Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/387904/Gau-45399.inp" -scrdir="/scratch/webmo-1704971/387904/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 45401. 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 18-Jun-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; ------------------ C2H6O anti ethanol ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.51474 B2 1.43049 B3 0.96255 B4 1.09723 B5 1.09723 B6 1.09263 B7 1.09176 B8 1.09176 A1 108.01281 A2 108.99443 A3 110.21962 A4 110.21962 A5 110.4262 A6 110.54944 A7 110.54944 D1 180. D2 120.53694 D3 -120.53694 D4 180. D5 -59.93945 D6 59.93945 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.514735 3 8 0 1.360376 0.000000 1.957084 4 1 0 1.376866 0.000000 2.919495 5 1 0 -0.523139 0.886806 1.893959 6 1 0 -0.523139 -0.886806 1.893959 7 1 0 -1.023930 0.000000 -0.381329 8 1 0 0.512079 0.884787 -0.383224 9 1 0 0.512079 -0.884787 -0.383224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514735 0.000000 3 O 2.383443 1.430488 0.000000 4 H 3.227881 1.967006 0.962552 0.000000 5 H 2.155732 1.097228 2.082796 2.334132 0.000000 6 H 2.155732 1.097228 2.082796 2.334132 1.773612 7 H 1.092632 2.154877 3.339625 4.081577 2.492820 8 H 1.091757 2.155764 2.641874 3.526848 2.501448 9 H 1.091757 2.155764 2.641874 3.526848 3.065253 6 7 8 9 6 H 0.000000 7 H 2.492820 0.000000 8 H 3.065253 1.772619 0.000000 9 H 2.501448 1.772619 1.769574 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.177293 -0.398179 -0.000000 2 6 0 0.000000 0.554923 0.000000 3 8 0 -1.199782 -0.224063 -0.000000 4 1 0 -1.958170 0.368689 0.000000 5 1 0 0.034427 1.200136 0.886806 6 1 0 0.034427 1.200136 -0.886806 7 1 0 2.117950 0.157706 -0.000000 8 1 0 1.152934 -1.037313 0.884787 9 1 0 1.152934 -1.037313 -0.884787 --------------------------------------------------------------------- Rotational constants (GHZ): 35.1984301 9.3287217 8.1242406 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 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 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 **** 4 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 **** 5 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 **** 6 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 **** 7 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 **** 8 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 **** 9 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 85 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.6689055966 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 117 RedAO= T EigKep= 1.23D-04 NBF= 79 38 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 79 38 ExpMin= 4.38D-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: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=39005246. 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. SCF Done: E(RB3LYP) = -155.098443999 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12387 -10.21834 -10.15946 -1.02248 -0.75391 Alpha occ. eigenvalues -- -0.61543 -0.52268 -0.46991 -0.40827 -0.38799 Alpha occ. eigenvalues -- -0.37022 -0.33964 -0.27999 Alpha virt. eigenvalues -- -0.00114 0.02143 0.03630 0.04367 0.06869 Alpha virt. eigenvalues -- 0.07718 0.08074 0.12433 0.14087 0.15422 Alpha virt. eigenvalues -- 0.16556 0.17761 0.17853 0.21021 0.22629 Alpha virt. eigenvalues -- 0.24025 0.24221 0.25032 0.30216 0.33783 Alpha virt. eigenvalues -- 0.39741 0.42138 0.45038 0.46670 0.49835 Alpha virt. eigenvalues -- 0.50957 0.57226 0.57882 0.59924 0.61462 Alpha virt. eigenvalues -- 0.63678 0.68624 0.69074 0.73400 0.80104 Alpha virt. eigenvalues -- 0.89353 0.89539 0.97862 0.99230 1.00733 Alpha virt. eigenvalues -- 1.05620 1.06248 1.14226 1.19641 1.23180 Alpha virt. eigenvalues -- 1.26709 1.33152 1.34119 1.45946 1.48202 Alpha virt. eigenvalues -- 1.54272 1.56673 1.68154 1.71339 1.75356 Alpha virt. eigenvalues -- 1.79650 1.81766 1.97392 2.06670 2.07240 Alpha virt. eigenvalues -- 2.15184 2.18090 2.21826 2.22868 2.29119 Alpha virt. eigenvalues -- 2.34482 2.36696 2.41609 2.44736 2.47430 Alpha virt. eigenvalues -- 2.60737 2.66421 2.68351 2.71064 2.74840 Alpha virt. eigenvalues -- 2.81910 2.95388 3.16825 3.23048 3.24331 Alpha virt. eigenvalues -- 3.25568 3.35496 3.39735 3.39804 3.46464 Alpha virt. eigenvalues -- 3.47889 3.52396 3.57195 3.88501 4.19547 Alpha virt. eigenvalues -- 4.22540 4.23550 4.48591 5.00434 5.36422 Alpha virt. eigenvalues -- 5.78004 6.87524 6.98452 7.01714 7.15612 Alpha virt. eigenvalues -- 7.31964 23.89965 24.01112 49.93872 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.12387 -10.21834 -10.15946 -1.02248 -0.75391 1 1 C 1S 0.00000 0.00120 0.56294 -0.00870 -0.08550 2 2S -0.00000 0.00093 0.46313 -0.01329 -0.13222 3 2PX -0.00008 -0.00038 -0.00012 -0.00815 -0.01796 4 2PY 0.00001 0.00029 0.00023 0.00317 0.01831 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00011 0.00080 0.01999 0.03271 0.34321 7 3PX 0.00054 0.00084 0.00090 -0.01774 -0.03210 8 3PY -0.00003 -0.00037 -0.00092 0.00513 0.03101 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00292 0.00354 -0.00845 0.03968 0.18821 11 4PX 0.00189 0.00028 0.00217 -0.02105 -0.00544 12 4PY -0.00060 -0.00011 -0.00102 0.00492 0.01139 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00715 0.00436 -0.01548 -0.04881 0.07061 15 5PX -0.00189 -0.00084 0.00227 0.01386 -0.01168 16 5PY 0.00078 0.00093 -0.00135 -0.00529 0.00530 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00006 0.00001 0.00007 -0.00120 -0.00215 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 -0.00004 -0.00002 0.00000 0.00117 0.00054 22 6D-2 -0.00006 -0.00004 0.00010 -0.00082 -0.00333 23 7D 0 -0.00031 0.00023 0.00068 0.00271 -0.00259 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 0.00023 0.00022 -0.00030 -0.00019 -0.00135 27 7D-2 0.00070 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0.00000 0.00000 0.00073 111 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S -0.00001 -0.00062 -0.00202 0.00000 0.00000 113 2S -0.00062 -0.00450 -0.00764 0.00000 0.00000 114 3S -0.00202 -0.00764 -0.00616 0.00000 0.00000 115 4PX 0.00000 0.00000 0.00000 0.00000 -0.00000 116 4PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 117 4PZ 0.00005 0.00041 -0.00001 0.00000 0.00000 111 112 113 114 115 111 4PZ 0.00101 112 9 H 1S 0.00005 0.08310 113 2S 0.00041 0.08266 0.16582 114 3S -0.00001 0.01457 0.04509 0.02622 115 4PX 0.00000 0.00000 0.00000 0.00000 0.00027 116 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4PZ 0.00007 0.00000 0.00000 0.00000 0.00000 116 117 116 4PY 0.00073 117 4PZ 0.00000 0.00101 Gross orbital populations: 1 1 1 C 1S 1.10313 2 2S 0.88552 3 2PX 0.21701 4 2PY 0.21869 5 2PZ 0.22567 6 3S 0.74642 7 3PX 0.49501 8 3PY 0.49308 9 3PZ 0.49544 10 4S 0.45994 11 4PX 0.27121 12 4PY 0.28348 13 4PZ 0.32030 14 5S 0.06597 15 5PX -0.01122 16 5PY -0.00125 17 5PZ 0.01630 18 6D 0 0.00264 19 6D+1 0.00036 20 6D-1 0.00411 21 6D+2 0.00139 22 6D-2 0.00375 23 7D 0 0.00323 24 7D+1 0.00649 25 7D-1 0.01371 26 7D+2 0.00429 27 7D-2 0.00987 28 2 C 1S 1.10336 29 2S 0.88549 30 2PX 0.18587 31 2PY 0.21232 32 2PZ 0.23300 33 3S 0.75576 34 3PX 0.43612 35 3PY 0.48453 36 3PZ 0.50916 37 4S 0.36039 38 4PX 0.15304 39 4PY 0.22844 40 4PZ 0.26361 41 5S 0.06963 42 5PX -0.01075 43 5PY -0.00040 44 5PZ 0.01408 45 6D 0 0.00365 46 6D+1 0.00223 47 6D-1 0.00597 48 6D+2 0.00356 49 6D-2 0.00658 50 7D 0 0.00663 51 7D+1 0.03077 52 7D-1 0.02716 53 7D+2 0.03715 54 7D-2 0.02333 55 3 O 1S 1.08390 56 2S 0.90915 57 2PX 0.26244 58 2PY 0.32055 59 2PZ 0.39313 60 3S 0.99790 61 3PX 0.58512 62 3PY 0.67268 63 3PZ 0.79075 64 4S 0.83433 65 4PX 0.36156 66 4PY 0.48289 67 4PZ 0.64272 68 5S -0.01605 69 5PX -0.01262 70 5PY 0.02471 71 5PZ 0.07890 72 6D 0 0.00040 73 6D+1 0.00007 74 6D-1 0.00018 75 6D+2 0.00017 76 6D-2 0.00135 77 7D 0 0.00315 78 7D+1 0.00223 79 7D-1 0.00303 80 7D+2 0.00353 81 7D-2 0.01196 82 4 H 1S 0.27321 83 2S 0.36276 84 3S 0.03922 85 4PX 0.02400 86 4PY 0.01807 87 4PZ 0.02089 88 5 H 1S 0.28409 89 2S 0.50688 90 3S 0.09335 91 4PX 0.00274 92 4PY 0.00843 93 4PZ 0.01136 94 6 H 1S 0.28409 95 2S 0.50688 96 3S 0.09335 97 4PX 0.00274 98 4PY 0.00843 99 4PZ 0.01136 100 7 H 1S 0.27908 101 2S 0.49789 102 3S 0.08690 103 4PX 0.01277 104 4PY 0.00675 105 4PZ 0.00502 106 8 H 1S 0.27942 107 2S 0.49497 108 3S 0.07933 109 4PX 0.00453 110 4PY 0.00858 111 4PZ 0.01137 112 9 H 1S 0.27942 113 2S 0.49497 114 3S 0.07933 115 4PX 0.00453 116 4PY 0.00858 117 4PZ 0.01137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081177 0.227475 -0.114822 0.021545 -0.058414 -0.058414 2 C 0.227475 4.813897 0.245556 -0.023943 0.442399 0.442399 3 O -0.114822 0.245556 8.136948 0.254695 -0.046922 -0.046922 4 H 0.021545 -0.023943 0.254695 0.501044 -0.007075 -0.007075 5 H -0.058414 0.442399 -0.046922 -0.007075 0.642668 -0.062478 6 H -0.058414 0.442399 -0.046922 -0.007075 -0.062478 0.642668 7 H 0.401321 -0.033743 0.009258 -0.000661 -0.003163 -0.003163 8 H 0.417339 -0.041684 0.000176 -0.000190 -0.008812 0.008633 9 H 0.417339 -0.041684 0.000176 -0.000190 0.008633 -0.008812 7 8 9 1 C 0.401321 0.417339 0.417339 2 C -0.033743 -0.041684 -0.041684 3 O 0.009258 0.000176 0.000176 4 H -0.000661 -0.000190 -0.000190 5 H -0.003163 -0.008812 0.008633 6 H -0.003163 0.008633 -0.008812 7 H 0.576085 -0.028762 -0.028762 8 H -0.028762 0.561797 -0.030291 9 H -0.028762 -0.030291 0.561797 Mulliken charges: 1 1 C -0.334545 2 C -0.030671 3 O -0.438142 4 H 0.261850 5 H 0.093164 6 H 0.093164 7 H 0.111591 8 H 0.121794 9 H 0.121794 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020634 2 C 0.155658 3 O -0.176292 Electronic spatial extent (au): = 194.9620 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1481 Y= 1.6675 Z= -0.0000 Tot= 1.6740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.0089 YY= -20.3585 ZZ= -20.4689 XY= -2.5256 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6032 YY= -0.7464 ZZ= -0.8569 XY= -2.5256 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.6349 YYY= 0.1853 ZZZ= -0.0000 XYY= -1.6003 XXY= 4.7191 XXZ= 0.0000 XZZ= -1.0199 YZZ= 0.1168 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -136.5945 YYYY= -63.5653 ZZZZ= -35.3594 XXXY= 3.2587 XXXZ= 0.0000 YYYX= 7.4667 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -36.8457 XXZZ= -34.4248 YYZZ= -14.9080 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.6089 N-N= 8.166890559657D+01 E-N=-5.260189944955D+02 KE= 1.544544284558D+02 Symmetry A' KE= 1.458004857455D+02 Symmetry A" KE= 8.653942710258D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.123866 29.130371 2 O -10.218338 15.960735 3 O -10.159458 15.954821 4 O -1.022479 2.559815 5 O -0.753911 1.492794 6 O -0.615429 1.500437 7 O -0.522678 1.582962 8 O -0.469913 1.039240 9 O -0.408266 1.644508 10 O -0.387985 1.222996 11 O -0.370220 1.204340 12 O -0.339642 1.850804 13 O -0.279991 2.083391 14 V -0.001136 0.420368 15 V 0.021430 0.375439 16 V 0.036297 0.350724 17 V 0.043672 0.261305 18 V 0.068689 0.343275 19 V 0.077181 0.238487 20 V 0.080742 0.230647 21 V 0.124327 0.409225 22 V 0.140871 0.533829 23 V 0.154219 0.694186 24 V 0.165557 1.007239 25 V 0.177607 0.695176 26 V 0.178525 0.811502 27 V 0.210209 1.555990 28 V 0.226294 0.954843 29 V 0.240255 0.772044 30 V 0.242209 0.638746 