Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/391243/Gau-2441111.inp" -scrdir="/scratch/webmo-1704971/391243/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2441112. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 4-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=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; ----------- HO hydroxyl ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 O H 1 B1 Variables: B1 0.97673 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.976734 --------------------------------------------------------------------- Stoichiometry HO(2) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.108526 2 1 0 0.000000 0.000000 -0.868208 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 558.7485690 558.7485690 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 **** 2 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 33 basis functions, 50 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 4 beta electrons nuclear repulsion energy 4.3342585467 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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= 33 RedAO= T EigKep= 5.46D-03 NBF= 17 2 7 7 NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 7 7 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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (PI) Virtual (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) 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=13983007. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -75.7631635669 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0027 = 0.0000 = 0.0000 = 0.5000 = 0.7524 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7524, after 0.7500 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (SG) (PI) (PI) (PI) (?A) (?A) (?A) (?A) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (?B) (?B) (PI) (PI) (?B) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (?A) Virtual (?A) (SG) (SG) (?A) (?A) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (?B) (?B) (PI) (PI) (?B) (SG) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -19.20678 -1.02942 -0.48958 -0.42854 -0.35621 Alpha virt. eigenvalues -- 0.02430 0.13992 0.14001 0.14884 0.18811 Alpha virt. eigenvalues -- 0.44980 0.93456 0.94029 0.97420 1.15218 Alpha virt. eigenvalues -- 1.17975 1.20015 1.41910 1.41964 1.67043 Alpha virt. eigenvalues -- 1.98561 2.01392 2.41873 2.80514 4.80937 Alpha virt. eigenvalues -- 4.87390 5.46381 6.59632 6.60023 6.67151 Alpha virt. eigenvalues -- 6.73272 6.91076 49.70185 Beta occ. eigenvalues -- -19.18104 -0.95853 -0.46357 -0.32934 Beta virt. eigenvalues -- -0.18565 0.03151 0.14452 0.15161 0.16456 Beta virt. eigenvalues -- 0.18999 0.45724 0.95319 0.98647 1.01129 Beta virt. eigenvalues -- 1.18169 1.18484 1.23443 1.47202 1.47798 Beta virt. eigenvalues -- 1.68504 2.01679 2.01730 2.42047 2.81411 Beta virt. eigenvalues -- 4.89644 4.92591 5.48783 6.69871 6.71282 Beta virt. eigenvalues -- 6.75031 6.77442 6.95614 49.72833 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.20678 -1.02942 -0.48958 -0.42854 -0.35621 1 1 O 1S 0.55098 -0.12261 -0.04087 0.00000 0.00000 2 2S 0.47005 -0.19734 -0.06686 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.31147 4 2PY 0.00000 0.00000 0.00000 0.31966 0.00000 5 2PZ -0.00104 -0.05144 0.25844 0.00000 0.00000 6 3S 0.01289 0.58892 0.20857 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.45075 8 3PY 0.00000 0.00000 0.00000 0.47045 0.00000 9 3PZ -0.00037 -0.07868 0.36884 0.00000 0.00000 10 4S -0.00503 0.40967 0.26598 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.39782 12 4PY 0.00000 0.00000 0.00000 0.38928 0.00000 13 4PZ -0.00051 -0.03332 0.25018 0.00000 0.00000 14 5S 0.00306 -0.00955 0.07024 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.08738 16 5PY 0.00000 0.00000 0.00000 0.05530 0.00000 17 5PZ -0.00042 0.00339 0.01591 0.00000 0.00000 18 6D 0 -0.00017 0.00209 -0.00968 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00390 20 6D-1 0.00000 0.00000 0.00000 -0.00401 0.00000 21 6D+2 -0.00052 -0.00515 -0.00196 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00047 0.00251 -0.01962 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 -0.02114 25 