 2 O -1.025136 3.277517 3 O -0.466374 2.667679 4 O -0.466374 2.667679 5 O -0.391547 2.553709 6 (A1G)--V 0.080645 0.515970 7 V 0.140129 0.507958 8 V 0.140129 0.507958 9 V 0.147146 0.541455 10 V 0.923870 2.557989 11 V 0.923870 2.557989 12 V 0.962648 2.624574 13 V 1.149032 4.254634 14 V 1.358405 2.279727 15 (T2G)--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 4.761214 11.647928 20 (T1U)--V 4.761214 11.647928 21 (T1U)--V 4.826727 11.661815 22 V 6.489698 10.105262 23 (T2G)--V 6.489698 10.105262 24 (T2G)--V 6.552662 10.108813 25 (T2G)--V 6.552662 10.108813 26 V 6.573604 10.109655 27 (A1G)--V 49.570898 123.794513 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -19.226397 29.183027 2 O -0.866589 3.052633 3 O -0.339457 2.420533 4 V -0.190452 2.112829 5 V -0.190452 2.112829 6 (A1G)--V 0.094231 0.534788 7 V 0.151469 0.586180 8 V 0.166081 0.710906 9 V 0.166081 0.710906 10 V 0.985244 2.689477 11 V 1.011403 2.809617 12 V 1.011403 2.809617 13 V 1.218992 4.417845 14 (T2G)--V 1.457983 2.267277 15 (T2G)--V 1.457983 2.267277 16 V 1.462625 2.269345 17 (T2G)--V 1.470747 2.263256 18 V 1.470748 2.263254 19 (T1U)--V 4.869836 11.685365 20 (T1U)--V 4.900033 11.748202 21 (T1U)--V 4.900033 11.748202 22 (T2G)--V 6.664230 10.117712 23 (T2G)--V 6.664230 10.117712 24 (EG)--V 6.673688 10.117660 25 (T2G)--V 6.705540 10.121733 26 (EG)--V 6.705614 10.121735 27 (A1G)--V 49.623472 123.750271 Total kinetic energy from orbitals= 7.492205951456D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.04564 -13.83211 -4.93564 -4.61390 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 2.014135 2.014135 -4.028270 -------------------------------------------------------- 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 -4.0283 291.483 104.008 97.228 0.0000 0.0000 1.0000 1 O(17) Bbb 2.0141 -145.741 -52.004 -48.614 0.0000 1.0000 0.0000 Bcc 2.0141 -145.741 -52.004 -48.614 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- Running external command "gaunbo6 R" input file "/scratch/webmo-13362/324190/Gau-7481.EIn" output file "/scratch/webmo-13362/324190/Gau-7481.EOu" message file "/scratch/webmo-13362/324190/Gau-7481.EMs" fchk file "/scratch/webmo-13362/324190/Gau-7481.EFC" mat. el file "/scratch/webmo-13362/324190/Gau-7481.EUF" Writing Wrt12E file "/scratch/webmo-13362/324190/Gau-7481.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 378 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write BETA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write BETA MO COEFFICIENTS from file 10526 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write BETA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write BETA SCF DENSITY MATRIX from file 10530 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. Write BETA FOCK MATRIX from file 10538 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ Filename set to /scratch/webmo-13362/324190/Gau-7481 Job title: O NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Spin ----------------------------------------------------- 1 O 1 s Cor( 1s) 2.00000 0.00000 2 O 1 s Val( 2s) 1.99884 -0.00028 3 O 1 s Ryd( 3s) 0.00070 0.00000 4 O 1 s Ryd( 4s) 0.00000 0.00000 5 O 1 s Ryd( 5s) 0.00000 0.00000 6 O 1 px Val( 2p) 0.99922 0.99922 7 O 1 px Ryd( 3p) 0.00078 0.00078 8 O 1 px Ryd( 4p) 0.00000 0.00000 9 O 1 px Ryd( 5p) 0.00000 0.00000 10 O 1 py Val( 2p) 0.99922 0.99922 11 O 1 py Ryd( 3p) 0.00078 0.00078 12 O 1 py Ryd( 4p) 0.00000 0.00000 13 O 1 py Ryd( 5p) 0.00000 0.00000 14 O 1 pz Val( 2p) 1.99768 0.00217 15 O 1 pz Ryd( 3p) 0.00232 -0.00218 16 O 1 pz Ryd( 4p) 0.00000 0.00000 17 O 1 pz Ryd( 5p) 0.00000 0.00000 18 O 1 dxy Ryd( 3d) 0.00000 0.00000 19 O 1 dxy Ryd( 4d) 0.00000 0.00000 20 O 1 dxz Ryd( 3d) 0.00000 0.00000 21 O 1 dxz Ryd( 4d) 0.00000 0.00000 22 O 1 dyz Ryd( 3d) 0.00000 0.00000 23 O 1 dyz Ryd( 4d) 0.00000 0.00000 24 O 1 dx2y2 Ryd( 3d) 0.00000 0.00000 25 O 1 dx2y2 Ryd( 4d) 0.00000 0.00000 26 O 1 dz2 Ryd( 3d) 0.00046 0.00028 27 O 1 dz2 Ryd( 4d) 0.00000 0.00000 Summary of Natural Population Analysis: Natural Population Natural Natural --------------------------------------------- Spin Atom No Charge Core Valence Rydberg Total Density ------------------------------------------------------------------------------- O 1 0.00000 2.00000 5.99495 0.00505 8.00000 2.00000 =============================================================================== * Total * 0.00000 2.00000 5.99495 0.00505 8.00000 2.00000 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 -19.26615 2 O 1 s Val( 2s) 0.99928 -1.03561 3 O 1 s Ryd( 3s) 0.00035 0.48306 4 O 1 s Ryd( 4s) 0.00000 18.62159 5 O 1 s Ryd( 5s) 0.00000 31.69605 6 O 1 px Val( 2p) 0.99922 -0.46578 7 O 1 px Ryd( 3p) 0.00078 0.29460 8 O 1 px Ryd( 4p) 0.00000 3.72868 9 O 1 px Ryd( 5p) 0.00000 1.80134 10 O 1 py Val( 2p) 0.99922 -0.46578 11 O 1 py Ryd( 3p) 0.00078 0.29460 12 O 1 py Ryd( 4p) 0.00000 3.72868 13 O 1 py Ryd( 5p) 0.00000 1.80134 14 O 1 pz Val( 2p) 0.99993 -0.39149 15 O 1 pz Ryd( 3p) 0.00007 0.32069 16 O 1 pz Ryd( 4p) 0.00000 3.79341 17 O 1 pz Ryd( 5p) 0.00000 1.82237 18 O 1 dxy Ryd( 3d) 0.00000 1.89993 19 O 1 dxy Ryd( 4d) 0.00000 5.94817 20 O 1 dxz Ryd( 3d) 0.00000 1.95045 21 O 1 dxz Ryd( 4d) 0.00000 6.00167 22 O 1 dyz Ryd( 3d) 0.00000 1.95045 23 O 1 dyz Ryd( 4d) 0.00000 6.00167 24 O 1 dx2y2 Ryd( 3d) 0.00000 1.89993 25 O 1 dx2y2 Ryd( 4d) 0.00000 5.94817 26 O 1 dz2 Ryd( 3d) 0.00037 1.96721 27 O 1 dz2 Ryd( 4d) 0.00000 6.01898 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 Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 1 0.50 5.00000 0.00000 1 0 0 4 0 0 ---------------------------------------------------------------------------- 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 ------------------ Lewis ------------------------------------------------------ 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 0.0000 0.0000 -0.0192 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 0.9996 -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 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 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 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 ---------------- non-Lewis ---------------------------------------------------- 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( 45.53%)p 0.00( 0.00%)d 1.20( 54.47%) 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( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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( 17.52%)p 0.00( 0.00%)d 4.71( 82.48%) 27. (0.00000) RY (22) O 1 s( 36.99%)p 0.00( 0.00%)d 1.70( 63.01%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-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 -- -- 90.0 180.0 -- -- -- -- 4. LP ( 3) 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(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO 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) ------ Lewis -------------------------------------- 1. CR ( 1) O 1 1.00000 -19.26615 2. LP ( 1) O 1 1.00000 -1.03721 3. LP ( 2) O 1 1.00000 -0.46637 4. LP ( 3) O 1 1.00000 -0.46637 5. LP ( 4) O 1 1.00000 -0.39155 ------ non-Lewis ---------------------------------- 6. RY ( 1) O 1 0.00000 0.77990 7. RY ( 2) O 1 0.00000 11.91307 8. RY ( 3) O 1 0.00000 31.69605 9. RY ( 4) O 1 0.00000 0.29519 10. RY ( 5) O 1 0.00000 3.72868 11. RY ( 6) O 1 0.00000 1.80134 12. RY ( 7) O 1 0.00000 0.29519 13. RY ( 8) O 1 0.00000 3.72868 14. RY ( 9) O 1 0.00000 1.80134 15. RY (10) O 1 0.00000 0.32074 16. RY (11) O 1 0.00000 3.79341 17. RY (12) O 1 0.00000 1.82237 18. RY (13) O 1 0.00000 1.89993 19. RY (14) O 1 0.00000 5.94817 20. RY (15) O 1 0.00000 1.95045 21. RY (16) O 1 0.00000 6.00167 22. RY (17) O 1 0.00000 1.95045 23. RY (18) O 1 0.00000 6.00167 24. RY (19) O 1 0.00000 1.89993 25. RY (20) O 1 0.00000 5.94817 26. RY (21) O 1 0.00000 4.83063 27. RY (22) O 1 0.00000 9.56882 ------------------------------- 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 -19.21582 2 O 1 s Val( 2s) 0.99956 -0.87635 3 O 1 s Ryd( 3s) 0.00035 0.54134 4 O 1 s Ryd( 4s) 0.00000 18.65551 5 O 1 s Ryd( 5s) 0.00000 31.73955 6 O 1 px Val( 2p) 0.00000 -0.18074 7 O 1 px Ryd( 3p) 0.00000 0.35683 8 O 1 px Ryd( 4p) 0.00000 3.87591 9 O 1 px Ryd( 5p) 0.00000 1.83506 10 O 1 py Val( 2p) 0.00000 -0.18074 11 O 1 py Ryd( 3p) 0.00000 0.35683 12 O 1 py Ryd( 4p) 0.00000 3.87591 13 O 1 py Ryd( 5p) 0.00000 1.83506 14 O 1 pz Val( 2p) 0.99775 -0.33793 15 O 1 pz Ryd( 3p) 0.00225 0.33555 16 O 1 pz Ryd( 4p) 0.00000 3.83795 17 O 1 pz Ryd( 5p) 0.00000 1.83152 18 O 1 dxy Ryd( 3d) 0.00000 2.05881 19 O 1 dxy Ryd( 4d) 0.00000 6.11748 20 O 1 dxz Ryd( 3d) 0.00000 2.03372 21 O 1 dxz Ryd( 4d) 0.00000 6.08850 22 O 1 dyz Ryd( 3d) 0.00000 2.03372 23 O 1 dyz Ryd( 4d) 0.00000 6.08850 24 O 1 dx2y2 Ryd( 4d) 0.00000 2.05882 25 O 1 dx2y2 Ryd( 3d) 0.00000 6.11754 26 O 1 dz2 Ryd( 3d) 0.00009 2.03876 27 O 1 dz2 Ryd( 4d) 0.00000 6.09703 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 Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 1 0.50 3.00000 0.00000 1 0 0 2 0 0 ---------------------------------------------------------------------------- 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 ------------------ Lewis ------------------------------------------------------ 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 