31 V 0.250319 0.967664 32 V 0.302159 0.850589 33 V 0.337832 0.830478 34 V 0.397410 0.890407 35 V 0.421380 0.928225 36 V 0.450378 0.984418 37 V 0.466703 0.958529 38 V 0.498352 1.538099 39 V 0.509566 1.981426 40 V 0.572256 1.615351 41 V 0.578823 1.698183 42 V 0.599239 1.855578 43 V 0.614620 1.699626 44 V 0.636775 1.818070 45 V 0.686241 1.406898 46 V 0.690738 1.650501 47 V 0.734002 1.687330 48 V 0.801045 1.945731 49 V 0.893531 1.445704 50 V 0.895391 1.934181 51 V 0.978623 1.887161 52 V 0.992298 1.591225 53 V 1.007330 1.923209 54 V 1.056205 1.752176 55 V 1.062477 2.432260 56 V 1.142257 2.131554 57 V 1.196406 2.061937 58 V 1.231798 2.356376 59 V 1.267088 2.270540 60 V 1.331516 2.629444 61 V 1.341193 2.065147 62 V 1.459464 2.092902 63 V 1.482017 3.333110 64 V 1.542715 2.300268 65 V 1.566733 2.883657 66 V 1.681537 2.621469 67 V 1.713395 2.479120 68 V 1.753561 2.507586 69 V 1.796496 2.705777 70 V 1.817658 2.657220 71 V 1.973923 2.761730 72 V 2.066699 3.064138 73 V 2.072400 3.080296 74 V 2.151839 3.643604 75 V 2.180896 3.929394 76 V 2.218261 3.990747 77 V 2.228676 3.888811 78 V 2.291187 3.792237 79 V 2.344821 4.104370 80 V 2.366961 3.203814 81 V 2.416089 3.942928 82 V 2.447363 3.219271 83 V 2.474302 3.223992 84 V 2.607368 3.984095 85 V 2.664206 3.961139 86 V 2.683510 4.054595 87 V 2.710641 4.076634 88 V 2.748400 4.250752 89 V 2.819099 4.857321 90 V 2.953878 4.992986 91 V 3.168246 6.127668 92 V 3.230476 5.592405 93 V 3.243311 5.982379 94 V 3.255685 5.912657 95 V 3.354958 5.262780 96 V 3.397350 5.280771 97 V 3.398043 5.386059 98 V 3.464640 5.131462 99 V 3.478886 6.005568 100 V 3.523959 5.504473 101 V 3.571950 5.939765 102 V 3.885014 6.598023 103 V 4.195470 6.177137 104 V 4.225397 6.272156 105 V 4.235499 6.347232 106 V 4.485910 7.140472 107 V 5.004335 11.776780 108 V 5.364220 11.731640 109 V 5.780037 12.160321 110 V 6.875236 10.280627 111 V 6.984522 10.377157 112 V 7.017140 10.405831 113 V 7.156118 10.577652 114 V 7.319643 10.780804 115 V 23.899648 60.310099 116 V 24.011118 60.400742 117 V 49.938722 123.705836 Total kinetic energy from orbitals= 1.544544284558D+02 ******************************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: C2H6O anti ethanol Storage needed: 41655 in NPA, 55215 in NBO (********** available) GSVD: LWork= 3897 too small for GESVD, short by 15075 words or 15075 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99937 -10.01932 2 C 1 S Val( 2S) 1.09755 -0.25640 3 C 1 S Ryd( 3S) 0.00169 0.71994 4 C 1 S Ryd( 4S) 0.00037 0.76482 5 C 1 S Ryd( 5S) 0.00000 23.32110 6 C 1 px Val( 2p) 1.11770 -0.09047 7 C 1 px Ryd( 4p) 0.00260 0.55016 8 C 1 px Ryd( 3p) 0.00018 0.38696 9 C 1 px Ryd( 5p) 0.00007 3.04773 10 C 1 py Val( 2p) 1.15092 -0.08872 11 C 1 py Ryd( 4p) 0.00120 0.51526 12 C 1 py Ryd( 3p) 0.00021 0.38456 13 C 1 py Ryd( 5p) 0.00006 3.01298 14 C 1 pz Val( 2p) 1.21309 -0.09052 15 C 1 pz Ryd( 4p) 0.00099 0.50477 16 C 1 pz Ryd( 3p) 0.00007 0.36043 17 C 1 pz Ryd( 5p) 0.00001 3.03337 18 C 1 dxy Ryd( 3d) 0.00149 2.05744 19 C 1 dxy Ryd( 4d) 0.00006 2.94832 20 C 1 dxz Ryd( 3d) 0.00007 1.64397 21 C 1 dxz Ryd( 4d) 0.00003 2.58895 22 C 1 dyz Ryd( 3d) 0.00163 1.95422 23 C 1 dyz Ryd( 4d) 0.00000 2.90720 24 C 1 dx2y2 Ryd( 3d) 0.00024 1.73548 25 C 1 dx2y2 Ryd( 4d) 0.00008 2.68052 26 C 1 dz2 Ryd( 3d) 0.00126 1.89643 27 C 1 dz2 Ryd( 4d) 0.00003 2.83726 28 C 2 S Cor( 1S) 1.99930 -10.09500 29 C 2 S Val( 2S) 1.01376 -0.25008 30 C 2 S Ryd( 3S) 0.00515 0.81295 31 C 2 S Ryd( 4S) 0.00029 1.01481 32 C 2 S Ryd( 5S) 0.00000 22.85382 33 C 2 px Val( 2p) 0.81493 -0.08107 34 C 2 px Ryd( 4p) 0.00219 0.68400 35 C 2 px Ryd( 3p) 0.00065 0.32334 36 C 2 px Ryd( 5p) 0.00020 2.79882 37 C 2 py Val( 2p) 1.01492 -0.08931 38 C 2 py Ryd( 4p) 0.00174 0.64369 39 C 2 py Ryd( 3p) 0.00011 0.25708 40 C 2 py Ryd( 5p) 0.00021 2.81615 41 C 2 pz Val( 2p) 1.16095 -0.08891 42 C 2 pz Ryd( 4p) 0.00127 0.71247 43 C 2 pz Ryd( 3p) 0.00006 0.24038 44 C 2 pz Ryd( 5p) 0.00015 2.92211 45 C 2 dxy Ryd( 3d) 0.00222 2.03006 46 C 2 dxy Ryd( 4d) 0.00026 3.15348 47 C 2 dxz Ryd( 3d) 0.00118 1.51581 48 C 2 dxz Ryd( 4d) 0.00006 2.67817 49 C 2 dyz Ryd( 3d) 0.00153 1.82025 50 C 2 dyz Ryd( 4d) 0.00017 2.99409 51 C 2 dx2y2 Ryd( 3d) 0.00129 1.64620 52 C 2 dx2y2 Ryd( 4d) 0.00015 2.85553 53 C 2 dz2 Ryd( 3d) 0.00135 1.84984 54 C 2 dz2 Ryd( 4d) 0.00005 3.03056 55 O 3 S Cor( 1S) 1.99979 -18.92214 56 O 3 S Val( 2S) 1.68933 -0.89956 57 O 3 S Ryd( 3S) 0.00270 0.71497 58 O 3 S Ryd( 4S) 0.00014 1.66975 59 O 3 S Ryd( 5S) 0.00000 49.35140 60 O 3 px Val( 2p) 1.39752 -0.27562 61 O 3 px Ryd( 3p) 0.00304 0.65181 62 O 3 px Ryd( 4p) 0.00034 0.89279 63 O 3 px Ryd( 5p) 0.00002 5.25605 64 O 3 py Val( 2p) 1.68937 -0.29733 65 O 3 py Ryd( 3p) 0.00109 0.61888 66 O 3 py Ryd( 4p) 0.00025 0.90714 67 O 3 py Ryd( 5p) 0.00004 5.07686 68 O 3 pz Val( 2p) 1.95929 -0.29925 69 O 3 pz Ryd( 3p) 0.00289 0.48393 70 O 3 pz Ryd( 4p) 0.00009 0.91388 71 O 3 pz Ryd( 5p) 0.00001 4.92911 72 O 3 dxy Ryd( 3d) 0.00128 2.61858 73 O 3 dxy Ryd( 4d) 0.00007 7.20784 74 O 3 dxz Ryd( 3d) 0.00011 2.07502 75 O 3 dxz Ryd( 4d) 0.00001 6.76349 76 O 3 dyz Ryd( 3d) 0.00146 2.04486 77 O 3 dyz Ryd( 4d) 0.00003 6.71448 78 O 3 dx2y2 Ryd( 3d) 0.00097 2.25997 79 O 3 dx2y2 Ryd( 4d) 0.00003 7.00626 80 O 3 dz2 Ryd( 3d) 0.00075 2.27768 81 O 3 dz2 Ryd( 4d) 0.00001 6.85647 82 H 4 S Val( 1S) 0.53651 0.11556 83 H 4 S Ryd( 2S) 0.00063 0.76677 84 H 4 S Ryd( 3S) 0.00031 1.91075 85 H 4 px Ryd( 2p) 0.00087 2.40937 86 H 4 py Ryd( 2p) 0.00084 2.08202 87 H 4 pz Ryd( 2p) 0.00163 1.65749 88 H 5 S Val( 1S) 0.84728 0.00505 89 H 5 S Ryd( 2S) 0.00152 0.56597 90 H 5 S Ryd( 3S) 0.00010 2.22738 91 H 5 px Ryd( 