7D-1 0.00000 0.00000 0.00000 -0.02241 0.00000 26 7D+2 0.00012 -0.01233 -0.00553 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S -0.00018 0.10818 -0.16412 0.00000 0.00000 29 2S -0.00062 0.08155 -0.23536 0.00000 0.00000 30 3S -0.00129 0.01095 -0.09755 0.00000 0.00000 31 4PX 0.00000 0.00000 0.00000 0.00000 0.02903 32 4PY 0.00000 0.00000 0.00000 0.02399 0.00000 33 4PZ -0.00121 0.02819 -0.02631 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.02430 0.13992 0.14001 0.14884 0.18811 1 1 O 1S 0.03605 0.02326 0.00000 0.00000 -0.00052 2 2S 0.05835 0.03719 0.00000 0.00000 0.00041 3 2PX 0.00000 0.00000 0.00000 -0.13445 0.00000 4 2PY 0.00000 0.00000 -0.12757 0.00000 0.00000 5 2PZ 0.12450 -0.11498 0.00000 0.00000 0.01713 6 3S -0.16586 -0.09672 0.00000 0.00000 -0.04120 7 3PX 0.00000 0.00000 0.00000 -0.14014 0.00000 8 3PY 0.00000 0.00000 -0.13866 0.00000 0.00000 9 3PZ 0.17773 -0.11875 0.00000 0.00000 0.01887 10 4S -0.67016 -0.53925 0.00000 0.00000 0.41410 11 4PX 0.00000 0.00000 0.00000 -0.48569 0.00000 12 4PY 0.00000 0.00000 -0.44061 0.00000 0.00000 13 4PZ 0.26949 -0.44723 0.00000 0.00000 -0.14765 14 5S -0.17472 1.92213 0.00000 0.00000 -4.51728 15 5PX 0.00000 0.00000 0.00000 1.23378 0.00000 16 5PY 0.00000 0.00000 1.22122 0.00000 0.00000 17 5PZ 0.24303 0.39313 0.00000 0.00000 2.88569 18 6D 0 0.00125 -0.00084 0.00000 0.00000 0.00515 19 6D+1 0.00000 0.00000 0.00000 0.00136 0.00000 20 6D-1 0.00000 0.00000 0.00137 0.00000 0.00000 21 6D+2 0.00202 0.00137 0.00000 0.00000 -0.00008 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00449 0.00928 0.00000 0.00000 0.06949 24 7D+1 0.00000 0.00000 0.00000 0.00790 0.00000 25 7D-1 0.00000 0.00000 0.00653 0.00000 0.00000 26 7D+2 0.00193 -0.00010 0.00000 0.00000 0.00397 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.07605 -0.02069 0.00000 0.00000 0.08933 29 2S 0.07154 -0.08449 0.00000 0.00000 -0.06723 30 3S 1.55829 -1.14615 0.00000 0.00000 4.82766 31 4PX 0.00000 0.00000 0.00000 0.01769 0.00000 32 4PY 0.00000 0.00000 0.01941 0.00000 0.00000 33 4PZ -0.03047 0.01056 0.00000 0.00000 -0.06756 11 12 13 14 15 V V V V V Eigenvalues -- 0.44980 0.93456 0.94029 0.97420 1.15218 1 1 O 1S -0.03084 0.00000 -0.00522 0.00000 0.00000 2 2S -0.05334 0.00000 -0.01325 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.26755 0.00000 4 2PY 0.00000 -0.26419 0.00000 0.00000 0.01289 5 2PZ -0.15730 0.00000 -0.22742 0.00000 0.00000 6 3S 0.19027 0.00000 0.24325 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.81910 0.00000 8 3PY 0.00000 -0.80494 0.00000 0.00000 0.10715 9 3PZ -0.30296 0.00000 -0.60803 0.00000 0.00000 10 4S 0.76513 0.00000 -1.45711 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 1.58431 0.00000 12 4PY 0.00000 1.60300 0.00000 0.00000 -0.50455 13 4PZ -0.80099 0.00000 2.54769 0.00000 0.00000 14 5S -3.38505 0.00000 1.58829 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 -0.79044 0.00000 16 5PY 0.00000 -0.81266 0.00000 0.00000 0.14529 17 5PZ 1.79768 0.00000 -1.57224 0.00000 0.00000 18 6D 0 -0.01910 0.00000 0.03056 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00440 0.00000 20 6D-1 0.00000 0.00450 0.00000 0.00000 -0.01804 21 6D+2 -0.00184 0.00000 -0.00002 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.04382 0.00000 -0.14094 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 -0.07632 0.00000 25 7D-1 0.00000 -0.07642 0.00000 0.00000 -0.54692 26 7D+2 -0.00759 0.00000 0.01607 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S -0.16533 0.00000 0.07200 0.00000 0.00000 29 2S -2.29474 0.00000 1.86463 0.00000 0.00000 30 3S 4.83085 0.00000 -1.94783 0.00000 0.00000 31 4PX 0.00000 0.00000 0.00000 0.09245 0.00000 32 4PY 0.00000 0.08251 0.00000 0.00000 0.62602 33 4PZ -0.04187 0.00000 0.40875 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.17975 1.20015 1.41910 1.41964 1.67043 1 1 O 1S 0.00000 0.11423 0.00000 0.00625 -0.03267 2 2S 0.00000 0.22630 0.00000 0.01383 -0.06550 3 2PX 0.01457 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.05834 0.00000 0.00469 -0.11066 6 3S 0.00000 -1.72798 0.00000 -0.13170 0.58433 7 3PX 0.11529 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.26071 0.00000 -0.00323 -0.09493 10 4S 0.00000 2.98393 0.00000 0.34297 -1.87963 11 4PX -0.52669 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 -0.17002 0.00000 -0.15471 1.43433 14 5S 0.00000 -2.11167 0.00000 -0.27489 1.84016 15 5PX 0.15178 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.43912 0.00000 0.11195 -0.91566 18 6D 0 0.00000 -0.01017 0.00000 0.00041 -0.01103 19 6D+1 -0.01661 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 0.00596 0.00000 0.00943 -0.00301 22 6D-2 0.00000 0.00000 0.00897 0.00000 0.00000 23 7D 0 0.00000 -0.03563 0.00000 0.07360 -1.03297 24 7D+1 -0.52803 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 -0.06214 0.00000 0.99166 0.06255 27 7D-2 0.00000 0.00000 0.99586 0.00000 0.00000 28 2 H 1S 0.00000 -0.07512 0.00000 0.01268 -0.53504 29 2S 0.00000 -0.83102 0.00000 -0.28819 3.03769 30 3S 0.00000 1.28270 0.00000 0.27978 -2.58000 31 4PX 0.64504 0.00000 0.00000 0.00000 0.00000 32 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PZ 0.00000 -0.25954 0.00000 -0.03106 0.03659 21 22 23 24 25 V V V V V Eigenvalues -- 1.98561 2.01392 2.41873 2.80514 4.80937 1 1 O 1S 0.00000 0.00000 0.02102 0.02834 0.00000 2 2S 0.00000 0.00000 0.04917 0.05166 0.00000 3 2PX 0.00000 -0.00557 0.00000 0.00000 0.00000 4 2PY -0.00499 0.00000 0.00000 0.00000 -1.27069 5 2PZ 0.00000 0.00000 -0.02002 0.30434 0.00000 6 3S 0.00000 0.00000 -0.31041 -0.03835 0.00000 7 3PX 0.00000 0.02116 0.00000 0.00000 0.00000 8 3PY 0.02027 0.00000 0.00000 0.00000 1.52206 9 3PZ 0.00000 0.00000 0.63472 0.52801 0.00000 10 4S 0.00000 0.00000 -1.74113 -2.90197 0.00000 11 4PX 0.00000 -0.46540 0.00000 0.00000 0.00000 12 4PY -0.46690 0.00000 0.00000 0.00000 -0.84525 13 4PZ 0.00000 0.00000 1.09201 2.28647 0.00000 14 5S 0.00000 0.00000 1.55744 1.08757 0.00000 15 5PX 0.00000 0.07111 0.00000 0.00000 0.00000 16 5PY 0.07050 0.00000 0.00000 0.00000 0.31295 17 5PZ 0.00000 0.00000 -0.75817 -0.75750 0.00000 18 6D 0 0.00000 0.00000 0.01816 0.01206 0.00000 19 6D+1 0.00000 0.00363 0.00000 0.00000 0.00000 20 6D-1 0.00536 0.00000 0.00000 0.00000 -0.00240 21 6D+2 0.00000 0.00000 0.00193 0.00034 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 -0.14860 -1.58655 0.00000 24 7D+1 0.00000 1.03829 0.00000 0.00000 0.00000 25 7D-1 1.02692 0.00000 0.00000 0.00000 -0.00962 26 7D+2 0.00000 0.00000 -0.00626 0.00689 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.00000 0.00000 -1.27643 0.86605 0.00000 29 2S 0.00000 0.00000 3.66983 3.13320 0.00000 30 3S 0.00000 0.00000 -2.31139 -1.20199 0.00000 31 4PX 0.00000 1.08420 0.00000 0.00000 0.00000 32 4PY 1.09599 0.00000 0.00000 0.00000 -0.03106 33 4PZ 0.00000 0.00000 1.36631 1.96157 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 4.87390 5.46381 6.59632 6.60023 6.67151 1 1 O 1S 0.00000 0.01571 -0.00165 0.00000 0.00000 2 2S 0.00000 0.02714 -0.00239 0.00000 0.00000 3 2PX -1.27129 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00316 5 2PZ 0.00000 -1.29046 -0.01288 0.00000 0.00000 6 3S 0.00000 -0.05365 0.02862 0.00000 0.00000 7 3PX 1.51971 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.01192 9 3PZ 0.00000 2.03193 0.02685 0.00000 0.00000 10 4S 0.00000 -1.45139 -0.11221 0.00000 0.00000 11 4PX -0.83913 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.06736 13 4PZ 0.00000 0.12927 0.07657 0.00000 0.00000 14 5S 0.00000 0.53054 0.05028 0.00000 0.00000 15 5PX 0.31007 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 -0.00921 17 5PZ 0.00000 -0.02877 -0.02590 0.00000 0.00000 18 6D 0 0.00000 -0.06115 0.12955 0.00000 0.00000 19 6D+1 -0.00260 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 1.13743 21 6D+2 0.00000 -0.00061 1.11781 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 1.12485 0.00000 23 7D 0 0.00000 -0.65618 -0.10836 0.00000 0.00000 24 7D+1 -0.01005 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 -0.62695 26 7D+2 0.00000 0.00094 -0.51990 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 -0.52310 0.00000 28 2 H 1S 0.00000 0.46868 0.02539 0.00000 0.00000 29 2S 0.00000 1.42298 0.12603 0.00000 0.00000 30 3S 0.00000 -0.49602 -0.06431 0.00000 0.00000 31 4PX -0.03157 0.00000 0.00000 0.00000 0.00000 32 4PY 0.00000 0.00000 0.00000 0.00000 -0.18637 33 4PZ 0.00000 1.12059 0.03462 0.00000 0.00000 31 32 33 V V V Eigenvalues -- 6.73272 6.91076 49.70185 1 1 O 1S 