0.0000 0.0000 0.0096 0.0011 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 0.0000 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 ---------------- non-Lewis ---------------------------------------------------- 4. (0.00000) LV ( 1) O 1 s( 0.00%)p 1.00(100.00%) 5. (0.00000) LV ( 2) O 1 s( 0.00%)p 1.00(100.00%) 6. (0.00000) RY ( 1) O 1 s(100.00%) 7. (0.00000) RY ( 2) O 1 s( 51.39%)p 0.00( 0.00%)d 0.95( 48.61%) 8. (0.00000) RY ( 3) O 1 s( 79.38%)p 0.00( 0.00%)d 0.26( 20.62%) 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( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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( 10.81%)p 0.00( 0.00%)d 8.25( 89.19%) 27. (0.00000) RY (22) O 1 s( 58.44%)p 0.00( 0.00%)d 0.71( 41.56%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-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 -- -- 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(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO 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) ------ Lewis -------------------------------------- 1. CR ( 1) O 1 1.00000 -19.21582 2. LP ( 1) O 1 1.00000 -0.87716 3. LP ( 2) O 1 1.00000 -0.33946 ------ non-Lewis ---------------------------------- 4. LV ( 1) O 1 0.00000 -0.18074 5. LV ( 2) O 1 0.00000 -0.18074 6. RY ( 1) O 1 0.00000 0.83197 7. RY ( 2) O 1 0.00000 12.68997 8. RY ( 3) O 1 0.00000 11.08920 9. RY ( 4) O 1 0.00000 0.35683 10. RY ( 5) O 1 0.00000 3.87591 11. RY ( 6) O 1 0.00000 1.83506 12. RY ( 7) O 1 0.00000 0.35683 13. RY ( 8) O 1 0.00000 3.87591 14. RY ( 9) O 1 0.00000 1.83506 15. RY (10) O 1 0.00000 0.33708 16. RY (11) O 1 0.00000 3.83795 17. RY (12) O 1 0.00000 1.83152 18. RY (13) O 1 0.00000 2.05881 19. RY (14) O 1 0.00000 6.11748 20. RY (15) O 1 0.00000 2.03372 21. RY (16) O 1 0.00000 6.08850 22. RY (17) O 1 0.00000 2.03372 23. RY (18) O 1 0.00000 6.08850 24. RY (19) O 1 0.00000 2.05882 25. RY (20) O 1 0.00000 6.11754 26. RY (21) O 1 0.00000 3.79853 27. RY (22) O 1 0.00000 30.66332 ------------------------------- 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 $CHOOSE ALPHA LONE 1 4 END END BETA LONE 1 2 END END $END Maximum scratch memory used by NBO was 420720 words (3.21 MB) Maximum scratch memory used by G09NBO was 13407 words (0.10 MB) Read Unf file /scratch/webmo-13362/324190/Gau-7481.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title O NAtoms= 1 NBasis= 27 NBsUse= 27 ICharg= 0 Multip= 3 NE= 8 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 1 LenBuf= 4000 N= 1 0 0 0 0 Recovered energy= -75.0900594903 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\UB3LYP\6-311+G(2d,p)\O1(3)\ZDANOVSKAIA\22-Jan- 2019\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Con nectivity\\O\\0,3\O\\Version=EM64L-G09RevD.01\HF=-75.0900595\S2=2.0037 32\S2-1=0.\S2A=2.000005\RMSD=2.526e-09\Dipole=0.,0.,0.\Quadrupole=-0.6 565822,0.3282911,0.3282911,0.,0.,0.\PG=OH [O(O1)]\\@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 0 minutes 1.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 20:26:25 2019.