2p) 0.00007 2.05140 92 H 5 py Ryd( 2p) 0.00021 2.36455 93 H 5 pz Ryd( 2p) 0.00025 2.51906 94 H 6 S Val( 1S) 0.84728 0.00505 95 H 6 S Ryd( 2S) 0.00152 0.56597 96 H 6 S Ryd( 3S) 0.00010 2.22738 97 H 6 px Ryd( 2p) 0.00007 2.05140 98 H 6 py Ryd( 2p) 0.00021 2.36455 99 H 6 pz Ryd( 2p) 0.00025 2.51906 100 H 7 S Val( 1S) 0.79889 0.02904 101 H 7 S Ryd( 2S) 0.00053 0.69577 102 H 7 S Ryd( 3S) 0.00010 2.05702 103 H 7 px Ryd( 2p) 0.00024 2.64298 104 H 7 py Ryd( 2p) 0.00013 2.20913 105 H 7 pz Ryd( 2p) 0.00010 1.93587 106 H 8 S Val( 1S) 0.79561 0.03905 107 H 8 S Ryd( 2S) 0.00110 0.74588 108 H 8 S Ryd( 3S) 0.00012 2.01124 109 H 8 px Ryd( 2p) 0.00011 2.02717 110 H 8 py Ryd( 2p) 0.00018 2.27786 111 H 8 pz Ryd( 2p) 0.00020 2.51217 112 H 9 S Val( 1S) 0.79561 0.03905 113 H 9 S Ryd( 2S) 0.00110 0.74588 114 H 9 S Ryd( 3S) 0.00012 2.01124 115 H 9 px Ryd( 2p) 0.00011 2.02717 116 H 9 py Ryd( 2p) 0.00018 2.27786 117 H 9 pz Ryd( 2p) 0.00020 2.51217 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.59095 1.99937 4.57925 0.01233 6.59095 C 2 -0.02415 1.99930 4.00457 0.02028 6.02415 O 3 -0.75062 1.99979 6.73551 0.01532 8.75062 H 4 0.45922 0.00000 0.53651 0.00426 0.54078 H 5 0.15056 0.00000 0.84728 0.00216 0.84944 H 6 0.15056 0.00000 0.84728 0.00216 0.84944 H 7 0.20000 0.00000 0.79889 0.00110 0.80000 H 8 0.20268 0.00000 0.79561 0.00171 0.79732 H 9 0.20268 0.00000 0.79561 0.00171 0.79732 ======================================================================= * Total * 0.00000 5.99846 19.94053 0.06102 26.00000 Natural Population -------------------------------------------------------- Core 5.99846 ( 99.9743% of 6) Valence 19.94053 ( 99.7026% of 20) Natural Minimal Basis 25.93898 ( 99.7653% of 26) Natural Rydberg Basis 0.06102 ( 0.2347% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.48) C 2 [core]2S( 1.01)2p( 2.99)3S( 0.01)3d( 0.01)4p( 0.01) O 3 [core]2S( 1.69)2p( 5.05)3p( 0.01) H 4 1S( 0.54) H 5 1S( 0.85) H 6 1S( 0.85) H 7 1S( 0.80) H 8 1S( 0.80) H 9 1S( 0.80) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 25.85837 0.14163 3 8 0 2 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99845 ( 99.974% of 6) Valence Lewis 19.85991 ( 99.300% of 20) ================== ============================ Total Lewis 25.85837 ( 99.455% of 26) ----------------------------------------------------- Valence non-Lewis 0.11014 ( 0.424% of 26) Rydberg non-Lewis 0.03149 ( 0.121% of 26) ================== ============================ Total non-Lewis 0.14163 ( 0.545% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99218) BD ( 1) C 1 - C 2 ( 49.66%) 0.7047* C 1 s( 28.86%)p 2.46( 71.03%)d 0.00( 0.11%) 0.0002 0.5364 -0.0289 0.0001 -0.0000 -0.6513 0.0161 -0.0096 0.0027 0.5344 -0.0131 0.0101 -0.0019 0.0000 -0.0000 0.0000 -0.0000 -0.0265 0.0020 0.0000 -0.0000 0.0000 -0.0000 0.0061 -0.0006 -0.0173 0.0032 ( 50.34%) 0.7095* C 2 s( 30.65%)p 2.26( 69.27%)d 0.00( 0.09%) 0.0001 0.5530 -0.0254 0.0063 -0.0004 0.6446 -0.0061 -0.0157 0.0005 -0.5262 -0.0038 0.0042 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.0273 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0009 0.0028 -0.0094 -0.0032 2. (1.98385) BD ( 1) C 1 - H 7 ( 59.83%) 0.7735* C 1 s( 23.37%)p 3.27( 76.53%)d 0.00( 0.10%) -0.0001 0.4834 0.0074 -0.0012 -0.0001 0.7569 -0.0038 -0.0059 0.0005 0.4384 0.0140 -0.0003 0.0004 -0.0000 -0.0000 0.0000 -0.0000 0.0237 0.0020 0.0000 -0.0000 0.0000 -0.0000 0.0084 0.0026 -0.0178 0.0016 ( 40.17%) 0.6338* H 7 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0002 0.0001 -0.0153 -0.0062 0.0000 3. (1.98853) BD ( 1) C 1 - H 8 ( 60.25%) 0.7762* C 1 s( 23.93%)p 3.18( 75.98%)d 0.00( 0.09%) -0.0000 -0.4891 -0.0092 -0.0011 -0.0001 0.0167 0.0097 0.0007 -0.0006 0.5100 -0.0029 -0.0013 0.0003 -0.7066 -0.0108 0.0021 -0.0012 0.0008 -0.0025 0.0028 -0.0010 0.0251 0.0008 0.0061 0.0023 -0.0154 -0.0008 ( 39.75%) 0.6305* H 8 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0017 -0.0001 0.0006 -0.0104 0.0124 4. (1.98853) BD ( 1) C 1 - H 9 ( 60.25%) 0.7762* C 1 s( 23.93%)p 3.18( 75.98%)d 0.00( 0.09%) -0.0000 -0.4891 -0.0092 -0.0011 -0.0001 0.0167 0.0097 0.0007 -0.0006 0.5100 -0.0029 -0.0013 0.0003 0.7066 0.0108 -0.0021 0.0012 0.0008 -0.0025 -0.0028 0.0010 -0.0251 -0.0008 0.0061 0.0023 -0.0154 -0.0008 ( 39.75%) 0.6305* H 9 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0017 -0.0001 0.0006 -0.0104 -0.0124 5. (1.99586) BD ( 1) C 2 - O 3 ( 33.03%) 0.5747* C 2 s( 21.87%)p 3.56( 77.90%)d 0.01( 0.23%) 0.0000 0.4645 -0.0533 -0.0090 -0.0005 -0.7614 0.0420 -0.0002 0.0035 -0.4438 0.0231 -0.0006 0.0050 -0.0000 -0.0000 -0.0000 -0.0000 0.0277 0.0147 0.0000 -0.0000 0.0000 -0.0000 0.0246 -0.0034 -0.0256 -0.0026 ( 66.97%) 0.8183* O 3 s( 29.44%)p 2.39( 70.49%)d 0.00( 0.06%) 0.0000 0.5419 0.0278 -0.0024 -0.0002 0.6851 -0.0169 -0.0121 0.0016 0.4847 -0.0063 -0.0115 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0192 0.0039 0.0000 0.0000 0.0000 0.0000 -0.0061 0.0022 -0.0145 -0.0007 6. (1.98764) BD ( 1) C 2 - H 5 ( 58.18%) 0.7628* C 2 s( 23.96%)p 3.17( 75.93%)d 0.00( 0.11%) -0.0000 0.4887 0.0272 -0.0002 0.0003 -0.0018 -0.0010 -0.0001 0.0008 0.5098 0.0065 0.0025 0.0007 0.7065 0.0142 0.0041 0.0023 -0.0020 0.0014 0.0027 -0.0004 0.0246 0.0038 -0.0116 0.0003 0.0181 0.0015 ( 41.82%) 0.6467* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0042 -0.0002 0.0004 -0.0117 -0.0138 7. (1.98764) BD ( 1) C 2 - H 6 ( 58.18%) 0.7628* C 2 s( 23.96%)p 3.17( 75.93%)d 0.00( 0.11%) -0.0000 0.4887 0.0272 -0.0002 0.0003 -0.0018 -0.0010 -0.0001 0.0008 0.5098 0.0065 0.0025 0.0007 -0.7065 -0.0142 -0.0041 -0.0023 -0.0020 0.0014 -0.0027 0.0004 -0.0246 -0.0038 -0.0116 0.0003 0.0181 0.0015 ( 41.82%) 0.6467* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0042 -0.0002 0.0004 -0.0117 0.0138 8. (1.98903) BD ( 1) O 3 - H 4 ( 73.17%) 0.8554* O 3 s( 20.48%)p 3.88( 79.43%)d 0.00( 0.08%) -0.0002 0.4525 0.0024 0.0069 0.0000 -0.7239 0.0353 -0.0065 -0.0015 0.5186 0.0006 -0.0001 -0.0023 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.0059 0.0000 0.0000 0.0000 0.0000 -0.0060 0.0009 -0.0168 -0.0000 ( 26.83%) 0.5180* H 4 s( 99.86%)p 0.00( 0.14%) 0.9993 -0.0007 0.0017 0.0309 -0.0210 0.0000 9. (1.99937) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0002 -0.0000 0.0000 -0.0000 -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 10. (1.99930) CR ( 1) C 2 s(100.