0.00000 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24 25 21 6D+2 0.00005 22 6D-2 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00063 24 7D+1 0.00000 0.00000 0.00000 0.00084 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00050 26 7D+2 0.00004 0.00000 -0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S -0.00000 0.00000 0.00308 0.00000 0.00000 29 2S -0.00000 0.00000 0.00219 0.00000 0.00000 30 3S 0.00000 0.00000 0.00013 0.00000 0.00000 31 4PX 0.00000 0.00000 0.00000 0.00060 0.00000 32 4PY 0.00000 0.00000 0.00000 0.00000 0.00026 33 4PZ 0.00000 0.00000 0.00013 0.00000 0.00000 26 27 28 29 30 26 7D+2 0.00021 27 7D-2 0.00000 0.00000 28 2 H 1S 0.00000 0.00000 0.08128 29 2S 0.00000 0.00000 0.07258 0.13792 30 3S -0.00000 0.00000 0.01315 0.03966 0.01950 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 31 4PX 0.00186 32 4PY 0.00000 0.00058 33 4PZ 0.00000 0.00000 0.00325 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.08420 0.54183 0.54236 -0.00053 2 2S 0.90925 0.45477 0.45449 0.00028 3 2PX 0.41211 0.20953 0.20258 0.00695 4 2PY 0.22029 0.22029 0.00000 0.22029 5 2PZ 0.30423 0.15584 0.14839 0.00745 6 3S 1.06737 0.54652 0.52085 0.02567 7 3PX 0.81460 0.41358 0.40102 0.01256 8 3PY 0.43666 0.43666 0.00000 0.43666 9 3PZ 0.63860 0.32725 0.31134 0.01591 10 4S 0.84460 0.41662 0.42798 -0.01136 11 4PX 0.65467 0.32319 0.33148 -0.00829 12 4PY 0.30894 0.30894 0.00000 0.30894 13 4PZ 0.41021 0.20877 0.20144 0.00733 14 5S 0.00872 0.00124 0.00748 -0.00624 15 5PX 0.09628 0.04306 0.05323 -0.01017 16 5PY 0.02537 0.02537 0.00000 0.02537 17 5PZ 0.02042 0.00748 0.01295 -0.00547 18 6D 0 0.00115 0.00053 0.00061 -0.00008 19 6D+1 0.00013 0.00007 0.00006 0.00001 20 6D-1 0.00007 0.00007 0.00000 0.00007 21 6D+2 0.00009 0.00006 0.00002 0.00004 22 6D-2 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00632 0.00345 0.00287 0.00058 24 7D+1 0.00152 0.00078 0.00073 0.00005 25 7D-1 0.00080 0.00080 0.00000 0.00080 26 7D+2 0.00025 0.00022 0.00003 0.00018 27 7D-2 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.26762 0.12905 0.13857 -0.00953 29 2S 0.35665 0.16642 0.19023 -0.02381 30 3S 0.05036 0.02519 0.02516 0.00003 31 4PX 0.02069 0.00980 0.01089 -0.00110 32 4PY 0.00788 0.00788 0.00000 0.00788 33 4PZ 0.02996 0.01475 0.01522 -0.00047 Condensed to atoms (all electrons): 1 2 1 O 8.028836 0.238009 2 H 0.238009 0.495147 Atomic-Atomic Spin Densities. 1 2 1 O 1.020342 0.006652 2 H 0.006652 -0.033646 Mulliken charges and spin densities: 1 2 1 O -0.266844 1.026994 2 H 0.266844 -0.026994 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O -0.000000 1.000000 Electronic spatial extent (au): = 15.8582 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7770 Tot= 1.7770 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9561 YY= -5.5729 ZZ= -4.7276 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2039 YY= 0.1793 ZZ= 1.0246 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0332 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3430 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2268 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.5731 YYYY= -4.1871 ZZZZ= -5.9960 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.7933 XXZZ= -2.3499 YYZZ= -1.9301 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.334258546708D+00 E-N=-1.881456310880D+02 KE= 7.555741822543D+01 Symmetry A1 KE= 6.827120422359D+01 Symmetry A2 KE= 3.554440050064D-35 Symmetry B1 KE= 4.751775998981D+00 Symmetry B2 KE= 2.534438002860D+00 Symmetry A1 SP= 3.413084933195D-15 Symmetry A2 SP= 6.751123996839D-36 Symmetry B1 SP= 1.074487184959D-15 Symmetry B2 SP= 1.