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 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 11. (1.99979) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 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 12. (1.98464) LP ( 1) O 3 s( 50.14%)p 0.99( 49.83%)d 0.00( 0.04%) 0.0000 0.7079 -0.0158 -0.0018 0.0001 -0.0614 0.0033 0.0047 0.0007 -0.7031 -0.0064 -0.0019 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.0027 0.0002 0.0000 0.0000 0.0000 0.0000 0.0190 -0.0023 0.0037 0.0009 13. (1.96201) LP ( 2) O 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0250 0.0050 -0.0018 0.0000 0.0000 -0.0034 0.0021 0.0266 -0.0038 0.0000 0.0000 0.0000 0.0000 14. (0.00343) RY*( 1) C 1 s( 17.60%)p 4.56( 80.31%)d 0.12( 2.09%) -0.0000 0.0010 0.4180 -0.0365 0.0005 -0.0131 -0.7872 0.0065 0.0444 0.0222 -0.3999 -0.1428 -0.0181 -0.0000 -0.0000 -0.0000 0.0000 -0.0048 -0.0368 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.1284 0.0095 0.0461 15. (0.00088) RY*( 2) C 1 s( 0.00%)p 1.00( 85.04%)d 0.18( 14.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0236 0.8997 0.1736 0.1007 0.0000 -0.0000 0.2300 0.0195 -0.3099 -0.0179 -0.0000 0.0000 0.0000 -0.0000 16. (0.00051) RY*( 3) C 1 s( 61.48%)p 0.58( 35.64%)d 0.05( 2.88%) -0.0000 0.0002 0.1798 0.7631 -0.0089 -0.0062 -0.0467 0.1872 0.2675 0.0081 0.3272 -0.1837 -0.3266 -0.0000 -0.0000 -0.0000 0.0000 -0.1395 0.0781 0.0000 -0.0000 0.0000 0.0000 -0.0350 -0.0298 -0.0247 -0.0236 17. (0.00032) RY*( 4) C 1 s( 25.46%)p 2.35( 59.73%)d 0.58( 14.81%) 0.0000 0.0047 -0.2655 0.4287 0.0179 0.0167 0.2026 0.2192 -0.2135 -0.0121 -0.6766 -0.0522 0.0406 0.0000 0.0000 0.0000 -0.0000 0.1366 -0.2080 -0.0000 -0.0000 -0.0000 -0.0000 -0.1852 0.0034 -0.1673 0.1545 18. (0.00017) RY*( 5) C 1 s( 0.00%)p 1.00( 28.84%)d 2.47( 71.16%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0206 0.3219 -0.4258 0.0551 0.0000 -0.0000 0.0677 -0.3971 0.7300 0.1282 -0.0000 -0.0000 -0.0000 0.0000 19. (0.00015) RY*( 6) C 1 s( 3.30%)p11.81( 38.97%)d17.49( 57.73%) 0.0000 -0.0004 0.1494 -0.1010 -0.0219 0.0297 0.3347 -0.1637 0.0915 -0.0009 -0.3366 -0.3580 0.0090 -0.0000 -0.0000 0.0000 -0.0000 -0.6822 0.2791 0.0000 -0.0000 0.0000 -0.0000 -0.0148 -0.1291 0.1238 -0.0431 20. (0.00003) RY*( 7) C 1 s( 5.19%)p 3.36( 17.46%)d14.90( 77.34%) 21. (0.00000) RY*( 8) C 1 s( 6.08%)p11.99( 72.94%)d 3.45( 20.98%) 22. (0.00000) RY*( 9) C 1 s( 3.14%)p26.97( 84.65%)d 3.89( 12.21%) 23. (0.00000) RY*(10) C 1 s( 57.96%)p 0.36( 21.11%)d 0.36( 20.94%) 24. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 74.75%)d 0.34( 25.25%) 25. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 26. (0.00000) RY*(13) C 1 s( 11.18%)p 7.76( 86.79%)d 0.18( 2.02%) 27. (0.00000) RY*(14) C 1 s( 2.09%)p 1.74( 3.63%)d45.20( 94.29%) 28. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 5.92%)d15.90( 94.08%) 29. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 5.23%)d18.12( 94.77%) 30. (0.00000) RY*(17) C 1 s( 3.00%)p31.15( 93.40%)d 1.20( 3.61%) 31. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 32. (0.00000) RY*(19) C 1 s( 99.42%)p 0.00( 0.18%)d 0.00( 0.40%) 33. (0.00000) RY*(20) C 1 s( 0.75%)p 2.16( 1.61%)d99.99( 97.64%) 34. (0.00000) RY*(21) C 1 s( 3.14%)p 0.83( 2.60%)d30.00( 94.26%) 35. (0.00000) RY*(22) C 1 s( 0.12%)p11.25( 1.34%)d99.99( 98.54%) 36. (0.00314) RY*( 1) C 2 s( 38.40%)p 0.80( 30.73%)d 0.80( 30.88%) -0.0000 0.0189 0.6169 -0.0490 -0.0263 -0.0228 -0.1178 0.2305 0.1324 -0.0580 -0.4256 0.0220 0.1931 0.0000 0.0000 -0.0000 -0.0000 0.3135 -0.1062 0.0000 -0.0000 0.0000 0.0000 -0.4075 0.1363 0.1107 -0.0479 37. (0.00203) RY*( 2) C 2 s( 0.51%)p99.99( 63.13%)d71.65( 36.36%) -0.0000 0.0089 0.0489 0.0507 -0.0057 -0.0551 -0.6490 -0.2712 0.1174 -0.0114 -0.3360 0.0634 -0.0516 -0.0000 -0.0000 -0.0000 -0.0000 -0.5699 0.1698 -0.0000 -0.0000 -0.0000 -0.0000 0.0255 0.0952 0.0098 0.0167 38. (0.00157) RY*( 3) C 2 s( 0.00%)p 1.00( 8.53%)d10.73( 91.47%) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0199 0.1188 -0.0085 0.2658 -0.0000 0.0000 0.8184 -0.1766 0.3397 0.3136 -0.0000 -0.0000 0.0000 -0.0000 39. (0.00116) RY*( 4) C 2 s( 0.00%)p 1.00( 78.22%)d 0.28( 21.78%) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0266 0.8584 -0.1147 0.1776 -0.0000 0.0000 -0.3436 -0.0868 0.3007 0.0417 -0.0000 -0.0000 0.0000 -0.0000 40. (0.00111) RY*( 5) C 2 s( 10.80%)p 4.04( 43.62%)d 4.22( 45.59%) -0.0000 -0.0090 0.3179 -0.0774 0.0291 -0.0185 0.0547 -0.2568 0.0345 -0.0381 0.5552 -0.2156 0.0978 0.0000 0.0000 -0.0000 -0.0000 -0.3053 0.0443 0.0000 -0.0000 0.0000 0.0000 -0.3929 -0.1991 0.3879 -0.1271 41. (0.00053) RY*( 6) C 2 s( 29.26%)p 1.83( 53.54%)d 0.59( 17.19%) 0.0000 0.0023 -0.2184 0.4949 0.0021 0.0003 -0.3935 0.1059 0.4261 0.0013 0.2766 -0.1585 -0.2935 -0.0000 -0.0000 -0.0000 -0.0000 0.3429 -0.0369 -0.0000 0.0000 -0.0000 -0.0000 -0.2243 0.0358 0.0287 0.0242 42. (0.00015) RY*( 7) C 2 s( 31.90%)p 2.07( 66.17%)d 0.06( 1.93%) -0.0000 -0.0066 0.1457 0.5453 -0.0186 -0.0037 0.4945 -0.5112 0.1458 -0.0007 -0.3033 0.1088 -0.1754 -0.0000 -0.0000 -0.0000 -0.0000 0.0040 0.0901 -0.0000 0.0000 -0.0000 -0.0000 0.0094 -0.0234 0.1019 0.0111 43. (0.00003) RY*( 8) C 2 s( 27.97%)p 1.19( 33.15%)d 1.39( 38.89%) 44. (0.00000) RY*( 9) C 2 s( 12.16%)p 7.06( 85.84%)d 0.16( 2.00%) 45. (0.00000) RY*(10) C 2 s( 13.61%)p 2.41( 32.77%)d 3.94( 53.62%) 46. (0.00000) RY*(11) C 2 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 47. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 48. (0.00000) RY*(13) C 2 s( 2.70%)p26.85( 72.40%)d 9.23( 24.90%) 49. (0.00000) RY*(14) C 2 s( 3.54%)p 1.13( 4.00%)d26.11( 92.45%) 50. (0.00000) RY*(15) C 2 s( 99.81%)p 0.00( 0.14%)d 0.00( 0.04%) 51. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 2.77%)d35.16( 97.23%) 52. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 15.37%)d 5.51( 84.63%) 53. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 1.22%)d80.77( 98.78%) 54. (0.00000) RY*(19) C 2 s( 2.29%)p40.95( 93.77%)d 1.72( 3.94%) 55. (0.00000) RY*(20) C 2 s( 6.95%)p 1.91( 13.24%)d11.48( 79.81%) 56. (0.00000) RY*(21) C 2 s( 18.99%)p 0.41( 7.86%)d 3.85( 73.14%) 57. (0.00000) RY*(22) C 2 s( 0.69%)p 0.67( 0.46%)d99.99( 98.85%) 58. (0.00261) RY*( 1) O 3 s( 31.43%)p 1.96( 61.57%)d 0.22( 7.00%) 0.0000 0.0028 0.5544 0.0830 0.0036 -0.0221 -0.4930 -0.0936 0.0028 -0.0100 0.5872 -0.1271 0.0472 0.0000 0.0000 0.0000 0.0000 -0.1513 -0.0127 0.0000 0.0000 0.0000 0.0000 0.2111 0.0379 -0.0233 -0.0206 59. (0.00185) RY*( 2) O 3 s( 0.00%)p 1.00( 92.40%)d 0.08( 7.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9495 -0.1457 0.0304 0.0000 0.0000 -0.2011 -0.0483 -0.1822 -0.0068 0.0000 0.0000 0.0000 0.0000 60. (0.00052) RY*( 3) O 3 s( 60.28%)p 0.43( 26.13%)d 0.23( 13.59%) 0.0000 -0.0033 0.7295 -0.2655 0.0079 0.0019 0.4277 0.0253 0.1421 -0.0201 -0.2180 0.0633 0.0752 0.0000 0.0000 0.0000 0.0000 -0.0893 0.0096 0.0000 0.0000 0.0000 0.0000 -0.2283 0.0522 0.2593 -0.0759 61. (0.00009) RY*( 4) O 3 s( 10.36%)p 6.48( 67.17%)d 2.17( 22.47%) 62. (0.00003) RY*( 5) O 3 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 63. (0.00002) RY*( 6) O 3 s( 1.43%)p48.60( 69.40%)d20.43( 29.17%) 64. (0.00001) RY*( 7) O 3 s( 0.34%)p99.99( 95.99%)d10.63( 3.67%) 65. (0.00000) RY*( 8) O 3 s( 87.52%)p 0.14( 12.28%)d 0.00( 0.20%) 66. (0.00000) RY*( 9) O 3 s( 0.44%)p99.99( 97.54%)d 4.64( 2.02%) 67. (0.00000) RY*(10) O 3 s( 1.42%)p69.42( 98.31%)d 0.19( 0.27%) 68. (0.00000) RY*(11) O 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 69. (0.00000) RY*(12) O 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 70. (0.00000) RY*(13) O 3 s( 0.79%)p37.69( 29.63%)d88.49( 69.58%) 71. (0.00000) RY*(14) O 3 s( 0.00%)p 1.00( 9.28%)d 9.78( 90.72%) 72. (0.00000) RY*(15) O 3 s( 99.97%)p 0.00( 0.03%)d 0.00( 0.01%) 73. (0.00000) RY*(16) O 3 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 74. (0.00000) RY*(17) O 3 s( 0.00%)p 1.00( 7.29%)d12.72( 92.71%) 75. (0.00000) RY*(18) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 76. (0.00000) RY*(19) O 3 s( 1.59%)p 6.51( 10.34%)d55.47( 88.07%) 77. (0.00000) RY*(20) O 3 s( 0.52%)p26.55( 13.76%)d99.99( 85.72%) 78. (0.00001) RY*(21) O 3 s( 3.51%)p 2.09( 7.32%)d25.40( 89.16%) 79. (0.00000) RY*(22) O 3 s( 0.36%)p 4.09( 1.49%)d99.99( 98.15%) 80. (0.00163) RY*( 1) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 81. (0.00114) RY*( 2) H 4 s( 28.06%)p 2.56( 71.94%) -0.0007 0.4991 0.1775 0.4924 0.6906 0.0000 82. (0.00051) RY*( 3) H 4 s( 79.62%)p 0.26( 20.38%) 0.0098 0.8057 -0.3834 -0.4082 -0.1927 -0.0000 83. (0.00024) RY*( 4) H 4 s( 88.33%)p 0.13( 11.67%) 0.0009 0.2515 0.9056 -0.2389 -0.2441 0.0000 84. (0.00001) RY*( 5) H 4 s( 4.12%)p23.25( 95.88%) 85. (0.00156) RY*( 1) H 5 s( 98.30%)p 0.02( 1.70%) 0.0051 0.9914 -0.0030 -0.1007 0.0828 -0.0035 86. (0.00016) RY*( 2) H 5 s( 40.96%)p 1.44( 59.04%) -0.0027 0.0882 0.6339 0.3266 -0.6236 0.3080 87. (0.00008) RY*( 3) H 5 s( 30.00%)p 2.33( 70.00%) 88. (0.00005) RY*( 4) H 5 s( 22.21%)p 3.50( 77.79%) 89. (0.00003) RY*( 5) H 5 s( 8.57%)p10.67( 91.43%) 90. (0.00156) RY*( 1) H 6 s( 98.30%)p 0.02( 1.70%) 0.0051 0.9914 -0.0030 -0.1007 0.0828 0.0035 91. (0.00016) RY*( 2) H 6 s( 40.96%)p 1.44( 59.04%) -0.0027 0.0882 0.6339 0.3266 -0.6236 -0.3080 92. (0.00008) RY*( 3) H 6 s( 30.00%)p 2.33( 70.00%) 93. (0.00005) RY*( 4) H 6 s( 22.21%)p 3.50( 77.79%) 94. (0.00003) RY*( 5) H 6 s( 8.57%)p10.67( 91.43%) 95. (0.00057) RY*( 1) H 7 s( 93.64%)p 0.07( 6.36%) -0.0036 0.9676 0.0093 -0.2513 0.0201 0.0000 96. (0.00015) RY*( 2) H 7 s( 50.35%)p 0.99( 49.65%) 0.0013 -0.0692 0.7062 -0.1858 0.6797 0.0000 97. (0.00010) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 98. (0.00006) RY*( 4) H 7 s( 50.19%)p 0.99( 49.81%) 99. (0.00001) RY*( 5) H 7 s( 5.84%)p16.12( 94.16%) 100. (0.00111) RY*( 1) H 8 s( 98.68%)p 0.01( 1.32%) -0.0031 0.9934 0.0012 -0.0749 0.0739 -0.0459 101. (0.00015) RY*( 2) H 8 s( 57.78%)p 0.73( 42.22%) 0.0019 -0.0335 0.7594 -0.4056 0.2875 0.4184 102. (0.00010) RY*( 3) H 8 s( 0.37%)p99.99( 99.63%) 0.0008 0.0462 0.0396 0.7995 0.4402 0.4042 103. (0.00008) RY*( 4) H 8 s( 31.16%)p 2.21( 68.84%) 104. (0.00004) RY*( 5) H 8 s( 12.03%)p 7.31( 87.97%) 105. (0.00111) RY*( 1) H 9 s( 98.68%)p 0.01( 1.32%) -0.0031 0.9934 0.0012 -0.0749 0.0739 0.0459 106. (0.00015) RY*( 2) H 9 s( 57.78%)p 0.73( 42.22%) 0.0019 -0.0335 0.7594 -0.4056 0.2875 -0.4184 107. (0.00010) RY*( 3) H 9 s( 0.37%)p99.99( 99.63%) 0.0008 0.0462 0.0396 0.7995 0.4402 -0.4042 108. (0.00008) RY*( 4) H 9 s( 31.16%)p 2.21( 68.84%) 109. (0.00004) RY*( 5) H 9 s( 12.03%)p 7.31( 87.97%) 110. (0.00984) BD*( 1) C 1 - C 2 ( 50.34%) 0.7095* C 1 s( 28.86%)p 2.46( 71.03%)d 0.00( 0.11%) 0.0002 0.5364 -0.0289 0.0001 -0.0000 -0.6513 0.0161 -0.0096 0.0027 0.5344 -0.0131 0.0101 -0.0019 0.0000 -0.0000 0.0000 -0.0000 -0.0265 0.0020 0.0000 -0.0000 0.0000 -0.0000 0.0061 -0.0006 -0.0173 0.0032 ( 49.66%) -0.7047* C 2 s( 30.65%)p 2.26( 69.27%)d 0.00( 0.09%) 0.0001 0.5530 -0.0254 0.0063 -0.0004 0.6446 -0.0061 -0.0157 0.0005 -0.5262 -0.0038 0.0042 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.0273 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0009 0.0028 -0.0094 -0.0032 111. (0.00380) BD*( 1) C 1 - H 7 ( 40.17%) 0.6338* C 1 s( 23.37%)p 3.27( 76.53%)d 0.00( 0.10%) 0.0001 -0.4834 -0.0074 0.0012 0.0001 -0.7569 0.0038 0.0059 -0.0005 -0.4384 -0.0140 0.0003 -0.0004 0.0000 0.0000 -0.0000 0.0000 -0.0237 -0.0020 -0.0000 0.0000 -0.0000 0.0000 -0.0084 -0.0026 0.0178 -0.0016 ( 59.83%) -0.7735* H 7 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0002 -0.0001 0.0153 0.0062 -0.0000 112. (0.00896) BD*( 1) C 1 - H 8 ( 39.75%) 0.6305* C 1 s( 23.93%)p 3.18( 75.98%)d 0.00( 0.09%) 0.0000 0.4891 0.0092 0.0011 0.0001 -0.0167 -0.0097 -0.0007 0.0006 -0.5100 0.0029 0.0013 -0.0003 0.7066 0.0108 -0.0021 0.0012 -0.0008 0.0025 -0.0028 0.0010 -0.0251 -0.0008 -0.0061 -0.0023 0.0154 0.0008 ( 60.25%) -0.7762* H 8 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0017 0.0001 -0.0006 0.0104 -0.0124 113. (0.00896) BD*( 1) C 1 - H 9 ( 39.75%) 0.6305* C 1 s( 23.93%)p 3.18( 75.98%)d 0.00( 0.09%) 0.0000 0.4891 0.0092 0.0011 0.0001 -0.0167 -0.0097 -0.0007 0.0006 -0.5100 0.0029 0.0013 -0.0003 -0.7066 -0.0108 0.0021 -0.0012 -0.0008 0.0025 0.0028 -0.0010 0.0251 0.0008 -0.0061 -0.0023 0.0154 0.0008 ( 60.25%) -0.7762* H 9 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0017 0.0001 -0.0006 0.0104 0.0124 114. (0.01734) BD*( 1) C 2 - O 3 ( 66.97%) 0.8183* C 2 s( 21.87%)p 3.56( 77.90%)d 0.01( 0.23%) 0.0000 0.4645 -0.0533 -0.0090 -0.0005 -0.7614 0.0420 -0.0002 0.0035 -0.4438 0.0231 -0.0006 0.0050 -0.0000 -0.0000 -0.0000 -0.0000 0.0277 0.0147 0.0000 -0.0000 0.0000 -0.0000 0.0246 -0.0034 -0.0256 -0.0026 ( 33.03%) -0.5747* O 3 s( 29.44%)p 2.39( 70.49%)d 0.00( 0.06%) 0.0000 0.5419 0.0278 -0.0024 -0.0002 0.6851 -0.0169 -0.0121 0.0016 0.4847 -0.0063 -0.0115 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0192 0.0039 0.0000 0.0000 0.0000 0.0000 -0.0061 0.0022 -0.0145 -0.0007 115. (0.02815) BD*( 1) C 2 - H 5 ( 41.82%) 0.6467* C 2 s( 23.96%)p 3.17( 75.93%)d 0.00( 0.11%) 0.0000 -0.4887 -0.0272 0.0002 -0.0003 0.0018 0.0010 0.0001 -0.0008 -0.5098 -0.0065 -0.0025 -0.0007 -0.7065 -0.0142 -0.0041 -0.0023 0.0020 -0.0014 -0.0027 0.0004 -0.0246 -0.0038 0.0116 -0.0003 -0.0181 -0.0015 ( 58.18%) -0.7628* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0042 0.0002 -0.0004 0.0117 0.0138 116. (0.02815) BD*( 1) C 2 - H 6 ( 41.82%) 0.6467* C 2 s( 23.96%)p 3.17( 75.93%)d 0.00( 0.11%) 0.0000 -0.4887 -0.0272 0.0002 -0.0003 0.0018 0.0010 0.0001 -0.0008 -0.5098 -0.0065 -0.0025 -0.0007 0.7065 0.0142 0.0041 0.0023 0.0020 -0.0014 0.0027 -0.0004 0.0246 0.0038 0.0116 -0.0003 -0.0181 -0.0015 ( 58.18%) -0.7628* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0042 0.0002 -0.0004 0.0117 -0.0138 117. (0.00494) BD*( 1) O 3 - H 4 ( 26.83%) 0.5180* O 3 s( 20.48%)p 3.88( 79.43%)d 0.00( 0.08%) 0.0002 -0.4525 -0.0024 -0.0069 -0.0000 0.7239 -0.0353 0.0065 0.0015 -0.5186 -0.0006 0.0001 0.0023 -0.0000 -0.0000 -0.0000 -0.0000 0.0220 0.0059 -0.0000 -0.0000 -0.0000 -0.0000 0.0060 -0.0009 0.0168 0.0000 ( 73.17%) -0.8554* H 4 s( 99.86%)p 0.00( 0.14%) -0.9993 0.0007 -0.0017 -0.0309 0.0210 -0.0000 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 ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 141.0 -- -- -- 90.0 319.7 1.3 5. BD ( 1) C 2 - O 3 90.0 213.0 90.0 210.2 2.8 90.0 35.3 2.3 6. BD ( 1) C 2 - H 5 36.1 86.9 35.5 90.2 2.0 -- -- -- 7. BD ( 1) C 2 - H 6 143.9 86.9 144.5 90.2 2.0 -- -- -- 8. BD ( 1) O 3 - H 4 90.0 142.0 90.0 143.4 1.4 -- -- -- 12. LP ( 1) O 3 -- -- 90.0 265.8 -- -- -- -- 13. LP ( 2) O 3 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 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 1. BD ( 1) C 1 - C 2 / 58. RY*( 1) O 3 0.94 1.47 0.033 1. BD ( 1) C 1 - C 2 /117. BD*( 1) O 3 - H 4 1.64 1.05 0.037 2. BD ( 1) C 1 - H 7 /114. BD*( 1) C 2 - O 3 3.95 0.78 0.050 3. BD ( 1) C 1 - H 8 /114. BD*( 1) C 2 - O 3 0.54 0.78 0.018 3. BD ( 1) C 1 - H 8 /116. BD*( 1) C 2 - H 6 2.39 0.87 0.041 4. BD ( 1) C 1 - H 9 /114. BD*( 1) C 2 - O 3 0.54 0.78 0.018 4. BD ( 1) C 1 - H 9 /115. BD*( 1) C 2 - H 5 2.39 0.87 0.041 5. BD ( 1) C 2 - O 3 /111. BD*( 1) C 1 - H 7 1.22 1.21 0.034 6. BD ( 1) C 2 - H 5 / 59. RY*( 2) O 3 0.58 1.23 0.024 6. BD ( 1) C 2 - H 5 /113. BD*( 1) C 1 - H 9 2.72 0.91 0.044 6. BD ( 1) C 2 - H 5 /114. BD*( 1) C 2 - O 3 0.59 0.79 0.019 7. BD ( 1) C 2 - H 6 / 59. RY*( 2) O 3 0.58 1.23 0.024 7. BD ( 1) C 2 - H 6 /112. BD*( 1) C 1 - H 8 2.72 0.91 0.044 7. BD ( 1) C 2 - H 6 /114. BD*( 1) C 2 - O 3 0.59 0.79 0.019 8. BD ( 1) O 3 - H 4 / 14. RY*( 1) C 1 1.01 1.48 0.035 8. BD ( 1) O 3 - H 4 / 37. RY*( 2) C 2 1.67 1.47 0.044 8. BD ( 1) O 3 - H 4 /110. BD*( 1) C 1 - C 2 2.11 1.10 0.043 9. CR ( 1) C 1 / 42. RY*( 7) C 2 0.88 10.73 0.087 10. CR ( 1) C 2 / 17. RY*( 4) C 1 0.73 11.09 0.080 10. CR ( 1) C 2 /114. BD*( 1) C 2 - O 3 1.42 10.38 0.109 11. CR ( 1) O 3 / 36. RY*( 1) C 2 0.92 20.10 0.121 11. CR ( 1) O 3 / 37. RY*( 2) C 2 0.92 19.68 0.120 11. CR ( 1) O 3 / 83. RY*( 4) H 4 0.82 21.06 0.117 12. LP ( 1) O 3 / 36. RY*( 1) C 2 2.85 1.79 0.064 12. LP ( 1) O 3 / 81. RY*( 2) H 4 0.99 2.31 0.043 12. LP ( 1) O 3 /110. BD*( 