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.206779 29.116505 2 O -1.029416 2.899248 3 O -0.489578 2.194007 4 O -0.428543 2.534438 5 O -0.356208 2.412821 6 V 0.024299 0.852632 7 V 0.139917 0.602795 8 V 0.140010 0.539419 9 V 0.148840 0.580272 10 V 0.188107 0.348884 11 V 0.449804 1.710615 12 V 0.934556 2.638754 13 V 0.940291 2.211353 14 V 0.974196 2.708185 15 V 1.152183 1.965871 16 V 1.179749 1.959496 17 V 1.200148 4.042224 18 V 1.419100 2.272649 19 V 1.419640 2.277395 20 V 1.670429 2.987466 21 V 1.985611 2.765577 22 V 2.013922 2.767767 23 V 2.418733 3.759695 24 V 2.805138 4.730645 25 V 4.809373 11.687841 26 V 4.873899 11.699912 27 V 5.463806 12.017505 28 V 6.596317 10.115130 29 V 6.600231 10.112340 30 V 6.671511 10.193800 31 V 6.732724 10.197248 32 V 6.910758 10.394249 33 V 49.701850 123.761254 Orbital energies and kinetic energies (beta): 1 2 1 O -19.181040 29.158406 2 O -0.958532 2.747015 3 O -0.463566 2.156024 4 O -0.329343 2.338955 5 V -0.185652 2.030967 6 V 0.031506 0.855012 7 V 0.144522 0.609188 8 V 0.151611 0.606775 9 V 0.164557 0.734970 10 V 0.189995 0.349690 11 V 0.457242 1.749079 12 V 0.953194 2.234802 13 V 0.986468 2.743773 14 V 1.011290 2.859527 15 V 1.181690 1.957185 16 V 1.184837 1.956394 17 V 1.234426 4.081188 18 V 1.472024 2.265229 19 V 1.477976 2.264934 20 V 1.685042 3.034332 21 V 2.016793 2.768403 22 V 2.017296 2.767696 23 V 2.420471 3.759668 24 V 2.814112 4.734921 25 V 4.896436 11.711681 26 V 4.925911 11.773693 27 V 5.487832 12.025366 28 V 6.698708 10.119760 29 V 6.712821 10.122018 30 V 6.750305 10.198928 31 V 6.774420 10.202454 32 V 6.956138 10.400593 33 V 49.728327 123.739364 Total kinetic energy from orbitals= 7.555741822543D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.05314 -32.21626 -11.49556 -10.74619 2 H(1) -0.01514 -67.66287 -24.14379 -22.56990 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -1.944157 3.877737 -1.933580 2 Atom -0.131301 -0.039324 0.170625 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 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 -1.9442 140.678 50.197 46.925 1.0000 0.0000 0.0000 1 O(17) Bbb -1.9336 139.912 49.924 46.670 0.0000 0.0000 1.0000 Bcc 3.8777 -280.590 -100.122 -93.595 -0.0000 1.0000 0.0000 Baa -0.1313 -70.056 -24.998 -23.368 1.0000 0.0000 0.0000 2 H(1) Bbb -0.0393 -20.981 -7.487 -6.999 -0.0000 1.0000 0.0000 Bcc 0.1706 91.038 32.484 30.367 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: HO hydroxyl Storage needed: 3519 in NPA, 4847 in NBO (********** available) GSVD: LWork= -471 too small for GESVD, short by 3357 words or 3357 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 O 1 S Cor( 1S) 1.99992 2 O 1 S Val( 2S) 1.88739 3 O 1 S Ryd( 3S) 0.00094 4 O 1 S Ryd( 4S) 0.00004 5 O 1 S Ryd( 5S) 0.00000 6 O 1 px Val( 2p) 1.99493 7 O 1 px Ryd( 3p) 0.00157 8 O 1 px Ryd( 4p) 0.00002 9 O 1 px Ryd( 5p) 0.00000 10 O 1 py Val( 2p) 0.99793 11 O 1 py Ryd( 3p) 0.00059 12 O 1 py Ryd( 4p) 0.00013 13 O 1 py Ryd( 5p) 0.00000 14 O 1 pz Val( 2p) 1.50978 15 O 1 pz Ryd( 3p) 0.00082 16 O 1 pz Ryd( 4p) 0.00024 17 O 1 pz Ryd( 5p) 0.00002 18 O 1 dxy Ryd( 4d) 0.00000 19 O 1 dxy Ryd( 3d) 0.00000 20 O 1 dxz Ryd( 3d) 0.00173 21 O 1 dxz Ryd( 4d) 0.00001 22 O 1 dyz Ryd( 3d) 0.00092 23 O 1 dyz Ryd( 4d) 0.00000 24 O 1 dx2y2 Ryd( 3d) 0.00032 25 O 1 dx2y2 Ryd( 4d) 0.00002 26 O 1 dz2 Ryd( 3d) 0.00347 27 O 1 dz2 Ryd( 4d) 0.00001 28 H 2 S Val( 1S) 0.59587 29 H 2 S Ryd( 2S) 0.00043 30 H 2 S Ryd( 3S) 0.00006 31 H 2 px Ryd( 2p) 0.00174 32 H 2 py Ryd( 2p) 0.00043 33 H 2 pz Ryd( 2p) 0.00067 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.40080 1.99992 6.39003 0.01085 8.40080 H 2 0.40080 0.00000 0.59587 0.00333 0.59920 ======================================================================= * Total * -0.00000 1.99992 6.98590 0.01418 9.00000 Natural Population -------------------------------------------------------- Core 1.99992 ( 99.9960% of 2) Valence 6.98590 ( 99.7985% of 7) Natural Minimal Basis 8.98582 ( 99.8424% of 9) Natural Rydberg Basis 0.01418 ( 0.1576% of 9) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.89)2p( 4.50)3d( 0.01) H 2 1S( 0.60) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 0.99996 -19.00117 2 O 1 S Val( 2S) 0.94794 -1.09447 3 O 1 S Ryd( 4S) 0.00036 1.22651 4 O 1 S Ryd( 3S) 0.00002 0.43949 5 O 1 S Ryd( 5S) 0.00000 49.36455 6 O 1 px Val( 2p) 0.99810 -0.35345 7 O 1 px Ryd( 3p) 0.00023 0.42590 8 O 1 px Ryd( 4p) 0.00002 0.88012 9 O 1 px Ryd( 5p) 0.00000 4.71064 10 O 1 py Val( 2p) 0.99793 -0.42589 11 O 1 py Ryd( 3p) 0.00059 0.39356 12 O 1 py Ryd( 4p) 0.00013 0.85763 13 O 1 py Ryd( 5p) 0.00000 4.65213 14 O 1 pz Val( 2p) 0.76254 -0.30828 15 O 1 pz Ryd( 3p) 0.00051 0.45360 16 O 1 pz Ryd( 4p) 0.00009 0.97235 17 O 1 pz Ryd( 5p) 0.00001 5.00080 18 O 1 dxy Ryd( 3d) 0.00000 1.48600 19 O 1 dxy Ryd( 4d) 0.00000 6.53333 20 