1) C 1 - C 2 0.88 1.01 0.027 12. LP ( 1) O 3 /111. BD*( 1) C 1 - H 7 0.61 1.02 0.022 12. LP ( 1) O 3 /115. BD*( 1) C 2 - H 5 0.62 0.99 0.022 12. LP ( 1) O 3 /116. BD*( 1) C 2 - H 6 0.62 0.99 0.022 13. LP ( 2) O 3 / 38. RY*( 3) C 2 1.20 1.89 0.043 13. LP ( 2) O 3 / 80. RY*( 1) H 4 2.10 1.96 0.058 13. LP ( 2) O 3 /115. BD*( 1) C 2 - H 5 6.22 0.68 0.058 13. LP ( 2) O 3 /116. BD*( 1) C 2 - H 6 6.22 0.68 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H6O) 1. BD ( 1) C 1 - C 2 1.99218 -0.62129 117(v),58(v) 2. BD ( 1) C 1 - H 7 1.98385 -0.49948 114(v) 3. BD ( 1) C 1 - H 8 1.98853 -0.49609 116(v),114(v) 4. BD ( 1) C 1 - H 9 1.98853 -0.49609 115(v),114(v) 5. BD ( 1) C 2 - O 3 1.99586 -0.80960 111(v) 6. BD ( 1) C 2 - H 5 1.98764 -0.50656 113(v),114(g),59(v) 7. BD ( 1) C 2 - H 6 1.98764 -0.50656 112(v),114(g),59(v) 8. BD ( 1) O 3 - H 4 1.98903 -0.71410 110(v),37(v),14(r) 9. CR ( 1) C 1 1.99937 -10.01916 42(v) 10. CR ( 1) C 2 1.99930 -10.09491 114(g),17(v) 11. CR ( 1) O 3 1.99979 -18.92234 37(v),36(v),83(v) 12. LP ( 1) O 3 1.98464 -0.61719 36(v),81(v),110(v),115(v) 116(v),111(r) 13. LP ( 2) O 3 1.96201 -0.30061 115(v),116(v),80(v),38(v) 14. RY*( 1) C 1 0.00343 0.76827 15. RY*( 2) C 1 0.00088 0.68748 16. RY*( 3) C 1 0.00051 1.30290 17. RY*( 4) C 1 0.00032 0.99975 18. RY*( 5) C 1 0.00017 1.71465 19. RY*( 6) C 1 0.00015 1.05040 20. RY*( 7) C 1 0.00003 1.82669 21. RY*( 8) C 1 0.00000 0.75063 22. RY*( 9) C 1 0.00000 2.40447 23. RY*( 10) C 1 0.00000 0.94865 24. RY*( 11) C 1 0.00000 0.82483 25. RY*( 12) C 1 0.00000 3.04009 26. RY*( 13) C 1 0.00000 0.52701 27. RY*( 14) C 1 0.00000 3.10356 28. RY*( 15) C 1 0.00000 1.61984 29. RY*( 16) C 1 0.00000 2.46050 30. RY*( 17) C 1 0.00000 2.46567 31. RY*( 18) C 1 0.00000 2.64379 32. RY*( 19) C 1 0.00000 23.24192 33. RY*( 20) C 1 0.00000 2.71370 34. RY*( 21) C 1 0.00000 1.94294 35. RY*( 22) C 1 0.00000 2.79864 36. RY*( 1) C 2 0.00314 1.17581 37. RY*( 2) C 2 0.00203 0.75398 38. RY*( 3) C 2 0.00157 1.58708 39. RY*( 4) C 2 0.00116 0.90423 40. RY*( 5) C 2 0.00111 1.27940 41. RY*( 6) C 2 0.00053 2.28783 42. RY*( 7) C 2 0.00015 0.71310 43. RY*( 8) C 2 0.00003 1.31943 44. RY*( 9) C 2 0.00000 2.23251 45. RY*( 10) C 2 0.00000 1.30060 46. RY*( 11) C 2 0.00000 0.22381 47. RY*( 12) C 2 0.00000 3.05651 48. RY*( 13) C 2 0.00000 1.73411 49. RY*( 14) C 2 0.00000 3.21622 50. RY*( 15) C 2 0.00000 22.86700 51. RY*( 16) C 2 0.00000 2.94334 52. RY*( 17) C 2 0.00000 1.59525 53. RY*( 18) C 2 0.00000 2.57106 54. RY*( 19) C 2 0.00000 0.41525 55. RY*( 20) C 2 0.00000 2.74998 56. RY*( 21) C 2 0.00000 1.60072 57. RY*( 22) C 2 0.00000 3.10150 58. RY*( 1) O 3 0.00261 0.84434 59. RY*( 2) O 3 0.00185 0.72040 60. RY*( 3) O 3 0.00052 0.76154 61. RY*( 4) O 3 0.00009 1.29046 62. RY*( 5) O 3 0.00003 1.91869 63. RY*( 6) O 3 0.00002 2.16209 64. RY*( 7) O 3 0.00001 1.12518 65. RY*( 8) O 3 0.00000 1.63679 66. RY*( 9) O 3 0.00000 5.06895 67. RY*( 10) O 3 0.00000 5.20274 68. RY*( 11) O 3 0.00000 0.79420 69. RY*( 12) O 3 0.00000 4.92520 70. RY*( 13) O 3 0.00000 2.04065 71. RY*( 14) O 3 0.00000 6.67081 72. RY*( 15) O 3 0.00000 49.32312 73. RY*( 16) O 3 0.00000 6.81510 74. RY*( 17) O 3 0.00000 2.03447 75. RY*( 18) O 3 0.00000 6.71807 76. RY*( 19) O 3 0.00000 2.17460 77. RY*( 20) O 3 0.00000 6.03951 78. RY*( 21) O 3 0.00001 2.20413 79. RY*( 22) O 3 0.00000 6.81432 80. RY*( 1) H 4 0.00163 1.65749 81. RY*( 2) H 4 0.00114 1.68836 82. RY*( 3) H 4 0.00051 0.81004 83. RY*( 4) H 4 0.00024 2.14139 84. RY*( 5) H 4 0.00001 2.52102 85. RY*( 1) H 5 0.00156 0.59856 86. RY*( 2) H 5 0.00016 2.01925 87. RY*( 3) H 5 0.00008 2.30919 88. RY*( 4) H 5 0.00005 2.67202 89. RY*( 5) H 5 0.00003 2.12633 90. RY*( 1) H 6 0.00156 0.59856 91. RY*( 2) H 6 0.00016 2.01925 92. RY*( 3) H 6 0.00008 2.30919 93. RY*( 4) H 6 0.00005 2.67202 94. RY*( 5) H 6 0.00003 2.12633 95. RY*( 1) H 7 0.00057 0.86977 96. RY*( 2) H 7 0.00015 2.02719 97. RY*( 3) H 7 0.00010 1.93587 98. RY*( 4) H 7 0.00006 2.08068 99. RY*( 5) H 7 0.00001 2.62608 100. RY*( 1) H 8 0.00111 0.78232 101. RY*( 2) H 8 0.00015 2.02565 102. RY*( 3) H 8 0.00010 1.97316 103. RY*( 4) H 8 0.00008 2.26978 104. RY*( 5) H 8 0.00004 2.52142 105. RY*( 1) H 9 0.00111 0.78232 106. RY*( 2) H 9 0.00015 2.02565 107. RY*( 3) H 9 0.00010 1.97316 108. RY*( 4) H 9 0.00008 2.26978 109. RY*( 5) H 9 0.00004 2.52142 110. BD*( 1) C 1 - C 2 0.00984 0.38904 111. BD*( 1) C 1 - H 7 0.00380 0.39863 112. BD*( 1) C 1 - H 8 0.00896 0.40349 113. BD*( 1) C 1 - H 9 0.00896 0.40349 114. BD*( 1) C 2 - O 3 0.01734 0.28352 115. BD*( 1) C 2 - H 5 0.02815 0.37448 116. BD*( 1) C 2 - H 6 0.02815 0.37448 117. BD*( 1) O 3 - H 4 0.00494 0.43155 ------------------------------- Total Lewis 25.85837 ( 99.4553%) Valence non-Lewis 0.11014 ( 0.4236%) Rydberg non-Lewis 0.03149 ( 0.1211%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C2H6O1\ESSELMAN\18-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C2H6O anti ethanol\\0,1\C\C,1,1.514735036\O,2,1.430488041,1,108.012807\H,3,0.962 552488,2,108.9944336,1,180.,0\H,2,1.097228288,1,110.2196178,3,120.5369 434,0\H,2,1.097228288,1,110.2196178,3,-120.5369434,0\H,1,1.092632068,2 ,110.4262022,3,180.,0\H,1,1.091757146,2,110.5494357,3,-59.93945499,0\H ,1,1.091757146,2,110.5494357,3,59.93945499,0\\Version=ES64L-G16RevC.01 \State=1-A'\HF=-155.098444\RMSD=6.661e-09\Dipole=-0.5465427,0.,0.36750 59\Quadrupole=-1.6998988,-0.6370495,2.3369483,0.,0.4634327,0.\PG=CS [S G(C2H2O1),X(H4)]\\@ The archive entry for this job was punched. IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 1 minutes 33.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 18 20:26:31 2026.