O 1 dxz Ryd( 3d) 0.00089 1.65861 21 O 1 dxz Ryd( 4d) 0.00000 6.67290 22 O 1 dyz Ryd( 3d) 0.00092 1.61318 23 O 1 dyz Ryd( 4d) 0.00000 6.61353 24 O 1 dx2y2 Ryd( 3d) 0.00027 1.48595 25 O 1 dx2y2 Ryd( 4d) 0.00001 6.53287 26 O 1 dz2 Ryd( 3d) 0.00180 2.22076 27 O 1 dz2 Ryd( 4d) 0.00000 6.84825 28 H 2 S Val( 1S) 0.28588 0.04534 29 H 2 S Ryd( 3S) 0.00027 1.42583 30 H 2 S Ryd( 2S) 0.00003 0.99362 31 H 2 px Ryd( 2p) 0.00076 1.57240 32 H 2 py Ryd( 2p) 0.00043 1.56056 33 H 2 pz Ryd( 2p) 0.00029 2.59746 WARNING: Population inversion found on atom O 1 Population inversion found on atom H 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.71234 0.99996 3.70652 0.00586 4.71234 H 2 0.21234 0.00000 0.28588 0.00178 0.28766 ======================================================================= * Total * -0.50000 0.99996 3.99240 0.00764 5.00000 Natural Population -------------------------------------------------------- Core 0.99996 ( 99.9960% of 1) Valence 3.99240 ( 99.8100% of 4) Natural Minimal Basis 4.99236 ( 99.8472% of 5) Natural Rydberg Basis 0.00764 ( 0.1528% of 5) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 0.95)2p( 2.76) H 2 1S( 0.29) 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 4.99851 0.00149 1 1 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 0.99996 ( 99.996% of 1) Valence Lewis 3.99855 ( 99.964% of 4) ================== ============================ Total Lewis 4.99851 ( 99.970% of 5) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 5) Rydberg non-Lewis 0.00149 ( 0.030% of 5) ================== ============================ Total non-Lewis 0.00149 ( 0.030% of 5) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) O 1 - H 2 ( 71.38%) 0.8449* O 1 s( 17.98%)p 4.55( 81.79%)d 0.01( 0.23%) -0.0000 -0.4234 -0.0224 -0.0010 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 -0.0263 0.0044 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0056 0.0013 -0.0478 0.0001 ( 28.62%) 0.5350* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0013 -0.0050 0.0000 0.0000 -0.0317 2. (0.99996) 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 3. (0.99973) LP ( 1) O 1 s( 82.02%)p 0.22( 17.93%)d 0.00( 0.04%) -0.0000 0.9057 -0.0021 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4234 -0.0038 0.0085 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0157 -0.0027 -0.0129 -0.0022 4. (0.99957) LP ( 2) O 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0242 -0.0114 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0303 0.0016 0.0000 0.0000 0.0000 0.0000 5. (0.99924) LP ( 3) O 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0150 -0.0041 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0299 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.00000) RY*( 1) O 1 s( 99.96%)p 0.00( 0.04%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) O 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 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%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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%)d 0.00( 0.00%) 13. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 9) O 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) O 1 s( 0.01%)p 1.00( 99.99%)d 0.00( 0.00%) 16. (0.00000) RY*(11) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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 1.00( 0.09%)d99.99( 99.91%) 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 1.00( 0.09%)d99.99( 99.91%) 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 0.01( 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 1.00( 0.24%)d99.99( 99.75%) 27. (0.00000) RY*(22) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00076) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 29. (0.00043) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 30. (0.00027) RY*( 3) H 2 s( 98.98%)p 0.01( 1.02%) 0.0044 0.9947 0.0190 0.0000 0.0000 -0.1010 31. (0.00003) RY*( 4) H 2 s( 86.08%)p 0.16( 13.92%) 32. (0.00000) RY*( 5) H 2 s( 15.04%)p 5.65( 84.96%) 33. (0.00000) BD*( 1) O 1 - H 2 ( 28.62%) 0.5350* O 1 s( 17.98%)p 4.55( 81.79%)d 0.01( 0.23%) ( 71.38%) -0.8449* H 2 s( 99.90%)p 0.00( 0.10%) 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 ======================================================================================== 4. LP ( 2) O 1 -- -- 90.0 90.0 -- -- -- -- 5. LP ( 3) O 1 -- -- 90.0 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 2. CR ( 1) O 1 / 31. RY*( 4) H 2 0.36 20.24 0.108 3. LP ( 1) O 1 / 30. RY*( 3) H 2 0.48 2.45 0.043 4. LP ( 2) O 1 / 29. RY*( 2) H 2 0.53 1.99 0.041 5. LP ( 3) O 1 / 28. RY*( 1) H 2 0.92 1.93 0.053 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HO) 1. BD ( 1) O 1 - H 2 1.00000 -0.75992 2. CR ( 1) O 1 0.99996 -19.00122 31(v) 3. LP ( 1) O 1 0.99973 -0.96309 30(v) 4. LP ( 2) O 1 0.99957 -0.42769 29(v) 5. LP ( 3) O 1 0.99924 -0.35474 28(v) 6. RY*( 1) O 1 0.00000 1.22479 7. RY*( 2) O 1 0.00000 0.43943 8. RY*( 3) O 1 0.00000 49.36456 9. RY*( 4) O 1 0.00000 0.42599 10. RY*( 5) O 1 0.00000 0.88018 11. RY*( 6) O 1 0.00000 4.71064 12. RY*( 7) O 1 0.00000 0.39414 13. RY*( 8) O 1 0.00000 0.85758 14. RY*( 9) O 1 0.00000 4.65210 15. RY*( 10) O 1 0.00000 0.45125 16. RY*( 11) O 1 0.00000 0.97209 17. RY*( 12) O 1 0.00000 5.00101 18. RY*( 13) O 1 0.00000 1.48600 19. RY*( 14) O 1 0.00000 6.53333 20. RY*( 15) O 1 0.00000 1.65982 21. RY*( 16) O 1 0.00000 6.67284 22. RY*( 17) O 1 0.00000 1.61452 23. RY*( 18) O 1 0.00000 6.61348 24. RY*( 19) O 1 0.00000 1.48661 25. RY*( 20) O 1 0.00000 6.53301 26. RY*( 21) O 1 0.00000 2.21690 27. RY*( 22) O 1 0.00000 6.84829 28. RY*( 1) H 2 0.00076 1.57240 29. RY*( 2) H 2 0.00043 1.56056 30. RY*( 3) H 2 0.00027 1.48770 31. RY*( 4) H 2 0.00003 1.24315 32. RY*( 5) H 2 0.00000 2.27742 33. BD*( 1) O 1 - H 2 0.00000 0.38148 ------------------------------- Total Lewis 4.99851 ( 99.9701%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00149 ( 0.0299%) ------------------------------- Total unit 1 5.00000 (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 O 1 S Cor( 1S) 0.99996 -18.97810 2 O 1 S Val( 2S) 0.93945 -1.00615 3 O 1 S Ryd( 4S) 0.00058 1.25741 4 O 1 S Ryd( 3S) 0.00002 0.44230 5 O 1 S Ryd( 5S) 0.00000 49.39077 6 O 1 px Val( 2p) 0.99683 -0.32566 7 O 1 px Ryd( 3p) 0.00135 0.43580 8 O 1 px Ryd( 4p) 0.00000 0.88715 9 O 1 px Ryd( 5p) 0.00000 4.73060 10 O 1 py Val( 2p) 0.00000 -0.17427 11 O 1 py Ryd( 3p) 0.00000 0.45807 12 O 1 py Ryd( 4p) 0.00000 0.89961 13 O 1 py Ryd( 5p) 0.00000 4.75482 14 O 1 pz Val( 2p) 0.74724 -0.27453 15 O 1 pz Ryd( 3p) 0.00031 0.46067 16 O 1 pz Ryd( 4p) 0.00015 0.98008 17 O 1 pz Ryd( 5p) 0.00001 5.02259 18 O 1 dxy Ryd( 3d) 0.00000 1.54554 19 O 1 dxy Ryd( 4d) 0.00000 6.62519 20 O 1 dxz Ryd( 3d) 0.00084 1.66847 21 O 1 dxz Ryd( 4d) 0.00000 6.68954 22 O 1 dyz Ryd( 3d) 0.00000 1.67634 23 O 1 dyz Ryd( 4d) 0.00000 6.71152 24 O 1 dx2y2 Ryd( 3d) 0.00005 1.55243 25 O 1 dx2y2 Ryd( 4d) 0.00001 6.63972 26 O 1 dz2 Ryd( 3d) 0.00167 2.24698 27 O 1 dz2 Ryd( 4d) 0.00001 6.89781 28 H 2 S Val( 1S) 0.30999 0.03813 29 H 2 S Ryd( 3S) 0.00016 1.42486 30 H 2 S Ryd( 2S) 0.00003 0.99331 31 H 2 px Ryd( 2p) 0.00098 1.56805 32 H 2 py Ryd( 2p) 0.00000 1.56658 33 H 2 pz Ryd( 2p) 0.00038 2.60220 WARNING: Population inversion found on atom O 1 Population inversion found on atom H 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.31154 0.99996 2.68351 0.00499 3.68846 H 2 0.18846 0.00000 0.30999 0.00155 0.31154 ======================================================================= * Total * 0.50000 0.99996 2.99350 0.00654 4.00000 Natural Population -------------------------------------------------------- Core 0.99996 ( 99.9959% of 1) Valence 2.99350 ( 99.7833% of 3) Natural Minimal Basis 3.99346 ( 99.8365% of 4) Natural Rydberg Basis 0.00654 ( 0.1635% of 4) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 0.94)2p( 1.74) H 2 1S( 0.31) 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 3.99878 0.00122 1 1 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 0.99996 ( 99.996% of 1) Valence Lewis 2.99883 ( 99.961% of 3) ================== ============================ Total Lewis 3.99878 ( 99.970% of 4) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 4) Rydberg non-Lewis 0.00122 ( 0.030% of 4) ================== ============================ Total non-Lewis 0.00122 ( 0.030% of 4) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) O 1 - H 2 ( 68.97%) 0.8305* O 1 s( 19.30%)p 4.17( 80.46%)d 0.01( 0.24%) -0.0000 -0.4387 -0.0240 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8967 -0.0193 0.0095 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0033 -0.0013 -0.0491 -0.0024 ( 31.03%) 0.5571* H 2 s( 99.89%)p 0.00( 0.11%) -0.9994 -0.0012 0.0046 0.0000 0.0000 -0.0328 2. (0.99996) 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 3. (0.99980) LP ( 1) O 1 s( 80.71%)p 0.24( 19.28%)d 0.00( 0.01%) -0.0000 0.8983 -0.0135 0.0040 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4390 0.0069 0.0092 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0065 0.0023 -0.0031 0.0019 4. (0.99902) LP ( 2) O 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0367 -0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0290 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.00000) LP*( 3) O 1 s( 99.92%)p 0.00( 0.08%)d 0.00( 0.00%) 6. (0.00000) RY*( 1) O 1 s(100.00%)p 0.00( 0.00%) 7. (0.00000) RY*( 2) O 1 s(100.00%) 8. (0.00000) RY*( 3) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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( 0.02%)p99.99( 99.98%)d 0.00( 0.00%) 16. (0.00000) RY*(11) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 17. (0.00000) RY*(12) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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 1.00( 0.08%)d99.99( 99.92%) 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( 0.04%)p 5.85( 0.21%)d99.99( 99.76%) 27. (0.00000) RY*(22) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00098) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 29. (0.00020) RY*( 2) H 2 s( 81.70%)p 0.22( 18.30%) 0.0127 0.9021 -0.0543 0.0000 0.0000 -0.4278 30. (0.00003) RY*( 3) H 2 s( 81.15%)p 0.23( 18.85%) 31. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*( 5) H 2 s( 37.26%)p 1.68( 62.74%) 33. (0.00000) BD*( 1) O 1 - H 2 ( 31.03%) 0.5571* O 1 s( 19.30%)p 4.17( 80.46%)d 0.01( 0.24%) ( 68.97%) -0.8305* H 2 s( 99.89%)p 0.00( 0.11%) 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 ======================================================================================== 4. LP ( 2) O 1 -- -- 90.0 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 2. CR ( 1) O 1 / 30. RY*( 3) H 2 0.42 20.66 0.118 3. LP ( 1) O 1 / 29. RY*( 2) H 2 0.34 2.51 0.037 4. LP ( 2) O 1 / 28. RY*( 1) H 2 1.17 1.90 0.059 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HO) 1. BD ( 1) O 1 - H 2 1.00000 -0.74056 2. CR ( 1) O 1 0.99996 -18.97812 30(v) 3. LP ( 1) O 1 0.99980 -0.88309 29(v) 4. LP ( 2) O 1 0.99902 -0.32749 28(v) 5. LP*( 3) O 1 0.00000 1.25540 6. RY*( 1) O 1 0.00000 0.44219 7. RY*( 2) O 1 0.00000 49.39077 8. RY*( 3) O 1 0.00000 0.43661 9. RY*( 4) O 1 0.00000 0.88718 10. RY*( 5) O 1 0.00000 4.73059 11. RY*( 6) O 1 0.00000 -0.17427 12. RY*( 7) O 1 0.00000 0.45807 13. RY*( 8) O 1 0.00000 0.89961 14. RY*( 9) O 1 0.00000 4.75482 15. RY*( 10) O 1 0.00000 0.45880 16. RY*( 11) O 1 0.00000 0.97924 17. RY*( 12) O 1 0.00000 5.02276 18. RY*( 13) O 1 0.00000 1.54554 19. RY*( 14) O 1 0.00000 6.62519 20. RY*( 15) O 1 0.00000 1.66954 21. RY*( 16) O 1 0.00000 6.68948 22. RY*( 17) O 1 0.00000 1.67634 23. RY*( 18) O 1 0.00000 6.71152 24. RY*( 19) O 1 0.00000 1.55257 25. RY*( 20) O 1 0.00000 6.63981 26. RY*( 21) O 1 0.00000 2.24287 27. RY*( 22) O 1 0.00000 6.89775 28. RY*( 1) H 2 0.00098 1.56805 29. RY*( 2) H 2 0.00020 1.62326 30. RY*( 3) H 2 0.00003 1.68072 31. RY*( 4) H 2 0.00000 1.56658 32. RY*( 5) H 2 0.00000 1.71168 33. BD*( 1) O 1 - H 2 0.00000 0.39444 ------------------------------- Total Lewis 3.99878 ( 99.9696%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00122 ( 0.0304%) ------------------------------- Total unit 1 4.00000 (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)\H1O1(2)\ESSELMAN\04-Jul-2 026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\HO hydrox yl\\0,2\O\H,1,0.976734\\Version=ES64L-G16RevC.01\HF=-75.7631636\S2=0.7 52446\S2-1=0.\S2A=0.750004\RMSD=1.357e-09\Dipole=0.,0.,0.6991163\Quadr upole=-0.8950901,0.1333417,0.7617484,0.,0.,0.\PG=C*V [C*(H1O1)]\\@ The archive entry for this job was punched. The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 1 minutes 5.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 4 21:04:44 2026.